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