Figure 8
From: Evolutionary Pareto-optimization of stably folding peptides
Comparison of experimental and simulated spectra. (A) Section corresponding to residues 3, 4, and 7 of the experimental 2D NOESY spectrum of the VH mutant G34L. Right: The corresponding region of the simulated spectrum. Simulations were performed using the predicted structure. (B) A different region is cut out of the whole spectrum. Again in general both regions agree well. However, the signal corresponding to HB3 18/HD 11 is visible in the simulated spectrum on the right side while it is completely missing in the experimental one, indicating for this region a different side-chain orientation between prediction and true solution structure.