Table 5. Model B/C DLPNO-CCSD Hyperfine Coupling Constants (MHz)a.
| SCys112 | NδHis117 | NδHis46 | HA | HB | |
|---|---|---|---|---|---|
| B (tight/loose) | 19.9 | 24.8 | 20.7 | 22.3 | 17.4 |
| C (tight/loose) | 20.1 | 25.2 | 21.8 | 21.2 | 18.5 |
a
Tighter thresholds in fragments 1, 2, and 3 as indicated.
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