. Author manuscript; available in PMC: 2017 Jul 13.

Published in final edited form as: J Am Chem Soc. 2016 Jul 1;138(27):8412–8421. doi: 10.1021/jacs.6b01447

Table 1.

Validation of ensembles and single structures with CCR and ³J coupling data

	CCR rmsd (s⁻¹) ^a				³J coupling rmsd (s⁻¹) ^b
	H^NN/H^NN	C^αH^α/C^αH^α	H^NN/C^αH^α	C^αH^α/H^NN	H^NH^α	C’C’	H^NC’	H^NC^β
Expt. Err	0.19	1.37	0.20	0.26	0.14	0.03	0.10	0.07
	Single structures
2oed ^c	1.12	4.71	1.68	1.67	0.98	0.41	0.44	1.07
2oed ^d	1.03	4.10	1.91	1.42	0.99	0.39	0.42	1.04
Ccr1 ^e,^h	0.65	4.11	0.98	1.23	0.87	0.62	0.63	1.12
	Ensembles
Ens8 ^e,^f	0.78	3.99	1.61	1.28	0.75	0.33	0.40	1.02
Ens16 ^e,^g	0.55	3.74	1.16	1.04	0.71	0.24	0.43	0.68
Ccr16 ^e, ^h	0.15	2.02	0.25	0.29	0.55	0.25	0.39	0.72

bond lengths of 1.041 and 1.117 Å were used to calculate CCRs from structures to account for libration motions that are not present in static structures

Karplus parameters used were those for the fits to Ace-Ala-NMe ,⁶⁸ experimental data ^69,70

Coordinates from RDC-refined X-ray structure ⁵⁶ whose H^N and H^a proton positions were subsequently optimized with RDCs ^48,49

Coordinates re-refined with ³J couplings ⁷¹

Average values calculated from 20 ensembles

Previously determined dynamic ensemble ²²

Ensemble generated using the same data as CCR16 except with exclusion of CCR data

Ensemble generated using the CCR data and both 6 sets of H^N -N and H^a-C^a RDCs; J couplings are only used for independent validation