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. 2017 Jul 13;7:5343. doi: 10.1038/s41598-017-05557-w

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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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Calculation of CSP vectors to represent peak shifts from ligand binding for the PCA and CONCISE analyses. The x-axis refers to the ¹H chemical shift scale of the TROSY spectra and the y-axis the ¹⁵N chemical shift scale normalized by 0.2-fold to the ¹H scale. (A and B) refer to wt PMM/PGM and PMM/PGM(S108C). (A) Green and cyan symbols represent their initial peak positions and brown and purple symbols their positions when shifted by ligand or covalent modification. (B) In order to compare perturbations of covalently different A and B species, their initial peak positions are shifted to the origin at (0, 0). The CSP vectors of A and B share this origin. Ligand-binding perturbations refer to the initial free state as the origin. E_deP refers to E_P as the origin. In the biplots, the S108C perturbation refers to wt E_P as the origin.