Evaluation of errors of interproton distances and correlation time determined from NMR cross-relaxation rates
| Autor: | Ernesto Russo, Annalisa Pastore, Giancarlo Zanotti, Carla Isernia, Slobodan Macura, Livio Paolillo |
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| Přispěvatelé: | Isernia, Carla, L., Paolillo, E., Russo, A. L., Pastore, G. ZANOTTI AND S., Macura |
| Jazyk: | angličtina |
| Rok vydání: | 1992 |
| Předmět: |
Proton
Interproton distance Nuclear Overhauser effect 010402 general chemistry 01 natural sciences Biochemistry Molecular physics Standard deviation 030218 nuclear medicine & medical imaging Correlation 03 medical and health sciences 0302 clinical medicine Nuclear magnetic resonance 2D NMR Evaluation of error Correlation time Spectroscopy Amaninamide Geminal Bicyclic molecule Chemistry Cross relaxation 0104 chemical sciences ROESY Peptide Cross-relaxation Two-dimensional nuclear magnetic resonance spectroscopy NOESY |
| Popis: | 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. © 1992 ESCOM Science Publishers B.V. |
| Databáze: | OpenAIRE |
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