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. Author manuscript; available in PMC: 2020 May 3.
Published in final edited form as: J Chem Theory Comput. 2019 Nov 4;15(12):6769–6780. doi: 10.1021/acs.jctc.9b00623

Table 5.

Average of RMSDs for experimental observables of IDPsa

Exp. Type ff03 ff03* ff03w ff03ws ff03CMAP/TIP4PEw ff03CMAP/TIP4PD
Cα 1.332 0.986 1.001 0.849 0.641 0.535
Cβ 0.545 0.607 0.559 0.566 0.461 0.405
C 0.853 0.745 0.649 0.613 0.553 0.544
N 2.545 2.153 2.275 1.958 1.575 1.208
Hα 0.146 0.132 0.137 0.126 0.118 0.114
HN 0.334 0.311 0.320 0.297 0.262 0.237
3JHNHα 1.322 0.996 1.026 0.920 0.475 0.462
RDC 0.928 0.788 0.764 0.737 0.764 0.722
a

The experimental measurements are calculated in 4 different IDP systems at least. Chemical shifts are in ppm, J-coupling constants and RDCs are in Hz.