Table 8. DLPNO-CCSD Hyperfine Coupling Constants (in MHz) of the Histidine Ring Protons, Compared to Experiment.
| NεH(His117) | CεH(His117) | NεH(His46) | CεH(His46) | |
|---|---|---|---|---|
| DLPNO-CCSD | 1.0 | 0.8 | 1.0 | 0.9 |
| NMR22 | 1.1/1.5 | 0.56 | 1.1/1.5 | 0.56 |
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