Structural dependencies of h3JNC′ scalar coupling in protein H-bond chains

Nenad Juranić, Martin C. Moncrieffe, Vladimir A. Likić, Franklyn G. Prendergast, Slobodan Macura

Research output: Contribution to journalArticle

42 Scopus citations

Abstract

The H-bond (h3JNC′) and peptide bond (1JNC′) scalar couplings establish connectivity of the electronic structure in the H-bond chains of proteins. The correlated changes of h3JNC′ and 1JNC′ couplings extend over several peptide groups in the chains. Consequently, the electronic structure of the H-bond chains can affect h3JNC′ in a manner that is independent of the local H-bond geometry. By taking this into account, and by using a more complete set of H-bond geometry parameters, we have predicted h3JNC′ couplings in the H-bond chains with deviations commensurate to the standard deviations of the experimentally determined values. We have created a comprehensive database of h3JNC′ and 1JNC′ couplings by measuring the coupling constants in ubiquitin ($β-fold) intestinal fatty acid binding protein (β-barrel) and carp parvalbumin (α-helical).

Original languageEnglish (US)
Pages (from-to)14221-14226
Number of pages6
JournalJournal of the American Chemical Society
Volume124
Issue number47
DOIs
StatePublished - Nov 27 2002

ASJC Scopus subject areas

  • Catalysis
  • Chemistry(all)
  • Biochemistry
  • Colloid and Surface Chemistry

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