Table 1.
Experimental and calculated 3JHNHα coupling constants with propensities from LEUS simulations after reweighing. φ P distributions are calculated to track the contribution of each conformation to the J value.
| Sys. | Exp.a | LEUS | LEUS Propensitiesb | LEUS φ Preferences | |||||
|---|---|---|---|---|---|---|---|---|---|
| 3JHNHα | 3JHNHα | α | β | PII | UC | [−180°, −100°] | [−100°, 0°] | [0°, 180°] | |
| SER | 7.0 | 6.3±0.01 | 0.17 | 0.24 | 0.49 | 0.10 | 45.0 % | 38.0 % | 17.0 % |
| THR | 7.4 | 7.4±0.01 | 0.16 | 0.25 | 0.44 | 0.15 | 37.4 % | 48.2 % | 14.4 % |
| 1 | 6.2 | 6.5±0.2 | 0.11 | 0.31 | 0.50 | 0.08 | 37.2 % | 56.5 % | 6.3 % |
| 2 | 8.8 | 7.7±0.1 | 0.02 | 0.38 | 0.51 | 0.09 | 23.3 % | 75.1 % | 1.6 % |
| 3 | 6.6 | 6.3±0.1 | 0.07 | 0.28 | 0.56 | 0.09 | 31.6 % | 63.9 % | 4.5 % |
| 4 | 7.4 | 7.7±0.1 | 0.18 | 0.29 | 0.36 | 0.17 | 43.8 % | 54.7 % | 1.5 % |
a Experimental values for Ser & Thr from Ref. [69] and rest are from [28,29], uncertainties not supplied; b Propensities are computed according to the definitions in Figure S2. UC stands for unclassified.