. Author manuscript; available in PMC: 2017 Feb 16.

Published in final edited form as: Biochemistry. 2016 Feb 3;55(6):869–883. doi: 10.1021/acs.biochem.5b00744

Table 3.

Spin Hamiltonian parameters used for simulation of the 2D ENDOR patterns of ¹H and ¹⁴N . Nuclei of ferri WT P450 2B4 and mutant F429H P450 2B4.

Hyperfine and quadrupolar tensors (MHz)
Protein	WT^b	F429H^b	WT^c	F429H^c	WT^d	F429H^d
Nuclei	¹H_A	¹H_A	¹⁴N_A; P(¹⁴N_A)	¹⁴N_A; P(¹⁴N_A)	¹⁴N_B; P(¹⁴N_B)	¹⁴N_B; P(¹⁴N_B)
A₁	−4.9	−5.2	5.7 (0.32)	6.1 (0.32)	5.1 (0.32)	5.3 (0.3)
A₂	−4.9	−5.2	4.2 (0.64)	4.7 (0.61)	5.0 (0.64)	5.0 (0.61)
A₃	+9.8	+9.8	5.1 (−0.96)	5.3 (−0.93)	5.0 (−0.96)	5.0 (−0.91)
a_iso	0	0.2	5.0	5.4	5.03	5.1

In the simulations used g = [2.424; 2.24, 1.926] for WT and g = [2.425; 2.27, 1.88] for F429H

Euler angles for ¹H_A of WT and F429H are α = 0°, β = 63°, γ = 25°; EPR line width = 200 MHz, ENDOR line width = 0.4MHz.

^c,d

For ¹⁴N_A of WT and F429H the hyperfine and quadrupolar tensors are coaxial with g, whereas for ¹⁴N_B the quadrupolar tensor is rotated, α = 90°, β = 0°, γ = 0°. EPR line width = 200 MHz, ENDOR line width = 0.25 MHz.