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Quantum mechanical calculations are presented that predict that one-bond deuterium isotope effects on the 15N chemical shift of backbone amides of proteins, 1Δ15N(D), are sensitive to backbone conformation and hydrogen bonding. A quantitative empirical model for 1Δ15N(D) including the backbone dihedral angles, Φ and Ψ, and the hydrogen bonding geometry is presented for glycine and amino acid residues...
A series of thioanilides and corresponding anilides, some of which contain fluorinated phenyl rings, have been synthesized as model compounds. They all contain rather strong intramolecular hydrogen bonds, the strength of which varies. Deuterium isotope effects on 19 F and 13 C chemical shifts due to deuteriation at the NH proton show interesting new long-range isotope effects on chemical...
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