Molecular Modeling of a Flexible Polysaccharide

Legends for Figures Figure 1. Pulse sequences. The delay for coherence transfer between ¹H and ¹³C was set according to a ¹J_CH value of 165 Hz (tau_a = 1.465 ms, tau_b = 3.03 ms, tau_c = 1.415 ms). The carbon constant evolution time (delta) was set using ¹J_CC = 45 Hz. The delays between proton 180° pulses during the relaxation delay period for R₁ and R_1rho measurements were set as 2.0 ms and 1.0 ms respectively. The pre-saturation for ¹³C-{¹H}NOE measurement was carried out with proton 120° pulses spaced at 2.4 ms. Residual magnetization was removed in R₁ and R_1rho measurements by purge pulses along x for 1.0 ms and y for 0.5 ms, and a homospoil pulse of 0.5 ms. The phases are: phi₁ =x; phi₂=(x,y,-x,-y); phi₃=4(y), 4(-y); receiver=2(x,-x), 2(-x,x). The phases in Figure 1-b include phi₄=8(x), 8(-x); and in Figure 1-c the receiver phase =(x,-x). Figure 2. R₁ and R_1rho1 of the anomeric ¹³C resonances of residue c. Figure 3. Plot of R₁ (a) and R_1rho1 (b) for the anomeric ¹³C signals of the different residues. Figure 4. Plot of NOE for the anomeric ¹³C signals of the different residues. Figure 5. Plot of J(omega) for the anomeric ¹³C signals of the different residues. Figure 6. Plot of the order parameters for fast S_f and slow S_s internal motion for the anomeric ¹³C signals of the different residues.