Abstract: An algorithm was developed to calculate protein solution conforniations from 2D NOESY intensities. With the complete relaxation matrix analysis program MARDIGRAS the H-H atom distance constraints are evaluated. With the distance geometry program DISMAN the three dimensional structures of proteins are calculated which are refined further by the restrained molecular dynamics program r-MD and the energy rninimization program r-EM. With the CORMA program the NOESY intensities of the calculated structures are simulated to compare with the experimental NOESY intensities. Through a series of calculations and refinements the protein conformations arc obtained finally. The algorithm has been tested with the crystal structure of BPTI tresidues 1~30) and shown to be successful and practical.

Key words: NMR, Protein solution confoimations, Calculation and refinement of structures