NMR-STAR 3.1 (BMRB) for PACSY-ALIGN

NMR-STAR 3.1 (BMRB) file is accepted as input by PACSY-ALIGN.

The file should include sequence information and chemical shift information in different loop_ and stop_.

The file can be easily prepared in NMRFAM-Sparky(link) with two-letter-code es.

# Sequence part

loop_

_Entity_comp_index.ID

_Entity_comp_index.Comp_ID

1 MET

2 GLN

3 ILE

4 PHE

5 VAL

6 LYS

7 THR

8 LEU

9 THR

10 GLY

.

.

.

.

stop_

# Chemical shift part

loop_

_Atom_chem_shift.ID

_Atom_chem_shift.Comp_index_ID

_Atom_chem_shift.Seq_ID

_Atom_chem_shift.Comp_ID

_Atom_chem_shift.Atom_ID

_Atom_chem_shift.Atom_type

_Atom_chem_shift.Atom_isotope_number

_Atom_chem_shift.Val

_Atom_chem_shift.Val_err

_Atom_chem_shift.Ambiguity_code

1 1 1 MET CA C 13 54.485 0.01 0

2 1 1 MET CB C 13 33.089 0.06 0

3 1 1 MET CG C 13 30.887 0.10 0

4 1 1 MET HA H 1 4.186 0.00 0

5 1 1 MET HB2 H 1 2.062 0.01 0

6 1 1 MET HB3 H 1 2.050 0.00 0

7 1 1 MET HG2 H 1 1.996 0.20 0

8 1 1 MET HG3 H 1 2.506 0.01 0

9 2 2 GLN CA C 13 55.655 0.06 0

10 2 2 GLN CB C 13 29.496 0.01 0

.

.

.

stop_