Table 14 Number of deviations, |S²(exp) − S²(MD)|, for the 51 S²_CH-values, the 11 S²_NH-values of Trp and Arg residues and the 17 S²_NH2-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