###################################
# Assigned chemical shift lists #
###################################
###################################################################
# Chemical Shift Ambiguity Index Value Definitions #
# #
# The values other than 1 are used for those atoms with different #
# chemical shifts that cannot be assigned to stereospecific atoms #
# or to specific residues or chains. #
# #
# Index Value Definition #
# #
# 1 Unique (including isolated methyl protons, #
# geminal atoms, and geminal methyl #
# groups with identical chemical shifts) #
# (e.g. ILE HD11, HD12, HD13 protons) #
# 2 Ambiguity of geminal atoms or geminal methyl #
# proton groups (e.g. ASP HB2 and HB3 #
# protons, LEU CD1 and CD2 carbons, or #
# LEU HD11, HD12, HD13 and HD21, HD22, #
# HD23 methyl protons) #
# 3 Aromatic atoms on opposite sides of #
# symmetrical rings (e.g. TYR HE1 and HE2 #
# protons) #
# 4 Intraresidue ambiguities (e.g. LYS HG and #
# HD protons or TRP HZ2 and HZ3 protons) #
# 5 Interresidue ambiguities (LYS 12 vs. LYS 27) #
# 6 Intermolecular ambiguities (e.g. ASP 31 CA #
# in monomer 1 and ASP 31 CA in monomer 2 #
# of an asymmetrical homodimer, duplex #
# DNA assignments, or other assignments #
# that may apply to atoms in one or more #
# molecule in the molecular assembly) #
# 9 Ambiguous, specific ambiguity not defined #
# #
###################################################################
save_chem_shift_set01
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode chem_shift_set01
_Assigned_chem_shift_list.Entry_ID bmse001192
_Assigned_chem_shift_list.ID 1
_Assigned_chem_shift_list.Sample_condition_list_ID 1
_Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1
_Assigned_chem_shift_list.Chem_shift_reference_ID 1
_Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_ref_set01
loop_
_Chem_shift_experiment.Experiment_ID
_Chem_shift_experiment.Experiment_name
_Chem_shift_experiment.Sample_ID
_Chem_shift_experiment.Sample_label
_Chem_shift_experiment.Entry_ID
_Chem_shift_experiment.Assigned_chem_shift_list_ID
1 '1D 1H' 1 $sample_1 bmse001192 1
2 '2D 1H-1H TOCSY' 1 $sample_1 bmse001192 1
3 '1D 13C' 1 $sample_1 bmse001192 1
4 '1D DEPT90' 1 $sample_1 bmse001192 1
5 '1D DEPT135' 1 $sample_1 bmse001192 1
6 '2D 1H-13C HSQC' 1 $sample_1 bmse001192 1
8 '2D 1H-13C HMBC' 1 $sample_1 bmse001192 1
9 '2D 1H-1H COSY' 1 $sample_1 bmse001192 1
10 '2D 1H-13C HSQC-TOCSY-ADIA' 1 $sample_1 bmse001192 1
stop_
loop_
_Chem_shift_software.Software_ID
_Chem_shift_software.Software_label
_Chem_shift_software.Entry_ID
_Chem_shift_software.Assigned_chem_shift_list_ID
1 $software_topspin bmse001192 1
stop_
loop_
_Atom_chem_shift.ID
_Atom_chem_shift.Assembly_atom_ID
_Atom_chem_shift.Entity_assembly_ID
_Atom_chem_shift.Entity_ID
_Atom_chem_shift.Comp_index_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.Ambiguity_code
_Atom_chem_shift.Entry_ID
_Atom_chem_shift.Assigned_chem_shift_list_ID
1 6 1 1 1 BMET001192 C12 C 13 142.1006 1 bmse001192 1
2 7 1 1 1 BMET001192 C11 C 13 150.371 1 bmse001192 1
3 8 1 1 1 BMET001192 C10 C 13 147.3132 1 bmse001192 1
4 9 1 1 1 BMET001192 C4 C 13 118.0621 1 bmse001192 1
5 10 1 1 1 BMET001192 C9 C 13 126.2266 1 bmse001192 1
6 11 1 1 1 BMET001192 C3 C 13 120.7708 1 bmse001192 1
7 12 1 1 1 BMET001192 C6 C 13 116.9087 1 bmse001192 1
8 13 1 1 1 BMET001192 C2 C 13 120.6191 1 bmse001192 1
9 14 1 1 1 BMET001192 C5 C 13 130.7103 1 bmse001192 1
10 15 1 1 1 BMET001192 C1 C 13 128.2601 1 bmse001192 1
11 16 1 1 1 BMET001192 C8 C 13 129.838 1 bmse001192 1
12 17 1 1 1 BMET001192 C7 C 13 130.0887 1 bmse001192 1
13 18 1 1 1 BMET001192 H24 H 1 6.6667 1 bmse001192 1
14 19 1 1 1 BMET001192 H21 H 1 6.9473 1 bmse001192 1
15 20 1 1 1 BMET001192 H20 H 1 7.0718 1 bmse001192 1
16 21 1 1 1 BMET001192 H23 H 1 6.8102 1 bmse001192 1
17 22 1 1 1 BMET001192 H19 H 1 7.4853 1 bmse001192 1
18 23 1 1 1 BMET001192 H22 H 1 7.2237 1 bmse001192 1
stop_
save_