###################################
# 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 bmse001197
_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 bmse001197 1
2 '2D 1H-1H TOCSY' 1 $sample_1 bmse001197 1
3 '1D 13C' 1 $sample_1 bmse001197 1
4 '1D DEPT90' 1 $sample_1 bmse001197 1
5 '1D DEPT135' 1 $sample_1 bmse001197 1
6 '2D 1H-13C HSQC' 1 $sample_1 bmse001197 1
8 '2D 1H-13C HMBC' 1 $sample_1 bmse001197 1
9 '2D 1H-1H COSY' 1 $sample_1 bmse001197 1
10 '2D 1H-13C HSQC-TOCSY-ADIA' 1 $sample_1 bmse001197 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 bmse001197 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 7 1 1 1 BMET001197 C12 C 13 116.7258 1 bmse001197 1
2 8 1 1 1 BMET001197 C11 C 13 122.0674 1 bmse001197 1
3 9 1 1 1 BMET001197 C14 C 13 106.3672 1 bmse001197 1
4 10 1 1 1 BMET001197 C10 C 13 144.0345 1 bmse001197 1
5 11 1 1 1 BMET001197 C16 C 13 163.6413 1 bmse001197 1
6 12 1 1 1 BMET001197 C15 C 13 153.6409 1 bmse001197 1
7 13 1 1 1 BMET001197 C6 C 13 22.5882 1 bmse001197 1
8 14 1 1 1 BMET001197 C8 C 13 70.0686 1 bmse001197 1
9 15 1 1 1 BMET001197 C17 C 13 172.9515 1 bmse001197 1
10 16 1 1 1 BMET001197 C4 C 13 122.8988 1 bmse001197 1
11 17 1 1 1 BMET001197 C2 C 13 11.5812 1 bmse001197 1
12 18 1 1 1 BMET001197 C9 C 13 133.8743 1 bmse001197 1
13 19 1 1 1 BMET001197 C5 C 13 32.6603 1 bmse001197 1
14 20 1 1 1 BMET001197 C7 C 13 34.2158 1 bmse001197 1
15 21 1 1 1 BMET001197 C1 C 13 16.1496 1 bmse001197 1
16 22 1 1 1 BMET001197 C3 C 13 61.0176 1 bmse001197 1
17 23 1 1 1 BMET001197 C13 C 13 179.0958 1 bmse001197 1
18 24 1 1 1 BMET001197 H43 H 1 3.3827 1 bmse001197 1
19 25 1 1 1 BMET001197 H42 H 1 3.3827 1 bmse001197 1
20 26 1 1 1 BMET001197 H36 H 1 5.1932 1 bmse001197 1
21 27 1 1 1 BMET001197 H37 H 1 5.1932 1 bmse001197 1
22 28 1 1 1 BMET001197 H40 H 1 5.255 1 bmse001197 1
23 29 1 1 1 BMET001197 H41 H 1 2.1486 1 bmse001197 1
24 30 1 1 1 BMET001197 H33 H 1 2.1486 1 bmse001197 1
25 31 1 1 1 BMET001197 H27 H 1 2.1486 1 bmse001197 1
26 32 1 1 1 BMET001197 H28 H 1 2.4359 1 bmse001197 1
27 33 1 1 1 BMET001197 H29 H 1 2.4359 1 bmse001197 1
28 34 1 1 1 BMET001197 H34 H 1 2.3064 1 bmse001197 1
29 35 1 1 1 BMET001197 H35 H 1 2.3064 1 bmse001197 1
30 36 1 1 1 BMET001197 H38 H 1 1.8087 1 bmse001197 1
31 37 1 1 1 BMET001197 H39 H 1 1.8087 1 bmse001197 1
32 38 1 1 1 BMET001197 H26 H 1 1.8087 1 bmse001197 1
33 40 1 1 1 BMET001197 H24 H 1 3.7536 1 bmse001197 1
34 41 1 1 1 BMET001197 H32 H 1 3.7536 1 bmse001197 1
35 42 1 1 1 BMET001197 H30 H 1 3.7536 1 bmse001197 1
stop_
save_