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

Table 7

Comparison of the experimental and theoretical data on NMR parameters.

	GlcNAc	GlcNAc(6S)	GalNAc	GalNAc(4S)	GalNAc(6S)	All
𝑅Pearson, ^13C	0.999 (0.998)	0.994	0.995	0.993 (0.998)	0.995	0.994 (0.996)
𝑅Spearman, ^13C	1.000	1.000	1.000	0.893 (0.929)	1.000	0.959 (0.965)
𝑅Pearson, ^1H	0.980	0.980	0.932	0.991	0.939	0.961
𝑅Spearman, ^1H	1.000	0.976	0.905	0.886	0.929	0.933
ΔΔppm, ^13C	5.66 (5.63)	5.19	3.96	3.13 (4.39)	3.79	4.34 (4.38)
ΔΔppm, ^1H	0.06	0.04	0.15	0.17	0.02	0.05
𝑅Pearson, ^3JH-H	0.836	0.985	0.933	—	0.923	0.899
𝑅Spearman, ^3JH-H	0.657	1.000	0.829	—	0.829	0.840
ΔΔppm, ^3JH-H	1.7	2.2	0.7	0.9	0.8	1.3

The analysis for ¹³C chemical shifts is done without the consideration of C7 chemical shifts. The values obtained with the consideration of C7 chemical shifts from GlcNAc and GalNAc(4S) are given in the parenthesis.