Table I.

NMR, averaged QM-calculated and Karplus-derived ³J_H,H coupling constants

Unita		3JH1,H2 (Hz)			3JH2,H3 (Hz)
		NMRb	QM calculatedc	Karplus derivedd	NMR	QM calculated	Karplus derived
${\text{A}}_{\mathrm{r}}^{\mathrm{\prime }}$	α-l-Fucp	4.4 ± 0.9	4.9 ± 0.8	2.9 ± 0.5	11.6 ± 2.3	10.0 ± 0.5	7.1 ± 0.3
Cr	2-Sulfated α-l-Fucp	4.5 ± 0.9	4.5 ± 1.2	3.1 ± 0.5	10.2 ± 2.0	9.8 ± 0.9	7.0 ± 0.4
Br	2,4-Disulfated α-l-Fucp	4.9 ± 1.0	3.9 ± 0.6	3.0 ± 0.5	12.1 ± 2.4	9.1 ± 0.3	7.1 ± 0.4
Dr	4-Sulfated α-l-Fucp	4.0 ± 0.8	4.4 ± 0.5	3.1 ± 0.5	11.7 ± 2.3	9.6 ± 0.7	7.1 ± 0.4
Anr	2-Sulfated α-l-Fucp	4.7 ± 0.9	3.6 ± 0.6	2.8 ± 0.5	10.3 ± 2.0	10.0 ± 0.4	7.1 ± 0.3
Cnr	2-Sulfated α-l-Fucp	4.5 ± 0.9	4.1 ± 0.9	3.0 ± 0.5	10.2 ± 2.0	10.0 ± 0.6	7.0 ± 0.4
Bnr	2,4-Disulfated α-l-Fucp	4.9 ± 1.0	3.7 ± 0.4	3.0 ± 0.5	12.1 ± 2.4	9.5 ± 0.6	7.1 ± 0.4
${\text{D}}_{\mathrm{nr}}^{\mathrm{\prime }}$	4-Sulfated α-l-Fucp	4.0 ± 0.8	5.1 ± 0.3	3.1 ± 0.5	11.7 ± 2.3	9.6 ± 0.4	7.0 ± 0.4

^aUnits labeled with subscript “nr” belong to the tetrasaccharide repeating units placed at the non-reducing end side, while those units labeled with subscript “r” belong to the tetrasaccharide repeating unit of the reducing end side.

^bValues obtained from DQF-COSY spectrum (Supplementary data, Figure S3). Five DQF-COSY spectra were collected under the same conditions for generating average and error values.

^cAll quantum calculations were performed at B3LYP/HIII-SU3//HF/6-31++G(2d,2p) level of theory, with all of the fucose ring torsions constrained at the average solution conformation.

^dParameterization of the Karplus equation followed (Haasnoot et al. 1980).