title: Contact model for the prediction of NMR N-H order parameters in globular proteins.
abstract: An analytical relationship is presented for the estimation of NMR S2 order parameters of N-HN vectors of the protein backbone from high-resolution protein structures. The relationship solely depends on close contacts of the peptide plane to the rest of the protein. Application of the relationship to a number of proteins with high-resolution X-ray and NMR structures yields S2 values that are in good agreement with the ones determined from experimental relaxation data.
authors.affiliation: Carlson School of Chemistry and Biochemistry, Clark University, Worcester, Massachusetts 01610, USA.
authors.forename: Fengli
authors.initials: F
authors.lastname: Zhang
authors.forename: Rafael
authors.initials: R
authors.lastname: Brüschweiler
mesh_terms: D016333:HIV Protease / Q000737:chemistry; D008956:Models, Chemical; D019906:Nuclear Magnetic Resonance, Biomolecular / Q000379:methods*; D011506:Proteins / Q000737:chemistry*
chemical_list: D011506:Proteins; D016333:HIV Protease