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A NOESY-HSQC simulation program, SPIRIT

Academic Article
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Overview

authors

  • Zhu, L. M.
  • Dyson, Jane
  • Wright, Peter

publication date

  • January 1998

journal

  • Journal of Biomolecular NMR  Journal

abstract

  • A program SPIRIT (Simulation Program considering Incomplete Recovery of z magnetization and INEPT Transfer efficiency) has been developed to simulate three-dimensional NOESY-HSQC spectra. This program takes into account (1) different transfer efficiency during INEPT and reverse INEPT durations due to differential relaxation rates and 1J coupling constants; (2) the different effect of the sensitivity-enhancement scheme on CH, CH2 and CH3 systems; and (3) incomplete recovery of longitudinal magnetization between scans. The simulation program incorporates anisotropic tumbling mode for symmetric tops, and allows for differential external relaxation rates for protons. Some well-defined internal motions, such as the fast rotation of methyl groups, are taken into account. The simulation program also allows for input of multiple conformations and their relative populations to calculate the average relaxation matrix to account for slow internal motions. With the SPIRIT program, the sensitivity-enhanced NOESY-HSQC experiment can be used directly in the evaluation of the accuracy of structures, which can potentially be improved by direct refinement against the primary data.

subject areas

  • Computer Simulation
  • Escherichia coli
  • Evaluation Studies as Topic
  • Magnetic Resonance Spectroscopy
  • Models, Molecular
  • Protein Conformation
  • Software
  • Thioredoxins
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Research

keywords

  • HSQC, heteronuclear single quantum correlation
  • INEPT, insensitive nuclei enhanced by polarization transfer
  • NOESY, nuclear Overhauser enhancement spectroscopy
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Identity

International Standard Serial Number (ISSN)

  • 0925-2738

Digital Object Identifier (DOI)

  • 10.1023/a:1008252526537

PubMed ID

  • 9566311
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Additional Document Info

start page

  • 17

end page

  • 29

volume

  • 11

issue

  • 1

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