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. 2021 Mar 11;12:1595. doi: 10.1038/s41467-021-21840-x

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© The Author(s) 2021

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. 7 — a Secondary structure reshuffling of P5abc in the absence of Mg²⁺. Residues showing pronounced RD are colored in red. G164•G176 is a speculated non-native mismatch in the previous study. b Off-resonance ¹⁵N R_1ρ profiles of relevant residues in P5c stem. The on-resonance ¹⁵N R_1ρ profiles and ¹⁵N CEST profiles are available in Supplementary Figs. 12 and 13, respectively. The error bars represent standard deviations (s.d.) estimated using Monte Carlo simulation with 50 iterations. c ¹H^N CEST difference profiles of the same set of residues in P5c stem. The profile of G175 shows an asymmetrical dip caused by a small Δω (black arrow). d Depiction of imino ¹⁵N (left panel) and ¹H^N (right panel) chemical shifts of the excited state relative to the ground state (horizontal lines), as measured by RD (red resonances), and predicted by BP-triplet table (blue resonances), individual noncanonical BP-triplet (solid blue resonances), or semiempirical method (black resonance).