. Author manuscript; available in PMC: 2014 Nov 18.

Published in final edited form as: Inorg Chem. 2013 Nov 4;52(22):10.1021/ic401250d. doi: 10.1021/ic401250d

Table 7.

Contributions to the chemical shift difference (ppm) between Pa F7A and Pa WT, (Pa F7A–WT)^a

ρ_{meso}^{π}

ρ_{β - pyrrole}^{π}

ρ_{α - pyrrole}^{π}

ρ_{N - pyrrole}^{π}

¹H meso

−0.71

¹³C methyl

0.87

¹³C meso

3.26

−3.42

¹³C β-pyrrole

−0.43

−1.71

¹³C α-pyrrole

−1.76

0.87

2.55

−3.34

The values take only the contributions from the contact and ligand-centered pseudocontact shifts for heme ¹H and ¹³C nuclei. The total shift difference (Pa F7A–WT) is divided according to the contributions that arise from spin density on each of the four types of porphyrin core nuclei. The data shown are calculated using the difference in chemical shifts of Pa F7A and Pa WT at 25 °C, in units of ppm.