Glycosaminoglycan Monosaccharide Blocks Analysis by Quantum Mechanics, Molecular Dynamics, and Nuclear Magnetic Resonance

Table 5

Experimentally versus computationally obtained chemical shifts (ppm).

Atom	GlcNAc		GlcNAc(6S)		GalNAc		GalNAc(4S)		GalNAc(6S)
	Exp.	GIAO	Exp.	GIAO	Exp.	GIAO	Exp.	GIAO	Exp.	GIAO
C1	97.77	107.00	97.90	104.27	98.27	107.12	98.16	101.40	98.28	107.79
C2	59.60	64.30	59.58	65.23	56.62	62.65	56.98	60.46	56.45	62.80
C3	76.74	82.51	76.61	82.45	73.99	77.19	72.81	80.51	73.79	77.32
C4	72.76	80.69	72.58	78.70	70.77	74.61	78.64	77.33	70.48	72.60
C5	78.79	84.15	76.69	87.11	78.03	78.54	77.22	81.88	75.63	79.38
C6	63.64	69.17	70.13	71.15	64.06	68.44	63.85	65.28	70.30	70.57
C7	177.59	183.04	—	184.56	—	182.75	177.53	182.10	—	182.71
C8	25.03	23.96	24.93	24.01	24.97	24.08	25.08	24.96	25.08	24.07
H1	4.72	4.65	4.74	4.88	4.65	4.45	4.72	4.94	4.67	4.46
H2	3.67	3.78	3.70	3.67	3.88	3.94	3.89	4.00	3.89	3.90
H3	3.54	3.36	3.56	3.41	3.73	3.51	3.88	3.88	3.75	3.42
H4	3.46	3.17	3.52	3.27	3.94	4.35	4.70	5.21	4.00	4.24
H5	3.47	3.29	3.68	3.82	3.70	3.91	3.82	3.95	3.94	3.64
H6	3.75	3.84	4.22	4.25	3.77	4.15	—	3.84	4.20	4.12
H7	3.91	3.99	4.35	4.69	3.80	4.33	—	4.27	4.23	4.77
H9, 10, 11	2.05	2.05	2.05	2.12	2.06	2.05	2.06	2.11	2.06	2.02