Figure 5.

Correlation plots of experimental and back-predicted dipolar CCR rates based on four GB3 models. R_{DD(HNN)/DD(CβHβ)} + R_{DD(HNCβ)/DD(NHβ)} is abbreviated by R. The theoretical rates are calculated under the assumption of isotropic (red squares) and anisotropic overall tumbling (blue diamonds). The structural models are: RDC-refined X-ray structure 2OED^[99], where the H^N and H^α proton positions were subsequently re-optimized with RDCs^[72,100] (top left); an eight-state ensemble calculated from RDCs, J couplings, ¹⁵N relaxation order parameters and crystallographic B-factors^[103] (bottom left); single-state structures (top right) and four-state ensembles both from eNOEs, RDCs and J couplings^[106,107] (bottom right). The most extreme outliers are indicated with red residue numbers, where i/j designate the residues of the H^N-N and H^β-C^β vectors. The black lines indicate a slope of 1. Reprinted by permission from John Wiley and Sons: R.B. Fenwick, B. Vögeli, Detection of correlated protein backbone and side-chain angle fluctuations, ChemBioChem, 2017, 18, 2016–2021, copyright 2017.