Table 2.

Summary of experimental and DFT-computed EPR g values and ⁵⁹Co hyperfine coupling constants

	g1	g2	g3	A(59Co)
				A1	A2	A3
				MHz
ceCblC-cob(II)alamina	2.387	2.356	1.988	217	203	392
ceCblC-cob(II)alamin + GSHb	2.430	2.308	1.988	263	245	393
H2O-cob(II)inamidec (5-coordinate)	2.222	2.204	2.007	151	167	547
Cys-cob(II)inamidec (5-coordinate)	2.134	2.101	1.998	−58	−141	293

^a Obtained from simulation of the experimental spectrum shown in Fig. 4A.

^b Obtained from simulation of the experimental spectrum shown in Fig. 4C.

^c Obtained from DFT calculations.