RESCUE: An artificial neural network tool for the NMR spectral assignment of proteins

The assignment of the H-1 spectrum of a protein or a polypeptide is the pre requisite for advanced NMR studies. We present here an assignment tool base d on the artificial neural network technology, which determines the type of the amino acid from the chemical shift values observed in the H-1 spectrum . Two artificial neural networks have been trained and extensively tested a gainst a non-redundant subset of the BMRB chemical shift data bank [Seavey, B.R. et al. (1991) J. Biomol. NMR, 1, 217-236]. The most promising of the two accomplishes the analysis in two steps, grouping related amino acids to gether. It presents a mean rate of success above 80% on the test set. The s econd network tested separates down to the single amino acid; it presents a mean rate of success of 63%. This tool has been used to assist the manual assignment of peptides and proteins and can also be used as a block in an a utomated approach to assignment. The program has been called RESCUE and is made publicly available at the following URL: http://www.infobiosud.univ-mo ntp1.fr/rescue.