| Deriving accurate interproton distances from ROESY spectra with limited knowledge of scalar coupling constants via the CARNIVAL algorithm. An iterative complete-relaxation-matrix approach. | |
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MedLine Citation:
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PMID: 7743074 Owner: NLM Status: MEDLINE |
Abstract/OtherAbstract:
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A method (termed CARNIVAL) for accurately determining distances from proton homonuclear rotating-frame Overhauser effect spectroscopy (ROESY) is described. The method entails an iterative calculation of the relaxation matrix using methodology introduced with the MARDIGRAS algorithm for analysis of two-dimensional nuclear Overhauser effect spectra (B. A. Borgias and T. L. James, J. Magn. Reson. 87, 475, 1990). The situation is complicated in the case of ROESY as spectral peak intensities are influenced by resonance offset and contributions from homonuclear Hartmann-Hahn (HOHAHA) transfer if the nuclear spins are related by scalar coupling. The effects of spin-locking field strength on distance determinations and the ensuing distance errors incurred when HOHAHA corrections are made with limited knowledge of scalar (J) coupling information have been evaluated using simulated ROESY intensities with a model peptide structure. It has been demonstrated that accurate distances can be obtained with little or no explicit knowledge of the homonuclear coupling constants over a moderate range of spin-locking field strengths. The CARNIVAL algorithm has been utilized to determine distances in a decapeptide using experimental ROESY data without measured coupling constants. |
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Authors:
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H Liu; D L Banville; V J Basus; T L James |
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Publication Detail:
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Type: Journal Article; Research Support, U.S. Gov't, P.H.S. |
Journal Detail:
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Title: Journal of magnetic resonance. Series B Volume: 107 ISSN: 1064-1866 ISO Abbreviation: J Magn Reson B Publication Date: 1995 Apr |
Date Detail:
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Created Date: 1995-06-12 Completed Date: 1995-06-12 Revised Date: 2007-11-14 |
Medline Journal Info:
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Nlm Unique ID: 9309764 Medline TA: J Magn Reson B Country: UNITED STATES |
Other Details:
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Languages: eng Pagination: 51-9 Citation Subset: IM |
Affiliation:
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Department of Pharmaceutical Chemistry, University of California, San Francisco 94143-0446, USA. |
Export Citation:
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APA/MLA Format Download EndNote Download BibTex |
| MeSH Terms | |
Descriptor/Qualifier:
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Algorithms Amino Acid Sequence Hydrogen Magnetic Resonance Spectroscopy / methods* Molecular Sequence Data Peptides / chemistry Protons |
| Grant Support | |
ID/Acronym/Agency:
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GM 39247/GM/NIGMS NIH HHS; GM 41639/GM/NIGMS NIH HHS; RR01695/RR/NCRR NIH HHS |
| Chemical | |
Reg. No./Substance:
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0/Peptides; 0/Protons; 1333-74-0/Hydrogen |
From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine
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