###################################
# 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 bmse001126
_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 bmse001126 1
2 '2D 1H-1H TOCSY' 1 $sample_1 bmse001126 1
3 '1D 13C' 1 $sample_1 bmse001126 1
4 '1D DEPT90' 1 $sample_1 bmse001126 1
5 '1D DEPT135' 1 $sample_1 bmse001126 1
6 '2D 1H-13C HSQC' 1 $sample_1 bmse001126 1
8 '2D 1H-13C HMBC' 1 $sample_1 bmse001126 1
9 '2D 1H-1H COSY' 1 $sample_1 bmse001126 1
10 '2D 1H-13C HSQC-TOCSY-ADIA' 1 $sample_1 bmse001126 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 bmse001126 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 15 1 1 1 BMET001126 C16 C 13 50.1741 1 bmse001126 1
2 16 1 1 1 BMET001126 C18 C 13 73.4658 1 bmse001126 1
3 17 1 1 1 BMET001126 C15 C 13 82.4544 1 bmse001126 1
4 18 1 1 1 BMET001126 C22 C 13 89.3544 1 bmse001126 1
5 19 1 1 1 BMET001126 C9 C 13 59.9866 1 bmse001126 1
6 20 1 1 1 BMET001126 C20 C 13 148.4 1 bmse001126 1
7 21 1 1 1 BMET001126 C21 C 13 168.2832 1 bmse001126 1
8 22 1 1 1 BMET001126 C11 C 13 139.1288 1 bmse001126 1
9 23 1 1 1 BMET001126 C14 C 13 53.6621 1 bmse001126 1
10 24 1 1 1 BMET001126 C17 C 13 151.3 1 bmse001126 1
11 25 1 1 1 BMET001126 C8 C 13 35.999 1 bmse001126 1
12 26 1 1 1 BMET001126 C19 C 13 119.328 1 bmse001126 1
13 27 1 1 1 BMET001126 C12 C 13 126.6593 1 bmse001126 1
14 28 1 1 1 BMET001126 C10 C 13 148.3014 1 bmse001126 1
15 29 1 1 1 BMET001126 C4 C 13 130.2957 1 bmse001126 1
16 30 1 1 1 BMET001126 C5 C 13 130.2957 1 bmse001126 1
17 33 1 1 1 BMET001126 C6 C 13 113.7887 1 bmse001126 1
18 34 1 1 1 BMET001126 C7 C 13 113.7887 1 bmse001126 1
19 35 1 1 1 BMET001126 C13 C 13 158.2729 1 bmse001126 1
20 36 1 1 1 BMET001126 C3 C 13 54.927 1 bmse001126 1
21 37 1 1 1 BMET001126 H65 H 1 4.4218 1 bmse001126 1
22 38 1 1 1 BMET001126 H67 H 1 4.4749 1 bmse001126 1
23 39 1 1 1 BMET001126 H63 H 1 3.9073 1 bmse001126 1
24 40 1 1 1 BMET001126 H62 H 1 6.0285 1 bmse001126 1
25 42 1 1 1 BMET001126 H59 H 1 3.3634 2 bmse001126 1
26 43 1 1 1 BMET001126 H60 H 1 3.6471 2 bmse001126 1
27 45 1 1 1 BMET001126 H57 H 1 8.6461 1 bmse001126 1
28 46 1 1 1 BMET001126 H55 H 1 4.0328 1 bmse001126 1
29 48 1 1 1 BMET001126 H50 H 1 2.9779 1 bmse001126 1
30 49 1 1 1 BMET001126 H51 H 1 2.9779 1 bmse001126 1
31 52 1 1 1 BMET001126 H48 H 1 8.3634 1 bmse001126 1
32 53 1 1 1 BMET001126 H49 H 1 7.1739 1 bmse001126 1
33 54 1 1 1 BMET001126 H52 H 1 7.1739 1 bmse001126 1
34 61 1 1 1 BMET001126 H38 H 1 6.897 1 bmse001126 1
35 62 1 1 1 BMET001126 H40 H 1 6.897 1 bmse001126 1
36 63 1 1 1 BMET001126 H46 H 1 3.7332 1 bmse001126 1
37 64 1 1 1 BMET001126 H47 H 1 3.7332 1 bmse001126 1
38 65 1 1 1 BMET001126 H41 H 1 3.7332 1 bmse001126 1
stop_
save_