Table 10.

Combined RMS Differences and correlations between calculated and experimental NMR backbone N-H relaxation order parameter S² with the C36m additive, original Drude-2013 and optimized Drude-2019 FF.

PDB	Correlation Coefficients			Average Differences			RMS differences
	C36m	Drude-2013	Drude-2019	C36m	Drude-2013	Drude-2019	C36m	Drude-2013	Drude-2019
1UBQ	0.78	0.54	0.64	−0.02	−0.06	−0.02	0.10	0.13	0.09
2QMT	0.59	0.35	0.39	0.08	−0.19	0.02	0.15	0.25	0.14
1MJC	0.76	0.71	0.78	−0.47	−0.22	−0.14	0.48	0.30	0.23
1QX5	0.12	−0.03	0.43	−0.36	−0.25	−0.05	0.42	0.32	0.11
1IFC	0.11	0.01	0.01	−0.04	−0.13	−0.07	0.13	0.22	0.17
6LYT	0.65	0.45	0.42	−0.06	−0.33	−0.10	0.13	0.40	0.19
AVE	0.50	0.34	0.45	−0.15	−0.20	−0.06	0.24	0.27	0.16
SE	0.13	0.12	0.11	0.09	0.04	0.02	0.07	0.04	0.02

Averages (AVE) and standard errors (SE) are over the studied proteins.