Figure 4
(A) {1H}-15N heteronuclear NOEs (hetNOE) determined by NMR spectroscopy in comparison to (B) simulated root mean square fluctuations (RMSF) obtained by MD simulations. HetNOE values in (A) are measured for residues comprising the proximal moiety of artificially PA-linked Ub2s originating from Lys11 (colored in red, left) and Lys27 (colored in blue, right), whereas RMSF values in (B) are calculated for residues comprising the proximal moiety of natively isopeptide-linked Ub2s also originating from Lys11 (colored in red, left) and Lys27 (colored in blue, right). Corresponding data from monomeric wild type Ub are colored in white. Secondary structural elements according to PDB ID 1D3Z are indicated on top and highlighted by using a background colored in gray.
