###################################
# 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 bmse001182
_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 bmse001182 1
2 '2D 1H-1H TOCSY' 1 $sample_1 bmse001182 1
3 '1D 13C' 1 $sample_1 bmse001182 1
4 '1D DEPT90' 1 $sample_1 bmse001182 1
5 '1D DEPT135' 1 $sample_1 bmse001182 1
6 '2D 1H-13C HSQC' 1 $sample_1 bmse001182 1
8 '2D 1H-13C HMBC' 1 $sample_1 bmse001182 1
9 '2D 1H-1H COSY' 1 $sample_1 bmse001182 1
10 '2D 1H-13C HSQC-TOCSY-ADIA' 1 $sample_1 bmse001182 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 bmse001182 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 3 1 1 1 BMET001182 C9 C 13 113.0464 1 bmse001182 1
2 4 1 1 1 BMET001182 C10 C 13 127.8423 1 bmse001182 1
3 5 1 1 1 BMET001182 C8 C 13 54.4151 1 bmse001182 1
4 6 1 1 1 BMET001182 C11 C 13 136.1439 1 bmse001182 1
5 7 1 1 1 BMET001182 C7 C 13 123.7277 1 bmse001182 1
6 8 1 1 1 BMET001182 C5 C 13 111.058 1 bmse001182 1
7 9 1 1 1 BMET001182 C6 C 13 119.1694 1 bmse001182 1
8 10 1 1 1 BMET001182 C1 C 13 45.2867 1 bmse001182 1
9 11 1 1 1 BMET001182 C2 C 13 45.2867 1 bmse001182 1
10 12 1 1 1 BMET001182 C3 C 13 121.848 1 bmse001182 1
11 13 1 1 1 BMET001182 C4 C 13 119.4535 1 bmse001182 1
12 14 1 1 1 BMET001182 H27 H 1 3.6606 1 bmse001182 1
13 15 1 1 1 BMET001182 H25 H 1 3.6606 1 bmse001182 1
14 16 1 1 1 BMET001182 H26 H 1 7.09 1 bmse001182 1
15 17 1 1 1 BMET001182 H24 H 1 8.5012 1 bmse001182 1
16 18 1 1 1 BMET001182 H22 H 1 7.337 1 bmse001182 1
17 19 1 1 1 BMET001182 H23 H 1 7.7009 1 bmse001182 1
18 20 1 1 1 BMET001182 H14 H 1 2.3125 1 bmse001182 1
19 21 1 1 1 BMET001182 H15 H 1 2.3125 1 bmse001182 1
20 22 1 1 1 BMET001182 H16 H 1 2.3125 1 bmse001182 1
21 23 1 1 1 BMET001182 H17 H 1 2.3125 1 bmse001182 1
22 24 1 1 1 BMET001182 H19 H 1 2.3125 1 bmse001182 1
23 25 1 1 1 BMET001182 H18 H 1 2.3125 1 bmse001182 1
24 26 1 1 1 BMET001182 H20 H 1 7.1875 1 bmse001182 1
25 27 1 1 1 BMET001182 H21 H 1 7.129 1 bmse001182 1
stop_
save_