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Figure 6
The RMSDs between the experimental and calculated 13C 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 13C chemical shifts, 1.9 ± 0.4 p.p.m. The red dashed line is located three standard deviations from the RMSD expectation (3.1 p.p.m.), which was used for selecting structures subjected to MD simulations. The bars with asterisks on the top indicate that phase transitions were identified. Bars with a paler colour indicate that the C17 methyl groups of the corresponding structures underwent an equatorial-to-axial transformation on the six-membered ring of the tropane group during the MD simulations with the COMPASS force field.

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