Upgrading the CheShift-2 Server: 13Cbeta Chemical Shift Predictions in Proteins

ICAZATTI, ALEJANDRO; MARTIN, OSVALDO A.; ARNAUTOVA, YELENA A.; SCHERAGA, HAROLD A.; VILA, JORGE A.

San Javier, Tucumán

Congreso; XLI Reunión Anual de la Sociedad Argentina de Biofísica; 2012

Since the seminal work of Spera and Bax 1 (1991) the observed 13Cbeta chemical shifts (CS) have been used, predominantly, to determine conformational preferences of the backbone of polypeptides chains, although it could also contain very valuable information about side-chainconformational preferences. In order to explore this possibility, we have expanded our CheShift-2 server2 to include the prediction of the 13Cbeta CS of protein structures. We have generated a database of 13Cbeta CS for more than ~600,000 conformations as a function of the phi, psi, omega, chi1 and chi2 torsional angles for all 20 naturally occurring amino acids, except Gly. The 13Cbeta CS for each of these conformation was computed at the DFT level of theory 3. The aim of this work was to upgrade the protein structure validation Web server CheShift-2 by including the prediction of the 13Cbeta CS and to explore its possible advantages compared with the use of the 13Calpha CS alone.