diff --git a/alphabase/constants/const_files/amino_acid.tsv b/alphabase/constants/const_files/amino_acid.tsv index 4685cb21..63ba93ad 100644 --- a/alphabase/constants/const_files/amino_acid.tsv +++ b/alphabase/constants/const_files/amino_acid.tsv @@ -1,29 +1,29 @@ formula smiles -A C(3)H(5)N(1)O(1)S(0) N([Fl])([Fl])[C@@]([H])(C)C(=O)[Ts] +A C(3)H(5)N(1)O(1)S(0) [NH2:1][C@@H](C)C(=O)[OH:2] B C(1000000) -C C(3)H(5)N(1)O(1)S(1) N([Fl])([Fl])[C@@]([H])(CS)C(=O)[Ts] -D C(4)H(5)N(1)O(3)S(0) N([Fl])([Fl])[C@@]([H])(CC(=O)O)C(=O)[Ts] -E C(5)H(7)N(1)O(3)S(0) N([Fl])([Fl])[C@@]([H])(CCC(=O)O)C(=O)[Ts] -F C(9)H(9)N(1)O(1)S(0) N([Fl])([Fl])[C@@]([H])(Cc1ccccc1)C(=O)[Ts] -G C(2)H(3)N(1)O(1)S(0) N([Fl])([Fl])CC(=O)[Ts] -H C(6)H(7)N(3)O(1)S(0) N([Fl])([Fl])[C@@]([H])(CC1=CN=C-N1)C(=O)[Ts] -I C(6)H(11)N(1)O(1)S(0) N([Fl])([Fl])[C@@]([H])([C@]([H])(CC)C)C(=O)[Ts] +C C(3)H(5)N(1)O(1)S(1) [NH2:1][C@@H](CS)C(=O)[OH:2] +D C(4)H(5)N(1)O(3)S(0) [NH2:1][C@@H](CC(=O)O)C(=O)[OH:2] +E C(5)H(7)N(1)O(3)S(0) [NH2:1][C@@H](CCC(=O)O)C(=O)[OH:2] +F C(9)H(9)N(1)O(1)S(0) [NH2:1][C@@H](Cc1ccccc1)C(=O)[OH:2] +G C(2)H(3)N(1)O(1)S(0) [NH2:1]CC(=O)[OH:2] +H C(6)H(7)N(3)O(1)S(0) [NH2:1][C@@H](Cc1cnc[nH]1)C(=O)[OH:2] +I C(6)H(11)N(1)O(1)S(0) [NH2:1][C@H](C(=O)[OH:2])[C@@H](C)CC J C(6)H(11)N(1)O(1)S(0) -K C(6)H(12)N(2)O(1)S(0) N([Fl])([Fl])[C@@]([H])(CCCCN)C(=O)[Ts] -L C(6)H(11)N(1)O(1)S(0) N([Fl])([Fl])[C@@]([H])(CC(C)C)C(=O)[Ts] -M C(5)H(9)N(1)O(1)S(1) N([Fl])([Fl])[C@@]([H])(CCSC)C(=O)[Ts] -N C(4)H(6)N(2)O(2)S(0) N([Fl])([Fl])[C@@]([H])(CC(=O)N)C(=O)[Ts] -O C(12)H(19)N(3)O(2) C[C@@H]1CC=N[C@H]1C(=O)NCCCC[C@@H](C(=O)[Ts])N([Fl])([Fl]) -P C(5)H(7)N(1)O(1)S(0) N1([Fl])[C@@]([H])(CCC1)C(=O)[Ts] -Q C(5)H(8)N(2)O(2)S(0) N([Fl])([Fl])[C@@]([H])(CCC(=O)N)C(=O)[Ts] -R C(6)H(12)N(4)O(1)S(0) N([Fl])([Fl])[C@@]([H])(CCCNC(=N)N)C(=O)[Ts] -S C(3)H(5)N(1)O(2)S(0) N([Fl])([Fl])[C@@]([H])(CO)C(=O)[Ts] -T C(4)H(7)N(1)O(2)S(0) N([Fl])([Fl])[C@@]([H])([C@]([H])(O)C)C(=O)[Ts] -U C(3)H(5)N(1)O(1)Se(1) N([Fl])([Fl])[C@@]([H])(C[Se][H])C(=O)[Ts] -V C(5)H(9)N(1)O(1)S(0) N([Fl])([Fl])[C@@]([H])(C(C)C)C(=O)[Ts] -W C(11)H(10)N(2)O(1)S(0) N([Fl])([Fl])[C@@]([H])(CC(=CN2)C1=C2C=CC=C1)C(=O)[Ts] +K C(6)H(12)N(2)O(1)S(0) [NH2:1][C@@H](CCCCN)C(=O)[OH:2] +L C(6)H(11)N(1)O(1)S(0) [NH2:1][C@@H](CC(C)C)C(=O)[OH:2] +M C(5)H(9)N(1)O(1)S(1) [NH2:1][C@@H](CCSC)C(=O)[OH:2] +N C(4)H(6)N(2)O(2)S(0) [NH2:1][C@@H](CC(N)=O)C(=O)[OH:2] +O C(12)H(19)N(3)O(2) [NH2:1][C@@H](CCCCNC(=O)[C@@H]1N=CC[C@H]1C)C(=O)[OH:2] +P C(5)H(7)N(1)O(1)S(0) [NH:1]1CCC[C@H]1C(=O)[OH:2] +Q C(5)H(8)N(2)O(2)S(0) [NH2:1][C@@H](CCC(N)=O)C(=O)[OH:2] +R C(6)H(12)N(4)O(1)S(0) [NH2:1][C@@H](CCCNC(=N)N)C(=O)[OH:2] +S C(3)H(5)N(1)O(2)S(0) [NH2:1][C@@H](CO)C(=O)[OH:2] +T C(4)H(7)N(1)O(2)S(0) [NH2:1][C@H](C(=O)[OH:2])[C@@H](C)O +U C(3)H(5)N(1)O(1)Se(1) [NH2:1][C@@H](C[SeH])C(=O)[OH:2] +V C(5)H(9)N(1)O(1)S(0) [NH2:1][C@H](C(=O)[OH:2])C(C)C +W C(11)H(10)N(2)O(1)S(0) [NH2:1][C@@H](Cc1c[nH]c2ccccc12)C(=O)[OH:2] X C(1000000) -Y C(9)H(9)N(1)O(2)S(0) N([Fl])([Fl])[C@@]([H])(Cc1ccc(O)cc1)C(=O)[Ts] +Y C(9)H(9)N(1)O(2)S(0) [NH2:1][C@@H](Cc1ccc(O)cc1)C(=O)[OH:2] Z C(1000000) s C(3)H(5)N(1)O(2)S(0) t C(4)H(8)N(1)O(5)P(1) diff --git a/alphabase/constants/const_files/modification.tsv b/alphabase/constants/const_files/modification.tsv index 8634b852..a7ea021e 100644 --- a/alphabase/constants/const_files/modification.tsv +++ b/alphabase/constants/const_files/modification.tsv @@ -1,49 +1,49 @@ mod_name unimod_mass unimod_avge_mass composition unimod_modloss modloss_composition classification unimod_id smiles modloss_importance Acetyl@T 42.010565 42.0367 H(2)C(2)O(1) 0.0 Post-translational 1 0.0 -Acetyl@Protein_N-term 42.010565 42.0367 H(2)C(2)O(1) 0.0 Post-translational 1 CC(=O)[Lv] 0.0 +Acetyl@Protein_N-term 42.010565 42.0367 H(2)C(2)O(1) 0.0 Post-translational 1 [NH2:1]C(C)=O 0.0 Acetyl@S 42.010565 42.0367 H(2)C(2)O(1) 0.0 Post-translational 1 0.0 Acetyl@C 42.010565 42.0367 H(2)C(2)O(1) 0.0 Post-translational 1 0.0 -Acetyl@Any_N-term 42.010565 42.0367 H(2)C(2)O(1) 0.0 Multiple 1 CC(=O)[Lv] 0.0 -Acetyl@K 42.010565 42.0367 H(2)C(2)O(1) 0.0 Multiple 1 CC(=O)NCCCC[C@H](N([Fl])([Fl]))C(=O)[Ts] 0.0 +Acetyl@Any_N-term 42.010565 42.0367 H(2)C(2)O(1) 0.0 Multiple 1 [NH2:1]C(C)=O 0.0 +Acetyl@K 42.010565 42.0367 H(2)C(2)O(1) 0.0 Multiple 1 [NH2:1][C@@H](CCCCNC(C)=O)C(=O)[OH:2] 0.0 Acetyl@Y 42.010565 42.0367 H(2)C(2)O(1) 0.0 Chemical derivative 1 0.0 Acetyl@H 42.010565 42.0367 H(2)C(2)O(1) 0.0 Chemical derivative 1 0.0 Acetyl@R 42.010565 42.0367 H(2)C(2)O(1) 0.0 Artefact 1 0.0 -Amidated@Any_C-term -0.984016 -0.9848 H(1)N(1)O(-1) 0.0 Artefact 2 N 0.0 -Amidated@Protein_C-term -0.984016 -0.9848 H(1)N(1)O(-1) 0.0 Post-translational 2 N 0.0 -Biotin@Any_N-term 226.077598 226.2954 H(14)C(10)N(2)O(2)S(1) 0.0 Chemical derivative 3 C(=O)CCCCC1SCC2NC(=O)NC21 0.0 -Biotin@K 226.077598 226.2954 H(14)C(10)N(2)O(2)S(1) 0.0 Post-translational 3 O=C(CCCCC1SCC2NC(=O)NC21)NCCCC[C@H](N([Fl])([Fl]))C(=O)[Ts] 0.0 +Amidated@Any_C-term -0.984016 -0.9848 H(1)N(1)O(-1) 0.0 Artefact 2 [NH3:2] 0.0 +Amidated@Protein_C-term -0.984016 -0.9848 H(1)N(1)O(-1) 0.0 Post-translational 2 [NH3:2] 0.0 +Biotin@Any_N-term 226.077598 226.2954 H(14)C(10)N(2)O(2)S(1) 0.0 Chemical derivative 3 [NH2:1]C(=O)CCCCC1SCC2NC(=O)NC21 0.0 +Biotin@K 226.077598 226.2954 H(14)C(10)N(2)O(2)S(1) 0.0 Post-translational 3 [NH2:1][C@@H](CCCCNC(=O)CCCCC1SCC2NC(=O)NC21)C(=O)[OH:2] 0.0 Carbamidomethyl@Y 57.021464 57.0513 H(3)C(2)N(1)O(1) 0.0 Artefact 4 0.0 Carbamidomethyl@T 57.021464 57.0513 H(3)C(2)N(1)O(1) 0.0 Artefact 4 0.0 Carbamidomethyl@S 57.021464 57.0513 H(3)C(2)N(1)O(1) 0.0 Artefact 4 0.0 Carbamidomethyl@E 57.021464 57.0513 H(3)C(2)N(1)O(1) 0.0 Artefact 4 0.0 Carbamidomethyl@D 57.021464 57.0513 H(3)C(2)N(1)O(1) 0.0 Artefact 4 0.0 Carbamidomethyl@H 57.021464 57.0513 H(3)C(2)N(1)O(1) 0.0 Artefact 4 0.0 -Carbamidomethyl@Any_N-term 57.021464 57.0513 H(3)C(2)N(1)O(1) 0.0 Artefact 4 C(=O)NC 0.0 +Carbamidomethyl@Any_N-term 57.021464 57.0513 H(3)C(2)N(1)O(1) 0.0 Artefact 4 [NH2:1]C(=O)NC 0.0 Carbamidomethyl@K 57.021464 57.0513 H(3)C(2)N(1)O(1) 0.0 Artefact 4 0.0 -Carbamidomethyl@C 57.021464 57.0513 H(3)C(2)N(1)O(1) 0.0 Chemical derivative 4 C(C(C(=O)[Ts])N([Fl])([Fl]))SCC(=O)N 0.0 +Carbamidomethyl@C 57.021464 57.0513 H(3)C(2)N(1)O(1) 0.0 Chemical derivative 4 [NH2:1]C(CSCC(N)=O)C(=O)[OH:2] 0.0 Carbamidomethyl@U 57.021464 57.0513 H(3)C(2)N(1)O(1) 0.0 Chemical derivative 4 0.0 -Carbamidomethyl@M 57.021464 57.0513 H(3)C(2)N(1)O(1) 105.024835 H(7)C(3)N(1)O(1)S(1) Chemical derivative 4 CS(CCC(N([Fl])([Fl]))C([Ts])=O)=CC(N)=O 0.5 +Carbamidomethyl@M 57.021464 57.0513 H(3)C(2)N(1)O(1) 105.024835 H(7)C(3)N(1)O(1)S(1) Chemical derivative 4 [NH2:1]C(CCS(C)=CC(N)=O)C(=O)[OH:2] 0.5 Carbamyl@Y 43.005814 43.0247 H(1)C(1)N(1)O(1) 0.0 Chemical derivative 5 0.0 Carbamyl@T 43.005814 43.0247 H(1)C(1)N(1)O(1) 0.0 Chemical derivative 5 0.0 Carbamyl@S 43.005814 43.0247 H(1)C(1)N(1)O(1) 0.0 Chemical derivative 5 0.0 Carbamyl@M 43.005814 43.0247 H(1)C(1)N(1)O(1) 0.0 Artefact 5 0.0 Carbamyl@C 43.005814 43.0247 H(1)C(1)N(1)O(1) 0.0 Artefact 5 0.0 Carbamyl@R 43.005814 43.0247 H(1)C(1)N(1)O(1) 0.0 Artefact 5 0.0 -Carbamyl@Any_N-term 43.005814 43.0247 H(1)C(1)N(1)O(1) 0.0 Multiple 5 C(=O)N 0.0 +Carbamyl@Any_N-term 43.005814 43.0247 H(1)C(1)N(1)O(1) 0.0 Multiple 5 [NH2:1]C(N)=O 0.0 Carbamyl@K 43.005814 43.0247 H(1)C(1)N(1)O(1) 0.0 Multiple 5 0.0 -Carbamyl@Protein_N-term 43.005814 43.0247 H(1)C(1)N(1)O(1) 0.0 Post-translational 5 C(=O)N 0.0 +Carbamyl@Protein_N-term 43.005814 43.0247 H(1)C(1)N(1)O(1) 0.0 Post-translational 5 [NH2:1]C(N)=O 0.0 Carboxymethyl@Any_N-term 58.005479 58.0361 H(2)C(2)O(2) 0.0 Artefact 6 0.0 Carboxymethyl@K 58.005479 58.0361 H(2)C(2)O(2) 0.0 Artefact 6 0.0 Carboxymethyl@C 58.005479 58.0361 H(2)C(2)O(2) 0.0 Chemical derivative 6 0.0 Carboxymethyl@W 58.005479 58.0361 H(2)C(2)O(2) 0.0 Chemical derivative 6 0.0 Carboxymethyl@U 58.005479 58.0361 H(2)C(2)O(2) 0.0 Chemical derivative 6 0.0 -Deamidated@Q 0.984016 0.9848 H(-1)N(-1)O(1) 0.0 Artefact 7 C(CC(=O)O)[C@@H](C(=O)[Ts])N([Fl])([Fl]) 0.0 -Deamidated@R 0.984016 0.9848 H(-1)N(-1)O(1) 43.005814 H(1)C(1)N(1)O(1) Post-translational 7 NC(=O)NCCC[C@H](N([Fl])([Fl]))C(=O)[Ts] 0.5 -Deamidated@N 0.984016 0.9848 H(-1)N(-1)O(1) 0.0 Artefact 7 C([C@@H](C(=O)[Ts])N([Fl])([Fl]))C(=O)O 0.0 +Deamidated@Q 0.984016 0.9848 H(-1)N(-1)O(1) 0.0 Artefact 7 [NH2:1][C@@H](CCC(=O)O)C(=O)[OH:2] 0.0 +Deamidated@R 0.984016 0.9848 H(-1)N(-1)O(1) 43.005814 H(1)C(1)N(1)O(1) Post-translational 7 [NH2:1][C@@H](CCCNC(N)=O)C(=O)[OH:2] 0.5 +Deamidated@N 0.984016 0.9848 H(-1)N(-1)O(1) 0.0 Artefact 7 [NH2:1][C@@H](CC(=O)O)C(=O)[OH:2] 0.0 Deamidated@F^Protein_N-term 0.984016 0.9848 H(-1)N(-1)O(1) 0.0 Post-translational 7 0.0 ICAT-G@C 486.251206 486.6253 H(38)C(22)N(4)O(6)S(1) 0.0 Isotopic label 8 0.0 ICAT-G:2H(8)@C 494.30142 494.6746 H(30)2H(8)C(22)N(4)O(6)S(1) 0.0 Isotopic label 9 0.0 -Met->Hse@M^Any_C-term -29.992806 -30.0922 H(-2)C(-1)O(1)S(-1) 0.0 Chemical derivative 10 N([Fl])([Fl])[C@H](C(=O)[Ts])CCO 0.0 +Met->Hse@M^Any_C-term -29.992806 -30.0922 H(-2)C(-1)O(1)S(-1) 0.0 Chemical derivative 10 [NH2:1][C@@H](CCO)C(=O)[OH:2] 0.0 Met->Hsl@M^Any_C-term -48.003371 -48.1075 H(-4)C(-1)S(-1) 0.0 Chemical derivative 11 0.0 ICAT-D:2H(8)@C 450.275205 450.6221 H(26)2H(8)C(20)N(4)O(5)S(1) 0.0 Isotopic label 12 0.0 ICAT-D@C 442.224991 442.5728 H(34)C(20)N(4)O(5)S(1) 0.0 Isotopic label 13 0.0 @@ -52,12 +52,12 @@ PEO-Iodoacetyl-LC-Biotin@C 414.193691 414.5196 H(30)C(18)N(4)O(5)S(1) 0.0 Chemi Phospho@E 79.966331 79.9799 H(1)O(3)P(1) 0.0 Post-translational 21 0.0 Phospho@R 79.966331 79.9799 H(1)O(3)P(1) 0.0 Post-translational 21 0.0 Phospho@K 79.966331 79.9799 H(1)O(3)P(1) 0.0 Post-translational 21 0.0 -Phospho@H 79.966331 79.9799 H(1)O(3)P(1) 0.0 Post-translational 21 O=P(O)(O)n1cc(nc1)C[C@@H](C(=O)[Ts])N([Fl])([Fl]) 0.0 +Phospho@H 79.966331 79.9799 H(1)O(3)P(1) 0.0 Post-translational 21 [NH2:1][C@@H](Cc1cn(P(=O)(O)O)cn1)C(=O)[OH:2] 0.0 Phospho@C 79.966331 79.9799 H(1)O(3)P(1) 0.0 Post-translational 21 0.0 -Phospho@D 79.966331 79.9799 H(1)O(3)P(1) 0.0 Post-translational 21 O=P(O)(O)OC(=O)C[C@@H](C(=O)[Ts])N([Fl])([Fl]) 0.0 -Phospho@Y 79.966331 79.9799 H(1)O(3)P(1) 0.0 Post-translational 21 C1=CC(=CC=C1CC(C(=O)[Ts])N([Fl])([Fl]))OP(=O)(O)O 0.0 -Phospho@T 79.966331 79.9799 H(1)O(3)P(1) 97.976896 H(3)O(4)P(1) Post-translational 21 CC(C(C(=O)[Ts])N([Fl])([Fl]))OP(=O)(O)O 10000000.0 -Phospho@S 79.966331 79.9799 H(1)O(3)P(1) 97.976896 H(3)O(4)P(1) Post-translational 21 O=P(O)(O)OC[C@@H](C(=O)[Ts])N([Fl])([Fl]) 100000000.0 +Phospho@D 79.966331 79.9799 H(1)O(3)P(1) 0.0 Post-translational 21 [NH2:1][C@@H](CC(=O)OP(=O)(O)O)C(=O)[OH:2] 0.0 +Phospho@Y 79.966331 79.9799 H(1)O(3)P(1) 0.0 Post-translational 21 [NH2:1]C(Cc1ccc(OP(=O)(O)O)cc1)C(=O)[OH:2] 0.0 +Phospho@T 79.966331 79.9799 H(1)O(3)P(1) 97.976896 H(3)O(4)P(1) Post-translational 21 [NH2:1]C(C(=O)[OH:2])C(C)OP(=O)(O)O 10000000.0 +Phospho@S 79.966331 79.9799 H(1)O(3)P(1) 97.976896 H(3)O(4)P(1) Post-translational 21 [NH2:1][C@@H](COP(=O)(O)O)C(=O)[OH:2] 100000000.0 Methamidophos-S@Y 108.975121 109.0873 H(4)C(1)N(1)O(1)P(1)S(1) 0.0 Chemical derivative 2007 0.0 Methamidophos-S@T 108.975121 109.0873 H(4)C(1)N(1)O(1)P(1)S(1) 0.0 Chemical derivative 2007 0.0 Methamidophos-S@S 108.975121 109.0873 H(4)C(1)N(1)O(1)P(1)S(1) 0.0 Chemical derivative 2007 0.0 @@ -73,30 +73,30 @@ Dehydrated@Q^Protein_C-term -18.010565 -18.0153 H(-2)O(-1) 0.0 Post-translation Dehydrated@C^Any_N-term -18.010565 -18.0153 H(-2)O(-1) 0.0 Artefact 23 0.0 Propionamide@C 71.037114 71.0779 H(5)C(3)N(1)O(1) 0.0 Artefact 24 0.0 Propionamide@K 71.037114 71.0779 H(5)C(3)N(1)O(1) 0.0 Chemical derivative 24 0.0 -Propionamide@Any_N-term 71.037114 71.0779 H(5)C(3)N(1)O(1) 0.0 Chemical derivative 24 CCC(N)=O 0.0 -Pyridylacetyl@Any_N-term 119.037114 119.1207 H(5)C(7)N(1)O(1) 0.0 Chemical derivative 25 C(=O)Cc1ccccn1 0.0 +Propionamide@Any_N-term 71.037114 71.0779 H(5)C(3)N(1)O(1) 0.0 Chemical derivative 24 [NH2:1]CCC(N)=O 0.0 +Pyridylacetyl@Any_N-term 119.037114 119.1207 H(5)C(7)N(1)O(1) 0.0 Chemical derivative 25 [NH2:1]C(=O)Cc1ccccn1 0.0 Pyridylacetyl@K 119.037114 119.1207 H(5)C(7)N(1)O(1) 0.0 Chemical derivative 25 0.0 Pyro-carbamidomethyl@C^Any_N-term 39.994915 40.0208 C(2)O(1) 0.0 Artefact 26 0.0 -Glu->pyro-Glu@E^Any_N-term -18.010565 -18.0153 H(-2)O(-1) 0.0 Artefact 27 O=C([Ts])[C@H]1N([Fl])C(=O)CC1 0.0 -Gln->pyro-Glu@Q^Any_N-term -17.026549 -17.0305 H(-3)N(-1) 0.0 Artefact 28 O=C([Ts])[C@H]1N([Fl])C(=O)CC1 0.0 +Glu->pyro-Glu@E^Any_N-term -18.010565 -18.0153 H(-2)O(-1) 0.0 Artefact 27 [NH:1]1C(=O)CC[C@H]1C(=O)[OH:2] 0.0 +Gln->pyro-Glu@Q^Any_N-term -17.026549 -17.0305 H(-3)N(-1) 0.0 Artefact 28 [NH:1]1C(=O)CC[C@H]1C(=O)[OH:2] 0.0 SMA@Any_N-term 127.063329 127.1412 H(9)C(6)N(1)O(2) 0.0 Chemical derivative 29 0.0 SMA@K 127.063329 127.1412 H(9)C(6)N(1)O(2) 0.0 Chemical derivative 29 0.0 Cation:Na@D 21.981943 21.9818 H(-1)Na(1) 0.0 Artefact 30 0.0 -Cation:Na@Any_C-term 21.981943 21.9818 H(-1)Na(1) 0.0 Artefact 30 O[Na] 0.0 +Cation:Na@Any_C-term 21.981943 21.9818 H(-1)Na(1) 0.0 Artefact 30 [OH:2][Na] 0.0 Cation:Na@E 21.981943 21.9818 H(-1)Na(1) 0.0 Artefact 30 0.0 -Pyridylethyl@C 105.057849 105.1372 H(7)C(7)N(1) 0.0 Chemical derivative 31 C1=CN=CC=C1CCSCC(C(=O)[Ts])N([Fl])([Fl]) 0.0 +Pyridylethyl@C 105.057849 105.1372 H(7)C(7)N(1) 0.0 Chemical derivative 31 [NH2:1]C(CSCCc1ccncc1)C(=O)[OH:2] 0.0 Methyl@E 14.01565 14.0266 H(2)C(1) 0.0 Post-translational 34 0.0 Methyl@D 14.01565 14.0266 H(2)C(1) 0.0 Post-translational 34 0.0 -Methyl@Any_C-term 14.01565 14.0266 H(2)C(1) 0.0 Multiple 34 OC 0.0 -Methyl@Protein_N-term 14.01565 14.0266 H(2)C(1) 0.0 Post-translational 34 C 0.0 +Methyl@Any_C-term 14.01565 14.0266 H(2)C(1) 0.0 Multiple 34 [OH:2]C 0.0 +Methyl@Protein_N-term 14.01565 14.0266 H(2)C(1) 0.0 Post-translational 34 [NH2:1]C 0.0 Methyl@L 14.01565 14.0266 H(2)C(1) 0.0 Post-translational 34 0.0 Methyl@I 14.01565 14.0266 H(2)C(1) 0.0 Post-translational 34 0.0 -Methyl@R 14.01565 14.0266 H(2)C(1) 0.0 Post-translational 34 CNC(=N)NCCC[C@H](N([Fl])([Fl]))C(=O)[Ts] 0.0 +Methyl@R 14.01565 14.0266 H(2)C(1) 0.0 Post-translational 34 [NH2:1][C@@H](CCCNC(=N)NC)C(=O)[OH:2] 0.0 Methyl@Q 14.01565 14.0266 H(2)C(1) 0.0 Post-translational 34 0.0 -Methyl@Any_N-term 14.01565 14.0266 H(2)C(1) 0.0 Chemical derivative 34 C 0.0 +Methyl@Any_N-term 14.01565 14.0266 H(2)C(1) 0.0 Chemical derivative 34 [NH2:1]C 0.0 Methyl@N 14.01565 14.0266 H(2)C(1) 0.0 Post-translational 34 0.0 -Methyl@K 14.01565 14.0266 H(2)C(1) 0.0 Post-translational 34 CNCCCC[C@H](N([Fl])([Fl]))C(=O)[Ts] 0.0 -Methyl@H 14.01565 14.0266 H(2)C(1) 0.0 Post-translational 34 Cn1cc(nc1)C[C@@H](C(=O)[Ts])N([Fl])([Fl]) 0.0 +Methyl@K 14.01565 14.0266 H(2)C(1) 0.0 Post-translational 34 [NH2:1][C@@H](CCCCNC)C(=O)[OH:2] 0.0 +Methyl@H 14.01565 14.0266 H(2)C(1) 0.0 Post-translational 34 [NH2:1][C@@H](Cc1cn(C)cn1)C(=O)[OH:2] 0.0 Methyl@C 14.01565 14.0266 H(2)C(1) 0.0 Post-translational 34 0.0 Methyl@S 14.01565 14.0266 H(2)C(1) 0.0 Post-translational 34 0.0 Methyl@T 14.01565 14.0266 H(2)C(1) 0.0 Post-translational 34 0.0 @@ -113,23 +113,23 @@ Oxidation@C 15.994915 15.9994 O(1) 0.0 Post-translational 35 0.0 Oxidation@H 15.994915 15.9994 O(1) 0.0 Artefact 35 0.0 Oxidation@V 15.994915 15.9994 O(1) 0.0 Chemical derivative 35 0.0 Oxidation@R 15.994915 15.9994 O(1) 0.0 Post-translational 35 0.0 -Oxidation@M 15.994915 15.9994 O(1) 63.998285 H(4)C(1)O(1)S(1) Artefact 35 O=C([Ts])C(N([Fl])([Fl]))CCS(=O)C 0.5 +Oxidation@M 15.994915 15.9994 O(1) 63.998285 H(4)C(1)O(1)S(1) Artefact 35 [NH2:1]C(CCS(C)=O)C(=O)[OH:2] 0.5 Oxidation@Y 15.994915 15.9994 O(1) 0.0 Post-translational 35 0.0 Oxidation@F 15.994915 15.9994 O(1) 0.0 Artefact 35 0.0 -Oxidation@P 15.994915 15.9994 O(1) 0.0 Post-translational 35 O[C@@H]1C[C@H](N([Fl])C1)C(=O)[Ts] 0.0 +Oxidation@P 15.994915 15.9994 O(1) 0.0 Post-translational 35 [NH:1]1C[C@H](O)C[C@H]1C(=O)[OH:2] 0.0 Oxidation@N 15.994915 15.9994 O(1) 0.0 Post-translational 35 0.0 Oxidation@K 15.994915 15.9994 O(1) 0.0 Post-translational 35 0.0 Oxidation@D 15.994915 15.9994 O(1) 0.0 Post-translational 35 0.0 -Dimethyl@Protein_N-term 28.0313 28.0532 H(4)C(2) 0.0 Isotopic label 36 C[Lv]C 0.0 +Dimethyl@Protein_N-term 28.0313 28.0532 H(4)C(2) 0.0 Isotopic label 36 [NH:1](C)C 0.0 Dimethyl@P^Protein_N-term 28.0313 28.0532 H(4)C(2) 0.0 Post-translational 36 0.0 Dimethyl@N 28.0313 28.0532 H(4)C(2) 0.0 Post-translational 36 0.0 -Dimethyl@Any_N-term 28.0313 28.0532 H(4)C(2) 0.0 Isotopic label 36 C[Lv]C 0.0 -Dimethyl@K 28.0313 28.0532 H(4)C(2) 0.0 Multiple 36 CN(C)CCCC[C@H](N([Fl])([Fl]))C(=O)[Ts] 0.0 -Dimethyl@R 28.0313 28.0532 H(4)C(2) 0.0 Post-translational 36 CN(C)C(=N)NCCC[C@H](N([Fl])([Fl]))C(=O)[Ts] 0.0 +Dimethyl@Any_N-term 28.0313 28.0532 H(4)C(2) 0.0 Isotopic label 36 [NH:1](C)C 0.0 +Dimethyl@K 28.0313 28.0532 H(4)C(2) 0.0 Multiple 36 [NH2:1][C@@H](CCCCN(C)C)C(=O)[OH:2] 0.0 +Dimethyl@R 28.0313 28.0532 H(4)C(2) 0.0 Post-translational 36 [NH2:1][C@@H](CCCNC(=N)N(C)C)C(=O)[OH:2] 0.0 Trimethyl@A^Protein_N-term 42.04695 42.0797 H(6)C(3) 0.0 Post-translational 37 0.0 Trimethyl@R 42.04695 42.0797 H(6)C(3) 0.0 Chemical derivative 37 0.0 -Trimethyl@K 42.04695 42.0797 H(6)C(3) 59.073499 H(9)C(3)N(1) Post-translational 37 C[N+](C)(C)CCCC[C@H](N([Fl])([Fl]))C(=O)[Ts] 0.5 -Methylthio@C 45.987721 46.0916 H(2)C(1)S(1) 0.0 Multiple 39 CSSC[C@H](N([Fl])([Fl]))C([Ts])=O 0.0 +Trimethyl@K 42.04695 42.0797 H(6)C(3) 59.073499 H(9)C(3)N(1) Post-translational 37 [NH2:1][C@@H](CCCC[N+](C)(C)C)C(=O)[OH:2] 0.5 +Methylthio@C 45.987721 46.0916 H(2)C(1)S(1) 0.0 Multiple 39 [NH2:1][C@@H](CSSC)C(=O)[OH:2] 0.0 Methylthio@N 45.987721 46.0916 H(2)C(1)S(1) 0.0 Post-translational 39 0.0 Methylthio@D 45.987721 46.0916 H(2)C(1)S(1) 0.0 Post-translational 39 0.0 Methylthio@K 45.987721 46.0916 H(2)C(1)S(1) 0.0 Artefact 39 0.0 @@ -186,11 +186,11 @@ Acetyl:2H(3)@H 45.029395 45.0552 H(-1)2H(3)C(2)O(1) 0.0 Isotopic label 56 0.0 Acetyl:2H(3)@Any_N-term 45.029395 45.0552 H(-1)2H(3)C(2)O(1) 0.0 Isotopic label 56 0.0 Acetyl:2H(3)@K 45.029395 45.0552 H(-1)2H(3)C(2)O(1) 0.0 Isotopic label 56 0.0 Acetyl:2H(3)@Protein_N-term 45.029395 45.0552 H(-1)2H(3)C(2)O(1) 0.0 Isotopic label 56 0.0 -Propionyl@Protein_N-term 56.026215 56.0633 H(4)C(3)O(1) 0.0 Multiple 58 C(=O)CC 0.0 +Propionyl@Protein_N-term 56.026215 56.0633 H(4)C(3)O(1) 0.0 Multiple 58 [NH2:1]C(=O)CC 0.0 Propionyl@T 56.026215 56.0633 H(4)C(3)O(1) 0.0 Isotopic label 58 0.0 Propionyl@S 56.026215 56.0633 H(4)C(3)O(1) 0.0 Chemical derivative 58 0.0 -Propionyl@K 56.026215 56.0633 H(4)C(3)O(1) 0.0 Isotopic label 58 CCC(=O)NCCCCC(C(=O)[Ts])N([Fl])([Fl]) 0.0 -Propionyl@Any_N-term 56.026215 56.0633 H(4)C(3)O(1) 0.0 Isotopic label 58 C(=O)CC 0.0 +Propionyl@K 56.026215 56.0633 H(4)C(3)O(1) 0.0 Isotopic label 58 [NH2:1]C(CCCCNC(=O)CC)C(=O)[OH:2] 0.0 +Propionyl@Any_N-term 56.026215 56.0633 H(4)C(3)O(1) 0.0 Isotopic label 58 [NH2:1]C(=O)CC 0.0 Propionyl:13C(3)@Any_N-term 59.036279 59.0412 H(4)13C(3)O(1) 0.0 Isotopic label 59 0.0 Propionyl:13C(3)@K 59.036279 59.0412 H(4)13C(3)O(1) 0.0 Isotopic label 59 0.0 GIST-Quat@Any_N-term 127.099714 127.1842 H(13)C(7)N(1)O(1) 59.073499 H(9)C(3)N(1) Isotopic label 60 0.5 @@ -203,7 +203,7 @@ GIST-Quat:2H(9)@Any_N-term 136.156205 136.2397 H(4)2H(9)C(7)N(1)O(1) 68.12999 2H GIST-Quat:2H(9)@K 136.156205 136.2397 H(4)2H(9)C(7)N(1)O(1) 68.12999 2H(9)C(3)N(1) Isotopic label 63 0.5 Succinyl@Protein_N-term 100.016044 100.0728 H(4)C(4)O(3) 0.0 Post-translational 64 0.0 Succinyl@Any_N-term 100.016044 100.0728 H(4)C(4)O(3) 0.0 Isotopic label 64 0.0 -Succinyl@K 100.016044 100.0728 H(4)C(4)O(3) 0.0 Isotopic label 64 C(CCN)CC(C(=O)[Ts])N([Fl])C(=O)CCC(=O)O 0.0 +Succinyl@K 100.016044 100.0728 H(4)C(4)O(3) 0.0 Isotopic label 64 [NH:1](C(=O)CCC(=O)O)C(CCCCN)C(=O)[OH:2] 0.0 Succinyl:2H(4)@Any_N-term 104.041151 104.0974 2H(4)C(4)O(3) 0.0 Isotopic label 65 0.0 Succinyl:2H(4)@K 104.041151 104.0974 2H(4)C(4)O(3) 0.0 Isotopic label 65 0.0 Succinyl:13C(4)@Any_N-term 104.029463 104.0434 H(4)13C(4)O(3) 0.0 Isotopic label 66 0.0 @@ -239,7 +239,7 @@ IMID@K 68.037448 68.0773 H(4)C(3)N(2) 0.0 Isotopic label 94 0.0 IMID:2H(4)@K 72.062555 72.1019 2H(4)C(3)N(2) 0.0 Isotopic label 95 0.0 Lysbiotinhydrazide@K 241.088497 241.31 H(15)C(10)N(3)O(2)S(1) 0.0 Chemical derivative 353 0.0 Propionamide:2H(3)@C 74.055944 74.0964 H(2)2H(3)C(3)N(1)O(1) 0.0 Isotopic label 97 0.0 -Nitro@Y 44.985078 44.9976 H(-1)N(1)O(2) 0.0 Chemical derivative 354 O=[N+]([O-])c1cc(ccc1O)C[C@@H](C(=O)[Ts])N([Fl])([Fl]) 0.0 +Nitro@Y 44.985078 44.9976 H(-1)N(1)O(2) 0.0 Chemical derivative 354 [NH2:1][C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)[OH:2] 0.0 Nitro@W 44.985078 44.9976 H(-1)N(1)O(2) 0.0 Chemical derivative 354 0.0 Nitro@F 44.985078 44.9976 H(-1)N(1)O(2) 0.0 Artefact 354 0.0 ICAT-C@C 227.126991 227.2603 H(17)C(10)N(3)O(3) 0.0 Isotopic label 105 0.0 @@ -251,7 +251,7 @@ Trp->Kynurenin@W 3.994915 3.9887 C(-1)O(1) 0.0 Chemical derivative 351 0.0 Lys->Allysine@K -1.031634 -1.0311 H(-3)N(-1)O(1) 0.0 Post-translational 352 0.0 ICAT-C:13C(9)@C 236.157185 236.1942 H(17)C(1)13C(9)N(3)O(3) 0.0 Isotopic label 106 0.0 FormylMet@Protein_N-term 159.035399 159.2062 H(9)C(6)N(1)O(2)S(1) 0.0 Pre-translational 107 0.0 -Nethylmaleimide@C 125.047679 125.1253 H(7)C(6)N(1)O(2) 0.0 Chemical derivative 108 CCN1C(=O)CC(SC[C@@H](C(=O)[Ts])N([Fl])([Fl]))C1=O 0.0 +Nethylmaleimide@C 125.047679 125.1253 H(7)C(6)N(1)O(2) 0.0 Chemical derivative 108 [NH2:1][C@@H](CSC1CC(=O)N(CC)C1=O)C(=O)[OH:2] 0.0 OxLysBiotinRed@K 354.172562 354.4676 H(26)C(16)N(4)O(3)S(1) 0.0 Chemical derivative 112 0.0 IBTP@C 316.138088 316.3759 H(21)C(22)P(1) 0.0 Chemical derivative 119 0.0 OxLysBiotin@K 352.156911 352.4518 H(24)C(16)N(4)O(3)S(1) 0.0 Chemical derivative 113 0.0 @@ -261,20 +261,20 @@ OxArgBiotin@R 310.135113 310.4118 H(22)C(15)N(2)O(3)S(1) 0.0 Chemical derivativ OxArgBiotinRed@R 312.150763 312.4277 H(24)C(15)N(2)O(3)S(1) 0.0 Chemical derivative 117 0.0 EDT-iodoacetyl-PEO-biotin@T 490.174218 490.7034 H(34)C(20)N(4)O(4)S(3) 0.0 Chemical derivative 118 0.0 EDT-iodoacetyl-PEO-biotin@S 490.174218 490.7034 H(34)C(20)N(4)O(4)S(3) 0.0 Chemical derivative 118 0.0 -GG@C 114.042927 114.1026 H(6)C(4)N(2)O(2) 0.0 Other 121 NCC(=O)NCC(=O)SC[C@H](N([Fl])([Fl]))C([Ts])=O 0.0 -GG@T 114.042927 114.1026 H(6)C(4)N(2)O(2) 0.0 Other 121 NCC(=O)NCC(=O)O[C@H](C)[C@@H](C(=O)[Ts])N([Fl])([Fl]) 0.0 -GG@S 114.042927 114.1026 H(6)C(4)N(2)O(2) 0.0 Other 121 NCC(=O)NCC(=O)OC[C@@H](C(=O)[Ts])N([Fl])([Fl]) 0.0 -GG@K 114.042927 114.1026 H(6)C(4)N(2)O(2) 0.0 Other 121 NCC(=O)NCC(=O)NCCCC[C@H](N([Fl])([Fl]))C([Ts])=O 1000000.0 -GG@Protein_N-term 114.042927 114.1026 H(6)C(4)N(2)O(2) 0.0 Post-translational 121 NCC(=O)NCC(=O)[Lv] 0.0 -GG@Any_N-term 114.042927 114.1026 H(6)C(4)N(2)O(2) 0.0 Multiple 121 NCC(=O)NCC(=O)[Lv] 0.0 -Formyl@Protein_N-term 27.994915 28.0101 C(1)O(1) 0.0 Post-translational 122 O=C[Lv] 0.0 -Formyl@T 27.994915 28.0101 C(1)O(1) 0.0 Artefact 122 CC(OC=O)[C@@H](C(=O)[Ts])N([Fl])([Fl]) 0.0 -Formyl@K 27.994915 28.0101 C(1)O(1) 0.0 Artefact 122 O=CNCCCC[C@H](N([Fl])([Fl]))C(=O)[Ts] 0.0 -Formyl@Any_N-term 27.994915 28.0101 C(1)O(1) 0.0 Artefact 122 O=C[Lv] 0.0 -Formyl@S 27.994915 28.0101 C(1)O(1) 0.0 Artefact 122 O=COC[C@@H](C(=O)[Ts])N([Fl])([Fl]) 0.0 +GG@C 114.042927 114.1026 H(6)C(4)N(2)O(2) 0.0 Other 121 [NH2:1][C@@H](CSC(=O)CNC(=O)CN)C(=O)[OH:2] 0.0 +GG@T 114.042927 114.1026 H(6)C(4)N(2)O(2) 0.0 Other 121 [NH2:1][C@H](C(=O)[OH:2])[C@@H](C)OC(=O)CNC(=O)CN 0.0 +GG@S 114.042927 114.1026 H(6)C(4)N(2)O(2) 0.0 Other 121 [NH2:1][C@@H](COC(=O)CNC(=O)CN)C(=O)[OH:2] 0.0 +GG@K 114.042927 114.1026 H(6)C(4)N(2)O(2) 0.0 Other 121 [NH2:1][C@@H](CCCCNC(=O)CNC(=O)CN)C(=O)[OH:2] 1000000.0 +GG@Protein_N-term 114.042927 114.1026 H(6)C(4)N(2)O(2) 0.0 Post-translational 121 [NH2:1]C(=O)CNC(=O)CN 0.0 +GG@Any_N-term 114.042927 114.1026 H(6)C(4)N(2)O(2) 0.0 Multiple 121 [NH2:1]C(=O)CNC(=O)CN 0.0 +Formyl@Protein_N-term 27.994915 28.0101 C(1)O(1) 0.0 Post-translational 122 [NH2:1]C=O 0.0 +Formyl@T 27.994915 28.0101 C(1)O(1) 0.0 Artefact 122 [NH2:1][C@H](C(=O)[OH:2])C(C)OC=O 0.0 +Formyl@K 27.994915 28.0101 C(1)O(1) 0.0 Artefact 122 [NH2:1][C@@H](CCCCNC=O)C(=O)[OH:2] 0.0 +Formyl@Any_N-term 27.994915 28.0101 C(1)O(1) 0.0 Artefact 122 [NH2:1]C=O 0.0 +Formyl@S 27.994915 28.0101 C(1)O(1) 0.0 Artefact 122 [NH2:1][C@@H](COC=O)C(=O)[OH:2] 0.0 ICAT-H@C 345.097915 345.7754 H(20)C(15)N(1)O(6)Cl(1) 0.0 Isotopic label 123 0.0 ICAT-H:13C(6)@C 351.118044 351.7313 H(20)C(9)13C(6)N(1)O(6)Cl(1) 0.0 Isotopic label 124 0.0 -Cation:K@Any_C-term 37.955882 38.0904 H(-1)K(1) 0.0 Artefact 530 O[K] 0.0 +Cation:K@Any_C-term 37.955882 38.0904 H(-1)K(1) 0.0 Artefact 530 [OH:2][K] 0.0 Cation:K@E 37.955882 38.0904 H(-1)K(1) 0.0 Artefact 530 0.0 Cation:K@D 37.955882 38.0904 H(-1)K(1) 0.0 Artefact 530 0.0 Xlink:DTSSP[88]@Protein_N-term 87.998285 88.1283 H(4)C(3)O(1)S(1) 0.0 Chemical derivative 126 0.0 @@ -352,10 +352,10 @@ NBS:13C(6)@W 159.008578 159.1144 H(3)13C(6)N(1)O(2)S(1) 0.0 Chemical derivative Methyl:2H(3)13C(1)@K 18.037835 18.0377 H(-1)2H(3)13C(1) 0.0 Isotopic label 329 0.0 Methyl:2H(3)13C(1)@R 18.037835 18.0377 H(-1)2H(3)13C(1) 0.0 Isotopic label 329 0.0 Methyl:2H(3)13C(1)@Any_N-term 18.037835 18.0377 H(-1)2H(3)13C(1) 0.0 Isotopic label 329 0.0 -Dimethyl:2H(6)13C(2)@Protein_N-term 36.07567 36.0754 H(-2)2H(6)13C(2) 0.0 Isotopic label 330 [13C]([2H])([2H])([2H])[Lv][13C]([2H])([2H])([2H]) 0.0 -Dimethyl:2H(6)13C(2)@Any_N-term 36.07567 36.0754 H(-2)2H(6)13C(2) 0.0 Isotopic label 330 [13C]([2H])([2H])([2H])[Lv][13C]([2H])([2H])([2H]) 0.0 +Dimethyl:2H(6)13C(2)@Protein_N-term 36.07567 36.0754 H(-2)2H(6)13C(2) 0.0 Isotopic label 330 [NH:1]([13C]([2H])([2H])[2H])[13C]([2H])([2H])[2H] 0.0 +Dimethyl:2H(6)13C(2)@Any_N-term 36.07567 36.0754 H(-2)2H(6)13C(2) 0.0 Isotopic label 330 [NH:1]([13C]([2H])([2H])[2H])[13C]([2H])([2H])[2H] 0.0 Dimethyl:2H(6)13C(2)@R 36.07567 36.0754 H(-2)2H(6)13C(2) 0.0 Isotopic label 330 0.0 -Dimethyl:2H(6)13C(2)@K 36.07567 36.0754 H(-2)2H(6)13C(2) 0.0 Isotopic label 330 [13C]([2H])([2H])([2H])N([13C]([2H])([2H])([2H]))CCCC[C@H](N([Fl])([Fl]))C(=O)[Ts] 0.0 +Dimethyl:2H(6)13C(2)@K 36.07567 36.0754 H(-2)2H(6)13C(2) 0.0 Isotopic label 330 [NH2:1][C@@H](CCCCN([13C]([2H])([2H])[2H])[13C]([2H])([2H])[2H])C(=O)[OH:2] 0.0 NBS@W 152.988449 153.1585 H(3)C(6)N(1)O(2)S(1) 0.0 Chemical derivative 172 0.0 Delta:H(-1)N(-1)18O(1)@N 2.988261 2.9845 H(-1)N(-1)18O(1) 0.0 Isotopic label 170 0.0 QAT@C 171.149738 171.26 H(19)C(9)N(2)O(1) 0.0 Chemical derivative 195 0.0 @@ -379,9 +379,9 @@ QAT:2H(3)@C 174.168569 174.2784 H(16)2H(3)C(9)N(2)O(1) 0.0 Isotopic label 196 Label:18O(2)@Any_C-term 4.008491 3.9995 O(-2)18O(2) 0.0 Isotopic label 193 0.0 AccQTag@Any_N-term 170.048013 170.1674 H(6)C(10)N(2)O(1) 0.0 Chemical derivative 194 0.0 AccQTag@K 170.048013 170.1674 H(6)C(10)N(2)O(1) 0.0 Chemical derivative 194 0.0 -Dimethyl:2H(4)@Protein_N-term 32.056407 32.0778 2H(4)C(2) 0.0 Isotopic label 199 C([2H])([2H])[Lv]C([2H])([2H]) 0.0 -Dimethyl:2H(4)@Any_N-term 32.056407 32.0778 2H(4)C(2) 0.0 Isotopic label 199 C([2H])([2H])[Lv]C([2H])([2H]) 0.0 -Dimethyl:2H(4)@K 32.056407 32.0778 2H(4)C(2) 0.0 Isotopic label 199 C([2H])([2H])N(C([2H])([2H]))CCCC[C@H](N([Fl])([Fl]))C(=O)[Ts] 0.0 +Dimethyl:2H(4)@Protein_N-term 32.056407 32.0778 2H(4)C(2) 0.0 Isotopic label 199 [NH:1](C([2H])[2H])C([2H])[2H] 0.0 +Dimethyl:2H(4)@Any_N-term 32.056407 32.0778 2H(4)C(2) 0.0 Isotopic label 199 [NH:1](C([2H])[2H])C([2H])[2H] 0.0 +Dimethyl:2H(4)@K 32.056407 32.0778 2H(4)C(2) 0.0 Isotopic label 199 [NH2:1][C@@H](CCCCN(C([2H])[2H])C([2H])[2H])C(=O)[OH:2] 0.0 Dimethyl:2H(4)@R 32.056407 32.0778 2H(4)C(2) 0.0 Isotopic label 199 0.0 EQAT@C 184.157563 184.2786 H(20)C(10)N(2)O(1) 0.0 Chemical derivative 197 0.0 EQAT:2H(5)@C 189.188947 189.3094 H(15)2H(5)C(10)N(2)O(1) 0.0 Isotopic label 198 0.0 @@ -407,15 +407,15 @@ ADP-Ribosyl@N 541.06111 541.3005 H(21)C(15)N(5)O(13)P(2) 541.06111 H(21)C(15)N(5 ADP-Ribosyl@R 541.06111 541.3005 H(21)C(15)N(5)O(13)P(2) 0.0 Other glycosylation 213 0.0 NEIAA@Y 85.052764 85.1045 H(7)C(4)N(1)O(1) 0.0 Isotopic label 211 0.0 NEIAA@C 85.052764 85.1045 H(7)C(4)N(1)O(1) 0.0 Isotopic label 211 0.0 -iTRAQ4plex@C 144.102063 144.1544 H(12)C(4)13C(3)N(1)15N(1)O(1) 0.0 Isotopic label 214 C[15N]1[13CH2]CN(CC1)[13CH2][13C](=O)SC[C@@H](C(=O)[Ts])N([Fl])([Fl]) 0.0 -iTRAQ4plex@T 144.102063 144.1544 H(12)C(4)13C(3)N(1)15N(1)O(1) 0.0 Isotopic label 214 C[15N]1[13CH2]CN(CC1)[13CH2][13C](=O)O[C@H](C)[C@@H](C(=O)[Ts])N([Fl])([Fl]) 0.0 -iTRAQ4plex@Protein_N-term 144.102063 144.1544 H(12)C(4)13C(3)N(1)15N(1)O(1) 0.0 Isotopic label 214 [13C](=O)[13CH2][15N]1[13CH2]CN(CC1)C 0.0 -iTRAQ4plex@S 144.102063 144.1544 H(12)C(4)13C(3)N(1)15N(1)O(1) 0.0 Isotopic label 214 C[15N]1[13CH2]CN(CC1)[13CH2][13C](=O)OC[C@@H](C(=O)[Ts])N([Fl])([Fl]) 0.0 -iTRAQ4plex@H 144.102063 144.1544 H(12)C(4)13C(3)N(1)15N(1)O(1) 0.0 Isotopic label 214 C[15N]1[13CH2]CN(CC1)[13CH2][13C](=O)n2cnc(C[C@@H](C(=O)[Ts])N([Fl])([Fl]))c2 0.0 -iTRAQ4plex@Y 144.102063 144.1544 H(12)C(4)13C(3)N(1)15N(1)O(1) 0.0 Isotopic label 214 C[15N]1[13CH2]CN(CC1)[13CH2][13C](=O)Oc1ccc(C[C@@H](C(=O)[Ts])N([Fl])([Fl]))cc1 0.0 -iTRAQ4plex@Any_N-term 144.102063 144.1544 H(12)C(4)13C(3)N(1)15N(1)O(1) 0.0 Isotopic label 214 [13C](=O)[13CH2][15N]1[13CH2]CN(CC1)C 0.0 -iTRAQ4plex@K 144.102063 144.1544 H(12)C(4)13C(3)N(1)15N(1)O(1) 0.0 Isotopic label 214 [H]N(CCCC[C@H](N([Fl])([Fl]))C(=O)[Ts])[13C](=O)[13CH2][15N]1[13CH2]CN(C)CC1 0.0 -Crotonaldehyde@K 70.041865 70.0898 H(6)C(4)O(1) 0.0 Other 253 O=CCC(C)NCCCC[C@H](N([Fl])([Fl]))C(=O)[Ts] 0.0 +iTRAQ4plex@C 144.102063 144.1544 H(12)C(4)13C(3)N(1)15N(1)O(1) 0.0 Isotopic label 214 [NH2:1][C@@H](CS[13C](=O)[13CH2]N1CC[15N](C)[13CH2]C1)C(=O)[OH:2] 0.0 +iTRAQ4plex@T 144.102063 144.1544 H(12)C(4)13C(3)N(1)15N(1)O(1) 0.0 Isotopic label 214 [NH2:1][C@H](C(=O)[OH:2])[C@@H](C)O[13C](=O)[13CH2]N1CC[15N](C)[13CH2]C1 0.0 +iTRAQ4plex@Protein_N-term 144.102063 144.1544 H(12)C(4)13C(3)N(1)15N(1)O(1) 0.0 Isotopic label 214 [NH2:1][13C](=O)[13CH2][15N]1CCN(C)C[13CH2]1 0.0 +iTRAQ4plex@S 144.102063 144.1544 H(12)C(4)13C(3)N(1)15N(1)O(1) 0.0 Isotopic label 214 [NH2:1][C@@H](CO[13C](=O)[13CH2]N1CC[15N](C)[13CH2]C1)C(=O)[OH:2] 0.0 +iTRAQ4plex@H 144.102063 144.1544 H(12)C(4)13C(3)N(1)15N(1)O(1) 0.0 Isotopic label 214 [NH2:1][C@@H](Cc1cn([13C](=O)[13CH2]N2CC[15N](C)[13CH2]C2)cn1)C(=O)[OH:2] 0.0 +iTRAQ4plex@Y 144.102063 144.1544 H(12)C(4)13C(3)N(1)15N(1)O(1) 0.0 Isotopic label 214 [NH2:1][C@@H](Cc1ccc(O[13C](=O)[13CH2]N2CC[15N](C)[13CH2]C2)cc1)C(=O)[OH:2] 0.0 +iTRAQ4plex@Any_N-term 144.102063 144.1544 H(12)C(4)13C(3)N(1)15N(1)O(1) 0.0 Isotopic label 214 [NH2:1][13C](=O)[13CH2][15N]1CCN(C)C[13CH2]1 0.0 +iTRAQ4plex@K 144.102063 144.1544 H(12)C(4)13C(3)N(1)15N(1)O(1) 0.0 Isotopic label 214 [NH2:1][C@@H](CCCCN[13C](=O)[13CH2][15N]1CCN(C)C[13CH2]1)C(=O)[OH:2] 0.0 +Crotonaldehyde@K 70.041865 70.0898 H(6)C(4)O(1) 0.0 Other 253 [NH2:1][C@@H](CCCCNC(C)CC=O)C(=O)[OH:2] 0.0 Crotonaldehyde@H 70.041865 70.0898 H(6)C(4)O(1) 0.0 Other 253 0.0 Crotonaldehyde@C 70.041865 70.0898 H(6)C(4)O(1) 0.0 Other 253 0.0 Bromo@F 77.910511 78.8961 H(-1)Br(1) 0.0 Post-translational 340 0.0 @@ -476,7 +476,7 @@ Ethanolyl@C 44.026215 44.0526 H(4)C(2)O(1) 0.0 Chemical derivative 278 0.0 Ethanolyl@R 44.026215 44.0526 H(4)C(2)O(1) 0.0 Chemical derivative 278 0.0 Label:13C(6)15N(2)+Dimethyl@K 36.045499 35.9959 H(4)C(-4)13C(6)N(-2)15N(2) 0.0 Isotopic label 987 0.0 HMVK@C 86.036779 86.0892 H(6)C(4)O(2) 0.0 Chemical derivative 371 0.0 -Ethyl@Any_C-term 28.0313 28.0532 H(4)C(2) 0.0 Chemical derivative 280 OCC 0.0 +Ethyl@Any_C-term 28.0313 28.0532 H(4)C(2) 0.0 Chemical derivative 280 [OH:2]CC 0.0 Ethyl@Protein_N-term 28.0313 28.0532 H(4)C(2) 0.0 Chemical derivative 280 0.0 Ethyl@E 28.0313 28.0532 H(4)C(2) 0.0 Artefact 280 0.0 Ethyl@Any_N-term 28.0313 28.0532 H(4)C(2) 0.0 Multiple 280 0.0 @@ -540,7 +540,7 @@ Hex(4)HexNAc(4)@N 1460.528784 1461.3325 H(92)C(56)N(4)O(40) 1460.528784 H(92)C(5 Hex(5)HexNAc(4)@T 1622.581608 1623.4731 H(102)C(62)N(4)O(45) 1622.581608 H(102)C(62)N(4)O(45) O-linked glycosylation 311 0.5 Hex(5)HexNAc(4)@S 1622.581608 1623.4731 H(102)C(62)N(4)O(45) 1622.581608 H(102)C(62)N(4)O(45) O-linked glycosylation 311 0.5 Hex(5)HexNAc(4)@N 1622.581608 1623.4731 H(102)C(62)N(4)O(45) 1622.581608 H(102)C(62)N(4)O(45) N-linked glycosylation 311 0.5 -Cysteinyl@C 119.004099 119.1423 H(5)C(3)N(1)O(2)S(1) 0.0 Multiple 312 N([Fl])([Fl])[C@@H](C(=O)[Ts])CSSC[C@@H](N)C(=O)O 0.0 +Cysteinyl@C 119.004099 119.1423 H(5)C(3)N(1)O(2)S(1) 0.0 Multiple 312 [NH2:1][C@H](CSSC[C@@H](N)C(=O)O)C(=O)[OH:2] 0.0 Lys-loss@K -128.094963 -128.1723 H(-12)C(-6)N(-2)O(-1) 0.0 Artefact 313 0.0 Lys-loss@K^Protein_C-term -128.094963 -128.1723 H(-12)C(-6)N(-2)O(-1) 0.0 Post-translational 313 0.0 Nmethylmaleimide@K 111.032028 111.0987 H(5)C(5)N(1)O(2) 0.0 Chemical derivative 314 0.0 @@ -590,7 +590,7 @@ ICPL@Any_N-term 105.021464 105.0941 H(3)C(6)N(1)O(1) 0.0 Isotopic label 365 0. Deamidated:18O(1)@Q 2.988261 2.9845 H(-1)N(-1)18O(1) 0.0 Isotopic label 366 0.0 Deamidated:18O(1)@N 2.988261 2.9845 H(-1)N(-1)18O(1) 0.0 Isotopic label 366 0.0 Arg->Orn@R -42.021798 -42.04 H(-2)C(-1)N(-2) 0.0 Artefact 372 0.0 -Cation:Cu[I]@Any_C-term 61.921774 62.5381 H(-1)Cu(1) 0.0 Artefact 531 O[Cu] 0.0 +Cation:Cu[I]@Any_C-term 61.921774 62.5381 H(-1)Cu(1) 0.0 Artefact 531 [OH:2][Cu] 0.0 Cation:Cu[I]@E 61.921774 62.5381 H(-1)Cu(1) 0.0 Artefact 531 0.0 Cation:Cu[I]@D 61.921774 62.5381 H(-1)Cu(1) 0.0 Artefact 531 0.0 Cation:Cu[I]@H 61.921774 62.5381 H(-1)Cu(1) 0.0 Artefact 531 0.0 @@ -604,7 +604,7 @@ Hypusine@K 87.068414 87.1204 H(9)C(4)N(1)O(1) 0.0 Post-translational 379 0.0 Retinylidene@K 266.203451 266.4204 H(26)C(20) 0.0 Post-translational 380 0.0 Lys->AminoadipicAcid@K 14.96328 14.9683 H(-3)N(-1)O(2) 0.0 Post-translational 381 0.0 Cys->PyruvicAcid@C^Protein_N-term -33.003705 -33.0961 H(-3)N(-1)O(1)S(-1) 0.0 Post-translational 382 0.0 -Ammonia-loss@C^Any_N-term -17.026549 -17.0305 H(-3)N(-1) 0.0 Artefact 385 O=C1CSC[C@@H](C(=O)[Ts])N1[Fl] 0.0 +Ammonia-loss@C^Any_N-term -17.026549 -17.0305 H(-3)N(-1) 0.0 Artefact 385 [NH:1]1C(=O)CSC[C@H]1C(=O)[OH:2] 0.0 Ammonia-loss@S^Protein_N-term -17.026549 -17.0305 H(-3)N(-1) 0.0 Post-translational 385 0.0 Ammonia-loss@T^Protein_N-term -17.026549 -17.0305 H(-3)N(-1) 0.0 Post-translational 385 0.0 Ammonia-loss@N -17.026549 -17.0305 H(-3)N(-1) 0.0 Chemical derivative 385 0.0 @@ -762,10 +762,10 @@ Diethyl@Any_N-term 56.0626 56.1063 H(8)C(4) 0.0 Chemical derivative 518 0.0 Diethyl@K 56.0626 56.1063 H(8)C(4) 0.0 Chemical derivative 518 0.0 LG-Hlactam-K@Protein_N-term 348.193674 348.4333 H(28)C(20)O(5) 0.0 Post-translational 504 0.0 LG-Hlactam-K@K 348.193674 348.4333 H(28)C(20)O(5) 0.0 Post-translational 504 0.0 -Dimethyl:2H(4)13C(2)@Protein_N-term 34.063117 34.0631 2H(4)13C(2) 0.0 Isotopic label 510 [13C]([2H])([2H])([1H])[Lv][13C]([2H])([2H])([1H]) 0.0 +Dimethyl:2H(4)13C(2)@Protein_N-term 34.063117 34.0631 2H(4)13C(2) 0.0 Isotopic label 510 [NH:1]([13C]([1H])([2H])[2H])[13C]([1H])([2H])[2H] 0.0 Dimethyl:2H(4)13C(2)@R 34.063117 34.0631 2H(4)13C(2) 0.0 Isotopic label 510 0.0 -Dimethyl:2H(4)13C(2)@K 34.063117 34.0631 2H(4)13C(2) 0.0 Isotopic label 510 [13C]([2H])([2H])([1H])N([13C]([2H])([2H])([1H]))CCCC[C@H](N([Fl])([Fl]))C(=O)[Ts] 0.0 -Dimethyl:2H(4)13C(2)@Any_N-term 34.063117 34.0631 2H(4)13C(2) 0.0 Isotopic label 510 [13C]([2H])([2H])([1H])[Lv][13C]([2H])([2H])([1H]) 0.0 +Dimethyl:2H(4)13C(2)@K 34.063117 34.0631 2H(4)13C(2) 0.0 Isotopic label 510 [NH2:1][C@@H](CCCCN([13C]([1H])([2H])[2H])[13C]([1H])([2H])[2H])C(=O)[OH:2] 0.0 +Dimethyl:2H(4)13C(2)@Any_N-term 34.063117 34.0631 2H(4)13C(2) 0.0 Isotopic label 510 [NH:1]([13C]([1H])([2H])[2H])[13C]([1H])([2H])[2H] 0.0 C8-QAT@Any_N-term 227.224915 227.3862 H(29)C(14)N(1)O(1) 0.0 Chemical derivative 513 0.0 C8-QAT@K 227.224915 227.3862 H(29)C(14)N(1)O(1) 0.0 Chemical derivative 513 0.0 Hex(2)@R 324.105647 324.2812 H(20)C(12)O(10) 0.0 Other glycosylation 512 0.0 @@ -786,14 +786,14 @@ Sulfo-NHS-LC-LC-Biotin@K 452.245726 452.6106 H(36)C(22)N(4)O(4)S(1) 0.0 Chemica FNEM@C 427.069202 427.3625 H(13)C(24)N(1)O(7) 0.0 Chemical derivative 515 0.0 PropylNAGthiazoline@C 232.064354 232.2768 H(14)C(9)N(1)O(4)S(1) 0.0 Chemical derivative 514 0.0 Dethiomethyl@M -48.003371 -48.1075 H(-4)C(-1)S(-1) 0.0 Artefact 526 0.0 -iTRAQ4plex114@Y 144.105918 144.168 H(12)C(5)13C(2)N(2)18O(1) 0.0 Isotopic label 532 CN1CCN(CC1)[13CH2][13C](=[18O])Oc1ccc(C[C@@H](C(=O)[Ts])N([Fl])([Fl]))cc1 0.0 -iTRAQ4plex114@Any_N-term 144.105918 144.168 H(12)C(5)13C(2)N(2)18O(1) 0.0 Isotopic label 532 [13C](=[18O])[13CH2]N1CCN(CC1)C 0.0 -iTRAQ4plex114@K 144.105918 144.168 H(12)C(5)13C(2)N(2)18O(1) 0.0 Isotopic label 532 [H]N(CCCC[C@H](N([Fl])([Fl]))C(=O)[Ts])[13C](=[18O])[13CH2]N1CCN(C)CC1 0.0 -iTRAQ4plex114@C 144.105918 144.168 H(12)C(5)13C(2)N(2)18O(1) 0.0 Isotopic label 532 CN1CCN(CC1)[13CH2][13C](=[18O])SC[C@@H](C(=O)[Ts])N([Fl])([Fl]) 0.0 -iTRAQ4plex115@Y 144.099599 144.1688 H(12)C(6)13C(1)N(1)15N(1)18O(1) 0.0 Isotopic label 533 C[15N]1CCN(CC1)[13CH2]C(=[18O])Oc1ccc(C[C@@H](C(=O)[Ts])N([Fl])([Fl]))cc1 0.0 -iTRAQ4plex115@Any_N-term 144.099599 144.1688 H(12)C(6)13C(1)N(1)15N(1)18O(1) 0.0 Isotopic label 533 C(=[18O])[13CH2][15N]1CCN(CC1)C 0.0 -iTRAQ4plex115@K 144.099599 144.1688 H(12)C(6)13C(1)N(1)15N(1)18O(1) 0.0 Isotopic label 533 [H]N(CCCC[C@H](N([Fl])([Fl]))C(=O)[Ts])C(=[18O])[13CH2][15N]1CCN(C)CC1 0.0 -iTRAQ4plex115@C 144.099599 144.1688 H(12)C(6)13C(1)N(1)15N(1)18O(1) 0.0 Isotopic label 533 C[15N]1CCN(CC1)[13CH2]C(=[18O])SC[C@@H](C(=O)[Ts])N([Fl])([Fl]) 0.0 +iTRAQ4plex114@Y 144.105918 144.168 H(12)C(5)13C(2)N(2)18O(1) 0.0 Isotopic label 532 [NH2:1][C@@H](Cc1ccc(O[13C](=[18O])[13CH2]N2CCN(C)CC2)cc1)C(=O)[OH:2] 0.0 +iTRAQ4plex114@Any_N-term 144.105918 144.168 H(12)C(5)13C(2)N(2)18O(1) 0.0 Isotopic label 532 [NH2:1][13C](=[18O])[13CH2]N1CCN(C)CC1 0.0 +iTRAQ4plex114@K 144.105918 144.168 H(12)C(5)13C(2)N(2)18O(1) 0.0 Isotopic label 532 [NH2:1][C@@H](CCCCN[13C](=[18O])[13CH2]N1CCN(C)CC1)C(=O)[OH:2] 0.0 +iTRAQ4plex114@C 144.105918 144.168 H(12)C(5)13C(2)N(2)18O(1) 0.0 Isotopic label 532 [NH2:1][C@@H](CS[13C](=[18O])[13CH2]N1CCN(C)CC1)C(=O)[OH:2] 0.0 +iTRAQ4plex115@Y 144.099599 144.1688 H(12)C(6)13C(1)N(1)15N(1)18O(1) 0.0 Isotopic label 533 [NH2:1][C@@H](Cc1ccc(OC(=[18O])[13CH2]N2CC[15N](C)CC2)cc1)C(=O)[OH:2] 0.0 +iTRAQ4plex115@Any_N-term 144.099599 144.1688 H(12)C(6)13C(1)N(1)15N(1)18O(1) 0.0 Isotopic label 533 [NH2:1]C(=[18O])[13CH2][15N]1CCN(C)CC1 0.0 +iTRAQ4plex115@K 144.099599 144.1688 H(12)C(6)13C(1)N(1)15N(1)18O(1) 0.0 Isotopic label 533 [NH2:1][C@@H](CCCCNC(=[18O])[13CH2][15N]1CCN(C)CC1)C(=O)[OH:2] 0.0 +iTRAQ4plex115@C 144.099599 144.1688 H(12)C(6)13C(1)N(1)15N(1)18O(1) 0.0 Isotopic label 533 [NH2:1][C@@H](CSC(=[18O])[13CH2]N1CC[15N](C)CC1)C(=O)[OH:2] 0.0 Dibromo@Y 155.821022 157.7921 H(-2)Br(2) 0.0 Chemical derivative 534 0.0 LRGG@K 383.228103 383.446 H(29)C(16)N(7)O(4) 0.0 Chemical derivative 535 0.0 CLIP_TRAQ_3@Y 271.148736 271.2976 H(20)C(11)13C(1)N(3)O(4) 0.0 Isotopic label 536 0.0 @@ -1027,19 +1027,19 @@ Ethanolamine@D 43.042199 43.0678 H(5)C(2)N(1) 0.0 Chemical derivative 734 0.0 Ethanolamine@Any_C-term 43.042199 43.0678 H(5)C(2)N(1) 0.0 Chemical derivative 734 0.0 Ethanolamine@E 43.042199 43.0678 H(5)C(2)N(1) 0.0 Chemical derivative 734 0.0 Ethanolamine@C 43.042199 43.0678 H(5)C(2)N(1) 0.0 Chemical derivative 734 0.0 -TMT6plex@T 229.162932 229.2634 H(20)C(8)13C(4)N(1)15N(1)O(2) 0.0 Isotopic label 737 [13CH3][13CH]1[15N](CC(NCCC(=O)O[C@H](C)[C@@H](N([Fl])([Fl]))C(=O)[Ts])=O)[13CH]([13CH3])CCC1 0.0 -TMT6plex@S 229.162932 229.2634 H(20)C(8)13C(4)N(1)15N(1)O(2) 0.0 Isotopic label 737 [13CH3][13CH]1[15N](CC(NCCC(=O)OC[C@@H](N([Fl])([Fl]))C(=O)[Ts])=O)[13CH]([13CH3])CCC1 0.0 +TMT6plex@T 229.162932 229.2634 H(20)C(8)13C(4)N(1)15N(1)O(2) 0.0 Isotopic label 737 [NH2:1][C@@H](C(=O)[OH:2])[C@@H](C)OC(=O)CCNC(=O)C[15N]1[13CH]([13CH3])CCC[13CH]1[13CH3] 0.0 +TMT6plex@S 229.162932 229.2634 H(20)C(8)13C(4)N(1)15N(1)O(2) 0.0 Isotopic label 737 [NH2:1][C@H](COC(=O)CCNC(=O)C[15N]1[13CH]([13CH3])CCC[13CH]1[13CH3])C(=O)[OH:2] 0.0 TMT6plex@H 229.162932 229.2634 H(20)C(8)13C(4)N(1)15N(1)O(2) 0.0 Isotopic label 737 0.0 -TMT6plex@Protein_N-term 229.162932 229.2634 H(20)C(8)13C(4)N(1)15N(1)O(2) 0.0 Isotopic label 737 [13CH3][13CH]1[15N](CC(NCCC(=O)[Lv])=O)[13CH]([13CH3])CCC1 0.0 -TMT6plex@Any_N-term 229.162932 229.2634 H(20)C(8)13C(4)N(1)15N(1)O(2) 0.0 Isotopic label 737 [13CH3][13CH]1[15N](CC(NCCC(=O)[Lv])=O)[13CH]([13CH3])CCC1 0.0 -TMT6plex@K 229.162932 229.2634 H(20)C(8)13C(4)N(1)15N(1)O(2) 0.0 Isotopic label 737 [13CH3][13CH]1[15N](CC(NCCC(=O)NCCCC[C@H](N([Fl])([Fl]))C(=O)[Ts])=O)[13CH]([13CH3])CCC1 0.0 -TMT6plex@Y 229.162932 229.2634 H(20)C(8)13C(4)N(1)15N(1)O(2) 0.0 Isotopic label 737 [13CH3][13CH]1[15N](CC(NCCC(=O)Oc2ccc(C[C@@H](C(=O)[Ts])N([Fl])([Fl]))cc2)=O)[13CH]([13CH3])CCC1 0.0 +TMT6plex@Protein_N-term 229.162932 229.2634 H(20)C(8)13C(4)N(1)15N(1)O(2) 0.0 Isotopic label 737 [NH2:1]C(=O)CCNC(=O)C[15N]1[13CH]([13CH3])CCC[13CH]1[13CH3] 0.0 +TMT6plex@Any_N-term 229.162932 229.2634 H(20)C(8)13C(4)N(1)15N(1)O(2) 0.0 Isotopic label 737 [NH2:1]C(=O)CCNC(=O)C[15N]1[13CH]([13CH3])CCC[13CH]1[13CH3] 0.0 +TMT6plex@K 229.162932 229.2634 H(20)C(8)13C(4)N(1)15N(1)O(2) 0.0 Isotopic label 737 [NH2:1][C@@H](CCCCNC(=O)CCNC(=O)C[15N]1[13CH]([13CH3])CCC[13CH]1[13CH3])C(=O)[OH:2] 0.0 +TMT6plex@Y 229.162932 229.2634 H(20)C(8)13C(4)N(1)15N(1)O(2) 0.0 Isotopic label 737 [NH2:1][C@@H](Cc1ccc(OC(=O)CCNC(=O)C[15N]2[13CH]([13CH3])CCC[13CH]2[13CH3])cc1)C(=O)[OH:2] 0.0 TMT10plex@T 229.162932 229.2634 H(20)C(8)13C(4)N(1)15N(1)O(2) 0.0 Isotopic label 737 0.0 TMT10plex@S 229.162932 229.2634 H(20)C(8)13C(4)N(1)15N(1)O(2) 0.0 Isotopic label 737 0.0 TMT10plex@H 229.162932 229.2634 H(20)C(8)13C(4)N(1)15N(1)O(2) 0.0 Isotopic label 737 0.0 TMT10plex@Protein_N-term 229.162932 229.2634 H(20)C(8)13C(4)N(1)15N(1)O(2) 0.0 Isotopic label 737 0.0 -TMT10plex@Any_N-term 229.162932 229.2634 H(20)C(8)13C(4)N(1)15N(1)O(2) 0.0 Isotopic label 737 [13CH3][13CH]1[15N](CC(NCCC(=O)[Lv])=O)[13CH]([13CH3])CCC1 0.0 -TMT10plex@K 229.162932 229.2634 H(20)C(8)13C(4)N(1)15N(1)O(2) 0.0 Isotopic label 737 [13CH3][13CH]1[15N](CC(NCCC(=O)NCCCC[C@H](N([Fl])([Fl]))C(=O)[Ts])=O)[13CH]([13CH3])CCC1 0.0 +TMT10plex@Any_N-term 229.162932 229.2634 H(20)C(8)13C(4)N(1)15N(1)O(2) 0.0 Isotopic label 737 [NH2:1]C(=O)CCNC(=O)C[15N]1[13CH]([13CH3])CCC[13CH]1[13CH3] 0.0 +TMT10plex@K 229.162932 229.2634 H(20)C(8)13C(4)N(1)15N(1)O(2) 0.0 Isotopic label 737 [NH2:1][C@@H](CCCCNC(=O)CCNC(=O)C[15N]1[13CH]([13CH3])CCC[13CH]1[13CH3])C(=O)[OH:2] 0.0 TMT10plex@Y 229.162932 229.2634 H(20)C(8)13C(4)N(1)15N(1)O(2) 0.0 Isotopic label 737 0.0 BEMAD_C@C 120.0245 120.1701 H(8)C(4)O(2)S(1) 0.0 Chemical derivative 736 0.0 TMT2plex@H 225.155833 225.2921 H(20)C(11)13C(1)N(2)O(2) 0.0 Isotopic label 738 0.0 @@ -1064,7 +1064,7 @@ Biotin:Aha-DADPS@M 922.465403 923.2022 H(70)C(42)N(8)O(11)S(1)Si(1) 0.0 Chemica NO_SMX_SIMD@C 267.031377 267.2612 H(9)C(10)N(3)O(4)S(1) 0.0 Chemical derivative 746 0.0 Malonyl@C 86.000394 86.0462 H(2)C(3)O(3) 0.0 Chemical derivative 747 0.0 Malonyl@S 86.000394 86.0462 H(2)C(3)O(3) 0.0 Chemical derivative 747 0.0 -Malonyl@K 86.000394 86.0462 H(2)C(3)O(3) 0.0 Post-translational 747 N([Fl])([Fl])[C@@H](CCCC(NC(=O)CC(=O)O))C(=O)[Ts] 0.0 +Malonyl@K 86.000394 86.0462 H(2)C(3)O(3) 0.0 Post-translational 747 [NH2:1][C@@H](CCCCNC(=O)CC(=O)O)C(=O)[OH:2] 0.0 3sulfo@Any_N-term 183.983029 184.1693 H(4)C(7)O(4)S(1) 0.0 Chemical derivative 748 0.0 trifluoro@L 53.971735 53.9714 H(-3)F(3) 0.0 Non-standard residue 750 0.0 TNBS@Any_N-term 210.986535 211.0886 H(1)C(6)N(3)O(6) 0.0 Chemical derivative 751 0.0 @@ -1115,12 +1115,12 @@ cGMP@S 343.031785 343.1895 H(10)C(10)N(5)O(7)P(1) 0.0 Post-translational 849 0 cGMP@C 343.031785 343.1895 H(10)C(10)N(5)O(7)P(1) 0.0 Post-translational 849 0.0 cGMP+RMP-loss@C 150.041585 150.1182 H(4)C(5)N(5)O(1) 0.0 Post-translational 851 0.0 cGMP+RMP-loss@S 150.041585 150.1182 H(4)C(5)N(5)O(1) 0.0 Post-translational 851 0.0 -mTRAQ@Y 140.094963 140.183 H(12)C(7)N(2)O(1) 0.0 Isotopic label 888 CN1CCN(CC1)CC(=O)Oc1ccc(C[C@@H](C(=O)[Ts])N([Fl])([Fl]))cc1 0.0 -mTRAQ@Any_N-term 140.094963 140.183 H(12)C(7)N(2)O(1) 0.0 Isotopic label 888 C(=O)CN1CCN(CC1)C 0.0 -mTRAQ@K 140.094963 140.183 H(12)C(7)N(2)O(1) 0.0 Isotopic label 888 [H]N(CCCC[C@H](N([Fl])([Fl]))C(=O)[Ts])C(=O)CN1CCN(C)CC1 0.0 -mTRAQ@H 140.094963 140.183 H(12)C(7)N(2)O(1) 0.0 Isotopic label 888 CN1CCN(CC1)CC(=O)n2cnc(C[C@@H](C(=O)[Ts])N([Fl])([Fl]))c2 0.0 -mTRAQ@S 140.094963 140.183 H(12)C(7)N(2)O(1) 0.0 Isotopic label 888 CN1CCN(CC1)CC(=O)OC[C@@H](C(=O)[Ts])N([Fl])([Fl]) 0.0 -mTRAQ@T 140.094963 140.183 H(12)C(7)N(2)O(1) 0.0 Isotopic label 888 CN1CCN(CC1)CC(=O)O[C@H](C)[C@@H](C(=O)[Ts])N([Fl])([Fl]) 0.0 +mTRAQ@Y 140.094963 140.183 H(12)C(7)N(2)O(1) 0.0 Isotopic label 888 [NH2:1][C@@H](Cc1ccc(OC(=O)CN2CCN(C)CC2)cc1)C(=O)[OH:2] 0.0 +mTRAQ@Any_N-term 140.094963 140.183 H(12)C(7)N(2)O(1) 0.0 Isotopic label 888 [NH2:1]C(=O)CN1CCN(C)CC1 0.0 +mTRAQ@K 140.094963 140.183 H(12)C(7)N(2)O(1) 0.0 Isotopic label 888 [NH2:1][C@@H](CCCCNC(=O)CN1CCN(C)CC1)C(=O)[OH:2] 0.0 +mTRAQ@H 140.094963 140.183 H(12)C(7)N(2)O(1) 0.0 Isotopic label 888 [NH2:1][C@@H](Cc1cn(C(=O)CN2CCN(C)CC2)cn1)C(=O)[OH:2] 0.0 +mTRAQ@S 140.094963 140.183 H(12)C(7)N(2)O(1) 0.0 Isotopic label 888 [NH2:1][C@@H](COC(=O)CN1CCN(C)CC1)C(=O)[OH:2] 0.0 +mTRAQ@T 140.094963 140.183 H(12)C(7)N(2)O(1) 0.0 Isotopic label 888 [NH2:1][C@H](C(=O)[OH:2])[C@@H](C)OC(=O)CN1CCN(C)CC1 0.0 Arg2PG@R 266.057909 266.2482 H(10)C(16)O(4) 0.0 Chemical derivative 848 0.0 Label:2H(4)+GG@K 118.068034 118.1273 H(2)2H(4)C(4)N(2)O(2) 0.0 Post-translational 853 0.0 spermine@Q 185.189198 185.3097 H(23)C(10)N(3) 0.0 Chemical derivative 1420 0.0 @@ -1134,12 +1134,12 @@ ICPL:13C(6)2H(4)@Any_N-term 115.0667 115.0747 H(-1)2H(4)13C(6)N(1)O(1) 0.0 Isot ICPL:13C(6)2H(4)@K 115.0667 115.0747 H(-1)2H(4)13C(6)N(1)O(1) 0.0 Isotopic label 866 0.0 ICPL:13C(6)2H(4)@Protein_N-term 115.0667 115.0747 H(-1)2H(4)13C(6)N(1)O(1) 0.0 Isotopic label 866 0.0 DyLight-maleimide@C 940.1999 941.0762 H(48)C(39)N(4)O(15)S(4) 0.0 Chemical derivative 890 0.0 -mTRAQ:13C(3)15N(1)@S 144.102063 144.1544 H(12)C(4)13C(3)N(1)15N(1)O(1) 0.0 Isotopic label 889 CN1CC[15N]([13CH2][13CH2]1)[13CH2]C(=O)OC[C@@H](C(=O)[Ts])N([Fl])([Fl]) 0.0 -mTRAQ:13C(3)15N(1)@T 144.102063 144.1544 H(12)C(4)13C(3)N(1)15N(1)O(1) 0.0 Isotopic label 889 CN1CC[15N]([13CH2][13CH2]1)[13CH2]C(=O)O[C@H](C)[C@@H](C(=O)[Ts])N([Fl])([Fl]) 0.0 -mTRAQ:13C(3)15N(1)@H 144.102063 144.1544 H(12)C(4)13C(3)N(1)15N(1)O(1) 0.0 Isotopic label 889 CN1CC[15N]([13CH2][13CH2]1)[13CH2]C(=O)n2cnc(C[C@@H](C(=O)[Ts])N([Fl])([Fl]))c2 0.0 -mTRAQ:13C(3)15N(1)@Y 144.102063 144.1544 H(12)C(4)13C(3)N(1)15N(1)O(1) 0.0 Isotopic label 889 CN1CC[15N]([13CH2][13CH2]1)[13CH2]C(=O)Oc1ccc(C[C@@H](C(=O)[Ts])N([Fl])([Fl]))cc1 0.0 -mTRAQ:13C(3)15N(1)@Any_N-term 144.102063 144.1544 H(12)C(4)13C(3)N(1)15N(1)O(1) 0.0 Isotopic label 889 C(=O)[13C]([H])([H])[15N]1[13C]([H])([H])[13C]([H])([H])N(CC1)C 0.0 -mTRAQ:13C(3)15N(1)@K 144.102063 144.1544 H(12)C(4)13C(3)N(1)15N(1)O(1) 0.0 Isotopic label 889 [H]N(CCCC[C@H](N([Fl])([Fl]))C(=O)[Ts])C(=O)[13CH2][15N]1CCN(C)[13CH2][13CH2]1 0.0 +mTRAQ:13C(3)15N(1)@S 144.102063 144.1544 H(12)C(4)13C(3)N(1)15N(1)O(1) 0.0 Isotopic label 889 [NH2:1][C@@H](COC(=O)[13CH2][15N]1CCN(C)[13CH2][13CH2]1)C(=O)[OH:2] 0.0 +mTRAQ:13C(3)15N(1)@T 144.102063 144.1544 H(12)C(4)13C(3)N(1)15N(1)O(1) 0.0 Isotopic label 889 [NH2:1][C@H](C(=O)[OH:2])[C@@H](C)OC(=O)[13CH2][15N]1CCN(C)[13CH2][13CH2]1 0.0 +mTRAQ:13C(3)15N(1)@H 144.102063 144.1544 H(12)C(4)13C(3)N(1)15N(1)O(1) 0.0 Isotopic label 889 [NH2:1][C@@H](Cc1cn(C(=O)[13CH2][15N]2CCN(C)[13CH2][13CH2]2)cn1)C(=O)[OH:2] 0.0 +mTRAQ:13C(3)15N(1)@Y 144.102063 144.1544 H(12)C(4)13C(3)N(1)15N(1)O(1) 0.0 Isotopic label 889 [NH2:1][C@@H](Cc1ccc(OC(=O)[13CH2][15N]2CCN(C)[13CH2][13CH2]2)cc1)C(=O)[OH:2] 0.0 +mTRAQ:13C(3)15N(1)@Any_N-term 144.102063 144.1544 H(12)C(4)13C(3)N(1)15N(1)O(1) 0.0 Isotopic label 889 [NH2:1]C(=O)[13CH2][15N]1CCN(C)[13CH2][13CH2]1 0.0 +mTRAQ:13C(3)15N(1)@K 144.102063 144.1544 H(12)C(4)13C(3)N(1)15N(1)O(1) 0.0 Isotopic label 889 [NH2:1][C@@H](CCCCNC(=O)[13CH2][15N]1CCN(C)[13CH2][13CH2]1)C(=O)[OH:2] 0.0 Methyl-PEO12-Maleimide@C 710.383719 710.8073 H(58)C(32)N(2)O(15) 0.0 Chemical derivative 891 0.0 MDCC@C 383.148121 383.3978 H(21)C(20)N(3)O(5) 0.0 Chemical derivative 887 0.0 QQQTGG@K 599.266339 599.5942 H(37)C(23)N(9)O(10) 0.0 Other 877 0.0 @@ -1207,7 +1207,7 @@ LG-anhyropyrrole@K 298.19328 298.4192 H(26)C(20)O(2) 0.0 Post-translational 948 3-deoxyglucosone@R 144.042259 144.1253 H(8)C(6)O(4) 0.0 Multiple 949 0.0 Cation:Li@D 6.008178 5.9331 H(-1)Li(1) 0.0 Artefact 950 0.0 Cation:Li@E 6.008178 5.9331 H(-1)Li(1) 0.0 Artefact 950 0.0 -Cation:Li@Any_C-term 6.008178 5.9331 H(-1)Li(1) 0.0 Artefact 950 O[Li] 0.0 +Cation:Li@Any_C-term 6.008178 5.9331 H(-1)Li(1) 0.0 Artefact 950 [OH:2][Li] 0.0 Cation:Ca[II]@Any_C-term 37.946941 38.0621 H(-2)Ca(1) 0.0 Artefact 951 0.0 Cation:Ca[II]@E 37.946941 38.0621 H(-2)Ca(1) 0.0 Artefact 951 0.0 Cation:Ca[II]@D 37.946941 38.0621 H(-2)Ca(1) 0.0 Artefact 951 0.0 @@ -1586,14 +1586,14 @@ UgiJoullieProGlyProGly@E 308.148455 308.333 H(20)C(14)N(4)O(4) 0.0 Chemical der Arg-loss@R^Any_C-term -156.101111 -156.1857 H(-12)C(-6)N(-4)O(-1) 0.0 Other 1287 0.0 Arg@Any_N-term 156.101111 156.1857 H(12)C(6)N(4)O(1) 0.0 Other 1288 0.0 IMEHex(2)NeuAc(1)@K 688.199683 688.6527 H(40)C(25)N(2)O(18)S(1) 0.0 Other glycosylation 1286 0.0 -Butyryl@K 70.041865 70.0898 H(6)C(4)O(1) 0.0 Post-translational 1289 CCCC(=O)NCCCCC(C(=O)[Ts])N([Fl])([Fl]) 0.0 +Butyryl@K 70.041865 70.0898 H(6)C(4)O(1) 0.0 Post-translational 1289 [NH2:1]C(CCCCNC(=O)CCC)C(=O)[OH:2] 0.0 Dicarbamidomethyl@K 114.042927 114.1026 H(6)C(4)N(2)O(2) 0.0 Artefact 1290 0.0 Dicarbamidomethyl@H 114.042927 114.1026 H(6)C(4)N(2)O(2) 0.0 Artefact 1290 0.0 Dicarbamidomethyl@C 114.042927 114.1026 H(6)C(4)N(2)O(2) 0.0 Artefact 1290 0.0 Dicarbamidomethyl@R 114.042927 114.1026 H(6)C(4)N(2)O(2) 0.0 Artefact 1290 0.0 Dicarbamidomethyl@Any_N-term 114.042927 114.1026 H(6)C(4)N(2)O(2) 0.0 Artefact 1290 0.0 -Dimethyl:2H(6)@K 34.068961 34.0901 H(-2)2H(6)C(2) 0.0 Isotopic label 1291 C([2H])([2H])([2H])N(C([2H])([2H])([2H]))CCCC[C@H](N([Fl])([Fl]))C(=O)[Ts] 0.0 -Dimethyl:2H(6)@Any_N-term 34.068961 34.0901 H(-2)2H(6)C(2) 0.0 Isotopic label 1291 C([2H])([2H])([2H])[Lv]C([2H])([2H])([2H]) 0.0 +Dimethyl:2H(6)@K 34.068961 34.0901 H(-2)2H(6)C(2) 0.0 Isotopic label 1291 [NH2:1][C@@H](CCCCN(C([2H])([2H])[2H])C([2H])([2H])[2H])C(=O)[OH:2] 0.0 +Dimethyl:2H(6)@Any_N-term 34.068961 34.0901 H(-2)2H(6)C(2) 0.0 Isotopic label 1291 [NH:1](C([2H])([2H])[2H])C([2H])([2H])[2H] 0.0 Dimethyl:2H(6)@R 34.068961 34.0901 H(-2)2H(6)C(2) 0.0 Isotopic label 1291 0.0 GGQ@K 242.101505 242.2319 H(14)C(9)N(4)O(4) 0.0 Other 1292 0.0 QTGG@K 343.149184 343.3357 H(21)C(13)N(5)O(6) 0.0 Other 1293 0.0 @@ -1604,12 +1604,12 @@ Label:13C(4)15N(1)@D 5.010454 4.964 C(-4)13C(4)N(-1)15N(1) 0.0 Isotopic label 1 Label:2H(10)@L 10.062767 10.0616 H(-10)2H(10) 0.0 Isotopic label 1299 0.0 Label:2H(4)13C(1)@R 5.028462 5.0173 H(-4)2H(4)C(-1)13C(1) 0.0 Isotopic label 1300 0.0 Lys@Any_N-term 128.094963 128.1723 H(12)C(6)N(2)O(1) 0.0 Other 1301 0.0 -mTRAQ:13C(6)15N(2)@K 148.109162 148.1257 H(12)C(1)13C(6)15N(2)O(1) 0.0 Isotopic label 1302 [H]N(CCCC[C@H](N([Fl])([Fl]))C(=O)[Ts])C(=O)[13CH2][15N]1[13CH2][13CH2][15N]([13CH3])[13CH2][13CH2]1 0.0 -mTRAQ:13C(6)15N(2)@Any_N-term 148.109162 148.1257 H(12)C(1)13C(6)15N(2)O(1) 0.0 Isotopic label 1302 C(=O)[13C]([H])([H])[15N]1[13C]([H])([H])[13C]([H])([H])[15N]([13C]([H])([H])[13C]1([H])([H]))[13C]([H])([H])([H]) 0.0 -mTRAQ:13C(6)15N(2)@Y 148.109162 148.1257 H(12)C(1)13C(6)15N(2)O(1) 0.0 Isotopic label 1302 [13CH3][15N]1[13CH2][13CH2][15N]([13CH2]C(=O)Oc2ccc(C[C@@H](C(=O)[Ts])N([Fl])([Fl]))cc2)[13CH2][13CH2]1 0.0 -mTRAQ:13C(6)15N(2)@H 148.109162 148.1257 H(12)C(1)13C(6)15N(2)O(1) 0.0 Isotopic label 1302 [13CH3][15N]1[13CH2][13CH2][15N]([13CH2]C(=O)n2cnc(C[C@@H](C(=O)[Ts])N([Fl])([Fl]))c2)[13CH2][13CH2]1 0.0 -mTRAQ:13C(6)15N(2)@S 148.109162 148.1257 H(12)C(1)13C(6)15N(2)O(1) 0.0 Isotopic label 1302 [13CH3][15N]1[13CH2][13CH2][15N]([13CH2]C(=O)OC[C@@H](C(=O)[Ts])N([Fl])([Fl]))[13CH2][13CH2]1 0.0 -mTRAQ:13C(6)15N(2)@T 148.109162 148.1257 H(12)C(1)13C(6)15N(2)O(1) 0.0 Isotopic label 1302 [13CH3][15N]1[13CH2][13CH2][15N]([13CH2]C(=O)O[C@H](C)[C@@H](C(=O)[Ts])N([Fl])([Fl]))[13CH2][13CH2]1 0.0 +mTRAQ:13C(6)15N(2)@K 148.109162 148.1257 H(12)C(1)13C(6)15N(2)O(1) 0.0 Isotopic label 1302 [NH2:1][C@@H](CCCCNC(=O)[13CH2][15N]1[13CH2][13CH2][15N]([13CH3])[13CH2][13CH2]1)C(=O)[OH:2] 0.0 +mTRAQ:13C(6)15N(2)@Any_N-term 148.109162 148.1257 H(12)C(1)13C(6)15N(2)O(1) 0.0 Isotopic label 1302 [NH2:1]C(=O)[13CH2][15N]1[13CH2][13CH2][15N]([13CH3])[13CH2][13CH2]1 0.0 +mTRAQ:13C(6)15N(2)@Y 148.109162 148.1257 H(12)C(1)13C(6)15N(2)O(1) 0.0 Isotopic label 1302 [NH2:1][C@@H](Cc1ccc(OC(=O)[13CH2][15N]2[13CH2][13CH2][15N]([13CH3])[13CH2][13CH2]2)cc1)C(=O)[OH:2] 0.0 +mTRAQ:13C(6)15N(2)@H 148.109162 148.1257 H(12)C(1)13C(6)15N(2)O(1) 0.0 Isotopic label 1302 [NH2:1][C@@H](Cc1cn(C(=O)[13CH2][15N]2[13CH2][13CH2][15N]([13CH3])[13CH2][13CH2]2)cn1)C(=O)[OH:2] 0.0 +mTRAQ:13C(6)15N(2)@S 148.109162 148.1257 H(12)C(1)13C(6)15N(2)O(1) 0.0 Isotopic label 1302 [NH2:1][C@@H](COC(=O)[13CH2][15N]1[13CH2][13CH2][15N]([13CH3])[13CH2][13CH2]1)C(=O)[OH:2] 0.0 +mTRAQ:13C(6)15N(2)@T 148.109162 148.1257 H(12)C(1)13C(6)15N(2)O(1) 0.0 Isotopic label 1302 [NH2:1][C@H](C(=O)[OH:2])[C@@H](C)OC(=O)[13CH2][15N]1[13CH2][13CH2][15N]([13CH3])[13CH2][13CH2]1 0.0 NeuAc@T 291.095417 291.2546 H(17)C(11)N(1)O(8) 291.095417 H(17)C(11)N(1)O(8) O-linked glycosylation 1303 0.5 NeuAc@S 291.095417 291.2546 H(17)C(11)N(1)O(8) 291.095417 H(17)C(11)N(1)O(8) O-linked glycosylation 1303 0.5 NeuAc@N 291.095417 291.2546 H(17)C(11)N(1)O(8) 291.095417 H(17)C(11)N(1)O(8) N-linked glycosylation 1303 0.5 @@ -1620,8 +1620,8 @@ Propyl@D 42.04695 42.0797 H(6)C(3) 0.0 Chemical derivative 1305 0.0 Propyl@K 42.04695 42.0797 H(6)C(3) 0.0 Isotopic label 1305 0.0 Propyl@Any_N-term 42.04695 42.0797 H(6)C(3) 0.0 Isotopic label 1305 0.0 Propyl@E 42.04695 42.0797 H(6)C(3) 0.0 Chemical derivative 1305 0.0 -Propyl@Any_C-term 42.04695 42.0797 H(6)C(3) 0.0 Chemical derivative 1305 OCCC 0.0 -Propyl@Protein_C-term 42.04695 42.0797 H(6)C(3) 0.0 Chemical derivative 1305 OCCC 0.0 +Propyl@Any_C-term 42.04695 42.0797 H(6)C(3) 0.0 Chemical derivative 1305 [OH:2]CCC 0.0 +Propyl@Protein_C-term 42.04695 42.0797 H(6)C(3) 0.0 Chemical derivative 1305 [OH:2]CCC 0.0 Propyl:2H(6)@Any_N-term 48.084611 48.1167 2H(6)C(3) 0.0 Isotopic label 1306 0.0 Propyl:2H(6)@K 48.084611 48.1167 2H(6)C(3) 0.0 Isotopic label 1306 0.0 Propiophenone@C 132.057515 132.1592 H(8)C(9)O(1) 0.0 Chemical derivative 1310 0.0 @@ -1651,26 +1651,26 @@ EHD-diphenylpentanone@C 266.13068 266.3343 H(18)C(18)O(2) 0.0 Chemical derivati benzylguanidine@K 132.068748 132.1625 H(8)C(8)N(2) 0.0 Chemical derivative 1349 0.0 CarboxymethylDMAP@Any_N-term 162.079313 162.1885 H(10)C(9)N(2)O(1) 0.0 Chemical derivative 1350 0.0 Biotin:Thermo-21901+2H2O@C 561.246849 561.6489 H(39)C(23)N(5)O(9)S(1) 0.0 Chemical derivative 1320 0.0 -DiLeu4plex115@K 145.12 145.1966 H(15)C(7)13C(1)15N(1)18O(1) 0.0 Isotopic label 1321 [H]N(CCCC[C@H](N([Fl])([Fl]))C(=O)[Ts])[13C](=[18O])C(CC(C)C)[15N](C)C 0.0 -DiLeu4plex115@Any_N-term 145.12 145.1966 H(15)C(7)13C(1)15N(1)18O(1) 0.0 Isotopic label 1321 [13C](=[18O])C(CC(C)C)[15N](C)C 0.0 -DiLeu4plex115@Y 145.12 145.1966 H(15)C(7)13C(1)15N(1)18O(1) 0.0 Isotopic label 1321 CC(C)CC([15N](C)C)[13C](=[18O])Oc1ccc(C[C@@H](C(=O)[Ts])N([Fl])([Fl]))cc1 0.0 -DiLeu4plex115@S 145.12 145.1966 H(15)C(7)13C(1)15N(1)18O(1) 0.0 Isotopic label 1321 CC(C)CC([15N](C)C)[13C](=[18O])OC[C@@H](C(=O)[Ts])N([Fl])([Fl]) 0.0 -DiLeu4plex115@T 145.12 145.1966 H(15)C(7)13C(1)15N(1)18O(1) 0.0 Isotopic label 1321 CC(C)CC([15N](C)C)[13C](=[18O])O[C@H](C)[C@@H](C(=O)[Ts])N([Fl])([Fl]) 0.0 -DiLeu4plex@Any_N-term 145.132163 145.2229 H(13)2H(2)C(8)N(1)18O(1) 0.0 Isotopic label 1322 C(=[18O])C(CC(C)C)N(C[2H])C[2H] 0.0 -DiLeu4plex@K 145.132163 145.2229 H(13)2H(2)C(8)N(1)18O(1) 0.0 Isotopic label 1322 [H]N(CCCC[C@H](N([Fl])([Fl]))C(=O)[Ts])C(=[18O])C(CC(C)C)N(C[2H])C[2H] 0.0 -DiLeu4plex@Y 145.132163 145.2229 H(13)2H(2)C(8)N(1)18O(1) 0.0 Isotopic label 1322 CC(C)CC(N(C[2H])C[2H])C(=[18O])Oc1ccc(C[C@@H](C(=O)[Ts])N([Fl])([Fl]))cc1 0.0 -DiLeu4plex@S 145.132163 145.2229 H(13)2H(2)C(8)N(1)18O(1) 0.0 Isotopic label 1322 CC(C)CC(N(C[2H])C[2H])C(=[18O])OC[C@@H](C(=O)[Ts])N([Fl])([Fl]) 0.0 -DiLeu4plex@T 145.132163 145.2229 H(13)2H(2)C(8)N(1)18O(1) 0.0 Isotopic label 1322 CC(C)CC(N(C[2H])C[2H])C(=[18O])O[C@H](C)[C@@H](C(=O)[Ts])N([Fl])([Fl]) 0.0 -DiLeu4plex117@K 145.128307 145.2092 H(13)2H(2)C(7)13C(1)15N(1)O(1) 0.0 Isotopic label 1323 [H]N(CCCC[C@H](N([Fl])([Fl]))C(=O)[Ts])[13C](=O)C(CC(C)C)[15N](C[2H])C[2H] 0.0 -DiLeu4plex117@Any_N-term 145.128307 145.2092 H(13)2H(2)C(7)13C(1)15N(1)O(1) 0.0 Isotopic label 1323 [13C](=O)C(CC(C)C)[15N](C[2H])C[2H] 0.0 -DiLeu4plex117@Y 145.128307 145.2092 H(13)2H(2)C(7)13C(1)15N(1)O(1) 0.0 Isotopic label 1323 CC(C)CC([15N](C[2H])C[2H])[13C](=O)Oc1ccc(C[C@@H](C(=O)[Ts])N([Fl])([Fl]))cc1 0.0 -DiLeu4plex117@S 145.128307 145.2092 H(13)2H(2)C(7)13C(1)15N(1)O(1) 0.0 Isotopic label 1323 CC(C)CC([15N](C[2H])C[2H])[13C](=O)OC[C@@H](C(=O)[Ts])N([Fl])([Fl]) 0.0 -DiLeu4plex117@T 145.128307 145.2092 H(13)2H(2)C(7)13C(1)15N(1)O(1) 0.0 Isotopic label 1323 CC(C)CC([15N](C[2H])C[2H])[13C](=O)O[C@H](C)[C@@H](C(=O)[Ts])N([Fl])([Fl]) 0.0 -DiLeu4plex118@K 145.140471 145.2354 H(11)2H(4)C(8)N(1)O(1) 0.0 Isotopic label 1324 [H]N(CCCC[C@H](N([Fl])([Fl]))C(=O)[Ts])C(=O)C(CC(C)C)N(C([2H])([2H]))C([2H])([2H]) 0.0 -DiLeu4plex118@Any_N-term 145.140471 145.2354 H(11)2H(4)C(8)N(1)O(1) 0.0 Isotopic label 1324 C(=O)C(CC(C)C)N(C([2H])([2H]))C([2H])([2H]) 0.0 -DiLeu4plex118@Y 145.140471 145.2354 H(11)2H(4)C(8)N(1)O(1) 0.0 Isotopic label 1324 CC(C)CC(N(C([2H])([2H]))C([2H])([2H]))C(=O)Oc1ccc(C[C@@H](C(=O)[Ts])N([Fl])([Fl]))cc1 0.0 -DiLeu4plex118@S 145.140471 145.2354 H(11)2H(4)C(8)N(1)O(1) 0.0 Isotopic label 1324 CC(C)CC(N(C([2H])([2H]))C([2H])([2H]))C(=O)OC[C@@H](C(=O)[Ts])N([Fl])([Fl]) 0.0 -DiLeu4plex118@T 145.140471 145.2354 H(11)2H(4)C(8)N(1)O(1) 0.0 Isotopic label 1324 CC(C)CC(N(C([2H])([2H]))C([2H])([2H]))C(=O)O[C@H](C)[C@@H](C(=O)[Ts])N([Fl])([Fl]) 0.0 +DiLeu4plex115@K 145.12 145.1966 H(15)C(7)13C(1)15N(1)18O(1) 0.0 Isotopic label 1321 [NH2:1][C@@H](CCCCN[13C](=[18O])C(CC(C)C)[15N](C)C)C(=O)[OH:2] 0.0 +DiLeu4plex115@Any_N-term 145.12 145.1966 H(15)C(7)13C(1)15N(1)18O(1) 0.0 Isotopic label 1321 [NH2:1][13C](=[18O])C(CC(C)C)[15N](C)C 0.0 +DiLeu4plex115@Y 145.12 145.1966 H(15)C(7)13C(1)15N(1)18O(1) 0.0 Isotopic label 1321 [NH2:1][C@@H](Cc1ccc(O[13C](=[18O])C(CC(C)C)[15N](C)C)cc1)C(=O)[OH:2] 0.0 +DiLeu4plex115@S 145.12 145.1966 H(15)C(7)13C(1)15N(1)18O(1) 0.0 Isotopic label 1321 [NH2:1][C@@H](CO[13C](=[18O])C(CC(C)C)[15N](C)C)C(=O)[OH:2] 0.0 +DiLeu4plex115@T 145.12 145.1966 H(15)C(7)13C(1)15N(1)18O(1) 0.0 Isotopic label 1321 [NH2:1][C@H](C(=O)[OH:2])[C@@H](C)O[13C](=[18O])C(CC(C)C)[15N](C)C 0.0 +DiLeu4plex@Any_N-term 145.132163 145.2229 H(13)2H(2)C(8)N(1)18O(1) 0.0 Isotopic label 1322 [NH2:1]C(=[18O])C(CC(C)C)N(C[2H])C[2H] 0.0 +DiLeu4plex@K 145.132163 145.2229 H(13)2H(2)C(8)N(1)18O(1) 0.0 Isotopic label 1322 [NH2:1][C@@H](CCCCNC(=[18O])C(CC(C)C)N(C[2H])C[2H])C(=O)[OH:2] 0.0 +DiLeu4plex@Y 145.132163 145.2229 H(13)2H(2)C(8)N(1)18O(1) 0.0 Isotopic label 1322 [NH2:1][C@@H](Cc1ccc(OC(=[18O])C(CC(C)C)N(C[2H])C[2H])cc1)C(=O)[OH:2] 0.0 +DiLeu4plex@S 145.132163 145.2229 H(13)2H(2)C(8)N(1)18O(1) 0.0 Isotopic label 1322 [NH2:1][C@@H](COC(=[18O])C(CC(C)C)N(C[2H])C[2H])C(=O)[OH:2] 0.0 +DiLeu4plex@T 145.132163 145.2229 H(13)2H(2)C(8)N(1)18O(1) 0.0 Isotopic label 1322 [NH2:1][C@H](C(=O)[OH:2])[C@@H](C)OC(=[18O])C(CC(C)C)N(C[2H])C[2H] 0.0 +DiLeu4plex117@K 145.128307 145.2092 H(13)2H(2)C(7)13C(1)15N(1)O(1) 0.0 Isotopic label 1323 [NH2:1][C@@H](CCCCN[13C](=O)C(CC(C)C)[15N](C[2H])C[2H])C(=O)[OH:2] 0.0 +DiLeu4plex117@Any_N-term 145.128307 145.2092 H(13)2H(2)C(7)13C(1)15N(1)O(1) 0.0 Isotopic label 1323 [NH2:1][13C](=O)C(CC(C)C)[15N](C[2H])C[2H] 0.0 +DiLeu4plex117@Y 145.128307 145.2092 H(13)2H(2)C(7)13C(1)15N(1)O(1) 0.0 Isotopic label 1323 [NH2:1][C@@H](Cc1ccc(O[13C](=O)C(CC(C)C)[15N](C[2H])C[2H])cc1)C(=O)[OH:2] 0.0 +DiLeu4plex117@S 145.128307 145.2092 H(13)2H(2)C(7)13C(1)15N(1)O(1) 0.0 Isotopic label 1323 [NH2:1][C@@H](CO[13C](=O)C(CC(C)C)[15N](C[2H])C[2H])C(=O)[OH:2] 0.0 +DiLeu4plex117@T 145.128307 145.2092 H(13)2H(2)C(7)13C(1)15N(1)O(1) 0.0 Isotopic label 1323 [NH2:1][C@H](C(=O)[OH:2])[C@@H](C)O[13C](=O)C(CC(C)C)[15N](C[2H])C[2H] 0.0 +DiLeu4plex118@K 145.140471 145.2354 H(11)2H(4)C(8)N(1)O(1) 0.0 Isotopic label 1324 [NH2:1][C@@H](CCCCNC(=O)C(CC(C)C)N(C([2H])[2H])C([2H])[2H])C(=O)[OH:2] 0.0 +DiLeu4plex118@Any_N-term 145.140471 145.2354 H(11)2H(4)C(8)N(1)O(1) 0.0 Isotopic label 1324 [NH2:1]C(=O)C(CC(C)C)N(C([2H])[2H])C([2H])[2H] 0.0 +DiLeu4plex118@Y 145.140471 145.2354 H(11)2H(4)C(8)N(1)O(1) 0.0 Isotopic label 1324 [NH2:1][C@@H](Cc1ccc(OC(=O)C(CC(C)C)N(C([2H])[2H])C([2H])[2H])cc1)C(=O)[OH:2] 0.0 +DiLeu4plex118@S 145.140471 145.2354 H(11)2H(4)C(8)N(1)O(1) 0.0 Isotopic label 1324 [NH2:1][C@@H](COC(=O)C(CC(C)C)N(C([2H])[2H])C([2H])[2H])C(=O)[OH:2] 0.0 +DiLeu4plex118@T 145.140471 145.2354 H(11)2H(4)C(8)N(1)O(1) 0.0 Isotopic label 1324 [NH2:1][C@H](C(=O)[OH:2])[C@@H](C)OC(=O)C(CC(C)C)N(C([2H])[2H])C([2H])[2H] 0.0 Xlink:BuUrBu[213]@Protein_N-term 213.111341 213.2337 H(15)C(9)N(3)O(3) 0.0 Chemical derivative 1887 0.0 Xlink:BuUrBu[213]@S 213.111341 213.2337 H(15)C(9)N(3)O(3) 0.0 Chemical derivative 1887 0.0 Xlink:BuUrBu[213]@K 213.111341 213.2337 H(15)C(9)N(3)O(3) 0.0 Chemical derivative 1887 0.0 @@ -1694,7 +1694,7 @@ HN2_mustard@H 101.084064 101.1469 H(11)C(5)N(1)O(1) 0.0 Post-translational 1388 HN2_mustard@K 101.084064 101.1469 H(11)C(5)N(1)O(1) 0.0 Post-translational 1388 0.0 HN2_mustard@C 101.084064 101.1469 H(11)C(5)N(1)O(1) 0.0 Post-translational 1388 0.0 NEM:2H(5)+H2O@C 148.089627 148.1714 H(4)2H(5)C(6)N(1)O(3) 0.0 Chemical derivative 1358 0.0 -Crotonyl@K 68.026215 68.074 H(4)C(4)O(1) 0.0 Post-translational 1363 CC=CC(=O)NCCCCC(C(=O)[Ts])N([Fl])([Fl]) 0.0 +Crotonyl@K 68.026215 68.074 H(4)C(4)O(1) 0.0 Post-translational 1363 [NH2:1]C(CCCCNC(=O)C=CC)C(=O)[OH:2] 0.0 O-Et-N-diMePhospho@S 135.044916 135.1015 H(10)C(4)N(1)O(2)P(1) 0.0 Chemical derivative 1364 0.0 N-dimethylphosphate@S 107.013615 107.0483 H(6)C(2)N(1)O(2)P(1) 0.0 Chemical derivative 1365 0.0 phosphoRibosyl@E 212.00859 212.0945 H(9)C(5)O(7)P(1) 0.0 Post-translational 1356 0.0 @@ -2456,8 +2456,8 @@ PhosphoCytidine@T 305.041287 305.1812 H(12)C(9)N(3)O(7)P(1) 0.0 Post-translatio PhosphoCytidine@S 305.041287 305.1812 H(12)C(9)N(3)O(7)P(1) 0.0 Post-translational 1843 0.0 AzidoF@F 41.001397 41.0122 H(-1)N(3) 0.0 Chemical derivative 1845 0.0 Dimethylaminoethyl@C 71.073499 71.121 H(9)C(4)N(1) 0.0 Chemical derivative 1846 0.0 -Glutarylation@K 114.031694 114.0993 H(6)C(5)O(3) 0.0 Post-translational 1848 OC(=O)CCCC(=O)NCCCC[C@H](N([Fl])([Fl]))C(=O)[Ts] 0.0 -hydroxyisobutyryl@K 86.036779 86.0892 H(6)C(4)O(2) 0.0 Post-translational 1849 CC(C)(O)C(=O)NCCCCC(N([Fl])[Fl])C([Ts])=O 0.0 +Glutarylation@K 114.031694 114.0993 H(6)C(5)O(3) 0.0 Post-translational 1848 [NH2:1][C@@H](CCCCNC(=O)CCCC(=O)O)C(=O)[OH:2] 0.0 +hydroxyisobutyryl@K 86.036779 86.0892 H(6)C(4)O(2) 0.0 Post-translational 1849 [NH2:1]C(CCCCNC(=O)C(C)(C)O)C(=O)[OH:2] 0.0 MeMePhosphorothioate@S 107.979873 108.0993 H(5)C(2)O(1)P(1)S(1) 0.0 Chemical derivative 1868 0.0 Cation:Fe[III]@D 52.911464 52.8212 H(-3)Fe(1) 0.0 Artefact 1870 0.0 Cation:Fe[III]@E 52.911464 52.8212 H(-3)Fe(1) 0.0 Artefact 1870 0.0 @@ -2714,8 +2714,8 @@ TMTpro@T 304.207146 304.3127 H(25)C(8)13C(7)N(1)15N(2)O(3) 0.0 Isotopic label 2 TMTpro@S 304.207146 304.3127 H(25)C(8)13C(7)N(1)15N(2)O(3) 0.0 Isotopic label 2016 0.0 TMTpro@H 304.207146 304.3127 H(25)C(8)13C(7)N(1)15N(2)O(3) 0.0 Isotopic label 2016 0.0 TMTpro@Protein_N-term 304.207146 304.3127 H(25)C(8)13C(7)N(1)15N(2)O(3) 0.0 Isotopic label 2016 0.0 -TMTpro@Any_N-term 304.207146 304.3127 H(25)C(8)13C(7)N(1)15N(2)O(3) 0.0 Isotopic label 2016 CC(C)CN1CCCC1[13C](=O)[15NH][13CH2][13CH2][13C](=O)[15NH][13CH2][13CH2][13C](=O)[Lv] 0.0 -TMTpro@K 304.207146 304.3127 H(25)C(8)13C(7)N(1)15N(2)O(3) 0.0 Isotopic label 2016 CC(C)CN1CCCC1[13C](=O)[15NH][13CH2][13CH2][13C](=O)[15NH][13CH2][13CH2][13C](=O)NCCCC[C@@H]([C](=O)[Ts])[N]([Fl])[Fl] 0.0 +TMTpro@Any_N-term 304.207146 304.3127 H(25)C(8)13C(7)N(1)15N(2)O(3) 0.0 Isotopic label 2016 [NH2:1][13C](=O)[13CH2][13CH2][15NH][13C](=O)[13CH2][13CH2][15NH][13C](=O)C1CCCN1CC(C)C 0.0 +TMTpro@K 304.207146 304.3127 H(25)C(8)13C(7)N(1)15N(2)O(3) 0.0 Isotopic label 2016 [NH2:1][C@@H](CCCCN[13C](=O)[13CH2][13CH2][15NH][13C](=O)[13CH2][13CH2][15NH][13C](=O)C1CCCN1CC(C)C)C(=O)[OH:2] 0.0 TMTpro_zero@S 295.189592 295.3773 H(25)C(15)N(3)O(3) 0.0 Chemical derivative 2017 0.0 TMTpro_zero@H 295.189592 295.3773 H(25)C(15)N(3)O(3) 0.0 Chemical derivative 2017 0.0 TMTpro_zero@Protein_N-term 295.189592 295.3773 H(25)C(15)N(3)O(3) 0.0 Chemical derivative 2017 0.0 @@ -2787,352 +2787,352 @@ NQTGG@K 457.192111 457.4384 H(27)C(17)N(7)O(8) 0.0 Other 2084 0.0 DVFQQQTGG@K 960.43011 960.9865 H(60)C(41)N(12)O(15) 0.0 Other 2085 0.0 iST-NHS_specific_cysteine_modification@C 113.084064 113.1576 H(11)C(6)N(1)O(1) 0.0 Chemical derivative 2086 0.0 Label:13C(2)15N(1)@G 3.003745 2.9787 C(-2)13C(2)N(-1)15N(1) 0.0 Isotopic label 2088 0.0 -Pro->(2S,4R)-4-fluoroproline@P 0.0 0.0 F(1)H(-1) 0.0 User-added 0 F[C@@H]1C[C@H](N([Fl])C1)C(=O)[Ts] 0.0 -Pro->(2S,4S)-4fluoroproline@P 0.0 0.0 F(1)H(-1) 0.0 User-added 0 F[C@H]1C[C@H](N([Fl])C1)C(=O)[Ts] 0.0 -Pro->(2S)-1,3-thiazolidine-2-carboxylic_acid@P 0.0 0.0 C(-1)H(-2)S(1) 0.0 User-added 0 S1[C@H](N([Fl])CC1)C(=O)[Ts] 0.0 -Pro->(4R)-1,3-Thiazolidine-4-carboxylic_acid@P 0.0 0.0 C(-1)H(-2)S(1) 0.0 User-added 0 S1CN([Fl])[C@@H](C1)C(=O)[Ts] 0.0 -Pro->(2S,4R)-4-hydroxyproline@P 0.0 0.0 O(1) 0.0 User-added 0 O[C@@H]1C[C@H](N([Fl])C1)C(=O)[Ts] 0.0 -Pro->(DL)-pipecolic_acid@P 0.0 0.0 C(1)H(2) 0.0 User-added 0 C1CCN([Fl])C(C1)C(=O)[Ts] 0.0 -Pro->3,4-Dehydro-L-proline@P 0.0 0.0 H(-2) 0.0 User-added 0 C1C=CC(N1([Fl]))C(=O)[Ts] 0.0 -Pro->(1S,3S,5S)-2-Azabicyclo[3.1.0]hexane-3-carboxylic_acid@P 0.0 0.0 C(1) 0.0 User-added 0 [C@H]12N([Fl])[C@@H](C[C@@H]2C1)C(=O)[Ts] 0.0 -Pro->(1R,3S,5R)-2-Azabicyclo[3.1.0]hexane-3-carboxylic_acid@P 0.0 0.0 C(1) 0.0 User-added 0 [C@@H]12N([Fl])[C@@H](C[C@H]2C1)C(=O)[Ts] 0.0 -Pro->(2S,3aS,7aS)-Octahydro-1H-indole-2-carboxylic_acid@P 0.0 0.0 C(4)H(6) 0.0 User-added 0 N1([Fl])[C@@H](C[C@@H]2CCCC[C@H]12)C(=O)[Ts] 0.0 -Pro->(DL)-5-trifluoromethylproline@P 0.0 0.0 C(1)F(3)H(-1) 0.0 User-added 0 FC(C1CCC(N1([Fl]))C(=O)[Ts])(F)F 0.0 -mTRAQ@Protein_N-term 0.0 0.0 C(7)H(12)N(2)O(1) 0.0 User-added 0 C(=O)CN1CCN(CC1)C 0.0 -mTRAQ:13C(3)15N(1)@Protein_N-term 0.0 0.0 13C(3)15N(1)C(4)H(12)N(1)O(1) 0.0 User-added 0 C(=O)[13C]([H])([H])[15N]1[13C]([H])([H])[13C]([H])([H])N(CC1)C 0.0 -mTRAQ:13C(6)15N(2)@Protein_N-term 0.0 0.0 13C(6)15N(2)C(1)H(12)O(1) 0.0 User-added 0 C(=O)[13C]([H])([H])[15N]1[13C]([H])([H])[13C]([H])([H])[15N]([13C]([H])([H])[13C]1([H])([H]))[13C]([H])([H])([H]) 0.0 -Biotin@Protein_N-term 0.0 0.0 C(10)H(14)N(2)O(2)S(1) 0.0 User-added 0 C(=O)CCCCC1SCC2NC(=O)NC21 0.0 -Carbamidomethyl@Protein_N-term 0.0 0.0 C(2)H(3)N(1)O(1) 0.0 User-added 0 C(=O)NC 0.0 -Propionamide@Protein_N-term 0.0 0.0 C(3)H(5)N(1)O(1) 0.0 User-added 0 CCC(N)=O 0.0 -Pyridylacetyl@Protein_N-term 0.0 0.0 C(7)H(5)N(1)O(1) 0.0 User-added 0 C(=O)Cc1ccccn1 0.0 -Methyl@Protein_C-term 0.0 0.0 C(1)H(2) 0.0 User-added 0 OC 0.0 -Ethyl@Protein_C-term 0.0 0.0 C(2)H(4) 0.0 User-added 0 OCC 0.0 -Cation:Na@Protein_C-term 0.0 0.0 H(-1)Na(1) 0.0 User-added 0 O[Na] 0.0 -Cation:K@Protein_C-term 0.0 0.0 H(-1)K(1) 0.0 User-added 0 O[K] 0.0 -Cation:Cu[I]@Protein_C-term 0.0 0.0 Cu(1)H(-1) 0.0 User-added 0 O[Cu] 0.0 -Cation:Li@Protein_C-term 0.0 0.0 H(-1)Li(1) 0.0 User-added 0 O[Li] 0.0 -SATA@K 0.0 0.0 C(4)H(4)O(2)S(1) 0.0 User-added 0 CC(=O)SCC(=O)NCCCC[C@H](N([Fl])([Fl]))C([Ts])=O 0.0 -SATP@K 0.0 0.0 C(5)H(6)O(2)S(1) 0.0 User-added 0 CC(=O)SCCC(=O)NCCCC[C@H](N([Fl])([Fl]))C([Ts])=O 0.0 -Succinamide@K 0.0 0.0 C(4)H(5)N(1)O(3) 0.0 User-added 0 ONC(=O)CCC(=O)NCCCC[C@H](N([Fl])([Fl]))C([Ts])=O 0.0 -SATA@Any_N-term 0.0 0.0 C(4)H(4)O(2)S(1) 0.0 User-added 0 C(=O)CSC(=O)C 0.0 -SATP@Any_N-term 0.0 0.0 C(5)H(6)O(2)S(1) 0.0 User-added 0 C(=O)CCSC(=O)C 0.0 -Succinamide@Any_N-term 0.0 0.0 C(4)H(5)N(1)O(3) 0.0 User-added 0 C(=O)CCC(=O)NO 0.0 -SATA-Succinamide@K 0.0 0.0 C(8)H(9)N(1)O(6)S(1) 0.0 User-added 0 CC(=O)SCC(=O)ONC(=O)CCC(=O)NCCCC[C@H](N([Fl])([Fl]))C([Ts])=O 0.0 -SATA-Succinamide@Any_N-term 0.0 0.0 C(8)H(9)N(1)O(6)S(1) 0.0 User-added 0 CC(=O)SCC(=O)ONC(=O)CCC(=O)O 0.0 -SATP-Succinamide@K 0.0 0.0 C(9)H(11)N(1)O(6)S(1) 0.0 User-added 0 CC(=O)SCCC(=O)ONC(=O)CCC(=O)NCCCC[C@H](N([Fl])([Fl]))C([Ts])=O 0.0 -SATP-Succinamide@Any_N-term 0.0 0.0 C(9)H(11)N(1)O(6)S(1) 0.0 User-added 0 CC(=O)SCCC(=O)ONC(=O)CCC(=O)O 0.0 -Benzyl-TA@K 0.0 0.0 C(9)H(8)O(1)S(1) 0.0 User-added 0 c1ccccc1CSCC(=O)NCCCC[C@H](N([Fl])([Fl]))C([Ts])=O 0.0 -Benzyl-TA@Any_N-term 0.0 0.0 C(9)H(8)O(1)S(1) 0.0 User-added 0 c1ccccc1CSCC=O 0.0 -Benzyl-TA-Succinamide@K 0.0 0.0 C(13)H(13)N(1)O(5)S(1) 0.0 User-added 0 c1ccccc1CSCC(=O)ONC(=O)CCC(=O)NCCCC[C@H](N([Fl])([Fl]))C([Ts])=O 0.0 -Benzyl-TA-Succinamide@Any_N-term 0.0 0.0 C(13)H(13)N(1)O(5)S(1) 0.0 User-added 0 c1ccccc1CSCC(=O)ONC(=O)CCC(=O)O 0.0 -Benzyl@K 0.0 0.0 C(7)H(6) 0.0 User-added 0 c1ccccc1CNCCCC[C@H](N([Fl])([Fl]))C([Ts])=O 0.0 -Benzyl@Any_N-term 0.0 0.0 C(7)H(6) 0.0 User-added 0 c1ccccc1C 0.0 -Glc-TA@K 0.0 0.0 C(8)H(12)O(6)S(1) 0.0 User-added 0 [C@@H]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)SCC(=O)NCCCC[C@H](N([Fl])([Fl]))C([Ts])=O 0.0 -Glc-TA@Any_N-term 0.0 0.0 C(8)H(12)O(6)S(1) 0.0 User-added 0 C(=O)CS[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 0.0 -Glc-TA-Succinamide@K 0.0 0.0 C(12)H(17)N(1)O(9)S(1) 0.0 User-added 0 [C@@H]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)SCC(=O)ONC(=O)CCC(=O)NCCCC[C@H](N([Fl])([Fl]))C([Ts])=O 0.0 -Glc-TA-Succinamide@Any_N-term 0.0 0.0 C(12)H(17)N(1)O(9)S(1) 0.0 User-added 0 OC(=O)CCC(=O)NOC(=O)CS[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 0.0 -Gal-b14-Glc-TA@K 0.0 0.0 C(14)H(22)O(11)S(1) 0.0 User-added 0 [C@@H]1(O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)SCC(=O)NCCCC[C@H](N([Fl])([Fl]))C([Ts])=O 0.0 -Gal-b14-Glc-TA@Any_N-term 0.0 0.0 C(14)H(22)O(11)S(1) 0.0 User-added 0 C(=O)CS[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O 0.0 -Gal-b14-Glc-TA-Succinamide@K 0.0 0.0 C(18)H(27)N(1)O(14)S(1) 0.0 User-added 0 [C@@H]1(O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)SCC(=O)ONC(=O)CCC(=O)NCCCC[C@H](N([Fl])([Fl]))C([Ts])=O 0.0 -Gal-b14-Glc-TA-Succinamide@Any_N-term 0.0 0.0 C(18)H(27)N(1)O(14)S(1) 0.0 User-added 0 OC(=O)CCC(=O)NOC(=O)CS[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O 0.0 -Sia-a23-Gal-b14-Glc-TA@K 0.0 0.0 C(25)H(39)N(1)O(19)S(1) 0.0 User-added 0 [C@@H]1(O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C(=O)O)C[C@H](O)[C@@H](NC(=O)C)[C@H](O3)[C@H](O)[C@H](O)CO)[C@H]2O)[C@H](O)[C@H]1O)SCC(=O)NCCCC[C@H](N([Fl])([Fl]))C([Ts])=O 0.0 -Sia-a23-Gal-b14-Glc-TA@Any_N-term 0.0 0.0 C(25)H(39)N(1)O(19)S(1) 0.0 User-added 0 C(=O)CS[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C(=O)O)C[C@H](O)[C@@H](NC(=O)C)[C@H](O3)[C@H](O)[C@H](O)CO)[C@H]2O)[C@H](O)[C@H]1O 0.0 -Sia-a23-Gal-b14-Glc-TA-Succinamide@K 0.0 0.0 C(29)H(44)N(2)O(23)S(1) 0.0 User-added 0 [C@@H]1(O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C(=O)O)C[C@H](O)[C@@H](NC(=O)C)[C@H](O3)[C@H](O)[C@H](O)CO)[C@H]2O)[C@H](O)[C@H]1O)SCC(=O)ONC(=O)CCC(=O)NCCCC[C@H](N([Fl])([Fl]))C([Ts])=O 0.0 -Sia-a23-Gal-b14-Glc-TA-Succinamide@Any_N-term 0.0 0.0 C(29)H(44)N(2)O(23)S(1) 0.0 User-added 0 OC(=O)CCC(=O)NOC(=O)CS[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C(=O)O)C[C@H](O)[C@@H](NC(=O)C)[C@H](O3)[C@H](O)[C@H](O)CO)[C@H]2O)[C@H](O)[C@H]1O 0.0 -iTRAQ4plex116@Y 144.102063 144.1544 H(12)C(4)13C(3)N(1)15N(1)O(1) 0.0 Isotopic label 0 C[15N]1[13CH2]CN(CC1)[13CH2][13C](=O)Oc1ccc(C[C@@H](C(=O)[Ts])N([Fl])([Fl]))cc1 0.0 -iTRAQ4plex116@Any_N-term 144.102063 144.1544 H(12)C(4)13C(3)N(1)15N(1)O(1) 0.0 Isotopic label 0 [13C](=O)[13CH2][15N]1[13CH2]CN(CC1)C 0.0 -iTRAQ4plex116@K 144.102063 144.1544 H(12)C(4)13C(3)N(1)15N(1)O(1) 0.0 Isotopic label 0 [H]N(CCCC[C@H](N([Fl])([Fl]))C(=O)[Ts])[13C](=O)[13CH2][15N]1[13CH2]CN(C)CC1 0.0 -iTRAQ4plex116@C 144.102063 144.1544 H(12)C(4)13C(3)N(1)15N(1)O(1) 0.0 Isotopic label 0 C[15N]1[13CH2]CN(CC1)[13CH2][13C](=O)SC[C@@H](C(=O)[Ts])N([Fl])([Fl]) 0.0 -iTRAQ4plex117@Y 144.102063 144.1544 H(12)C(4)13C(3)N(1)15N(1)O(1) 0.0 Isotopic label 0 C[15N]1[13CH2][13CH2]N(CC1)[13CH2]C(=O)Oc1ccc(C[C@@H](C(=O)[Ts])N([Fl])([Fl]))cc1 0.0 -iTRAQ4plex117@Any_N-term 144.102063 144.1544 H(12)C(4)13C(3)N(1)15N(1)O(1) 0.0 Isotopic label 0 C(=O)[13CH2][15N]1[13CH2][13CH2]N(CC1)C 0.0 -iTRAQ4plex117@K 144.102063 144.1544 H(12)C(4)13C(3)N(1)15N(1)O(1) 0.0 Isotopic label 0 [H]N(CCCC[C@H](N([Fl])([Fl]))C(=O)[Ts])C(=O)[13CH2][15N]1[13CH2][13CH2]N(C)CC1 0.0 -iTRAQ4plex117@C 144.102063 144.1544 H(12)C(4)13C(3)N(1)15N(1)O(1) 0.0 Isotopic label 0 C[15N]1[13CH2][13CH2]N(CC1)[13CH2]C(=O)SC[C@@H](C(=O)[Ts])N([Fl])([Fl]) 0.0 -PSMtag@K 308.116092 308.3359 C(18)H(16)N(2)O(3) 0.0 Chemical derivative 0 COC1N=CC(C2C=C3C(CN(C(C)=O)C3=CC=2)CC(=O)NCCCC[C@H](N([Fl])([Fl]))C(=O)[Ts])=CC=1 0.0 -PSMtag@S 308.116092 308.3359 C(18)H(16)N(2)O(3) 0.0 Chemical derivative 0 COC1N=CC(C2C=C3C(CN(C(C)=O)C3=CC=2)CC(=O)OC[C@H](N([Fl])([Fl]))C(=O)[Ts])=CC=1 0.0 -PSMtag@T 308.116092 308.3359 C(18)H(16)N(2)O(3) 0.0 Chemical derivative 0 COC1N=CC(C2C=C3C(CN(C(C)=O)C3=CC=2)CC(=O)O[C@H](C)[C@@H](N([Fl])([Fl]))C(=O)[Ts])=CC=1 0.0 -PSMtag@Y 308.116092 308.3359 C(18)H(16)N(2)O(3) 0.0 Chemical derivative 0 COC1N=CC(C2C=C3C(CN(C(C)=O)C3=CC=2)CC(=O)Oc4ccc(C[C@@H](C(=O)[Ts])N([Fl])([Fl]))cc4)=CC=1 0.0 -PSMtag@Any_N-term 308.116092 308.3359 C(18)H(16)N(2)O(3) 0.0 Chemical derivative 0 COC1N=CC(C2C=C3C(CN(C(C)=O)C3=CC=2)CC(=O)[Lv])=CC=1 0.0 -Lactyl@K 72.021129 72.0627 H(4)C(3)O(2) 0.0 Post-translational 0 C[C@@H](O)C(=O)NCCCC[C@H](N([Fl])([Fl]))C(=O)[Ts] 0.0 -Lactyl@Any_N-term 72.021129 72.0627 H(4)C(3)O(2) 0.0 Post-translational 0 C[C@@H](O)C(=O)[Lv] 0.0 -Lactyl@Protein_N-term 72.021129 72.0627 H(4)C(3)O(2) 0.0 Post-translational 0 C[C@@H](O)C(=O)[Lv] 0.0 -YnLactyl@K 239.126991 239.2941 H(17)C(11)N(3)O(3) 0.0 Post-translational 0 OCCCCCCN1C=C(C[C@@H](O)C(=O)NCCCC[C@H](N([Fl])([Fl]))C(=O)[Ts])N=N1 0.0 -YnLactyl@Any_N-term 239.126991 239.2941 H(17)C(11)N(3)O(3) 0.0 Post-translational 0 OCCCCCCN1C=C(C[C@@H](O)C(=O)[Lv])N=N1 0.0 -YnLactyl@Protein_N-term 239.126991 239.2941 H(17)C(11)N(3)O(3) 0.0 Post-translational 0 OCCCCCCN1C=C(C[C@@H](O)C(=O)[Lv])N=N1 0.0 -AlkAA-DTB@C 0.0 0.0 C(29)H(48)N(10)O(6) 0.0 User-added 0 N([Fl])([Fl])[C@@]([H])(CSCCC(=O)NCCCCc%11cn(CCCC[C@@H](C(N)=O)NC(=O)CNC(=O)CNC(=O)CCCCC[C@H]%10NC(=O)N[C@@H]%10C)nn%11)C(=O)[Ts] 0.0 -AlkAA-DTB-heavy@C 0.0 0.0 13C(4)15N(2)C(25)H(48)N(8)O(6) 0.0 User-added 0 N([Fl])([Fl])[C@@]([H])(CSCCC(=O)NCCCCc%11cn(CCCC[C@@H](C(N)=O)N[13C](=O)[13CH2][15NH][13C](=O)[13CH2][15NH]C(=O)CCCCC[C@H]%10NC(=O)N[C@@H]%10C)nn%11)C(=O)[Ts] 0.0 -AlkPA-DTB@C 0.0 0.0 C(29)H(46)N(10)O(6) 0.0 User-added 0 N([Fl])([Fl])[C@@]([H])(CSC=CC(=O)NCCCCc%11cn(CCCC[C@@H](C(N)=O)NC(=O)CNC(=O)CNC(=O)CCCCC[C@H]%10NC(=O)N[C@@H]%10C)nn%11)C(=O)[Ts] 0.0 -AlkPA-DTB-heavy@C 0.0 0.0 13C(4)15N(2)C(25)H(46)N(8)O(6) 0.0 User-added 0 N([Fl])([Fl])[C@@]([H])(CSC=CC(=O)NCCCCc%11cn(CCCC[C@@H](C(N)=O)N[13C](=O)[13CH2][15NH][13C](=O)[13CH2][15NH]C(=O)CCCCC[C@H]%10NC(=O)N[C@@H]%10C)nn%11)C(=O)[Ts] 0.0 -AlkVS-DTB@C 0.0 0.0 C(29)H(49)N(9)O(8)S(1) 0.0 User-added 0 N([Fl])([Fl])[C@@]([H])(CSCCS(=O)(=O)CCOCCCc%11cn(CCCC[C@@H](C(N)=O)NC(=O)CNC(=O)CNC(=O)CCCCC[C@H]%10NC(=O)N[C@@H]%10C)nn%11)C(=O)[Ts] 0.0 -AlkVS-DTB-heavy@C 0.0 0.0 13C(4)15N(2)C(25)H(49)N(7)O(8)S(1) 0.0 User-added 0 N([Fl])([Fl])[C@@]([H])(CSCCS(=O)(=O)CCOCCCc%11cn(CCCC[C@@H](C(N)=O)N[13C](=O)[13CH2][15NH][13C](=O)[13CH2][15NH]C(=O)CCCCC[C@H]%10NC(=O)N[C@@H]%10C)nn%11)C(=O)[Ts] 0.0 -AlkVS-DTB@H 0.0 0.0 C(29)H(49)N(9)O(8)S(1) 0.0 User-added 0 N([Fl])([Fl])[C@@]([H])(CC1=CN(CCS(=O)(=O)CCOCCCc%11cn(CCCC[C@@H](C(N)=O)NC(=O)CNC(=O)CNC(=O)CCCCC[C@H]%10NC(=O)N[C@@H]%10C)nn%11)C=N1)C(=O)[Ts] 0.0 -AlkVS-DTB-heavy@H 0.0 0.0 13C(4)15N(2)C(25)H(49)N(7)O(8)S(1) 0.0 User-added 0 N([Fl])([Fl])[C@@]([H])(CC1=CN(CCS(=O)(=O)CCOCCCc%11cn(CCCC[C@@H](C(N)=O)N[13C](=O)[13CH2][15NH][13C](=O)[13CH2][15NH]C(=O)CCCCC[C@H]%10NC(=O)N[C@@H]%10C)nn%11)C=N1)C(=O)[Ts] 0.0 -AlkVS-DTB@K 0.0 0.0 C(29)H(49)N(9)O(8)S(1) 0.0 User-added 0 N([Fl])([Fl])[C@@]([H])(CCCCNCCS(=O)(=O)CCOCCCc%11cn(CCCC[C@@H](C(N)=O)NC(=O)CNC(=O)CNC(=O)CCCCC[C@H]%10NC(=O)N[C@@H]%10C)nn%11)C(=O)[Ts] 0.0 -AlkVS-DTB-heavy@K 0.0 0.0 13C(4)15N(2)C(25)H(49)N(7)O(8)S(1) 0.0 User-added 0 N([Fl])([Fl])[C@@]([H])(CCCCNCCS(=O)(=O)CCOCCCc%11cn(CCCC[C@@H](C(N)=O)N[13C](=O)[13CH2][15NH][13C](=O)[13CH2][15NH]C(=O)CCCCC[C@H]%10NC(=O)N[C@@H]%10C)nn%11)C(=O)[Ts] 0.0 -AlkVS-DTB@Any_N-term 0.0 0.0 C(29)H(49)N(9)O(8)S(1) 0.0 User-added 0 [Lv]CCS(=O)(=O)CCOCCCc%11cn(CCCC[C@@H](C(N)=O)NC(=O)CNC(=O)CNC(=O)CCCCC[C@H]%10NC(=O)N[C@@H]%10C)nn%11 0.0 -AlkVS-DTB-heavy@Any_N-term 0.0 0.0 13C(4)15N(2)C(25)H(49)N(7)O(8)S(1) 0.0 User-added 0 [Lv]CCS(=O)(=O)CCOCCCc%11cn(CCCC[C@@H](C(N)=O)N[13C](=O)[13CH2][15NH][13C](=O)[13CH2][15NH]C(=O)CCCCC[C@H]%10NC(=O)N[C@@H]%10C)nn%11 0.0 -AlkVSA-DTB@C 0.0 0.0 C(28)H(48)N(10)O(7)S(1) 0.0 User-added 0 N([Fl])([Fl])[C@@]([H])(CSCCS(=O)(=O)NCCCCc%11cn(CCCC[C@@H](C(N)=O)NC(=O)CNC(=O)CNC(=O)CCCCC[C@H]%10NC(=O)N[C@@H]%10C)nn%11)C(=O)[Ts] 0.0 -AlkVSA-DTB-heavy@C 0.0 0.0 13C(4)15N(2)C(24)H(48)N(8)O(7)S(1) 0.0 User-added 0 N([Fl])([Fl])[C@@]([H])(CSCCS(=O)(=O)NCCCCc%11cn(CCCC[C@@H](C(N)=O)N[13C](=O)[13CH2][15NH][13C](=O)[13CH2][15NH]C(=O)CCCCC[C@H]%10NC(=O)N[C@@H]%10C)nn%11)C(=O)[Ts] 0.0 -AlkVSA-DTB@K 0.0 0.0 C(28)H(48)N(10)O(7)S(1) 0.0 User-added 0 N([Fl])([Fl])[C@@]([H])(CCCCNCCS(=O)(=O)NCCCCc%11cn(CCCC[C@@H](C(N)=O)NC(=O)CNC(=O)CNC(=O)CCCCC[C@H]%10NC(=O)N[C@@H]%10C)nn%11)C(=O)[Ts] 0.0 -AlkVSA-DTB-heavy@K 0.0 0.0 13C(4)15N(2)C(24)H(48)N(8)O(7)S(1) 0.0 User-added 0 N([Fl])([Fl])[C@@]([H])(CCCCNCCS(=O)(=O)NCCCCc%11cn(CCCC[C@@H](C(N)=O)N[13C](=O)[13CH2][15NH][13C](=O)[13CH2][15NH]C(=O)CCCCC[C@H]%10NC(=O)N[C@@H]%10C)nn%11)C(=O)[Ts] 0.0 -AlkVSA-DTB@Any_N-term 0.0 0.0 C(28)H(48)N(10)O(7)S(1) 0.0 User-added 0 [Lv]CCS(=O)(=O)NCCCCc%11cn(CCCC[C@@H](C(N)=O)NC(=O)CNC(=O)CNC(=O)CCCCC[C@H]%10NC(=O)N[C@@H]%10C)nn%11 0.0 -AlkVSA-DTB-heavy@Any_N-term 0.0 0.0 13C(4)15N(2)C(24)H(48)N(8)O(7)S(1) 0.0 User-added 0 [Lv]CCS(=O)(=O)NCCCCc%11cn(CCCC[C@@H](C(N)=O)N[13C](=O)[13CH2][15NH][13C](=O)[13CH2][15NH]C(=O)CCCCC[C@H]%10NC(=O)N[C@@H]%10C)nn%11 0.0 -ArAA-DTB@C 0.0 0.0 C(31)H(44)N(10)O(6) 0.0 User-added 0 N([Fl])([Fl])[C@@]([H])(CSCCC(=O)Nc%12ccc(c%11cn(CCCC[C@@H](C(N)=O)NC(=O)CNC(=O)CNC(=O)CCCCC[C@H]%10NC(=O)N[C@@H]%10C)nn%11)cc%12)C(=O)[Ts] 0.0 -ArAA-DTB-heavy@C 0.0 0.0 13C(4)15N(2)C(27)H(44)N(8)O(6) 0.0 User-added 0 N([Fl])([Fl])[C@@]([H])(CSCCC(=O)Nc%12ccc(c%11cn(CCCC[C@@H](C(N)=O)N[13C](=O)[13CH2][15NH][13C](=O)[13CH2][15NH]C(=O)CCCCC[C@H]%10NC(=O)N[C@@H]%10C)nn%11)cc%12)C(=O)[Ts] 0.0 -ArAA-DTB@Any_N-term 0.0 0.0 C(31)H(44)N(10)O(6) 0.0 User-added 0 [Lv]CCC(=O)Nc%12ccc(c%11cn(CCCC[C@@H](C(N)=O)NC(=O)CNC(=O)CNC(=O)CCCCC[C@H]%10NC(=O)N[C@@H]%10C)nn%11)cc%12 0.0 -ArAA-DTB-heavy@Any_N-term 0.0 0.0 13C(4)15N(2)C(27)H(44)N(8)O(6) 0.0 User-added 0 [Lv]CCC(=O)Nc%12ccc(c%11cn(CCCC[C@@H](C(N)=O)N[13C](=O)[13CH2][15NH][13C](=O)[13CH2][15NH]C(=O)CCCCC[C@H]%10NC(=O)N[C@@H]%10C)nn%11)cc%12 0.0 -ArPA-DTB@C 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NCC(=O)c%12ccc(OCc%11cn(CCCC[C@@H](C(N)=O)NC(=O)CNC(=O)CNC(=O)CCCCC[C@H]%10NC(=O)N[C@@H]%10C)nn%11)cc%12 0.0 -Az-DTB-heavy@Any_C-term 0.0 0.0 13C(4)15N(2)C(27)H(44)N(8)O(6) 0.0 User-added 0 NCC(=O)c%12ccc(OCc%11cn(CCCC[C@@H](C(N)=O)N[13C](=O)[13CH2][15NH][13C](=O)[13CH2][15NH]C(=O)CCCCC[C@H]%10NC(=O)N[C@@H]%10C)nn%11)cc%12 0.0 -BMK-DTB@C 0.0 0.0 C(27)H(43)N(9)O(6) 0.0 User-added 0 N([Fl])([Fl])[C@@]([H])(CSCC(=O)CCCc%11cn(CCCC[C@@H](C(N)=O)NC(=O)CNC(=O)CNC(=O)CCCCC[C@H]%10NC(=O)N[C@@H]%10C)nn%11)C(=O)[Ts] 0.0 -BMK-DTB-heavy@C 0.0 0.0 13C(4)15N(2)C(23)H(43)N(7)O(6) 0.0 User-added 0 N([Fl])([Fl])[C@@]([H])(CSCC(=O)CCCc%11cn(CCCC[C@@H](C(N)=O)N[13C](=O)[13CH2][15NH][13C](=O)[13CH2][15NH]C(=O)CCCCC[C@H]%10NC(=O)N[C@@H]%10C)nn%11)C(=O)[Ts] 0.0 -BrBT-DTB@C 0.0 0.0 C(31)H(41)N(11)O(6)S(1) 0.0 User-added 0 N([Fl])([Fl])[C@@]([H])(CSC%12=NC%13=CC=C(C(=O)NCc%11cn(CCCC[C@@H](C(N)=O)NC(=O)CNC(=O)CNC(=O)CCCCC[C@H]%10NC(=O)N[C@@H]%10C)nn%11)C=C%13S%12)C(=O)[Ts] 0.0 -BrBT-DTB-heavy@C 0.0 0.0 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N([Fl])([Fl])[C@@]([H])(CSCC(=O)NCCCCc%11cn(CCCC[C@@H](C(N)=O)N[13C](=O)[13CH2][15NH][13C](=O)[13CH2][15NH]C(=O)CCCCC[C@H]%10NC(=O)N[C@@H]%10C)nn%11)C(=O)[Ts] 0.0 -CP-DTB@H 0.0 0.0 C(27)H(44)N(10)O(7) 0.0 User-added 0 N([Fl])([Fl])[C@@]([H])(CC1=CN(N(C)C(=O)OCCCc%11cn(CCCC[C@@H](C(N)=O)NC(=O)CNC(=O)CNC(=O)CCCCC[C@H]%10NC(=O)N[C@@H]%10C)nn%11)C=N1)C(=O)[Ts] 0.0 -CP-DTB-heavy@H 0.0 0.0 13C(4)15N(2)C(23)H(44)N(8)O(7) 0.0 User-added 0 N([Fl])([Fl])[C@@]([H])(CC1=CN(N(C)C(=O)OCCCc%11cn(CCCC[C@@H](C(N)=O)N[13C](=O)[13CH2][15NH][13C](=O)[13CH2][15NH]C(=O)CCCCC[C@H]%10NC(=O)N[C@@H]%10C)nn%11)C=N1)C(=O)[Ts] 0.0 -CP-DTB@W 0.0 0.0 C(27)H(44)N(10)O(7) 0.0 User-added 0 N([Fl])([Fl])[C@@]([H])(CC(=C(N(C)C(=O)OCCCc%11cn(CCCC[C@@H](C(N)=O)NC(=O)CNC(=O)CNC(=O)CCCCC[C@H]%10NC(=O)N[C@@H]%10C)nn%11)N2)C1=C2C=CC=C1)C(=O)[Ts] 0.0 -CP-DTB-heavy@W 0.0 0.0 13C(4)15N(2)C(23)H(44)N(8)O(7) 0.0 User-added 0 N([Fl])([Fl])[C@@]([H])(CC(=C(N(C)C(=O)OCCCc%11cn(CCCC[C@@H](C(N)=O)N[13C](=O)[13CH2][15NH][13C](=O)[13CH2][15NH]C(=O)CCCCC[C@H]%10NC(=O)N[C@@H]%10C)nn%11)N2)C1=C2C=CC=C1)C(=O)[Ts] 0.0 -EBA-DTB@K 0.0 0.0 C(32)H(41)N(9)O(6) 0.0 User-added 0 N([Fl])([Fl])[C@@]([H])(CCCC[n+]%12ccc%13ccc(OCc%11cn(CCCC[C@@H](C(N)=O)NC(=O)CNC(=O)CNC(=O)CCCCC[C@H]%10NC(=O)N[C@@H]%10C)nn%11)cc%13c%12)C(=O)[Ts] 0.0 -EBA-DTB-heavy@K 0.0 0.0 13C(4)15N(2)C(28)H(41)N(7)O(6) 0.0 User-added 0 N([Fl])([Fl])[C@@]([H])(CCCC[n+]%12ccc%13ccc(OCc%11cn(CCCC[C@@H](C(N)=O)N[13C](=O)[13CH2][15NH][13C](=O)[13CH2][15NH]C(=O)CCCCC[C@H]%10NC(=O)N[C@@H]%10C)nn%11)cc%13c%12)C(=O)[Ts] 0.0 +Pro->(2S,4R)-4-fluoroproline@P 0.0 0.0 F(1)H(-1) 0.0 User-added 0 [NH:1]1C[C@H](F)C[C@H]1C(=O)[OH:2] 0.0 +Pro->(2S,4S)-4fluoroproline@P 0.0 0.0 F(1)H(-1) 0.0 User-added 0 [NH:1]1C[C@@H](F)C[C@H]1C(=O)[OH:2] 0.0 +Pro->(2S)-1,3-thiazolidine-2-carboxylic_acid@P 0.0 0.0 C(-1)H(-2)S(1) 0.0 User-added 0 [NH:1]1CCS[C@H]1C(=O)[OH:2] 0.0 +Pro->(4R)-1,3-Thiazolidine-4-carboxylic_acid@P 0.0 0.0 C(-1)H(-2)S(1) 0.0 User-added 0 [NH:1]1CSC[C@H]1C(=O)[OH:2] 0.0 +Pro->(2S,4R)-4-hydroxyproline@P 0.0 0.0 O(1) 0.0 User-added 0 [NH:1]1C[C@H](O)C[C@H]1C(=O)[OH:2] 0.0 +Pro->(DL)-pipecolic_acid@P 0.0 0.0 C(1)H(2) 0.0 User-added 0 [NH:1]1CCCCC1C(=O)[OH:2] 0.0 +Pro->3,4-Dehydro-L-proline@P 0.0 0.0 H(-2) 0.0 User-added 0 [NH:1]1CC=CC1C(=O)[OH:2] 0.0 +Pro->(1S,3S,5S)-2-Azabicyclo[3.1.0]hexane-3-carboxylic_acid@P 0.0 0.0 C(1) 0.0 User-added 0 [NH:1]1[C@H](C(=O)[OH:2])C[C@@H]2C[C@@H]21 0.0 +Pro->(1R,3S,5R)-2-Azabicyclo[3.1.0]hexane-3-carboxylic_acid@P 0.0 0.0 C(1) 0.0 User-added 0 [NH:1]1[C@@H]2C[C@@H]2C[C@H]1C(=O)[OH:2] 0.0 +Pro->(2S,3aS,7aS)-Octahydro-1H-indole-2-carboxylic_acid@P 0.0 0.0 C(4)H(6) 0.0 User-added 0 [NH:1]1[C@H](C(=O)[OH:2])C[C@@H]2CCCC[C@@H]21 0.0 +Pro->(DL)-5-trifluoromethylproline@P 0.0 0.0 C(1)F(3)H(-1) 0.0 User-added 0 [NH:1]1C(C(=O)[OH:2])CCC1C(F)(F)F 0.0 +mTRAQ@Protein_N-term 0.0 0.0 C(7)H(12)N(2)O(1) 0.0 User-added 0 [NH2:1]C(=O)CN1CCN(C)CC1 0.0 +mTRAQ:13C(3)15N(1)@Protein_N-term 0.0 0.0 13C(3)15N(1)C(4)H(12)N(1)O(1) 0.0 User-added 0 [NH2:1]C(=O)[13CH2][15N]1CCN(C)[13CH2][13CH2]1 0.0 +mTRAQ:13C(6)15N(2)@Protein_N-term 0.0 0.0 13C(6)15N(2)C(1)H(12)O(1) 0.0 User-added 0 [NH2:1]C(=O)[13CH2][15N]1[13CH2][13CH2][15N]([13CH3])[13CH2][13CH2]1 0.0 +Biotin@Protein_N-term 0.0 0.0 C(10)H(14)N(2)O(2)S(1) 0.0 User-added 0 [NH2:1]C(=O)CCCCC1SCC2NC(=O)NC21 0.0 +Carbamidomethyl@Protein_N-term 0.0 0.0 C(2)H(3)N(1)O(1) 0.0 User-added 0 [NH2:1]C(=O)NC 0.0 +Propionamide@Protein_N-term 0.0 0.0 C(3)H(5)N(1)O(1) 0.0 User-added 0 [NH2:1]CCC(N)=O 0.0 +Pyridylacetyl@Protein_N-term 0.0 0.0 C(7)H(5)N(1)O(1) 0.0 User-added 0 [NH2:1]C(=O)Cc1ccccn1 0.0 +Methyl@Protein_C-term 0.0 0.0 C(1)H(2) 0.0 User-added 0 [OH:2]C 0.0 +Ethyl@Protein_C-term 0.0 0.0 C(2)H(4) 0.0 User-added 0 [OH:2]CC 0.0 +Cation:Na@Protein_C-term 0.0 0.0 H(-1)Na(1) 0.0 User-added 0 [OH:2][Na] 0.0 +Cation:K@Protein_C-term 0.0 0.0 H(-1)K(1) 0.0 User-added 0 [OH:2][K] 0.0 +Cation:Cu[I]@Protein_C-term 0.0 0.0 Cu(1)H(-1) 0.0 User-added 0 [OH:2][Cu] 0.0 +Cation:Li@Protein_C-term 0.0 0.0 H(-1)Li(1) 0.0 User-added 0 [OH:2][Li] 0.0 +SATA@K 0.0 0.0 C(4)H(4)O(2)S(1) 0.0 User-added 0 [NH2:1][C@@H](CCCCNC(=O)CSC(C)=O)C(=O)[OH:2] 0.0 +SATP@K 0.0 0.0 C(5)H(6)O(2)S(1) 0.0 User-added 0 [NH2:1][C@@H](CCCCNC(=O)CCSC(C)=O)C(=O)[OH:2] 0.0 +Succinamide@K 0.0 0.0 C(4)H(5)N(1)O(3) 0.0 User-added 0 [NH2:1][C@@H](CCCCNC(=O)CCC(=O)NO)C(=O)[OH:2] 0.0 +SATA@Any_N-term 0.0 0.0 C(4)H(4)O(2)S(1) 0.0 User-added 0 [NH2:1]C(=O)CSC(C)=O 0.0 +SATP@Any_N-term 0.0 0.0 C(5)H(6)O(2)S(1) 0.0 User-added 0 [NH2:1]C(=O)CCSC(C)=O 0.0 +Succinamide@Any_N-term 0.0 0.0 C(4)H(5)N(1)O(3) 0.0 User-added 0 [NH2:1]C(=O)CCC(=O)NO 0.0 +SATA-Succinamide@K 0.0 0.0 C(8)H(9)N(1)O(6)S(1) 0.0 User-added 0 [NH2:1][C@@H](CCCCNC(=O)CCC(=O)NOC(=O)CSC(C)=O)C(=O)[OH:2] 0.0 +SATA-Succinamide@Any_N-term 0.0 0.0 C(8)H(9)N(1)O(6)S(1) 0.0 User-added 0 [NH2:1]CC(=O)SCC(=O)ONC(=O)CCC(=O)O 0.0 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[NH2:1][C@@H](CCCCNC(=O)CS[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)[OH:2] 0.0 +Glc-TA@Any_N-term 0.0 0.0 C(8)H(12)O(6)S(1) 0.0 User-added 0 [NH2:1]C(=O)CS[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 0.0 +Glc-TA-Succinamide@K 0.0 0.0 C(12)H(17)N(1)O(9)S(1) 0.0 User-added 0 [NH2:1][C@@H](CCCCNC(=O)CCC(=O)NOC(=O)CS[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)[OH:2] 0.0 +Glc-TA-Succinamide@Any_N-term 0.0 0.0 C(12)H(17)N(1)O(9)S(1) 0.0 User-added 0 [NH2:1]OC(=O)CCC(=O)NOC(=O)CS[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 0.0 +Gal-b14-Glc-TA@K 0.0 0.0 C(14)H(22)O(11)S(1) 0.0 User-added 0 [NH2:1][C@@H](CCCCNC(=O)CS[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)C(=O)[OH:2] 0.0 +Gal-b14-Glc-TA@Any_N-term 0.0 0.0 C(14)H(22)O(11)S(1) 0.0 User-added 0 [NH2:1]C(=O)CS[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O 0.0 +Gal-b14-Glc-TA-Succinamide@K 0.0 0.0 C(18)H(27)N(1)O(14)S(1) 0.0 User-added 0 [NH2:1][C@@H](CCCCNC(=O)CCC(=O)NOC(=O)CS[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)C(=O)[OH:2] 0.0 +Gal-b14-Glc-TA-Succinamide@Any_N-term 0.0 0.0 C(18)H(27)N(1)O(14)S(1) 0.0 User-added 0 [NH2:1]OC(=O)CCC(=O)NOC(=O)CS[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O 0.0 +Sia-a23-Gal-b14-Glc-TA@K 0.0 0.0 C(25)H(39)N(1)O(19)S(1) 0.0 User-added 0 [NH2:1][C@@H](CCCCNC(=O)CS[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@@H]([C@H](O)[C@H](O)CO)O3)[C@H]2O)[C@H](O)[C@H]1O)C(=O)[OH:2] 0.0 +Sia-a23-Gal-b14-Glc-TA@Any_N-term 0.0 0.0 C(25)H(39)N(1)O(19)S(1) 0.0 User-added 0 [NH2:1]C(=O)CS[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@@H]([C@H](O)[C@H](O)CO)O3)[C@H]2O)[C@H](O)[C@H]1O 0.0 +Sia-a23-Gal-b14-Glc-TA-Succinamide@K 0.0 0.0 C(29)H(44)N(2)O(23)S(1) 0.0 User-added 0 [NH2:1][C@@H](CCCCNC(=O)CCC(=O)NOC(=O)CS[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@@H]([C@H](O)[C@H](O)CO)O3)[C@H]2O)[C@H](O)[C@H]1O)C(=O)[OH:2] 0.0 +Sia-a23-Gal-b14-Glc-TA-Succinamide@Any_N-term 0.0 0.0 C(29)H(44)N(2)O(23)S(1) 0.0 User-added 0 [NH2:1]OC(=O)CCC(=O)NOC(=O)CS[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@@H]([C@H](O)[C@H](O)CO)O3)[C@H]2O)[C@H](O)[C@H]1O 0.0 +iTRAQ4plex116@Y 144.102063 144.1544 H(12)C(4)13C(3)N(1)15N(1)O(1) 0.0 Isotopic label 0 [NH2:1][C@@H](Cc1ccc(O[13C](=O)[13CH2]N2CC[15N](C)[13CH2]C2)cc1)C(=O)[OH:2] 0.0 +iTRAQ4plex116@Any_N-term 144.102063 144.1544 H(12)C(4)13C(3)N(1)15N(1)O(1) 0.0 Isotopic label 0 [NH2:1][13C](=O)[13CH2][15N]1CCN(C)C[13CH2]1 0.0 +iTRAQ4plex116@K 144.102063 144.1544 H(12)C(4)13C(3)N(1)15N(1)O(1) 0.0 Isotopic label 0 [NH2:1][C@@H](CCCCN[13C](=O)[13CH2][15N]1CCN(C)C[13CH2]1)C(=O)[OH:2] 0.0 +iTRAQ4plex116@C 144.102063 144.1544 H(12)C(4)13C(3)N(1)15N(1)O(1) 0.0 Isotopic label 0 [NH2:1][C@@H](CS[13C](=O)[13CH2]N1CC[15N](C)[13CH2]C1)C(=O)[OH:2] 0.0 +iTRAQ4plex117@Y 144.102063 144.1544 H(12)C(4)13C(3)N(1)15N(1)O(1) 0.0 Isotopic label 0 [NH2:1][C@@H](Cc1ccc(OC(=O)[13CH2]N2CC[15N](C)[13CH2][13CH2]2)cc1)C(=O)[OH:2] 0.0 +iTRAQ4plex117@Any_N-term 144.102063 144.1544 H(12)C(4)13C(3)N(1)15N(1)O(1) 0.0 Isotopic label 0 [NH2:1]C(=O)[13CH2][15N]1CCN(C)[13CH2][13CH2]1 0.0 +iTRAQ4plex117@K 144.102063 144.1544 H(12)C(4)13C(3)N(1)15N(1)O(1) 0.0 Isotopic label 0 [NH2:1][C@@H](CCCCNC(=O)[13CH2][15N]1CCN(C)[13CH2][13CH2]1)C(=O)[OH:2] 0.0 +iTRAQ4plex117@C 144.102063 144.1544 H(12)C(4)13C(3)N(1)15N(1)O(1) 0.0 Isotopic label 0 [NH2:1][C@@H](CSC(=O)[13CH2]N1CC[15N](C)[13CH2][13CH2]1)C(=O)[OH:2] 0.0 +PSMtag@K 308.116092 308.3359 C(18)H(16)N(2)O(3) 0.0 Chemical derivative 0 [NH2:1][C@@H](CCCCNC(=O)CC1CN(C(C)=O)c2ccc(-c3ccc(OC)nc3)cc21)C(=O)[OH:2] 0.0 +PSMtag@S 308.116092 308.3359 C(18)H(16)N(2)O(3) 0.0 Chemical derivative 0 [NH2:1][C@@H](COC(=O)CC1CN(C(C)=O)c2ccc(-c3ccc(OC)nc3)cc21)C(=O)[OH:2] 0.0 +PSMtag@T 308.116092 308.3359 C(18)H(16)N(2)O(3) 0.0 Chemical derivative 0 [NH2:1][C@@H](C(=O)[OH:2])[C@@H](C)OC(=O)CC1CN(C(C)=O)c2ccc(-c3ccc(OC)nc3)cc21 0.0 +PSMtag@Y 308.116092 308.3359 C(18)H(16)N(2)O(3) 0.0 Chemical derivative 0 [NH2:1][C@@H](Cc1ccc(OC(=O)CC2CN(C(C)=O)c3ccc(-c4ccc(OC)nc4)cc32)cc1)C(=O)[OH:2] 0.0 +PSMtag@Any_N-term 308.116092 308.3359 C(18)H(16)N(2)O(3) 0.0 Chemical derivative 0 [NH2:1]C(=O)CC1CN(C(C)=O)c2ccc(-c3ccc(OC)nc3)cc21 0.0 +Lactyl@K 72.021129 72.0627 H(4)C(3)O(2) 0.0 Post-translational 0 [NH2:1][C@@H](CCCCNC(=O)[C@@H](C)O)C(=O)[OH:2] 0.0 +Lactyl@Any_N-term 72.021129 72.0627 H(4)C(3)O(2) 0.0 Post-translational 0 [NH2:1]C(=O)[C@@H](C)O 0.0 +Lactyl@Protein_N-term 72.021129 72.0627 H(4)C(3)O(2) 0.0 Post-translational 0 [NH2:1]C(=O)[C@@H](C)O 0.0 +YnLactyl@K 239.126991 239.2941 H(17)C(11)N(3)O(3) 0.0 Post-translational 0 [NH2:1][C@@H](CCCCNC(=O)[C@H](O)Cc1cn(CCCCCCO)nn1)C(=O)[OH:2] 0.0 +YnLactyl@Any_N-term 239.126991 239.2941 H(17)C(11)N(3)O(3) 0.0 Post-translational 0 [NH2:1]C(=O)[C@H](O)Cc1cn(CCCCCCO)nn1 0.0 +YnLactyl@Protein_N-term 239.126991 239.2941 H(17)C(11)N(3)O(3) 0.0 Post-translational 0 [NH2:1]C(=O)[C@H](O)Cc1cn(CCCCCCO)nn1 0.0 +AlkAA-DTB@C 0.0 0.0 C(29)H(48)N(10)O(6) 0.0 User-added 0 [NH2:1][C@@H](CSCCC(=O)NCCCCc1cn(CCCC[C@H](NC(=O)CNC(=O)CNC(=O)CCCCC[C@H]2NC(=O)N[C@@H]2C)C(N)=O)nn1)C(=O)[OH:2] 0.0 +AlkAA-DTB-heavy@C 0.0 0.0 13C(4)15N(2)C(25)H(48)N(8)O(6) 0.0 User-added 0 [NH2:1][C@@H](CSCCC(=O)NCCCCc1cn(CCCC[C@H](N[13C](=O)[13CH2][15NH][13C](=O)[13CH2][15NH]C(=O)CCCCC[C@H]2NC(=O)N[C@@H]2C)C(N)=O)nn1)C(=O)[OH:2] 0.0 +AlkPA-DTB@C 0.0 0.0 C(29)H(46)N(10)O(6) 0.0 User-added 0 [NH2:1][C@@H](CSC=CC(=O)NCCCCc1cn(CCCC[C@H](NC(=O)CNC(=O)CNC(=O)CCCCC[C@H]2NC(=O)N[C@@H]2C)C(N)=O)nn1)C(=O)[OH:2] 0.0 +AlkPA-DTB-heavy@C 0.0 0.0 13C(4)15N(2)C(25)H(46)N(8)O(6) 0.0 User-added 0 [NH2:1][C@@H](CSC=CC(=O)NCCCCc1cn(CCCC[C@H](N[13C](=O)[13CH2][15NH][13C](=O)[13CH2][15NH]C(=O)CCCCC[C@H]2NC(=O)N[C@@H]2C)C(N)=O)nn1)C(=O)[OH:2] 0.0 +AlkVS-DTB@C 0.0 0.0 C(29)H(49)N(9)O(8)S(1) 0.0 User-added 0 [NH2:1][C@@H](CSCCS(=O)(=O)CCOCCCc1cn(CCCC[C@H](NC(=O)CNC(=O)CNC(=O)CCCCC[C@H]2NC(=O)N[C@@H]2C)C(N)=O)nn1)C(=O)[OH:2] 0.0 +AlkVS-DTB-heavy@C 0.0 0.0 13C(4)15N(2)C(25)H(49)N(7)O(8)S(1) 0.0 User-added 0 [NH2:1][C@@H](CSCCS(=O)(=O)CCOCCCc1cn(CCCC[C@H](N[13C](=O)[13CH2][15NH][13C](=O)[13CH2][15NH]C(=O)CCCCC[C@H]2NC(=O)N[C@@H]2C)C(N)=O)nn1)C(=O)[OH:2] 0.0 +AlkVS-DTB@H 0.0 0.0 C(29)H(49)N(9)O(8)S(1) 0.0 User-added 0 [NH2:1][C@@H](Cc1cn(CCS(=O)(=O)CCOCCCc2cn(CCCC[C@H](NC(=O)CNC(=O)CNC(=O)CCCCC[C@H]3NC(=O)N[C@@H]3C)C(N)=O)nn2)cn1)C(=O)[OH:2] 0.0 +AlkVS-DTB-heavy@H 0.0 0.0 13C(4)15N(2)C(25)H(49)N(7)O(8)S(1) 0.0 User-added 0 [NH2:1][C@@H](Cc1cn(CCS(=O)(=O)CCOCCCc2cn(CCCC[C@H](N[13C](=O)[13CH2][15NH][13C](=O)[13CH2][15NH]C(=O)CCCCC[C@H]3NC(=O)N[C@@H]3C)C(N)=O)nn2)cn1)C(=O)[OH:2] 0.0 +AlkVS-DTB@K 0.0 0.0 C(29)H(49)N(9)O(8)S(1) 0.0 User-added 0 [NH2:1][C@@H](CCCCNCCS(=O)(=O)CCOCCCc1cn(CCCC[C@H](NC(=O)CNC(=O)CNC(=O)CCCCC[C@H]2NC(=O)N[C@@H]2C)C(N)=O)nn1)C(=O)[OH:2] 0.0 +AlkVS-DTB-heavy@K 0.0 0.0 13C(4)15N(2)C(25)H(49)N(7)O(8)S(1) 0.0 User-added 0 [NH2:1][C@@H](CCCCNCCS(=O)(=O)CCOCCCc1cn(CCCC[C@H](N[13C](=O)[13CH2][15NH][13C](=O)[13CH2][15NH]C(=O)CCCCC[C@H]2NC(=O)N[C@@H]2C)C(N)=O)nn1)C(=O)[OH:2] 0.0 +AlkVS-DTB@Any_N-term 0.0 0.0 C(29)H(49)N(9)O(8)S(1) 0.0 User-added 0 [NH2:1]CCS(=O)(=O)CCOCCCc1cn(CCCC[C@H](NC(=O)CNC(=O)CNC(=O)CCCCC[C@H]2NC(=O)N[C@@H]2C)C(N)=O)nn1 0.0 +AlkVS-DTB-heavy@Any_N-term 0.0 0.0 13C(4)15N(2)C(25)H(49)N(7)O(8)S(1) 0.0 User-added 0 [NH2:1]CCS(=O)(=O)CCOCCCc1cn(CCCC[C@H](N[13C](=O)[13CH2][15NH][13C](=O)[13CH2][15NH]C(=O)CCCCC[C@H]2NC(=O)N[C@@H]2C)C(N)=O)nn1 0.0 +AlkVSA-DTB@C 0.0 0.0 C(28)H(48)N(10)O(7)S(1) 0.0 User-added 0 [NH2:1][C@@H](CSCCS(=O)(=O)NCCCCc1cn(CCCC[C@H](NC(=O)CNC(=O)CNC(=O)CCCCC[C@H]2NC(=O)N[C@@H]2C)C(N)=O)nn1)C(=O)[OH:2] 0.0 +AlkVSA-DTB-heavy@C 0.0 0.0 13C(4)15N(2)C(24)H(48)N(8)O(7)S(1) 0.0 User-added 0 [NH2:1][C@@H](CSCCS(=O)(=O)NCCCCc1cn(CCCC[C@H](N[13C](=O)[13CH2][15NH][13C](=O)[13CH2][15NH]C(=O)CCCCC[C@H]2NC(=O)N[C@@H]2C)C(N)=O)nn1)C(=O)[OH:2] 0.0 +AlkVSA-DTB@K 0.0 0.0 C(28)H(48)N(10)O(7)S(1) 0.0 User-added 0 [NH2:1][C@@H](CCCCNCCS(=O)(=O)NCCCCc1cn(CCCC[C@H](NC(=O)CNC(=O)CNC(=O)CCCCC[C@H]2NC(=O)N[C@@H]2C)C(N)=O)nn1)C(=O)[OH:2] 0.0 +AlkVSA-DTB-heavy@K 0.0 0.0 13C(4)15N(2)C(24)H(48)N(8)O(7)S(1) 0.0 User-added 0 [NH2:1][C@@H](CCCCNCCS(=O)(=O)NCCCCc1cn(CCCC[C@H](N[13C](=O)[13CH2][15NH][13C](=O)[13CH2][15NH]C(=O)CCCCC[C@H]2NC(=O)N[C@@H]2C)C(N)=O)nn1)C(=O)[OH:2] 0.0 +AlkVSA-DTB@Any_N-term 0.0 0.0 C(28)H(48)N(10)O(7)S(1) 0.0 User-added 0 [NH2:1]CCS(=O)(=O)NCCCCc1cn(CCCC[C@H](NC(=O)CNC(=O)CNC(=O)CCCCC[C@H]2NC(=O)N[C@@H]2C)C(N)=O)nn1 0.0 +AlkVSA-DTB-heavy@Any_N-term 0.0 0.0 13C(4)15N(2)C(24)H(48)N(8)O(7)S(1) 0.0 User-added 0 [NH2:1]CCS(=O)(=O)NCCCCc1cn(CCCC[C@H](N[13C](=O)[13CH2][15NH][13C](=O)[13CH2][15NH]C(=O)CCCCC[C@H]2NC(=O)N[C@@H]2C)C(N)=O)nn1 0.0 +ArAA-DTB@C 0.0 0.0 C(31)H(44)N(10)O(6) 0.0 User-added 0 [NH2:1][C@@H](CSCCC(=O)Nc1ccc(-c2cn(CCCC[C@H](NC(=O)CNC(=O)CNC(=O)CCCCC[C@H]3NC(=O)N[C@@H]3C)C(N)=O)nn2)cc1)C(=O)[OH:2] 0.0 +ArAA-DTB-heavy@C 0.0 0.0 13C(4)15N(2)C(27)H(44)N(8)O(6) 0.0 User-added 0 [NH2:1][C@@H](CSCCC(=O)Nc1ccc(-c2cn(CCCC[C@H](N[13C](=O)[13CH2][15NH][13C](=O)[13CH2][15NH]C(=O)CCCCC[C@H]3NC(=O)N[C@@H]3C)C(N)=O)nn2)cc1)C(=O)[OH:2] 0.0 +ArAA-DTB@Any_N-term 0.0 0.0 C(31)H(44)N(10)O(6) 0.0 User-added 0 [NH2:1]CCC(=O)Nc1ccc(-c2cn(CCCC[C@H](NC(=O)CNC(=O)CNC(=O)CCCCC[C@H]3NC(=O)N[C@@H]3C)C(N)=O)nn2)cc1 0.0 +ArAA-DTB-heavy@Any_N-term 0.0 0.0 13C(4)15N(2)C(27)H(44)N(8)O(6) 0.0 User-added 0 [NH2:1]CCC(=O)Nc1ccc(-c2cn(CCCC[C@H](N[13C](=O)[13CH2][15NH][13C](=O)[13CH2][15NH]C(=O)CCCCC[C@H]3NC(=O)N[C@@H]3C)C(N)=O)nn2)cc1 0.0 +ArPA-DTB@C 0.0 0.0 C(31)H(42)N(10)O(6) 0.0 User-added 0 [NH2:1][C@@H](CSC=CC(=O)Nc1ccc(-c2cn(CCCC[C@H](NC(=O)CNC(=O)CNC(=O)CCCCC[C@H]3NC(=O)N[C@@H]3C)C(N)=O)nn2)cc1)C(=O)[OH:2] 0.0 +ArPA-DTB-heavy@C 0.0 0.0 13C(4)15N(2)C(27)H(42)N(8)O(6) 0.0 User-added 0 [NH2:1][C@@H](CSC=CC(=O)Nc1ccc(-c2cn(CCCC[C@H](N[13C](=O)[13CH2][15NH][13C](=O)[13CH2][15NH]C(=O)CCCCC[C@H]3NC(=O)N[C@@H]3C)C(N)=O)nn2)cc1)C(=O)[OH:2] 0.0 +ArSq-DTB@D 0.0 0.0 C(32)H(40)N(10)O(7) 0.0 User-added 0 [NH2:1][C@@H](CC(=O)Oc1c(Nc2ccc(-c3cn(CCCC[C@H](NC(=O)CNC(=O)CNC(=O)CCCCC[C@H]4NC(=O)N[C@@H]4C)C(N)=O)nn3)cc2)c(=O)c1=O)C(=O)[OH:2] 0.0 +ArSq-DTB-heavy@D 0.0 0.0 13C(4)15N(2)C(28)H(40)N(8)O(7) 0.0 User-added 0 [NH2:1][C@@H](CC(=O)Oc1c(Nc2ccc(-c3cn(CCCC[C@H](N[13C](=O)[13CH2][15NH][13C](=O)[13CH2][15NH]C(=O)CCCCC[C@H]4NC(=O)N[C@@H]4C)C(N)=O)nn3)cc2)c(=O)c1=O)C(=O)[OH:2] 0.0 +ArSq-DTB@E 0.0 0.0 C(32)H(40)N(10)O(7) 0.0 User-added 0 [NH2:1][C@@H](CCC(=O)Oc1c(Nc2ccc(-c3cn(CCCC[C@H](NC(=O)CNC(=O)CNC(=O)CCCCC[C@H]4NC(=O)N[C@@H]4C)C(N)=O)nn3)cc2)c(=O)c1=O)C(=O)[OH:2] 0.0 +ArSq-DTB-heavy@E 0.0 0.0 13C(4)15N(2)C(28)H(40)N(8)O(7) 0.0 User-added 0 [NH2:1][C@@H](CCC(=O)Oc1c(Nc2ccc(-c3cn(CCCC[C@H](N[13C](=O)[13CH2][15NH][13C](=O)[13CH2][15NH]C(=O)CCCCC[C@H]4NC(=O)N[C@@H]4C)C(N)=O)nn3)cc2)c(=O)c1=O)C(=O)[OH:2] 0.0 +ArSq-DTB@K 0.0 0.0 C(32)H(40)N(10)O(7) 0.0 User-added 0 [NH2:1][C@@H](CCCCNc1c(Nc2ccc(-c3cn(CCCC[C@H](NC(=O)CNC(=O)CNC(=O)CCCCC[C@H]4NC(=O)N[C@@H]4C)C(N)=O)nn3)cc2)c(=O)c1=O)C(=O)[OH:2] 0.0 +ArSq-DTB-heavy@K 0.0 0.0 13C(4)15N(2)C(28)H(40)N(8)O(7) 0.0 User-added 0 [NH2:1][C@@H](CCCCNc1c(Nc2ccc(-c3cn(CCCC[C@H](N[13C](=O)[13CH2][15NH][13C](=O)[13CH2][15NH]C(=O)CCCCC[C@H]4NC(=O)N[C@@H]4C)C(N)=O)nn3)cc2)c(=O)c1=O)C(=O)[OH:2] 0.0 +ArSq-DTB@S 0.0 0.0 C(32)H(40)N(10)O(7) 0.0 User-added 0 [NH2:1][C@@H](COc1c(Nc2ccc(-c3cn(CCCC[C@H](NC(=O)CNC(=O)CNC(=O)CCCCC[C@H]4NC(=O)N[C@@H]4C)C(N)=O)nn3)cc2)c(=O)c1=O)C(=O)[OH:2] 0.0 +ArSq-DTB-heavy@S 0.0 0.0 13C(4)15N(2)C(28)H(40)N(8)O(7) 0.0 User-added 0 [NH2:1][C@@H](COc1c(Nc2ccc(-c3cn(CCCC[C@H](N[13C](=O)[13CH2][15NH][13C](=O)[13CH2][15NH]C(=O)CCCCC[C@H]4NC(=O)N[C@@H]4C)C(N)=O)nn3)cc2)c(=O)c1=O)C(=O)[OH:2] 0.0 +ArSq-DTB@T 0.0 0.0 C(32)H(40)N(10)O(7) 0.0 User-added 0 [NH2:1][C@H](C(=O)[OH:2])[C@@H](C)Oc1c(Nc2ccc(-c3cn(CCCC[C@H](NC(=O)CNC(=O)CNC(=O)CCCCC[C@H]4NC(=O)N[C@@H]4C)C(N)=O)nn3)cc2)c(=O)c1=O 0.0 +ArSq-DTB-heavy@T 0.0 0.0 13C(4)15N(2)C(28)H(40)N(8)O(7) 0.0 User-added 0 [NH2:1][C@H](C(=O)[OH:2])[C@@H](C)Oc1c(Nc2ccc(-c3cn(CCCC[C@H](N[13C](=O)[13CH2][15NH][13C](=O)[13CH2][15NH]C(=O)CCCCC[C@H]4NC(=O)N[C@@H]4C)C(N)=O)nn3)cc2)c(=O)c1=O 0.0 +ArSq-DTB@Y 0.0 0.0 C(32)H(40)N(10)O(7) 0.0 User-added 0 [NH2:1][C@@H](Cc1ccc(Oc2c(Nc3ccc(-c4cn(CCCC[C@H](NC(=O)CNC(=O)CNC(=O)CCCCC[C@H]5NC(=O)N[C@@H]5C)C(N)=O)nn4)cc3)c(=O)c2=O)cc1)C(=O)[OH:2] 0.0 +ArSq-DTB-heavy@Y 0.0 0.0 13C(4)15N(2)C(28)H(40)N(8)O(7) 0.0 User-added 0 [NH2:1][C@@H](Cc1ccc(Oc2c(Nc3ccc(-c4cn(CCCC[C@H](N[13C](=O)[13CH2][15NH][13C](=O)[13CH2][15NH]C(=O)CCCCC[C@H]5NC(=O)N[C@@H]5C)C(N)=O)nn4)cc3)c(=O)c2=O)cc1)C(=O)[OH:2] 0.0 +ArSq-DTB@Any_N-term 0.0 0.0 C(32)H(40)N(10)O(7) 0.0 User-added 0 [NH2:1]c1c(Nc2ccc(-c3cn(CCCC[C@H](NC(=O)CNC(=O)CNC(=O)CCCCC[C@H]4NC(=O)N[C@@H]4C)C(N)=O)nn3)cc2)c(=O)c1=O 0.0 +ArSq-DTB-heavy@Any_N-term 0.0 0.0 13C(4)15N(2)C(28)H(40)N(8)O(7) 0.0 User-added 0 [NH2:1]c1c(Nc2ccc(-c3cn(CCCC[C@H](N[13C](=O)[13CH2][15NH][13C](=O)[13CH2][15NH]C(=O)CCCCC[C@H]4NC(=O)N[C@@H]4C)C(N)=O)nn3)cc2)c(=O)c1=O 0.0 +ArSq-DTB@Any_C-term 0.0 0.0 C(32)H(40)N(10)O(7) 0.0 User-added 0 [OH:2]c1c(Nc2ccc(-c3cn(CCCC[C@H](NC(=O)CNC(=O)CNC(=O)CCCCC[C@H]4NC(=O)N[C@@H]4C)C(N)=O)nn3)cc2)c(=O)c1=O 0.0 +ArSq-DTB-heavy@Any_C-term 0.0 0.0 13C(4)15N(2)C(28)H(40)N(8)O(7) 0.0 User-added 0 [OH:2]c1c(Nc2ccc(-c3cn(CCCC[C@H](N[13C](=O)[13CH2][15NH][13C](=O)[13CH2][15NH]C(=O)CCCCC[C@H]4NC(=O)N[C@@H]4C)C(N)=O)nn3)cc2)c(=O)c1=O 0.0 +ArVS-DTB@C 0.0 0.0 C(32)H(46)N(10)O(8)S(1) 0.0 User-added 0 [NH2:1][C@@H](CSCCS(=O)(=O)c1ccc(C(=O)NCc2cn(CCCC[C@H](NC(=O)CNC(=O)CNC(=O)CCCCC[C@H]3NC(=O)N[C@@H]3C)C(N)=O)nn2)cc1)C(=O)[OH:2] 0.0 +ArVS-DTB-heavy@C 0.0 0.0 13C(4)15N(2)C(28)H(46)N(8)O(8)S(1) 0.0 User-added 0 [NH2:1][C@@H](CSCCS(=O)(=O)c1ccc(C(=O)NCc2cn(CCCC[C@H](N[13C](=O)[13CH2][15NH][13C](=O)[13CH2][15NH]C(=O)CCCCC[C@H]3NC(=O)N[C@@H]3C)C(N)=O)nn2)cc1)C(=O)[OH:2] 0.0 +ArVS-DTB@H 0.0 0.0 C(32)H(46)N(10)O(8)S(1) 0.0 User-added 0 [NH2:1][C@@H](Cc1cn(CCS(=O)(=O)c2ccc(C(=O)NCc3cn(CCCC[C@H](NC(=O)CNC(=O)CNC(=O)CCCCC[C@H]4NC(=O)N[C@@H]4C)C(N)=O)nn3)cc2)cn1)C(=O)[OH:2] 0.0 +ArVS-DTB-heavy@H 0.0 0.0 13C(4)15N(2)C(28)H(46)N(8)O(8)S(1) 0.0 User-added 0 [NH2:1][C@@H](Cc1cn(CCS(=O)(=O)c2ccc(C(=O)NCc3cn(CCCC[C@H](N[13C](=O)[13CH2][15NH][13C](=O)[13CH2][15NH]C(=O)CCCCC[C@H]4NC(=O)N[C@@H]4C)C(N)=O)nn3)cc2)cn1)C(=O)[OH:2] 0.0 +ArVS-DTB@K 0.0 0.0 C(32)H(46)N(10)O(8)S(1) 0.0 User-added 0 [NH2:1][C@@H](CCCCNCCS(=O)(=O)c1ccc(C(=O)NCc2cn(CCCC[C@H](NC(=O)CNC(=O)CNC(=O)CCCCC[C@H]3NC(=O)N[C@@H]3C)C(N)=O)nn2)cc1)C(=O)[OH:2] 0.0 +ArVS-DTB-heavy@K 0.0 0.0 13C(4)15N(2)C(28)H(46)N(8)O(8)S(1) 0.0 User-added 0 [NH2:1][C@@H](CCCCNCCS(=O)(=O)c1ccc(C(=O)NCc2cn(CCCC[C@H](N[13C](=O)[13CH2][15NH][13C](=O)[13CH2][15NH]C(=O)CCCCC[C@H]3NC(=O)N[C@@H]3C)C(N)=O)nn2)cc1)C(=O)[OH:2] 0.0 +ArVS-DTB@Any_N-term 0.0 0.0 C(32)H(46)N(10)O(8)S(1) 0.0 User-added 0 [NH2:1]CCS(=O)(=O)c1ccc(C(=O)NCc2cn(CCCC[C@H](NC(=O)CNC(=O)CNC(=O)CCCCC[C@H]3NC(=O)N[C@@H]3C)C(N)=O)nn2)cc1 0.0 +ArVS-DTB-heavy@Any_N-term 0.0 0.0 13C(4)15N(2)C(28)H(46)N(8)O(8)S(1) 0.0 User-added 0 [NH2:1]CCS(=O)(=O)c1ccc(C(=O)NCc2cn(CCCC[C@H](N[13C](=O)[13CH2][15NH][13C](=O)[13CH2][15NH]C(=O)CCCCC[C@H]3NC(=O)N[C@@H]3C)C(N)=O)nn2)cc1 0.0 +ArVSA-DTB@C 0.0 0.0 C(30)H(44)N(10)O(7)S(1) 0.0 User-added 0 [NH2:1][C@@H](CSCCS(=O)(=O)Nc1ccc(-c2cn(CCCC[C@H](NC(=O)CNC(=O)CNC(=O)CCCCC[C@H]3NC(=O)N[C@@H]3C)C(N)=O)nn2)cc1)C(=O)[OH:2] 0.0 +ArVSA-DTB-heavy@C 0.0 0.0 13C(4)15N(2)C(26)H(44)N(8)O(7)S(1) 0.0 User-added 0 [NH2:1][C@@H](CSCCS(=O)(=O)Nc1ccc(-c2cn(CCCC[C@H](N[13C](=O)[13CH2][15NH][13C](=O)[13CH2][15NH]C(=O)CCCCC[C@H]3NC(=O)N[C@@H]3C)C(N)=O)nn2)cc1)C(=O)[OH:2] 0.0 +ArVSA-DTB@H 0.0 0.0 C(30)H(44)N(10)O(7)S(1) 0.0 User-added 0 [NH2:1][C@@H](Cc1cn(CCS(=O)(=O)Nc2ccc(-c3cn(CCCC[C@H](NC(=O)CNC(=O)CNC(=O)CCCCC[C@H]4NC(=O)N[C@@H]4C)C(N)=O)nn3)cc2)cn1)C(=O)[OH:2] 0.0 +ArVSA-DTB-heavy@H 0.0 0.0 13C(4)15N(2)C(26)H(44)N(8)O(7)S(1) 0.0 User-added 0 [NH2:1][C@@H](Cc1cn(CCS(=O)(=O)Nc2ccc(-c3cn(CCCC[C@H](N[13C](=O)[13CH2][15NH][13C](=O)[13CH2][15NH]C(=O)CCCCC[C@H]4NC(=O)N[C@@H]4C)C(N)=O)nn3)cc2)cn1)C(=O)[OH:2] 0.0 +ArVSA-DTB@K 0.0 0.0 C(30)H(44)N(10)O(7)S(1) 0.0 User-added 0 [NH2:1][C@@H](CCCCNCCS(=O)(=O)Nc1ccc(-c2cn(CCCC[C@H](NC(=O)CNC(=O)CNC(=O)CCCCC[C@H]3NC(=O)N[C@@H]3C)C(N)=O)nn2)cc1)C(=O)[OH:2] 0.0 +ArVSA-DTB-heavy@K 0.0 0.0 13C(4)15N(2)C(26)H(44)N(8)O(7)S(1) 0.0 User-added 0 [NH2:1][C@@H](CCCCNCCS(=O)(=O)Nc1ccc(-c2cn(CCCC[C@H](N[13C](=O)[13CH2][15NH][13C](=O)[13CH2][15NH]C(=O)CCCCC[C@H]3NC(=O)N[C@@H]3C)C(N)=O)nn2)cc1)C(=O)[OH:2] 0.0 +ArVSA-DTB@Any_N-term 0.0 0.0 C(30)H(44)N(10)O(7)S(1) 0.0 User-added 0 [NH2:1]CCS(=O)(=O)Nc1ccc(-c2cn(CCCC[C@H](NC(=O)CNC(=O)CNC(=O)CCCCC[C@H]3NC(=O)N[C@@H]3C)C(N)=O)nn2)cc1 0.0 +ArVSA-DTB-heavy@Any_N-term 0.0 0.0 13C(4)15N(2)C(26)H(44)N(8)O(7)S(1) 0.0 User-added 0 [NH2:1]CCS(=O)(=O)Nc1ccc(-c2cn(CCCC[C@H](N[13C](=O)[13CH2][15NH][13C](=O)[13CH2][15NH]C(=O)CCCCC[C@H]3NC(=O)N[C@@H]3C)C(N)=O)nn2)cc1 0.0 +Az-DTB@C 0.0 0.0 C(31)H(44)N(10)O(6) 0.0 User-added 0 [NH2:1][C@@H](CSC1(c2ccc(OCc3cn(CCCC[C@H](NC(=O)CNC(=O)CNC(=O)CCCCC[C@H]4NC(=O)N[C@@H]4C)C(N)=O)nn3)cc2)CN1)C(=O)[OH:2] 0.0 +Az-DTB-heavy@C 0.0 0.0 13C(4)15N(2)C(27)H(44)N(8)O(6) 0.0 User-added 0 [NH2:1][C@@H](CSC1(c2ccc(OCc3cn(CCCC[C@H](N[13C](=O)[13CH2][15NH][13C](=O)[13CH2][15NH]C(=O)CCCCC[C@H]4NC(=O)N[C@@H]4C)C(N)=O)nn3)cc2)CN1)C(=O)[OH:2] 0.0 +Az-DTB@D 0.0 0.0 C(31)H(44)N(10)O(6) 0.0 User-added 0 [NH2:1][C@@H](CC(=O)NCC(=O)c1ccc(OCc2cn(CCCC[C@H](NC(=O)CNC(=O)CNC(=O)CCCCC[C@H]3NC(=O)N[C@@H]3C)C(N)=O)nn2)cc1)C(=O)[OH:2] 0.0 +Az-DTB-heavy@D 0.0 0.0 13C(4)15N(2)C(27)H(44)N(8)O(6) 0.0 User-added 0 [NH2:1][C@@H](CC(=O)NCC(=O)c1ccc(OCc2cn(CCCC[C@H](N[13C](=O)[13CH2][15NH][13C](=O)[13CH2][15NH]C(=O)CCCCC[C@H]3NC(=O)N[C@@H]3C)C(N)=O)nn2)cc1)C(=O)[OH:2] 0.0 +Az-DTB@E 0.0 0.0 C(31)H(44)N(10)O(6) 0.0 User-added 0 [NH2:1][C@@H](CCC(=O)NCC(=O)c1ccc(OCc2cn(CCCC[C@H](NC(=O)CNC(=O)CNC(=O)CCCCC[C@H]3NC(=O)N[C@@H]3C)C(N)=O)nn2)cc1)C(=O)[OH:2] 0.0 +Az-DTB-heavy@E 0.0 0.0 13C(4)15N(2)C(27)H(44)N(8)O(6) 0.0 User-added 0 [NH2:1][C@@H](CCC(=O)NCC(=O)c1ccc(OCc2cn(CCCC[C@H](N[13C](=O)[13CH2][15NH][13C](=O)[13CH2][15NH]C(=O)CCCCC[C@H]3NC(=O)N[C@@H]3C)C(N)=O)nn2)cc1)C(=O)[OH:2] 0.0 +Az-DTB@Any_C-term 0.0 0.0 C(31)H(44)N(10)O(6) 0.0 User-added 0 [NH2:2]CC(=O)c1ccc(OCc2cn(CCCC[C@H](NC(=O)CNC(=O)CNC(=O)CCCCC[C@H]3NC(=O)N[C@@H]3C)C(N)=O)nn2)cc1 0.0 +Az-DTB-heavy@Any_C-term 0.0 0.0 13C(4)15N(2)C(27)H(44)N(8)O(6) 0.0 User-added 0 [NH2:2]CC(=O)c1ccc(OCc2cn(CCCC[C@H](N[13C](=O)[13CH2][15NH][13C](=O)[13CH2][15NH]C(=O)CCCCC[C@H]3NC(=O)N[C@@H]3C)C(N)=O)nn2)cc1 0.0 +BMK-DTB@C 0.0 0.0 C(27)H(43)N(9)O(6) 0.0 User-added 0 [NH2:1][C@@H](CSCC(=O)CCCc1cn(CCCC[C@H](NC(=O)CNC(=O)CNC(=O)CCCCC[C@H]2NC(=O)N[C@@H]2C)C(N)=O)nn1)C(=O)[OH:2] 0.0 +BMK-DTB-heavy@C 0.0 0.0 13C(4)15N(2)C(23)H(43)N(7)O(6) 0.0 User-added 0 [NH2:1][C@@H](CSCC(=O)CCCc1cn(CCCC[C@H](N[13C](=O)[13CH2][15NH][13C](=O)[13CH2][15NH]C(=O)CCCCC[C@H]2NC(=O)N[C@@H]2C)C(N)=O)nn1)C(=O)[OH:2] 0.0 +BrBT-DTB@C 0.0 0.0 C(31)H(41)N(11)O(6)S(1) 0.0 User-added 0 [NH2:1][C@@H](CSc1nc2ccc(C(=O)NCc3cn(CCCC[C@H](NC(=O)CNC(=O)CNC(=O)CCCCC[C@H]4NC(=O)N[C@@H]4C)C(N)=O)nn3)cc2s1)C(=O)[OH:2] 0.0 +BrBT-DTB-heavy@C 0.0 0.0 13C(4)15N(2)C(27)H(41)N(9)O(6)S(1) 0.0 User-added 0 [NH2:1][C@@H](CSc1nc2ccc(C(=O)NCc3cn(CCCC[C@H](N[13C](=O)[13CH2][15NH][13C](=O)[13CH2][15NH]C(=O)CCCCC[C@H]4NC(=O)N[C@@H]4C)C(N)=O)nn3)cc2s1)C(=O)[OH:2] 0.0 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[NH2:1][C@@H](Cc1cn(N(C)C(=O)OCCCc2cn(CCCC[C@H](NC(=O)CNC(=O)CNC(=O)CCCCC[C@H]3NC(=O)N[C@@H]3C)C(N)=O)nn2)cn1)C(=O)[OH:2] 0.0 +CP-DTB-heavy@H 0.0 0.0 13C(4)15N(2)C(23)H(44)N(8)O(7) 0.0 User-added 0 [NH2:1][C@@H](Cc1cn(N(C)C(=O)OCCCc2cn(CCCC[C@H](N[13C](=O)[13CH2][15NH][13C](=O)[13CH2][15NH]C(=O)CCCCC[C@H]3NC(=O)N[C@@H]3C)C(N)=O)nn2)cn1)C(=O)[OH:2] 0.0 +CP-DTB@W 0.0 0.0 C(27)H(44)N(10)O(7) 0.0 User-added 0 [NH2:1][C@@H](Cc1c(N(C)C(=O)OCCCc2cn(CCCC[C@H](NC(=O)CNC(=O)CNC(=O)CCCCC[C@H]3NC(=O)N[C@@H]3C)C(N)=O)nn2)[nH]c2ccccc12)C(=O)[OH:2] 0.0 +CP-DTB-heavy@W 0.0 0.0 13C(4)15N(2)C(23)H(44)N(8)O(7) 0.0 User-added 0 [NH2:1][C@@H](Cc1c(N(C)C(=O)OCCCc2cn(CCCC[C@H](N[13C](=O)[13CH2][15NH][13C](=O)[13CH2][15NH]C(=O)CCCCC[C@H]3NC(=O)N[C@@H]3C)C(N)=O)nn2)[nH]c2ccccc12)C(=O)[OH:2] 0.0 +EBA-DTB@K 0.0 0.0 C(32)H(41)N(9)O(6) 0.0 User-added 0 [NH2:1][C@@H](CCCC[n+]1ccc2ccc(OCc3cn(CCCC[C@H](NC(=O)CNC(=O)CNC(=O)CCCCC[C@H]4NC(=O)N[C@@H]4C)C(N)=O)nn3)cc2c1)C(=O)[OH:2] 0.0 +EBA-DTB-heavy@K 0.0 0.0 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User-added 0 [NH2:1][C@@H](CSc1cn(CCCC[C@H](N[13C](=O)[13CH2][15NH][13C](=O)[13CH2][15NH]C(=O)CCCCC[C@H]2NC(=O)N[C@@H]2C)C(N)=O)nn1)C(=O)[OH:2] 0.0 +EBX2-DTB@H 0.0 0.0 C(22)H(35)N(9)O(5) 0.0 User-added 0 [NH2:1][C@@H](Cc1cn(-c2cn(CCCC[C@H](NC(=O)CNC(=O)CNC(=O)CCCCC[C@H]3NC(=O)N[C@@H]3C)C(N)=O)nn2)cn1)C(=O)[OH:2] 0.0 +EBX2-DTB-heavy@H 0.0 0.0 13C(4)15N(2)C(18)H(35)N(7)O(5) 0.0 User-added 0 [NH2:1][C@@H](Cc1cn(-c2cn(CCCC[C@H](N[13C](=O)[13CH2][15NH][13C](=O)[13CH2][15NH]C(=O)CCCCC[C@H]3NC(=O)N[C@@H]3C)C(N)=O)nn2)cn1)C(=O)[OH:2] 0.0 +Ep-DTB@C 0.0 0.0 C(26)H(43)N(9)O(6) 0.0 User-added 0 [NH2:1][C@@H](CSCC(O)CCc1cn(CCCC[C@H](NC(=O)CNC(=O)CNC(=O)CCCCC[C@H]2NC(=O)N[C@@H]2C)C(N)=O)nn1)C(=O)[OH:2] 0.0 +Ep-DTB-heavy@C 0.0 0.0 13C(4)15N(2)C(22)H(43)N(7)O(6) 0.0 User-added 0 [NH2:1][C@@H](CSCC(O)CCc1cn(CCCC[C@H](N[13C](=O)[13CH2][15NH][13C](=O)[13CH2][15NH]C(=O)CCCCC[C@H]2NC(=O)N[C@@H]2C)C(N)=O)nn1)C(=O)[OH:2] 0.0 +Ep-DTB@E 0.0 0.0 C(26)H(43)N(9)O(6) 0.0 User-added 0 [NH2:1][C@@H](CCC(=O)OCC(O)CCc1cn(CCCC[C@H](NC(=O)CNC(=O)CNC(=O)CCCCC[C@H]2NC(=O)N[C@@H]2C)C(N)=O)nn1)C(=O)[OH:2] 0.0 +Ep-DTB-heavy@E 0.0 0.0 13C(4)15N(2)C(22)H(43)N(7)O(6) 0.0 User-added 0 [NH2:1][C@@H](CCC(=O)OCC(O)CCc1cn(CCCC[C@H](N[13C](=O)[13CH2][15NH][13C](=O)[13CH2][15NH]C(=O)CCCCC[C@H]2NC(=O)N[C@@H]2C)C(N)=O)nn1)C(=O)[OH:2] 0.0 +Ep-DTB@H 0.0 0.0 C(26)H(43)N(9)O(6) 0.0 User-added 0 [NH2:1][C@@H](Cc1cn(CC(O)CCc2cn(CCCC[C@H](NC(=O)CNC(=O)CNC(=O)CCCCC[C@H]3NC(=O)N[C@@H]3C)C(N)=O)nn2)cn1)C(=O)[OH:2] 0.0 +Ep-DTB-heavy@H 0.0 0.0 13C(4)15N(2)C(22)H(43)N(7)O(6) 0.0 User-added 0 [NH2:1][C@@H](Cc1cn(CC(O)CCc2cn(CCCC[C@H](N[13C](=O)[13CH2][15NH][13C](=O)[13CH2][15NH]C(=O)CCCCC[C@H]3NC(=O)N[C@@H]3C)C(N)=O)nn2)cn1)C(=O)[OH:2] 0.0 +FP-DTB@C 0.0 0.0 C(28)H(48)N(9)O(7)P(1) 0.0 User-added 0 [NH2:1][C@@H](CSP(=O)(CCCCc1cn(CCCC[C@H](NC(=O)CNC(=O)CNC(=O)CCCCC[C@H]2NC(=O)N[C@@H]2C)C(N)=O)nn1)OCC)C(=O)[OH:2] 0.0 +FP-DTB-heavy@C 0.0 0.0 13C(4)15N(2)C(24)H(48)N(7)O(7)P(1) 0.0 User-added 0 [NH2:1][C@@H](CSP(=O)(CCCCc1cn(CCCC[C@H](N[13C](=O)[13CH2][15NH][13C](=O)[13CH2][15NH]C(=O)CCCCC[C@H]2NC(=O)N[C@@H]2C)C(N)=O)nn1)OCC)C(=O)[OH:2] 0.0 +FP-DTB@K 0.0 0.0 C(28)H(48)N(9)O(7)P(1) 0.0 User-added 0 [NH2:1][C@@H](CCCCNP(=O)(CCCCc1cn(CCCC[C@H](NC(=O)CNC(=O)CNC(=O)CCCCC[C@H]2NC(=O)N[C@@H]2C)C(N)=O)nn1)OCC)C(=O)[OH:2] 0.0 +FP-DTB-heavy@K 0.0 0.0 13C(4)15N(2)C(24)H(48)N(7)O(7)P(1) 0.0 User-added 0 [NH2:1][C@@H](CCCCNP(=O)(CCCCc1cn(CCCC[C@H](N[13C](=O)[13CH2][15NH][13C](=O)[13CH2][15NH]C(=O)CCCCC[C@H]2NC(=O)N[C@@H]2C)C(N)=O)nn1)OCC)C(=O)[OH:2] 0.0 +FP-DTB@S 0.0 0.0 C(28)H(48)N(9)O(7)P(1) 0.0 User-added 0 [NH2:1][C@@H](COP(=O)(CCCCc1cn(CCCC[C@H](NC(=O)CNC(=O)CNC(=O)CCCCC[C@H]2NC(=O)N[C@@H]2C)C(N)=O)nn1)OCC)C(=O)[OH:2] 0.0 +FP-DTB-heavy@S 0.0 0.0 13C(4)15N(2)C(24)H(48)N(7)O(7)P(1) 0.0 User-added 0 [NH2:1][C@@H](COP(=O)(CCCCc1cn(CCCC[C@H](N[13C](=O)[13CH2][15NH][13C](=O)[13CH2][15NH]C(=O)CCCCC[C@H]2NC(=O)N[C@@H]2C)C(N)=O)nn1)OCC)C(=O)[OH:2] 0.0 +FP-DTB@T 0.0 0.0 C(28)H(48)N(9)O(7)P(1) 0.0 User-added 0 [NH2:1][C@H](C(=O)[OH:2])[C@@H](C)OP(=O)(CCCCc1cn(CCCC[C@H](NC(=O)CNC(=O)CNC(=O)CCCCC[C@H]2NC(=O)N[C@@H]2C)C(N)=O)nn1)OCC 0.0 +FP-DTB-heavy@T 0.0 0.0 13C(4)15N(2)C(24)H(48)N(7)O(7)P(1) 0.0 User-added 0 [NH2:1][C@H](C(=O)[OH:2])[C@@H](C)OP(=O)(CCCCc1cn(CCCC[C@H](N[13C](=O)[13CH2][15NH][13C](=O)[13CH2][15NH]C(=O)CCCCC[C@H]2NC(=O)N[C@@H]2C)C(N)=O)nn1)OCC 0.0 +FP-DTB@Y 0.0 0.0 C(28)H(48)N(9)O(7)P(1) 0.0 User-added 0 [NH2:1][C@@H](Cc1ccc(OP(=O)(CCCCc2cn(CCCC[C@H](NC(=O)CNC(=O)CNC(=O)CCCCC[C@H]3NC(=O)N[C@@H]3C)C(N)=O)nn2)OCC)cc1)C(=O)[OH:2] 0.0 +FP-DTB-heavy@Y 0.0 0.0 13C(4)15N(2)C(24)H(48)N(7)O(7)P(1) 0.0 User-added 0 [NH2:1][C@@H](Cc1ccc(OP(=O)(CCCCc2cn(CCCC[C@H](N[13C](=O)[13CH2][15NH][13C](=O)[13CH2][15NH]C(=O)CCCCC[C@H]3NC(=O)N[C@@H]3C)C(N)=O)nn2)OCC)cc1)C(=O)[OH:2] 0.0 +HC-DTB@C 0.0 0.0 C(32)H(46)N(12)O(6) 0.0 User-added 0 [NH2:1][C@@H](CSC(C)=NNc1ccc(C(=O)NCc2cn(CCCC[C@H](NC(=O)CNC(=O)CNC(=O)CCCCC[C@H]3NC(=O)N[C@@H]3C)C(N)=O)nn2)cc1)C(=O)[OH:2] 0.0 +HC-DTB-heavy@C 0.0 0.0 13C(4)15N(2)C(28)H(46)N(10)O(6) 0.0 User-added 0 [NH2:1][C@@H](CSC(C)=NNc1ccc(C(=O)NCc2cn(CCCC[C@H](N[13C](=O)[13CH2][15NH][13C](=O)[13CH2][15NH]C(=O)CCCCC[C@H]3NC(=O)N[C@@H]3C)C(N)=O)nn2)cc1)C(=O)[OH:2] 0.0 +HC-DTB@D 0.0 0.0 C(32)H(46)N(12)O(6) 0.0 User-added 0 [NH2:1][C@@H](CC(=O)N(NC(C)=O)c1ccc(C(=O)NCc2cn(CCCC[C@H](NC(=O)CNC(=O)CNC(=O)CCCCC[C@H]3NC(=O)N[C@@H]3C)C(N)=O)nn2)cc1)C(=O)[OH:2] 0.0 +HC-DTB-heavy@D 0.0 0.0 13C(4)15N(2)C(28)H(46)N(10)O(6) 0.0 User-added 0 [NH2:1][C@@H](CC(=O)N(NC(C)=O)c1ccc(C(=O)NCc2cn(CCCC[C@H](N[13C](=O)[13CH2][15NH][13C](=O)[13CH2][15NH]C(=O)CCCCC[C@H]3NC(=O)N[C@@H]3C)C(N)=O)nn2)cc1)C(=O)[OH:2] 0.0 +HC-DTB@E 0.0 0.0 C(32)H(46)N(12)O(6) 0.0 User-added 0 [NH2:1][C@@H](CCC(=O)N(NC(C)=O)c1ccc(C(=O)NCc2cn(CCCC[C@H](NC(=O)CNC(=O)CNC(=O)CCCCC[C@H]3NC(=O)N[C@@H]3C)C(N)=O)nn2)cc1)C(=O)[OH:2] 0.0 +HC-DTB-heavy@E 0.0 0.0 13C(4)15N(2)C(28)H(46)N(10)O(6) 0.0 User-added 0 [NH2:1][C@@H](CCC(=O)N(NC(C)=O)c1ccc(C(=O)NCc2cn(CCCC[C@H](N[13C](=O)[13CH2][15NH][13C](=O)[13CH2][15NH]C(=O)CCCCC[C@H]3NC(=O)N[C@@H]3C)C(N)=O)nn2)cc1)C(=O)[OH:2] 0.0 +HC-DTB@K 0.0 0.0 C(32)H(46)N(12)O(6) 0.0 User-added 0 [NH2:1][C@@H](CCCCNC(C)=NNc1ccc(C(=O)NCc2cn(CCCC[C@H](NC(=O)CNC(=O)CNC(=O)CCCCC[C@H]3NC(=O)N[C@@H]3C)C(N)=O)nn2)cc1)C(=O)[OH:2] 0.0 +HC-DTB-heavy@K 0.0 0.0 13C(4)15N(2)C(28)H(46)N(10)O(6) 0.0 User-added 0 [NH2:1][C@@H](CCCCNC(C)=NNc1ccc(C(=O)NCc2cn(CCCC[C@H](N[13C](=O)[13CH2][15NH][13C](=O)[13CH2][15NH]C(=O)CCCCC[C@H]3NC(=O)N[C@@H]3C)C(N)=O)nn2)cc1)C(=O)[OH:2] 0.0 +HC-DTB@N 0.0 0.0 C(32)H(46)N(12)O(6) 0.0 User-added 0 [NH2:1][C@@H](CC(=O)NC(C)=NNc1ccc(C(=O)NCc2cn(CCCC[C@H](NC(=O)CNC(=O)CNC(=O)CCCCC[C@H]3NC(=O)N[C@@H]3C)C(N)=O)nn2)cc1)C(=O)[OH:2] 0.0 +HC-DTB-heavy@N 0.0 0.0 13C(4)15N(2)C(28)H(46)N(10)O(6) 0.0 User-added 0 [NH2:1][C@@H](CC(=O)NC(C)=NNc1ccc(C(=O)NCc2cn(CCCC[C@H](N[13C](=O)[13CH2][15NH][13C](=O)[13CH2][15NH]C(=O)CCCCC[C@H]3NC(=O)N[C@@H]3C)C(N)=O)nn2)cc1)C(=O)[OH:2] 0.0 +HC-DTB@Q 0.0 0.0 C(32)H(46)N(12)O(6) 0.0 User-added 0 [NH2:1][C@@H](CCC(=O)NC(C)=NNc1ccc(C(=O)NCc2cn(CCCC[C@H](NC(=O)CNC(=O)CNC(=O)CCCCC[C@H]3NC(=O)N[C@@H]3C)C(N)=O)nn2)cc1)C(=O)[OH:2] 0.0 +HC-DTB-heavy@Q 0.0 0.0 13C(4)15N(2)C(28)H(46)N(10)O(6) 0.0 User-added 0 [NH2:1][C@@H](CCC(=O)NC(C)=NNc1ccc(C(=O)NCc2cn(CCCC[C@H](N[13C](=O)[13CH2][15NH][13C](=O)[13CH2][15NH]C(=O)CCCCC[C@H]3NC(=O)N[C@@H]3C)C(N)=O)nn2)cc1)C(=O)[OH:2] 0.0 +HC-DTB@S 0.0 0.0 C(32)H(46)N(12)O(6) 0.0 User-added 0 [NH2:1][C@@H](COC(C)=NNc1ccc(C(=O)NCc2cn(CCCC[C@H](NC(=O)CNC(=O)CNC(=O)CCCCC[C@H]3NC(=O)N[C@@H]3C)C(N)=O)nn2)cc1)C(=O)[OH:2] 0.0 +HC-DTB-heavy@S 0.0 0.0 13C(4)15N(2)C(28)H(46)N(10)O(6) 0.0 User-added 0 [NH2:1][C@@H](COC(C)=NNc1ccc(C(=O)NCc2cn(CCCC[C@H](N[13C](=O)[13CH2][15NH][13C](=O)[13CH2][15NH]C(=O)CCCCC[C@H]3NC(=O)N[C@@H]3C)C(N)=O)nn2)cc1)C(=O)[OH:2] 0.0 +HC-DTB@T 0.0 0.0 C(32)H(46)N(12)O(6) 0.0 User-added 0 [NH2:1][C@H](C(=O)[OH:2])[C@@H](C)OC(C)=NNc1ccc(C(=O)NCc2cn(CCCC[C@H](NC(=O)CNC(=O)CNC(=O)CCCCC[C@H]3NC(=O)N[C@@H]3C)C(N)=O)nn2)cc1 0.0 +HC-DTB-heavy@T 0.0 0.0 13C(4)15N(2)C(28)H(46)N(10)O(6) 0.0 User-added 0 [NH2:1][C@H](C(=O)[OH:2])[C@@H](C)OC(C)=NNc1ccc(C(=O)NCc2cn(CCCC[C@H](N[13C](=O)[13CH2][15NH][13C](=O)[13CH2][15NH]C(=O)CCCCC[C@H]3NC(=O)N[C@@H]3C)C(N)=O)nn2)cc1 0.0 +HC-DTB@Any_C-term 0.0 0.0 C(32)H(46)N(12)O(6) 0.0 User-added 0 [NH:2](NC(C)=O)c1ccc(C(=O)NCc2cn(CCCC[C@H](NC(=O)CNC(=O)CNC(=O)CCCCC[C@H]3NC(=O)N[C@@H]3C)C(N)=O)nn2)cc1 0.0 +HC-DTB-heavy@Any_C-term 0.0 0.0 13C(4)15N(2)C(28)H(46)N(10)O(6) 0.0 User-added 0 [NH:2](NC(C)=O)c1ccc(C(=O)NCc2cn(CCCC[C@H](N[13C](=O)[13CH2][15NH][13C](=O)[13CH2][15NH]C(=O)CCCCC[C@H]3NC(=O)N[C@@H]3C)C(N)=O)nn2)cc1 0.0 +HMN-DTB@C 0.0 0.0 C(36)H(49)N(9)O(7) 0.0 User-added 0 [NH2:1][C@@H](CSCc1cc2cccc(OCCCc3cn(CCCC[C@H](NC(=O)CNC(=O)CNC(=O)CCCCC[C@H]4NC(=O)N[C@@H]4C)C(N)=O)nn3)c2cc1O)C(=O)[OH:2] 0.0 +HMN-DTB-heavy@C 0.0 0.0 13C(4)15N(2)C(32)H(49)N(7)O(7) 0.0 User-added 0 [NH2:1][C@@H](CSCc1cc2cccc(OCCCc3cn(CCCC[C@H](N[13C](=O)[13CH2][15NH][13C](=O)[13CH2][15NH]C(=O)CCCCC[C@H]4NC(=O)N[C@@H]4C)C(N)=O)nn3)c2cc1O)C(=O)[OH:2] 0.0 +HMN-DTB@D 0.0 0.0 C(36)H(49)N(9)O(7) 0.0 User-added 0 [NH2:1][C@@H](CC(=O)OCc1cc2cccc(OCCCc3cn(CCCC[C@H](NC(=O)CNC(=O)CNC(=O)CCCCC[C@H]4NC(=O)N[C@@H]4C)C(N)=O)nn3)c2cc1O)C(=O)[OH:2] 0.0 +HMN-DTB-heavy@D 0.0 0.0 13C(4)15N(2)C(32)H(49)N(7)O(7) 0.0 User-added 0 [NH2:1][C@@H](CC(=O)OCc1cc2cccc(OCCCc3cn(CCCC[C@H](N[13C](=O)[13CH2][15NH][13C](=O)[13CH2][15NH]C(=O)CCCCC[C@H]4NC(=O)N[C@@H]4C)C(N)=O)nn3)c2cc1O)C(=O)[OH:2] 0.0 +HMN-DTB@E 0.0 0.0 C(36)H(49)N(9)O(7) 0.0 User-added 0 [NH2:1][C@@H](CCC(=O)OCc1cc2cccc(OCCCc3cn(CCCC[C@H](NC(=O)CNC(=O)CNC(=O)CCCCC[C@H]4NC(=O)N[C@@H]4C)C(N)=O)nn3)c2cc1O)C(=O)[OH:2] 0.0 +HMN-DTB-heavy@E 0.0 0.0 13C(4)15N(2)C(32)H(49)N(7)O(7) 0.0 User-added 0 [NH2:1][C@@H](CCC(=O)OCc1cc2cccc(OCCCc3cn(CCCC[C@H](N[13C](=O)[13CH2][15NH][13C](=O)[13CH2][15NH]C(=O)CCCCC[C@H]4NC(=O)N[C@@H]4C)C(N)=O)nn3)c2cc1O)C(=O)[OH:2] 0.0 +HMN-DTB@H 0.0 0.0 C(36)H(49)N(9)O(7) 0.0 User-added 0 [NH2:1][C@@H](Cc1cn(Cc2cc3cccc(OCCCc4cn(CCCC[C@H](NC(=O)CNC(=O)CNC(=O)CCCCC[C@H]5NC(=O)N[C@@H]5C)C(N)=O)nn4)c3cc2O)cn1)C(=O)[OH:2] 0.0 +HMN-DTB-heavy@H 0.0 0.0 13C(4)15N(2)C(32)H(49)N(7)O(7) 0.0 User-added 0 [NH2:1][C@@H](Cc1cn(Cc2cc3cccc(OCCCc4cn(CCCC[C@H](N[13C](=O)[13CH2][15NH][13C](=O)[13CH2][15NH]C(=O)CCCCC[C@H]5NC(=O)N[C@@H]5C)C(N)=O)nn4)c3cc2O)cn1)C(=O)[OH:2] 0.0 +HMN-DTB@K 0.0 0.0 C(36)H(49)N(9)O(7) 0.0 User-added 0 [NH2:1][C@@H](CCCCNCc1cc2cccc(OCCCc3cn(CCCC[C@H](NC(=O)CNC(=O)CNC(=O)CCCCC[C@H]4NC(=O)N[C@@H]4C)C(N)=O)nn3)c2cc1O)C(=O)[OH:2] 0.0 +HMN-DTB-heavy@K 0.0 0.0 13C(4)15N(2)C(32)H(49)N(7)O(7) 0.0 User-added 0 [NH2:1][C@@H](CCCCNCc1cc2cccc(OCCCc3cn(CCCC[C@H](N[13C](=O)[13CH2][15NH][13C](=O)[13CH2][15NH]C(=O)CCCCC[C@H]4NC(=O)N[C@@H]4C)C(N)=O)nn3)c2cc1O)C(=O)[OH:2] 0.0 +HMN-DTB@S 0.0 0.0 C(36)H(49)N(9)O(7) 0.0 User-added 0 [NH2:1][C@@H](COCc1cc2cccc(OCCCc3cn(CCCC[C@H](NC(=O)CNC(=O)CNC(=O)CCCCC[C@H]4NC(=O)N[C@@H]4C)C(N)=O)nn3)c2cc1O)C(=O)[OH:2] 0.0 +HMN-DTB-heavy@S 0.0 0.0 13C(4)15N(2)C(32)H(49)N(7)O(7) 0.0 User-added 0 [NH2:1][C@@H](COCc1cc2cccc(OCCCc3cn(CCCC[C@H](N[13C](=O)[13CH2][15NH][13C](=O)[13CH2][15NH]C(=O)CCCCC[C@H]4NC(=O)N[C@@H]4C)C(N)=O)nn3)c2cc1O)C(=O)[OH:2] 0.0 +HMN-DTB@T 0.0 0.0 C(36)H(49)N(9)O(7) 0.0 User-added 0 [NH2:1][C@H](C(=O)[OH:2])[C@@H](C)OCc1cc2cccc(OCCCc3cn(CCCC[C@H](NC(=O)CNC(=O)CNC(=O)CCCCC[C@H]4NC(=O)N[C@@H]4C)C(N)=O)nn3)c2cc1O 0.0 +HMN-DTB-heavy@T 0.0 0.0 13C(4)15N(2)C(32)H(49)N(7)O(7) 0.0 User-added 0 [NH2:1][C@H](C(=O)[OH:2])[C@@H](C)OCc1cc2cccc(OCCCc3cn(CCCC[C@H](N[13C](=O)[13CH2][15NH][13C](=O)[13CH2][15NH]C(=O)CCCCC[C@H]4NC(=O)N[C@@H]4C)C(N)=O)nn3)c2cc1O 0.0 +HMN-DTB@W 0.0 0.0 C(36)H(49)N(9)O(7) 0.0 User-added 0 [NH2:1][C@@H](CC12Cc3cc4cccc(OCCCc5cn(CCCC[C@H](NC(=O)CNC(=O)CNC(=O)CCCCC[C@H]6NC(=O)N[C@@H]6C)C(N)=O)nn5)c4cc3OC1Nc1ccccc12)C(=O)[OH:2] 0.0 +HMN-DTB-heavy@W 0.0 0.0 13C(4)15N(2)C(32)H(49)N(7)O(7) 0.0 User-added 0 [NH2:1][C@@H](CC12Cc3cc4cccc(OCCCc5cn(CCCC[C@H](N[13C](=O)[13CH2][15NH][13C](=O)[13CH2][15NH]C(=O)CCCCC[C@H]6NC(=O)N[C@@H]6C)C(N)=O)nn5)c4cc3OC1Nc1ccccc12)C(=O)[OH:2] 0.0 +HMN-DTB@Y 0.0 0.0 C(36)H(49)N(9)O(7) 0.0 User-added 0 [NH2:1][C@@H](Cc1ccc(OCc2cc3cccc(OCCCc4cn(CCCC[C@H](NC(=O)CNC(=O)CNC(=O)CCCCC[C@H]5NC(=O)N[C@@H]5C)C(N)=O)nn4)c3cc2O)cc1)C(=O)[OH:2] 0.0 +HMN-DTB-heavy@Y 0.0 0.0 13C(4)15N(2)C(32)H(49)N(7)O(7) 0.0 User-added 0 [NH2:1][C@@H](Cc1ccc(OCc2cc3cccc(OCCCc4cn(CCCC[C@H](N[13C](=O)[13CH2][15NH][13C](=O)[13CH2][15NH]C(=O)CCCCC[C@H]5NC(=O)N[C@@H]5C)C(N)=O)nn4)c3cc2O)cc1)C(=O)[OH:2] 0.0 +HMN-DTB@Any_N-term 0.0 0.0 C(36)H(49)N(9)O(7) 0.0 User-added 0 [NH2:1]Cc1cc2cccc(OCCCc3cn(CCCC[C@H](NC(=O)CNC(=O)CNC(=O)CCCCC[C@H]4NC(=O)N[C@@H]4C)C(N)=O)nn3)c2cc1O 0.0 +HMN-DTB-heavy@Any_N-term 0.0 0.0 13C(4)15N(2)C(32)H(49)N(7)O(7) 0.0 User-added 0 [NH2:1]Cc1cc2cccc(OCCCc3cn(CCCC[C@H](N[13C](=O)[13CH2][15NH][13C](=O)[13CH2][15NH]C(=O)CCCCC[C@H]4NC(=O)N[C@@H]4C)C(N)=O)nn3)c2cc1O 0.0 +IA-DTB@C 0.0 0.0 C(28)H(46)N(10)O(6) 0.0 User-added 0 [NH2:1][C@@H](CSCC(=O)NCCCCc1cn(CCCC[C@H](NC(=O)CNC(=O)CNC(=O)CCCCC[C@H]2NC(=O)N[C@@H]2C)C(N)=O)nn1)C(=O)[OH:2] 0.0 +IA-DTB-heavy@C 0.0 0.0 13C(4)15N(2)C(24)H(46)N(8)O(6) 0.0 User-added 0 [NH2:1][C@@H](CSCC(=O)NCCCCc1cn(CCCC[C@H](N[13C](=O)[13CH2][15NH][13C](=O)[13CH2][15NH]C(=O)CCCCC[C@H]2NC(=O)N[C@@H]2C)C(N)=O)nn1)C(=O)[OH:2] 0.0 +IA-DTB@D 0.0 0.0 C(28)H(46)N(10)O(6) 0.0 User-added 0 [NH2:1][C@@H](CC(=O)OCC(=O)NCCCCc1cn(CCCC[C@H](NC(=O)CNC(=O)CNC(=O)CCCCC[C@H]2NC(=O)N[C@@H]2C)C(N)=O)nn1)C(=O)[OH:2] 0.0 +IA-DTB-heavy@D 0.0 0.0 13C(4)15N(2)C(24)H(46)N(8)O(6) 0.0 User-added 0 [NH2:1][C@@H](CC(=O)OCC(=O)NCCCCc1cn(CCCC[C@H](N[13C](=O)[13CH2][15NH][13C](=O)[13CH2][15NH]C(=O)CCCCC[C@H]2NC(=O)N[C@@H]2C)C(N)=O)nn1)C(=O)[OH:2] 0.0 +IA-DTB@E 0.0 0.0 C(28)H(46)N(10)O(6) 0.0 User-added 0 [NH2:1][C@@H](CCC(=O)OCC(=O)NCCCCc1cn(CCCC[C@H](NC(=O)CNC(=O)CNC(=O)CCCCC[C@H]2NC(=O)N[C@@H]2C)C(N)=O)nn1)C(=O)[OH:2] 0.0 +IA-DTB-heavy@E 0.0 0.0 13C(4)15N(2)C(24)H(46)N(8)O(6) 0.0 User-added 0 [NH2:1][C@@H](CCC(=O)OCC(=O)NCCCCc1cn(CCCC[C@H](N[13C](=O)[13CH2][15NH][13C](=O)[13CH2][15NH]C(=O)CCCCC[C@H]2NC(=O)N[C@@H]2C)C(N)=O)nn1)C(=O)[OH:2] 0.0 +IA-DTB@H 0.0 0.0 C(28)H(46)N(10)O(6) 0.0 User-added 0 [NH2:1][C@@H](Cc1cn(CC(=O)NCCCCc2cn(CCCC[C@H](NC(=O)CNC(=O)CNC(=O)CCCCC[C@H]3NC(=O)N[C@@H]3C)C(N)=O)nn2)cn1)C(=O)[OH:2] 0.0 +IA-DTB-heavy@H 0.0 0.0 13C(4)15N(2)C(24)H(46)N(8)O(6) 0.0 User-added 0 [NH2:1][C@@H](Cc1cn(CC(=O)NCCCCc2cn(CCCC[C@H](N[13C](=O)[13CH2][15NH][13C](=O)[13CH2][15NH]C(=O)CCCCC[C@H]3NC(=O)N[C@@H]3C)C(N)=O)nn2)cn1)C(=O)[OH:2] 0.0 +IA-DTB@K 0.0 0.0 C(28)H(46)N(10)O(6) 0.0 User-added 0 [NH2:1][C@@H](CCCCNCC(=O)NCCCCc1cn(CCCC[C@H](NC(=O)CNC(=O)CNC(=O)CCCCC[C@H]2NC(=O)N[C@@H]2C)C(N)=O)nn1)C(=O)[OH:2] 0.0 +IA-DTB-heavy@K 0.0 0.0 13C(4)15N(2)C(24)H(46)N(8)O(6) 0.0 User-added 0 [NH2:1][C@@H](CCCCNCC(=O)NCCCCc1cn(CCCC[C@H](N[13C](=O)[13CH2][15NH][13C](=O)[13CH2][15NH]C(=O)CCCCC[C@H]2NC(=O)N[C@@H]2C)C(N)=O)nn1)C(=O)[OH:2] 0.0 +IA-DTB@M 0.0 0.0 C(28)H(46)N(10)O(6) 0.0 User-added 0 [NH2:1][C@@H](CCS(C)=CC(=O)NCCCCc1cn(CCCC[C@H](NC(=O)CNC(=O)CNC(=O)CCCCC[C@H]2NC(=O)N[C@@H]2C)C(N)=O)nn1)C(=O)[OH:2] 0.0 +IA-DTB-heavy@M 0.0 0.0 13C(4)15N(2)C(24)H(46)N(8)O(6) 0.0 User-added 0 [NH2:1][C@@H](CCS(C)=CC(=O)NCCCCc1cn(CCCC[C@H](N[13C](=O)[13CH2][15NH][13C](=O)[13CH2][15NH]C(=O)CCCCC[C@H]2NC(=O)N[C@@H]2C)C(N)=O)nn1)C(=O)[OH:2] 0.0 +IA-DTB@S 0.0 0.0 C(28)H(46)N(10)O(6) 0.0 User-added 0 [NH2:1][C@@H](COCC(=O)NCCCCc1cn(CCCC[C@H](NC(=O)CNC(=O)CNC(=O)CCCCC[C@H]2NC(=O)N[C@@H]2C)C(N)=O)nn1)C(=O)[OH:2] 0.0 +IA-DTB-heavy@S 0.0 0.0 13C(4)15N(2)C(24)H(46)N(8)O(6) 0.0 User-added 0 [NH2:1][C@@H](COCC(=O)NCCCCc1cn(CCCC[C@H](N[13C](=O)[13CH2][15NH][13C](=O)[13CH2][15NH]C(=O)CCCCC[C@H]2NC(=O)N[C@@H]2C)C(N)=O)nn1)C(=O)[OH:2] 0.0 +IA-DTB@T 0.0 0.0 C(28)H(46)N(10)O(6) 0.0 User-added 0 [NH2:1][C@H](C(=O)[OH:2])[C@@H](C)OCC(=O)NCCCCc1cn(CCCC[C@H](NC(=O)CNC(=O)CNC(=O)CCCCC[C@H]2NC(=O)N[C@@H]2C)C(N)=O)nn1 0.0 +IA-DTB-heavy@T 0.0 0.0 13C(4)15N(2)C(24)H(46)N(8)O(6) 0.0 User-added 0 [NH2:1][C@H](C(=O)[OH:2])[C@@H](C)OCC(=O)NCCCCc1cn(CCCC[C@H](N[13C](=O)[13CH2][15NH][13C](=O)[13CH2][15NH]C(=O)CCCCC[C@H]2NC(=O)N[C@@H]2C)C(N)=O)nn1 0.0 +IA-DTB@Y 0.0 0.0 C(28)H(46)N(10)O(6) 0.0 User-added 0 [NH2:1][C@@H](Cc1ccc(OCC(=O)NCCCCc2cn(CCCC[C@H](NC(=O)CNC(=O)CNC(=O)CCCCC[C@H]3NC(=O)N[C@@H]3C)C(N)=O)nn2)cc1)C(=O)[OH:2] 0.0 +IA-DTB-heavy@Y 0.0 0.0 13C(4)15N(2)C(24)H(46)N(8)O(6) 0.0 User-added 0 [NH2:1][C@@H](Cc1ccc(OCC(=O)NCCCCc2cn(CCCC[C@H](N[13C](=O)[13CH2][15NH][13C](=O)[13CH2][15NH]C(=O)CCCCC[C@H]3NC(=O)N[C@@H]3C)C(N)=O)nn2)cc1)C(=O)[OH:2] 0.0 +IA-DTB@Any_N-term 0.0 0.0 C(28)H(46)N(10)O(6) 0.0 User-added 0 [NH2:1]CC(=O)NCCCCc1cn(CCCC[C@H](NC(=O)CNC(=O)CNC(=O)CCCCC[C@H]2NC(=O)N[C@@H]2C)C(N)=O)nn1 0.0 +IA-DTB-heavy@Any_N-term 0.0 0.0 13C(4)15N(2)C(24)H(46)N(8)O(6) 0.0 User-added 0 [NH2:1]CC(=O)NCCCCc1cn(CCCC[C@H](N[13C](=O)[13CH2][15NH][13C](=O)[13CH2][15NH]C(=O)CCCCC[C@H]2NC(=O)N[C@@H]2C)C(N)=O)nn1 0.0 +IA-DTB@Any_C-term 0.0 0.0 C(28)H(46)N(10)O(6) 0.0 User-added 0 [OH:2]CC(=O)NCCCCc1cn(CCCC[C@H](NC(=O)CNC(=O)CNC(=O)CCCCC[C@H]2NC(=O)N[C@@H]2C)C(N)=O)nn1 0.0 +IA-DTB-heavy@Any_C-term 0.0 0.0 13C(4)15N(2)C(24)H(46)N(8)O(6) 0.0 User-added 0 [OH:2]CC(=O)NCCCCc1cn(CCCC[C@H](N[13C](=O)[13CH2][15NH][13C](=O)[13CH2][15NH]C(=O)CCCCC[C@H]2NC(=O)N[C@@H]2C)C(N)=O)nn1 0.0 +Isx-DTB@D 0.0 0.0 C(37)H(54)N(10)O(7) 0.0 User-added 0 [NH2:1][C@@H](CC(=O)OC(=CC(=O)c1cccc(OCCCCc2cn(CCCC[C@H](NC(=O)CNC(=O)CNC(=O)CCCCC[C@H]3NC(=O)N[C@@H]3C)C(N)=O)nn2)c1)NCC)C(=O)[OH:2] 0.0 +Isx-DTB-heavy@D 0.0 0.0 13C(4)15N(2)C(33)H(54)N(8)O(7) 0.0 User-added 0 [NH2:1][C@@H](CC(=O)OC(=CC(=O)c1cccc(OCCCCc2cn(CCCC[C@H](N[13C](=O)[13CH2][15NH][13C](=O)[13CH2][15NH]C(=O)CCCCC[C@H]3NC(=O)N[C@@H]3C)C(N)=O)nn2)c1)NCC)C(=O)[OH:2] 0.0 +Isx-DTB@E 0.0 0.0 C(37)H(54)N(10)O(7) 0.0 User-added 0 [NH2:1][C@@H](CCC(=O)OC(=CC(=O)c1cccc(OCCCCc2cn(CCCC[C@H](NC(=O)CNC(=O)CNC(=O)CCCCC[C@H]3NC(=O)N[C@@H]3C)C(N)=O)nn2)c1)NCC)C(=O)[OH:2] 0.0 +Isx-DTB-heavy@E 0.0 0.0 13C(4)15N(2)C(33)H(54)N(8)O(7) 0.0 User-added 0 [NH2:1][C@@H](CCC(=O)OC(=CC(=O)c1cccc(OCCCCc2cn(CCCC[C@H](N[13C](=O)[13CH2][15NH][13C](=O)[13CH2][15NH]C(=O)CCCCC[C@H]3NC(=O)N[C@@H]3C)C(N)=O)nn2)c1)NCC)C(=O)[OH:2] 0.0 +Isx-DTB@H 0.0 0.0 C(37)H(54)N(10)O(7) 0.0 User-added 0 [NH2:1][C@@H](Cc1cn(C(=CC(=O)c2cccc(OCCCCc3cn(CCCC[C@H](NC(=O)CNC(=O)CNC(=O)CCCCC[C@H]4NC(=O)N[C@@H]4C)C(N)=O)nn3)c2)NCC)cn1)C(=O)[OH:2] 0.0 +Isx-DTB-heavy@H 0.0 0.0 13C(4)15N(2)C(33)H(54)N(8)O(7) 0.0 User-added 0 [NH2:1][C@@H](Cc1cn(C(=CC(=O)c2cccc(OCCCCc3cn(CCCC[C@H](N[13C](=O)[13CH2][15NH][13C](=O)[13CH2][15NH]C(=O)CCCCC[C@H]4NC(=O)N[C@@H]4C)C(N)=O)nn3)c2)NCC)cn1)C(=O)[OH:2] 0.0 +Isx-DTB@K 0.0 0.0 C(37)H(54)N(10)O(7) 0.0 User-added 0 [NH2:1][C@@H](CCCCNC(=CC(=O)c1cccc(OCCCCc2cn(CCCC[C@H](NC(=O)CNC(=O)CNC(=O)CCCCC[C@H]3NC(=O)N[C@@H]3C)C(N)=O)nn2)c1)NCC)C(=O)[OH:2] 0.0 +Isx-DTB-heavy@K 0.0 0.0 13C(4)15N(2)C(33)H(54)N(8)O(7) 0.0 User-added 0 [NH2:1][C@@H](CCCCNC(=CC(=O)c1cccc(OCCCCc2cn(CCCC[C@H](N[13C](=O)[13CH2][15NH][13C](=O)[13CH2][15NH]C(=O)CCCCC[C@H]3NC(=O)N[C@@H]3C)C(N)=O)nn2)c1)NCC)C(=O)[OH:2] 0.0 +Isx-DTB@Any_N-term 0.0 0.0 C(37)H(54)N(10)O(7) 0.0 User-added 0 [NH2:1]C(=CC(=O)c1cccc(OCCCCc2cn(CCCC[C@H](NC(=O)CNC(=O)CNC(=O)CCCCC[C@H]3NC(=O)N[C@@H]3C)C(N)=O)nn2)c1)NCC 0.0 +Isx-DTB-heavy@Any_N-term 0.0 0.0 13C(4)15N(2)C(33)H(54)N(8)O(7) 0.0 User-added 0 [NH2:1]C(=CC(=O)c1cccc(OCCCCc2cn(CCCC[C@H](N[13C](=O)[13CH2][15NH][13C](=O)[13CH2][15NH]C(=O)CCCCC[C@H]3NC(=O)N[C@@H]3C)C(N)=O)nn2)c1)NCC 0.0 +MI-DTB@C 0.0 0.0 C(32)H(51)N(11)O(9) 0.0 User-added 0 [NH2:1][C@@H](CSC(CC(=O)O)C(=O)NCCNC(=O)CCCc1cn(CCCC[C@H](NC(=O)CNC(=O)CNC(=O)CCCCC[C@H]2NC(=O)N[C@@H]2C)C(N)=O)nn1)C(=O)[OH:2] 0.0 +MI-DTB-heavy@C 0.0 0.0 13C(4)15N(2)C(28)H(51)N(9)O(9) 0.0 User-added 0 [NH2:1][C@@H](CSC(CC(=O)O)C(=O)NCCNC(=O)CCCc1cn(CCCC[C@H](N[13C](=O)[13CH2][15NH][13C](=O)[13CH2][15NH]C(=O)CCCCC[C@H]2NC(=O)N[C@@H]2C)C(N)=O)nn1)C(=O)[OH:2] 0.0 +MMP-DTB@C 0.0 0.0 C(30)H(44)N(10)O(8)S(1) 0.0 User-added 0 [NH2:1][C@@H](CSCc1cc(S(=O)(=O)NCc2cn(CCCC[C@H](NC(=O)CNC(=O)CNC(=O)CCCCC[C@H]3NC(=O)N[C@@H]3C)C(N)=O)nn2)ccc1O)C(=O)[OH:2] 0.0 +MMP-DTB-heavy@C 0.0 0.0 13C(4)15N(2)C(26)H(44)N(8)O(8)S(1) 0.0 User-added 0 [NH2:1][C@@H](CSCc1cc(S(=O)(=O)NCc2cn(CCCC[C@H](N[13C](=O)[13CH2][15NH][13C](=O)[13CH2][15NH]C(=O)CCCCC[C@H]3NC(=O)N[C@@H]3C)C(N)=O)nn2)ccc1O)C(=O)[OH:2] 0.0 +MMP-DTB@D 0.0 0.0 C(30)H(44)N(10)O(8)S(1) 0.0 User-added 0 [NH2:1][C@@H](CC(=O)OCc1cc(S(=O)(=O)NCc2cn(CCCC[C@H](NC(=O)CNC(=O)CNC(=O)CCCCC[C@H]3NC(=O)N[C@@H]3C)C(N)=O)nn2)ccc1O)C(=O)[OH:2] 0.0 +MMP-DTB-heavy@D 0.0 0.0 13C(4)15N(2)C(26)H(44)N(8)O(8)S(1) 0.0 User-added 0 [NH2:1][C@@H](CC(=O)OCc1cc(S(=O)(=O)NCc2cn(CCCC[C@H](N[13C](=O)[13CH2][15NH][13C](=O)[13CH2][15NH]C(=O)CCCCC[C@H]3NC(=O)N[C@@H]3C)C(N)=O)nn2)ccc1O)C(=O)[OH:2] 0.0 +MMP-DTB@E 0.0 0.0 C(30)H(44)N(10)O(8)S(1) 0.0 User-added 0 [NH2:1][C@@H](CCC(=O)OCc1cc(S(=O)(=O)NCc2cn(CCCC[C@H](NC(=O)CNC(=O)CNC(=O)CCCCC[C@H]3NC(=O)N[C@@H]3C)C(N)=O)nn2)ccc1O)C(=O)[OH:2] 0.0 +MMP-DTB-heavy@E 0.0 0.0 13C(4)15N(2)C(26)H(44)N(8)O(8)S(1) 0.0 User-added 0 [NH2:1][C@@H](CCC(=O)OCc1cc(S(=O)(=O)NCc2cn(CCCC[C@H](N[13C](=O)[13CH2][15NH][13C](=O)[13CH2][15NH]C(=O)CCCCC[C@H]3NC(=O)N[C@@H]3C)C(N)=O)nn2)ccc1O)C(=O)[OH:2] 0.0 +MMP-DTB@H 0.0 0.0 C(30)H(44)N(10)O(8)S(1) 0.0 User-added 0 [NH2:1][C@@H](Cc1cn(Cc2cc(S(=O)(=O)NCc3cn(CCCC[C@H](NC(=O)CNC(=O)CNC(=O)CCCCC[C@H]4NC(=O)N[C@@H]4C)C(N)=O)nn3)ccc2O)cn1)C(=O)[OH:2] 0.0 +MMP-DTB-heavy@H 0.0 0.0 13C(4)15N(2)C(26)H(44)N(8)O(8)S(1) 0.0 User-added 0 [NH2:1][C@@H](Cc1cn(Cc2cc(S(=O)(=O)NCc3cn(CCCC[C@H](N[13C](=O)[13CH2][15NH][13C](=O)[13CH2][15NH]C(=O)CCCCC[C@H]4NC(=O)N[C@@H]4C)C(N)=O)nn3)ccc2O)cn1)C(=O)[OH:2] 0.0 +MMP-DTB@K 0.0 0.0 C(30)H(44)N(10)O(8)S(1) 0.0 User-added 0 [NH2:1][C@@H](CCCCNCc1cc(S(=O)(=O)NCc2cn(CCCC[C@H](NC(=O)CNC(=O)CNC(=O)CCCCC[C@H]3NC(=O)N[C@@H]3C)C(N)=O)nn2)ccc1O)C(=O)[OH:2] 0.0 +MMP-DTB-heavy@K 0.0 0.0 13C(4)15N(2)C(26)H(44)N(8)O(8)S(1) 0.0 User-added 0 [NH2:1][C@@H](CCCCNCc1cc(S(=O)(=O)NCc2cn(CCCC[C@H](N[13C](=O)[13CH2][15NH][13C](=O)[13CH2][15NH]C(=O)CCCCC[C@H]3NC(=O)N[C@@H]3C)C(N)=O)nn2)ccc1O)C(=O)[OH:2] 0.0 +MMP-DTB@S 0.0 0.0 C(30)H(44)N(10)O(8)S(1) 0.0 User-added 0 [NH2:1][C@@H](COCc1cc(S(=O)(=O)NCc2cn(CCCC[C@H](NC(=O)CNC(=O)CNC(=O)CCCCC[C@H]3NC(=O)N[C@@H]3C)C(N)=O)nn2)ccc1O)C(=O)[OH:2] 0.0 +MMP-DTB-heavy@S 0.0 0.0 13C(4)15N(2)C(26)H(44)N(8)O(8)S(1) 0.0 User-added 0 [NH2:1][C@@H](COCc1cc(S(=O)(=O)NCc2cn(CCCC[C@H](N[13C](=O)[13CH2][15NH][13C](=O)[13CH2][15NH]C(=O)CCCCC[C@H]3NC(=O)N[C@@H]3C)C(N)=O)nn2)ccc1O)C(=O)[OH:2] 0.0 +MMP-DTB@T 0.0 0.0 C(30)H(44)N(10)O(8)S(1) 0.0 User-added 0 [NH2:1][C@H](C(=O)[OH:2])[C@@H](C)OCc1cc(S(=O)(=O)NCc2cn(CCCC[C@H](NC(=O)CNC(=O)CNC(=O)CCCCC[C@H]3NC(=O)N[C@@H]3C)C(N)=O)nn2)ccc1O 0.0 +MMP-DTB-heavy@T 0.0 0.0 13C(4)15N(2)C(26)H(44)N(8)O(8)S(1) 0.0 User-added 0 [NH2:1][C@H](C(=O)[OH:2])[C@@H](C)OCc1cc(S(=O)(=O)NCc2cn(CCCC[C@H](N[13C](=O)[13CH2][15NH][13C](=O)[13CH2][15NH]C(=O)CCCCC[C@H]3NC(=O)N[C@@H]3C)C(N)=O)nn2)ccc1O 0.0 +MMP-DTB@W 0.0 0.0 C(30)H(44)N(10)O(8)S(1) 0.0 User-added 0 [NH2:1][C@@H](CC12Cc3cc(S(=O)(=O)NCc4cn(CCCC[C@H](NC(=O)CNC(=O)CNC(=O)CCCCC[C@H]5NC(=O)N[C@@H]5C)C(N)=O)nn4)ccc3OC1Nc1ccccc12)C(=O)[OH:2] 0.0 +MMP-DTB-heavy@W 0.0 0.0 13C(4)15N(2)C(26)H(44)N(8)O(8)S(1) 0.0 User-added 0 [NH2:1][C@@H](CC12Cc3cc(S(=O)(=O)NCc4cn(CCCC[C@H](N[13C](=O)[13CH2][15NH][13C](=O)[13CH2][15NH]C(=O)CCCCC[C@H]5NC(=O)N[C@@H]5C)C(N)=O)nn4)ccc3OC1Nc1ccccc12)C(=O)[OH:2] 0.0 +MMP-DTB@Y 0.0 0.0 C(30)H(44)N(10)O(8)S(1) 0.0 User-added 0 [NH2:1][C@@H](Cc1ccc(OCc2cc(S(=O)(=O)NCc3cn(CCCC[C@H](NC(=O)CNC(=O)CNC(=O)CCCCC[C@H]4NC(=O)N[C@@H]4C)C(N)=O)nn3)ccc2O)cc1)C(=O)[OH:2] 0.0 +MMP-DTB-heavy@Y 0.0 0.0 13C(4)15N(2)C(26)H(44)N(8)O(8)S(1) 0.0 User-added 0 [NH2:1][C@@H](Cc1ccc(OCc2cc(S(=O)(=O)NCc3cn(CCCC[C@H](N[13C](=O)[13CH2][15NH][13C](=O)[13CH2][15NH]C(=O)CCCCC[C@H]4NC(=O)N[C@@H]4C)C(N)=O)nn3)ccc2O)cc1)C(=O)[OH:2] 0.0 +MMP-DTB@Any_N-term 0.0 0.0 C(30)H(44)N(10)O(8)S(1) 0.0 User-added 0 [NH2:1]Cc1cc(S(=O)(=O)NCc2cn(CCCC[C@H](NC(=O)CNC(=O)CNC(=O)CCCCC[C@H]3NC(=O)N[C@@H]3C)C(N)=O)nn2)ccc1O 0.0 +MMP-DTB-heavy@Any_N-term 0.0 0.0 13C(4)15N(2)C(26)H(44)N(8)O(8)S(1) 0.0 User-added 0 [NH2:1]Cc1cc(S(=O)(=O)NCc2cn(CCCC[C@H](N[13C](=O)[13CH2][15NH][13C](=O)[13CH2][15NH]C(=O)CCCCC[C@H]3NC(=O)N[C@@H]3C)C(N)=O)nn2)ccc1O 0.0 +MSBT-DTB@C 0.0 0.0 C(31)H(41)N(11)O(6)S(1) 0.0 User-added 0 [NH2:1][C@@H](CSc1nc2ccc(C(=O)NCc3cn(CCCC[C@H](NC(=O)CNC(=O)CNC(=O)CCCCC[C@H]4NC(=O)N[C@@H]4C)C(N)=O)nn3)cc2s1)C(=O)[OH:2] 0.0 +MSBT-DTB-heavy@C 0.0 0.0 13C(4)15N(2)C(27)H(41)N(9)O(6)S(1) 0.0 User-added 0 [NH2:1][C@@H](CSc1nc2ccc(C(=O)NCc3cn(CCCC[C@H](N[13C](=O)[13CH2][15NH][13C](=O)[13CH2][15NH]C(=O)CCCCC[C@H]4NC(=O)N[C@@H]4C)C(N)=O)nn3)cc2s1)C(=O)[OH:2] 0.0 +MSBT-DTB@K 0.0 0.0 C(31)H(41)N(11)O(6)S(1) 0.0 User-added 0 [NH2:1][C@@H](CCCCNc1nc2ccc(C(=O)NCc3cn(CCCC[C@H](NC(=O)CNC(=O)CNC(=O)CCCCC[C@H]4NC(=O)N[C@@H]4C)C(N)=O)nn3)cc2s1)C(=O)[OH:2] 0.0 +MSBT-DTB-heavy@K 0.0 0.0 13C(4)15N(2)C(27)H(41)N(9)O(6)S(1) 0.0 User-added 0 [NH2:1][C@@H](CCCCNc1nc2ccc(C(=O)NCc3cn(CCCC[C@H](N[13C](=O)[13CH2][15NH][13C](=O)[13CH2][15NH]C(=O)CCCCC[C@H]4NC(=O)N[C@@H]4C)C(N)=O)nn3)cc2s1)C(=O)[OH:2] 0.0 +MSBT-DTB@Y 0.0 0.0 C(31)H(41)N(11)O(6)S(1) 0.0 User-added 0 [NH2:1][C@@H](Cc1ccc(Oc2nc3ccc(C(=O)NCc4cn(CCCC[C@H](NC(=O)CNC(=O)CNC(=O)CCCCC[C@H]5NC(=O)N[C@@H]5C)C(N)=O)nn4)cc3s2)cc1)C(=O)[OH:2] 0.0 +MSBT-DTB-heavy@Y 0.0 0.0 13C(4)15N(2)C(27)H(41)N(9)O(6)S(1) 0.0 User-added 0 [NH2:1][C@@H](Cc1ccc(Oc2nc3ccc(C(=O)NCc4cn(CCCC[C@H](N[13C](=O)[13CH2][15NH][13C](=O)[13CH2][15NH]C(=O)CCCCC[C@H]5NC(=O)N[C@@H]5C)C(N)=O)nn4)cc3s2)cc1)C(=O)[OH:2] 0.0 +MSOD-DTB@C 0.0 0.0 C(31)H(41)N(11)O(7) 0.0 User-added 0 [NH2:1][C@@H](CSc1nnc(-c2ccc(OCc3cn(CCCC[C@H](NC(=O)CNC(=O)CNC(=O)CCCCC[C@H]4NC(=O)N[C@@H]4C)C(N)=O)nn3)cc2)o1)C(=O)[OH:2] 0.0 +MSOD-DTB-heavy@C 0.0 0.0 13C(4)15N(2)C(27)H(41)N(9)O(7) 0.0 User-added 0 [NH2:1][C@@H](CSc1nnc(-c2ccc(OCc3cn(CCCC[C@H](N[13C](=O)[13CH2][15NH][13C](=O)[13CH2][15NH]C(=O)CCCCC[C@H]4NC(=O)N[C@@H]4C)C(N)=O)nn3)cc2)o1)C(=O)[OH:2] 0.0 +MSOD-DTB@H 0.0 0.0 C(31)H(41)N(11)O(7) 0.0 User-added 0 [NH2:1][C@@H](Cc1cn(-c2nnc(-c3ccc(OCc4cn(CCCC[C@H](NC(=O)CNC(=O)CNC(=O)CCCCC[C@H]5NC(=O)N[C@@H]5C)C(N)=O)nn4)cc3)o2)cn1)C(=O)[OH:2] 0.0 +MSOD-DTB-heavy@H 0.0 0.0 13C(4)15N(2)C(27)H(41)N(9)O(7) 0.0 User-added 0 [NH2:1][C@@H](Cc1cn(-c2nnc(-c3ccc(OCc4cn(CCCC[C@H](N[13C](=O)[13CH2][15NH][13C](=O)[13CH2][15NH]C(=O)CCCCC[C@H]5NC(=O)N[C@@H]5C)C(N)=O)nn4)cc3)o2)cn1)C(=O)[OH:2] 0.0 +MSOD-DTB@K 0.0 0.0 C(31)H(41)N(11)O(7) 0.0 User-added 0 [NH2:1][C@@H](CCCCNc1nnc(-c2ccc(OCc3cn(CCCC[C@H](NC(=O)CNC(=O)CNC(=O)CCCCC[C@H]4NC(=O)N[C@@H]4C)C(N)=O)nn3)cc2)o1)C(=O)[OH:2] 0.0 +MSOD-DTB-heavy@K 0.0 0.0 13C(4)15N(2)C(27)H(41)N(9)O(7) 0.0 User-added 0 [NH2:1][C@@H](CCCCNc1nnc(-c2ccc(OCc3cn(CCCC[C@H](N[13C](=O)[13CH2][15NH][13C](=O)[13CH2][15NH]C(=O)CCCCC[C@H]4NC(=O)N[C@@H]4C)C(N)=O)nn3)cc2)o1)C(=O)[OH:2] 0.0 +MSOD-DTB@Y 0.0 0.0 C(31)H(41)N(11)O(7) 0.0 User-added 0 [NH2:1][C@@H](Cc1ccc(Oc2nnc(-c3ccc(OCc4cn(CCCC[C@H](NC(=O)CNC(=O)CNC(=O)CCCCC[C@H]5NC(=O)N[C@@H]5C)C(N)=O)nn4)cc3)o2)cc1)C(=O)[OH:2] 0.0 +MSOD-DTB-heavy@Y 0.0 0.0 13C(4)15N(2)C(27)H(41)N(9)O(7) 0.0 User-added 0 [NH2:1][C@@H](Cc1ccc(Oc2nnc(-c3ccc(OCc4cn(CCCC[C@H](N[13C](=O)[13CH2][15NH][13C](=O)[13CH2][15NH]C(=O)CCCCC[C@H]5NC(=O)N[C@@H]5C)C(N)=O)nn4)cc3)o2)cc1)C(=O)[OH:2] 0.0 +MST-DTB@C 0.0 0.0 C(30)H(41)N(13)O(6) 0.0 User-added 0 [NH2:1][C@@H](CSc1nnnn1-c1ccc(OCc2cn(CCCC[C@H](NC(=O)CNC(=O)CNC(=O)CCCCC[C@H]3NC(=O)N[C@@H]3C)C(N)=O)nn2)cc1)C(=O)[OH:2] 0.0 +MST-DTB-heavy@C 0.0 0.0 13C(4)15N(2)C(26)H(41)N(11)O(6) 0.0 User-added 0 [NH2:1][C@@H](CSc1nnnn1-c1ccc(OCc2cn(CCCC[C@H](N[13C](=O)[13CH2][15NH][13C](=O)[13CH2][15NH]C(=O)CCCCC[C@H]3NC(=O)N[C@@H]3C)C(N)=O)nn2)cc1)C(=O)[OH:2] 0.0 +MST-DTB@K 0.0 0.0 C(30)H(41)N(13)O(6) 0.0 User-added 0 [NH2:1][C@@H](CCCCNc1nnnn1-c1ccc(OCc2cn(CCCC[C@H](NC(=O)CNC(=O)CNC(=O)CCCCC[C@H]3NC(=O)N[C@@H]3C)C(N)=O)nn2)cc1)C(=O)[OH:2] 0.0 +MST-DTB-heavy@K 0.0 0.0 13C(4)15N(2)C(26)H(41)N(11)O(6) 0.0 User-added 0 [NH2:1][C@@H](CCCCNc1nnnn1-c1ccc(OCc2cn(CCCC[C@H](N[13C](=O)[13CH2][15NH][13C](=O)[13CH2][15NH]C(=O)CCCCC[C@H]3NC(=O)N[C@@H]3C)C(N)=O)nn2)cc1)C(=O)[OH:2] 0.0 +MST-DTB@Y 0.0 0.0 C(30)H(41)N(13)O(6) 0.0 User-added 0 [NH2:1][C@@H](Cc1ccc(Oc2nnnn2-c2ccc(OCc3cn(CCCC[C@H](NC(=O)CNC(=O)CNC(=O)CCCCC[C@H]4NC(=O)N[C@@H]4C)C(N)=O)nn3)cc2)cc1)C(=O)[OH:2] 0.0 +MST-DTB-heavy@Y 0.0 0.0 13C(4)15N(2)C(26)H(41)N(11)O(6) 0.0 User-added 0 [NH2:1][C@@H](Cc1ccc(Oc2nnnn2-c2ccc(OCc3cn(CCCC[C@H](N[13C](=O)[13CH2][15NH][13C](=O)[13CH2][15NH]C(=O)CCCCC[C@H]4NC(=O)N[C@@H]4C)C(N)=O)nn3)cc2)cc1)C(=O)[OH:2] 0.0 +MeTet-DTB@C 0.0 0.0 C(32)H(46)N(12)O(6) 0.0 User-added 0 [NH2:1][C@@H](CSC(C)=NNc1ccc(C(=O)NCc2cn(CCCC[C@H](NC(=O)CNC(=O)CNC(=O)CCCCC[C@H]3NC(=O)N[C@@H]3C)C(N)=O)nn2)cc1)C(=O)[OH:2] 0.0 +MeTet-DTB-heavy@C 0.0 0.0 13C(4)15N(2)C(28)H(46)N(10)O(6) 0.0 User-added 0 [NH2:1][C@@H](CSC(C)=NNc1ccc(C(=O)NCc2cn(CCCC[C@H](N[13C](=O)[13CH2][15NH][13C](=O)[13CH2][15NH]C(=O)CCCCC[C@H]3NC(=O)N[C@@H]3C)C(N)=O)nn2)cc1)C(=O)[OH:2] 0.0 +MeTet-DTB@D 0.0 0.0 C(32)H(46)N(12)O(6) 0.0 User-added 0 [NH2:1][C@@H](CC(=O)N(NC(C)=O)c1ccc(C(=O)NCc2cn(CCCC[C@H](NC(=O)CNC(=O)CNC(=O)CCCCC[C@H]3NC(=O)N[C@@H]3C)C(N)=O)nn2)cc1)C(=O)[OH:2] 0.0 +MeTet-DTB-heavy@D 0.0 0.0 13C(4)15N(2)C(28)H(46)N(10)O(6) 0.0 User-added 0 [NH2:1][C@@H](CC(=O)N(NC(C)=O)c1ccc(C(=O)NCc2cn(CCCC[C@H](N[13C](=O)[13CH2][15NH][13C](=O)[13CH2][15NH]C(=O)CCCCC[C@H]3NC(=O)N[C@@H]3C)C(N)=O)nn2)cc1)C(=O)[OH:2] 0.0 +MeTet-DTB@E 0.0 0.0 C(32)H(46)N(12)O(6) 0.0 User-added 0 [NH2:1][C@@H](CCC(=O)N(NC(C)=O)c1ccc(C(=O)NCc2cn(CCCC[C@H](NC(=O)CNC(=O)CNC(=O)CCCCC[C@H]3NC(=O)N[C@@H]3C)C(N)=O)nn2)cc1)C(=O)[OH:2] 0.0 +MeTet-DTB-heavy@E 0.0 0.0 13C(4)15N(2)C(28)H(46)N(10)O(6) 0.0 User-added 0 [NH2:1][C@@H](CCC(=O)N(NC(C)=O)c1ccc(C(=O)NCc2cn(CCCC[C@H](N[13C](=O)[13CH2][15NH][13C](=O)[13CH2][15NH]C(=O)CCCCC[C@H]3NC(=O)N[C@@H]3C)C(N)=O)nn2)cc1)C(=O)[OH:2] 0.0 +MeTet-DTB@K 0.0 0.0 C(32)H(46)N(12)O(6) 0.0 User-added 0 [NH2:1][C@@H](CCCCNC(C)=NNc1ccc(C(=O)NCc2cn(CCCC[C@H](NC(=O)CNC(=O)CNC(=O)CCCCC[C@H]3NC(=O)N[C@@H]3C)C(N)=O)nn2)cc1)C(=O)[OH:2] 0.0 +MeTet-DTB-heavy@K 0.0 0.0 13C(4)15N(2)C(28)H(46)N(10)O(6) 0.0 User-added 0 [NH2:1][C@@H](CCCCNC(C)=NNc1ccc(C(=O)NCc2cn(CCCC[C@H](N[13C](=O)[13CH2][15NH][13C](=O)[13CH2][15NH]C(=O)CCCCC[C@H]3NC(=O)N[C@@H]3C)C(N)=O)nn2)cc1)C(=O)[OH:2] 0.0 +MeTet-DTB@S 0.0 0.0 C(32)H(46)N(12)O(6) 0.0 User-added 0 [NH2:1][C@@H](COC(C)=NNc1ccc(C(=O)NCc2cn(CCCC[C@H](NC(=O)CNC(=O)CNC(=O)CCCCC[C@H]3NC(=O)N[C@@H]3C)C(N)=O)nn2)cc1)C(=O)[OH:2] 0.0 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[NH:2](NC(C)=O)c1ccc(C(=O)NCc2cn(CCCC[C@H](N[13C](=O)[13CH2][15NH][13C](=O)[13CH2][15NH]C(=O)CCCCC[C@H]3NC(=O)N[C@@H]3C)C(N)=O)nn2)cc1 0.0 +OxMet2-DTB@C 0.0 0.0 C(29)H(47)N(11)O(7) 0.0 User-added 0 [NH2:1][C@@H](CSNC(=O)N1CCC(OCc2cn(CCCC[C@H](NC(=O)CNC(=O)CNC(=O)CCCCC[C@H]3NC(=O)N[C@@H]3C)C(N)=O)nn2)CC1)C(=O)[OH:2] 0.0 +OxMet2-DTB-heavy@C 0.0 0.0 13C(4)15N(2)C(25)H(47)N(9)O(7) 0.0 User-added 0 [NH2:1][C@@H](CSNC(=O)N1CCC(OCc2cn(CCCC[C@H](N[13C](=O)[13CH2][15NH][13C](=O)[13CH2][15NH]C(=O)CCCCC[C@H]3NC(=O)N[C@@H]3C)C(N)=O)nn2)CC1)C(=O)[OH:2] 0.0 +OxMet2-DTB@M 0.0 0.0 C(29)H(47)N(11)O(7) 0.0 User-added 0 [NH2:1][C@@H](CCS(C)=NC(=O)N1CCC(OCc2cn(CCCC[C@H](NC(=O)CNC(=O)CNC(=O)CCCCC[C@H]3NC(=O)N[C@@H]3C)C(N)=O)nn2)CC1)C(=O)[OH:2] 0.0 +OxMet2-DTB-heavy@M 0.0 0.0 13C(4)15N(2)C(25)H(47)N(9)O(7) 0.0 User-added 0 [NH2:1][C@@H](CCS(C)=NC(=O)N1CCC(OCc2cn(CCCC[C@H](N[13C](=O)[13CH2][15NH][13C](=O)[13CH2][15NH]C(=O)CCCCC[C@H]3NC(=O)N[C@@H]3C)C(N)=O)nn2)CC1)C(=O)[OH:2] 0.0 +PCA-DTB@K 0.0 0.0 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+STP-DTB@S 0.0 0.0 C(25)H(39)N(9)O(6) 0.0 User-added 0 [NH2:1][C@@H](COC(=O)CCc1cn(CCCC[C@H](NC(=O)CNC(=O)CNC(=O)CCCCC[C@H]2NC(=O)N[C@@H]2C)C(N)=O)nn1)C(=O)[OH:2] 0.0 +STP-DTB-heavy@S 0.0 0.0 13C(4)15N(2)C(21)H(39)N(7)O(6) 0.0 User-added 0 [NH2:1][C@@H](COC(=O)CCc1cn(CCCC[C@H](N[13C](=O)[13CH2][15NH][13C](=O)[13CH2][15NH]C(=O)CCCCC[C@H]2NC(=O)N[C@@H]2C)C(N)=O)nn1)C(=O)[OH:2] 0.0 +STP-DTB@T 0.0 0.0 C(25)H(39)N(9)O(6) 0.0 User-added 0 [NH2:1][C@H](C(=O)[OH:2])[C@@H](C)OC(=O)CCc1cn(CCCC[C@H](NC(=O)CNC(=O)CNC(=O)CCCCC[C@H]2NC(=O)N[C@@H]2C)C(N)=O)nn1 0.0 +STP-DTB-heavy@T 0.0 0.0 13C(4)15N(2)C(21)H(39)N(7)O(6) 0.0 User-added 0 [NH2:1][C@H](C(=O)[OH:2])[C@@H](C)OC(=O)CCc1cn(CCCC[C@H](N[13C](=O)[13CH2][15NH][13C](=O)[13CH2][15NH]C(=O)CCCCC[C@H]2NC(=O)N[C@@H]2C)C(N)=O)nn1 0.0 +STP-DTB@Y 0.0 0.0 C(25)H(39)N(9)O(6) 0.0 User-added 0 [NH2:1][C@@H](Cc1ccc(OC(=O)CCc2cn(CCCC[C@H](NC(=O)CNC(=O)CNC(=O)CCCCC[C@H]3NC(=O)N[C@@H]3C)C(N)=O)nn2)cc1)C(=O)[OH:2] 0.0 +STP-DTB-heavy@Y 0.0 0.0 13C(4)15N(2)C(21)H(39)N(7)O(6) 0.0 User-added 0 [NH2:1][C@@H](Cc1ccc(OC(=O)CCc2cn(CCCC[C@H](N[13C](=O)[13CH2][15NH][13C](=O)[13CH2][15NH]C(=O)CCCCC[C@H]3NC(=O)N[C@@H]3C)C(N)=O)nn2)cc1)C(=O)[OH:2] 0.0 +STP-DTB@Any_N-term 0.0 0.0 C(25)H(39)N(9)O(6) 0.0 User-added 0 [NH2:1]C(=O)CCc1cn(CCCC[C@H](NC(=O)CNC(=O)CNC(=O)CCCCC[C@H]2NC(=O)N[C@@H]2C)C(N)=O)nn1 0.0 +STP-DTB-heavy@Any_N-term 0.0 0.0 13C(4)15N(2)C(21)H(39)N(7)O(6) 0.0 User-added 0 [NH2:1]C(=O)CCc1cn(CCCC[C@H](N[13C](=O)[13CH2][15NH][13C](=O)[13CH2][15NH]C(=O)CCCCC[C@H]2NC(=O)N[C@@H]2C)C(N)=O)nn1 0.0 +SuTEx2-DTB@K 0.0 0.0 C(30)H(42)N(10)O(8)S(1) 0.0 User-added 0 [NH2:1][C@@H](CCCCNS(=O)(=O)c1ccc(C(=O)NCc2cn(CCCC[C@H](NC(=O)CNC(=O)CNC(=O)CCCCC[C@H]3NC(=O)N[C@@H]3C)C(N)=O)nn2)cc1)C(=O)[OH:2] 0.0 +SuTEx2-DTB-heavy@K 0.0 0.0 13C(4)15N(2)C(26)H(42)N(8)O(8)S(1) 0.0 User-added 0 [NH2:1][C@@H](CCCCNS(=O)(=O)c1ccc(C(=O)NCc2cn(CCCC[C@H](N[13C](=O)[13CH2][15NH][13C](=O)[13CH2][15NH]C(=O)CCCCC[C@H]3NC(=O)N[C@@H]3C)C(N)=O)nn2)cc1)C(=O)[OH:2] 0.0 +SuTEx2-DTB@S 0.0 0.0 C(30)H(42)N(10)O(8)S(1) 0.0 User-added 0 [NH2:1][C@@H](COS(=O)(=O)c1ccc(C(=O)NCc2cn(CCCC[C@H](NC(=O)CNC(=O)CNC(=O)CCCCC[C@H]3NC(=O)N[C@@H]3C)C(N)=O)nn2)cc1)C(=O)[OH:2] 0.0 +SuTEx2-DTB-heavy@S 0.0 0.0 13C(4)15N(2)C(26)H(42)N(8)O(8)S(1) 0.0 User-added 0 [NH2:1][C@@H](COS(=O)(=O)c1ccc(C(=O)NCc2cn(CCCC[C@H](N[13C](=O)[13CH2][15NH][13C](=O)[13CH2][15NH]C(=O)CCCCC[C@H]3NC(=O)N[C@@H]3C)C(N)=O)nn2)cc1)C(=O)[OH:2] 0.0 +SuTEx2-DTB@T 0.0 0.0 C(30)H(42)N(10)O(8)S(1) 0.0 User-added 0 [NH2:1][C@H](C(=O)[OH:2])[C@@H](C)OS(=O)(=O)c1ccc(C(=O)NCc2cn(CCCC[C@H](NC(=O)CNC(=O)CNC(=O)CCCCC[C@H]3NC(=O)N[C@@H]3C)C(N)=O)nn2)cc1 0.0 +SuTEx2-DTB-heavy@T 0.0 0.0 13C(4)15N(2)C(26)H(42)N(8)O(8)S(1) 0.0 User-added 0 [NH2:1][C@H](C(=O)[OH:2])[C@@H](C)OS(=O)(=O)c1ccc(C(=O)NCc2cn(CCCC[C@H](N[13C](=O)[13CH2][15NH][13C](=O)[13CH2][15NH]C(=O)CCCCC[C@H]3NC(=O)N[C@@H]3C)C(N)=O)nn2)cc1 0.0 +SuTEx2-DTB@Y 0.0 0.0 C(30)H(42)N(10)O(8)S(1) 0.0 User-added 0 [NH2:1][C@@H](Cc1ccc(OS(=O)(=O)c2ccc(C(=O)NCc3cn(CCCC[C@H](NC(=O)CNC(=O)CNC(=O)CCCCC[C@H]4NC(=O)N[C@@H]4C)C(N)=O)nn3)cc2)cc1)C(=O)[OH:2] 0.0 +SuTEx2-DTB-heavy@Y 0.0 0.0 13C(4)15N(2)C(26)H(42)N(8)O(8)S(1) 0.0 User-added 0 [NH2:1][C@@H](Cc1ccc(OS(=O)(=O)c2ccc(C(=O)NCc3cn(CCCC[C@H](N[13C](=O)[13CH2][15NH][13C](=O)[13CH2][15NH]C(=O)CCCCC[C@H]4NC(=O)N[C@@H]4C)C(N)=O)nn3)cc2)cc1)C(=O)[OH:2] 0.0 +Ts-DTB@C 0.0 0.0 C(24)H(39)N(9)O(5) 0.0 User-added 0 [NH2:1][C@@H](CSCCc1cn(CCCC[C@H](NC(=O)CNC(=O)CNC(=O)CCCCC[C@H]2NC(=O)N[C@@H]2C)C(N)=O)nn1)C(=O)[OH:2] 0.0 +Ts-DTB-heavy@C 0.0 0.0 13C(4)15N(2)C(20)H(39)N(7)O(5) 0.0 User-added 0 [NH2:1][C@@H](CSCCc1cn(CCCC[C@H](N[13C](=O)[13CH2][15NH][13C](=O)[13CH2][15NH]C(=O)CCCCC[C@H]2NC(=O)N[C@@H]2C)C(N)=O)nn1)C(=O)[OH:2] 0.0 +Ts-DTB@D 0.0 0.0 C(24)H(39)N(9)O(5) 0.0 User-added 0 [NH2:1][C@@H](CC(=O)OCCc1cn(CCCC[C@H](NC(=O)CNC(=O)CNC(=O)CCCCC[C@H]2NC(=O)N[C@@H]2C)C(N)=O)nn1)C(=O)[OH:2] 0.0 +Ts-DTB-heavy@D 0.0 0.0 13C(4)15N(2)C(20)H(39)N(7)O(5) 0.0 User-added 0 [NH2:1][C@@H](CC(=O)OCCc1cn(CCCC[C@H](N[13C](=O)[13CH2][15NH][13C](=O)[13CH2][15NH]C(=O)CCCCC[C@H]2NC(=O)N[C@@H]2C)C(N)=O)nn1)C(=O)[OH:2] 0.0 +Ts-DTB@E 0.0 0.0 C(24)H(39)N(9)O(5) 0.0 User-added 0 [NH2:1][C@@H](CCC(=O)OCCc1cn(CCCC[C@H](NC(=O)CNC(=O)CNC(=O)CCCCC[C@H]2NC(=O)N[C@@H]2C)C(N)=O)nn1)C(=O)[OH:2] 0.0 +Ts-DTB-heavy@E 0.0 0.0 13C(4)15N(2)C(20)H(39)N(7)O(5) 0.0 User-added 0 [NH2:1][C@@H](CCC(=O)OCCc1cn(CCCC[C@H](N[13C](=O)[13CH2][15NH][13C](=O)[13CH2][15NH]C(=O)CCCCC[C@H]2NC(=O)N[C@@H]2C)C(N)=O)nn1)C(=O)[OH:2] 0.0 +Ts-DTB@H 0.0 0.0 C(24)H(39)N(9)O(5) 0.0 User-added 0 [NH2:1][C@@H](Cc1cn(CCc2cn(CCCC[C@H](NC(=O)CNC(=O)CNC(=O)CCCCC[C@H]3NC(=O)N[C@@H]3C)C(N)=O)nn2)cn1)C(=O)[OH:2] 0.0 +Ts-DTB-heavy@H 0.0 0.0 13C(4)15N(2)C(20)H(39)N(7)O(5) 0.0 User-added 0 [NH2:1][C@@H](Cc1cn(CCc2cn(CCCC[C@H](N[13C](=O)[13CH2][15NH][13C](=O)[13CH2][15NH]C(=O)CCCCC[C@H]3NC(=O)N[C@@H]3C)C(N)=O)nn2)cn1)C(=O)[OH:2] 0.0 +oNBA-DTB@K 0.0 0.0 C(31)H(41)N(11)O(7) 0.0 User-added 0 [NH2:1][C@@H](CCCCn1[nH]c2cc(C(=O)NCc3cn(CCCC[C@H](NC(=O)CNC(=O)CNC(=O)CCCCC[C@H]4NC(=O)N[C@@H]4C)C(N)=O)nn3)ccc2c1=O)C(=O)[OH:2] 0.0 +oNBA-DTB-heavy@K 0.0 0.0 13C(4)15N(2)C(27)H(41)N(9)O(7) 0.0 User-added 0 [NH2:1][C@@H](CCCCn1[nH]c2cc(C(=O)NCc3cn(CCCC[C@H](N[13C](=O)[13CH2][15NH][13C](=O)[13CH2][15NH]C(=O)CCCCC[C@H]4NC(=O)N[C@@H]4C)C(N)=O)nn3)ccc2c1=O)C(=O)[OH:2] 0.0 +oNBA-DTB@Any_N-term 0.0 0.0 C(31)H(41)N(11)O(7) 0.0 User-added 0 [nH:1]1[nH]c2cc(C(=O)NCc3cn(CCCC[C@H](NC(=O)CNC(=O)CNC(=O)CCCCC[C@H]4NC(=O)N[C@@H]4C)C(N)=O)nn3)ccc2c1=O 0.0 +oNBA-DTB-heavy@Any_N-term 0.0 0.0 13C(4)15N(2)C(27)H(41)N(9)O(7) 0.0 User-added 0 [nH:1]1[nH]c2cc(C(=O)NCc3cn(CCCC[C@H](N[13C](=O)[13CH2][15NH][13C](=O)[13CH2][15NH]C(=O)CCCCC[C@H]4NC(=O)N[C@@H]4C)C(N)=O)nn3)ccc2c1=O 0.0 diff --git a/alphabase/smiles/adding_smiles.py b/alphabase/smiles/adding_smiles.py index 6767b411..dbe8f1a9 100644 --- a/alphabase/smiles/adding_smiles.py +++ b/alphabase/smiles/adding_smiles.py @@ -110,89 +110,89 @@ def process_modifications( n_term_modifications = { - "mTRAQ@Any_N-term": "C(=O)CN1CCN(CC1)C", - "mTRAQ:13C(3)15N(1)@Any_N-term": "C(=O)[13C]([H])([H])[15N]1[13C]([H])([H])[13C]([H])([H])N(CC1)C", - "mTRAQ:13C(6)15N(2)@Any_N-term": "C(=O)[13C]([H])([H])[15N]1[13C]([H])([H])[13C]([H])([H])[15N]([13C]([H])([H])[13C]1([H])([H]))[13C]([H])([H])([H])", - "Acetyl@Any_N-term": "CC(=O)[Lv]", - "Acetyl@Protein_N-term": "CC(=O)[Lv]", - "Propionyl@Any_N-term": "C(=O)CC", - "Biotin@Any_N-term": "C(=O)CCCCC1SCC2NC(=O)NC21", - "Carbamidomethyl@Any_N-term": "C(=O)NC", - "Carbamyl@Any_N-term": "C(=O)N", - "Propionamide@Any_N-term": "CCC(N)=O", - "Pyridylacetyl@Any_N-term": "C(=O)Cc1ccccn1", - "Methyl@Any_N-term": "C", - "Dimethyl@Any_N-term": "C[Lv]C", - "Dimethyl:2H(6)13C(2)@Any_N-term": "[13C]([2H])([2H])([2H])", - "Dimethyl:2H(4)@Any_N-term": "C([2H])([2H])([1H])", - "Dimethyl:2H(4)13C(2)@Any_N-term": "[13C]([2H])([2H])([1H])", - "GG@Protein_N-term": "C(=O)CNC(=O)CN", - "SATA@Any_N-term": "C(=O)CSC(=O)C", - "SATP@Any_N-term": "C(=O)CCSC(=O)C", - "Succinamide@Any_N-term": "C(=O)CCC(=O)NO", - "SATA-Glc@Any_N-term": "C(=O)CS[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O", + "mTRAQ@Any_N-term": "[NH2:1]C(=O)CN1CCN(C)CC1", + "mTRAQ:13C(3)15N(1)@Any_N-term": "[NH2:1]C(=O)[13CH2][15N]1CCN(C)[13CH2][13CH2]1", + "mTRAQ:13C(6)15N(2)@Any_N-term": "[NH2:1]C(=O)[13CH2][15N]1[13CH2][13CH2][15N]([13CH3])[13CH2][13CH2]1", + "Acetyl@Any_N-term": "[NH2:1]C(C)=O", + "Acetyl@Protein_N-term": "[NH2:1]C(C)=O", + "Propionyl@Any_N-term": "[NH2:1]C(=O)CC", + "Biotin@Any_N-term": "[NH2:1]C(=O)CCCCC1SCC2NC(=O)NC21", + "Carbamidomethyl@Any_N-term": "[NH2:1]C(=O)NC", + "Carbamyl@Any_N-term": "[NH2:1]C(N)=O", + "Propionamide@Any_N-term": "[NH2:1]CCC(N)=O", + "Pyridylacetyl@Any_N-term": "[NH2:1]C(=O)Cc1ccccn1", + "Methyl@Any_N-term": "[NH2:1]C", + "Dimethyl@Any_N-term": "[NH:1](C)C", + "Dimethyl:2H(6)13C(2)@Any_N-term": "[NH:1]([13C]([2H])([2H])[2H])[13C]([2H])([2H])[2H]", + "Dimethyl:2H(4)@Any_N-term": "[NH:1](C([2H])[2H])C([2H])[2H]", + "Dimethyl:2H(4)13C(2)@Any_N-term": "[NH:1]([13C]([1H])([2H])[2H])[13C]([1H])([2H])[2H]", + "GG@Protein_N-term": "[NH2:1]C(=O)CNC(=O)CN", + "SATA@Any_N-term": "[NH2:1]C(=O)CSC(C)=O", + "SATP@Any_N-term": "[NH2:1]C(=O)CCSC(C)=O", + "Succinamide@Any_N-term": "[NH2:1]C(=O)CCC(=O)NO", + "SATA-Glc@Any_N-term": "[NH2:1]C(=O)CS[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O", } c_term_modifications = { - "Methyl@Any_C-term": "OC", - "Ethyl@Any_C-term": "OCC", - "Propyl@Any_C-term": "OCCC", - "Amidated@Any_C-term": "N", - "Cation:Na@Any_C-term": "O[Na]", - "Cation:K@Any_C-term": "O[K]", - "Cation:Cu[I]@Any_C-term": "O[Cu]", - "Cation:Li@Any_C-term": "O[Li]", + "Methyl@Any_C-term": "[OH:2]C", + "Ethyl@Any_C-term": "[OH:2]CC", + "Propyl@Any_C-term": "[OH:2]CCC", + "Amidated@Any_C-term": "[NH3:2]", + "Cation:Na@Any_C-term": "[OH:2][Na]", + "Cation:K@Any_C-term": "[OH:2][K]", + "Cation:Cu[I]@Any_C-term": "[OH:2][Cu]", + "Cation:Li@Any_C-term": "[OH:2][Li]", } ptm_dict = { - "Carbamidomethyl@C": "C(C(C(=O)[Ts])N([Fl])([Fl]))SCC(=O)N", - "Oxidation@M": "O=C([Ts])C(N([Fl])([Fl]))CCS(=O)C", - "Deamidated@N": "C([C@@H](C(=O)[Ts])N([Fl])([Fl]))C(=O)O", - "Propionyl@K": "CCC(=O)NCCCCC(C(=O)[Ts])N([Fl])([Fl])", - "Deamidated@Q": "C(CC(=O)O)[C@@H](C(=O)[Ts])N([Fl])([Fl])", - "Gln->pyro-Glu@Q^Any_N-term": "O=C([Ts])[C@H]1N([Fl])C(=O)CC1", - "Glu->pyro-Glu@E^Any_N-term": "O=C([Ts])[C@H]1N([Fl])C(=O)CC1", - "Phospho@S": "O=P(O)(O)OC[C@@H](C(=O)[Ts])N([Fl])([Fl])", - "Nitro@Y": "O=[N+]([O-])c1cc(ccc1O)C[C@@H](C(=O)[Ts])N([Fl])([Fl])", - "Acetyl@K": "CC(=O)NCCCC[C@H](N([Fl])([Fl]))C(=O)[Ts]", - "Dimethyl@K": "CN(C)CCCC[C@H](N([Fl])([Fl]))C(=O)[Ts]", - "mTRAQ@K": "[H]N(CCCC[C@H](N([Fl])([Fl]))C(=O)[Ts])C(=O)CN1CCN(C)CC1", - "mTRAQ:13C(3)15N(1)@K": "[H]N(CCCC[C@H](N([Fl])([Fl]))C(=O)[Ts])C(=O)[13CH2][15N]1CCN(C)[13CH2][13CH2]1", - "mTRAQ:13C(6)15N(2)@K": "[H]N(CCCC[C@H](N([Fl])([Fl]))C(=O)[Ts])C(=O)[13CH2][15N]1[13CH2][13CH2][15N]([13CH3])[13CH2][13CH2]1", - "Pyridylethyl@C": "C1=CN=CC=C1CCSCC(C(=O)[Ts])N([Fl])([Fl])", - "Butyryl@K": "CCCC(=O)NCCCCC(C(=O)[Ts])N([Fl])([Fl])", - "Phospho@T": "CC(C(C(=O)[Ts])N([Fl])([Fl]))OP(=O)(O)O", - "Methylthio@C": "CSSC[C@H](N([Fl])([Fl]))C([Ts])=O", - "Carbamidomethyl@M": "CS(CCC(N([Fl])([Fl]))C([Ts])=O)=CC(N)=O", - "Succinyl@K": "C(CCN)CC(C(=O)[Ts])N([Fl])C(=O)CCC(=O)O", - "Crotonyl@K": "CC=CC(=O)NCCCCC(C(=O)[Ts])N([Fl])([Fl])", - "Phospho@Y": "C1=CC(=CC=C1CC(C(=O)[Ts])N([Fl])([Fl]))OP(=O)(O)O", - "Malonyl@K": "N([Fl])([Fl])[C@@H](CCCC(NC(=O)CC(=O)O))C(=O)[Ts]", - "Met->Hse@M^Any_C-term": "N([Fl])([Fl])[C@H](C(=O)[Ts])CCO", - "Pro->(2S,4R)-4-fluoroproline@P": "F[C@@H]1C[C@H](N([Fl])C1)C(=O)[Ts]", - "Pro->(2S,4S)-4fluoroproline@P": "F[C@H]1C[C@H](N([Fl])C1)C(=O)[Ts]", - "Pro->(2S)-1,3-thiazolidine-2-carboxylic_acid@P": "S1[C@H](N([Fl])CC1)C(=O)[Ts]", - "Pro->(4R)-1,3-Thiazolidine-4-carboxylic_acid@P": "S1CN([Fl])[C@@H](C1)C(=O)[Ts]", - "Pro->(2S,4R)-4-hydroxyproline@P": "O[C@@H]1C[C@H](N([Fl])C1)C(=O)[Ts]", - "Pro->(DL)-pipecolic_acid@P": "C1CCN([Fl])C(C1)C(=O)[Ts]", - "Pro->3,4-Dehydro-L-proline@P": "C1C=CC(N1([Fl]))C(=O)[Ts]", - "Pro->(1S,3S,5S)-2-Azabicyclo[3.1.0]hexane-3-carboxylic_acid@P": "[C@H]12N([Fl])[C@@H](C[C@@H]2C1)C(=O)[Ts]", - "Pro->(1R,3S,5R)-2-Azabicyclo[3.1.0]hexane-3-carboxylic_acid@P": "[C@@H]12N([Fl])[C@@H](C[C@H]2C1)C(=O)[Ts]", - "Pro->(2S,3aS,7aS)-Octahydro-1H-indole-2-carboxylic_acid@P": "N1([Fl])[C@@H](C[C@@H]2CCCC[C@H]12)C(=O)[Ts]", - "Pro->(DL)-5-trifluoromethylproline@P": "FC(C1CCC(N1([Fl]))C(=O)[Ts])(F)F", - "hydroxyisobutyryl@K": "CC(C)(O)C(=O)NCCCCC(N([Fl])[Fl])C([Ts])=O", - "GG@K": "NCC(=O)NCC(=O)NCCCC[C@H](N([Fl])([Fl]))C([Ts])=O", - "Phospho@H": "O=P(O)(O)n1cc(nc1)C[C@@H](C(=O)[Ts])N([Fl])([Fl])", - "Phospho@D": "O=P(O)(O)OC(=O)C[C@@H](C(=O)[Ts])N([Fl])([Fl])", - "Cysteinyl@C": "N([Fl])([Fl])[C@@H](C(=O)[Ts])CSSC[C@@H](N)C(=O)O", - "SATA@K": "CC(=O)SCC(=O)NCCCC[C@H](N([Fl])([Fl]))C([Ts])=O", - "SATP@K": "CC(=O)SCCC(=O)NCCCC[C@H](N([Fl])([Fl]))C([Ts])=O", - "Succinamide@K": "ONC(=O)CCC(=O)NCCCC[C@H](N([Fl])([Fl]))C([Ts])=O", - "SATA-Glc@K": "[C@@H]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)SCC(=O)NCCCC[C@H](N([Fl])[Fl])C([Ts])=O", - "Methyl@H": "Cn1cc(nc1)C[C@@H](C(=O)[Ts])N([Fl])([Fl])", - "Oxidation@P": "O[C@@H]1C[C@H](N([Fl])C1)C(=O)[Ts]", + "Carbamidomethyl@C": "[NH2:1]C(CSCC(N)=O)C(=O)[OH:2]", + "Oxidation@M": "[NH2:1]C(CCS(C)=O)C(=O)[OH:2]", + "Deamidated@N": "[NH2:1][C@@H](CC(=O)O)C(=O)[OH:2]", + "Propionyl@K": "[NH2:1]C(CCCCNC(=O)CC)C(=O)[OH:2]", + "Deamidated@Q": "[NH2:1][C@@H](CCC(=O)O)C(=O)[OH:2]", + "Gln->pyro-Glu@Q^Any_N-term": "[NH:1]1C(=O)CC[C@H]1C(=O)[OH:2]", + "Glu->pyro-Glu@E^Any_N-term": "[NH:1]1C(=O)CC[C@H]1C(=O)[OH:2]", + "Phospho@S": "[NH2:1][C@@H](COP(=O)(O)O)C(=O)[OH:2]", + "Nitro@Y": "[NH2:1][C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)[OH:2]", + "Acetyl@K": "[NH2:1][C@@H](CCCCNC(C)=O)C(=O)[OH:2]", + "Dimethyl@K": "[NH2:1][C@@H](CCCCN(C)C)C(=O)[OH:2]", + "mTRAQ@K": "[NH2:1][C@@H](CCCCNC(=O)CN1CCN(C)CC1)C(=O)[OH:2]", + "mTRAQ:13C(3)15N(1)@K": "[NH2:1][C@@H](CCCCNC(=O)[13CH2][15N]1CCN(C)[13CH2][13CH2]1)C(=O)[OH:2]", + "mTRAQ:13C(6)15N(2)@K": "[NH2:1][C@@H](CCCCNC(=O)[13CH2][15N]1[13CH2][13CH2][15N]([13CH3])[13CH2][13CH2]1)C(=O)[OH:2]", + "Pyridylethyl@C": "[NH2:1]C(CSCCc1ccncc1)C(=O)[OH:2]", + "Butyryl@K": "[NH2:1]C(CCCCNC(=O)CCC)C(=O)[OH:2]", + "Phospho@T": "[NH2:1]C(C(=O)[OH:2])C(C)OP(=O)(O)O", + "Methylthio@C": "[NH2:1][C@@H](CSSC)C(=O)[OH:2]", + "Carbamidomethyl@M": "[NH2:1]C(CCS(C)=CC(N)=O)C(=O)[OH:2]", + "Succinyl@K": "[NH:1](C(=O)CCC(=O)O)C(CCCCN)C(=O)[OH:2]", + "Crotonyl@K": "[NH2:1]C(CCCCNC(=O)C=CC)C(=O)[OH:2]", + "Phospho@Y": "[NH2:1]C(Cc1ccc(OP(=O)(O)O)cc1)C(=O)[OH:2]", + "Malonyl@K": "[NH2:1][C@@H](CCCCNC(=O)CC(=O)O)C(=O)[OH:2]", + "Met->Hse@M^Any_C-term": "[NH2:1][C@@H](CCO)C(=O)[OH:2]", + "Pro->(2S,4R)-4-fluoroproline@P": "[NH:1]1C[C@H](F)C[C@H]1C(=O)[OH:2]", + "Pro->(2S,4S)-4fluoroproline@P": "[NH:1]1C[C@@H](F)C[C@H]1C(=O)[OH:2]", + "Pro->(2S)-1,3-thiazolidine-2-carboxylic_acid@P": "[NH:1]1CCS[C@H]1C(=O)[OH:2]", + "Pro->(4R)-1,3-Thiazolidine-4-carboxylic_acid@P": "[NH:1]1CSC[C@H]1C(=O)[OH:2]", + "Pro->(2S,4R)-4-hydroxyproline@P": "[NH:1]1C[C@H](O)C[C@H]1C(=O)[OH:2]", + "Pro->(DL)-pipecolic_acid@P": "[NH:1]1CCCCC1C(=O)[OH:2]", + "Pro->3,4-Dehydro-L-proline@P": "[NH:1]1CC=CC1C(=O)[OH:2]", + "Pro->(1S,3S,5S)-2-Azabicyclo[3.1.0]hexane-3-carboxylic_acid@P": "[NH:1]1[C@H](C(=O)[OH:2])C[C@@H]2C[C@@H]21", + "Pro->(1R,3S,5R)-2-Azabicyclo[3.1.0]hexane-3-carboxylic_acid@P": "[NH:1]1[C@@H]2C[C@@H]2C[C@H]1C(=O)[OH:2]", + "Pro->(2S,3aS,7aS)-Octahydro-1H-indole-2-carboxylic_acid@P": "[NH:1]1[C@H](C(=O)[OH:2])C[C@@H]2CCCC[C@@H]21", + "Pro->(DL)-5-trifluoromethylproline@P": "[NH:1]1C(C(=O)[OH:2])CCC1C(F)(F)F", + "hydroxyisobutyryl@K": "[NH2:1]C(CCCCNC(=O)C(C)(C)O)C(=O)[OH:2]", + "GG@K": "[NH2:1][C@@H](CCCCNC(=O)CNC(=O)CN)C(=O)[OH:2]", + "Phospho@H": "[NH2:1][C@@H](Cc1cn(P(=O)(O)O)cn1)C(=O)[OH:2]", + "Phospho@D": "[NH2:1][C@@H](CC(=O)OP(=O)(O)O)C(=O)[OH:2]", + "Cysteinyl@C": "[NH2:1][C@H](CSSC[C@@H](N)C(=O)O)C(=O)[OH:2]", + "SATA@K": "[NH2:1][C@@H](CCCCNC(=O)CSC(C)=O)C(=O)[OH:2]", + "SATP@K": "[NH2:1][C@@H](CCCCNC(=O)CCSC(C)=O)C(=O)[OH:2]", + "Succinamide@K": "[NH2:1][C@@H](CCCCNC(=O)CCC(=O)NO)C(=O)[OH:2]", + "SATA-Glc@K": "[NH2:1][C@@H](CCCCNC(=O)CS[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)[OH:2]", + "Methyl@H": "[NH2:1][C@@H](Cc1cn(C)cn1)C(=O)[OH:2]", + "Oxidation@P": "[NH:1]1C[C@H](O)C[C@H]1C(=O)[OH:2]", } for i in n_term_modifications: @@ -206,6 +206,7 @@ def process_modifications( def main(): + """Compute the compositions of all dictionaries above and write them to modification.tsv.""" ptms_to_add = process_modifications(ptm_dict, mod_type="ptm") add_new_modifications(ptms_to_add) diff --git a/alphabase/smiles/peptide.py b/alphabase/smiles/peptide.py index 297eb41a..b15ce98d 100644 --- a/alphabase/smiles/peptide.py +++ b/alphabase/smiles/peptide.py @@ -10,9 +10,13 @@ from alphabase.constants.modification import ModificationKeys from alphabase.smiles.smiles import ( - C_TERM_PLACEHOLDER_ATOM, - N_TERM_PLACEHOLDER_ATOM, + C_TERM_ANCHOR, + N_TERM_ANCHOR, AminoAcidModifier, + _to_smiles, + _without_atom_maps, + merge_at_anchors, + parse_smiles, ) @@ -22,6 +26,7 @@ class PeptideSmilesEncoder: """ def __init__(self): + """Use an AminoAcidModifier for residue SMILES and terminal modifications.""" self.amino_acid_modifier = AminoAcidModifier() def _parse_modifications( @@ -56,23 +61,6 @@ def _parse_modifications( mod_dict[int(site)] = mod return mod_dict - def _get_terminal_placeholders(self): - """ - Create the N-terminal and C-terminal placeholder molecules. - - Returns - ------- - tuple - (n_term_placeholder_mol, c_term_placeholder_mol) - """ - n_term_placeholder_mol = Chem.MolFromSmiles( - f"[{N_TERM_PLACEHOLDER_ATOM}]", sanitize=False - ) - c_term_placeholder_mol = Chem.MolFromSmiles( - f"[{C_TERM_PLACEHOLDER_ATOM}]", sanitize=False - ) - return n_term_placeholder_mol, c_term_placeholder_mol - def _get_terminal_mods(self, mods: dict) -> tuple: """ Get the N-terminal and C-terminal modifications. @@ -149,67 +137,12 @@ def _get_amino_acid_mol(self, aa: str, mod_idx: int, mods: dict) -> Chem.Mol: If the SMILES string is invalid. """ aa_smiles = self._get_amino_acid_smiles(aa, mod_idx, mods) - aa_mol = Chem.MolFromSmiles(aa_smiles) - if aa_mol is None: + try: + return parse_smiles(aa_smiles, "residue") + except ValueError as e: raise ValueError( - f"Invalid SMILES for amino acid {aa}, mod {mods.get(mod_idx, 'no mod')}: {aa_smiles}" - ) - return aa_mol - - def _process_amino_acid( - self, - aa: str, - aa_idx: int, - sequence_length: int, - mods: dict, - n_term_placeholder_mol: Chem.Mol, - c_term_placeholder_mol: Chem.Mol, - n_term_mod: Optional[str] = None, - c_term_mod: Optional[str] = None, - ) -> Chem.Mol: - """ - Process a single amino acid, applying appropriate modifications. - - Parameters - ---------- - aa : str - The amino acid code. - aa_idx : int - The index of the amino acid in the sequence. - sequence_length : int - The total length of the peptide sequence. - mods : dict - Dictionary of modifications. - n_term_placeholder_mol : Chem.Mol - N-terminal placeholder molecule. - c_term_placeholder_mol : Chem.Mol - C-terminal placeholder molecule. - n_term_mod : Optional[str] - N-terminal modification. - c_term_mod : Optional[str] - C-terminal modification. - - Returns - ------- - Chem.Mol - The processed amino acid molecule. - """ - mod_idx = aa_idx + 1 - aa_mol = self._get_amino_acid_mol(aa, mod_idx, mods) - - aa_mol = self.amino_acid_modifier._apply_n_terminal_modification( - aa_mol, - n_term_placeholder_mol=n_term_placeholder_mol, - n_term_mod=n_term_mod if aa_idx == 0 else None, - ) - - aa_mol = self.amino_acid_modifier._apply_c_terminal_modification( - aa_mol, - c_term_placeholder_mol=c_term_placeholder_mol, - c_term_mod=c_term_mod if aa_idx == sequence_length - 1 else None, - ) - - return aa_mol + f"Invalid SMILES for amino acid {aa}, mod {mods.get(mod_idx, 'no mod')}: {e}" + ) from e def peptide_to_smiles_per_amino_acid( self, @@ -235,28 +168,17 @@ def peptide_to_smiles_per_amino_acid( The list of SMILES strings for each amino acid in the peptide. """ mods = self._parse_modifications(mods, mod_site) - n_term_placeholder_mol, c_term_placeholder_mol = ( - self._get_terminal_placeholders() - ) n_term_mod, c_term_mod = self._get_terminal_mods(mods) + last_idx = len(sequence) - 1 - # Process each amino acid in the sequence smiles_list = [] - sequence_length = len(sequence) - for aa_idx, aa in enumerate(sequence): - aa_mol = self._process_amino_acid( - aa, - aa_idx, - sequence_length, - mods, - n_term_placeholder_mol, - c_term_placeholder_mol, - n_term_mod, - c_term_mod, + aa_mol = self.amino_acid_modifier._apply_terminal_modifications( + self._get_amino_acid_mol(aa, aa_idx + 1, mods), + n_term_mod=n_term_mod if aa_idx == 0 else None, + c_term_mod=c_term_mod if aa_idx == last_idx else None, ) - - smiles_list.append(Chem.MolToSmiles(aa_mol)) + smiles_list.append(_to_smiles(aa_mol)) return smiles_list @@ -267,7 +189,7 @@ def peptide_to_smiles( mod_site: Optional[str] = "", ) -> str: """ - Encode a peptide sequence into an RDKit molecule object. + Encode a peptide sequence into a SMILES string. Parameters ---------- @@ -335,113 +257,19 @@ def _build_peptide( The peptide molecule. """ mods = self._parse_modifications(mods, mod_site) - amino_acid_mols = [] - - n_term_placeholder_mol, c_term_placeholder_mol = ( - self._get_terminal_placeholders() - ) - - # Get molecules for each amino acid in the sequence - for idx, aa in enumerate(sequence): - mod_idx = idx + 1 - aa_mol = self._get_amino_acid_mol(aa, mod_idx, mods) - amino_acid_mols.append(aa_mol) - # Now, assemble the peptide - n_term_mod, c_term_mod = self._get_terminal_mods(mods) - peptide_mol = amino_acid_mols[0] - peptide_mol = self.amino_acid_modifier._apply_n_terminal_modification( - peptide_mol, - n_term_placeholder_mol=n_term_placeholder_mol, - n_term_mod=n_term_mod, - ) - for idx in range(1, len(amino_acid_mols)): - peptide_mol = self._connect_amino_acids(peptide_mol, amino_acid_mols[idx]) - peptide_mol = self.amino_acid_modifier._apply_n_terminal_modification( + peptide_mol = self._get_amino_acid_mol(sequence[0], 1, mods) + for idx, aa in enumerate(sequence[1:], start=2): + # The chain's carboxylic hydroxyl becomes the amine nitrogen of the next residue. + peptide_mol = merge_at_anchors( peptide_mol, - n_term_placeholder_mol=n_term_placeholder_mol, - n_term_mod=None, + C_TERM_ANCHOR, + self._get_amino_acid_mol(aa, idx, mods), + N_TERM_ANCHOR, ) - peptide_mol = self.amino_acid_modifier._apply_c_terminal_modification( - peptide_mol, - c_term_placeholder_mol=c_term_placeholder_mol, - c_term_mod=c_term_mod, - ) - Chem.SanitizeMol(peptide_mol) - return peptide_mol - def _connect_amino_acids(self, mol1: Chem.Mol, mol2: Chem.Mol) -> Chem.Mol: - """ - Connect two amino acids via a peptide bond. - - Parameters - ---------- - mol1 : Chem.Mol - The first amino acid molecule (C-terminal). - mol2 : Chem.Mol - The second amino acid molecule (N-terminal). - - Returns - ------- - Chem.Mol - The combined molecule. - """ - # Combine the two molecules - combined = Chem.CombineMols(mol1, mol2) - rw_mol = Chem.RWMol(combined) - mol1_num_atoms = mol1.GetNumAtoms() - - # Find the placeholder hydrogens and their neighboring atoms - c_term_placeholder = C_TERM_PLACEHOLDER_ATOM - n_term_placeholder = N_TERM_PLACEHOLDER_ATOM - - c_term_h_idx = None - c_atom_idx = None - n_term_h_idx = None - n_atom_idx = None - - # Find C-terminal placeholder hydrogen in mol1 - for atom in mol1.GetAtoms(): - if atom.GetSymbol() == c_term_placeholder: - c_term_h_idx = atom.GetIdx() - neighbors = atom.GetNeighbors() - if len(neighbors) != 1: - raise ValueError( - "C-terminal placeholder hydrogen should have exactly one neighbor." - ) - c_atom_idx = neighbors[0].GetIdx() - break - - # Find N-terminal placeholder hydrogen in mol2 - for atom in mol2.GetAtoms(): - if atom.GetSymbol() == n_term_placeholder: - n_term_h_idx = atom.GetIdx() + mol1_num_atoms - neighbors = atom.GetNeighbors() - if len(neighbors) != 1: - raise ValueError( - "N-terminal placeholder hydrogen should have exactly one neighbor." - ) - n_atom_idx = neighbors[0].GetIdx() + mol1_num_atoms - break - - if c_term_h_idx is None or n_term_h_idx is None: - raise ValueError( - "Failed to find terminal placeholders for peptide bond formation." - ) - - # Remove placeholder hydrogens, higher index first to avoid index shifting - indices_to_remove = sorted([c_term_h_idx, n_term_h_idx], reverse=True) - for idx in indices_to_remove: - rw_mol.RemoveAtom(idx) - - # Adjust atom indices after removal - if n_term_h_idx > c_term_h_idx: - n_atom_idx -= 1 - - # Add peptide bond between the carbon and nitrogen atoms - rw_mol.AddBond(c_atom_idx, n_atom_idx, Chem.rdchem.BondType.SINGLE) - - # Fix valencies if necessary - Chem.SanitizeMol(rw_mol) - - return rw_mol + n_term_mod, c_term_mod = self._get_terminal_mods(mods) + peptide_mol = self.amino_acid_modifier._apply_terminal_modifications( + peptide_mol, n_term_mod, c_term_mod + ) + return _without_atom_maps(peptide_mol) diff --git a/alphabase/smiles/smiles.py b/alphabase/smiles/smiles.py index 62a7028b..ea256faf 100644 --- a/alphabase/smiles/smiles.py +++ b/alphabase/smiles/smiles.py @@ -1,10 +1,9 @@ -from typing import Optional +from typing import Literal, Optional import pandas as pd try: from rdkit import Chem - from rdkit.Chem.rdmolops import ReplaceSubstructs, SanitizeMol except ImportError as e: raise ImportError( "rdkit is required for the smiles module. " @@ -14,121 +13,180 @@ from alphabase.constants.aa import aa_formula from alphabase.constants.modification import MOD_DF -N_TERM_PLACEHOLDER_ATOM = "Fl" -C_TERM_PLACEHOLDER_ATOM = "Ts" -# Placeholder in N-terminal modification SMILES representing the N-terminal amine -MOD_N_TERM_PLACEHOLDER_ATOM = "Lv" +# Residues and terminal modifications are complete molecules. The atoms at which they +# are joined carry these atom-map numbers, e.g. alanine is [NH2:1][C@@H](C)C(=O)[OH:2]. +N_TERM_ANCHOR = 1 # the alpha-amine nitrogen +C_TERM_ANCHOR = 2 # the hydroxyl oxygen of the alpha-carboxylic acid +SmilesKind = Literal["residue", "n_term", "c_term"] -def _find_mod_placeholder(n_mod_mol: Chem.Mol) -> tuple[int, list[int]]: +_ANCHORS_BY_KIND: dict[str, tuple[int, ...]] = { + "residue": (N_TERM_ANCHOR, C_TERM_ANCHOR), + "n_term": (N_TERM_ANCHOR,), + "c_term": (C_TERM_ANCHOR,), +} +_TETRAHEDRAL_TAGS = ( + Chem.ChiralType.CHI_TETRAHEDRAL_CW, + Chem.ChiralType.CHI_TETRAHEDRAL_CCW, +) + + +def parse_smiles(smiles: str, kind: SmilesKind) -> Chem.Mol: """ - Find the modification placeholder atom and its neighbor indices. + Parse the SMILES of a residue or a terminal modification and validate its anchors. Parameters ---------- - n_mod_mol : Chem.Mol - The modification molecule with placeholder. + smiles : str + SMILES with atom-mapped anchors: a residue carries both :1 (alpha-amine nitrogen) + and :2 (carboxylic hydroxyl oxygen), an N-terminal modification only :1 and a + C-terminal modification only :2. + kind : {"residue", "n_term", "c_term"} + What the SMILES describes. Returns ------- - tuple[int, list[int]] - Tuple of (placeholder atom index, list of neighbor atom indices). + Chem.Mol + The sanitized molecule, anchors still mapped. Raises ------ ValueError - If no placeholder is found or multiple placeholders exist. + If the SMILES is invalid or does not carry exactly the anchors expected for `kind`. """ - mod_placeholder_idx = None - mod_placeholder_neighbor_indices = [] - mod_placeholder_count = 0 - - for atom in n_mod_mol.GetAtoms(): - if atom.GetSymbol() == MOD_N_TERM_PLACEHOLDER_ATOM: - mod_placeholder_count += 1 - if mod_placeholder_idx is None: - mod_placeholder_idx = atom.GetIdx() - mod_placeholder_neighbor_indices = [ - n.GetIdx() for n in atom.GetNeighbors() - ] - - if mod_placeholder_idx is None: - raise ValueError( - f"Modification does not contain placeholder [{MOD_N_TERM_PLACEHOLDER_ATOM}]" - ) - if mod_placeholder_count > 1: + mol = Chem.MolFromSmiles(smiles) + if mol is None: + raise ValueError(f"Invalid SMILES: {smiles}") + + expected = _ANCHORS_BY_KIND[kind] + found = tuple( + sorted(atom.GetAtomMapNum() for atom in mol.GetAtoms() if atom.GetAtomMapNum()) + ) + if found != expected: raise ValueError( - f"Modification contains {mod_placeholder_count} placeholders " - f"[{MOD_N_TERM_PLACEHOLDER_ATOM}], expected exactly 1" + f"A {kind} SMILES must carry exactly the atom maps {list(expected)}, " + f"found {list(found)} in {smiles}" ) - - return mod_placeholder_idx, mod_placeholder_neighbor_indices + return mol -def _find_n_term_site(aa_mol: Chem.Mol) -> tuple[int, list[int]]: +def merge_at_anchors( + target: Chem.Mol, + target_anchor: int, + fragment: Chem.Mol, + fragment_anchor: int, +) -> Chem.Mol: """ - Find the N-terminal nitrogen and placeholder indices in the amino acid. + Fuse the anchor atom of `fragment` into the anchor atom of `target`. + + The fused atom takes element, formal charge and isotope from the fragment's anchor + and is bonded to the neighbours of both anchors, with the fragment's bond orders. + Hydrogens are recomputed, and tetrahedral stereo of all neighbours is retained. + The fused atom keeps the anchor label if both labels are equal, otherwise it is no + longer an anchor (as for the nitrogen of a peptide bond). Parameters ---------- - aa_mol : Chem.Mol - The amino acid molecule with N-terminal placeholders. + target : Chem.Mol + Molecule that keeps its atom indices, e.g. a residue or a growing peptide. + target_anchor : int + Atom-map number of the anchor in `target`. + fragment : Chem.Mol + Molecule fused onto `target`, e.g. a terminal modification or the next residue. + fragment_anchor : int + Atom-map number of the anchor in `fragment`. Returns ------- - tuple[int, list[int]] - Tuple of (nitrogen atom index, list of placeholder indices). + Chem.Mol + The sanitized, fused molecule. Raises ------ ValueError - If no N-terminal placeholder is found or placeholder has invalid neighbors. + If either anchor is missing or ambiguous, or if the fused atom exceeds its valence. """ - n_idx = None - fl_indices = [] - - for atom in aa_mol.GetAtoms(): - if atom.GetSymbol() == N_TERM_PLACEHOLDER_ATOM: - neighbors = atom.GetNeighbors() - if len(neighbors) != 1: - raise ValueError( - f"N-terminal placeholder [{N_TERM_PLACEHOLDER_ATOM}] should have " - f"exactly one neighbor, found {len(neighbors)}" - ) - n_idx = neighbors[0].GetIdx() - fl_indices.append(atom.GetIdx()) - - if n_idx is None: + target_idx = _find_anchor(target, target_anchor) + fragment_idx = _find_anchor(fragment, fragment_anchor) + target.GetNumAtoms() + + mol = Chem.RWMol(Chem.CombineMols(target, fragment)) + # An aromatic bond cannot be moved onto an atom that is not flagged aromatic yet; + # sanitization re-perceives aromaticity of the fused molecule. + Chem.Kekulize(mol, clearAromaticFlags=True) + + fragment_neighbors = [ + neighbor.GetIdx() + for neighbor in mol.GetAtomWithIdx(fragment_idx).GetNeighbors() + ] + for neighbor_idx in fragment_neighbors: + _move_bond(mol, neighbor_idx, fragment_idx, target_idx) + + fragment_atom = mol.GetAtomWithIdx(fragment_idx) + fused_atom = mol.GetAtomWithIdx(target_idx) + fused_atom.SetAtomicNum(fragment_atom.GetAtomicNum()) + fused_atom.SetFormalCharge(fragment_atom.GetFormalCharge()) + fused_atom.SetIsotope(fragment_atom.GetIsotope()) + # Hydrogens written on either anchor described its open valences before fusing. + fused_atom.SetNumExplicitHs(0) + fused_atom.SetNumRadicalElectrons(0) + fused_atom.SetNoImplicit(False) + fused_atom.SetAtomMapNum(target_anchor if target_anchor == fragment_anchor else 0) + mol.RemoveAtom(fragment_idx) + + fused = mol.GetMol() + try: + Chem.SanitizeMol(fused) + except Chem.rdchem.MolSanitizeException as e: raise ValueError( - f"Amino acid does not contain N-terminal placeholder [{N_TERM_PLACEHOLDER_ATOM}]" + f"Cannot fuse anchor :{fragment_anchor} of {_to_smiles(fragment)} " + f"into anchor :{target_anchor} of {_to_smiles(target)}: {e}" + ) from e + return fused + + +def _find_anchor(mol: Chem.Mol, anchor: int) -> int: + """Return the index of the single atom carrying the given anchor label.""" + matches = [ + atom.GetIdx() for atom in mol.GetAtoms() if atom.GetAtomMapNum() == anchor + ] + if len(matches) != 1: + raise ValueError( + f"Expected exactly one atom with atom map :{anchor}, found {len(matches)}" ) + return matches[0] - return n_idx, fl_indices +def _move_bond( + mol: Chem.RWMol, neighbor_idx: int, old_end_idx: int, new_end_idx: int +) -> None: + """Reattach a bond from one anchor to the other, keeping the neighbour's stereo.""" + neighbor_bonds = [ + bond.GetOtherAtomIdx(neighbor_idx) + for bond in mol.GetAtomWithIdx(neighbor_idx).GetBonds() + ] + bond_type = mol.GetBondBetweenAtoms(neighbor_idx, old_end_idx).GetBondType() + mol.RemoveBond(neighbor_idx, old_end_idx) + mol.AddBond(neighbor_idx, new_end_idx, bond_type) -def _replace_remaining_n_term_placeholders(mol: Chem.Mol) -> Chem.Mol: - """ - Replace any remaining N-terminal placeholders with hydrogen atoms. + # A chiral tag is relative to the order of the atom's bonds. The re-added bond is + # appended last, so skipping an odd number of bonds would invert the configuration. + skipped_bonds = len(neighbor_bonds) - 1 - neighbor_bonds.index(old_end_idx) + neighbor = mol.GetAtomWithIdx(neighbor_idx) + if skipped_bonds % 2 and neighbor.GetChiralTag() in _TETRAHEDRAL_TAGS: + neighbor.InvertChirality() - Parameters - ---------- - mol : Chem.Mol - The molecule potentially containing placeholders. - Returns - ------- - Chem.Mol - The molecule with placeholders replaced by hydrogen. - """ - n_term_placeholder_mol = Chem.MolFromSmiles( - f"[{N_TERM_PLACEHOLDER_ATOM}]", sanitize=False - ) - return ReplaceSubstructs( - mol, - n_term_placeholder_mol, - Chem.MolFromSmiles("[H]", sanitize=False), - replaceAll=True, - )[0] +def _without_atom_maps(mol: Chem.Mol) -> Chem.Mol: + """Return a copy without anchor labels, as handed out to users.""" + unmapped = Chem.Mol(mol) + for atom in unmapped.GetAtoms(): + atom.SetAtomMapNum(0) + return unmapped + + +def _to_smiles(mol: Chem.Mol) -> str: + """Return the SMILES without anchor labels, as handed out to users.""" + return Chem.MolToSmiles(_without_atom_maps(mol)) class AminoAcidModifier: @@ -137,6 +195,7 @@ class AminoAcidModifier: """ def __init__(self): + """Defer loading the SMILES tables until they are first accessed.""" self._aa_smiles = None self._aa_mols = None self._n_term_modifications = None @@ -169,11 +228,13 @@ def aa_mols(self) -> dict[str, Chem.Mol]: Returns ------- Dict[str, Chem.Mol] - A dictionary with amino acid codes as keys and their RDKit molecules as values. + A dictionary with amino acid codes as keys and their RDKit molecules + (anchors mapped) as values. """ if self._aa_mols is None: self._aa_mols = { - aa: Chem.MolFromSmiles(smiles) for aa, smiles in self.aa_smiles.items() + aa: parse_smiles(smiles, "residue") + for aa, smiles in self.aa_smiles.items() } return self._aa_mols @@ -261,7 +322,8 @@ def validate_correct_args( Parameters ---------- aa_smiles : str - SMILES of an amino acid with or without PTMs, must have the placeholder atoms [Fl] for N-term and [Ts] for C-term. + SMILES of an amino acid with or without PTMs, with its alpha-amine nitrogen + mapped as :1 and its carboxylic hydroxyl oxygen mapped as :2. n_term_mod : Optional[str], optional N-terminal modification name. Options are the keys in the n_term_modifications dict. c_term_mod : Optional[str], optional @@ -274,17 +336,10 @@ def validate_correct_args( """ errors = [] - n_term_placeholder = f"[{N_TERM_PLACEHOLDER_ATOM}]" - c_term_placeholder = f"[{C_TERM_PLACEHOLDER_ATOM}]" - - if n_term_placeholder not in aa_smiles: - errors.append( - f"The amino acid {aa_smiles} must contain the N-terminal placeholder {n_term_placeholder}." - ) - if c_term_placeholder not in aa_smiles: - errors.append( - f"The amino acid {aa_smiles} must contain the C-terminal placeholder {c_term_placeholder}." - ) + try: + parse_smiles(aa_smiles, "residue") + except ValueError as e: + errors.append(str(e)) if n_term_mod is not None and n_term_mod not in self.n_term_modifications: errors.append(f"Unrecognized N-terminal modification: {n_term_mod}") @@ -292,10 +347,6 @@ def validate_correct_args( if c_term_mod is not None and c_term_mod not in self.c_term_modifications: errors.append(f"Unrecognized C-terminal modification: {c_term_mod}") - mol = Chem.MolFromSmiles(aa_smiles) - if mol is None: - errors.append(f"Invalid amino acid SMILES: {aa_smiles}") - if errors: raise ValueError("\n".join(errors)) @@ -311,177 +362,53 @@ def modify_amino_acid( Parameters ---------- aa_smiles : str - SMILES of an amino acid with or without PTMs, must have the placeholder atoms [Fl] for N-term and [Ts] for C-term. + SMILES of an amino acid with or without PTMs, with its alpha-amine nitrogen + mapped as :1 and its carboxylic hydroxyl oxygen mapped as :2. n_term_mod : Optional[str], optional N-terminal modification name. Options are the keys in the n_term_modifications dict. - If None, the amino acid is not modified, so using hydrogen atoms. + If None, the amino acid keeps its free amine. c_term_mod : Optional[str], optional C-terminal modification name. Options are the keys in the c_term_modifications dict. - If None, the amino acid is not modified, so using the -OH group. + If None, the amino acid keeps its free carboxylic acid. Returns ------- str - SMILES string of the modified amino acid. + SMILES string of the modified amino acid, without atom maps. """ self.validate_correct_args(aa_smiles, n_term_mod, c_term_mod) - mol = Chem.MolFromSmiles(aa_smiles) - n_term_placeholder_mol = Chem.MolFromSmiles( - f"[{N_TERM_PLACEHOLDER_ATOM}]", sanitize=False - ) - c_term_placeholder_mol = Chem.MolFromSmiles( - f"[{C_TERM_PLACEHOLDER_ATOM}]", sanitize=False - ) - - mol = self._apply_n_terminal_modification( - mol, n_term_placeholder_mol, n_term_mod - ) - mol = self._apply_c_terminal_modification( - mol, c_term_placeholder_mol, c_term_mod + mol = self._apply_terminal_modifications( + parse_smiles(aa_smiles, "residue"), n_term_mod, c_term_mod ) + return _to_smiles(mol) - SanitizeMol(mol) - return Chem.MolToSmiles(mol) - - def _has_n_term_mod_placeholder(self, mod_smiles: str) -> bool: - """Check if the modification SMILES contains the N-term mod placeholder.""" - # Matches a charged placeholder such as [Lv+] as well as a bare [Lv]. - return f"[{MOD_N_TERM_PLACEHOLDER_ATOM}" in mod_smiles - - def _apply_n_term_mod_with_placeholder( - self, aa_mol: Chem.Mol, n_mod_mol: Chem.Mol - ) -> Chem.Mol: - """ - Apply N-terminal modification where [Lv] represents the N-terminal amine. - - The modification SMILES contains a [Lv] placeholder that represents the - N-terminal nitrogen itself. All neighbors of [Lv] in the modification - become bonded to the actual nitrogen, replacing the [Fl] placeholders. - - This allows modifications like Dimethyl where [Lv] has multiple neighbors: - - Acetyl: CC(=O)[Lv] - one neighbor (carbonyl C) bonds to N - - Dimethyl: C[Lv]C - two neighbors (both methyl C) bond to N - - Parameters - ---------- - aa_mol : Chem.Mol - The amino acid molecule with [Fl] N-terminal placeholders. - n_mod_mol : Chem.Mol - The modification molecule with [Lv] representing the N-terminal amine. - - Returns - ------- - Chem.Mol - The modified molecule with [Fl] placeholders replaced. - """ - mod_placeholder_idx, mod_neighbor_indices = _find_mod_placeholder(n_mod_mol) - n_idx, fl_indices = _find_n_term_site(aa_mol) - - # Combine molecules and adjust indices - combined = Chem.CombineMols(aa_mol, n_mod_mol) - rw_mol = Chem.RWMol(combined) - aa_mol_num_atoms = aa_mol.GetNumAtoms() - mod_placeholder_idx_combined = mod_placeholder_idx + aa_mol_num_atoms - mod_neighbor_indices_combined = [ - i + aa_mol_num_atoms for i in mod_neighbor_indices - ] - - # Bond order is taken from the modification so it can attach through a - # double bond, e.g. an imine from an aldehyde probe. - total_bond_order = 0 - for neighbor_idx, neighbor_idx_combined in zip( - mod_neighbor_indices, mod_neighbor_indices_combined - ): - bond = n_mod_mol.GetBondBetweenAtoms(mod_placeholder_idx, neighbor_idx) - rw_mol.AddBond(n_idx, neighbor_idx_combined, bond.GetBondType()) - total_bond_order += int(bond.GetBondTypeAsDouble()) - - # [Lv+] lets the nitrogen itself become charged, which is what allows it to - # end up as an aromatic ring nitrogen. - placeholder_charge = n_mod_mol.GetAtomWithIdx( - mod_placeholder_idx - ).GetFormalCharge() - if placeholder_charge: - rw_mol.GetAtomWithIdx(n_idx).SetFormalCharge(placeholder_charge) - - # A double bond consumes two of the nitrogen's hydrogens; valence beyond the - # available [Fl] is paid for by the charge above. - fl_to_remove = fl_indices[:total_bond_order] - to_remove = sorted([mod_placeholder_idx_combined] + fl_to_remove, reverse=True) - for idx in to_remove: - rw_mol.RemoveAtom(idx) - - return _replace_remaining_n_term_placeholders(rw_mol.GetMol()) - - def _apply_n_terminal_modification( + def _apply_terminal_modifications( self, - aa_mol: Chem.Mol, - n_term_placeholder_mol: Chem.Mol, + mol: Chem.Mol, n_term_mod: Optional[str], - ) -> Chem.Mol: - """ - Apply N-terminal modification to the molecule. - - Parameters - ---------- - aa_mol : Chem.Mol - The amino acid molecule to modify. - n_term_placeholder_mol : Chem.Mol - The N-terminal placeholder molecule. - n_term_mod : Optional[str] - The N-terminal modification to apply. - - Returns - ------- - Chem.Mol - The modified molecule. - """ - if n_term_mod: - n_mod_smiles = self.n_term_modifications[n_term_mod] - n_mod_mol = Chem.MolFromSmiles(n_mod_smiles) - - # Branch: use placeholder-based or index-based modification - if self._has_n_term_mod_placeholder(n_mod_smiles): - return self._apply_n_term_mod_with_placeholder(aa_mol, n_mod_mol) - else: - # Legacy: index-based connection (first atom connects to N) - aa_mol = ReplaceSubstructs(aa_mol, n_term_placeholder_mol, n_mod_mol)[0] - - # replacing all leftover N-terminal placeholders with hydrogen atoms - return ReplaceSubstructs( - aa_mol, - n_term_placeholder_mol, - Chem.MolFromSmiles("[H]", sanitize=False), - replaceAll=True, - )[0] - - def _apply_c_terminal_modification( - self, - aa_mol: Chem.Mol, - c_term_placeholder_mol: Chem.Mol, c_term_mod: Optional[str], ) -> Chem.Mol: """ - Apply C-terminal modification to the molecule. + Fuse terminal modifications onto the anchors of a residue or peptide. Parameters ---------- - aa_mol : Chem.Mol - The amino acid molecule to modify. - c_term_placeholder_mol : Chem.Mol - The C-terminal placeholder molecule. + mol : Chem.Mol + Residue or peptide with mapped anchors. + n_term_mod : Optional[str] + N-terminal modification name, or None to keep the free amine. c_term_mod : Optional[str] - The C-terminal modification to apply. + C-terminal modification name, or None to keep the free carboxylic acid. Returns ------- Chem.Mol - The modified molecule. + The modified molecule, anchors still mapped. """ + if n_term_mod: + n_mod_mol = parse_smiles(self.n_term_modifications[n_term_mod], "n_term") + mol = merge_at_anchors(mol, N_TERM_ANCHOR, n_mod_mol, N_TERM_ANCHOR) if c_term_mod: - c_mod_smiles = self.c_term_modifications[c_term_mod] - c_mod_mol = Chem.MolFromSmiles(c_mod_smiles) - return ReplaceSubstructs(aa_mol, c_term_placeholder_mol, c_mod_mol)[0] - return ReplaceSubstructs( - aa_mol, c_term_placeholder_mol, Chem.MolFromSmiles("O", sanitize=False) - )[0] + c_mod_mol = parse_smiles(self.c_term_modifications[c_term_mod], "c_term") + mol = merge_at_anchors(mol, C_TERM_ANCHOR, c_mod_mol, C_TERM_ANCHOR) + return mol diff --git a/docs/nbs/peptide_smiles.ipynb b/docs/nbs/peptide_smiles.ipynb index 5429a876..ae68830d 100644 --- a/docs/nbs/peptide_smiles.ipynb +++ b/docs/nbs/peptide_smiles.ipynb @@ -59,8 +59,8 @@ }, { "data": { - "image/jpeg": 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", "text/plain": [ "" ] @@ -72,7 +72,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "SMILES: [H]N([H])[C@@H](CCC(N)=O)C(=O)N([H])[C@@H](CCSC)C(=O)N([H])[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N([H])[C@@H](Cc1cnc[nH]1)C(=O)N([H])[C@H](C(=O)N([H])[C@@H](CCCNC(=N)N)C(=O)O)[C@@H](C)CC\n", + "SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCSC)NC(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O\n", "Exact Mass: 876.4388\n", "Expected mass: 876.4388\n", "Mass difference: 0.0000\n" @@ -124,8 +124,8 @@ }, { "data": { - "image/jpeg": 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", 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", "text/plain": [ "" ] @@ -137,7 +137,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "SMILES: [H]N(C(=O)[C@@H]1CCC(=O)N1[H])C(CCS(C)=O)C(=O)N([H])[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N([H])[C@@H](Cc1cnc[nH]1)C(=O)N([H])[C@H](C(=O)N([H])[C@@H](CCCNC(=N)N)C(=O)O)[C@@H](C)CC\n", + "SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)C(CCS(C)=O)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O\n", "Exact Mass: 875.4072\n", "Expected mass: 875.4072\n", "Mass difference: 0.0000\n" @@ -186,8 +186,8 @@ }, { "data": { - "image/jpeg": 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", "text/plain": [ "" ] @@ -199,7 +199,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "SMILES: [H]N(C(=O)[C@H](Cc1cnc[nH]1)N([H])C(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)N([H])C(=O)[C@H](CCSC)N([H])C(=O)[C@H](CCC(N)=O)N([H])C(C)=O)[C@H](C(=O)N([H])[C@@H](CCCNC(=N)N)C(=O)O)[C@@H](C)CC\n", + "SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(N)=O)NC(C)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O\n", "Exact Mass: 918.4494\n", "Expected mass: 918.4494\n", "Mass difference: 0.0000\n" @@ -248,8 +248,8 @@ }, { "data": { - "image/jpeg": 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", "text/plain": [ "" ] @@ -261,7 +261,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "SMILES: [H]N([H])[C@@H](CCC(N)=O)C(=O)N([H])[C@@H](CCSC)C(=O)N([H])[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N([H])[C@@H](Cc1cnc[nH]1)C(=O)N([H])[C@H](C(=O)N([H])[C@@H](CCCNC(=N)N)C(N)=O)[C@@H](C)CC\n", + "SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCSC)NC(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O\n", "Exact Mass: 875.4548\n", "Expected mass: 875.4548\n", "Mass difference: 0.0000\n" @@ -310,8 +310,8 @@ }, { "data": { - "image/jpeg": 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", 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", "text/plain": [ "" ] @@ -323,7 +323,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "SMILES: [H]N(C(=O)[C@H](CCC(N)=O)N([H])C(C)=O)C(CCS(C)=O)C(=O)N([H])[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N([H])[C@@H](COP(=O)(O)O)C(=O)N([H])[C@H](C(=O)N([H])[C@@H](CCCNC(=N)N)C(=O)O)[C@@H](C)CC\n", + "SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](COP(=O)(O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)C(CCS(C)=O)NC(=O)[C@H](CCC(N)=O)NC(C)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O\n", "Exact Mass: 964.3838\n", "Expected mass: 964.3838\n", "Mass difference: 0.0000\n" @@ -454,12 +454,12 @@ "data": { "text/plain": [ "array([[0., 1., 0., ..., 0., 0., 0.],\n", - " [1., 0., 2., ..., 0., 0., 0.],\n", - " [0., 2., 0., ..., 0., 0., 0.],\n", + " [1., 0., 1., ..., 0., 0., 0.],\n", + " [0., 1., 0., ..., 0., 0., 0.],\n", " ...,\n", - " [0., 0., 0., ..., 0., 0., 0.],\n", - " [0., 0., 0., ..., 0., 0., 1.],\n", - " [0., 0., 0., ..., 0., 1., 0.]])" + " [0., 0., 0., ..., 0., 2., 1.],\n", + " [0., 0., 0., ..., 2., 0., 0.],\n", + " [0., 0., 0., ..., 1., 0., 0.]])" ] }, "execution_count": 8, @@ -490,72 +490,72 @@ "name": "stdout", "output_type": "stream", "text": [ - "N 0 2 1 0 False\n", - "C 1 3 0 0 False\n", - "O 2 1 0 0 False\n", - "C 3 3 1 0 False\n", - "C 4 2 2 0 False\n", - "C 5 2 2 0 False\n", + "C 0 1 3 0 False\n", + "C 1 2 2 0 False\n", + "C 2 3 1 0 False\n", + "C 3 1 3 0 False\n", + "C 4 3 1 0 False\n", + "N 5 2 1 0 False\n", "C 6 3 0 0 False\n", - "N 7 1 2 0 False\n", - "O 8 1 0 0 False\n", - "N 9 2 1 0 False\n", - "C 10 3 0 0 False\n", - "C 11 1 3 0 False\n", + "O 7 1 0 0 False\n", + "C 8 3 1 0 False\n", + "C 9 2 2 0 False\n", + "O 10 2 0 0 False\n", + "P 11 4 0 0 False\n", "O 12 1 0 0 False\n", - "C 13 3 1 0 False\n", - "C 14 2 2 0 False\n", - "C 15 2 2 0 False\n", - "S 16 3 0 0 False\n", - "C 17 1 3 0 False\n", - "O 18 1 0 0 False\n", - "C 19 3 0 0 False\n", - "O 20 1 0 0 False\n", - "N 21 2 1 0 False\n", - "C 22 3 1 0 False\n", - "C 23 2 2 0 False\n", - "C 24 3 0 0 False\n", - "N 25 1 2 0 False\n", - "O 26 1 0 0 False\n", + "O 13 1 1 0 False\n", + "O 14 1 1 0 False\n", + "N 15 2 1 0 False\n", + "C 16 3 0 0 False\n", + "O 17 1 0 0 False\n", + "C 18 3 1 0 False\n", + "C 19 2 2 0 False\n", + "C 20 2 2 0 False\n", + "C 21 2 2 0 False\n", + "N 22 3 0 0 False\n", + "C 23 3 0 0 False\n", + "O 24 1 0 0 False\n", + "C 25 3 1 0 False\n", + "C 26 2 2 0 False\n", "C 27 3 0 0 False\n", - "O 28 1 0 0 False\n", - "N 29 3 0 0 False\n", - "C 30 2 2 0 False\n", - "C 31 2 2 0 False\n", - "C 32 2 2 0 False\n", + "N 28 1 2 0 False\n", + "O 29 1 0 0 False\n", + "N 30 2 1 0 False\n", + "C 31 3 0 0 False\n", + "O 32 1 0 0 False\n", "C 33 3 1 0 False\n", - "C 34 3 0 0 False\n", - "O 35 1 0 0 False\n", - "N 36 2 1 0 False\n", - "C 37 3 1 0 False\n", - "C 38 2 2 0 False\n", - "O 39 2 0 0 False\n", - "P 40 4 0 0 False\n", + "C 34 2 2 0 False\n", + "C 35 2 2 0 False\n", + "S 36 3 0 0 False\n", + "C 37 1 3 0 False\n", + "O 38 1 0 0 False\n", + "N 39 2 1 0 False\n", + "C 40 3 0 0 False\n", "O 41 1 0 0 False\n", - "O 42 1 1 0 False\n", - "O 43 1 1 0 False\n", - "C 44 3 0 0 False\n", - "O 45 1 0 0 False\n", - "N 46 2 1 0 False\n", - "C 47 3 1 0 False\n", - "C 48 3 0 0 False\n", - "O 49 1 0 0 False\n", - "N 50 2 1 0 False\n", - "C 51 3 1 0 False\n", - "C 52 2 2 0 False\n", - "C 53 2 2 0 False\n", - "C 54 2 2 0 False\n", - "N 55 2 1 0 False\n", - "C 56 3 0 0 False\n", - "N 57 1 1 0 False\n", - "N 58 1 2 0 False\n", - "C 59 3 0 0 False\n", - "O 60 1 0 0 False\n", - "O 61 1 1 0 False\n", - "C 62 3 1 0 False\n", - "C 63 1 3 0 False\n", - "C 64 2 2 0 False\n", - "C 65 1 3 0 False\n" + "C 42 3 1 0 False\n", + "C 43 2 2 0 False\n", + "C 44 2 2 0 False\n", + "C 45 3 0 0 False\n", + "N 46 1 2 0 False\n", + "O 47 1 0 0 False\n", + "N 48 2 1 0 False\n", + "C 49 3 0 0 False\n", + "C 50 1 3 0 False\n", + "O 51 1 0 0 False\n", + "C 52 3 0 0 False\n", + "O 53 1 0 0 False\n", + "N 54 2 1 0 False\n", + "C 55 3 1 0 False\n", + "C 56 2 2 0 False\n", + "C 57 2 2 0 False\n", + "C 58 2 2 0 False\n", + "N 59 2 1 0 False\n", + "C 60 3 0 0 False\n", + "N 61 1 1 0 False\n", + "N 62 1 2 0 False\n", + "C 63 3 0 0 False\n", + "O 64 1 0 0 False\n", + "O 65 1 1 0 False\n" ] } ], diff --git a/docs/nbs/tutorial_smiles.ipynb b/docs/nbs/tutorial_smiles.ipynb index d8227475..7711c23f 100644 --- a/docs/nbs/tutorial_smiles.ipynb +++ b/docs/nbs/tutorial_smiles.ipynb @@ -62,13 +62,13 @@ "name": "stdout", "output_type": "stream", "text": [ - "Lysine SMILES with dummy atoms: N([Fl])([Fl])[C@@]([H])(CCCCN)C(=O)[Ts]\n" + "Lysine SMILES with anchors: [NH2:1][C@@H](CCCCN)C(=O)[OH:2]\n" ] }, { "data": { - "image/jpeg": 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"text/plain": [ "" ] @@ -79,7 +79,7 @@ } ], "source": [ - "print(\"Lysine SMILES with dummy atoms:\", aa_smiles[\"K\"])\n", + "print(\"Lysine SMILES with anchors:\", aa_smiles[\"K\"])\n", "mol = Chem.MolFromSmiles(aa_smiles[\"K\"])\n", "Draw.MolToImage(mol)" ] @@ -88,11 +88,11 @@ "cell_type": "markdown", "metadata": {}, "source": [ - "In this SMILES representation:\n", - "- `[Fl]` represents placeholder atoms for the N-terminus\n", - "- `[Ts]` represents placeholder atoms for the C-terminus\n", + "Each residue is written as the free amino acid, so its SMILES is a valid molecule on its own. Two atoms carry atom-map numbers, the anchors at which the residue is joined to its neighbours:\n", + "- `:1` marks the alpha-amine nitrogen, to which N-terminal modifications and the preceding residue attach\n", + "- `:2` marks the hydroxyl oxygen of the carboxylic acid, which C-terminal modifications and the next residue's amine nitrogen replace\n", "\n", - "These placeholders allow for easy addition of N- and C-terminal modifications." + "Hydrogens on the anchors are recomputed after joining." ] }, { @@ -102,6 +102,8 @@ "\n", "## N-terminal Modifications\n", "\n", + "An N-terminal modification is written as the modified amine, with its nitrogen mapped as `:1`. Acetylation, for example, is acetamide, `[NH2:1]C(C)=O`, and dimethylation is dimethylamine, `[NH:1](C)C`. Bond orders, charges and isotopes of the anchor are taken over, so imines or ring nitrogens can be written directly. C-terminal modifications are written analogously around the hydroxyl oxygen mapped as `:2`, e.g. `[NH3:2]` for amidation.\n", + "\n", "Let's look at the available N-terminal modifications:" ] }, @@ -129,15 +131,32 @@ "- Dimethyl@Any_N-term\n", "- Propionyl@Protein_N-term\n", "- Propionyl@Any_N-term\n", + "- GG@Protein_N-term\n", + "- GG@Any_N-term\n", + "- Formyl@Protein_N-term\n", + "- Formyl@Any_N-term\n", "- Dimethyl:2H(6)13C(2)@Protein_N-term\n", "- Dimethyl:2H(6)13C(2)@Any_N-term\n", "- Dimethyl:2H(4)@Protein_N-term\n", "- Dimethyl:2H(4)@Any_N-term\n", + "- iTRAQ4plex@Protein_N-term\n", + "- iTRAQ4plex@Any_N-term\n", "- Dimethyl:2H(4)13C(2)@Protein_N-term\n", "- Dimethyl:2H(4)13C(2)@Any_N-term\n", + "- iTRAQ4plex114@Any_N-term\n", + "- iTRAQ4plex115@Any_N-term\n", + "- TMT6plex@Protein_N-term\n", + "- TMT6plex@Any_N-term\n", + "- TMT10plex@Any_N-term\n", "- mTRAQ@Any_N-term\n", "- mTRAQ:13C(3)15N(1)@Any_N-term\n", + "- Dimethyl:2H(6)@Any_N-term\n", "- mTRAQ:13C(6)15N(2)@Any_N-term\n", + "- DiLeu4plex115@Any_N-term\n", + "- DiLeu4plex@Any_N-term\n", + "- DiLeu4plex117@Any_N-term\n", + "- DiLeu4plex118@Any_N-term\n", + "- TMTpro@Any_N-term\n", "- mTRAQ@Protein_N-term\n", "- mTRAQ:13C(3)15N(1)@Protein_N-term\n", "- mTRAQ:13C(6)15N(2)@Protein_N-term\n", @@ -145,14 +164,59 @@ "- Carbamidomethyl@Protein_N-term\n", "- Propionamide@Protein_N-term\n", "- Pyridylacetyl@Protein_N-term\n", + "- SATA@Any_N-term\n", + "- SATP@Any_N-term\n", + "- Succinamide@Any_N-term\n", + "- SATA-Succinamide@Any_N-term\n", + "- SATP-Succinamide@Any_N-term\n", + "- Benzyl-TA@Any_N-term\n", + "- Benzyl-TA-Succinamide@Any_N-term\n", + "- Benzyl@Any_N-term\n", + "- Glc-TA@Any_N-term\n", + "- Glc-TA-Succinamide@Any_N-term\n", + "- Gal-b14-Glc-TA@Any_N-term\n", + "- Gal-b14-Glc-TA-Succinamide@Any_N-term\n", + "- Sia-a23-Gal-b14-Glc-TA@Any_N-term\n", + "- Sia-a23-Gal-b14-Glc-TA-Succinamide@Any_N-term\n", + "- iTRAQ4plex116@Any_N-term\n", + "- iTRAQ4plex117@Any_N-term\n", + "- PSMtag@Any_N-term\n", + "- Lactyl@Any_N-term\n", + "- Lactyl@Protein_N-term\n", + "- YnLactyl@Any_N-term\n", + "- YnLactyl@Protein_N-term\n", + "- AlkVS-DTB@Any_N-term\n", + "- AlkVS-DTB-heavy@Any_N-term\n", + "- AlkVSA-DTB@Any_N-term\n", + "- AlkVSA-DTB-heavy@Any_N-term\n", + "- ArAA-DTB@Any_N-term\n", + "- ArAA-DTB-heavy@Any_N-term\n", + "- ArSq-DTB@Any_N-term\n", + "- ArSq-DTB-heavy@Any_N-term\n", + "- ArVS-DTB@Any_N-term\n", + "- ArVS-DTB-heavy@Any_N-term\n", + "- ArVSA-DTB@Any_N-term\n", + "- ArVSA-DTB-heavy@Any_N-term\n", + "- HMN-DTB@Any_N-term\n", + "- HMN-DTB-heavy@Any_N-term\n", + "- IA-DTB@Any_N-term\n", + "- IA-DTB-heavy@Any_N-term\n", + "- Isx-DTB@Any_N-term\n", + "- Isx-DTB-heavy@Any_N-term\n", + "- MMP-DTB@Any_N-term\n", + "- MMP-DTB-heavy@Any_N-term\n", + "- STP-DTB@Any_N-term\n", + "- STP-DTB-heavy@Any_N-term\n", + "- oNBA-DTB@Any_N-term\n", + "- oNBA-DTB-heavy@Any_N-term\n", "\n", - "Biotin SMILES: C(=O)CCCCC1SCC2NC(=O)NC21\n" + "Biotin SMILES: [NH2:1]C(=O)CCCCC1SCC2NC(=O)NC21\n" ] }, { "data": { - "image/jpeg": 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", "text/plain": [ "" ] @@ -197,13 +261,13 @@ "name": "stdout", "output_type": "stream", "text": [ - "Modified Lysine SMILES: [H]N(C(=O)CCCCC1SCC2NC(=O)NC21)[C@@H](CCCCN)C(=O)O\n" + "Modified Lysine SMILES: NCCCC[C@H](NC(=O)CCCCC1SCC2NC(=O)NC21)C(=O)O\n" ] }, { "data": { - "image/jpeg": 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", "text/plain": [ "" ] @@ -237,13 +301,13 @@ "name": "stdout", "output_type": "stream", "text": [ - "Lysine SMILES: [H]N([H])[C@@H](CCCCN)C(=O)O\n" + "Lysine SMILES: NCCCC[C@H](N)C(=O)O\n" ] }, { "data": { - "image/jpeg": 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"text/plain": [ "" ] @@ -279,13 +343,13 @@ "name": "stdout", "output_type": "stream", "text": [ - "Phosphorylated Serine SMILES: O=P(O)(O)OC[C@@H](C(=O)[Ts])N([Fl])([Fl])\n" + "Phosphorylated Serine SMILES: [NH2:1][C@@H](COP(=O)(O)O)C(=O)[OH:2]\n" ] }, { "data": { - "image/jpeg": 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", "text/plain": [ "" ] @@ -317,13 +381,13 @@ "name": "stdout", "output_type": "stream", "text": [ - "Modified Phosphorylated Serine SMILES: [H]N(C(C)=O)[C@@H](COP(=O)(O)O)C(=O)O\n" + "Modified Phosphorylated Serine SMILES: CC(=O)N[C@@H](COP(=O)(O)O)C(=O)O\n" ] }, { "data": { - "image/jpeg": 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", "text/plain": [ "" ] diff --git a/docs/tutorials/adding_smiles.rst b/docs/tutorials/adding_smiles.rst index 5823cf9c..e850c9b4 100644 --- a/docs/tutorials/adding_smiles.rst +++ b/docs/tutorials/adding_smiles.rst @@ -9,6 +9,28 @@ AlphaBase uses SMILES strings to allow users to work with peptides as graphs. Defining your modifications in this way guarantees that the elemental composition is always consistent with the underlying chemistry. See `Wikipedia `_ for more information. +How to write the SMILES +----------------------- +Every SMILES is a complete, valid molecule. The atoms at which building blocks are joined are marked with +atom-map numbers: + +* ``:1`` marks the alpha-amine nitrogen. +* ``:2`` marks the hydroxyl oxygen of the alpha-carboxylic acid. + +Three kinds of SMILES are distinguished by the modification name: + +* **Residue-level modifications** (e.g. ``Phospho@S``) are written as the whole modified amino acid and carry + both anchors, e.g. ``[NH2:1][C@@H](COP(=O)(O)O)C(=O)[OH:2]``. Please write the stereochemistry of the alpha carbon. +* **N-terminal modifications** (``@Any_N-term``, ``@Protein_N-term``) are written as the modified amine and carry + only ``:1``, e.g. acetamide ``[NH2:1]C(C)=O`` for acetylation or dimethylamine ``[NH:1](C)C`` for dimethylation. +* **C-terminal modifications** (``@Any_C-term``, ``@Protein_C-term``) are written as the group replacing the + carboxylic hydroxyl and carry only ``:2``, e.g. methanol ``[OH:2]C`` for methylation or ammonia ``[NH3:2]`` for amidation. + +When joining, the anchor of the modification replaces the anchor of the residue: its element, formal charge and isotope +are taken over, its neighbours are bonded with the written bond orders, and hydrogens are recomputed. +An imine is therefore written as ``[N:1]=C...``, an N-terminal ring nitrogen as ``[nH+:1]1...``, and a +:sup:`15`\ N-labelled terminus as ``[15NH2:1]...``. Hydrogen counts written on an anchor are ignored. + Overview of the workflow ------------------------ 1. Fill three dictionaries (``n_term_modifications``, ``c_term_modifications``, and ``ptm_dict``) with the modification names and the corresponding SMILES strings. @@ -37,6 +59,7 @@ Underlying API Internally the script leverages three public classes / functions: * ``alphabase.smiles.smiles.AminoAcidModifier`` - applies SMILES modifications to an amino-acid backbone +* ``alphabase.smiles.smiles.merge_at_anchors`` - joins two molecules at their anchors; used for terminal modifications and peptide bonds * ``alphabase.constants.atom.ChemicalCompositonFormula`` - converts SMILES ⇒ elemental composition * ``alphabase.constants.modification.add_new_modifications`` - inserts calculated compositions into the global table @@ -50,8 +73,8 @@ Below is a minimal snippet that adds a hypothetical modification called *Foo@K* from alphabase.smiles.adding_smiles import process_modifications, ptm_dict from alphabase.constants.modification import add_new_modifications - # 1) add your SMILES - ptm_dict["Foo@K"] = "CC(O)CN" + # 1) add your SMILES: here a hypothetical 2-hydroxypropyl group on the lysine side chain + ptm_dict["Foo@K"] = "[NH2:1][C@@H](CCCCNCC(C)O)C(=O)[OH:2]" # 2) calculate the composition and store it new_mods = process_modifications(ptm_dict, mod_type="ptm") diff --git a/scripts/convert_legacy_smiles.py b/scripts/convert_legacy_smiles.py new file mode 100644 index 00000000..d9bc9e46 --- /dev/null +++ b/scripts/convert_legacy_smiles.py @@ -0,0 +1,157 @@ +"""Convert the smiles column of the constants tables to the anchor format, in place. + +The tables are amino_acid.tsv and modification.tsv; the anchor format is the one read by +alphabase.smiles.smiles. + +Placeholder format: a residue marks the alpha-amine hydrogens with [Fl] and the +carboxylic hydroxyl with [Ts]. An N-terminal modification either contains [Lv] +standing for the amine nitrogen, or bonds its first atom to that nitrogen. +A C-terminal modification replaces the hydroxyl with its first atom. + +Usage:: + + python scripts/convert_legacy_smiles.py [CONST_FILES_DIR] +""" + +import sys +from pathlib import Path + +from rdkit import Chem + +from alphabase.smiles.smiles import ( + C_TERM_ANCHOR, + N_TERM_ANCHOR, + SmilesKind, + parse_smiles, +) + +DEFAULT_CONST_FILES_DIR = ( + Path(__file__).parents[1] / "alphabase" / "constants" / "const_files" +) + + +def convert_legacy_smiles(smiles: str, kind: SmilesKind) -> str: + """Convert a SMILES written with placeholder atoms into the anchor format. + + Parameters + ---------- + smiles : str + SMILES in the placeholder format. + kind : {"residue", "n_term", "c_term"} + What the SMILES describes. + + Returns + ------- + str + Equivalent SMILES in the anchor format, written starting from an anchor. + + Raises + ------ + ValueError + If the SMILES is invalid or already carries atom maps. + + """ + legacy_mol = Chem.MolFromSmiles(smiles) + if legacy_mol is None: + raise ValueError(f"Invalid SMILES: {smiles}") + # Without [Lv], an N-terminal modification would otherwise silently gain a nitrogen. + if any(atom.GetAtomMapNum() for atom in legacy_mol.GetAtoms()): + raise ValueError(f"SMILES {smiles} is already in the anchor format") + mol = Chem.RWMol(legacy_mol) + + if kind == "residue": + for atom in mol.GetAtoms(): + if atom.GetSymbol() == "Fl": + atom.GetNeighbors()[0].SetAtomMapNum(N_TERM_ANCHOR) + atom.SetAtomicNum(1) + elif atom.GetSymbol() == "Ts": + atom.SetAtomicNum(8) + atom.SetAtomMapNum(C_TERM_ANCHOR) + atom.SetNoImplicit(False) # noqa: FBT003 + elif kind == "n_term": + placeholders = [atom for atom in mol.GetAtoms() if atom.GetSymbol() == "Lv"] + for atom in placeholders: + atom.SetAtomicNum(7) + atom.SetAtomMapNum(N_TERM_ANCHOR) + atom.SetNoImplicit(False) # noqa: FBT003 + if not placeholders: + n_idx = mol.AddAtom(Chem.Atom(7)) + mol.GetAtomWithIdx(n_idx).SetAtomMapNum(N_TERM_ANCHOR) + mol.AddBond(0, n_idx, Chem.BondType.SINGLE) + else: + mol.GetAtomWithIdx(0).SetAtomMapNum(C_TERM_ANCHOR) + + converted = mol.GetMol() + Chem.SanitizeMol(converted) + # Drops the [Fl] turned into hydrogens as well as redundant explicit hydrogens. + converted = Chem.RemoveHs(converted) + root_anchor = C_TERM_ANCHOR if kind == "c_term" else N_TERM_ANCHOR + root_idx = next( + atom.GetIdx() + for atom in converted.GetAtoms() + if atom.GetAtomMapNum() == root_anchor + ) + converted_smiles = Chem.MolToSmiles(converted, rootedAtAtom=root_idx) + parse_smiles(converted_smiles, kind) + return converted_smiles + + +def _kind_of_modification(mod_name: str) -> SmilesKind: + """Classify a modification name as residue-level, N-terminal or C-terminal.""" + # Same classification as AminoAcidModifier; "^Any_N-term" PTMs are residue-level. + if "@Protein_N-term" in mod_name or "@Any_N-term" in mod_name: + return "n_term" + if "@Protein_C-term" in mod_name or "@Any_C-term" in mod_name: + return "c_term" + return "residue" + + +def convert_table(path: Path, *, is_modification_table: bool) -> int: + """Rewrite the smiles column of a tab-separated constants table in place. + + Only the smiles fields change, so the diff of the table stays minimal. + + Parameters + ---------- + path : Path + Path to amino_acid.tsv or modification.tsv. + is_modification_table : bool + Whether the kind of each SMILES must be derived from the modification name; + all rows of amino_acid.tsv are residues. + + Returns + ------- + int + Number of converted SMILES. + + """ + lines = path.read_text().split("\n") + smiles_col = lines[0].split("\t").index("smiles") + n_converted = 0 + for line_idx, line in enumerate(lines[1:], start=1): + fields = line.split("\t") + # Rows without SMILES may omit the trailing empty field. + if smiles_col >= len(fields) or not fields[smiles_col]: + continue + kind = _kind_of_modification(fields[0]) if is_modification_table else "residue" + fields[smiles_col] = convert_legacy_smiles(fields[smiles_col], kind) + lines[line_idx] = "\t".join(fields) + n_converted += 1 + path.write_text("\n".join(lines)) + return n_converted + + +if __name__ == "__main__": + const_files_dir = ( + Path(sys.argv[1]) if len(sys.argv) > 1 else DEFAULT_CONST_FILES_DIR + ) + for file_name, is_modification_table in [ + ("amino_acid.tsv", False), + ("modification.tsv", True), + ]: + n_converted = convert_table( + const_files_dir / file_name, is_modification_table=is_modification_table + ) + print( # noqa: T201 + f"{file_name}: converted {n_converted} SMILES" + ) diff --git a/tests/test_peptide_smiles.py b/tests/test_peptide_smiles.py index b36e7c9d..5db7754d 100644 --- a/tests/test_peptide_smiles.py +++ b/tests/test_peptide_smiles.py @@ -30,7 +30,7 @@ def test_peptide_to_smiles_no_modifications(encoder): assert np.isclose( actual_mass, expected_mass, atol=1e-4 ), "Expected mass does not match actual mass" - expected_smiles = "[H]N([H])[C@@H](CCC(N)=O)C(=O)N([H])[C@@H](CCSC)C(=O)N([H])[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N([H])[C@@H](Cc1cnc[nH]1)C(=O)N([H])[C@H](C(=O)N([H])[C@@H](CCCNC(=N)N)C(=O)O)[C@@H](C)CC" + expected_smiles = "CC[C@H](C)[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCSC)NC(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O" assert smiles == expected_smiles, "Expected SMILES does not match actual SMILES" @@ -49,7 +49,7 @@ def test_peptide_to_smiles_with_modifications(encoder): assert np.isclose( actual_mass, expected_mass, atol=1e-4 ), "Expected mass does not match actual mass" - expected_smiles = "[H]N(C(=O)[C@@H]1CCC(=O)N1[H])C(CCS(C)=O)C(=O)N([H])[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N([H])[C@@H](Cc1cnc[nH]1)C(=O)N([H])[C@H](C(=O)N([H])[C@@H](CCCNC(=N)N)C(=O)O)[C@@H](C)CC" + expected_smiles = "CC[C@H](C)[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)C(CCS(C)=O)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O" assert smiles == expected_smiles, "Expected SMILES does not match actual SMILES" @@ -114,7 +114,7 @@ def test_peptide_to_smiles_multiple_modifications(encoder): assert np.isclose( actual_mass, expected_mass, atol=1e-4 ), "Expected mass does not match actual mass" - expected_smiles = "[H]N(C(=O)[C@H](CCC(N)=O)N([H])C(C)=O)C(CCS(C)=O)C(=O)N([H])[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N([H])[C@@H](COP(=O)(O)O)C(=O)N([H])[C@H](C(=O)N([H])[C@@H](CCCNC(=N)N)C(=O)O)[C@@H](C)CC" + expected_smiles = "CC[C@H](C)[C@H](NC(=O)[C@H](COP(=O)(O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)C(CCS(C)=O)NC(=O)[C@H](CCC(N)=O)NC(C)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O" assert smiles == expected_smiles, "Expected SMILES does not match actual SMILES" @@ -164,13 +164,13 @@ def test_peptide_to_smiles_per_aa_no_modifications(encoder): # When converting the peptide to SMILES per amino acid smiles = encoder.peptide_to_smiles_per_amino_acid(sequence) expected_smiles = [ - "[H]N([H])[C@@H](CCC(N)=O)C(=O)O", - "[H]N([H])[C@@H](CCSC)C(=O)O", - "[H]N([H])[C@@H](CC(N)=O)C(=O)O", - "[H]N1CCC[C@H]1C(=O)O", - "[H]N([H])[C@@H](Cc1cnc[nH]1)C(=O)O", - "[H]N([H])[C@H](C(=O)O)[C@@H](C)CC", - "[H]N([H])[C@@H](CCCNC(=N)N)C(=O)O", + "NC(=O)CC[C@H](N)C(=O)O", + "CSCC[C@H](N)C(=O)O", + "NC(=O)C[C@H](N)C(=O)O", + "O=C(O)[C@@H]1CCCN1", + "N[C@@H](Cc1cnc[nH]1)C(=O)O", + "CC[C@H](C)[C@H](N)C(=O)O", + "N=C(N)NCCC[C@H](N)C(=O)O", ] # Then assert smiles == expected_smiles @@ -184,13 +184,13 @@ def test_peptide_to_smiles_per_aa_multiple_modifications(encoder): # When converting the peptide to SMILES per amino acid smiles = encoder.peptide_to_smiles_per_amino_acid(sequence, mods, mod_sites) expected_smiles = [ - "[H]N(C(C)=O)[C@@H](CCC(N)=O)C(=O)O", - "[H]N([H])C(CCS(C)=O)C(=O)O", - "[H]N([H])[C@@H](CC(N)=O)C(=O)O", - "[H]N1CCC[C@H]1C(=O)O", - "[H]N([H])[C@@H](COP(=O)(O)O)C(=O)O", - "[H]N([H])[C@H](C(=O)O)[C@@H](C)CC", - "[H]N([H])[C@@H](CCCNC(=N)N)C(=O)O", + "CC(=O)N[C@@H](CCC(N)=O)C(=O)O", + "CS(=O)CCC(N)C(=O)O", + "NC(=O)C[C@H](N)C(=O)O", + "O=C(O)[C@@H]1CCCN1", + "N[C@@H](COP(=O)(O)O)C(=O)O", + "CC[C@H](C)[C@H](N)C(=O)O", + "N=C(N)NCCC[C@H](N)C(=O)O", ] # Then assert smiles == expected_smiles @@ -204,13 +204,13 @@ def test_peptide_to_smiles_per_aa_c_terminal_modification(encoder): # When converting the peptide to SMILES per amino acid smiles = encoder.peptide_to_smiles_per_amino_acid(sequence, mods, mod_sites) expected_smiles = [ - "[H]N([H])[C@@H](CCC(N)=O)C(=O)O", - "[H]N([H])[C@@H](CCSC)C(=O)O", - "[H]N([H])[C@@H](CC(N)=O)C(=O)O", - "[H]N1CCC[C@H]1C(=O)O", - "[H]N([H])[C@@H](Cc1cnc[nH]1)C(=O)O", - "[H]N([H])[C@H](C(=O)O)[C@@H](C)CC", - "[H]N([H])[C@@H](CCCNC(=N)N)C(N)=O", + "NC(=O)CC[C@H](N)C(=O)O", + "CSCC[C@H](N)C(=O)O", + "NC(=O)C[C@H](N)C(=O)O", + "O=C(O)[C@@H]1CCCN1", + "N[C@@H](Cc1cnc[nH]1)C(=O)O", + "CC[C@H](C)[C@H](N)C(=O)O", + "N=C(N)NCCC[C@H](N)C(N)=O", ] # Then assert smiles == expected_smiles @@ -224,13 +224,13 @@ def test_peptide_to_smiles_per_aa_N_terminal_modification(encoder): # When converting the peptide to SMILES per amino acid smiles = encoder.peptide_to_smiles_per_amino_acid(sequence, mods, mod_sites) expected_smiles = [ - "[H]N(C(C)=O)[C@@H](CCC(N)=O)C(=O)O", - "[H]N([H])[C@@H](CCSC)C(=O)O", - "[H]N([H])[C@@H](CC(N)=O)C(=O)O", - "[H]N1CCC[C@H]1C(=O)O", - "[H]N([H])[C@@H](Cc1cnc[nH]1)C(=O)O", - "[H]N([H])[C@H](C(=O)O)[C@@H](C)CC", - "[H]N([H])[C@@H](CCCNC(=N)N)C(=O)O", + "CC(=O)N[C@@H](CCC(N)=O)C(=O)O", + "CSCC[C@H](N)C(=O)O", + "NC(=O)C[C@H](N)C(=O)O", + "O=C(O)[C@@H]1CCCN1", + "N[C@@H](Cc1cnc[nH]1)C(=O)O", + "CC[C@H](C)[C@H](N)C(=O)O", + "N=C(N)NCCC[C@H](N)C(=O)O", ] # Then assert smiles == expected_smiles diff --git a/tests/test_smiles.py b/tests/test_smiles.py index 6c2f2445..af303c4d 100644 --- a/tests/test_smiles.py +++ b/tests/test_smiles.py @@ -1,3 +1,4 @@ +import re from collections import defaultdict import pytest @@ -5,9 +6,16 @@ pytest.importorskip("rdkit", reason="rdkit not installed, skipping smiles tests") from rdkit import Chem # noqa: E402 +from rdkit.Chem import rdCIPLabeler # noqa: E402 from alphabase.constants.atom import ChemicalCompositonFormula # noqa: E402 -from alphabase.smiles.smiles import AminoAcidModifier # noqa: E402 +from alphabase.smiles.smiles import ( # noqa: E402 + C_TERM_ANCHOR, + N_TERM_ANCHOR, + AminoAcidModifier, + merge_at_anchors, + parse_smiles, +) aa_modifier = AminoAcidModifier() modify_amino_acid = aa_modifier.modify_amino_acid @@ -16,254 +24,245 @@ c_term_modifications = aa_modifier.c_term_modifications ptm_dict = aa_modifier.ptm_dict - -@pytest.fixture -def alanine_smiles(): - return aa_smiles["A"] - - -@pytest.fixture -def lysine_smiles(): - return aa_smiles["K"] - - -def test_modify_amino_acid_no_modification(alanine_smiles): - result = modify_amino_acid(alanine_smiles) - expected = "N[C@@H](C)C(=O)O" - assert Chem.MolToSmiles(Chem.MolFromSmiles(result)) == Chem.MolToSmiles( - Chem.MolFromSmiles(expected) +ALANINE = "[NH2:1][C@@H](C)C(=O)[OH:2]" +PROLINE = "[NH:1]1CCC[C@H]1C(=O)[OH:2]" +S_PHENYLETHYLAMINE = "[NH2:1][C@@H](C)c1ccccc1" + +# Residues whose alpha-carbon stereo is not written in modification.tsv. +UNDEFINED_ALPHA_CARBON_STEREO = { + "Carbamidomethyl@C", + "Carbamidomethyl@M", + "Phospho@Y", + "Phospho@T", + "Pyridylethyl@C", + "Oxidation@M", + "Propionyl@K", + "Succinyl@K", + "Butyryl@K", + "Crotonyl@K", + "hydroxyisobutyryl@K", + "Pro->3,4-Dehydro-L-proline@P", +} + + +def canonical(smiles: str) -> str: + """Canonicalize, so that different writings of one molecule compare equal.""" + return Chem.MolToSmiles(Chem.MolFromSmiles(smiles)) + + +def cip_labels(mol: Chem.Mol) -> list[str]: + """Return the sorted R/S labels of all stereocentres, independent of atom order.""" + mol = Chem.Mol(mol) + rdCIPLabeler.AssignCIPLabels(mol) + return sorted( + atom.GetProp("_CIPCode") for atom in mol.GetAtoms() if atom.HasProp("_CIPCode") ) -def test_modify_amino_acid_n_term_modification(alanine_smiles): - result = modify_amino_acid(alanine_smiles, n_term_mod="Acetyl@Any_N-term") - expected = "CC(=O)N[C@@H](C)C(=O)O" - assert Chem.MolToSmiles(Chem.MolFromSmiles(result)) == Chem.MolToSmiles( - Chem.MolFromSmiles(expected) +def random_writings(smiles: str, n: int = 8) -> list[str]: + """The same molecule written with its atoms, and hence bonds, in different orders.""" + return list( + Chem.MolToRandomSmilesVect(Chem.MolFromSmiles(smiles), n, randomSeed=42) ) -def test_modify_amino_acid_c_term_modification(alanine_smiles): - result = modify_amino_acid(alanine_smiles, c_term_mod="Methyl@Any_C-term") - expected = "N[C@@H](C)C(=O)OC" - assert Chem.MolToSmiles(Chem.MolFromSmiles(result)) == Chem.MolToSmiles( - Chem.MolFromSmiles(expected) +def alpha_carbon_idx(residue: Chem.Mol) -> int: + """Return the index of the alpha carbon, the atom linking the amine and carboxyl anchors.""" + amine = next(a for a in residue.GetAtoms() if a.GetAtomMapNum() == N_TERM_ANCHOR) + return next( + carbon.GetIdx() + for carbon in amine.GetNeighbors() + for carboxyl in carbon.GetNeighbors() + if any(o.GetAtomMapNum() == C_TERM_ANCHOR for o in carboxyl.GetNeighbors()) ) -def test_modify_amino_acid_both_modifications(alanine_smiles): +@pytest.mark.parametrize( + "residue, n_term_mod, c_term_mod, expected", + [ + ("A", None, None, "N[C@@H](C)C(=O)O"), + ("A", "Acetyl@Any_N-term", None, "CC(=O)N[C@@H](C)C(=O)O"), + ("A", None, "Methyl@Any_C-term", "N[C@@H](C)C(=O)OC"), + ("A", None, "Amidated@Any_C-term", "N[C@@H](C)C(N)=O"), + ("A", "Acetyl@Any_N-term", "Methyl@Any_C-term", "CC(=O)N[C@@H](C)C(=O)OC"), + ("A", "Dimethyl@Any_N-term", None, "CN(C)[C@@H](C)C(=O)O"), + ("A", "Propionyl@Any_N-term", None, "CCC(=O)N[C@@H](C)C(=O)O"), + ("P", "Acetyl@Any_N-term", None, "CC(=O)N1CCC[C@H]1C(=O)O"), + ("Acetyl@K", None, None, "CC(=O)NCCCC[C@H](N)C(=O)O"), + ( + "Acetyl@K", + "mTRAQ@Any_N-term", + None, + "CC(=O)NCCCC[C@H](NC(=O)CN1CCN(C)CC1)C(=O)O", + ), + ], +) +def test_modify_amino_acid(residue, n_term_mod, c_term_mod, expected): + # Given: an amino acid or PTM residue from the tables + residue_smiles = aa_smiles.get(residue) or ptm_dict[residue] + + # When result = modify_amino_acid( - alanine_smiles, n_term_mod="Acetyl@Any_N-term", c_term_mod="Methyl@Any_C-term" - ) - expected = "CC(=O)N[C@@H](C)C(=O)OC" - assert Chem.MolToSmiles(Chem.MolFromSmiles(result)) == Chem.MolToSmiles( - Chem.MolFromSmiles(expected) - ) - - -def test_modify_amino_acid_with_ptm(lysine_smiles): - lysine_with_ptm = ptm_dict["Acetyl@K"] - result = modify_amino_acid(lysine_with_ptm) - expected = "CC(=O)NCCCC[C@H](N)C(=O)O" - assert Chem.MolToSmiles(Chem.MolFromSmiles(result)) == Chem.MolToSmiles( - Chem.MolFromSmiles(expected) + residue_smiles, n_term_mod=n_term_mod, c_term_mod=c_term_mod ) - -def test_modify_amino_acid_with_ptm_and_n_term_mod(lysine_smiles): - lysine_with_ptm = ptm_dict["Acetyl@K"] - result = modify_amino_acid(lysine_with_ptm, n_term_mod="mTRAQ@Any_N-term") - expected = "CC(=O)NCCCC[C@H](NC(=O)CN1CCN(C)CC1)C(=O)O" - assert Chem.MolToSmiles(Chem.MolFromSmiles(result)) == Chem.MolToSmiles( - Chem.MolFromSmiles(expected) + # Then: atom maps are gone and the modification sits on the right atom + assert canonical(result) == canonical(expected) + + +@pytest.mark.parametrize( + "n_term_mod, c_term_mod, match", + [ + ("InvalidMod", None, "Unrecognized N-terminal modification"), + (None, "InvalidMod", "Unrecognized C-terminal modification"), + ], +) +def test_modify_amino_acid_rejects_unknown_modification(n_term_mod, c_term_mod, match): + with pytest.raises(ValueError, match=match): + modify_amino_acid(ALANINE, n_term_mod=n_term_mod, c_term_mod=c_term_mod) + + +@pytest.mark.parametrize( + "n_term_smiles, present, absent", + [ + # double bond to the anchor: an aryl aldimine consumes both amine hydrogens + ("[N:1]=Cc1ccc(C)cn1", "[NX2]=[CX3]", "[NX3;H1][CX4]"), + # charged aromatic anchor: the amine becomes the ring nitrogen of an isoquinolinium + ("c1ccc2c[nH+:1]ccc2c1", "[n+]1ccc2ccccc2c1", "[NX3]"), + # isotope on the anchor carries over to the amine + ("C[15N:1]C", "C[15N](C)[CX4]", "[14N]"), + ], +) +def test_merge_takes_bond_order_charge_and_isotope_from_fragment_anchor( + n_term_smiles, present, absent +): + # Given + residue = Chem.MolFromSmiles(ALANINE) + fragment = Chem.MolFromSmiles(n_term_smiles) + + # When + merged = merge_at_anchors(residue, N_TERM_ANCHOR, fragment, N_TERM_ANCHOR) + + # Then + assert merged.HasSubstructMatch(Chem.MolFromSmarts(present)) + assert not merged.HasSubstructMatch(Chem.MolFromSmarts(absent)) + + +@pytest.mark.parametrize("fragment_smiles", random_writings(S_PHENYLETHYLAMINE)) +def test_merge_keeps_fragment_stereo_next_to_anchor(fragment_smiles): + # Given: (S)-1-phenylethylamine, its stereocentre bonded to the anchor + residue = Chem.MolFromSmiles(ALANINE) + fragment = Chem.MolFromSmiles(fragment_smiles) + + # When + merged = merge_at_anchors(residue, N_TERM_ANCHOR, fragment, N_TERM_ANCHOR) + + # Then: the fragment's stereocentre and L-alanine's alpha carbon both stay S + assert cip_labels(merged) == ["S", "S"] + + +@pytest.mark.parametrize("next_residue_smiles", random_writings(ALANINE)) +def test_merge_keeps_residue_stereo_across_peptide_bond(next_residue_smiles): + # Given: the incoming residue's alpha carbon is bonded to its N anchor + chain = Chem.MolFromSmiles(ALANINE) + next_residue = Chem.MolFromSmiles(next_residue_smiles) + + # When + dipeptide = merge_at_anchors(chain, C_TERM_ANCHOR, next_residue, N_TERM_ANCHOR) + + # Then: L-Ala-L-Ala, and only the outer anchors remain + assert Chem.MolToSmiles(dipeptide) == canonical( + "C[C@H]([NH2:1])C(=O)N[C@@H](C)C(=O)[OH:2]" ) -@pytest.mark.parametrize("n_term_mod", n_term_modifications.keys()) -def test_all_n_term_modifications(alanine_smiles, n_term_mod): - result = modify_amino_acid(alanine_smiles, n_term_mod=n_term_mod) - assert Chem.MolFromSmiles(result) is not None - - -@pytest.mark.parametrize("c_term_mod", c_term_modifications.keys()) -def test_all_c_term_modifications(alanine_smiles, c_term_mod): - result = modify_amino_acid(alanine_smiles, c_term_mod=c_term_mod) - assert Chem.MolFromSmiles(result) is not None - - -def test_invalid_n_term_modification(alanine_smiles): - with pytest.raises(ValueError, match="Unrecognized N-terminal modification"): - modify_amino_acid(alanine_smiles, n_term_mod="InvalidMod") - - -def test_invalid_c_term_modification(alanine_smiles): - with pytest.raises(ValueError, match="Unrecognized C-terminal modification"): - modify_amino_acid(alanine_smiles, c_term_mod="InvalidMod") - - -def test_invalid_amino_acid_smiles(): - with pytest.raises(ValueError): - modify_amino_acid("InvalidSMILES") +@pytest.mark.parametrize( + "smiles, kind, match", + [ + ("InvalidSMILES", "residue", "Invalid SMILES"), + ("CC(=O)N", "n_term", "atom maps [1], found []"), + ("[NH2:1]CC(=O)[NH2:1]", "n_term", "atom maps [1], found [1, 1]"), + ("[NH2:1][C@@H](C)C(=O)O", "residue", "atom maps [1, 2], found [1]"), + ("C[OH:2]", "n_term", "atom maps [1], found [2]"), + ], +) +def test_parse_smiles_rejects_invalid_anchors(smiles, kind, match): + with pytest.raises(ValueError, match=re.escape(match)): + parse_smiles(smiles, kind) + + +@pytest.mark.parametrize( + "target, fragment, match", + [ + # proline's secondary amine has room for one more substituent only + (PROLINE, "C[NH:1]C", "Cannot fuse anchor :1"), + (ALANINE, "CC(=O)N", "Expected exactly one atom with atom map :1"), + ], +) +def test_merge_rejects_impossible_fusion(target, fragment, match): + with pytest.raises(ValueError, match=match): + merge_at_anchors( + Chem.MolFromSmiles(target), + N_TERM_ANCHOR, + Chem.MolFromSmiles(fragment), + N_TERM_ANCHOR, + ) -class TestNTermModWithPlaceholder: - """Tests for N-terminal modification using [Lv] placeholder representing the amine.""" +TABLE_ENTRIES = ( + [pytest.param(s, "residue", id=f"aa {aa}") for aa, s in aa_smiles.items()] + + [pytest.param(s, "residue", id=name) for name, s in ptm_dict.items()] + + [pytest.param(s, "n_term", id=name) for name, s in n_term_modifications.items()] + + [pytest.param(s, "c_term", id=name) for name, s in c_term_modifications.items()] +) - def test_single_neighbor_placeholder_acetyl(self, alanine_smiles): - """Acetyl has one neighbor to [Lv], creating one bond to N.""" - # Given: alanine with [Fl] placeholders and Acetyl modification with [Lv] - acetyl_smiles = n_term_modifications["Acetyl@Any_N-term"] - assert aa_modifier._has_n_term_mod_placeholder(acetyl_smiles) - # When: applying Acetyl modification - result = modify_amino_acid(alanine_smiles, n_term_mod="Acetyl@Any_N-term") +@pytest.mark.parametrize("smiles, kind", TABLE_ENTRIES) +def test_table_entry_carries_anchors_of_its_kind(smiles, kind): + parse_smiles(smiles, kind) - # Then: carbonyl C bonds to N, remaining [Fl] becomes H - expected = "CC(=O)N[C@@H](C)C(=O)O" - assert Chem.MolToSmiles(Chem.MolFromSmiles(result)) == Chem.MolToSmiles( - Chem.MolFromSmiles(expected) - ) - def test_multi_neighbor_placeholder_dimethyl(self, alanine_smiles): - """Dimethyl has two neighbors to [Lv], creating two bonds to N.""" - # Given: alanine with [Fl] placeholders and Dimethyl modification with [Lv] - dimethyl_smiles = n_term_modifications["Dimethyl@Any_N-term"] - assert aa_modifier._has_n_term_mod_placeholder(dimethyl_smiles) - assert dimethyl_smiles == "C[Lv]C" +@pytest.mark.parametrize( + "n_term_mod, c_term_mod", + [(name, None) for name in n_term_modifications] + + [(None, name) for name in c_term_modifications], +) +def test_table_terminal_modification_applies_to_alanine(n_term_mod, c_term_mod): + result = modify_amino_acid(ALANINE, n_term_mod=n_term_mod, c_term_mod=c_term_mod) - # When: applying Dimethyl modification - result = modify_amino_acid(alanine_smiles, n_term_mod="Dimethyl@Any_N-term") + assert Chem.MolFromSmiles(result) is not None - # Then: both methyl carbons bond to N - expected = "CN(C)[C@@H](C)C(=O)O" - assert Chem.MolToSmiles(Chem.MolFromSmiles(result)) == Chem.MolToSmiles( - Chem.MolFromSmiles(expected) - ) - def test_placeholder_detection(self): - """_has_n_term_mod_placeholder correctly identifies placeholder presence.""" - # Given: SMILES with and without placeholder - with_placeholder = "CC(=O)[Lv]" - without_placeholder = "C(=O)C" - - # When/Then: detection returns correct result - assert aa_modifier._has_n_term_mod_placeholder(with_placeholder) is True - assert aa_modifier._has_n_term_mod_placeholder(without_placeholder) is False - - def test_error_when_mod_missing_placeholder(self): - """Raises error when modification mol lacks [Lv] but placeholder method is called.""" - # Given: amino acid mol and modification mol WITHOUT [Lv] placeholder - aa_mol = Chem.MolFromSmiles(aa_smiles["A"]) - mod_without_placeholder = Chem.MolFromSmiles("C(=O)C") - - # When/Then: calling placeholder method raises ValueError - with pytest.raises(ValueError, match="does not contain placeholder"): - aa_modifier._apply_n_term_mod_with_placeholder( - aa_mol, mod_without_placeholder - ) - - def test_error_when_mod_has_multiple_placeholders(self): - """Raises error when modification mol has multiple [Lv] placeholders.""" - # Given: amino acid mol and modification mol with multiple [Lv] placeholders - aa_mol = Chem.MolFromSmiles(aa_smiles["A"]) - mod_with_multiple_placeholders = Chem.MolFromSmiles("[Lv]CC(=O)[Lv]") - - # When/Then: calling placeholder method raises ValueError - with pytest.raises(ValueError, match="expected exactly 1"): - aa_modifier._apply_n_term_mod_with_placeholder( - aa_mol, mod_with_multiple_placeholders - ) - - def test_error_when_aa_missing_fl_placeholder(self): - """Raises error when amino acid lacks [Fl] placeholder.""" - # Given: molecule WITHOUT [Fl] placeholder and modification WITH [Lv] - mol_without_fl = Chem.MolFromSmiles("NCC(=O)O") # Glycine without placeholders - mod_with_placeholder = Chem.MolFromSmiles("CC(=O)[Lv]") - - # When/Then: calling placeholder method raises ValueError - with pytest.raises(ValueError, match="does not contain N-terminal placeholder"): - aa_modifier._apply_n_term_mod_with_placeholder( - mol_without_fl, mod_with_placeholder - ) - - def test_error_when_fl_has_wrong_neighbor_count(self): - """Raises error when [Fl] has more than one neighbor.""" - # Given: programmatically create molecule where [Fl] has two neighbors - # (can't do this via SMILES as RDKit enforces valence) - from rdkit.Chem import Atom, RWMol - - rw_mol = RWMol() - c_idx = rw_mol.AddAtom(Atom(6)) # Carbon - fl_idx = rw_mol.AddAtom(Atom(114)) # Flerovium [Fl] - n_idx = rw_mol.AddAtom(Atom(7)) # Nitrogen - rw_mol.AddBond(c_idx, fl_idx, Chem.rdchem.BondType.SINGLE) - rw_mol.AddBond( - n_idx, fl_idx, Chem.rdchem.BondType.SINGLE - ) # [Fl] now has 2 neighbors - malformed_mol = rw_mol.GetMol() - - mod_mol = Chem.MolFromSmiles("CC(=O)[Lv]") - - # When/Then: raises error about wrong neighbor count - with pytest.raises(ValueError, match="should have exactly one neighbor"): - aa_modifier._apply_n_term_mod_with_placeholder(malformed_mol, mod_mol) - - def test_double_bond_placeholder_gives_imine(self, alanine_smiles): - """[Lv]=C attaches through a double bond, consuming both amine hydrogens.""" - # Given: a modification bonded to [Lv] by a double bond (an aryl aldimine) - mod_mol = Chem.MolFromSmiles("[Lv]=Cc1ccc(C)cn1") - - # When: applying it to alanine - result = aa_modifier._apply_n_term_mod_with_placeholder( - Chem.MolFromSmiles(alanine_smiles), mod_mol +@pytest.mark.parametrize( + "name, smiles", + [ + pytest.param( + name, + smiles, + marks=pytest.mark.xfail( + name in UNDEFINED_ALPHA_CARBON_STEREO, + reason="alpha-carbon stereo missing in modification.tsv", + strict=True, + ), ) - - # Then: the product carries a C=N imine, not a secondary amine - assert result.HasSubstructMatch(Chem.MolFromSmarts("[NX2]=[CX3]")) - assert not result.HasSubstructMatch(Chem.MolFromSmarts("[NX3;H1][CX4]")) - - def test_charged_placeholder_is_detected(self): - """A charged placeholder must still route through the placeholder path.""" - # Given/When/Then: [Lv+] is recognised, not just a bare [Lv] - assert aa_modifier._has_n_term_mod_placeholder("[Lv+]1C=CC2=CC=CC=C2C=1") - assert aa_modifier._has_n_term_mod_placeholder("CC(=O)[Lv]") - assert not aa_modifier._has_n_term_mod_placeholder("CC(=O)N") - - def test_charged_placeholder_gives_aromatic_cation(self, alanine_smiles): - """[Lv+] transfers its charge, letting the amine become a ring nitrogen.""" - # Given: an isoquinolinium written in Kekule form with [Lv+] as the ring N - mod_mol = Chem.MolFromSmiles("[Lv+]1C=CC2=CC=CC=C2C=1") - - # When: applying it to alanine - result = aa_modifier._apply_n_term_mod_with_placeholder( - Chem.MolFromSmiles(alanine_smiles), mod_mol + for name, smiles in {**aa_smiles, **ptm_dict}.items() + # explicitly racemic + if "(DL)" not in name + ], +) +def test_table_residue_defines_alpha_carbon_stereo(name, smiles): + # Given + residue = parse_smiles(smiles, "residue") + + # When + centers = dict( + Chem.FindMolChiralCenters( + residue, includeUnassigned=True, useLegacyImplementation=False ) - Chem.SanitizeMol(result) - - # Then: the N-terminal nitrogen is an aromatic, positively charged ring atom - assert result.HasSubstructMatch(Chem.MolFromSmarts("[n+]1ccc2ccccc2c1")) - - def test_existing_single_bond_mods_are_unchanged(self, alanine_smiles): - """Every [Lv] modification in the registry keeps its previous behaviour.""" - # Given/When/Then: single-bonded, neutral placeholders are unaffected by - # reading bond order and charge, since order == neighbor count and charge == 0 - for name, mod_smiles in n_term_modifications.items(): - if "[Lv]" not in mod_smiles: - continue - result = modify_amino_acid(alanine_smiles, n_term_mod=name) - assert Chem.MolFromSmiles(result) is not None, name - - -@pytest.mark.parametrize("aa, smiles", aa_smiles.items()) -def test_all_amino_acids(aa, smiles): - result = modify_amino_acid(smiles) - assert Chem.MolFromSmiles(result) is not None - + ) -@pytest.mark.parametrize("ptm, smiles", ptm_dict.items()) -def test_all_ptms(ptm, smiles): - result = modify_amino_acid(smiles) - assert Chem.MolFromSmiles(result) is not None + # Then: glycine's alpha carbon is no stereocentre, every other one is assigned + assert centers.get(alpha_carbon_idx(residue), "not a stereocentre") != "?" @pytest.fixture