Table 2. BII percentages from NMR compared to their simulated counterparts.
| P-MDs | C-MDs | |||
|---|---|---|---|---|
| CC | Δav | CC | Δav | |
| all | 0.42 | 14 (14) | 0.47 | 14 (12) |
| Oligo 1 | 0.62 | 14 (13) | 0.33 | 18 (14) |
| Oligo 2 | 0.31 | 14 (15) | 0.75 | 10 (8) |
| Oligo 3 | 0.32 | 14 (17) | 0.49 | 14 (12) |
| Oligo 4 | 0.36 | 13 (14) | 0.35 | 16 (13) |
The linear correlation coefficient (CC) were calculated between BII percentages (BII%) inferred from experimental δPs and those extracted from the simulations with Parmbsc0εζOLI (P-MDs) and CHARMM36 (C-MDs). Δav represents the average difference between the simulated and experimental BII% values; standard deviations are in brackets.