Figure 1. Comparison between simulation and experimental NMR data probing the structure and dynamics of the backbone in folded proteins.

The plot shows the results for (a, b, c) ubiquitin and (d, e, f) GB3. In (a, d) we show the agreement between calculated and experimental scalar couplings, in (b, e) the agreement between calculated and experimental order parameters, and in (c, f) the agreement between calculated and experimental residual dipolar couplings. Low RMSD values or Q scores [39] imply better agreement with experiments. Error bars represent the standard error of the mean.