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. Author manuscript; available in PMC: 2017 Sep 14.
Published in final edited form as: J Biomol NMR. 2010 Aug 24;48(1):31–47. doi: 10.1007/s10858-010-9436-6

Figure 4.

Figure 4

Parametric plot of the theoretical relationship between shielding and vicinal coupling as a function of the dihedral angle θ. The figure shows a parametric plot of 3JCSCC vs. σiso – σref determined for the model compound methyl ethyl sulfide. The points correspond to the values calculated for EMS in 10° increments, while the smooth curves are obtained from Equations 3 and 10. Generously defined trans and gauche parameter ranges are indicated by red ovals. For this calculation, we set σref = 179.9 ppm, as discussed in the text.