Table 7:
Performance of recalibrated (Recal) AMOEBA model in predicting (Ala)5’s Jcoupling constants measured in NMR experiments.98 Conformational sampling is carried out using t-REMD simulations. Values for the original model (Orig) are taken from Ref. 49
| Residue | J-coupling type | J Expt | J Orig | J Recal |
|---|---|---|---|---|
|
| ||||
| Ala-2 | 1J (N,Cα) | 11.36 | 11.066 | 11.041 ± 0.021 |
| Ala-3 | 1J (N,Cα) | 11.26 | 10.923 | 10.873 ± 0.037 |
| Ala-4 | 1J (N,Cα) | 11.25 | 10.922 | 10.948 ± 0.003 |
| Ala-2 | 2J (N,Cα) | 9.20 | 8.448 | 8.122 ± 0.008 |
| Ala-3 | 2J (N,Cα) | 8.55 | 8.170 | 8.223 ± 0.027 |
| Ala-4 | 2J (N,Cα) | 8.40 | 8.232 | 8.015 ± 0.096 |
| Ala-5 | 2J (N,Cα) | 8.27 | 8.250 | 8.159 ± 0.006 |
| Ala-2 | 3J (C,C) | 0.19 | 0.866 | 1.115 ± 0.006 |
| Ala-2 | 3J (Hα,C) | 1.85 | 1.729 | 1.974 ± 0.021 |
| Ala-3 | 3J (Hα,C) | 1.86 | 1.705 | 1.980 ± 0.008 |
| Ala-4 | 3J (Hα,C) | 1.89 | 1.713 | 2.014 ± 0.024 |
| Ala-5 | 3J (Hα,C) | 2.19 | 1.929 | 1.809 ± 0.058 |
| Ala-2 | 3J (HN,C) | 1.13 | 1.087 | 1.948 ± 0.015 |
| Ala-4 | 3J (HN,C) | 1.15 | 1.315 | 1.962 ± 0.037 |
| Ala-5 | 3J (HN,C) | 1.16 | 1.216 | 1.647 ± 0.011 |
| Ala-2 | 3J (HN,Cβ) | 2.30 | 1.819 | 1.474 ± 0.003 |
| Ala-3 | 3J (HN,Cβ) | 2.24 | 1.833 | 1.513 ± 0.027 |
| Ala-4 | 3J (HN,Cβ) | 2.14 | 1.743 | 1.425 ± 0.012 |
| Ala-5 | 3J (HN,Cβ) | 1.96 | 1.584 | 1.785 ± 0.033 |
| Ala-2 | 3J (HN,Hα) | 5.59 | 6.269 | 7.181 ± 0.001 |
| Ala-3 | 3J (HN,Hα) | 5.74 | 5.988 | 7.229 ± 0.046 |
| Ala-4 | 3J (HN,Hα) | 5.98 | 6.079 | 7.309 ± 0.002 |
| Ala-5 | 3J (HN,Hα) | 6.54 | 6.607 | 6.460 ± 0.071 |
| Ala-2 | 3J (HN,Cα) | 0.67 | 0.421 | 0.660 ± 0.001 |
| Ala-3 | 3J (HN,Cα) | 0.68 | 0.614 | 0.663 ± 0.008 |
| Ala-4 | 3J (HN,Cα) | 0.69 | 0.648 | 0.648 ± 0.019 |
| Ala-5 | 3J (HN,Cα) | 0.73 | 0.663 | 0.617 ± 0.002 |
|
| ||||
| RMSE | 0.33 | 0.68 | ||