###################################
# 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 bmse010299
_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 13C' 1 $sample_1 bmse010299 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 ? ? bmse010299 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 1 1 C15 C 13 50.40 ? ? 1 ? ? ? ? ? BB ? bmse010299 1
2 ? 1 1 1 1 1 C16 C 13 53.87 ? ? 1 ? ? ? ? ? B ? bmse010299 1
3 ? 1 1 1 1 1 C2 C 13 56.14 ? ? 1 ? ? ? ? ? B3OMe ? bmse010299 1
4 ? 1 1 1 1 1 C1 C 13 55.95 ? ? 1 ? ? ? ? ? A3OMe ? bmse010299 1
5 ? 1 1 1 1 1 C17 C 13 82.38 ? ? 1 ? ? ? ? ? A ? bmse010299 1
6 ? 1 1 1 1 1 C19 C 13 83.33 ? ? 1 ? ? ? ? ? BA ? bmse010299 1
7 ? 1 1 1 1 1 C18 C 13 85.74 ? ? 1 ? ? ? ? ? BG ? bmse010299 1
8 ? 1 1 1 1 1 C7 C 13 106.87 ? ? 1 ? ? ? ? ? B2 ? bmse010299 1
9 ? 1 1 1 1 1 C5 C 13 108.61 ? ? 1 ? ? ? ? ? A2 ? bmse010299 1
10 ? 1 1 1 1 1 C37 C 13 110.88 ? ? 1 ? ? ? ? ? B5 ? bmse010299 1
11 ? 1 1 1 1 1 C4 C 13 114.39 ? ? 1 ? ? ? ? ? A5 ? bmse010299 1
12 ? 1 1 1 1 1 C3 C 13 118.82 ? ? 1 ? ? ? ? ? A6 ? bmse010299 1
13 ? 1 1 1 1 1 C8 C 13 131.09 ? ? 1 ? ? ? ? ? A1 ? bmse010299 1
14 ? 1 1 1 1 1 C10 C 13 132.06 ? ? 1 ? ? ? ? ? B1 ? bmse010299 1
15 ? 1 1 1 1 1 C9 C 13 133.95 ? ? 1 ? ? ? ? ? B6 ? bmse010299 1
16 ? 1 1 1 1 1 C11 C 13 145.52 ? ? 1 ? ? ? ? ? A4 ? bmse010299 1
17 ? 1 1 1 1 1 C13 C 13 146.60 ? ? 1 ? ? ? ? ? A3 ? bmse010299 1
18 ? 1 1 1 1 1 C12 C 13 148.42 ? ? 1 ? ? ? ? ? B4 ? bmse010299 1
19 ? 1 1 1 1 1 C14 C 13 148.69 ? ? 1 ? ? ? ? ? B3 ? bmse010299 1
20 ? 1 1 1 1 1 C20 C 13 176.43 ? ? 1 ? ? ? ? ? G ? bmse010299 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 bmse010299
_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
2 '1D 1H' 2 $sample_2 bmse010299 2
3 '1D 13C' 2 $sample_2 bmse010299 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 ? ? bmse010299 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 1 1 C15 C 13 51.13 ? ? 1 ? ? ? ? ? BB ? bmse010299 2
2 ? 1 1 1 1 1 C16 C 13 54.58 ? ? 1 ? ? ? ? ? B ? bmse010299 2
3 ? 1 1 1 1 1 C2 C 13 56.38 ? ? 1 ? ? ? ? ? B3OMe ? bmse010299 2
4 ? 1 1 1 1 1 C1 C 13 56.25 ? ? 1 ? ? ? ? ? A3OMe ? bmse010299 2
5 ? 1 1 1 1 1 C17 C 13 84.18 ? ? 1 ? ? ? ? ? A ? bmse010299 2
6 ? 1 1 1 1 1 C19 C 13 84.22 ? ? 1 ? ? ? ? ? BA ? bmse010299 2
7 ? 1 1 1 1 1 C18 C 13 86.62 ? ? 1 ? ? ? ? ? BG ? bmse010299 2
8 ? 1 1 1 1 1 C7 C 13 108.57 ? ? 1 ? ? ? ? ? B2 ? bmse010299 2
9 ? 1 1 1 1 1 C5 C 13 110.78 ? ? 1 ? ? ? ? ? A2 ? bmse010299 2
10 ? 1 1 1 1 1 C37 C 13 112.10 ? ? 1 ? ? ? ? ? B5 ? bmse010299 2
11 ? 1 1 1 1 1 C4 C 13 115.56 ? ? 1 ? ? ? ? ? A5 ? bmse010299 2
12 ? 1 1 1 1 1 C3 C 13 119.80 ? ? 1 ? ? ? ? ? A6 ? bmse010299 2
13 ? 1 1 1 1 1 C8 C 13 132.41 ? ? 1 ? ? ? ? ? A1 ? bmse010299 2
14 ? 1 1 1 1 1 C10 C 13 133.24 ? ? 1 ? ? ? ? ? B1 ? bmse010299 2
15 ? 1 1 1 1 1 C9 C 13 135.28 ? ? 1 ? ? ? ? ? B6 ? bmse010299 2
16 ? 1 1 1 1 1 C11 C 13 147.28 ? ? 1 ? ? ? ? ? A4 ? bmse010299 2
17 ? 1 1 1 1 1 C13 C 13 148.30 ? ? 1 ? ? ? ? ? A3 ? bmse010299 2
18 ? 1 1 1 1 1 C12 C 13 150.03 ? ? 1 ? ? ? ? ? B4 ? bmse010299 2
19 ? 1 1 1 1 1 C14 C 13 150.43 ? ? 1 ? ? ? ? ? B3 ? bmse010299 2
20 ? 1 1 1 1 1 C20 C 13 177.32 ? ? 1 ? ? ? ? ? G ? bmse010299 2
21 ? 1 1 1 1 1 H40 H 1 3.36 ? ? 1 ? ? ? ? ? B ? bmse010299 2
22 ? 1 1 1 1 1 H39 H 1 4.24 ? ? 1 ? ? ? ? ? BB ? bmse010299 2
23 ? 1 1 1 1 1 H41 H 1 4.72 ? ? 1 ? ? ? ? ? A ? bmse010299 2
24 ? 1 1 1 1 1 H43 H 1 5.73 ? ? 1 ? ? ? ? ? BA ? bmse010299 2
25 ? 1 1 1 1 1 H42 H 1 5.60 ? ? 1 ? ? ? ? ? BG ? bmse010299 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 bmse010299
_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
4 '1D 13C' 3 $sample_3 bmse010299 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 ? ? bmse010299 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 1 1 C15 C 13 49.78 ? ? 1 ? ? ? ? ? BB ? bmse010299 3
2 ? 1 1 1 1 1 C16 C 13 53.16 ? ? 1 ? ? ? ? ? B ? bmse010299 3
3 ? 1 1 1 1 1 C2 C 13 55.67 ? ? 1 ? ? ? ? ? B3OMe ? bmse010299 3
4 ? 1 1 1 1 1 C1 C 13 55.58 ? ? 1 ? ? ? ? ? A3OMe ? bmse010299 3
5 ? 1 1 1 1 1 C17 C 13 83.14 ? ? 1 ? ? ? ? ? A ? bmse010299 3
6 ? 1 1 1 1 1 C19 C 13 83.27 ? ? 1 ? ? ? ? ? BA ? bmse010299 3
7 ? 1 1 1 1 1 C18 C 13 85.15 ? ? 1 ? ? ? ? ? BG ? bmse010299 3
8 ? 1 1 1 1 1 C7 C 13 108.24 ? ? 1 ? ? ? ? ? B2 ? bmse010299 3
9 ? 1 1 1 1 1 C5 C 13 110.60 ? ? 1 ? ? ? ? ? A2 ? bmse010299 3
10 ? 1 1 1 1 1 C37 C 13 111.46 ? ? 1 ? ? ? ? ? B5 ? bmse010299 3
11 ? 1 1 1 1 1 C4 C 13 115.12 ? ? 1 ? ? ? ? ? A5 ? bmse010299 3
12 ? 1 1 1 1 1 C3 C 13 118.98 ? ? 1 ? ? ? ? ? A6 ? bmse010299 3
13 ? 1 1 1 1 1 C8 C 13 130.35 ? ? 1 ? ? ? ? ? A1 ? bmse010299 3
14 ? 1 1 1 1 1 C10 C 13 131.52 ? ? 1 ? ? ? ? ? B1 ? bmse010299 3
15 ? 1 1 1 1 1 C9 C 13 133.78 ? ? 1 ? ? ? ? ? B6 ? bmse010299 3
16 ? 1 1 1 1 1 C11 C 13 146.38 ? ? 1 ? ? ? ? ? A4 ? bmse010299 3
17 ? 1 1 1 1 1 C13 C 13 147.50 ? ? 1 ? ? ? ? ? A3 ? bmse010299 3
18 ? 1 1 1 1 1 C12 C 13 149.01 ? ? 1 ? ? ? ? ? B4 ? bmse010299 3
19 ? 1 1 1 1 1 C14 C 13 149.63 ? ? 1 ? ? ? ? ? B3 ? bmse010299 3
20 ? 1 1 1 1 1 C20 C 13 176.86 ? ? 1 ? ? ? ? ? G ? bmse010299 3
stop_
save_