Density functional calculations of backbone 15N shielding tensors in beta-sheet and turn residues of protein G.

ABSTRACT: We performed density functional calculations of backbone (15)N shielding tensors in the regions of beta-sheet and turns of protein G. The calculations were carried out for all twenty-four beta-sheet residues and eight beta-turn residues in the protein GB3 and the results were compared with the available experimental data from solid-state and solution NMR measurements. Together with the alpha-helix data, our calculations cover 39 out of the 55 residues (or 71%) in GB3. The applicability of several computational models developed previously (Cai et al. in J Biomol NMR 45:245-253, 2009) to compute (15)N shielding tensors of alpha-helical residues is assessed. We show that the proposed quantum chemical computational model is capable of predicting isotropic (15)N chemical shifts for an entire pr

SUBMITTER: Cai L 

PROVIDER: S-EPMC3085593 | biostudies-literature | 2011 May

REPOSITORIES: biostudies-literature