Statistics for three different types of protein simulations.

<p>^a The ensembles are obtained from MCMC simulations using either OPLS-AA/L with the GB/SA solvent model (OPLS) force field energy or OPLS energy plus a chemical shift energy term from from either ProCS or CamShift. Values are calculated over four runs on each of three protein structures, Ubiquitin, Protein G and SMN Tudor Domain, or their static X-ray structure.</p><p>^b The mean bond length deviation denotes the mean absolute difference between the mean hydrogen bond length observed in the sampled structures to the mean hydrogen bond length observed in the corresponding X-ray structure noted below.