NMR-STAR chemical shifts loop begins with loop_,
followed by list of column names (loop tags), followed by data rows
(table of space-separated values, one atom per line), and ends with
stop_. Empty data values are denoted
by a dot. Comments start with '#' (hash) and continue to end of line.
NMR-STAR 2.1 tags for chemical shifts loop are
| _Atom_shift_assign_ID | row number |
| _Residue_seq_code | residue sequence code |
| _Residue_label | residue label |
| _Atom_name | atom name |
| _Atom_type | atom type |
| _Chem_shift_value | chemical shift value |
| _Chem_shift_value_error | chemical shift value error |
| _Chem_shift_ambiguity_code | chemical shift ambiguity code |
Example:
loop_ _Atom_shift_assign_ID _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 GLU H H 9.1 . 1 2 1 GLU N N 120.2 . 1 3 1 GLU CA C 57.19 . 1 4 1 GLU HA H 3.82 . 1 5 1 GLU C C . . 1 6 1 GLU CB C 28.16 . 1 7 1 GLU HB2 H 2.06 . 2 8 1 GLU HB3 H . . 1 9 1 GLU CG C 34.23 . 1 10 1 GLU HG2 H . . 1 11 1 GLU HG3 H . . 1 12 1 GLU CD C . . 1 13 1 GLU HE2 H . . 1 14 1 GLU HG+ . 2.41 . 1 # unknown atom! 15 1 GLU HG- . 2.34 . 1 # unknown atom! stop_
This format is also known as "Comma-Delimited File" (CDF). Many spreadsheet programs and databases can import files in this format.
Like NMR-STAR, this is a 2-D table format. Each line is a row of the table. Columns (data values) are delimited with commas (,). Text strings are enclosed in double-quotes ("). First line contains column headers, following lines contain values. Column headers are NMR-STAR loop tags.
Example (note that long lines may be wrapped by your browser):
"_Atom_shift_assign_ID","_Residue_seq_code","_Residue_label","_Atom_name","_Atom_type","_Chem_shift_value","_Chem_shift_value_error","_Chem_shift_ambiguity_code" 1,1,"GLU","H","H",9.1,,1, 2,1,"GLU","N","N",120.2,,1, 3,1,"GLU","CA","C",57.19,,1, 4,1,"GLU","HA","H",3.82,,1, 5,1,"GLU","C","C",,,1, 6,1,"GLU","CB","C",28.16,,1, 7,1,"GLU","HB2","H",2.06,,2, 8,1,"GLU","HB3","H",,,1, 9,1,"GLU","CG","C",34.23,,1, 10,1,"GLU","HG2","H",,,1, 11,1,"GLU","HG3","H",,,1, 12,1,"GLU","CD","C",,,1, 13,1,"GLU","HE2","H",,,1, 14,1,"GLU","HG+",,2.41,,1," unknown atom!" 15,1,"GLU","HG-",,2.34,,1," unknown atom!"
Last updated: Fri Jan 3 15:27:41 CST 2003