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Methods are outlined for assigning the guanine-N(1)H and thymine-N(3)H protons to particular base pairs in the proton nuclear magnetic resonance spectra of double-stranded oligodeoxyribonucleotides of known sequence in aqueous solution. Ring current calculations have been used to evaluate the upfield shifts of the guanine-N(1)H and thymine-N(3)H protons from the pyrimidine and purine rings of nearest-neighbor base pairs in DNA B-type double-helical structures. Chemical shifts of 13.6 +/- 0.1 ppm and 14.6 +/- 0.2 ppm are assigned to the guanine-N(1)H proton of an isolated G.C base pair and the thymine-N(3)H proton of an isolated A.T base pair, respectively.

proceedings of the national academy of sciences of the united states of america

Proton Nuclear Magnetic Resonance Investigations and Ring Current Calculations of Guanine N-1 and Thymine N-3 Hydrogen-Bonded Protons in Double-Helical Deoxyribonucleotides in Aqueous Solution