###################################
# 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_assigned_chemical_shifts_1
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1
_Assigned_chem_shift_list.Entry_ID bmse010100
_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_reference_1
_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 13C' 1 $sample_1 . bmse010100 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
1 $software_1 . . bmse010100 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 C12 C 13 55.60 . . 1 . . . . . . . B . bmse010100 1
2 . . 1 1 . 1 C1 C 13 55.90 . . 1 . . . . . . . OMe . bmse010100 1
3 . . 1 1 . 1 C2 C 13 55.90 . . 1 . . . . . . . OMe . bmse010100 1
4 . . 1 1 . 1 C9 C 13 64.25 . . 1 . . . . . . . G . bmse010100 1
5 . . 1 1 . 1 C17 C 13 75.78 . . 1 . . . . . . . A . bmse010100 1
6 . . 1 1 . 1 C8 C 13 109.06 . . 1 . . . . . . . A2 . bmse010100 1
7 . . 1 1 . 1 C7 C 13 111.80 . . 1 . . . . . . . B2 . bmse010100 1
8 . . 1 1 . 1 C6 C 13 113.98 . . 1 . . . . . . . A5 . bmse010100 1
9 . . 1 1 . 1 C5 C 13 114.58 . . 1 . . . . . . . B5 . bmse010100 1
10 . . 1 1 . 1 C4 C 13 119.70 . . 1 . . . . . . . A6 . bmse010100 1
11 . . 1 1 . 1 C3 C 13 121.54 . . 1 . 1 . . . . . B6 . bmse010100 1
12 . . 1 1 . 1 C10 C 13 130.29 . . 1 . 1 . . . . . B1 . bmse010100 1
13 . . 1 1 . 1 C11 C 13 133.99 . . 1 . 1 . . . . . A1 . bmse010100 1
14 . . 1 1 . 1 C13 C 13 144.97 . . 1 . 1 . . . . . B4 . bmse010100 1
15 . . 1 1 . 1 C14 C 13 145.32 . . 1 . . . . . . . A4 . bmse010100 1
16 . . 1 1 . 1 C15 C 13 146.53 . . 1 . . . . . . . B3 . bmse010100 1
17 . . 1 1 . 1 C16 C 13 146.63 . . 1 . . . . . . . A3 . bmse010100 1
stop_
save_
###################################
# 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_assigned_chemical_shifts_2
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_2
_Assigned_chem_shift_list.Entry_ID bmse010100
_Assigned_chem_shift_list.ID 2
_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 2
_Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_2
_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
2 '1D 1H' 2 $sample_2 . bmse010100 2
3 '1D 13C' 2 $sample_2 . bmse010100 2
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
1 $software_1 . . bmse010100 2
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 C12 C 13 56.46 . . 1 . . . . . . . B . bmse010100 2
2 . . 1 1 . 1 C1 C 13 56.05 . . 4 . . . . . . . OMe . bmse010100 2
3 . . 1 1 . 1 C2 C 13 56.15 . . 4 . . . . . . . OMe . bmse010100 2
4 . . 1 1 . 1 C9 C 13 64.42 . . 1 . . . . . . . G . bmse010100 2
5 . . 1 1 . 1 C17 C 13 74.86 . . 1 . . . . . . . A . bmse010100 2
6 . . 1 1 . 1 C8 C 13 111.18 . . 1 . . . . . . . A2 . bmse010100 2
7 . . 1 1 . 1 C7 C 13 114.18 . . 1 . . . . . . . B2 . bmse010100 2
8 . . 1 1 . 1 C6 C 13 114.82 . . 1 . . . . . . . A5 . bmse010100 2
9 . . 1 1 . 1 C5 C 13 115.01 . . 1 . . . . . . . B5 . bmse010100 2
10 . . 1 1 . 1 C4 C 13 119.92 . . 1 . . . . . . . A6 . bmse010100 2
11 . . 1 1 . 1 C3 C 13 123.00 . . 1 . . . . . . . B6 . bmse010100 2
12 . . 1 1 . 1 C10 C 13 132.17 . . 1 . . . . . . . B1 . bmse010100 2
13 . . 1 1 . 1 C11 C 13 136.59 . . 1 . . . . . . . A1 . bmse010100 2
14 . . 1 1 . 1 C13 C 13 145.91 . . 1 . . . . . . . B4 . bmse010100 2
15 . . 1 1 . 1 C14 C 13 146.12 . . 1 . . . . . . . A4 . bmse010100 2
16 . . 1 1 . 1 C15 C 13 147.54 . . 1 . . . . . . . B3 . bmse010100 2
17 . . 1 1 . 1 C16 C 13 147.60 . . 1 . . . . . . . A3 . bmse010100 2
18 . . 1 1 . 1 H25 H 1 3.67 . . 4 . . . . . . . OMe . bmse010100 2
19 . . 1 1 . 1 H26 H 1 3.67 . . 4 . . . . . . . OMe . bmse010100 2
20 . . 1 1 . 1 H24 H 1 3.67 . . 4 . . . . . . . OMe . bmse010100 2
21 . . 1 1 . 1 H29 H 1 3.72 . . 4 . . . . . . . OMe . bmse010100 2
22 . . 1 1 . 1 H27 H 1 3.72 . . 4 . . . . . . . OMe . bmse010100 2
23 . . 1 1 . 1 H28 H 1 3.72 . . 4 . . . . . . . OMe . bmse010100 2
24 . . 1 1 . 1 H38 H 1 2.94 . . 1 . . . . . . . B . bmse010100 2
25 . . 1 1 . 1 H39 H 1 5.02 . . 1 . . . . . . . A . bmse010100 2
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 bmse010100 2
1 3 bmse010100 2
2 18 bmse010100 2
2 19 bmse010100 2
2 20 bmse010100 2
2 21 bmse010100 2
2 22 bmse010100 2
2 23 bmse010100 2
stop_
save_
###################################
# 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_assigned_chemical_shifts_3
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_3
_Assigned_chem_shift_list.Entry_ID bmse010100
_Assigned_chem_shift_list.ID 3
_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 3
_Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_3
_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
4 '1D 13C' 3 $sample_3 . bmse010100 3
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
1 $software_1 . . bmse010100 3
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 C12 C 13 54.69 . . 1 . . . . . . . B . bmse010100 3
2 . . 1 1 . 1 C1 C 13 54.87 . . 4 . . . . . . . OMe . bmse010100 3
3 . . 1 1 . 1 C2 C 13 55.06 . . 4 . . . . . . . OMe . bmse010100 3
4 . . 1 1 . 1 C9 C 13 62.20 . . 1 . . . . . . . G . bmse010100 3
5 . . 1 1 . 1 C17 C 13 71.96 . . 1 . . . . . . . A . bmse010100 3
6 . . 1 1 . 1 C8 C 13 110.27 . . 1 . . . . . . . A2 . bmse010100 3
7 . . 1 1 . 1 C7 C 13 113.46 . . 1 . . . . . . . B2 . bmse010100 3
8 . . 1 1 . 1 C6 C 13 113.98 . . 1 . . . . . . . A5 . bmse010100 3
9 . . 1 1 . 1 C5 C 13 114.03 . . 1 . . . . . . . B5 . bmse010100 3
10 . . 1 1 . 1 C4 C 13 118.13 . . 1 . . . . . . . A6 . bmse010100 3
11 . . 1 1 . 1 C3 C 13 121.32 . . 1 . . . . . . . B6 . bmse010100 3
12 . . 1 1 . 1 C10 C 13 130.96 . . 1 . . . . . . . B1 . bmse010100 3
13 . . 1 1 . 1 C11 C 13 135.49 . . 1 . . . . . . . A1 . bmse010100 3
14 . . 1 1 . 1 C13 C 13 144.13 . . 1 . . . . . . . B4 . bmse010100 3
15 . . 1 1 . 1 C14 C 13 144.36 . . 1 . . . . . . . A4 . bmse010100 3
16 . . 1 1 . 1 C15 C 13 146.05 . . 1 . . . . . . . B3 . bmse010100 3
17 . . 1 1 . 1 C16 C 13 146.24 . . 1 . . . . . . . A3 . bmse010100 3
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 bmse010100 3
1 3 bmse010100 3
stop_
save_