CSCAN: NMR Chemical Shift Data for Macrocyclic Peptide Conformations

CSCAN presents a new method for analyzing the 3D structures of macrocyclic peptides using nuclear magnetic resonance (NMR) chemical shifts. The dataset, authored by Alexei V. Buevich and shared on figshare, includes experimental and theoretical chemical shift data for Cyclosporin A and Aureobasidin A. It was last updated on May 18, 2026.

Use Cases

• Validate computational workflows for peptide conformational analysis based on NMR chemical shift data.
• Benchmark deep-learning-based geometry refinement methods against experimental NMR and X-ray reference structures.
• Identify solution-phase conformations of N-methylated peptides where traditional NMR observables are scarce.

Strengths

• Includes data for two pharmaceutically relevant macrocyclic peptides, Cyclosporin A and Aureobasidin A.
• Method validated against both X-ray crystallographic and NMR-derived reference structures.
• Dataset is shared under a CC-BY-NC-4.0 license, allowing for non-commercial reuse with attribution.

Limitations

• The dataset is very small at 66.3 KB, indicating limited scope.
• Column-level documentation is absent; field semantics must be inferred after download.
• Row count is unknown, which may limit suitability assessment.

Provenance

Source

figshare

Collection Method

Data generated via a workflow combining conformational searches, deep-learning-based geometry refinement, and DFT calculations, as described in the associated research.

Freshness

Last updated 2026-05-18 14:34:42