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. 2018 Jul 4;6:e5125. doi: 10.7717/peerj.5125

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©2018 Papaleo et al.

This is an open access article distributed under the terms of the Creative Commons Attribution License, which permits unrestricted use, distribution, reproduction and adaptation in any medium and for any purpose provided that it is properly attributed. For attribution, the original author(s), title, publication source (PeerJ) and either DOI or URL of the article must be cited.

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We calculated the deviation between experimental and predicted (A) ¹³C and (B) ¹H side-chain chemical shifts from each MD ensemble. The results are shown as a function of the number of replicas used for the averaging of the simulations. The previously determined NMR structure (black) and unbiased MD simulation (green) do not involve replica averaging and are shown as horizontal lines.