. Author manuscript; available in PMC: 2022 Jun 19.

Published in final edited form as: Chemphyschem. 2018 Sep 3;20(2):178–196. doi: 10.1002/cphc.201800602

Table 2.

Slope s and Pearson’s correlation coefficient r between experimental and predicted R = R_{DD(I1I2)/DD(S1S2)} + R_{DD(I1S2)/DD(S1I2)} CCR rates obtained from rigid and dynamic GB3 models.

CCR rate	model	s ^* ^†	r ^*
R_{DD(HNiNi/HNi+1Ni+1)} + R_{DD(HNiNi+1/HNi+1Ni)}	2OED-DIDC, rigid, pairs i = 40, 41 excluded	0.72/0.81	0.96
R_{DD(HNiNi/HNi+1Ni+1)} + R_{DD(HNiNi+1/HNi+1Ni)}	2OED-DIDC, S^{2 §}, pairs i = 40, 41 excluded	0.89/1.01	0.97
R_{DD(HAiCAi/HAi-1CAi-1)} + R_{DD(HAiCAi-1/HAi-1CAi)}	2OED-DIDC, rigid, pairs i = 11, 40 excluded	0.76/0.88	0.97
R_{DD(HAiCAi/HAi-1CAi-1)} + R_{DD(HAiCAi-1/HAi-1CAi)}	2OED-DIDC, S^{2 §}, pairs i = 11, 24, 40 excluded	0.90/1.03	0.97
R_{DD(HNiNi/HAiCAi)} + R_{DD(HAiNi/HNiCAi)}	2OED-DIDC, rigid	0.75/0.86	0.98
R_{DD(HNiNi/HAiCAi)} + R_{DD(HAiNi/HNiCAi)}	2OED-DIDC, S^{2 §}, pairs i = 12, 40 excluded	0.92/1.05	0.98
R_{DD(HNiNi/HAi-1CAi-1)} + R_{DD(HAi-1Ni/HNiCAi-1)}	2OED-DIDC, rigid, pairs i = 12, 41 excluded	0.76/0.87	0.99
R_{DD(HNiNi/HAi-1CAi-1)} + R_{DD(HAi-1Ni/HNiCAi-1)}	2OED-DIDC, S^{2 §}	0.90/1.03	0.98

x axis is the predicted and y axis the experimental rate; coordinates were taken from RDC-refined X-ray structure 2OED^[99], whose H^N and H^α proton positions were subsequently re-optimized with RDCs^[72,100]

^†

The first and second entries are calculated with r_HN = 1.02 Å/r_HαCα = 1.09 Å and r_HN = 1.041 Å/r_HαCα= 1.117 Å, respectively.

^§

Theoretical CCR rates calculated with r_HN = 1.02 Å and r_HαCα = 1.09 Å are scaled with RDC order parameters, ^[72,100] uncorrelated motion is assumed.