Table 14 Number of deviations, |S2(exp) − S2(MD)|, for the 51 S2CH-values, the 11 S2NH-values of Trp and Arg residues and the 17 S2NH2-values of Asn and Gln residues, respectively (Smith et al. 2020), 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 S2 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 7/2/6 12/3/5 9/0/2 6/1/1 5/0/0 1/0/0
MD_4LZT 6/5/5 11/3/6 8/1/2 7/0/0 1/0/0 1/0/0
MD_1IEE 9/3/6 11/1/5 9/2/1 5/1/1 1/0/0 3/0/0
MD_1AKI 7/4/5 6/4/6 16/1/1 8/0/1 0/0/0 2/0/0
MD_2VB1_bb1 + bb2 10/4/3 14/4/6 8/0/2 6/1/0 1/0/0 2/0/0
MD_2VB1_sc1 11/4/8 7/4/4 12/1/1 2/0/0 3/0/0 3/0/0
MD_2VB1_sc1 + sc2 7/3/7 6/1/3 9/5/2 6/0/0 6/0/0 3/0/0
MD_2VB1_bb1 + bb2 + sc1 + sc2 8/4/3 8/5/4 7/0/4 4/1/0 5/0/0 1/0/0