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. Author manuscript; available in PMC: 2013 Jun 14.
Published in final edited form as: J Phys Chem B. 2012 Feb 29;116(23):6665–6669. doi: 10.1021/jp211196r

Figure 1.

Figure 1

Figure 1

(a) The red-filled and blue-filled profiles for the shielding of the 15Nε2 and 15Nδ1 nucleus, respectively, of the imidazole ring of His, in the 15Nε2-H tautomer represent the histogram of the ~35,000 DFT-computed shielding distribution from the model tripeptide Ac-GHG-NMe; the corresponding average value and standard deviation of the red-filled and blue-filled profiles are: 121 ± 3 ppm and −27 ± 10 ppm, respectively; and (b) same as (a) with average value and standard deviation of: −22 ± 5 ppm and 105 ± 9 ppm, respectively, for the 15Nδ1-H tautomer.