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Common Workflow Language1
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Andrea Giachetti1
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NMR Workflow1
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Work-in-progress
CWL workflow for NMR spectra Peak Picking The workflow takes as input a series of 2D 1H 15N HSQC NMR spectra and uses nmrpipe tools to convert the spectra in nmrpipe format and performs an automatic peak picking. This test uses a protein MDM2 with different ligands and peptide and generates a peak list with 1H and 15N chemical shift values for each spectrum. The difference among these peak lists can be used to characterize the ligand binding site on the protein.