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Evaluation of errors of interproton distances and correlation time determined from NMR cross-relaxation rates

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Summary

We have analyzed a combined use of the two-dimensional nuclear Overhauser effect in the laboratory frame (NOESY) and in the rotating frame (ROESY) to determine interproton distances and correlation time in medium-sized rigid molecules (Davis, 1987). This method can be applied in the intermediate motional regime, 0.2 < ωoτc, < 5, (τc, correlation time, (ωo resonance frequency). Error limits depend on the motional regime and are smallest near ωoτc=1.14.

The method was tested on six geminal proton pairs in the bicyclic octapeptide (S-deoxo-γ-[R]-OH-Ile3 amaninamide, Mw =870) for which at 297 K in DMSO, a correlation time of 1.0 ns, with a standard deviation of 0.12 ns, and an interproton distance of 1.87 Å, with standard deviation of 0.04 Å, are obtained.

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Abbreviations

NOESY:

nuclear Overhauser enhancement spectroscopy

ROESY:

rotating frame Overhauser spectroscopy

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Authors and Affiliations

  1. Department of Chemistry, University of Naples, 80134, Naples, Italy

    Carla Isernia, Livio Paolillo & Ernesto Russo

  2. European Molecular Biology Laboratory, 6900, Heidelberg, Germany

    Annalisa Pastore

  3. Centro Studi Chimica del Farmaco, University of Rome, Rome, Italy

    Giancarlo Zanotti

  4. Faculty of Physical Chemistry, University of Belgrade, 11001, Belgrade, Yugoslavia

    Slobodan Macura

  5. Department of Biochemistry, Mayo Foundation, 55905, Rochester, MN, USA

    Slobodan Macura

Authors
  1. Carla Isernia
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  2. Livio Paolillo
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  3. Ernesto Russo
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  4. Annalisa Pastore
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  5. Giancarlo Zanotti
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  6. Slobodan Macura
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Isernia, C., Paolillo, L., Russo, E. et al. Evaluation of errors of interproton distances and correlation time determined from NMR cross-relaxation rates. J Biomol NMR 2, 573–582 (1992). https://doi.org/10.1007/BF02192846

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  • DOI: https://doi.org/10.1007/BF02192846

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