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13C Chemical Shift and 13C–14N Dipolar Coupling Tensors Determined by 13C Rotary Resonance Solid-State NMR

✍ Scribed by Louise Odgaard; Mads Bak; Hans J. Jakobsen; Niels Chr. Nielsen

Publisher
Elsevier Science
Year
2001
Tongue
English
Weight
184 KB
Volume
148
Category
Article
ISSN
1090-7807

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✦ Synopsis

This work explores the utility of simple rotary resonance experiments for the determination of the magnitude and orientation of 13 C chemical shift tensors relative to one or more 13 C-14 N internuclear axes from 13 C magic-angle-spinning NMR experiments. The experiment relies on simultaneous recoupling of the anisotropic 13 C chemical shift and 13 C-14 N dipole-dipole coupling interactions using 2D rotary resonance NMR with RF irradiation on the 13 C spins only. The method is demonstrated by experiments and numerical simulations for the 13 C ␣ spins in powder samples of L-alanine and glycine with 13 C in natural abundance. To investigate the potential of the experiment for determination of relative/ absolute tensor orientations and backbone dihedral angles in peptides, the influence from long-range dipolar coupling to sequential 14 N spins in a peptide chain ( 14 N i -13 C i ␣ -14 N i؉1 and 14 N i؉1 -13 C i -14 N i three-spin systems) as well as residual quadrupolar-dipolar coupling cross-terms is analyzed numerically.

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