Table 7.
Correlations between chemical shifts calculated by Shifts 5.6 [85] and those determined experimentally. The correlation coefficients are averaged over trajectories. Standard deviations are given in brackets.
| Force Field | Variant | Cα | Cβ | N |
|---|---|---|---|---|
| Amber ff19SB | wt | 0.982 (0.007) | 0.990 (0.004) | 0.838 (0.036) |
| CC mutant static | 0.984 (0.003) | 0.978 (0.004) | 0.813 (0.029) | |
| CC mutant dynamic | 0.981 (0.006) | 0.978 (0.001) | 0.864 (0.038) | |
| SIRAH | wt | 0.981 (0.001) | 0.991 (0.002) | 0.780 (0.023) |
| CC mutant | 0.972 (0.004) | 0.979 (0.003) | 0.806 (0.037) | |
| Martini 3 | wt | 0.992 | 0.995 | 0.896 |
| CC mutant | 0.990 | 0.979 | 0.853 |