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. 2016 Jun 7;110(11):2342–2348. doi: 10.1016/j.bpj.2016.04.039

Figure 3.

Figure 3

Validation using independently determined distance constraints from ssNMR. We calculated the mean deviation (ERR; see Materials and Methods) between distances in the structures obtained during our MC simulations and a set of 20 semiquantitative contacts obtained by ssNMR. These values are plotted against the total energy, Etot, which includes the Profasi energy function, chemical shifts, and predicted contacts.