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Percentage populations of each rotamer from MD simulations of blocked dipeptides versus the average populations for each amino acid from NMR experiments on denatured ubiquitin and protein G. Results are given for OPLS-AA (A), OPLS-AA/L (B), and OPLS-AA/M (C). Dashed lines delineate the region of populations that fall within ±20% of the experimental result. Error bars for simulations represent the standard deviation in the populations from triplicate 200 ns simulations.
