NMR proton chemical shift prediction of C.C mismatches in B-DNA
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AbstractAccurate prediction of DNA chemical shifts facilitates resonance assignment and allows recognition of different conformational features. Based on the nearest neighbor model and base pair replacement approach, we have determined a set of triplet chemical shift values and correction factors for predicting the proton chemical shifts of B-DNA containing an internal C-C mismatch. Our results provide a reliable chemical shift prediction with an accuracy of 0.07 ppm for non-labile protons and 0.09 ppm for labile protons. In addition, we have also shown that the correction factors for C-C mismatches can be used interchangeably with those for T.T mismatches. As a result, we have generalized a set of correction factors for predicting the flanking residue chemical shifts of pyrimidine.pyrimidine mismatches. (C) 2015 Elsevier Inc. All rights reserved.
All Author(s) ListNg KS, Lam SL
Journal nameJournal of Magnetic Resonance
Volume Number252
Pages87 - 93
LanguagesEnglish-United Kingdom
KeywordsC.C mismatch; DNA; NMR; Prediction; Proton chemical shift
Web of Science Subject CategoriesBiochemical Research Methods; Biochemistry & Molecular Biology; Physics; Physics, Atomic, Molecular & Chemical; Spectroscopy

Last updated on 2021-15-09 at 01:04