Geometry dependent two-dimensional heteronuclear multiplet effects in paramagnetic proteins |
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Authors: | PK Madhu Rita Grandori Karin Hohenthanner Pravat K Mandal Norbert Müller |
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Institution: | Institut für Chemie, Johannes Kepler Universit?t, Linz, Austria. |
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Abstract: | We report experimental observation and numerical simulation of a two-dimensional multiplet effect in the heteronuclear correlation spectrum of a paramagnetic protein that depends on molecular geometry. This effect arises as a consequence of cross-correlated relaxation involving the Curie spin relaxation and internuclear dipolar relaxation mechanisms. It also manifests itself in resolution and sensitivity improvement in transverse relaxation optimised spectroscopy (TROSY) kind of experiments. Characteristic multiplet patterns in heteronuclear coupled two-dimensional NMR spectra encode directional information for the heteronuclear bond with respect to the paramagnetic center. These patterns, which are simulated here using Redfield's relaxation theory, can be used to obtain a new type of geometry restriction for structure determination and refinement of paramagnetic macromolecular systems. |
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Keywords: | Curie spin relaxation cross correlations myoglobin paramagnetic protein TROSY |
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