We propose to establish an archival repository for nuclear magnetic resonance (NMR) spectroscopic data on proteins to be associated with the National Magnetic Resonance Facility at Madison. This sequence-related database will contain primary NMR data (chemical shifts, relaxation rates, matrices of coupling constants, matrices of cross-relaxation rates) and chemical, structural, and dynamic information derived from NMR data (secondary structure, three-dimensional structure, site-specific correlation times and order parameters, site-specific pKa values, hydrogen exchange rates). Laboratories that are active in the NMR field will be encouraged to submit their published results to the database. Access to information in the database will be provided at nominal cost. Database management software will be developed to collect, assemble, maintain, analyze, and disseminate information in the database. Database personnel will conduct research in areas that will utilize the new information afforded by the database: (1) statistical analysis of NMR parameters and their correlation with structural information, (2) graphics routines to be used for display and comparison of protein NMR data, (3) improved methods of sequence-related assignment of protein NMR data, (4) improved methods of extracting structural, dynamic, and chemical information from protein NMR data. A symposium will be organized to assist in developing the format to be used for the database.
