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

Table 6

Experimentally versus computationally obtained ³J_H-H (Hz).

Protonpair	GlcNAc		GlcNAc(6S)		GalNAc		GalNAc(4S)		GalNAc(6S)
	Exp.	GIAO	Exp.	GIAO	Exp.	GIAO	Exp.	GIAO	Exp.	GIAO
H1-H2	8.42	5.59	8.32	5.74	8.17	5.53	8.30	5.27	8.09	5.63
H2-H3	10.46	7.68	10.39	7.42	10.92	7.87	—	8.50	10.86	7.69
H3-H4	8.82	5.89	8.99	6.07	3.36	3.90	2.50	3.71	3.50	3.73
H4-H5	9.53	6.69	10.02	7.41	1.03	2.08	—	2.85	0.85	1.94
H5-H6	2.40	2.56	1.84	0.54	4.41	5.65	—	6.84	4.77	4.14
H5-H7	5.67	6.70	5.59	4.60	7.79	6.40	—	4.90	7.55	7.89