TABLE 3.
The estimated contact shifts for all 1H nuclei within 7 bonds (covalent and/or H-bonds and assuming a standard Rd H-bonding pattern at the metal center [16]) of the Ni(II) atom. The number of bonds that separate each nucleus from the Ni(II) atom is presented in parentheses. ND = not detected. The contact shifts presented (with standard deviations) are average values calculated using the mean NMR solution structure and x-ray structure from CpRd(Ni) and DvRd(Fe).
| covalent | NH-O | NH-S | δcon | SD | covalent | NH-O | NH-S | δcon | SD | ||
|---|---|---|---|---|---|---|---|---|---|---|---|
| V5 | Hα (7) | −0.03 | 0.1 | V38 | Hα (7) | 0.39 | 0.1 | ||||
| C6 | HN (5) | −3.94 | 1.2 | C39 | HN (5) | HN (7)* | −2.11 | 0.3 | |||
| Hα (4) | −18.89 | 1.2 | Hα (4) | ND | |||||||
| Hβ (3) | 168.5 | 5.7 | Hβ (3) | 164.0 | 4.9 | ||||||
| 124.0 | 6.3 | 139.09 | 4.3 | ||||||||
| T7 | HN (6) | HN (7) | −1.48 | 0.8 | P40 | ||||||
| Hα (7) | Hα (6) | 0.78 | 0.2 | Hα (7) | Hα (6) | 1.65 | 0.7 | ||||
| V8 | HN (2+7) | 12.43 | 2.8 | V41 | HN (2+7) | 13.64 | 5.7 | ||||
| Hα (7) | Hα (5+6) | 4.61 | 0.3 | Hα (7) | Hα (5+6) | 4.29 | 0.3 | ||||
| C9 | HN (5) | HN (2+7) | ND | C42 | HN (5) | HN (2+7) | ND | ||||
| Hα (4) | Hα (5) | −3.10 | 0.3 | Hα (4) | Hα (5) | −3.03 | 0.6 | ||||
| Hβ (3) | Hβ (6) | 325.8 | 4.8 | Hβ (3) | Hβ (6) | 326.1 | 4.5 | ||||
| 264.5 | 1.4 | 257.4 | 1.2 | ||||||||
| G10 | HN (6) | HN (6) | HN (7+7) | ND | G43 | HN (6) | HN (6) | HN (7+7) | ND | ||
| Hα (7) | Hα (6) | ND | Hα (7) | Hα (6) | 1.64 | 0.6 | |||||
| 0.34 | 0.4 | ||||||||||
| Y11 | HN (2) | ND | A44 | ||||||||
| Hα (5) | 1.01 | 0.2 | Hα (5) | 1.28 | 2.0 | ||||||
| E12 | HN (7) | −0.03 | 0.2 | E50 | HN (7) | 0.39 | 0.1 |
*
via NH(39)-O(44)