Chemical shift

[Chemical Shift]

NMR chemical shift file is mandatory when submitting NMR entries to the PDB after December 6, 2010.

Deposition systems support the deposition of chemical shift data in NMR-STAR (V3.1) format and perform checks to confirm the correspondence between the atom nomenclature in the chemical shift and coordinate data files.

Data validation service is available at PDBj-BMRB to pre-check chemical shift data prior to deposition.
http://bmrb.pdbj.org/validate/

Chemical shift files are stored in a new directory path, grouped by the middle two characters of the 4-character PDB ID:
ftp://ftp.pdbj.org/pub/pdb/data/structures/divided/nmr_chemical_shifts/.
All of these data files are symbolically linked to a single directory:
ftp://ftp.wwpdb.org/pub/pdb/data/structures/all/nmr_chemical_shifts/.

For detailed information, please see wwPDB News: Announcement: Chemical Shift Data Required for NMR Depositions Starting December 6, 2010

For more information about NMR-STAR format, please refer to the following pages.

NMR-STAR format
BMRB data format and the NMR version of the Self-defining Text Archival and Retrieval (STAR) format.
http://bmrb.pdbj.org/formats.html

NMR-STAR 3.1 Dictionary Documentation
http://bmrb.pdbj.org/dictionary/3.1html/SuperGroupPage.html