Table 1.

Calculated inter-proton inter-residue distances in $Ma{n}_{6}GlcNA{c}_2$ compared to experimental observations in $Ma{n}_{9}GlcNA{c}_2$ (Woods et al. 1998)

Linkage	Proton pair	Distance NMR (Å)	Distance MD diffusion (Å)	Distance MD flow (Å)
$(\alpha 1\to 2)$
9-8	${\text{H}}_1/{\text{H}}_1^{\prime }$	Obscured	3.19	3.20
	${\text{H}}_1/{\text{H}}_2^{\prime }$	(2.10)	2.28	2.28
	${\text{H}}_1/{\text{H}}_3^{\prime }$	3.23	4.28	4.29
	${\text{H}}_1/{\text{H}}_4^{\prime }$	No-NOE	4.40	4.43
	${\text{H}}_5/{\text{H}}_1^{\prime }$	(2.74)	2.45	2.43
$(\alpha 1\to 3)$
8-4	${\text{H}}_1/{\text{H}}_1^{\prime }$	3.30	4.62	4.62
	${\text{H}}_1/{\text{H}}_2^{\prime }$	3.11	3.41	3.40
	${\text{H}}_1/{\text{H}}_3^{\prime }$	Short	2.27	2.27
	${\text{H}}_1/{\text{H}}_4^{\prime }$	2.98	3.98	3.96
	${\text{H}}_5/{\text{H}}_1^{\prime }$	No-NOE	4.88	4.86
	${\text{H}}_5/{\text{H}}_2^{\prime }$	Obscured	2.53	2.54
7-5	${\text{H}}_1/{\text{H}}_1^{\prime }$	No-NOE	No-NOE	No-NOE
	${\text{H}}_1/{\text{H}}_2^{\prime }$	2.99	3.54	3.47
	${\text{H}}_1/{\text{H}}_3^{\prime }$	2.09	2.30	2.29
	${\text{H}}_1/{\text{H}}_4^{\prime }$	2.90	3.89	3.97
	${\text{H}}_5/{\text{H}}_1^{\prime }$	No-NOE	4.95	4.90
	${\text{H}}_5/{\text{H}}_2^{\prime }$	2.69	2.51	2.50
$(\alpha 1\to 6)$
5-4	${\text{H}}_1/{\text{H}}_6^{\prime }$	2.75	2.86	2.66
	${\text{H}}_1/{\text{H}}_6^{\prime }$	2.41	2.42	2.47
	${\text{H}}_1/{\text{H}}_5^{\prime }$	3.27	3.57	4.01
6-5	${\text{H}}_1/{\text{H}}_6^{\prime }$	(2.40)	2.75	2.78
	${\text{H}}_1/{\text{H}}_6^{\prime }$	2.14	2.44	2.43
	${\text{H}}_1/{\text{H}}_5^{\prime }$	Obscured	4.03	3.70

Distances derived from overlapping peaks are indicated in parentheses. Where no-NOE is mentioned, distances are usually $>4.0$ Å