###################################
# 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 bmse001110
_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 bmse001110 1
2 '2D 1H-1H TOCSY' 1 $sample_1 bmse001110 1
3 '1D 13C' 1 $sample_1 bmse001110 1
4 '1D DEPT90' 1 $sample_1 bmse001110 1
5 '1D DEPT135' 1 $sample_1 bmse001110 1
6 '2D 1H-13C HSQC' 1 $sample_1 bmse001110 1
8 '2D 1H-13C HMBC' 1 $sample_1 bmse001110 1
9 '2D 1H-1H COSY' 1 $sample_1 bmse001110 1
10 '2D 1H-13C HSQC-TOCSY-ADIA' 1 $sample_1 bmse001110 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 bmse001110 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 8 1 1 1 BMET001110 C19 C 13 55.6263 4 bmse001110 1
2 9 1 1 1 BMET001110 C26 C 13 41.9146 1 bmse001110 1
3 10 1 1 1 BMET001110 C24 C 13 32.23 4 bmse001110 1
4 11 1 1 1 BMET001110 C20 C 13 35.3123 4 bmse001110 1
5 12 1 1 1 BMET001110 C25 C 13 41.9146 1 bmse001110 1
6 13 1 1 1 BMET001110 C18 C 13 38.9977 4 bmse001110 1
7 14 1 1 1 BMET001110 C16 C 13 41.4111 4 bmse001110 1
8 15 1 1 1 BMET001110 C11 C 13 20.1689 4 bmse001110 1
9 16 1 1 1 BMET001110 C9 C 13 23.1172 4 bmse001110 1
10 17 1 1 1 BMET001110 C21 C 13 66.1653 1 bmse001110 1
11 18 1 1 1 BMET001110 C6 C 13 27.8746 4 bmse001110 1
12 19 1 1 1 BMET001110 C5 C 13 30.7559 4 bmse001110 1
13 20 1 1 1 BMET001110 C13 C 13 34.7763 4 bmse001110 1
14 21 1 1 1 BMET001110 C10 C 13 35.4463 4 bmse001110 1
15 22 1 1 1 BMET001110 C3 C 13 11.6591 1 bmse001110 1
16 23 1 1 1 BMET001110 C15 C 13 39.4667 4 bmse001110 1
17 24 1 1 1 BMET001110 C12 C 13 50.0525 4 bmse001110 1
18 25 1 1 1 BMET001110 C2 C 13 22.7151 1 bmse001110 1
19 26 1 1 1 BMET001110 C8 C 13 39.6677 4 bmse001110 1
20 27 1 1 1 BMET001110 C17 C 13 70.3116 1 bmse001110 1
21 28 1 1 1 BMET001110 C4 C 13 31.694 1 bmse001110 1
22 29 1 1 1 BMET001110 C1 C 13 18.2927 1 bmse001110 1
23 30 1 1 1 BMET001110 C7 C 13 32.4311 1 bmse001110 1
24 31 1 1 1 BMET001110 C22 C 13 171.6523 4 bmse001110 1
25 32 1 1 1 BMET001110 C14 C 13 43.9923 1 bmse001110 1
26 33 1 1 1 BMET001110 C23 C 13 171.9951 4 bmse001110 1
27 34 1 1 1 BMET001110 H74 H 1 0.866 4 bmse001110 1
28 35 1 1 1 BMET001110 H73 H 1 1.0653 4 bmse001110 1
29 36 1 1 1 BMET001110 H72 H 1 1.2375 4 bmse001110 1
30 37 1 1 1 BMET001110 H68 H 1 1.3427 4 bmse001110 1
31 38 1 1 1 BMET001110 H71 H 1 1.3935 4 bmse001110 1
32 39 1 1 1 BMET001110 H69 H 1 0.973 4 bmse001110 1
33 40 1 1 1 BMET001110 H67 H 1 1.1043 4 bmse001110 1
34 41 1 1 1 BMET001110 H65 H 1 1.1627 4 bmse001110 1
35 42 1 1 1 BMET001110 H56 H 1 1.1676 4 bmse001110 1
36 43 1 1 1 BMET001110 H57 H 1 3.6112 1 bmse001110 1
37 44 1 1 1 BMET001110 H52 H 1 1.2162 4 bmse001110 1
38 45 1 1 1 BMET001110 H53 H 1 1.3184 4 bmse001110 1
39 46 1 1 1 BMET001110 H70 H 1 1.3719 4 bmse001110 1
40 47 1 1 1 BMET001110 H46 H 1 1.3816 4 bmse001110 1
41 48 1 1 1 BMET001110 H47 H 1 1.4643 4 bmse001110 1
42 49 1 1 1 BMET001110 H44 H 1 1.4692 4 bmse001110 1
43 50 1 1 1 BMET001110 H45 H 1 1.6589 4 bmse001110 1
44 51 1 1 1 BMET001110 H60 H 1 1.6881 4 bmse001110 1
45 52 1 1 1 BMET001110 H61 H 1 0.5984 1 bmse001110 1
46 53 1 1 1 BMET001110 H54 H 1 0.5984 1 bmse001110 1
47 54 1 1 1 BMET001110 H55 H 1 0.5984 1 bmse001110 1
48 55 1 1 1 BMET001110 H40 H 1 1.7562 4 bmse001110 1
49 56 1 1 1 BMET001110 H41 H 1 1.7854 4 bmse001110 1
50 57 1 1 1 BMET001110 H39 H 1 1.8 4 bmse001110 1
51 58 1 1 1 BMET001110 H64 H 1 0.827 1 bmse001110 1
52 59 1 1 1 BMET001110 H58 H 1 0.827 1 bmse001110 1
53 60 1 1 1 BMET001110 H59 H 1 0.827 1 bmse001110 1
54 61 1 1 1 BMET001110 H38 H 1 1.9168 4 bmse001110 1
55 62 1 1 1 BMET001110 H37 H 1 2.1941 4 bmse001110 1
56 63 1 1 1 BMET001110 H36 H 1 3.1758 1 bmse001110 1
57 64 1 1 1 BMET001110 H50 H 1 1.1579 2 bmse001110 1
58 65 1 1 1 BMET001110 H51 H 1 1.6589 2 bmse001110 1
59 67 1 1 1 BMET001110 H42 H 1 0.8854 1 bmse001110 1
60 68 1 1 1 BMET001110 H43 H 1 0.8854 1 bmse001110 1
61 69 1 1 1 BMET001110 H34 H 1 0.8854 1 bmse001110 1
62 71 1 1 1 BMET001110 H35 H 1 2.0092 2 bmse001110 1
63 72 1 1 1 BMET001110 H48 H 1 2.1406 2 bmse001110 1
64 74 1 1 1 BMET001110 H62 H 1 3.3466 1 bmse001110 1
65 75 1 1 1 BMET001110 H63 H 1 3.3466 1 bmse001110 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 bmse001110 1
1 3 bmse001110 1
1 4 bmse001110 1
1 6 bmse001110 1
1 7 bmse001110 1
1 17 bmse001110 1
2 8 bmse001110 1
2 9 bmse001110 1
2 11 bmse001110 1
2 12 bmse001110 1
2 13 bmse001110 1
2 14 bmse001110 1
2 16 bmse001110 1
2 19 bmse001110 1
3 24 bmse001110 1
3 26 bmse001110 1
4 27 bmse001110 1
4 28 bmse001110 1
4 29 bmse001110 1
4 30 bmse001110 1
4 31 bmse001110 1
4 48 bmse001110 1
5 32 bmse001110 1
5 33 bmse001110 1
5 34 bmse001110 1
5 35 bmse001110 1
5 37 bmse001110 1
5 38 bmse001110 1
5 39 bmse001110 1
5 40 bmse001110 1
5 41 bmse001110 1
5 42 bmse001110 1
5 43 bmse001110 1
5 44 bmse001110 1
5 49 bmse001110 1
5 50 bmse001110 1
5 54 bmse001110 1
5 55 bmse001110 1
stop_
save_