Making invisible excited state protein structures visible by combining NMR and machine learning

This deposition contains the data used for the preprint/publication by the same title. The CPMG and CEST directories contain the CPMG and CEST data for individual probes (ChemEx input format) that are used in the analysis presented in the paper. The TALOS directory contains files including the chemical shifts of probes in the region of interest in various states (ground state, ES1, ES2) for Q54V pro-IL-18 as well as ES2 for WT pro-IL-18 in the TALOS input format. The NOESYs directory contains the Q54V and WT methyl-methyl CCH NOESY spectra in nmrPipe format. The AlphaFlow... directories contain the AlphaFlow ensembles (30,000 structures each) for Q54V pro-IL-18 (residues 45-60 masked in template), WT pro-IL-18 (residues 45-60 masked in template), and WT pro-IL-18 with no masking of the template.