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. Author manuscript; available in PMC: 2014 Nov 1.
Published in final edited form as: J Chem Theory Comput. 2013 Sep 19;9(11):10.1021/ct400654r. doi: 10.1021/ct400654r

Figure 2.

Figure 2

Deviations between the experimentally measured Cα, C', and HN chemical shifts (δExp) and the average Sparta+ chemical shift predictions (δMD) for the basic region residues of the GCN4 bZip domain from four 100 ns MD simulations initiated from starting structures with varying degrees of helicity.