Assignment of Backbone Resonances from Minimal NMR Data Using Connectivity, Torsion Angle Constraints, and Chemical Shifts

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A program is presented which will return the most probable sequence location for a short connected set of residues in a protein given just 13Cα chemical shifts (δ(13Cα)) and data restricting the φ and ψ backbone angles. Data taken from both the BioMagResBank and the Protein Data Bank were used to create a probability density function (PDF) using a multivariate normal distribution in δ(13Cα), φ, and ψ space for each amino acid residue. Extracting and combining probabilities for particular amino acid residues in a short proposed sequence yields a score indicative of the correctness of the proposed assignment. The program is illustrated using several proteins for which structure and 13Cαchemical shift data are available.