title: NMR chemical shift data and ab initio shielding calculations: emerging tools for protein structure determination.
abstract: In this tutorial review, we discuss the utilization of chemical shift information as well as ab initio calculations of nuclear shieldings for protein structure determination. Both the empirical and computational aspects of the chemical shift are reviewed and the role of molecular dynamics and the accuracy of different computational methods are discussed. It is anticipated that incorporating theoretical information on chemical shifts will increase the accuracy of protein structures, in the solid and liquid state alike, and extend the applicability of NMR spectroscopy to ever larger systems.
authors.affiliation: Groningen Biomolecular Sciences and Biotechnology Institute, University of Groningen, Nijenborgh 4, 9747 AG Groningen, The Netherlands.
authors.forename: Frans A A
authors.initials: FA
authors.lastname: Mulder
authors.forename: Michael
authors.initials: M
authors.lastname: Filatov
mesh_terms: D000465:Algorithms; D002244:Carbon / Q000737:chemistry; D006859:Hydrogen / Q000737:chemistry; D009584:Nitrogen / Q000737:chemistry; D019906:Nuclear Magnetic Resonance, Biomolecular / Q000379:methods*; D017434:Protein Structure, Tertiary; D011506:Proteins / Q000737:chemistry*
chemical_list: D011506:Proteins; D002244:Carbon; D006859:Hydrogen; D009584:Nitrogen