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. Author manuscript; available in PMC: 2019 Jul 5.
Published in final edited form as: J Phys Chem B. 2018 Jun 21;122(26):6673–6689. doi: 10.1021/acs.jpcb.8b02144

Figure 5. MD simulations reproduce experimentally determined 3JHN,Hα coupling constants for EnHD.

Figure 5

Simulated vs experimental coupling constants are plotted as a function of residue number. Here, the Habeck et al. parameters have been used.