Table 2.

NOE derived distances from NMR experiments and mean Proton-Proton distances from HREX simulations calculated as a <r^-6>^-1/6 average for all model glycopeptide systems (compounds 1 to 14). Sampling of the proton-proton distances exhibiting bimodal distribution from HREX simulations.

Comp	Experiment			HREX			d(HN,HNT)		d(Hα,HNT)
	d1a	d2a	d3a	d1a	d2a	d3a	<3.6Å	>3.6Å	<2.9Å	>2.9Å
1	2.9 40	2.3 40	2.9 40	2.28	2.78	2.73	81.9%	18.1%	26.4%	73.6%
2	2.841	2.441	2.941	2.51	2.69	2.88	71.3%	28.7%	30.3%	69.7%
3	2.941	2.241	2.641	2.67	2.46	2.70	45.6%	54.4%	61.3%	38.7%
4	3.041	2.341	2.841	2.66	2.52	2.86	50.5%	49.5%	49.7%	50.3%
5	2.743	2.343	2.643	2.54	2.45	2.74	44.0%	56.0%	60.7%	39.3%
6	2.343	2.543	2.843	2.53	2.7	2.82	69.1%	30.9%	29.6%	70.4%
7	3.042	2.342	2.742	2.58	2.44	2.55	48.1%	51.9%	69.1%	30.9%
8	2.842	--	--	2.45	2.84	2.87	82.0%	18.0%	18.4%	81.6%
9				2.47	2.49	2.72	55.0%	45.0%	53.0%	47.0%
10				2.39	3.02	2.88	91.0%	9.0%	9.9%	90.1%
11				2.89	2.37	2.71	26.4%	73.6%	79.1%	20.9%
12				2.53	2.67	2.83	67.0%	33.0%	31.5%	68.5%
13				2.64	2.4	2.76	36.5%	63.5%	69.1%	30.9%
14				2.61	2.57	2.86	56.7%	43.3%	43.6%	56.4%

d1 - d(H_N,H_NT), d2 - d(H_α,H_NT), d3 - d(H_α,H_N),

^aDistances are given in angstroms.