Fig. 2.

GXM10-Ac₃ Transglycosidic torsion and ³J_CH-couplings analysis. (A–C) Torsion energy heatmaps generated from the MD trajectory. The most likely predicted (low-energy) conformations are denoted in purple/blue (<2 kcal/mol). Gray bands correspond to predicted torsion values from experimental ³J_CH NMR values utilizing the Karplus equation as parameterized in ref. 39, which best agree with average MD trajectory torsions (white ‘+’). SI Appendix, Table S3, further details all calculated torsions. (A) Results for Man-Man backbone linkages. (B) Energy maps for Xyl-Man branched linkages. (C) Analysis for the GlcA-Man branch linkage. (D) Comparison of measured ³J_CH values to MD predicted mean values using two recent approaches (Materials and Methods).