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Nucleic Acids Research, 1977, Vol. 4, No. 1 99-116
© 1977

Articles

Theoretical study on the proton chemical shifts of hydrogen bonded nucleic acid bases

Claude Giessner-Prettre, Bernard Pullman and Jacqueline Caillet

Instltut de Biologie Physico-Chimique, Laboratoire de Biochimle Théorique associé au C.N.R.S. 13 , rue P. et M. Curie, 5005 Paris, France

Received September 20, 1976. The variation of the proton chemical shifts due to the formation of intermolecular hydrogen bonds is computed for a number of complexes which can be formed between the bases of the nucleic acids. The shifts expected for the isolated base pairs, in particular for the G-N1 H, T(or U)-N3 H protons and the protons of the amino groups of A, G and C, when combined with previous computations on the shifts to be expected upon base stacking, may enable a refined analysis of the high resolution NMR spectra of self complementary polynucleotides or tRNAs. Two examples are presented of a direct computation of proton shifts associated with helix-coil transitions, helpful for deducing the helical structure in solution.


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