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Predicting NMR Relaxation Rates in Anisotropically Tumbling Proteins through Networks of Coupled Rotators |
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| Authors: | Gabrielle Nodet Dr Daniel Abergel Dr Geoffrey Bodenhausen Prof |
| Institution: | 1. Current address: Institut de Biologie Structurale Jean‐Pierre Ebel (CNRS/CEA/UJF), 41, rue Jules Horowitz, 38027, Grenoble, France;2. Département de Chimie, associé au CNRS, Ecole Normale Supérieure, 24 Rue Lhomond, 75231 Paris Cedex 05, France, Fax: (+33)?144?323?397;3. Institut des Sciences et Ingénierie Chimiques, Ecole Polytechnique Fédérale de Lausanne, BCH 1015 Lausanne, Switzerland |
| Abstract: | We show that the prediction of 15N relaxation rates in proteins can be extended to systems with anisotropic global rotational diffusion by using a network of coupled rotators (NCR), starting from a three‐dimensional structure. The relaxation rates predicted by this method are confronted in several examples with experiments performed by other groups. The NCR spectral density functions are compared with the results obtained from reduced spectral density mapping. The consequence of the timescales of internal motions on the predicted relaxation rates and the effects of the predicted local anisotropy—present only in the case of anisotropic overall tumbling—on dynamic parameters, are discussed. |
| Keywords: | biophysics coupled rotators NMR spectroscopy protein folding protein dynamics |