Fig. 3. (A) Ring pattern of Pcn 2.1. (B) Representation of the minimum energy structure of the Pcn 2.1 ensemble. (C) Representation of the stacking of the Lys17 γ and δ protons onto the aromatic side chain of Tyr16, which results in an upfield shift of the lysine side chain protons. (D) Superimposition of the ensemble of the 10 minimum energy structures for Pcn 2.1. Residues involved in thioether linkages are marked in panels B and D. For a superimposition of the minimum energy 20-structure ensemble, see Fig. S13.†.
