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. Author manuscript; available in PMC: 2017 Jun 5.
Published in final edited form as: J Phys Chem B. 2017 Feb 22;121(15):3853–3863. doi: 10.1021/acs.jpcb.6b13105

Figure 5.

Figure 5

Top: Experimental 13C chemical shifts of sidechain carbons for individual Ile residues in tubular assemblies of CA A92E: Cγ1 (left), Cγ2 (middle), and Cδ1 (right) and those predicted using TALOS-N68. Bottom panels: 13C chemical shifts for Ile side chain carbon atoms plotted vs. χ1 and χ2 torsion angles. Shifts predicted by SHIFTX2 for each CA monomer in the MDFF models are color coded by rotamer type: magenta (g+t), yellow (g−g−), grey (g−t), and blue (tt). For for the plots of shift vs. χ2, the experimental shifts are depicted next to each panel.