. Author manuscript; available in PMC: 2019 Jul 5.

Published in final edited form as: J Phys Chem B. 2018 Jun 21;122(26):6673–6689. doi: 10.1021/acs.jpcb.8b02144

Table 1.

Correspondence between simulation and experiment for EnHD

	AMBER		GROMACS		ilmm		NAMD

	R^b	RMSE^c	R^b	RMSE^c	R^b	RMSE^c	R^b	RMSE^c

B-factor	0.82	0.65	0.87	1.24	0.83	0.4	0.83	1.1
Cα CS^a	0.98	0.83	0.98	0.83	0.96	0.95	0.98	0.75
Cβ CS	0.99	0.66	0.99	0.7	0.99	0.82	0.99	0.71
C CS	0.90	1.69	0.88	1.63	0.91	1.84	0.92	1.57
N CS	0.84	1.02	0.85	1.1	0.82	0.92	0.86	0.86
Hα CS	0.92	0.13	0.92	0.13	0.87	0.17	0.92	0.14
H CS	0.75	0.38	0.77	0.37	0.79	0.35	0.82	0.34
³J_HN,Hα	0.68	1.10	0.82	0.70	0.70	0.94	0.83	0.87
S²	0.71	0.13	0.90	0.08	0.78	0.11	0.94	0.07

^a.

CS = Chemical shift

^b.

R = Pearson’s correlation coefficient

^c.

RMSE = root mean squared error