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J Magn Reson. 1997 Oct;128(2):138-43.

Electron spin-nuclear spin cross-correlation effects on multiplet splittings in paramagnetic proteins.

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Department of Chemistry, Yale University, New Haven, Connecticut 06520, USA.


The effects of cross-correlation between Curie spin-nuclear dipole and nuclear dipole-nuclear dipole interactions on the linewidths and resonance frequencies of the individual lines of an AX multiplet in paramagnetic systems have been calculated. The implication of the relaxation-induced frequency shift of the lines (dynamic frequency shift) for the accurate measurement of residual dipolar couplings in field-oriented systems has been discussed. Our simulations indicate that these effects may play a role in the precise measurement of residual dipolar couplings in systems which belong to the small and intermediate tumbling regime, i.e., correlation times less than 5 ns.

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