Fig. 2: Ensemble structure determination.
From: Atomic-level structure determination of amorphous molecular solids by NMR
a A comparison of 1H and 13C chemical shift RMSEs for each molecule in the MD snapshots, colored according to its probability to be simultaneously compatible with the experimental shift distributions for all assigned atoms (as described by Eqs. 1–4 in the Methods section). b Histogram of the probabilities of all molecules in the MD snapshots to be compatible with the experimental shift distributions. The dashed line indicates the probability threshold used to select local molecular environments. The ranges of probabilities included in the whole and the NMR ensembles are indicated above the histogram. Examples of the predicted chemical shift distributions for the (c) carbon labeled 3, (d) proton labeled 13, and (e) OH proton in all molecular environments (blue) in the MD snapshots and in the NMR ensemble (red), compared to the corresponding experimentally measured distributions (black). Equivalent figures for all the other assigned atoms are given in Supplementary Figs. 7–11.
