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. 2013 May 3;117(23):12258–12265. doi: 10.1021/jp4041106

Figure 4.

Figure 4

Comparison of experimental and calculated (GIPAW) values of the isotropic 13C and 1H chemical shifts for IND–NIC. The comparatively poorer agreement in the 1H chemical shifts for the three hydrogen-bonded protons is discussed in the text.