###################################
# 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 bmse001230
_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 . bmse001230 1
2 '2D 1H-1H TOCSY' 1 $sample_1 . bmse001230 1
3 '1D 13C' 1 $sample_1 . bmse001230 1
4 '1D DEPT90' 1 $sample_1 . bmse001230 1
5 '1D DEPT135' 1 $sample_1 . bmse001230 1
6 '2D 1H-13C HSQC' 1 $sample_1 . bmse001230 1
7 '2D 1H-13C HSQC SW small' 1 $sample_1 . bmse001230 1
8 '2D 1H-13C HMBC' 1 $sample_1 . bmse001230 1
9 '2D 1H-1H COSY' 1 $sample_1 . bmse001230 1
10 '2D 1H-13C HSQC-TOCSY-ADIA' 1 $sample_1 . bmse001230 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 . . bmse001230 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 BMET001230 C1 C 13 19.1403 . . 4 . . . . . . . . . bmse001230 1
2 2 1 1 1 1 BMET001230 C2 C 13 19.7778 . . 4 . . . . . . . . . bmse001230 1
3 3 1 1 1 1 BMET001230 C3 C 13 9.2534 . . 1 . . . . . . . . . bmse001230 1
4 4 1 1 1 1 BMET001230 C4 C 13 27.0316 . . 1 . . . . . . . . . bmse001230 1
5 5 1 1 1 1 BMET001230 C5 C 13 29.8916 . . 1 . . . . . . . . . bmse001230 1
6 6 1 1 1 1 BMET001230 C6 C 13 43.2936 . . 1 . . . . . . . . . bmse001230 1
7 7 1 1 1 1 BMET001230 C7 C 13 43.0116 . . 1 . . . . . . . . . bmse001230 1
8 8 1 1 1 1 BMET001230 C8 C 13 219.8218 . . 1 . . . . . . . . . bmse001230 1
9 9 1 1 1 1 BMET001230 C9 C 13 57.709 . . 1 . . . . . . . . . bmse001230 1
10 10 1 1 1 1 BMET001230 C10 C 13 46.7954 . . 1 . . . . . . . . . bmse001230 1
11 12 1 1 1 1 BMET001230 H12 H 1 0.8428 . . 4 . . . . . . . . . bmse001230 1
12 13 1 1 1 1 BMET001230 H13 H 1 0.8428 . . 4 . . . . . . . . . bmse001230 1
13 14 1 1 1 1 BMET001230 H14 H 1 0.8428 . . 4 . . . . . . . . . bmse001230 1
14 15 1 1 1 1 BMET001230 H15 H 1 0.9566 . . 4 . . . . . . . . . bmse001230 1
15 16 1 1 1 1 BMET001230 H16 H 1 0.9566 . . 4 . . . . . . . . . bmse001230 1
16 17 1 1 1 1 BMET001230 H17 H 1 0.9566 . . 4 . . . . . . . . . bmse001230 1
17 18 1 1 1 1 BMET001230 H18 H 1 0.9172 . . 1 . . . . . . . . . bmse001230 1
18 19 1 1 1 1 BMET001230 H19 H 1 0.9172 . . 1 . . . . . . . . . bmse001230 1
19 20 1 1 1 1 BMET001230 H20 H 1 0.9172 . . 1 . . . . . . . . . bmse001230 1
20 21 1 1 1 1 BMET001230 H21 H 1 1.3419 . . 2 . . . . . . . . . bmse001230 1
21 22 1 1 1 1 BMET001230 H22 H 1 1.9506 . . 2 . . . . . . . . . bmse001230 1
22 23 1 1 1 1 BMET001230 H23 H 1 1.4067 . . 2 . . . . . . . . . bmse001230 1
23 24 1 1 1 1 BMET001230 H24 H 1 1.6726 . . 2 . . . . . . . . . bmse001230 1
24 25 1 1 1 1 BMET001230 H25 H 1 1.8511 . . 2 . . . . . . . . . bmse001230 1
25 26 1 1 1 1 BMET001230 H26 H 1 2.3528 . . 2 . . . . . . . . . bmse001230 1
26 27 1 1 1 1 BMET001230 H27 H 1 2.0911 . . 1 . . . . . . . . . bmse001230 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 1 bmse001230 1
1 2 bmse001230 1
2 11 bmse001230 1
2 12 bmse001230 1
2 13 bmse001230 1
2 14 bmse001230 1
2 15 bmse001230 1
2 16 bmse001230 1
3 20 bmse001230 1
3 21 bmse001230 1
4 22 bmse001230 1
4 23 bmse001230 1
5 24 bmse001230 1
5 25 bmse001230 1
stop_
save_