Figure 5. NOE refinement ensembles.

5 structures were taken at 1 ns intervals from the computational structure refinements. Shown are the six residues around the turns (solid color rendering for the four residues around the turns, semi-transparent for the leading and trailing residues), backbone heavy-atoms shown for all residues, and side-chain heavy-atoms included for the four residues around the turns. (A) The V24-N27 turn is observed in most SS-NMR studies, and as show here has a conformation similar to previous unconstrained MD simulations. (B) The induced beta-turn from the d-Pro mutation, V36-V39, is clearly defined.