###################################
# 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 bmse001305
_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_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 . bmse001305 1
2 '2D 1H-1H TOCSY' 1 $sample_1 . bmse001305 1
3 '1D 13C' 1 $sample_1 . bmse001305 1
4 '1D DEPT90' 1 $sample_1 . bmse001305 1
5 '1D DEPT135' 1 $sample_1 . bmse001305 1
6 '2D 1H-13C HSQC' 1 $sample_1 . bmse001305 1
7 '2D 1H-13C HSQC SW small' 1 $sample_1 . bmse001305 1
8 '2D 1H-13C HMBC' 1 $sample_1 . bmse001305 1
9 '2D 1H-1H COSY' 1 $sample_1 . bmse001305 1
10 '2D 1H-13C HSQC-TOCSY-ADIA' 1 $sample_1 . bmse001305 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 . . bmse001305 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 1 1 1 1 1 BMET001305 C1 C 13 14.006 . . 1 . . . . . . . . . bmse001305 1
2 2 1 1 1 1 BMET001305 C2 C 13 14.006 . . 1 . . . . . . . . . bmse001305 1
3 3 1 1 1 1 BMET001305 C3 C 13 41.2121 . . 1 . . . . . . . . . bmse001305 1
4 4 1 1 1 1 BMET001305 C4 C 13 26.0914 . . 1 . . . . . . . . . bmse001305 1
5 5 1 1 1 1 BMET001305 C5 C 13 26.4631 . . 1 . . . . . . . . . bmse001305 1
6 6 1 1 1 1 BMET001305 C6 C 13 18.9568 . . 1 . . . . . . . . . bmse001305 1
7 7 1 1 1 1 BMET001305 C7 C 13 33.2805 . . 1 . . . . . . . . . bmse001305 1
8 8 1 1 1 1 BMET001305 C8 C 13 33.5812 . . 1 . . . . . . . . . bmse001305 1
9 9 1 1 1 1 BMET001305 C9 C 13 32.6331 . . 1 . . . . . . . . . bmse001305 1
10 10 1 1 1 1 BMET001305 C10 C 13 31.4463 . . 1 . . . . . . . . . bmse001305 1
11 11 1 1 1 1 BMET001305 C11 C 13 133.5817 . . 1 . . . . . . . . . bmse001305 1
12 12 1 1 1 1 BMET001305 C12 C 13 133.3105 . . 1 . . . . . . . . . bmse001305 1
13 13 1 1 1 1 BMET001305 C13 C 13 32.0158 . . 1 . . . . . . . . . bmse001305 1
14 14 1 1 1 1 BMET001305 C14 C 13 53.3794 . . 1 . . . . . . . . . bmse001305 1
15 15 1 1 1 1 BMET001305 C15 C 13 76.7889 . . 1 . . . . . . . . . bmse001305 1
16 16 1 1 1 1 BMET001305 C16 C 13 39.8665 . . 1 . . . . . . . . . bmse001305 1
17 17 1 1 1 1 BMET001305 C17 C 13 61.337 . . 1 . . . . . . . . . bmse001305 1
18 18 1 1 1 1 BMET001305 C18 C 13 41.5384 . . 1 . . . . . . . . . bmse001305 1
19 19 1 1 1 1 BMET001305 C19 C 13 45.7146 . . 1 . . . . . . . . . bmse001305 1
20 20 1 1 1 1 BMET001305 C20 C 13 42.2178 . . 1 . . . . . . . . . bmse001305 1
21 21 1 1 1 1 BMET001305 C21 C 13 49.1252 . . 1 . . . . . . . . . bmse001305 1
22 22 1 1 1 1 BMET001305 C22 C 13 178.3467 . . 1 . . . . . . . . . bmse001305 1
23 26 1 1 1 1 BMET001305 H26 H 1 1.0078 . . 1 . . . . . . . . . bmse001305 1
24 27 1 1 1 1 BMET001305 H27 H 1 1.0078 . . 1 . . . . . . . . . bmse001305 1
25 28 1 1 1 1 BMET001305 H28 H 1 1.0078 . . 1 . . . . . . . . . bmse001305 1
26 29 1 1 1 1 BMET001305 H29 H 1 1.4116 . . 1 . . . . . . . . . bmse001305 1
27 30 1 1 1 1 BMET001305 H30 H 1 1.4116 . . 1 . . . . . . . . . bmse001305 1
28 31 1 1 1 1 BMET001305 H31 H 1 1.4116 . . 1 . . . . . . . . . bmse001305 1
29 32 1 1 1 1 BMET001305 H32 H 1 2.2256 . . 1 . . . . . . . . . bmse001305 1
30 33 1 1 1 1 BMET001305 H33 H 1 2.2256 . . 1 . . . . . . . . . bmse001305 1
31 34 1 1 1 1 BMET001305 H34 H 1 2.2256 . . 1 . . . . . . . . . bmse001305 1
32 35 1 1 1 1 BMET001305 H35 H 1 1.2319 . . 2 . . . . . . . . . bmse001305 1
33 36 1 1 1 1 BMET001305 H36 H 1 1.7092 . . 2 . . . . . . . . . bmse001305 1
34 37 1 1 1 1 BMET001305 H37 H 1 1.2106 . . 2 . . . . . . . . . bmse001305 1
35 38 1 1 1 1 BMET001305 H38 H 1 1.7572 . . 2 . . . . . . . . . bmse001305 1
36 39 1 1 1 1 BMET001305 H39 H 1 1.544 . . 1 . . . . . . . . . bmse001305 1
37 40 1 1 1 1 BMET001305 H40 H 1 1.544 . . 1 . . . . . . . . . bmse001305 1
38 41 1 1 1 1 BMET001305 H41 H 1 1.4266 . . 2 . . . . . . . . . bmse001305 1
39 42 1 1 1 1 BMET001305 H42 H 1 1.7279 . . 2 . . . . . . . . . bmse001305 1
40 43 1 1 1 1 BMET001305 H43 H 1 0.9935 . . 2 . . . . . . . . . bmse001305 1
41 44 1 1 1 1 BMET001305 H44 H 1 1.694 . . 2 . . . . . . . . . bmse001305 1
42 45 1 1 1 1 BMET001305 H45 H 1 1.4186 . . 2 . . . . . . . . . bmse001305 1
43 46 1 1 1 1 BMET001305 H46 H 1 1.6719 . . 2 . . . . . . . . . bmse001305 1
44 47 1 1 1 1 BMET001305 H47 H 1 0.7466 . . 2 . . . . . . . . . bmse001305 1
45 48 1 1 1 1 BMET001305 H48 H 1 1.7572 . . 2 . . . . . . . . . bmse001305 1
46 49 1 1 1 1 BMET001305 H49 H 1 5.5755 . . 1 . . . . . . . . . bmse001305 1
47 50 1 1 1 1 BMET001305 H50 H 1 5.2581 . . 1 . . . . . . . . . bmse001305 1
48 51 1 1 1 1 BMET001305 H51 H 1 1.1653 . . 2 . . . . . . . . . bmse001305 1
49 52 1 1 1 1 BMET001305 H52 H 1 1.8745 . . 2 . . . . . . . . . bmse001305 1
50 53 1 1 1 1 BMET001305 H53 H 1 2.8361 . . 1 . . . . . . . . . bmse001305 1
51 54 1 1 1 1 BMET001305 H54 H 1 4.6394 . . 1 . . . . . . . . . bmse001305 1
52 55 1 1 1 1 BMET001305 H55 H 1 1.0164 . . 1 . . . . . . . . . bmse001305 1
53 56 1 1 1 1 BMET001305 H56 H 1 3.0234 . . 1 . . . . . . . . . bmse001305 1
54 57 1 1 1 1 BMET001305 H57 H 1 0.982 . . 1 . . . . . . . . . bmse001305 1
55 58 1 1 1 1 BMET001305 H58 H 1 2.1093 . . 1 . . . . . . . . . bmse001305 1
56 59 1 1 1 1 BMET001305 H59 H 1 2.6261 . . 1 . . . . . . . . . bmse001305 1
57 60 1 1 1 1 BMET001305 H60 H 1 2.2417 . . 1 . . . . . . . . . bmse001305 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 32 bmse001305 1
1 33 bmse001305 1
2 34 bmse001305 1
2 35 bmse001305 1
3 38 bmse001305 1
3 39 bmse001305 1
4 40 bmse001305 1
4 41 bmse001305 1
5 42 bmse001305 1
5 43 bmse001305 1
6 44 bmse001305 1
6 45 bmse001305 1
7 48 bmse001305 1
7 49 bmse001305 1
stop_
save_