. Author manuscript; available in PMC: 2015 Jan 29.

Published in final edited form as: J Am Chem Soc. 2014 Jan 14;136(4):1174–1177. doi: 10.1021/ja4091885

Table 1.

Simulated EPR parameters for tyrosyl radical in F33Y-Cu_B Mb and RNR

	Nucleus	A_x/MHz^e	A_y/MHz^e	A_z/MHz
F33Y-Cu_BMb^a,b,c	3-¹H^d	26	11	19
	5-¹H^d	26	11	19
	β-¹H	51	60	59
	β-¹H	24	8	16
RNR^f,g,h	3-¹H	25	12	19
	5-¹H	21	14	16
	β-¹H	60	53	60
	β-¹H	27	7	16

g values of 2.0091, 2.0044 and 2.0021 were used.

Line width (peak-to-peak) of 7.5, 4.7, 3.2 Gauss were used.

g strain of 0.0005, 0.0001 and 0.0000 were used.

Euler angle of [α,β,γ] = [±22°,0°,0°]⁴⁶ were used. Hyperfine for 3-H and 5-H assumed equivalent. No significant improvement if they are allowed to be inequivalent.

The assignment of x versus y is arbitrary.

from ref⁴⁰.

g values of 2.0076, 2.0044 and 2.0021 were used.

Line widths of 6.0, 6.0, 6.0 Gauss were used.