Table 15 Number of deviations, |S2(exp) − S2(MD)|, for the 121 backbone S2NH-values, (Buck et al. 1995), in the four unrestrained MD simulations starting from four different X-ray crystal structures and in the 3J-coupling time-averaging local-elevation restrained MD simulations starting from the 2VB1 X-ray crystal structure and using different sets of backbone and side-chain restraints. Order parameter values are reported in Table S3 in Supporting Information
From: On the use of 3J-coupling NMR data to derive structural information on proteins
| Simulation | Size of S2 deviation | |||||
|---|---|---|---|---|---|---|
| 0.05–0.1 | 0.1–0.2 | 0.2–0.3 | 0.3–0.4 | 0.4–0.5 | > 0.5 | |
| MD_2VB1 | 27 | 27 | 13 | 6 | 2 | 0 |
| MD_4LZT | 23 | 29 | 14 | 4 | 1 | 1 |
| MD_1IEE | 26 | 32 | 11 | 7 | 1 | 0 |
| MD_1AKI | 32 | 32 | 11 | 4 | 1 | 0 |
| MD_2VB1_bb1 + bb2 | 26 | 34 | 16 | 8 | 0 | 0 |
| MD_2VB1_sc1 | 27 | 34 | 15 | 6 | 0 | 0 |
| MD_2VB1_sc1 + sc2 | 26 | 28 | 23 | 8 | 0 | 0 |
| MD_2VB1_bb1 + bb2 + sc1 + sc2 | 20 | 36 | 14 | 7 | 0 | 0 |