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Deviation of chemical shifts Δ(ΔδCα −ΔδCβ) (in ppm) in simulations from NMR 13C chemical shifts. (a) and (b) shows Δ(ΔδCα −ΔδCβ) of each peptide from ff99SBws and ff03ws simulations, respectively. (c) shows the average of all peptides in the same force field. Error bars are the standard deviations among the sampled residues. Annotated numbers next to the bar are the number of the residues of that type present in the chosen peptide(s).
