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Comparison to NOE-derived distances at 278 K. We compare distances calculated (a) from the folded ensemble, (b) from the misfolded ensemble, and (c) from the full ensemble with the distance bounds estimated from the NMR data. (Green, red, black, and gray curves) Data for ff03∗, ff03w, ff99SB, and CHARMM22/CMAP, respectively; (blue lines) the distance bounds.
