Figure 6.

Comparison of the Alkbh5 structural ensemble with solution NMR data. (a) Agreement between the observed and back-calculated RDCs for the aMD/RDC refined ensemble of Alkbh5. Note that all the 188 experimental RDCs’ data were included in the calculation (see Table 1). (b) Agreement between measured and back-calculated C_α/C_β secondary chemical shifts. Back-calculation of the NMR chemical shifts was done in Sparta+ (67). Predicted C_α/C_β secondary chemical shifts are averaged over the aMD/RDC ensemble. R² values for linear regression of the C_α and C_β data are shown. (c) Sausage representation of the aMD/RDC ensemble generated using the software Pymol (70). Cartoons are colored according to the B-factor, as indicated by the color bar. B-factors were calculated using the formula $B_i=8{\pi }^2{U}_i^2$, where B_i and U_i are the B-factor and mean-square displacement of atom i, respectively. The overlay of the 20 conformers in the ensemble is shown in Fig. S3. To see this figure in color, go online.