Deuterium isotope effects on 15N backbone chemical shifts in proteins

  title={Deuterium isotope effects on 15N backbone chemical shifts in proteins},
  author={Jens Abildgaard and Poul Erik Hansen and Marlon N. Manalo and Andy LiWang},
  journal={Journal of Biomolecular Nmr},
  pages={119 - 126}
Quantum mechanical calculations are presented that predict that one-bond deuterium isotope effects on the (15)N chemical shift of backbone amides of proteins, (1)Delta(15)N(D), are sensitive to backbone conformation and hydrogen bonding. A quantitative empirical model for (1)Delta(15)N(D) including the backbone dihedral angles, Phi and Psi, and the hydrogen bonding geometry is presented for glycine and amino acid residues with aliphatic side chains. The effect of hydrogen bonding is… CONTINUE READING
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