Fig. 4.
Two-state eNOE structure and sensitivity of eNOEs to motional effects. a The number of allowed states in the structure calculation is shown on the x axis, and the corresponding CYANA target function on the y axis. b State separation enforced by distance violation in the single-state structure for G10. Distances that are at least 0.2 Å too short or too long are shown in blue and red, respectively, and the resulting two-state ensemble is represented with five conformers for each state. c‒e Comparison of order parameters S2 back-calculated from the two-state ensemble and experimentally and computationally derived S2. eNOE S2 of C8H8 (c), C1’H1’ (d) and C5H5 (e) are shown in blue, NMR relaxation S2 in red and molecular dynamics simulation S2 in orange. Further comparisons are shown in Supplementary Fig. 3 the Supporting Information. f C1 and eNOE bundles with atoms 9H2’ and 10H8 colored in white, and the distances between them shown by red lines