title: A protein backbone psi and phi angle dependence of 2J(N(i),C alpha(i-1)): the new NMR experiment and quantum chemical calculations.
abstract: A new pulse sequence exploiting double- and zero-quantum evolution of two-spin 15N-13C' coherence is proposed for the accurate measurements of 2J(N(i),C alpha(i-1)) coupling constants. Application of the new experiment is presented for 13C,15N-labeled ubiquitin sample. The density functional theory calculations of 2J(N(i),C alpha(i-1)) coupling constants have been performed to study their dependence on both psi(i - 1) and phi(i - 1) angle in model peptides, and the results exhibit a good correlation with experimental data.
authors.affiliation: Department of Chemistry, Warsaw University, ul. Pasteura 1, 02-093 Warszawa, Poland. kozmin@chem.uw.edu.pl
authors.forename: Wiktor
authors.initials: W
authors.lastname: Koźmiński
authors.forename: Igor
authors.initials: I
authors.lastname: Zhukov
authors.forename: Magdalena
authors.initials: M
authors.lastname: Pecul
authors.forename: Joanna
authors.initials: J
authors.lastname: Sadlej
mesh_terms: D008958:Models, Molecular; D019906:Nuclear Magnetic Resonance, Biomolecular / Q000379:methods*; D017434:Protein Structure, Tertiary; D011506:Proteins / Q000737:chemistry*
chemical_list: D011506:Proteins