###################################
# 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 bmse001342
_Assigned_chem_shift_list.ID 1
_Assigned_chem_shift_list.Name .
_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_reference_TMS
_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 . bmse001342 1
2 '2D 1H-1H TOCSY' 1 $sample_1 . bmse001342 1
3 '1D 13C' 1 $sample_1 . bmse001342 1
4 '1D DEPT90' 1 $sample_1 . bmse001342 1
5 '1D DEPT135' 1 $sample_1 . bmse001342 1
6 '2D 1H-13C HSQC' 1 $sample_1 . bmse001342 1
7 '2D 1H-13C HSQC SW small' 1 $sample_1 . bmse001342 1
8 '2D 1H-13C HMBC' 1 $sample_1 . bmse001342 1
9 '2D 1H-1H COSY' 1 $sample_1 . bmse001342 1
10 '2D 1H-13C HSQC-TOCSY-ADIA' 1 $sample_1 . bmse001342 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 . . bmse001342 1
stop_
loop_
_Atom_chem_shift.ID
_Atom_chem_shift.Assembly_atom_ID
_Atom_chem_shift.Entity_assembly_ID
_Atom_chem_shift.Entity_assembly_asym_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 1 1 . 1 1 1 BMET001342 C1 C 13 16.7617 . . 1 . . 1 . . . . . . bmse001342 1
2 2 1 . 1 1 1 BMET001342 C2 C 13 24.2067 . . 1 . . 2 . . . . . . bmse001342 1
3 3 1 . 1 1 1 BMET001342 C3 C 13 56.6419 . . 1 . . 3 . . . . . . bmse001342 1
4 4 1 . 1 1 1 BMET001342 C4 C 13 136.3258 . . 1 . . 4 . . . . . . bmse001342 1
5 5 1 . 1 1 1 BMET001342 C5 C 13 119.7653 . . 1 . . 5 . . . . . . bmse001342 1
6 6 1 . 1 1 1 BMET001342 C6 C 13 119.0378 . . 1 . . 6 . . . . . . bmse001342 1
7 7 1 . 1 1 1 BMET001342 C7 C 13 28.247 . . 1 . . 7 . . . . . . bmse001342 1
8 8 1 . 1 1 1 BMET001342 C8 C 13 31.5256 . . 1 . . 8 . . . . . . bmse001342 1
9 9 1 . 1 1 1 BMET001342 C9 C 13 35.9225 . . 1 . . 9 . . . . . . bmse001342 1
10 10 1 . 1 1 1 BMET001342 C10 C 13 66.1543 . . 1 . . 10 . . . . . . bmse001342 1
11 11 1 . 1 1 1 BMET001342 C11 C 13 211.9527 . . 1 . . 11 . . . . . . bmse001342 1
12 12 1 . 1 1 1 BMET001342 C12 C 13 134.7431 . . 1 . . 12 . . . . . . bmse001342 1
13 13 1 . 1 1 1 BMET001342 C13 C 13 134.5874 . . 1 . . 13 . . . . . . bmse001342 1
14 14 1 . 1 1 1 BMET001342 C14 C 13 46.5768 . . 1 . . 14 . . . . . . bmse001342 1
15 15 1 . 1 1 1 BMET001342 C15 C 13 160.8251 . . 1 . . 15 . . . . . . bmse001342 1
16 16 1 . 1 1 1 BMET001342 C16 C 13 70.0581 . . 1 . . 16 . . . . . . bmse001342 1
17 17 1 . 1 1 1 BMET001342 C17 C 13 66.1237 . . 1 . . 17 . . . . . . bmse001342 1
18 18 1 . 1 1 1 BMET001342 C18 C 13 119.9636 . . 1 . . 18 . . . . . . bmse001342 1
19 19 1 . 1 1 1 BMET001342 C19 C 13 135.3779 . . 1 . . 19 . . . . . . bmse001342 1
20 20 1 . 1 1 1 BMET001342 C20 C 13 110.6619 . . 1 . . 20 . . . . . . bmse001342 1
21 21 1 . 1 1 1 BMET001342 C21 C 13 110.717 . . 1 . . 21 . . . . . . bmse001342 1
22 22 1 . 1 1 1 BMET001342 C22 C 13 99.223 . . 1 . . 22 . . . . . . bmse001342 1
23 23 1 . 1 1 1 BMET001342 C23 C 13 186.5007 . . 4 1 . 23 . . . . . . bmse001342 1
24 24 1 . 1 1 1 BMET001342 C24 C 13 154.4862 . . 1 . . 24 . . . . . . bmse001342 1
25 25 1 . 1 1 1 BMET001342 C25 C 13 186.5799 . . 4 1 . 23 . . . . . . bmse001342 1
26 26 1 . 1 1 1 BMET001342 C26 C 13 156.091 . . 1 . . 25 . . . . . . bmse001342 1
27 27 1 . 1 1 1 BMET001342 C27 C 13 75.0011 . . 1 . . 26 . . . . . . bmse001342 1
28 39 1 . 1 1 1 BMET001342 H39 H 1 1.1685 . . 1 . . 27 . . . . . . bmse001342 1
29 40 1 . 1 1 1 BMET001342 H40 H 1 1.1685 . . 1 . . 28 . . . . . . bmse001342 1
30 41 1 . 1 1 1 BMET001342 H41 H 1 1.1685 . . 1 . . 29 . . . . . . bmse001342 1
31 42 1 . 1 1 1 BMET001342 H42 H 1 2.2812 . . 1 . . 30 . . . . . . bmse001342 1
32 43 1 . 1 1 1 BMET001342 H43 H 1 2.2812 . . 1 . . 31 . . . . . . bmse001342 1
33 44 1 . 1 1 1 BMET001342 H44 H 1 2.2812 . . 1 . . 32 . . . . . . bmse001342 1
34 45 1 . 1 1 1 BMET001342 H45 H 1 3.9886 . . 1 . . 33 . . . . . . bmse001342 1
35 46 1 . 1 1 1 BMET001342 H46 H 1 3.9886 . . 1 . . 34 . . . . . . bmse001342 1
36 47 1 . 1 1 1 BMET001342 H47 H 1 3.9886 . . 1 . . 35 . . . . . . bmse001342 1
37 48 1 . 1 1 1 BMET001342 H48 H 1 7.9053 . . 1 . . 36 . . . . . . bmse001342 1
38 49 1 . 1 1 1 BMET001342 H49 H 1 7.6567 . . 1 . . 37 . . . . . . bmse001342 1
39 50 1 . 1 1 1 BMET001342 H50 H 1 7.8969 . . 1 . . 38 . . . . . . bmse001342 1
40 51 1 . 1 1 1 BMET001342 H51 H 1 1.6919 . . 4 2 . 39 . . . . . . bmse001342 1
41 52 1 . 1 1 1 BMET001342 H52 H 1 1.8798 . . 4 2 . 39 . . . . . . bmse001342 1
42 53 1 . 1 1 1 BMET001342 H53 H 1 2.9112 . . 1 . . 40 . . . . . . bmse001342 1
43 54 1 . 1 1 1 BMET001342 H54 H 1 2.9112 . . 1 . . 41 . . . . . . bmse001342 1
44 55 1 . 1 1 1 BMET001342 H55 H 1 2.1644 . . 4 3 . 42 . . . . . . bmse001342 1
45 56 1 . 1 1 1 BMET001342 H56 H 1 2.1034 . . 4 3 . 42 . . . . . . bmse001342 1
46 57 1 . 1 1 1 BMET001342 H57 H 1 4.2092 . . 1 . . 43 . . . . . . bmse001342 1
47 58 1 . 1 1 1 BMET001342 H58 H 1 3.3532 . . 1 . . 44 . . . . . . bmse001342 1
48 59 1 . 1 1 1 BMET001342 H59 H 1 4.9266 . . 1 . . 45 . . . . . . bmse001342 1
49 60 1 . 1 1 1 BMET001342 H60 H 1 3.5988 . . 1 . . 46 . . . . . . bmse001342 1
50 61 1 . 1 1 1 BMET001342 H61 H 1 5.2928 . . 1 . . 47 . . . . . . bmse001342 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 23 bmse001342 1
1 25 bmse001342 1
2 40 bmse001342 1
2 41 bmse001342 1
3 44 bmse001342 1
3 45 bmse001342 1
stop_
save_