Table 9.

Calculated ¹³C, ¹⁷O and ¹H hyperfine couplings (MHz) for the Q_A and Q_B semiquinones.^a,^b

QA sitea			QB site
Position	Anisotropic T33,T22,T11	Isotropic a	Position	Anisotropic T33,T22,T11	Isotropic a
13C1	20.1 −11.8 −8.3	−7.0	13C1	30.6 −16.6 −14.0	3.3
13C4	33.1 −17.6 −15.5	8.4	13C4	26.3 −14.4 −11.9	1.0
17O1	−78.8 39.7 39.1	−19.9	17O1	−66.9 −33.6 −33.3	−18.3
17O4	−54.0 27.3 26.7	−16.0	17O4	−62.6 −31.4 −31.2	−18.2
1H CH3(5′)	2.4 −1.6 −0.8	4.3	1H CH3(5′)	2.6 −1.7 −1.0	7.6

^aQ_A data taken from²⁰;

^bExperimentally determined hyperfine couplings from ¹¹:

¹³C couplings, A_obs=a+T₃₃, Q_A site: 22.7 MHz (C₁) and 35 MHz (C₄); Q_B site: 27.7 MHz (C₁) and 32.2 MHz (C₄).

¹⁷O couplings, A_obs=a+T₃₃, Q_A site: −94 MHz (O₁) and −75 MHz (O₄); Q_B site: −88 MHz (O₁) and −82 MHz (O₄).

Reported couplings for methyl group are summarized in Table S4.