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. 2019 May 6;20(11):1527–1537. doi: 10.1002/cphc.201900079

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© 2019 The Authors. Published by Wiley-VCH Verlag GmbH & Co. KGaA.

This is an open access article under the terms of the http://creativecommons.org/licenses/by/4.0/ License, which permits use, distribution and reproduction in any medium, provided the original work is properly cited.

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φ _P vs. calculated ³J_HNHα couplings from LEUS simulations for all studied systems. Experimental and calculated ³J values are represented with solid and dashed horizontal lines, respectively. The colors on this Karplus curve indicate the preferred sampling after unbiasing of the LEUS simulations. In the unbiasing procedure, LEUS occurrences (P) are binned with 6° grid spacing. Negative values of lnP set to zero.