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Nucleic Acids Research, 1983, Vol. 11, No. 4 1143-1149
© 1983

CHEMISTRY

Prediction of 1H NMR chemical shifts of DNA oligomers

R.A. Bell, D. Alkema, J.M. Coddington, P.A. Hader, D.W. Hughes and T. Neilson

Departments of Chemistry and Biochemistry, McMaster University Hamilton, Ontario, L8S 4M1, Canada

Received December 8, 1982. Accepted January 18, 1983.

A set of parameters, devised for the prediction of 1H NMR chemical shifts of heterobase and anomeric protons in the high temperature (< 70°C) spectra of RNA oligomers has been found to be applicable to the corresponding DNA oligomers. Fifteen examples of DNA oligomers that have had high temperature spectra recorded and assigned show a mean absolute difference between predicted and assigned shifts of 0.045 ppm. The parameters for uridine H–5 are applied to the calculation of thymidine methyl group shifts and give excellent agreement with experimental assigned shifts. The RNA parameter set is a practical means of assigning heterobase and anomeric protons in DNA oligomers. A programme using the RNA parameter set has been written which enables the sequence of short DNA oligomers to be predicted from their 1H NMR spectra.


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