###################################
# 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 bmse010007
_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.Error_derivation_method ?
_Assigned_chem_shift_list.Details ?
loop_
_Chem_shift_experiment.Experiment_ID
_Chem_shift_experiment.Experiment_name
_Chem_shift_experiment.Sample_ID
_Chem_shift_experiment.Sample_label
_Chem_shift_experiment.Entry_ID
_Chem_shift_experiment.Assigned_chem_shift_list_ID
1 '1D 1H' 1 $sample_1 bmse010007 1
2 '1D 13C' 1 $sample_1 bmse010007 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 ? ? bmse010007 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.Occupancy
_Atom_chem_shift.Resonance_ID
_Atom_chem_shift.Auth_entity_assembly_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 C1 C 13 56.29 ? ? 1 ? ? ? ? ? OMe ? bmse010007 1
2 ? ? 1 1 ? 1 C2 C 13 56.29 ? ? 1 ? ? ? ? ? OMe ? bmse010007 1
3 ? ? 1 1 ? 1 C5 C 13 65.68 ? ? 1 ? ? ? ? ? A ? bmse010007 1
4 ? ? 1 1 ? 1 C3 C 13 103.88 ? ? 1 ? ? ? ? ? 2 ? bmse010007 1
5 ? ? 1 1 ? 1 C4 C 13 103.88 ? ? 1 ? ? ? ? ? 6 ? bmse010007 1
6 ? ? 1 1 ? 1 C6 C 13 132.06 ? ? 1 ? ? ? ? ? 1 ? bmse010007 1
7 ? ? 1 1 ? 1 C9 C 13 134.19 ? ? 1 ? ? ? ? ? 4 ? bmse010007 1
8 ? ? 1 1 ? 1 C7 C 13 147.10 ? ? 1 ? ? ? ? ? 3 ? bmse010007 1
9 ? ? 1 1 ? 1 C8 C 13 147.10 ? ? 1 ? ? ? ? ? 5 ? bmse010007 1
10 ? ? 1 1 ? 1 H14 H 1 3.88 ? ? 1 ? ? ? ? ? OMe ? bmse010007 1
11 ? ? 1 1 ? 1 H16 H 1 3.88 ? ? 1 ? ? ? ? ? OMe ? bmse010007 1
12 ? ? 1 1 ? 1 H15 H 1 3.88 ? ? 1 ? ? ? ? ? OMe ? bmse010007 1
13 ? ? 1 1 ? 1 H17 H 1 3.88 ? ? 1 ? ? ? ? ? OMe ? bmse010007 1
14 ? ? 1 1 ? 1 H19 H 1 3.88 ? ? 1 ? ? ? ? ? OMe ? bmse010007 1
15 ? ? 1 1 ? 1 H18 H 1 3.88 ? ? 1 ? ? ? ? ? OMe ? bmse010007 1
16 ? ? 1 1 ? 1 H22 H 1 4.60 ? ? 1 ? ? ? ? ? A ? bmse010007 1
17 ? ? 1 1 ? 1 H23 H 1 4.60 ? ? 1 ? ? ? ? ? A ? bmse010007 1
18 ? ? 1 1 ? 1 H20 H 1 6.60 ? ? 1 ? ? ? ? ? 2 ? bmse010007 1
19 ? ? 1 1 ? 1 H21 H 1 6.60 ? ? 1 ? ? ? ? ? 6 ? bmse010007 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 bmse010007
_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.Error_derivation_method ?
_Assigned_chem_shift_list.Details ?
loop_
_Chem_shift_experiment.Experiment_ID
_Chem_shift_experiment.Experiment_name
_Chem_shift_experiment.Sample_ID
_Chem_shift_experiment.Sample_label
_Chem_shift_experiment.Entry_ID
_Chem_shift_experiment.Assigned_chem_shift_list_ID
3 '1D 1H' 2 $sample_2 bmse010007 2
4 '1D 13C' 2 $sample_2 bmse010007 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 ? ? bmse010007 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.Occupancy
_Atom_chem_shift.Resonance_ID
_Atom_chem_shift.Auth_entity_assembly_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 C1 C 13 56.54 ? ? 1 ? ? ? ? ? OMe ? bmse010007 2
2 ? ? 1 1 ? 1 C2 C 13 56.54 ? ? 1 ? ? ? ? ? OMe ? bmse010007 2
3 ? ? 1 1 ? 1 C5 C 13 64.98 ? ? 1 ? ? ? ? ? A ? bmse010007 2
4 ? ? 1 1 ? 1 C3 C 13 105.08 ? ? 1 ? ? ? ? ? 2 ? bmse010007 2
5 ? ? 1 1 ? 1 C4 C 13 105.08 ? ? 1 ? ? ? ? ? 6 ? bmse010007 2
6 ? ? 1 1 ? 1 C6 C 13 133.80 ? ? 1 ? ? ? ? ? 1 ? bmse010007 2
7 ? ? 1 1 ? 1 C9 C 13 135.75 ? ? 1 ? ? ? ? ? 4 ? bmse010007 2
8 ? ? 1 1 ? 1 C7 C 13 148.54 ? ? 1 ? ? ? ? ? 3 ? bmse010007 2
9 ? ? 1 1 ? 1 C8 C 13 148.54 ? ? 1 ? ? ? ? ? 5 ? bmse010007 2
10 ? ? 1 1 ? 1 H14 H 1 3.79 ? ? 1 ? ? ? ? ? OMe ? bmse010007 2
11 ? ? 1 1 ? 1 H16 H 1 3.79 ? ? 1 ? ? ? ? ? OMe ? bmse010007 2
12 ? ? 1 1 ? 1 H15 H 1 3.79 ? ? 1 ? ? ? ? ? OMe ? bmse010007 2
13 ? ? 1 1 ? 1 H17 H 1 3.79 ? ? 1 ? ? ? ? ? OMe ? bmse010007 2
14 ? ? 1 1 ? 1 H19 H 1 3.79 ? ? 1 ? ? ? ? ? OMe ? bmse010007 2
15 ? ? 1 1 ? 1 H18 H 1 3.79 ? ? 1 ? ? ? ? ? OMe ? bmse010007 2
16 ? ? 1 1 ? 1 H24 H 1 4.07 ? ? 1 ? ? ? ? ? OH-A ? bmse010007 2
17 ? ? 1 1 ? 1 H22 H 1 4.50 ? ? 1 ? ? ? ? ? A ? bmse010007 2
18 ? ? 1 1 ? 1 H23 H 1 4.50 ? ? 1 ? ? ? ? ? A ? bmse010007 2
19 ? ? 1 1 ? 1 H20 H 1 6.63 ? ? 1 ? ? ? ? ? 2 ? bmse010007 2
20 ? ? 1 1 ? 1 H21 H 1 6.63 ? ? 1 ? ? ? ? ? 6 ? bmse010007 2
21 ? ? 1 1 ? 1 H25 H 1 7.08 ? ? 1 ? ? ? ? ? ph-OH ? bmse010007 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 bmse010007
_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.Error_derivation_method ?
_Assigned_chem_shift_list.Details ?
loop_
_Chem_shift_experiment.Experiment_ID
_Chem_shift_experiment.Experiment_name
_Chem_shift_experiment.Sample_ID
_Chem_shift_experiment.Sample_label
_Chem_shift_experiment.Entry_ID
_Chem_shift_experiment.Assigned_chem_shift_list_ID
5 '1D 13C' 3 $sample_3 bmse010007 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 ? ? bmse010007 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.Occupancy
_Atom_chem_shift.Resonance_ID
_Atom_chem_shift.Auth_entity_assembly_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 C1 C 13 55.77 ? ? 1 ? ? ? ? ? OMe ? bmse010007 3
2 ? ? 1 1 ? 1 C2 C 13 55.77 ? ? 1 ? ? ? ? ? OMe ? bmse010007 3
3 ? ? 1 1 ? 1 C5 C 13 63.09 ? ? 1 ? ? ? ? ? A ? bmse010007 3
4 ? ? 1 1 ? 1 C3 C 13 103.91 ? ? 1 ? ? ? ? ? 2 ? bmse010007 3
5 ? ? 1 1 ? 1 C4 C 13 103.91 ? ? 1 ? ? ? ? ? 6 ? bmse010007 3
6 ? ? 1 1 ? 1 C6 C 13 132.48 ? ? 1 ? ? ? ? ? 1 ? bmse010007 3
7 ? ? 1 1 ? 1 C9 C 13 134.03 ? ? 1 ? ? ? ? ? 4 ? bmse010007 3
8 ? ? 1 1 ? 1 C7 C 13 147.67 ? ? 1 ? ? ? ? ? 3 ? bmse010007 3
9 ? ? 1 1 ? 1 C8 C 13 147.67 ? ? 1 ? ? ? ? ? 5 ? bmse010007 3
stop_
save_