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. Author manuscript; available in PMC: 2012 Sep 22.
Published in final edited form as: J Phys Chem A. 2011 Aug 26;115(37):10345–10352. doi: 10.1021/jp204969d

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)