title: Random coil carbon chemical shifts of deoxyribonucleic acids.
abstract: The sequence and temperature effects on random coil DNA carbon chemical shifts have been investigated using sixteen 17-nucleotide sequences. Temperature effect correction parameters have been determined for the aromatic C6/C8 carbons and the deoxyribose C1', C2', and C3' carbons. The carbon chemical shifts of a specific nucleotide in a random coil sequence have been shown to depend mainly on the type of its nearest neighbors. A carbon chemical shift database containing all 64 different types of triplets has been established for predicting random coil DNA carbon chemical shifts. The use of this triplet database for carbon chemical shift predictions shows good accuracy with experimental data, with root-mean-square deviations of 0.09, 0.10, 0.10, and 0.10 ppm and correlation coefficients of 0.999, 0.996, 0.978, and 0.974 for C6/C8, C1', C2', and C3', respectively.
authors.affiliation: Department of Chemistry, The Chinese University of Hong Kong, Shatin, New Territories, Hong Kong.
authors.forename: Chit Wan
authors.initials: CW
authors.lastname: Kwok
authors.forename: Cheuk Nang
authors.initials: CN
authors.lastname: Ho
authors.forename: Lai Man
authors.initials: LM
authors.lastname: Chi
authors.forename: Sik Lok
authors.initials: SL
authors.lastname: Lam
mesh_terms: D001483:Base Sequence; D002244:Carbon / Q000737:chemistry*; D003198:Computer Simulation; D004247:DNA / Q000737:chemistry; D009682:Magnetic Resonance Spectroscopy / Q000379:methods*; D008958:Models, Molecular; D008969:Molecular Sequence Data; D009690:Nucleic Acid Conformation; D009841:Oligonucleotides / Q000737:chemistry*; D015203:Reproducibility of Results; D012680:Sensitivity and Specificity; D013269:Stochastic Processes; D013696:Temperature
chemical_list: D009841:Oligonucleotides; D002244:Carbon; D004247:DNA