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13C chemical shift and 13C-15N dipolar tensors for the peptide bond: [1-13C]glycyl[15N]glycine·HCl·H2O

1983; Elsevier BV; Volume: 55; Issue: 2 Linguagem: Inglês

10.1016/0022-2364(83)90238-x

1557-8968

Ruth E. Stark, Lynn W. Jelinski, D. J. Ruben, Dennis A. Torchia, Robert G. Griffin,

Electron Spin Resonance Studies

The 13C chemical shift and 13C-15N dipolar tensors have been determined for single crystals of the dipeptide [1-13C]glycyl[15N]glycine·HCl·H2O. The 13C chemical shift tensor is axially asymmetric with σ11, σ22, and σ33 values of −115.6, −48.6, and 40.6 ppm, respectively, from benzene. The σ22 component lies approximately along the carbonyl bond and the most shielded component, σ33, is perpendicular to the plane defined by the amide oxygen, carbon, and nitrogen. Dipolar splittings in NMR spectra of the doubly labeled material also allow determination of a C-N bond length, yielding a value of 1.39 Å which is in good agreement with previous X-ray crystallographic studies.