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. Author manuscript; available in PMC: 2016 Jun 6.
Published in final edited form as: J Phys Chem B. 2015 Jun 10;119(25):8024–8036. doi: 10.1021/acs.jpcb.5b04647

Figure 9.

Figure 9

Relationship between HOH bond angle and average O-H bond distance (from GIPAW optimized crystalline structures) and (a) GIPAW and (b) experimentally determined 17O isotropic chemical shift, δiso. Data points in red are from the x-ray and neutron crystal structure of L-glycylglycine-HCl-H2O. The thin lines are a guide for the eye.