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Comparison of the simulated 1D-EDNMR spectra obtained from DLPNO-CCSD calculations (red, broadened to better approximate the experiment) with the subspectra of SCys112 (orange), NδHis46 (blue), and NδHis117 (green) for 3048 mT (left) and 3302 mT (right) to the experiment27 (black dashes). Microwave frequency: ν = 94.9 GHz.
