Abstract
The semi-empirical bond polarization theory was parametrized for the calculation of 13C chemical shift tensors in systems with C–C, C–H, C–O and C–N single and double bonds. Calculations on bacteriochlorophyll and methyl bacteriopheophorbide led to a new suggestion of an assignment of the respective NMR signals. Further more results for bacteriorhodopsin (bR) are presented. The effect of the peptide environment on the retinal shift tensors in bR was quantified by comparative calculations.
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