Table 3.

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

structure	CCR rate r.m.s.d. [s−1] a				3J coupling r.m.s.d. [s−1] b
	HNN/HNN	CαHα/CαHα	HNN/CαHα	CαHα/HNN	HN-Hα	C’-C’	HN-C’	HN-Cβ
	Single structures
2OEDc	1.12	4.71	1.68	1.67	0.98	0.41	0.44	1.07
CCR1d	0.65	4.11	0.98	1.23	0.87	0.62	0.63	1.12
	Ensembles
ENS8e	0.78	3.99	1.61	1.28	0.75	0.33	0.40	1.02
CCR16d	0.15	2.02	0.25	0.29	0.55	0.25	0.39	0.72

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

^bKarplus parameters used were those for the fits to Ace-Ala-NMe,^[111] experimental data^[112,113]

^cCoordinates from RDC-refined X-ray structure,^[99] where H^N and H^α proton positions were subsequently optimized with RDCs^[72,100]

^dEnsemble generated using the CCR data and both 6 sets of H^N-N and H^α-C^α RDCs^[72,100]

^ePreviously determined dynamic ensemble^[103]