title: Structural dependencies of protein backbone 2JNC' couplings.
abstract: Protein folding can introduce strain in peptide covalent geometry, including deviations from planarity that are difficult to detect, especially for a protein in solution. We have found dependencies in protein backbone (2)J(NC') couplings on the planarity and the relative orientation of the sequential peptide planes. These dependences were observed in experimental (2)J(NC') couplings from seven proteins, and also were supported by DFT calculations for a model tripeptide. Findings indicate that elevated (2)J(NC') couplings may serve as reporters of structural strain in the protein backbone imposed by protein folds. Such information, supplemented with the H-bond strengths derived from (h3)J(NC') couplings, provides useful insight into the overall energy profile of the protein backbone in solution.
authors.affiliation: Department of Biochemistry and Molecular Biology, Mayo Clinic and Foundation, Rochester, Minnesota 55905, USA.
authors.forename: Nenad
authors.initials: N
authors.lastname: Juranić
authors.forename: J J
authors.initials: JJ
authors.lastname: Dannenberg
authors.forename: Gabriel
authors.initials: G
authors.lastname: Cornilescu
authors.forename: Pedro
authors.initials: P
authors.lastname: Salvador
authors.forename: Elena
authors.initials: E
authors.lastname: Atanasova
authors.forename: Hee-Chul
authors.initials: HC
authors.lastname: Ahn
authors.forename: Slobodan
authors.initials: S
authors.lastname: Macura
authors.forename: John L
authors.initials: JL
authors.lastname: Markley
authors.forename: Franklyn G
authors.initials: FG
authors.lastname: Prendergast
mesh_terms: D001426:Bacterial Proteins / Q000737:chemistry; D002147:Calmodulin / Q000737:chemistry; D002247:Carbon Isotopes; D050556:Fatty Acid-Binding Proteins / Q000737:chemistry; D006801:Humans; D006860:Hydrogen Bonding; D008968:Molecular Conformation; D009587:Nitrogen Isotopes; D009842:Oligopeptides / Q000737:chemistry; D010320:Parvalbumins / Q000737:chemistry; D010940:Plant Proteins / Q000737:chemistry; D011487:Protein Conformation; D017510:Protein Folding; D011506:Proteins / Q000737:chemistry*; D025801:Ubiquitin / Q000737:chemistry
chemical_list: D001426:Bacterial Proteins; D002147:Calmodulin; D002247:Carbon Isotopes; D050556:Fatty Acid-Binding Proteins; C034284:IgG Fc-binding protein, Streptococcus; D009587:Nitrogen Isotopes; D009842:Oligopeptides; D010320:Parvalbumins; D010940:Plant Proteins; D011506:Proteins; D025801:Ubiquitin; C024934:crambin protein, Crambe abyssinica