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

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Abstract

We performed density functional calculations of backbone 15N 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 15N shielding tensors of alpha-helical residues is assessed. We show that the proposed quantum chemical computational model is capable of predicting isotropic 15N chemical shifts for an entire protein that are in good correlation with experimental data. However, the individual components of the predicted 15N shielding tensor agree with experiment less well: the computed values show much larger spread than the experimental data, and there is a profound difference in the behavior of the tensor components for alpha-helix/turns and beta-sheet residues. We discuss possible reasons for this.

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Acknowledgments

Supported by NIH grant GM065334 to DF and Francqui Foundation to DSK. We thank Gabriel Cornilescu, Chad Rienstra, and Ben Wylie for making available detailed experimental chemical shift data for comparison and Christopher Jaroniec for insightful discussions.

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Authors and Affiliations

  1. Department of Chemistry and Biochemistry, University of Maryland, College Park, MD, 20742, USA

    Ling Cai, Daniel S. Kosov & David Fushman

  2. Center for Biomolecular Structure and Organization, University of Maryland, 1115 Biomolecular Sciences Bldg (#296), College Park, MD, 20742-3360, USA

    Ling Cai & David Fushman

  3. Department of Physics and Center for Nonlinear Phenomena and Complex Systems, Université Libre de Bruxelles, Campus Plaine, CP 231, Blvd du Triomphe, 1050, Brussels, Belgium

    Daniel S. Kosov

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  1. Ling Cai
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  2. Daniel S. Kosov
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Correspondence to Daniel S. Kosov or David Fushman.

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Cai, L., Kosov, D.S. & Fushman, D. Density functional calculations of backbone 15N shielding tensors in beta-sheet and turn residues of protein G. J Biomol NMR 50, 19–33 (2011). https://doi.org/10.1007/s10858-011-9474-8

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