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).
ASJC Scopus subject areas
- Colloid and Surface Chemistry