###################################
# 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 bmse001286
_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 . bmse001286 1
2 '2D 1H-1H TOCSY' 1 $sample_1 . bmse001286 1
3 '1D 13C' 1 $sample_1 . bmse001286 1
4 '1D DEPT90' 1 $sample_1 . bmse001286 1
5 '1D DEPT135' 1 $sample_1 . bmse001286 1
6 '2D 1H-13C HSQC' 1 $sample_1 . bmse001286 1
7 '2D 1H-13C HSQC SW small' 1 $sample_1 . bmse001286 1
8 '2D 1H-13C HMBC' 1 $sample_1 . bmse001286 1
9 '2D 1H-1H COSY' 1 $sample_1 . bmse001286 1
10 '2D 1H-13C HSQC-TOCSY-ADIA' 1 $sample_1 . bmse001286 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 . . bmse001286 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 BMET001286 C1 C 13 8.275 . . 1 . . . . . . . . . bmse001286 1
2 2 1 1 1 1 BMET001286 C2 C 13 21.4112 . . 4 . . . . . . . . . bmse001286 1
3 3 1 1 1 1 BMET001286 C3 C 13 33.0905 . . 4 . . . . . . . . . bmse001286 1
4 4 1 1 1 1 BMET001286 C4 C 13 16.247 . . 1 . . . . . . . . . bmse001286 1
5 5 1 1 1 1 BMET001286 C5 C 13 18.5108 . . 4 . . . . . . . . . bmse001286 1
6 6 1 1 1 1 BMET001286 C6 C 13 21.5717 . . 1 . . . . . . . . . bmse001286 1
7 7 1 1 1 1 BMET001286 C7 C 13 110.6926 . . 1 . . . . . . . . . bmse001286 1
8 8 1 1 1 1 BMET001286 C8 C 13 31.8938 . . 4 . . . . . . . . . bmse001286 1
9 9 1 1 1 1 BMET001286 C9 C 13 41.3045 . . 4 . . . . . . . . . bmse001286 1
10 10 1 1 1 1 BMET001286 C10 C 13 34.7197 . . 1 . . . . . . . . . bmse001286 1
11 11 1 1 1 1 BMET001286 C11 C 13 143.0881 . . 1 . . . . . . . . . bmse001286 1
12 12 1 1 1 1 BMET001286 C12 C 13 39.2724 . . 1 . . . . . . . . . bmse001286 1
13 13 1 1 1 1 BMET001286 C13 C 13 138.588 . . 1 . . . . . . . . . bmse001286 1
14 14 1 1 1 1 BMET001286 C14 C 13 50.9307 . . 1 . . . . . . . . . bmse001286 1
15 15 1 1 1 1 BMET001286 C15 C 13 124.8236 . . 1 . . . . . . . . . bmse001286 1
16 16 1 1 1 1 BMET001286 C16 C 13 212.0106 . . 1 . . . . . . . . . bmse001286 1
17 17 1 1 1 1 BMET001286 C17 C 13 46.4833 . . 1 . . . . . . . . . bmse001286 1
18 18 1 1 1 1 BMET001286 C18 C 13 33.6182 . . 1 . . . . . . . . . bmse001286 1
19 19 1 1 1 1 BMET001286 C19 C 13 43.2776 . . 1 . . . . . . . . . bmse001286 1
20 20 1 1 1 1 BMET001286 C20 C 13 81.8099 . . 1 . . . . . . . . . bmse001286 1
21 24 1 1 1 1 BMET001286 H24 H 1 1.1168 . . 1 . . . . . . . . . bmse001286 1
22 25 1 1 1 1 BMET001286 H25 H 1 1.1168 . . 1 . . . . . . . . . bmse001286 1
23 26 1 1 1 1 BMET001286 H26 H 1 1.1168 . . 1 . . . . . . . . . bmse001286 1
24 27 1 1 1 1 BMET001286 H27 H 1 0.8809 . . 4 . . . . . . . . . bmse001286 1
25 28 1 1 1 1 BMET001286 H28 H 1 0.8809 . . 4 . . . . . . . . . bmse001286 1
26 29 1 1 1 1 BMET001286 H29 H 1 0.8809 . . 4 . . . . . . . . . bmse001286 1
27 30 1 1 1 1 BMET001286 H30 H 1 0.8995 . . 4 . . . . . . . . . bmse001286 1
28 31 1 1 1 1 BMET001286 H31 H 1 0.8995 . . 4 . . . . . . . . . bmse001286 1
29 32 1 1 1 1 BMET001286 H32 H 1 0.8995 . . 4 . . . . . . . . . bmse001286 1
30 33 1 1 1 1 BMET001286 H33 H 1 1.1862 . . 1 . . . . . . . . . bmse001286 1
31 34 1 1 1 1 BMET001286 H34 H 1 1.1862 . . 1 . . . . . . . . . bmse001286 1
32 35 1 1 1 1 BMET001286 H35 H 1 1.1862 . . 1 . . . . . . . . . bmse001286 1
33 36 1 1 1 1 BMET001286 H36 H 1 1.2028 . . 4 . . . . . . . . . bmse001286 1
34 37 1 1 1 1 BMET001286 H37 H 1 1.4434 . . 4 . . . . . . . . . bmse001286 1
35 38 1 1 1 1 BMET001286 H38 H 1 2.4448 . . 4 . . . . . . . . . bmse001286 1
36 39 1 1 1 1 BMET001286 H39 H 1 2.5354 . . 4 . . . . . . . . . bmse001286 1
37 40 1 1 1 1 BMET001286 H40 H 1 6.2696 . . 1 . . . . . . . . . bmse001286 1
38 41 1 1 1 1 BMET001286 H41 H 1 1.4722 . . 4 . . . . . . . . . bmse001286 1
39 42 1 1 1 1 BMET001286 H42 H 1 1.5635 . . 4 . . . . . . . . . bmse001286 1
40 43 1 1 1 1 BMET001286 H43 H 1 1.5891 . . 4 . . . . . . . . . bmse001286 1
41 44 1 1 1 1 BMET001286 H44 H 1 1.6601 . . 4 . . . . . . . . . bmse001286 1
42 45 1 1 1 1 BMET001286 H45 H 1 1.872 . . 2 . . . . . . . . . bmse001286 1
43 46 1 1 1 1 BMET001286 H46 H 1 1.9686 . . 2 . . . . . . . . . bmse001286 1
44 47 1 1 1 1 BMET001286 H47 H 1 7.364 . . 1 . . . . . . . . . bmse001286 1
45 48 1 1 1 1 BMET001286 H48 H 1 2.3023 . . 2 . . . . . . . . . bmse001286 1
46 49 1 1 1 1 BMET001286 H49 H 1 2.4182 . . 2 . . . . . . . . . bmse001286 1
47 50 1 1 1 1 BMET001286 H50 H 1 7.229 . . 1 . . . . . . . . . bmse001286 1
48 51 1 1 1 1 BMET001286 H51 H 1 2.7382 . . 1 . . . . . . . . . bmse001286 1
49 52 1 1 1 1 BMET001286 H52 H 1 2.0278 . . 1 . . . . . . . . . bmse001286 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 2 bmse001286 1
1 3 bmse001286 1
2 5 bmse001286 1
2 8 bmse001286 1
2 9 bmse001286 1
3 24 bmse001286 1
3 25 bmse001286 1
3 26 bmse001286 1
3 27 bmse001286 1
3 28 bmse001286 1
3 29 bmse001286 1
4 33 bmse001286 1
4 34 bmse001286 1
4 38 bmse001286 1
4 39 bmse001286 1
4 40 bmse001286 1
4 41 bmse001286 1
5 35 bmse001286 1
5 36 bmse001286 1
6 42 bmse001286 1
6 43 bmse001286 1
7 45 bmse001286 1
7 46 bmse001286 1
stop_
save_