Table 1:

Agreement of Sic1 N_conf = 500 ensembles with experimental data ^a

Restraints	χ2 PRE	χ2 13Cα CS	χ2 13Cβ CS	χ2 SAXS	〈E〉exp – 〈E〉ens
TraDES RC (none)	1.51	0.514	0.518	2.03	0.12
SAXS	3.56	0.578	0.575	0.952	0.17
PRE	0.230	0.607	0.632	14.03	−0.18
SAXS+PRE	0.252	0.511	0.462	1.01	0.02
SAXS+PRE+CS	0.246	0.456	0.185	0.986	−0.003

^aN_conf = 500 ensembles are derived by combining conformations from five independently calculated N_conf = 100 ensembles. Differences $|{\langle E\rangle }_{exp}-{\langle E\rangle }_{ens}|\le \sqrt{{\sigma }_{E,exp}^2+{\sigma }_{E,ens}^2}\approx 0.02$ indicate no disagreement between back-calculated and experimental mean transfer efficiencies (see Materials and Methods).