For WP6, ITC experiments were conducted in standard phos- All quantities are reported as point estimate ± statistical error from the ITC data fitting procedure. The upper bound (1%) was used for errors reported to be < 1%. The provided uncertainties already include concentration error. DG was obtained from K a via the standard thermodynamic equation. The average DH and DG values were then used to calculate an average T DS, and the corresponding standard deviations calculated using the standard equation for the propagation of uncertainties for subtraction. The deviations in log K a and DG were obtained by using the standard equation for the propagation of uncertainties for logarithms. phate buffered saline (1x PBS solution containing 137 mM sodium chloride, 2.7 mM potassium chloride, and 10 mM phosphate buffer) at pH 7.4 and at 298.15 K. The concentration of the host used in a cell was between 50 uM and 1 mM, depending on the binding strength of the complex (i.e. lower K a value would require a higher concentration of WP6). ITC experiments for bCD complexes were conducted in triplicate on an ITC200 in 25 mM phosphate buffer (without potassium) at pH 7.4 and at 298.15 K. In each case the guest was in the cell and the host in the syringe, and the concentration of solutions for each complex varied depending on the binding strength of the complex. 2D NOESY (Nuclear Overhauser Effect Spectroscopy) NMR (Nuclear Magnetic Resonance) was conducted on bCD dataset host-guest complexes to identify host and guest atom pairs close enough to detect NOE cross-peaks. For more details, please refer to the associated experimental literature for WP6 and bCD. 3