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. Author manuscript; available in PMC: 2016 Jun 4.
Published in final edited form as: J Phys Chem Lett. 2015 May 26;6(11):2127–2133. doi: 10.1021/acs.jpclett.5b00654

Figure 2. Comparison of computed neighboring residue effects (NREs) on 3JHNHα coupling constants with experimentally measured values for 256 two-residue peptides.

Figure 2

Panels show the results for: ff99SB-ILDN (top), ff99SB-ILDN-NMR (middle), and RSFF2 (bottom). 3JHNHα coupling constants calculated using the Karplus parameterization due to Vögeli et al.19