Pyruvylation Effects on Carbon-13 NMR Shifts in Natural Saccharides

Pyruvylation is an immunochemically relevant modification in bacterial and fungal O-antigens. This dataset compiles the impact of this modification on Carbon-13 NMR chemical shifts of monosaccharides from the Carbohydrate Structure Database. Philip V. Toukach created this reference set to improve statistical prediction algorithms, last updated in April 2026.

Use Cases

• Train a model to predict the effect of pyruvylation on specific carbon atom chemical shifts using labeled monosaccharide structures.
• Identify characteristic patterns in chemical shift perturbations to develop rules for automated detection of pyruvate residues in unknown carbohydrate NMR spectra.
• Benchmark statistical prediction algorithms for NMR chemical shifts by providing a curated reference set focused on a single modification type.
• Analyze the structural context of pyruvylation effects to understand its influence on glycan conformation and immunogenicity.

Strengths

• Data is sourced from the authoritative Carbohydrate Structure Database (CSDB).
• Curated specifically for a single, immunochemically relevant modification (pyruvylation).
• Serves as a dedicated reference set to eliminate simulation errors from irrelevant data selection.

Limitations

• The dataset is very small at 4.5 KB, indicating a limited number of reference structures.
• Specific row count, column names, and sample data are unavailable for assessment.
• Scope is narrowly focused on pyruvylation effects on monosaccharides within natural glycans.

Provenance

Source

Carbohydrate Structure Database (CSDB).

Collection Method

Collected and analyzed available data on pyruvylation effects from CSDB.

Freshness

Last updated in April 2026.