Table 2.

Ab initio calculation of electrotransfer coupling matrix elements (values in cm⁻¹)

Reactions	Protein residues	Coupling Hij
L-side of RC
PL−BL → PLBL−	none	5.10
PL−BL → PLBL−	L157-VAL	6.46
PL−BL → PLBL−	L157-VAL, M208-TYR	10.31
P*LBL → PL+BL−	none	7.24
P*LBL → PL+BL−	L157-VAL	8.06
P*LBL → PL+BL−	L157-VAL, M208-TYR	10.43
PM−BL → PMBL−	none	30.68
PM−BL → PMBL−	L157-VAL	31.51
PM−BL → PMBL−	L157-VAL, M208-TYR	33.53
P*MBL → PM+BL−	none	32.27
P*MBL → PM+BL−	L157-VAL	32.88
P*MBL → PM+BL−	L157-VAL, M208-TYR	34.45
BL−HL → BLHL−	none	122.17
BL−HL → BLHL−	M208-TYR	121.28
P without Mg on L-side
P′L−BL → P′LBL−	none	9.14
P′M−BL → P′MBL−	none	35.02
M-side of RC
PL−BM → PLBM−	none	17.20
P*LBM → PL+BM−	none	17.41
PM−BM → PMBM−	none	12.64
P*MBM → PM+BM−	none	19.10
BM−HM → BMHM−	none	95.45