Automated Assignment of NMR Spectra Thomas Goddard , Hunter Moseley , and Gaetano Montelione Computer Graphics Laboratory University of California, San Francisco Protein NMR Spectroscopy Laboratory Center for Advanced Biotechnology and Medicine Rutgers University Gaetano Montelione's lab at Rutgers has developed a program to automatically assign NMR spectra. Their program, called AutoAssign , determines protein backbone chemical shift assignments. This step in the determination of a protein structure is presently done by hand using interactive graphics in most NMR labs.
Manual assignment can take weeks or months to complete depending on the size of the protein.
AutoAssign can determine backbone resonance assignments for a small protein in seconds. The main task is then to verify the correctness and completeness of the assignments. This process is iterated until satisfactory results are obtained. The Computer Graphics Lab has developed a program, Sparky , to interactively display and assign NMR spectra. We developed a novel interface for analysis of NMR assignments called a spin graph .