. Author manuscript; available in PMC: 2010 Sep 1.

Published in final edited form as: Biochemistry. 2009 Sep 1;48(34):8151–8160. doi: 10.1021/bi900828f

Table 2.

DFT-computed EPR parameters of candidate radical structures in Figure 8.^a

Radical	g-values	Hyperfine tensors (MHz)
		¹H (PLP-C4′)	³¹P
Transient 6	2.009, 2.003, 2.002	−1.73, −0.93, 2.58	−0.13, −0.11, 0.50
Aziridincarbinyl 10	2.004, 2.004, 2.003	−37.6, −14.9, 13.3	−0.18, 0.18, 1.50
Quinonoid 7	2.005, 2.003, 2.002	−3.58, −3.51, 3.36	−0.12, −0.04, 0.58
Tautomerization 8	2.009, 2.004, 2.002	11.7, 12.7, 20.4	−0.29, −0.22, 0.35

DFT-computations are of the structures with the 4-thialysine moiety approximated by 2-(methylthio)ethylamine. Bold numbers refer to the structures in Figure 8.