. Author manuscript; available in PMC: 2012 Sep 29.

Published in final edited form as: J Phys Chem B. 2011 Aug 31;115(38):11215–11229. doi: 10.1021/jp203695t

Table 1.

Sampling and associated J-coupling constants of the C-N-C_α-C (ϕ) dihedral in the fourteen glycopeptides. J-coupling constants in Hz.

Comp	Expt ³J Coupling	MD (20ns)	HREX (10ns)	MD (20ns)	HREX (10ns)	MD (20ns)			HREX (10ns)

		Averaging		Motional Aver		-150^a	-60^a	60^a	-150^a	-60^a	60^a

1	6.2⁴⁰	7.5	7.7	7.4	7.7	48.8%	40.0%	11.2%	52.4%	37.9%	9.7%
2	8.8 ⁴¹	8.6	7.9	8.6	7.9	55.0%	45.0%	0.0%	43.7%	55.7%	0.7%
3	6.6 ⁴¹	6.6	6.9	6.6	6.9	33.9%	57.0%	9.1%	40.3%	49.8%	9.9%
4	7.4 ⁴¹	7.2	6.9	7.2	6.9	33.0%	67.0%	0.0%	29.9%	70.0%	0.2%
5	6.9⁴³	7.0	7.1	6.9	7.1	48.8%	39.0%	12.1%	50.6%	41.6%	7.8%
6	7.5⁴³	6.9	7.0	6.9	7.0	27.2%	72.8%	0.0%	29.7%	68.3%	2.0%
7	6.8 ⁴²	7.3	6.8	7.3	6.8	60.8%	33.1%	6.1%	42.1%	33.7%	24.2%
8	7.5 ⁴²	7.2	7.2	7.2	7.2	31.8%	68.2%	0.0%	31.8%	68.2%	0.0%
9		7.3	7.1	7.2	7.1	43.1%	45.7%	11.2%	46.5%	44.3%	9.1%
10		7.4	7.6	7.4	7.6	35.4%	64.6%	0.0%	37.0%	62.7%	0.2%
11		7.1	7.2	7.1	7.2	54.7%	33.6%	11.6%	58.0%	31.8%	10.2%
12		7.3	7.2	7.3	7.2	33.4%	66.5%	0.1%	32.4%	65.6%	2.0%
13		7.1	7.2	7.0	7.1	43.7%	45.0%	11.3%	51.8%	41.8%	6.5%
14		7.8	7.0	7.8	7.0	35.7%	64.3%	0.0%	27.3%	72.6%	0.2%
	RMS Diff^b	0.39	0.52	0.37	0.51
	Average^b	0.08	0.00	0.05	-0.02

Distributions binned from -180° to -100°, -100° to 0°, and 0° to 180°.

Root-mean-square (RMS) and average difference over the 8 systems for which experimental J-couplings are available.