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. Author manuscript; available in PMC: 2019 Nov 21.

Published in final edited form as: J Phys Chem B. 2018 Nov 8;122(46):10455–10469. doi: 10.1021/acs.jpcb.8b09029

Figure 9. — Calculated ff14IDSPFF- and ff14SB-parameterized ³J_HNHα-coupling constants compared to experimentally-derived^{24, 25} constants. Experimental and simulated values are colored as indicated in the legend. Standard deviation error bars are also visible for simulated values.