GARANT - A GENERAL ALGORITHM FOR RESONANCE ASSIGNMENT OF MULTIDIMENSIONAL NUCLEAR-MAGNETIC-RESONANCE SPECTRA

A new program for automatic resonance assignment of nuclear magnetic r esonance (NMR) spectra of proteins, GARANT (General Algorithm for Reso nance AssignmeNT), is introduced. Three principal elements used in thi s approach are: (a) representation of resonance assignments as an opti mal match of two graphs describing, respectively, peaks expected from combined knowledge of the primary structure and the magnetization tran sfer pathways in the spect a used, and experimentally observed peaks; (b) a scoring scheme able to distinguish between correct and incorrect resonance assignments; and (c) combination of an evolutionary algorit hm with a local optimization routine. The score that evaluates the mat ch of expected peaks to observed peaks relies on the agreement of the information available about these peaks, most prominently, but not exc lusively, the chemical shifts. Tests show that the combination of an e volutionary algorithm and a local optimization routine yields results that are clearly superior to those obtained when using either of the t wo techniques separately in the search for the correct assignments. GA RANT is laid out for assignment problems involving peaks observed in t wo- and three-dimensional homonuclear and heteronuclear NMR spectra of proteins. (C) 1997 by John Wiley & Sons, Inc.