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. 2018 Jan 26;9:384. doi: 10.1038/s41467-017-02592-z

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© The Author(s) 2018

Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as 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. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons license and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/.

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Fig. 6 — Comparison of assigned NOE contacts versus predicted from X-ray structure. Contacts shown as a function of residue pairs along the sequence of α-lytic protease. Upper triangular region shows NOE contacts identified during iterative structure refinement by autoNOE-Rosetta, while that of lower triangular region represents expected contacts as predicted from the X-ray structure (PDB ID 1P01) using a 5.5 Å distance cutoff between all possible proton atom pairs and further removing redundancies due to chemically equivalent protons. Different combinations of input assignments and NOE datasets used are shown as follows. a Supervised assignments with HCNH NOEs. b Supervised assignments with HCNH+HCCH NOEs. c Total number of NOE restraints assigned in a and b (orange) versus predicted from X-ray structure (gray). d 4D-CHAINS TOCSY-NOESY automated assignments with HCNH NOEs. e 4D-CHAINS TOCSY–NOESY automated assignments with HCNH+HCCH NOEs. f Total number of NOE restraints assigned in d and e (orange) versus predicted from X-ray structure (gray)