title: Determining stereo-specific 1H nuclear magnetic resonance assignments from distance geometry calculations.
abstract: Stereo-specific 1H nuclear magnetic resonance assignments can be obtained following distance geometry structure calculations. The key to this method is to allow stereo-related atoms or methyls to float between pro-R and pro-S configurations, the final configuration being determined by the experimental constraints. Resonances from stereo-related pairs are given initial random assignments (either pro-R or pro-S) for identifying nuclear Overhauser effects (NOEs). A list of distance constraints using these assignments is compiled and a series of structures calculated where the chirality of non-C alpha chiral centers is not constrained; no pseudoatom corrections are required. Calculated structures are both locally and globally well-determined since the assignments rely upon the structure determination rather than the structure quality relying upon stereo-specific assignments. The method represents a global approach to determining stereo-specific assignments versus previously reported methods where only intraresidue NOEs and J-coupling information are used.
authors.affiliation: Smith Kline & French Laboratories, Research and Development Division, King of Prussia, PA 19406-0939.
authors.forename: P L
authors.initials: PL
authors.lastname: Weber
authors.forename: R
authors.initials: R
authors.lastname: Morrison
authors.forename: D
authors.initials: D
authors.lastname: Hare
mesh_terms: D009682:Magnetic Resonance Spectroscopy; D008433:Mathematics; D008958:Models, Molecular