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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. 3 — The structure models were generated by RNAComposer. Chemical shift data in the BP-triplet table are divided into four groups (GC: red; GU: blue; UA: cyan; UG: orange) according to types of the central base pair. a Correlation between chemical shifts calculated by the semiempirical model using original RC parameters (DC set) and chemical shifts in the BP-triplet lookup table. The upper four subplots show the correlation for ¹⁵N, and the lower four show the correlation for ¹H^N. b Correlation between ¹⁵N chemical shifts calculated by the semiempirical model using calibrated RC parameters and ¹⁵N chemical shifts in the BP-triplet lookup table. The semiempirical calculation was carried out by summing up the intrinsic chemical shift of the central base pair and RC contributions from two neighboring base pairs. For each subplot, the intrinsic chemical shift was adjusted so that the semiempirical result and the chemical shift data from the BP-triplet table give the same mean value.