###################################
# 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 bmse001210
_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
_Assigned_chem_shift_list.Chem_shift_1H_err .
_Assigned_chem_shift_list.Chem_shift_13C_err .
_Assigned_chem_shift_list.Chem_shift_15N_err .
_Assigned_chem_shift_list.Chem_shift_31P_err .
_Assigned_chem_shift_list.Chem_shift_2H_err .
_Assigned_chem_shift_list.Chem_shift_19F_err .
_Assigned_chem_shift_list.Error_derivation_method .
_Assigned_chem_shift_list.Details .
_Assigned_chem_shift_list.Text_data_format .
_Assigned_chem_shift_list.Text_data .
loop_
_Chem_shift_experiment.Experiment_ID
_Chem_shift_experiment.Experiment_name
_Chem_shift_experiment.Sample_ID
_Chem_shift_experiment.Sample_label
_Chem_shift_experiment.Sample_state
_Chem_shift_experiment.Entry_ID
_Chem_shift_experiment.Assigned_chem_shift_list_ID
1 '1D 1H' 1 $sample_1 . bmse001210 1
2 '2D 1H-1H TOCSY' 1 $sample_1 . bmse001210 1
3 '1D 13C' 1 $sample_1 . bmse001210 1
4 '1D DEPT90' 1 $sample_1 . bmse001210 1
5 '1D DEPT135' 1 $sample_1 . bmse001210 1
6 '2D 1H-13C HSQC' 1 $sample_1 . bmse001210 1
7 '2D 1H-13C HSQC SW small' 1 $sample_1 . bmse001210 1
8 '2D 1H-13C HMBC' 1 $sample_1 . bmse001210 1
9 '2D 1H-1H COSY' 1 $sample_1 . bmse001210 1
10 '2D 1H-13C HSQC-TOCSY-ADIA' 1 $sample_1 . bmse001210 1
stop_
loop_
_Chem_shift_software.Software_ID
_Chem_shift_software.Software_label
_Chem_shift_software.Method_ID
_Chem_shift_software.Method_label
_Chem_shift_software.Entry_ID
_Chem_shift_software.Assigned_chem_shift_list_ID
3 $software_topspin . . bmse001210 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.Seq_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.Val_err
_Atom_chem_shift.Assign_fig_of_merit
_Atom_chem_shift.Ambiguity_code
_Atom_chem_shift.Ambiguity_set_ID
_Atom_chem_shift.Occupancy
_Atom_chem_shift.Resonance_ID
_Atom_chem_shift.Auth_entity_assembly_ID
_Atom_chem_shift.Auth_asym_ID
_Atom_chem_shift.Auth_seq_ID
_Atom_chem_shift.Auth_comp_ID
_Atom_chem_shift.Auth_atom_ID
_Atom_chem_shift.Details
_Atom_chem_shift.Entry_ID
_Atom_chem_shift.Assigned_chem_shift_list_ID
1 6 1 1 1 1 BMET001210 C6 C 13 67.7639 . . 1 . . . . . . . . . bmse001210 1
2 7 1 1 1 1 BMET001210 C7 C 13 34.7515 . . 1 . . . . . . . . . bmse001210 1
3 8 1 1 1 1 BMET001210 C8 C 13 34.7515 . . 1 . . . . . . . . . bmse001210 1
4 9 1 1 1 1 BMET001210 C9 C 13 48.3068 . . 1 . . . . . . . . . bmse001210 1
5 10 1 1 1 1 BMET001210 C10 C 13 48.3068 . . 1 . . . . . . . . . bmse001210 1
6 11 1 1 1 1 BMET001210 C11 C 13 54.39 . . 1 . . . . . . . . . bmse001210 1
7 12 1 1 1 1 BMET001210 C12 C 13 37.992 . . 1 . . . . . . . . . bmse001210 1
8 13 1 1 1 1 BMET001210 C13 C 13 59.0075 . . 1 . . . . . . . . . bmse001210 1
9 14 1 1 1 1 BMET001210 C14 C 13 131.3038 . . 1 . . . . . . . . . bmse001210 1
10 15 1 1 1 1 BMET001210 C15 C 13 139.4454 . . 1 . . . . . . . . . bmse001210 1
11 16 1 1 1 1 BMET001210 C16 C 13 139.4454 . . 1 . . . . . . . . . bmse001210 1
12 17 1 1 1 1 BMET001210 C17 C 13 171.937 . . 1 . . . . . . . . . bmse001210 1
13 18 1 1 1 1 BMET001210 C18 C 13 126.456 . . 4 . . . . . . . . . bmse001210 1
14 19 1 1 1 1 BMET001210 C19 C 13 127.1216 . . 4 . . . . . . . . . bmse001210 1
15 20 1 1 1 1 BMET001210 C20 C 13 127.9266 . . 4 . . . . . . . . . bmse001210 1
16 21 1 1 1 1 BMET001210 C21 C 13 128.7164 . . 4 . . . . . . . . . bmse001210 1
17 22 1 1 1 1 BMET001210 C22 C 13 126.456 . . 4 . . . . . . . . . bmse001210 1
18 23 1 1 1 1 BMET001210 C23 C 13 126.456 . . 4 . . . . . . . . . bmse001210 1
19 24 1 1 1 1 BMET001210 C24 C 13 126.456 . . 4 . . . . . . . . . bmse001210 1
20 25 1 1 1 1 BMET001210 C25 C 13 126.456 . . 4 . . . . . . . . . bmse001210 1
21 26 1 1 1 1 BMET001210 C26 C 13 126.456 . . 4 . . . . . . . . . bmse001210 1
22 27 1 1 1 1 BMET001210 C27 C 13 126.456 . . 4 . . . . . . . . . bmse001210 1
23 28 1 1 1 1 BMET001210 C28 C 13 126.456 . . 4 . . . . . . . . . bmse001210 1
24 29 1 1 1 1 BMET001210 C29 C 13 126.456 . . 4 . . . . . . . . . bmse001210 1
25 30 1 1 1 1 BMET001210 C30 C 13 126.456 . . 4 . . . . . . . . . bmse001210 1
26 31 1 1 1 1 BMET001210 C31 C 13 36.5327 . . 4 . . . . . . . . . bmse001210 1
27 32 1 1 1 1 BMET001210 C32 C 13 38.4337 . . 4 . . . . . . . . . bmse001210 1
28 33 1 1 1 1 BMET001210 C33 C 13 126.456 . . 4 . . . . . . . . . bmse001210 1
29 34 1 1 1 1 BMET001210 C34 C 13 126.456 . . 4 . . . . . . . . . bmse001210 1
30 35 1 1 1 1 BMET001210 H35 H 1 1.6946 . . 4 . . . . . . . . . bmse001210 1
31 36 1 1 1 1 BMET001210 H36 H 1 2.3909 . . 4 . . . . . . . . . bmse001210 1
32 37 1 1 1 1 BMET001210 H37 H 1 1.6946 . . 4 . . . . . . . . . bmse001210 1
33 38 1 1 1 1 BMET001210 H38 H 1 1.6946 . . 4 . . . . . . . . . bmse001210 1
34 39 1 1 1 1 BMET001210 H39 H 1 3.037 . . 4 . . . . . . . . . bmse001210 1
35 40 1 1 1 1 BMET001210 H40 H 1 3.2885 . . 4 . . . . . . . . . bmse001210 1
36 41 1 1 1 1 BMET001210 H41 H 1 3.037 . . 4 . . . . . . . . . bmse001210 1
37 42 1 1 1 1 BMET001210 H42 H 1 3.037 . . 4 . . . . . . . . . bmse001210 1
38 43 1 1 1 1 BMET001210 H43 H 1 2.6772 . . 1 . . . . . . . . . bmse001210 1
39 44 1 1 1 1 BMET001210 H44 H 1 2.6772 . . 1 . . . . . . . . . bmse001210 1
40 45 1 1 1 1 BMET001210 H45 H 1 2.6889 . . 1 . . . . . . . . . bmse001210 1
41 46 1 1 1 1 BMET001210 H46 H 1 2.6889 . . 1 . . . . . . . . . bmse001210 1
42 48 1 1 1 1 BMET001210 H48 H 1 7.371 . . 4 . . . . . . . . . bmse001210 1
43 49 1 1 1 1 BMET001210 H49 H 1 7.3999 . . 4 . . . . . . . . . bmse001210 1
44 50 1 1 1 1 BMET001210 H50 H 1 7.4288 . . 4 . . . . . . . . . bmse001210 1
45 51 1 1 1 1 BMET001210 H51 H 1 7.4307 . . 4 . . . . . . . . . bmse001210 1
46 52 1 1 1 1 BMET001210 H52 H 1 7.4711 . . 4 . . . . . . . . . bmse001210 1
47 53 1 1 1 1 BMET001210 H53 H 1 7.371 . . 4 . . . . . . . . . bmse001210 1
48 54 1 1 1 1 BMET001210 H54 H 1 7.371 . . 4 . . . . . . . . . bmse001210 1
49 55 1 1 1 1 BMET001210 H55 H 1 7.371 . . 4 . . . . . . . . . bmse001210 1
50 56 1 1 1 1 BMET001210 H56 H 1 7.371 . . 4 . . . . . . . . . bmse001210 1
51 57 1 1 1 1 BMET001210 H57 H 1 7.371 . . 4 . . . . . . . . . bmse001210 1
52 58 1 1 1 1 BMET001210 H58 H 1 7.371 . . 4 . . . . . . . . . bmse001210 1
53 59 1 1 1 1 BMET001210 H59 H 1 7.371 . . 4 . . . . . . . . . bmse001210 1
54 60 1 1 1 1 BMET001210 H60 H 1 2.2439 . . 4 . . . . . . . . . bmse001210 1
55 61 1 1 1 1 BMET001210 H61 H 1 2.2439 . . 4 . . . . . . . . . bmse001210 1
56 62 1 1 1 1 BMET001210 H62 H 1 2.2439 . . 4 . . . . . . . . . bmse001210 1
57 63 1 1 1 1 BMET001210 H63 H 1 2.9287 . . 4 . . . . . . . . . bmse001210 1
58 64 1 1 1 1 BMET001210 H64 H 1 2.9287 . . 4 . . . . . . . . . bmse001210 1
59 65 1 1 1 1 BMET001210 H65 H 1 2.9287 . . 4 . . . . . . . . . bmse001210 1
60 66 1 1 1 1 BMET001210 H66 H 1 7.371 . . 4 . . . . . . . . . bmse001210 1
61 67 1 1 1 1 BMET001210 H67 H 1 7.371 . . 4 . . . . . . . . . bmse001210 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 13 bmse001210 1
1 14 bmse001210 1
1 15 bmse001210 1
1 16 bmse001210 1
1 17 bmse001210 1
1 18 bmse001210 1
1 19 bmse001210 1
1 20 bmse001210 1
1 21 bmse001210 1
1 22 bmse001210 1
1 23 bmse001210 1
1 24 bmse001210 1
1 25 bmse001210 1
1 28 bmse001210 1
1 29 bmse001210 1
2 26 bmse001210 1
2 27 bmse001210 1
3 30 bmse001210 1
3 31 bmse001210 1
3 32 bmse001210 1
3 33 bmse001210 1
4 34 bmse001210 1
4 35 bmse001210 1
4 36 bmse001210 1
4 37 bmse001210 1
5 42 bmse001210 1
5 43 bmse001210 1
5 44 bmse001210 1
5 45 bmse001210 1
5 46 bmse001210 1
5 47 bmse001210 1
5 48 bmse001210 1
5 49 bmse001210 1
5 50 bmse001210 1
5 51 bmse001210 1
5 52 bmse001210 1
5 53 bmse001210 1
5 60 bmse001210 1
5 61 bmse001210 1
6 54 bmse001210 1
6 55 bmse001210 1
6 56 bmse001210 1
6 57 bmse001210 1
6 58 bmse001210 1
6 59 bmse001210 1
stop_
save_