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Comparison of the simulated EDNMR spectra obtained from QM/MM calculations (red) with the subspectra of NδHis46 (blue) and NδHis117 (green) for 3048 mT (left) and 3302 mT (right) to the experiment27 (black lines). Dotted lines indicate scaled Nitrogen HFCs according to the ENDOR discussion before. Microwave frequency ν = 94.9 GHz.
