. Author manuscript; available in PMC: 2020 Aug 13.

Published in final edited form as: J Chem Theory Comput. 2019 Jul 10;15(8):4708–4720. doi: 10.1021/acs.jctc.9b00397

Table 1.

Root-mean-square (RMS) error of PRE effects of simulated ensembles in comparison with experimental measurements.

		c22*	ff99SB-ILDN	ff99SB-ILDN-TIP4P-D	a99SB-disp	c36m	36mw
Residue 7	Control	0.68	0.71	0.35	0.29	0.38	0.21
Residue 7	Folding	0.69	0.70	0.23	0.19	0.50	0.35
Residue 28	Control	0.36	0.42	0.31	0.32	0.27	0.34
Residue 28	Folding	0.34	0.39	0.24	0.34	0.35	0.43
Residue 39	Control	0.48	0.50	0.28	0.31	0.36	0.32
Residue 39	Folding	0.49	0.48	0.26	0.24	0.37	0.31
Residue 61	Control	0.37	0.55	0.23	0.21	0.25	0.31
Residue 61	Folding	0.34	0.60	0.26	0.22	0.32	0.34
Overall RMS error		0.49	0.56	0.27	0.27	0.36	0.33