Biological Magnetic Resonance Data BankA Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules |
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Amino acid atom nomenclature conversion table
Amino acid pseudoatom nomenclature conversion table
Nucleic acid pseudoatom nomenclature conversion table
Atom nomenclature - proton nomenclature for amino acids and nucleic acids
Amino acid browser - atom nomenclature, structure, properties, abbreviations, and for the 20 common L- amino acids
Amino acid table references - helix/sheet propensities, pKa values, codons, abbreviations, hydrophobicity, and molecular weights in table formats
Protein calculator - estimates pI, charge, UV absorbance, etc. From the Scripps Research Institute
Experimentally defined standardsIndirect chemical shift referencing ratios
Standard amino acid 1H, 13C, and 15N chemical shifts - Dyson, Wright, and coworkers
Standard amino acid 1H and 13C chemical shifts - Wüthrich and coworkers
Chemical shift index parameters for amino acids (tar file) - Dyson, Wright, and coworkers (brief documentation)
Chemical shift index parameters for amino acids - Wishart and coworkers
pH dependent amino acid chemical shifts - Platzer, Okon, and McIntosh
Sequential and medium-range proton distances in polypeptide secondary structures
NMR-STARNMR-STAR 3.2 Dictionary Documentation
NMR-STAR 3.2 Dictionary Text (Git repository)
NMR-STAR 3.1 PostgreSQL DDL script
Other data formats IUPAC recommendations
IUPAC Recommendations 1997
R. K. Harris, J. Kowalewski, and S. C. De Menezes;
"Parameters and Symbols for use in Nuclear Magnetic Resonance", Pure & Appl. Chem. 69, 2489-2495 (1997).
DOI: 10.1351/pac199769122489
IUPAC Recommendations 1998
J. L. Markley, A. Bax, Y. Arata, C. W. Hilbers, R. Daptein, B. D. Sykes, P. E Wright, and K. Wüthrich;
"Recommendations for the Presentation of NMR Structures of Proteins and Nucleic Acids",
Pure & Appl. Chem. 70, 117-142 (1998).
DOI: 10.1351/pac199870010117 (PDF)
IUPAC Recommendations 2001
R. K. Harris, E. D. Becker, S. M. Cabral de Menezes, R. Goodfellow, and P. Granger;
"NMR nomenclature. Nuclear spin properties and conventions for chemical shifts",
Pure & Appl. Chem. 73, 1795-1818 (2001).
DOI: 10.1351/pac200173111795
IUPAC Recommendations 2008
R. K. Harris, E. D. Becker, S. M. Cabral de Menezes, P. Granger, R. E. Hoffman, and K. W. Zilm;
"Further Conventions for NMR Shielding and Chemical Shifts",
Pure & Appl. Chem. 80, No. 1, 59-84 (2008).
DOI: 10.1351/pac200880010059 (PDF)
Hall, S. R.,
"The STAR File: A New Format for Electronic Data Transfer and Archiving",
J. Chem. Inf. Comput. Sci. 31, 326-333 (1991).
DOI: 10.1021/ci00002a020
Hall, S. R. and Spadaccini, N.,
"The STAR File: Detailed Specifications",
J. Chem. Inf. Comput. Sci. 34, 505-508 (1994).
DOI: 10.1021/ci00019a005
Hall, S. R. and Cook, A. P. F.,
"STAR Dictionary Definition Language: Initial Specification",
J. Chem. Inf. Comput. Sci. 35, 819-825 (1995).
DOI: 10.1021/ci00027a005
Allen, F. H., Barnard, J. M., Cook, A. P. F., and Hall, S. R.,
"The Molecular Information File (MIF): Core Specifications of a New Standard Format for Chemical Data",
J. Chem. Inf. Comput. Sci. 35, 412-427 (1995).
DOI: 10.1021/ci00025a009
Spadaccini, N. and Hall, S. R.,
"Extensions to the STAR File Syntax"
J. Chem. Inf. Model., 52 (8), 1901-1906 (2012)
DOI: 10.1021/ci300074v
Spadaccini, N., Castleden, I. R., du Boulayand, D. and Hall, S. R.,
"dREL: A Relational Expression Language for Dictionary Methods"
J. Chem. Inf. Model., 52 (8), 1917-1925 (2012)
DOI: 10.1021/ci300076w