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Influence of Hyperfine Coupling Strain on Two-Dimensional ESEEM Spectra from I = 1/2 Nuclei

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Abstract

HYSCORE, a variant of two-dimensional ESEEM spectroscopy, is currently one of the most effective tools in high-resolution solid-state EPR spectroscopy. Our systematic studies of hydrogen bonds with semiquinones in 15N-labeled proteins have previously provided us with an extensive collection of 15N HYSCORE spectra produced by N–H…O nitrogen donors. Examination of these spectra has indicated in several cases lineshape distortions not described by available theoretical models. We were able to explain all observed artificial phenomena in the 15N spectra of semiquinones considering a single mechanism—strain of the isotropic hyperfine interaction. In this review article, we introduce the HYSCORE experiment and the theoretical background for spectra of I = 1/2 nuclei in orientation-disordered samples. We then present a description of the observed lineshape distortions and an explanation of the hyperfine strain’s influence on the experimental spectra. In the final part of the article, we discuss (i) similar lineshape distortions found in previously published spectra from 15N, 29Si, 31P, and 57Fe nuclei that can be explained using the approach applied for the analysis of the 15N spectra of semiquinones, and (ii) a recently published analysis of 31P spectra with a different type of lineshape distortion based on a more sophisticated method, where the strength of anisotropic coupling is correlated with the sign and value of the isotropic constant in different conformations of a Cu(II) complex.

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Acknowledgements

This work was supported by Grant DE-FG02-08ER15960 (S.A.D.) from the Chemical Sciences, Geosciences and Biosciences Division, Office of Basic Energy Sciences, Office of Sciences, U.S. Department of Energy.

This article is dedicated to the memory of Professor Yakov S. Lebedev on the occasion of his 85th anniversary. S.A.D. had the privilege to know Prof. Lebedev personally and to communicate with him during his 20 years of work at the Russian Academy of Sciences. He always received encouraging support and help from Prof. Lebedev at multiple stages of his career in the world of magnetic resonance.

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Authors and Affiliations

  1. Department of Veterinary Clinical Medicine, University of Illinois at Urbana-Champaign, Urbana, IL, 61801, USA

    Sergei A. Dikanov

  2. RubrYc, Inc., 733 Industrial Road, San Carlos, CA, 94403, USA

    Alexander T. Taguchi

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  1. Sergei A. Dikanov
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  2. Alexander T. Taguchi
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Correspondence to Sergei A. Dikanov.

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Dikanov, S.A., Taguchi, A.T. Influence of Hyperfine Coupling Strain on Two-Dimensional ESEEM Spectra from I = 1/2 Nuclei. Appl Magn Reson 51, 1177–1200 (2020). https://doi.org/10.1007/s00723-020-01246-6

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