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. Author manuscript; available in PMC: 2019 Nov 21.
Published in final edited form as: J Phys Chem B. 2018 Nov 8;122(46):10455–10469. doi: 10.1021/acs.jpcb.8b09029

Table 4.

RMSE of Calculated Cα Chemical Shifts and 3JHNHα-coupling Constants with Respect to Experimental Values

Protein ΔδCα RMSE (ppm) 3JHNHα-coupling RMSE (Hz)
ff14SB ff14IDPSFF ff14SB ff14IDPSFF
EGAADAASS 0.72 0.34 0.95 0.42
EGAAEAASS 0.54 0.20 1.01 0.61
EGAAHAASS 0.43 0.33 1.01 0.56
EGAAKAASS 0.25 0.16 0.53 0.36
EGAALAASS 0.32 0.17 0.61 0.50
EGAAPAASS 0.29 0.30 0.79 0.67
EGAAQAASS 0.36 0.18 0.88 0.57
EGAAWAASS 0.31 0.26 0.65 0.44
EGAAYAASS 0.30 0.14 0.76 0.66
Apo Rev (1 μs × 10) 0.64 1.16 1.34 1.03
Apo Rev (200 ns × 50) 0.68 1.19 1.17 1.02
RRE-Rev (200 ns × 5) 2.35 2.62 0.90 1.08