For the study of carbon dioxide in solid host systems, C NMR can be an immensely powerful tool. The chemical shift (δ) of any nucleus per se depends, besides on the structural environment within the molecular structure also on the orientation of the molecule with respect to the external magnetic field. In ideal solutions, this orientational dependence is averaged out (δ ̅ ) due to rapid movement of the species under investigation. This is the reason for the characteristically narrow lines observed in solution NMR experiments. In contrast, this averaging of the chemical shift does not occur in solid state NMR experiments. In these, the species´ movement is mostly slower and therefore the anisotropy of the measured signal is retained. The experimental NMR line shapes are therefore directly related to the molecular motion of the CO2 molecules in the sample. In simple terms: the more movement the CO2 molecules exhibit, the narrower the measured line will be. For an overview of the methodology we refer the interested reader to an excellent review by Reimer et al. Commonly, the experimental line shapes are used to fit chemical shift (or shielding) tensors, which can be used to obtain relative positional and motional information about the CO2 molecules. The opposite route can however also be taken: from molecular dynamics (MD) simulations, the trajectories of the adsorbed CO2 molecules are readily available. This information can be translated into a residual chemical shift anisotropy (i.e. a chemical shift line width) following two (very similar) previously published methodologies, one of which we implemented in a publicly available Python package. This simulation-based approach is neither limited to a specific host system, nor to CO2 as the adsorbate.