Supplementary FIles for Cholesterol Biases the Conformational Landscape of the Chemokine Receptor CCR3: A MAS SSNMR-Filtered Molecular Dynamics Study

This repository contains supplementary files for the initial submission of:

Cholesterol Biases the Conformational Landscape of the Chemokine Receptor CCR3: A MAS SSNMR-Filtered Molecular Dynamics Study
Evan J. van Aalst, Corey J. McDonald, and Benjamin J. Wylie

Files found in this repository include:
1. Raw fids corresponding to the solid-state NMR spectra used in this work.
2. The script, model structures, and predicted chemical shifts used in the COMPASS proof of concept.
3. Input molecular dynamics files derived from CHARMM-GUI including all mdp files, initial model structure files, and the production script.
4. Model structures per ns derived from MD trajectories with corresponding predicted chemical shift lists and associated experimental chemical shift lists.