Figure 4

(A) Residues experiencing chemical shift perturbation as result of Jug r 3-OLE adduct formation are mapped onto the Jug r 3 model. Residues experiencing the most significant chemical shift variation (mean value + one standard deviation; ∆δHN ≥ 0.18 ppm) are shown in red, in yellow residues experiencing chemical shift variation lower than the latter but higher than the mean value (0.10 ppm ≤ ∆δHNav ≤ 0.18 ppm). Residues that experience chemical shift perturbation upon addition of OLE but for which we are not able to assign NH backbone NMR signals in the bound form are shown in orange and residues for which we were unable to assign the NH backbone NMR signals in the free form are shown in black. (B) Top ranking structure of the Jug r 3-OLE structural model obtained with HADDOCK program. Residues that establish contacts with OLE (cyan) in the majority of the conformers are shown in orange. (C) Residues which experience local mobility are mapped into the OLE-bound Jug r 3 structural model. Residues with R₂ higher than the average value are shown in red/orange; the radius of the atom bonds is proportional to the magnitude of the R₂ value. Residues with ¹⁵N{1H}-NOEs lower than the average are shown in sky blue. Residues for which we were unable to assign the NH backbone NMR signals in both, free and bound forms are shown in black.