For WP6, guests G1, G3, G5-G7, G9, and G11 had titratable nitrogens with pK a values of 10.45, 10.48, 10.34, 10.45, 10.45, 10.34, and 9.93 (as determined via ChemAxxon Chemicalize), respectively. The population states for the protonated variants at the experimental pH were all above 99%, thus reference binding free energies were obtained from protonated guests. Reference binding free energy calculations for bCD systems were obtained using the protonated (charged) state of the guests. Guest G8 was modeled as a zwitterion, with its titratable nitrogen in its protonated state (charged) and its sulfonate group deprotonated (charged).