Random coil proton chemical shifts of deoxyribonucleic acids

Sixteen 17-nucleotide DNA sequences have been used to determine the sequence effect on random coil DNA proton chemical shifts. Based on the proton chemical shifts measured for the central nucleotides in 64 triplets and the correction factors determined for the next nearest neighbor effects, a parameter set has been derived for predicting random coil DNA proton chemical shifts. The root-mean-square deviation (RMSD) between the predicted and the observed aromatic H6/H8 proton chemical shifts of similar to200 data from 22 random coil DNA sequences was determined to be 0.02 ppm with a correlation coefficient of 0.998. For the H1', H2', H2 and H3' sugar protons, the RMSD values between the predicted and the experimental shifts were found to be 0.02, 0.03, 0.03 and 0.02 ppm, respectively.