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. 2017 Nov 27;7:16338. doi: 10.1038/s41598-017-15997-z

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© The Author(s) 2017

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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Predicted pKas of cysteines in the hu1627 dataset. Three subsets of cysteines are shown in plots of cumulative percentage distributions: all cysteines in these structures (All Cys, 8559), only Cys located at the first position in an α-helix (NT Cys, 216), and the NT subset further restricted to include only those with SASA > 0.1 Å² (NT SASA Cys, 145). Each set contains cysteines that have predicted pKas > 15. These tend to arise for buried groups with high desolvation penalties, and are accordingly less evident for the NT SASA Cys set.