###################################
# 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 bmse001143
_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 bmse001143 1
2 '2D 1H-1H TOCSY' 1 $sample_1 bmse001143 1
3 '1D 13C' 1 $sample_1 bmse001143 1
4 '1D DEPT90' 1 $sample_1 bmse001143 1
5 '1D DEPT135' 1 $sample_1 bmse001143 1
6 '2D 1H-13C HSQC' 1 $sample_1 bmse001143 1
8 '2D 1H-13C HMBC' 1 $sample_1 bmse001143 1
9 '2D 1H-1H COSY' 1 $sample_1 bmse001143 1
10 '2D 1H-13C HSQC-TOCSY-ADIA' 1 $sample_1 bmse001143 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 bmse001143 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 20 1 1 1 BMET001143 C15 C 13 69.6981 4 bmse001143 1
2 21 1 1 1 BMET001143 C18 C 13 73.8096 4 bmse001143 1
3 22 1 1 1 BMET001143 C21 C 13 75.5556 4 bmse001143 1
4 23 1 1 1 BMET001143 C23 C 13 76.1188 4 bmse001143 1
5 24 1 1 1 BMET001143 C22 C 13 68.0085 4 bmse001143 1
6 25 1 1 1 BMET001143 C26 C 13 70.0924 4 bmse001143 1
7 26 1 1 1 BMET001143 C20 C 13 70.3458 4 bmse001143 1
8 27 1 1 1 BMET001143 C17 C 13 71.6131 4 bmse001143 1
9 28 1 1 1 BMET001143 C27 C 13 100.9332 4 bmse001143 1
10 29 1 1 1 BMET001143 C7 C 13 66.8591 1 bmse001143 1
11 30 1 1 1 BMET001143 C8 C 13 100.4944 4 bmse001143 1
12 31 1 1 1 BMET001143 C1 C 13 17.581 1 bmse001143 1
13 32 1 1 1 BMET001143 C25 C 13 133.1496 1 bmse001143 1
14 33 1 1 1 BMET001143 C24 C 13 156.4884 1 bmse001143 1
15 34 1 1 1 BMET001143 C19 C 13 177.2354 1 bmse001143 1
16 35 1 1 1 BMET001143 C16 C 13 103.8324 1 bmse001143 1
17 36 1 1 1 BMET001143 C9 C 13 121.0315 1 bmse001143 1
18 37 1 1 1 BMET001143 C14 C 13 156.2838 1 bmse001143 1
19 38 1 1 1 BMET001143 C13 C 13 161.088 4 bmse001143 1
20 39 1 1 1 BMET001143 C6 C 13 93.3697 4 bmse001143 1
21 40 1 1 1 BMET001143 C4 C 13 116.0067 4 bmse001143 1
22 41 1 1 1 BMET001143 C2 C 13 121.2318 4 bmse001143 1
23 42 1 1 1 BMET001143 C5 C 13 98.4035 4 bmse001143 1
24 43 1 1 1 BMET001143 C10 C 13 163.9265 4 bmse001143 1
25 44 1 1 1 BMET001143 C12 C 13 144.6157 4 bmse001143 1
26 45 1 1 1 BMET001143 C3 C 13 115.0645 1 bmse001143 1
27 46 1 1 1 BMET001143 C11 C 13 148.2804 4 bmse001143 1
28 47 1 1 1 BMET001143 H69 H 1 3.0634 4 bmse001143 1
29 48 1 1 1 BMET001143 H71 H 1 3.2268 4 bmse001143 1
30 49 1 1 1 BMET001143 H73 H 1 3.2312 4 bmse001143 1
31 50 1 1 1 BMET001143 H72 H 1 3.2621 4 bmse001143 1
32 51 1 1 1 BMET001143 H70 H 1 3.0855 4 bmse001143 1
33 52 1 1 1 BMET001143 H68 H 1 3.2775 4 bmse001143 1
34 53 1 1 1 BMET001143 H67 H 1 3.2886 4 bmse001143 1
35 54 1 1 1 BMET001143 H64 H 1 3.3967 4 bmse001143 1
36 55 1 1 1 BMET001143 H66 H 1 5.3568 4 bmse001143 1
37 56 1 1 1 BMET001143 H65 H 1 3.293 4 bmse001143 1
38 57 1 1 1 BMET001143 H75 H 1 3.7145 4 bmse001143 1
39 58 1 1 1 BMET001143 H76 H 1 4.3875 4 bmse001143 1
40 59 1 1 1 BMET001143 H78 H 1 0.9974 1 bmse001143 1
41 60 1 1 1 BMET001143 H79 H 1 0.9974 1 bmse001143 1
42 61 1 1 1 BMET001143 H81 H 1 0.9974 1 bmse001143 1
43 68 1 1 1 BMET001143 H62 H 1 6.2016 4 bmse001143 1
44 69 1 1 1 BMET001143 H58 H 1 7.5379 4 bmse001143 1
45 70 1 1 1 BMET001143 H56 H 1 7.5492 4 bmse001143 1
46 71 1 1 1 BMET001143 H63 H 1 6.3924 4 bmse001143 1
47 72 1 1 1 BMET001143 H52 H 1 6.8483 1 bmse001143 1
stop_
loop_
_Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID
_Ambiguous_atom_chem_shift.Atom_chem_shift_ID
_Ambiguous_atom_chem_shift.Entry_ID
_Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID
1 1 bmse001143 1
1 2 bmse001143 1
1 3 bmse001143 1
1 4 bmse001143 1
1 9 bmse001143 1
2 5 bmse001143 1
2 6 bmse001143 1
2 7 bmse001143 1
2 8 bmse001143 1
2 11 bmse001143 1
3 19 bmse001143 1
3 24 bmse001143 1
4 20 bmse001143 1
4 23 bmse001143 1
5 21 bmse001143 1
5 22 bmse001143 1
6 25 bmse001143 1
6 27 bmse001143 1
7 28 bmse001143 1
7 29 bmse001143 1
7 30 bmse001143 1
7 31 bmse001143 1
7 36 bmse001143 1
8 32 bmse001143 1
8 33 bmse001143 1
8 34 bmse001143 1
8 35 bmse001143 1
8 39 bmse001143 1
9 37 bmse001143 1
9 38 bmse001143 1
9 43 bmse001143 1
9 46 bmse001143 1
10 44 bmse001143 1
10 45 bmse001143 1
stop_
save_