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

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Bonin, Jeffrey , Lee, Jin Sub , Liu, Zi Hao , Kim, Philip , Kay Lewis ·

YOU? · · 2025 · Open Access · · DOI: https://doi.org/10.5281/zenodo.17726227

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.

Related Topics

Chemistry

Artificial Intelligence

Nuclear Magnetic Resonance Spectroscopy

Physics

Training, Validation, And Test Data Sets

Concepts

Masking (illustration) Directory Excited state Chemistry Artificial intelligence Spectral line State (computer science) Computer science Two-dimensional nuclear magnetic resonance spectroscopy Crystallography Data mining Chemical shift NMR spectra database Pattern recognition (psychology) Information retrieval Machine learning Nuclear magnetic resonance spectroscopy Physics Training set

Metadata

Type: dataset
Landing Page: https://doi.org/10.5281/zenodo.17726227
OA Status: green
OpenAlex ID: https://openalex.org/W7106816201

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OpenAlex ID: https://openalex.org/W7106816201

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DOI: https://doi.org/10.5281/zenodo.17726227

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

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Type: dataset

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Publication year: 2025

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Publication date: 2025-11-26

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Authors: Bonin, Jeffrey, Lee, Jin Sub, Liu, Zi Hao, Kim, Philip, Kay Lewis

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Landing page: https://doi.org/10.5281/zenodo.17726227

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Open access: Yes

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OA status: green

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OA URL: https://doi.org/10.5281/zenodo.17726227

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Concepts: Masking (illustration), Directory, Excited state, Chemistry, Artificial intelligence, Spectral line, State (computer science), Computer science, Two-dimensional nuclear magnetic resonance spectroscopy, Crystallography, Data mining, Chemical shift, NMR spectra database, Pattern recognition (psychology), Information retrieval, Machine learning, Nuclear magnetic resonance spectroscopy, Physics, Training set

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Cited by: 0

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