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. 2019 May 3;33(6):531–558. doi: 10.1007/s10822-019-00203-1

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© The Author(s) 2019

Open AccessThis article is distributed under the terms of the Creative Commons Attribution 4.0 International License (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted use, distribution, and reproduction in any medium, provided you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made.

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Fig. 14 — NMR-constrained conformer search (purple) and unconstrained search (green) produced substantially different ensembles, when considering the relationship between RDC Q-values and either RMSD or nominal NMR violation energies (top two plots) and also when considering the relationship between energetic components and RMSD (bottom plots); structural overlays (bottom) are for all conformers with Q-values $\leq 0.20$ , with carbon colors matching the plots