Figure 5.

(a, top) A part of the tertiary structure of the ground state (left) and the transiently populated high-energy state (right), as modeled by CS-ROSETTA (32). (A, bottom) The hydrophobic side chains around the enlarged cavity are represented by sticks. F114 is colored in red, whereas the other aromatic side chains near the cavity are depicted in yellow. The hydrophobic side chains facing the aromatic rings are shown in blue. (b, top) The relative intensities of the ¹H/¹³C HSQC crosspeaks at 300 MPa (normalized by the values at 3 MPa) for the methyl groups in the vicinity of the enlarged cavity. Methyl groups showing no intensity at 300 MPa are marked with an asterisk. (b, middle and bottom) The differences in ring current shifts for the methyl groups between the ground- and high-energy states (Δδ_rc) for the ¹H (b, middle) and ¹³C (b, bottom), as estimated by the program MOLMOL (54). The residues facing the F114 side-chain ring in the high-energy state are denoted by red numbers. The attributes for the side-chain methyl groups are denoted with δ and γ, respectively. When the residue has two methyl groups, the group indicated at the bottom shows a larger absolute value than that of the group on the top. To see this figure in color, go online.