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Thomas GoddardHunter Moseley,² and Gaetano Montelione²

¹Computer Graphics Laboratory
University of California, San Francisco

²Protein 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. Typically it is necessary to correct problems in the input data (peak lists), and rerun AutoAssign. 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.

Spin Graph

A spin graph is well suited for quickly assessing the correctness and completeness of assignments. In collaboration with the Montelione group we have developed a Sparky extension to provide a graphical interface to AutoAssign. Assignments can be calculated and peak lists revised iteratively until correct results are obtained. Missing assignments can be determined by the conventional manual analysis in Sparky.

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