title: Interpretation of chemical shifts and coupling constants in macromolecules.
abstract: Recent developments in NMR spectroscopy, along with advances in computational techniques, have produced new approaches to the interpretation of chemical shifts and spin-spin coupling constants in biomolecules. Quantum chemical studies of useful accuracy are now becoming more routine and are increasingly being used in conjunction with experimental studies to map out expected structural patterns for peptides and oligonucleotides. Topics of recent special interest include spin couplings across hydrogen bonds and patterns of chemical shift anisotropies, in both diamagnetic and paramagnetic proteins.
authors.affiliation: Department of Molecular Biology, The Scripps Research Institute, La Jolla, CA 92037, USA. case@scripps.edu
authors.forename: D A
authors.initials: DA
authors.lastname: Case
mesh_terms: D016880:Anisotropy; D019295:Computational Biology; D004578:Electron Spin Resonance Spectroscopy; D006860:Hydrogen Bonding; D009682:Magnetic Resonance Spectroscopy; D009690:Nucleic Acid Conformation; D011487:Protein Conformation; D011789:Quantum Theory