ArticleJournal of biomolecular NMR2010
Mapping of protein structural ensembles by chemical shifts.
Article in Journal of biomolecular NMR, 2010. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 4 papers.
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Who cites it
4 citing papers in PubMed.
- Pressure dependence of side chainJournal of biomolecular NMR · 2020Article
- Correlation of chemical shifts predicted by molecular dynamics simulations for partially disordered proteins.Journal of biomolecular NMR · 2015Article
- Combining NMR ensembles and molecular dynamics simulations provides more realistic models of protein structures in solution and leads to better chemical shift prediction.Journal of biomolecular NMR · 2012Article
- Energy landscape of the prion protein helix 1 probed by metadynamics and NMR.Biophysical journal · 2012Article
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Authors and funding
4 authors.
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Abstract
Applying the chemical shift prediction programs SHIFTX and SHIFTS to a data base of protein structures with known chemical shifts we show that the averaged chemical shifts predicted from the structural ensembles explain better the experimental data than the lowest energy structures. This is in agreement with the fact that proteins in solution occur in multiple conformational states in fast exchange on the chemical shift time scale. However, in contrast to the real conditions in solution at ambient temperatures, the standard NMR structural calculation methods as well chemical shift prediction methods are optimized to predict the lowest energy ground state structure that is only weakly populated at physiological temperatures. An analysis of the data shows that a chemical shift prediction can be used as measure to define the minimum size of the structural bundle required for a faithful description of the structural ensemble.
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