Table 1.
Distances RFeH from Fe(III) to the protons of imidazole (Im) molecules extracted from pdb 1NOS and 1NOC. The corresponding anisotropic hfi constants T⊥H are calculated assuming ρFe = 1. The coordinated imidazole is Im1, while the second nearby imidazole is Im2 (for the sake of uniformity, the definitions of H4 and H5 of Im2 in the 1NOC column are swapped compared to those used in the pdb file).
| Hydrogen | RFeH from pdb 1NOS | T⊥H (T⊥D), MHz | RFeH from pdb 1NOC | T⊥H (T⊥D), MHz |
|---|---|---|---|---|
| H2 (Im1) | 3.31 Å | −2.18 (−0.33) | 3.35 Å | −2.10 (−0.32) |
| H4 (Im1) | 5.13 Å | −0.59 (−0.09) | 5.08 Å | −0.60 (−0.09) |
| H5 (Im1) | 3.23 Å | −2.34 (−0.36) | 3.16 Å | −2.50 (−0.38) |
| H2 (Im2) | 7.61 Å | −0.18 (−0.027) | 7.64 Å | −0.18 (−0.027) |
| H4 (Im2) | 5.25 Å | −0.55 (−0.08) | 6.19 Å | −0.33 (−0.05) |
| H5 (Im2) | 3.46 Å | −1.91 (−0.29) | 4.13 Å | −1.12 (−0.17) |