view article
Figure 7
The RMSDs between the experimental and calculated 1H chemical shifts of the CSP candidates with experimental NMR chemical shift assignment calculated using three different computational approaches. The horizontal shaded zone indicates the calculated RMSD expectation for 1H chemical shifts, 0.33 ± 0.16 p.p.m.

IUCrJ
Volume 4| Part 2| March 2017| Pages 175-184
ISSN: 2052-2525
https://doi.org/10.1107/S2052252517001415