Table 1.

Selected ¹H NMR chemical shifts for S6803 rHb^a

	Assignmentb	WTc	A69S	Δ
heme	1-methyl	15.03	15.21	+0.18
	3-methyl	9.99	9.44	−0.55
	5-methyl	21.28	21.95	+0.67
	8-methyl	10.33	9.68	−0.65
	2-α-vinyl	15.56	15.86	+0.30
	trans-2-β-vinyl	−4.57	−4.77	−0.20
	cis-2-β-vinyl	−5.22	−5.45	−0.23
	4-α-vinyl	6.80	6.34	−0.46
	trans-4-β-vinyl	−1.53	−1.40	+0.13
	cis-4-β-vinyl	−2.05	−1.91	+0.14
	6-α-propionate	8.32	8.64	+0.32
	6-α′-propionate	9.67	9.97	+0.30
	6-β-propionate	1.41	1.51	+0.10
	6-β′-propionate	0.67	0.67	0.00
	7-α-propionate	3.76	3.66	−0.10
	7-α′-propionate	1.74	1.18	−0.51
	7-β-propionate	−0.44	−0.64	−0.20
	7-β′-propionate	−0.81	−0.95	−0.14
	α-meso	1.61	1.56	−0.05
	β-meso	0.21	0.64	+0.43
	γ-meso	−1.1	−1.03	+0.07
	δ-meso	0.43	0.67	+0.24
His70	NH	9.90	9.90	0.00
	CαH	6.75	6.90	+0.15
	CβH	9.62	10.15	+0.53
	CβH′	8.92	8.98	+0.06
	NδH	15.0	14.5	−0.5
His46	NH	10.71	10.65	−0.06
	CαH	7.70	7.60	−0.10
	CβH	10.82	10.79	−0.03
	CβH′	9.20	9.08	−0.12
	NδH	13.2	13.4	+0.2
	CεH	−11.6	−11.3	+0.3
axial His	m	11.7d	11.8
	n	5.4d
	o	−1.7d	−2.8

^aIn 95:5 ¹H₂O:²H₂O, at 25 °C and pH 7.3.

^bRefer to Figure 2 for heme nomenclature.

^cAs in (4) in 95:5 ¹H₂O:²H₂O, at 25 °C and pH 6.9−7.5.

^dIn ²H₂O, pH*7.2 at 35 °C (>4).