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. Author manuscript; available in PMC: 2018 Apr 5.
Published in final edited form as: J Am Chem Soc. 2016 Oct 18;138(42):14066–14075. doi: 10.1021/jacs.6b08744

Figure 4.

Figure 4

(a–c) The backbone 15NH principal components of the CSA tensors, δii, in tubular assemblies of CA, plotted as a function of the residue number. The experimental values obtained from 3D RNCSA are shown in black; the values calculated by MD/DFT are in red. (d–i) The MD-DFT calculated CSA tensor parameters, δσ, δiso, and δii, plotted vs. the corresponding experimental parameters. The parameters for both NTD and CTD are displayed in (d–f); those for NTD only are shown in (g–i).