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. Author manuscript; available in PMC: 2021 May 12.
Published in final edited form as: J Chem Theory Comput. 2020 Apr 27;16(5):3221–3239. doi: 10.1021/acs.jctc.0c00057

Table 9.

Average backbone N-H relaxation order parameter S2 in six proteins. Experimental values and calculated S2 from MD simulations with the C36m, Drude-2013 and Drude-2019 FFs are listed.

PDB Exp C36m Drude-2013 Drude-2019
1UBQ 0.83 0.81 0.77 0.81
2QMT 0.73 0.81 0.54 0.75
1MJC 0.82 0.35 0.60 0.68
1QX5 0.81 0.45 0.56 0.76
1IFC 0.86 0.82 0.73 0.79
6LYT 0.85 0.79 0.52 0.75
AVE 0.82 0.67 0.62 0.76
SE 0.02 0.09 0.04 0.02

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