Briefly, ITC and/or NMR experiments were performed at 298 K. The CB8-G2 host-guest 1:2 binding value is also available in Table . Experimental binding measurements for CB8 were done in 20 mM sodium phosphate buffer at pH 7.4. Guest concentrations were in the 0.5 mM to 1.5 mM range and CB8 concentrations are 0.025 mM to 0.1 mM. All CB8 binding stoichiometries were validated by repeated ITC experiments and by NMR spectroscopy binding studies. For more details, please refer to the associated experimental paper .