Exploring the conformational space of amorphous cellulose using NMR chemical shifts

► 13C-labeled cellulose synthesized by Acetobacter xylinum for NMR experiments. ► Experimental and calculated chemical shifts (CS) obtained for amorphous cellulose. ► Experimental CS for amorphous cellulose were assigned. ► Molecular dynamics simulations and quantum calculations used to compute CS. ► A hydrophilic local structure of amorphous cellulose was proposed.