Automated and semiautomated analysis of homo- and heteronuclear multidimensional nuclear magnetic resonance spectra of proteins: the program Pronto.

Publisher Summary This chapter describes the programs MNMR and Pronto. It describes the program as it has been developed for the analysis of both homo- and heteronuclear protein NMR data in two-, three-, and four-dimensional spectra. In Pronto there is no facility that fully automated for the analysis of multidimensional heteronuclear spectra. This is because the analytical tools provided in the program have proved so efficient and because the users of the program typically are specialists. The ultimate goal of making computer programs for the analysis of protein NMR spectra is to create a system that does any step in the analysis automatically. Such a program has so far not been made, although a number of approaches that automate fragments of the analysis have been reported. The strategy for the development of Pronto has been primarily to create a software program that combines automation and user-controlled analysis. The strategy for analyzing NMR data sets is a straightforward process that can relatively easily be described schematically and also translated into a computer program.