A Constraint-Based Assignment System for Automating Long Side Chain Assignments in Protein 2D NMR Spectra

Scott Leishman, Peter M. D. Gray, and John E. Fothergill

The sequential assignment of protein 2D NMR data has been tackled by many automated and semi-automated systems. One area that these systems have not tackled is the searching of the TOCSY spectrum looking for cross peaks and chemical shift values for hydrogen nuclei that are at the end of long side chains. This paper describes our system for solving this problem using constraint logic programming and compares our constraint satisfaction algorithm to a standard backtracking version.


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