Coordinates versus Assigned Chemical Shifts Checker
Internal BMRB annotator version
Using BMRB Number or uploading files?

BMRB Number:
Coordinate file (PDB or mmCIF format):

You may test up to 5 Assigned chemical shift files against the coordinate file at once with this form.

Assigned Chemical shift file 1 (NMR-star 3.x format):
Assigned Chemical shift file 2 (NMR-star 3.x format):
Assigned Chemical shift file 3 (NMR-star 3.x format):
Assigned Chemical shift file 4 (NMR-star 3.x format):
Assigned Chemical shift file 5 (NMR-star 3.x format):
Raw shifts file(s) containing author's nomenclature (Edits the shift(s) file first by inserting necessary columns if missing, and mapping to standard nomenclature if possible, then compares to the coordinates.) This is the same check that is performed initially during ADIT-NMR deposition.
Shifts file(s) with already correct nomenclature and also already with all the tag names (Only performs the shift vs coordinate check and does NOT try to edit the loop or map the nomenclature of the shift file).

Submit a coordinate file and one or more assigned chemical shift files in the form above.

This tool will perform the following checks:

  1. Extract the tables of chemical shift data from the files that were provided. If a full NMR-STAR 3.x file was uploaded, just the portion of the file containing the assigned chemical shift lists will be examined by this tool.
  2. Verify that the chemical shift files either have standard atom nomenclature or have atom nomenclature that BMRB's software knows how to automatically convert into standard atom nomenclature.
  3. Verify the same for the coordinate file, using PDB's 'maxit' software (TODO - make this a link?).
  4. If there are any warnings or errors generated by the above checks, generate a human-readable report of those problems.