Table 1 Complete table of the molecular geometry parameter ηM for amino acids not mentioned in the text.
Amino Acid | Ligand | Zwitterion | Optimized | EEmax(×10−6) | References |
|---|---|---|---|---|---|
Alanine | −3.87 | 31.79 | 39.39 | 2.52 | LALNIN5947 |
51.60 | 3.35 | XIYSAA48 | |||
Arginine | 7.79 | −44.11 | −160.41 | −10.4 | TAQBIY49 |
18.57, 47.18 | 1.2 | ARGHCL1150 | |||
Asparagine | 21.88 | 0.05 | −36.39 | −2.36 | VIKKEG51 |
38.33 | 37.53 | 2.38 | ASPARM0952 | ||
Aspartic Acid | 11.22 | 11.83 | 23.66 | 1.53 | LASPRT0453 |
15.14 | 0.98 | NAGLYB1054 | |||
Cysteine | 10.24 | 8.92 | 10.60 | 0.688 | LCYSTN3655 |
Glutamic Acid | 0.94 | 28.48 | 26.54 | 1.72 | LGLUAC0356 |
153.95 | 10.00 | CAGLCL1057 | |||
Glutamine | −4.76 | 16.43 | 9.22 | 0.60 | GLUTAM0258 |
Histidine | −10.55 | −44.58 | −31.20 | −2.02 | LHISTD1359 |
20.21 | 1.31 | HISTCM1260 | |||
Isoleucine | 5.67 | −5.24, 28.00 | 17.58 | 1.14 | LISLEU0261 |
Isovaline | −0.63 | −1.92 | −16.67 | −1.08 | KIMKUO62 |
119.94 | 7.68 | ||||
Leucine | 1.95 | 34.78 | 30.91 | 2.01 | LEUCIN0463 |
Lysine | 0.53 | 0.09, 42.92 | 19.78 | 1.28 | CUFFUG64 |
−14.82 | −0.96 | LYSCLH1165 | |||
Methionine | −1.52 | −0.34, 19.09 | 26.73 | 1.74 | LMETON1466 |
Norvaline | 5.49 | 26.24 | 33.22 | 2.16 | USOHUH0466 |
10.50 | 0.68 | VUKQID67 | |||
Phenylalanine | 12.10 | 19.3 | 21.15 | 1.37 | QQQAUJ0768 |
Proline | −3.68 | 17.5 | 47.25 | 3.07 | PROLIN0169 |
Serine | 6.84 | 11.83 | 13.53 | 0.88 | LSERIN2870 |
Threonine | −6.43 | 12.20 | −6.24 | −0.41 | LTHREO0447 |
Tryptophan | 18.02 | 6.51 | 1.59 | 0.10 | VIXQOK0171 |
Tyrosine | 19.72 | 28.37 | −8.90 | −0.57 | LTYROS1172 |
Valine | 1.01 | 4.44, 34.52 | 19.87 | 1.29 | LVALIN0573 |
8.47 | 0.55 | VALEHC1174 |