Table 4. Model A to G DLPNO-CCSD Hyperfine Coupling Constants (MHz)^a.

	SCys112	NδHis117	NδHis46	HA	HB
A	19.6	23.8	21.3	21.6	9.0
B	19.1	24.6	20.8	17.8	13.7
C	19.4	24.9	21.8	17.3	14.8
D	15.6	31.6	21.3	10.6	12.5
E	14.2	32.7	22.1	9.5	10.5
F	14.8	32.4	22.2	10.3	11.0
G	15.2	32.8	22.1	10.4	11.9

^aTight thresholds were applied in fragment 1 as defined in the text; LoosePNO thresholds were applied in fragment 2. A graphical representation is given in Figure S4. A similar table with the principal values is provided as Table S6.