Dataset S1 for: A Length-Aware C-Terminal Rule for Prioritizing Short ACE-Inhibitory Peptides from Food Protein Hydrolysates

Dataset S1 for the manuscript: "A Length-Aware C-Terminal Rule for Prioritizing Short ACE-Inhibitory Peptides from Food Protein Hydrolysates" This dataset contains all raw and processed data underlying the analyses reported in the manuscript. The Excel workbook comprises 20 sheets: Experimental data (Sheets 1–8) ACE inhibition (%) for 24 protein–protease combinations (n = 3 independent hydrolysis batches) Dose–response IC₅₀ curves for 24 combinations and 5 synthesized peptides Commercial hydrolysate IC₅₀ data (bovine milk, beef, wheat gluten, wheat gliadin) Enzyme kinetics raw data (Lineweaver–Burk) Computational data (Sheets 9–11, 14–15) AutoDock Vina docking scores (kJ mol⁻¹) at three binding sites for 22 peptides 200 ns MD simulation summary (RMSD, RMSF, Rg, heavy-atom minimum distance) MD time series (sampled every 0.1 ns) External benchmarking (Sheets 10–13, 16) Length-stratified enrichment analysis across 87 pairwise length windows Full 1,429-peptide database with Rule 5 compliance and IC₅₀ Mann–Whitney z-score heatmap Screening enrichment and cumulative inclusion curves Derivation and independent evaluation (Sheets 17–18) Figure 2 source data: 24-hydrolysate derivation set and 16-hydrolysate independent evaluation set Supplementary analyses (Sheets 19–20) Rules 1–5 composition-weighted frequencies and Pearson correlations in the 16 independent commercial hydrolysates (Table S16) Leave-one-protein-out, leave-one-protease-out sensitivity analysis and partial correlation (Table S17) Version history: This version reflects the major revision, including conversion of docking scores to kJ mol⁻¹, heavy-atom minimum distances, log₁₀-transformed correlation values, and new Tables S16–S17.