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Double‐helical DNA 1 H chemical shifts: an accurate and balanced predictive empirical scheme
Author(s) -
Altona Cornelis,
Faber Dirk H.,
Hoekzema Aldert J. A. Westra
Publication year - 2000
Publication title -
magnetic resonance in chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.483
H-Index - 72
eISSN - 1097-458X
pISSN - 0749-1581
DOI - 10.1002/(sici)1097-458x(200002)38:2<95::aid-mrc592>3.0.co;2-m
Subject(s) - chemistry , chemical shift , residue (chemistry) , analytical chemistry (journal) , stereochemistry , chromatography , biochemistry
Chemical shifts of exchangeable and non‐exchangeable protons in double‐helical B DNA fragments were collected from the literature (1982–97), subjected to statistical analysis and tabulated. The tables are arranged according to the central residue involved (A, G, C and T) and to the 5′‐ and 3′‐flanking residues (triplet model). The standard deviations in the mean (90% confidence limits) are of the order of 0.02–0.04 ppm for most protons. In addition, data on terminal residues were collected (terminal doublets) and it is shown that these shifts play a key role in the empirical determination of physically meaningful shielding/deshielding increments induced by the 5′‐ and 3′‐flanking bases in triplets. The r.m.s. error of the shifts predicted with the aid of our new incremental scheme is 0.01–0.03 ppm. The analysis throws new light on the mechanism involved in the fraying process. Copyright © 2000 John Wiley & Sons, Ltd.