Table I. Selected ¹H NMR chemical shifts of CE3 lipid A components.

The chemical shifts are taken from COSY experiments. Chemical shifts for B are from Fig. 3, whereas others are from Supplementary Figs. 2–5. Slightly different chemical shifts are seen for certain residues in other experiments (TOCSY, NOESY, and HMQC), most likely arising from small changes in pH or solvent ratios. The numbering is shown in Fig. 1.

Spin system/residue	Proton	B	C	D-1	D-2	E
I (GlcN or aminogluconate)	H-1 (H-1β)	5.12 (4.75)	5.12 (n.d.)
	H-2	4.08	3.87	4.42	4.50	4.42
	H-3	5.18	3.68	5.03	4.05	4.21
	H-4	3.58	3.34	4.00	3.81	3.58
	H-5	4.02	3.94	3.57	5.05	3.74
	H-6a	3.79	3.55	3.87	3.78	3.85
	H-6b	4.08	3.75	4.07	4.16	4.01
II (GlcN)	H-1′	4.53	4.55	4.55	4.61	4.58
	H-2′	3.87	3.88	3.81	3.82	3.87
	H-3′	5.28	5.28	5.26	5.27	5.28
	H-4′	3.92	3.98	3.94	3.92	3.95
	H-5′	3.54	3.54	3.53	3.54	3.54
	H-6a′	3.74	3.75	3.76	3.72	3.74
	H-6b′	3.83	3.83	3.82	3.83	3.83
III (GalUA)	H-1″	5.23	5.25	5.21	5.21	5.22
	H-2″	3.77	3.78	3.76	3.76	3.75
	H-3″	3.75	3.76	3.75	3.75	3.74
	H-4″	4.26	4.28	4.23	4.25	4.24
	H-5″	4.32	4.30	4.25	4.31	4.25
β-OH fatty acyl	H-α(2,3,2′,3′)	2.20–2.55	2.20–2.55	2.30–2.55	2.30–2.55	2.30–2.55
	H-β2′	5.12	5.12	5.12	5.12	5.12
	H-β(2,3,3′)	3.90–4.15	3.90–4.15	3.95–4.10	3.90–4.10	3.95–4.10
	H-γ(2,3,2′,3′)	1.40–1.60	1.45–1.60	1.45–1.60	1.45–1.60	1.45–1.60
	Bulk-CH2–	1.20–1.60	1.20–1.60	1.20–1.60	1.20–1.60	1.20–1.60
	terminal CH3–	0.90	0.90	0.90	0.90	0.90
27-OH-C28	H-α′2′	2.40	2.40	2.40	2.40	2.40
	H-β′2′	1.60	1.64	1.60	1.60	1.60
	H-(ω-2)′2′	1.55	1.55	1.55	1.55	1.55
	H-(ω-1)′2′	4.92	4.92	4.92	4.92	4.92
	H-ω′2′	1.25	1.25	1.25	1.25	1.25
β-OH-C4	H-α″2′	2.45	2.45	2.44	2.45	2.45
	H-β″2′	4.19	4.20	4.19	4.19	4.17
	H-γ″2′	1.25	1.25	1.25	1.25	1.25