CSCAN: NMR Chemical Shift Data for Macrocyclic Peptide Conformations

A dataset supporting the CSCAN method for conformational analysis of macrocyclic peptides using NMR chemical shifts. The data was created by Alexei V. Buevich and last updated on May 18, 2026. It includes theoretical and experimental NMR chemical shift data for peptides like Cyclosporin A and Aureobasidin A.

Use Cases

• Validate computational workflows for peptide structure prediction based on NMR chemical shift data.
• Compare solution-phase conformations to X-ray crystallographic structures using the described chemical shift analysis.
• Improve the assignment of solution conformations determined from NOE and RDC data as mentioned in the description.

Strengths

• Dataset is small (66.2 KB), enabling quick download and local processing.
• Method is validated against X-ray and NMR-derived reference structures for two pharmaceutically relevant peptides.

Limitations

• Row count and column-level documentation are absent; field semantics must be inferred after download.
• Data may reflect methodological bias inherent to the specific computational workflow described.

Provenance

Source

Alexei V. Buevich via figshare

Collection Method

Data generated through a workflow combining conformational searches, deep-learning-based geometry refinement, and DFT calculations, compared to experimental NMR chemical shifts.

Freshness

Last updated 2026-05-18 14:34:44; freshness should be verified.