PINE accepts, as input, the sequence of the protein plus peak lists from a variety of NMR experiments and offers automatic backbone and sidechain assignments, detection and automated correction of potential referencing problems or inconsistent assignments and secondary structure determination.
MMCD database – This database, which is maintained by the National Magnetic Resonance Facility at Madison, is a resource for metabolomics research based on nuclear magnetic resonance (NMR) spectroscopy and mass spectrometry (MS). The goal of the Madison Metabolomics Consortium Database (MMCD) has been to support high-throughput NMR and MS approaches to the identification and quantification of metabolites present in biological samples. MMCD currently serves as a hub for information on small molecules of biological interest gathered from electronic databases and the scientific literature. Each metabolite entry in the MMCD is supported by information in an average of 50 separate data fields, which provide the chemical formula, names and synonyms, structure, physical and chemical properties, NMR and MS data on pure compounds under defined conditions where available, NMR chemical shifts determined by empirical and/or theoretical approaches, calculated isotopomer masses, information on the presence of the metabolite in different biological species, and extensive links to images, references, and other public databases, such as the Kyoto Encyclopedia of Genes and Genomes (KEGG) and PubChem. The MMCD search engine supports versatile data mining and allows users to make individual or bulk queries on the basis of experimental NMR and/or MS data plus other criteria.
PACSY (Protein structure And Chemical Shift NMR spectroscopY) database is a relational database management system that integrates information from the Protein Database Bank (PDB), the Biological Magnetic Resonance Data Bank (BMRB), and the Structural Classification of Proteins (SCOP) database. To assist in structural investigations, PACSY provides three-dimensional coordinates and chemical shifts of atoms along with derived information such as torsion angles, solvent accessible surface areas, and hydrophobicities. PACSY consists of six table types linked to one another for coherence by key identification numbers. Database queries are enabled by advanced search functions supported by an RDBMS server such as MySQL.