Automated NMR assignments of proteins for high throughput structure determination: TATAPRO II

TATAPRO (Tracked Automated Assignments in Proteins), a novel algorithm for automated NMR assignments in proteins is presented to aid in high throughput protein structure determination. In this version (TATAPRO 11), the 20 amino acid residues are classified into nine distinct categories based on their characteristic C-13(alpha) and C-13(beta) chemical shifts derived statistically using a database of similar to 100,000 shifts. Further, in the current version, the N- and C-terminal residues of an assigned polypeptide stretch are retained during the course of resonance assignments. This results in faster execution time of the program, increased efficiency and greater robustness towards missing peaks.