Program "ShiftPatterns"

Heme methyl NMR shifts

This is the program for visualization of methyl NMR shifts calculated in paper [1]. The NMR line of each methyl group depends on its position in the porphyrin ring (via , and , see below) and axial ligand orientation . The dependence can be described by the following formula:

Here 

  - amplitude (spectrum variation width) in relative units, 

  - axial ligand orientation (degrees):

  - phase due to the position of a group in the porphyrin ring and, counter-rotation of g-tensor axes orientation [2].

  - zero level (diamagnetic shifts, including substituent effects, in relative units).

It was found that high-spin complexes can be described by the same formula with the additional 90° phase.

References

1. Nikolai V. Shokhirev and F. Ann Walker, "The effect of axial ligand plane orientation on the contact and pseudocontact shifts of low-spin ferriheme proteins". JBIC (1998)3:581-594.
2. Nikolai V. Shokhirev and F. Ann Walker, "Co- and Counterrotation of Magnetic axes and Axial Ligands in Low-Spin Ferriheme Systems". JACS (1998)120:981-990.

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© N. V. Shokhirev and F. A. Walker 2002-2003. All rights reserved.