Table 5: Experimentally versus computationally obtained chemical shifts (ppm).

Atom GlcNAc GlcNAc(6S) GalNAc GalNAc(4S) GalNAc(6S)
Exp. GIAO Exp. GIAO Exp. GIAO Exp. GIAO Exp. GIAO

C197.77107.0097.90104.2798.27107.1298.16101.4098.28107.79
C259.6064.3059.5865.2356.6262.6556.9860.4656.4562.80
C376.7482.5176.6182.4573.9977.1972.8180.5173.7977.32
C472.7680.6972.5878.7070.7774.6178.6477.3370.4872.60
C578.7984.1576.6987.1178.0378.5477.2281.8875.6379.38
C663.6469.1770.1371.1564.0668.4463.8565.2870.3070.57
C7177.59183.04184.56182.75177.53182.10182.71
C825.0323.9624.9324.0124.9724.0825.0824.9625.0824.07
H14.724.654.744.884.654.454.724.944.674.46
H23.673.783.703.673.883.943.894.003.893.90
H33.543.363.563.413.733.513.883.883.753.42
H43.463.173.523.273.944.354.705.214.004.24
H53.473.293.683.823.703.913.823.953.943.64
H63.753.844.224.253.774.153.844.204.12
H73.913.994.354.693.804.334.274.234.77
H9, 10, 112.052.052.052.122.062.052.062.112.062.02