###################################
# 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 bmse001290
_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 . bmse001290 1
2 '2D 1H-1H TOCSY' 1 $sample_1 . bmse001290 1
3 '1D 13C' 1 $sample_1 . bmse001290 1
4 '1D DEPT90' 1 $sample_1 . bmse001290 1
5 '1D DEPT135' 1 $sample_1 . bmse001290 1
6 '2D 1H-13C HSQC' 1 $sample_1 . bmse001290 1
7 '2D 1H-13C HSQC SW small' 1 $sample_1 . bmse001290 1
8 '2D 1H-13C HMBC' 1 $sample_1 . bmse001290 1
9 '2D 1H-1H COSY' 1 $sample_1 . bmse001290 1
10 '2D 1H-13C HSQC-TOCSY-ADIA' 1 $sample_1 . bmse001290 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 . . bmse001290 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 BMET001290 C1 C 13 55.5088 . . 1 . . . . . . . . . bmse001290 1
2 2 1 1 1 1 BMET001290 C2 C 13 109.7366 . . 1 . . . . . . . . . bmse001290 1
3 3 1 1 1 1 BMET001290 C3 C 13 106.3691 . . 1 . . . . . . . . . bmse001290 1
4 4 1 1 1 1 BMET001290 C4 C 13 132.2076 . . 1 . . . . . . . . . bmse001290 1
5 5 1 1 1 1 BMET001290 C5 C 13 124.7631 . . 1 . . . . . . . . . bmse001290 1
6 6 1 1 1 1 BMET001290 C6 C 13 103.652 . . 1 . . . . . . . . . bmse001290 1
7 7 1 1 1 1 BMET001290 C7 C 13 96.8933 . . 1 . . . . . . . . . bmse001290 1
8 8 1 1 1 1 BMET001290 C8 C 13 66.5226 . . 1 . . . . . . . . . bmse001290 1
9 9 1 1 1 1 BMET001290 C9 C 13 156.9483 . . 1 . . . . . . . . . bmse001290 1
10 10 1 1 1 1 BMET001290 C10 C 13 161.0856 . . 1 . . . . . . . . . bmse001290 1
11 11 1 1 1 1 BMET001290 C11 C 13 119.0807 . . 1 . . . . . . . . . bmse001290 1
12 12 1 1 1 1 BMET001290 C12 C 13 112.6355 . . 1 . . . . . . . . . bmse001290 1
13 13 1 1 1 1 BMET001290 C13 C 13 39.4379 . . 1 . . . . . . . . . bmse001290 1
14 14 1 1 1 1 BMET001290 C14 C 13 156.6425 . . 1 . . . . . . . . . bmse001290 1
15 15 1 1 1 1 BMET001290 C15 C 13 160.6279 . . 1 . . . . . . . . . bmse001290 1
16 16 1 1 1 1 BMET001290 C16 C 13 78.5059 . . 1 . . . . . . . . . bmse001290 1
17 22 1 1 1 1 BMET001290 H22 H 1 3.7771 . . 1 . . . . . . . . . bmse001290 1
18 23 1 1 1 1 BMET001290 H23 H 1 3.7771 . . 1 . . . . . . . . . bmse001290 1
19 24 1 1 1 1 BMET001290 H24 H 1 3.7771 . . 1 . . . . . . . . . bmse001290 1
20 25 1 1 1 1 BMET001290 H25 H 1 6.4579 . . 1 . . . . . . . . . bmse001290 1
21 26 1 1 1 1 BMET001290 H26 H 1 7.3856 . . 1 . . . . . . . . . bmse001290 1
22 27 1 1 1 1 BMET001290 H27 H 1 7.1292 . . 1 . . . . . . . . . bmse001290 1
23 28 1 1 1 1 BMET001290 H28 H 1 6.4221 . . 1 . . . . . . . . . bmse001290 1
24 29 1 1 1 1 BMET001290 H29 H 1 6.454 . . 1 . . . . . . . . . bmse001290 1
25 30 1 1 1 1 BMET001290 H30 H 1 3.6215 . . 2 . . . . . . . . . bmse001290 1
26 31 1 1 1 1 BMET001290 H31 H 1 4.2439 . . 2 . . . . . . . . . bmse001290 1
27 32 1 1 1 1 BMET001290 H32 H 1 3.5451 . . 1 . . . . . . . . . bmse001290 1
28 33 1 1 1 1 BMET001290 H33 H 1 5.4952 . . 1 . . . . . . . . . bmse001290 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 25 bmse001290 1
1 26 bmse001290 1
stop_
save_