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. 2021 Feb 25;22(2):1499–1507. doi: 10.1093/bib/bbab056

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© The Author(s) 2021. Published by Oxford University Press.

This is an Open Access article distributed under the terms of the Creative Commons Attribution License (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted reuse, distribution, and reproduction in any medium, provided the original work is properly cited.

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Ionizable group properties in the trimer dataset. Predicted changes in ionizable group pKas in a heat map, from brighter red (destabilizing) to darker blue (stabilizing), with separate panels for S1 (upper) and S2 (lower) proteins. Calculations are grouped according to open and closed monomers (RBD), as indicated. Sequence conservation across coronaviruses is shown with a deeper purple for greater conservation. Residues discussed in the text are listed, and the extent of NTD and RBD domains is displayed for S1.