Articles | Volume 5, issue 2
https://doi.org/10.5194/mr-5-103-2024
https://doi.org/10.5194/mr-5-103-2024
Research article
 | 
19 Aug 2024
Research article |  | 19 Aug 2024

Analysis of chi angle distributions in free amino acids via multiplet fitting of proton scalar couplings

Nabiha R. Syed, Nafisa B. Masud, and Colin A. Smith

Model code and software

Smith-Group/syed2024 N. R. Syed et al. https://github.com/smith-group/syed2024

Smith-Group/fitnmr C. A. Smith and J. Dudley https://github.com/smith-group/fitnmr

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Short summary
Scalar couplings give rise to peak splitting in nuclear magnetic resonance (NMR) spectra. Couplings between atoms that span a rotatable bond report on the rotation angle of the bond. Here, we describe a new computational method that can be used to analyze complex patterns of peak splitting. In addition to showing new ways of visualizing and analyzing the underlying data, we uncover how isolated parts of proteins behave differently than when they are embedded in a folded protein.