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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

Table 1. Experimental and Predicted Chemical Shifts of the GCN4 basic region (residues Asp2-Arg25).

Trajectory1 Sparta+ CS Predictions2
Cα C' HN N
1 1.09 1.01 0.18 1.27
2 0.63 0.54 0.13 1.38
3 1.10 1.07 0.19 1.33
4 1.08 0.99 0.18 1.28
1

Four 100 ns MD simulations initiated from starting structures with varying degrees of helicity.

2

RMSD's between experimental and average Sparta+ chemical shift predictions.