title: Structural dependencies of h3JNC' scalar coupling in protein H-bond chains.
abstract: The H-bond ((h3)J(NC')) and peptide bond ((1)J(NC')) scalar couplings establish connectivity of the electronic structure in the H-bond chains of proteins. The correlated changes of (h3)J(NC') and (1)J(NC') couplings extend over several peptide groups in the chains. Consequently, the electronic structure of the H-bond chains can affect (h3)J(NC') 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 (h3)J(NC') 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 (h3)J(NC') and (1)J(NC') couplings by measuring the coupling constants in ubiquitin (alphabeta-fold) intestinal fatty acid binding protein (beta-barrel) and carp parvalbumin (alpha-helical).
authors.affiliation: Department of Biochemistry and Molecular Biology, Mayo Graduate School, Mayo Clinic and Foundation, Rochester, MN 55905, USA.
authors.forename: Nenad
authors.initials: N
authors.lastname: Juranić
authors.forename: Martin C
authors.initials: MC
authors.lastname: Moncrieffe
authors.forename: Vladimir A
authors.initials: VA
authors.lastname: Likić
authors.forename: Franklyn G
authors.initials: FG
authors.lastname: Prendergast
authors.forename: Slobodan
authors.initials: S
authors.lastname: Macura
mesh_terms: D000818:Animals; D001059:Apoproteins / Q000737:chemistry; D002347:Carps; D002352:Carrier Proteins / Q000737:chemistry; D000071438:Fatty Acid-Binding Protein 7; D050556:Fatty Acid-Binding Proteins; D006801:Humans; D006860:Hydrogen Bonding; D008958:Models, Molecular; D009363:Neoplasm Proteins; D019906:Nuclear Magnetic Resonance, Biomolecular / Q000379:methods*; D010320:Parvalbumins / Q000737:chemistry; D017433:Protein Structure, Secondary; D011506:Proteins / Q000737:chemistry*; D025521:Tumor Suppressor Proteins; D025801:Ubiquitin / Q000737:chemistry
chemical_list: D001059:Apoproteins; D002352:Carrier Proteins; C107608:FABP7 protein, human; D000071438:Fatty Acid-Binding Protein 7; D050556:Fatty Acid-Binding Proteins; D009363:Neoplasm Proteins; D010320:Parvalbumins; D011506:Proteins; D025521:Tumor Suppressor Proteins; D025801:Ubiquitin