Table 3.
Simulation parameters for ESEEM from the remote 14N imidazole nuclei in Cu(II)-bis-histamine complex. Euler angles, , , and , correspond to the relative orientation of the hf and nqi PAS, and Euler angles ’, ’, and ’, correspond to the relative orientation of the two 14N hf PAS.
| Nuclear Parameters | Values | Simultaneous Confidence (0.99) Region |
|---|---|---|
| Axx (MHz) | 2.13 | 2.10 – 2.15 |
| Ayy (MHz) | 1.81 | 1.77 – 1.84 |
| Azz (MHz) | 0.854 | 0.822 – 0.886 |
| e2qQ/h (MHz) | 1.51 | 1.50 – 1.52 |
| η | 0.668 | 0.653 – 0.683 |
| α (deg) | 7.28 | -1.35 – 16.42 |
| β (deg) | -9.34 | -11.12 – -7.33 |
| γ (deg) | -9.41 | -24.02 – 6.01 |
| α’ (deg) | 177.0 | 168.3 – 200.9 |
| β’ (deg) | 32.5 | 29.6 – 35.5 |
| γ’ (deg) | -6.7 | -17.9 – 16.6 |