###################################
# 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 bmse010094
_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 bmse010094 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 ? ? bmse010094 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 20.78 ? ? 1 ? ? ? ? ? AcMe ? bmse010094 1
2 ? ? 1 1 ? 1 C2 C 13 55.79 ? ? 4 ? ? ? ? ? OMe ? bmse010094 1
3 ? ? 1 1 ? 1 C3 C 13 55.96 ? ? 4 ? ? ? ? ? OMe ? bmse010094 1
4 ? ? 1 1 ? 1 C4 C 13 56.07 ? ? 4 ? ? ? ? ? OMe ? bmse010094 1
5 ? ? 1 1 ? 1 C12 C 13 64.62 ? ? 1 ? ? ? ? ? G ? bmse010094 1
6 ? ? 1 1 ? 1 C19 C 13 80.28 ? ? 1 ? ? ? ? ? B ? bmse010094 1
7 ? ? 1 1 ? 1 C11 C 13 110.22 ? ? 1 ? ? ? ? ? A2 ? bmse010094 1
8 ? ? 1 1 ? 1 C10 C 13 111.10 ? ? 1 ? ? ? ? ? A5 ? bmse010094 1
9 ? ? 1 1 ? 1 C7 C 13 112.67 ? ? 1 ? ? ? ? ? B2 ? bmse010094 1
10 ? ? 1 1 ? 1 C8 C 13 118.05 ? ? 1 ? ? ? ? ? B5 ? bmse010094 1
11 ? ? 1 1 ? 1 C6 C 13 120.96 ? ? 1 ? ? ? ? ? B6 ? bmse010094 1
12 ? ? 1 1 ? 1 C9 C 13 123.33 ? ? 1 ? ? ? ? ? A6 ? bmse010094 1
13 ? ? 1 1 ? 1 C5 C 13 123.76 ? ? 1 ? ? ? ? ? B1 ? bmse010094 1
14 ? ? 1 1 ? 1 C14 C 13 128.04 ? ? 1 ? ? ? ? ? A1 ? bmse010094 1
15 ? ? 1 1 ? 1 C17 C 13 146.92 ? ? 1 ? ? ? ? ? B4 ? bmse010094 1
16 ? ? 1 1 ? 1 C18 C 13 149.04 ? ? 1 ? ? ? ? ? A3 ? bmse010094 1
17 ? ? 1 1 ? 1 C15 C 13 150.32 ? ? 1 ? ? ? ? ? B3 ? bmse010094 1
18 ? ? 1 1 ? 1 C16 C 13 153.88 ? ? 1 ? ? ? ? ? A4 ? bmse010094 1
19 ? ? 1 1 ? 1 C13 C 13 170.84 ? ? 1 ? ? ? ? ? AcC=O ? bmse010094 1
20 ? ? 1 1 ? 1 C20 C 13 194.05 ? ? 1 ? ? ? ? ? A ? bmse010094 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 2 bmse010094 1
1 3 bmse010094 1
1 4 bmse010094 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 bmse010094
_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 bmse010094 2
3 '1D 13C' 2 $sample_2 bmse010094 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 ? ? bmse010094 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 20.64 ? ? 1 ? ? ? ? ? AcMe ? bmse010094 2
2 ? ? 1 1 ? 1 C2 C 13 56.05 ? ? 4 ? ? ? ? ? OMe ? bmse010094 2
3 ? ? 1 1 ? 1 C3 C 13 56.17 ? ? 4 ? ? ? ? ? OMe ? bmse010094 2
4 ? ? 1 1 ? 1 C4 C 13 56.22 ? ? 4 ? ? ? ? ? OMe ? bmse010094 2
5 ? ? 1 1 ? 1 C12 C 13 64.85 ? ? 1 ? ? ? ? ? G ? bmse010094 2
6 ? ? 1 1 ? 1 C19 C 13 80.00 ? ? 1 ? ? ? ? ? B ? bmse010094 2
7 ? ? 1 1 ? 1 C11 C 13 111.59 ? ? 1 ? ? ? ? ? A2 ? bmse010094 2
8 ? ? 1 1 ? 1 C10 C 13 112.06 ? ? 1 ? ? ? ? ? A5 ? bmse010094 2
9 ? ? 1 1 ? 1 C7 C 13 113.85 ? ? 1 ? ? ? ? ? B2 ? bmse010094 2
10 ? ? 1 1 ? 1 C8 C 13 117.99 ? ? 1 ? ? ? ? ? B5 ? bmse010094 2
11 ? ? 1 1 ? 1 C6 C 13 121.57 ? ? 1 ? ? ? ? ? B6 ? bmse010094 2
12 ? ? 1 1 ? 1 C9 C 13 123.69 ? ? 1 ? ? ? ? ? A6 ? bmse010094 2
13 ? ? 1 1 ? 1 C5 C 13 124.27 ? ? 1 ? ? ? ? ? B1 ? bmse010094 2
14 ? ? 1 1 ? 1 C14 C 13 128.96 ? ? 1 ? ? ? ? ? A1 ? bmse010094 2
15 ? ? 1 1 ? 1 C17 C 13 147.95 ? ? 1 ? ? ? ? ? B4 ? bmse010094 2
16 ? ? 1 1 ? 1 C18 C 13 150.13 ? ? 1 ? ? ? ? ? A3 ? bmse010094 2
17 ? ? 1 1 ? 1 C15 C 13 151.25 ? ? 1 ? ? ? ? ? B3 ? bmse010094 2
18 ? ? 1 1 ? 1 C16 C 13 155.11 ? ? 1 ? ? ? ? ? A4 ? bmse010094 2
19 ? ? 1 1 ? 1 C13 C 13 170.89 ? ? 1 ? ? ? ? ? AcC=O ? bmse010094 2
20 ? ? 1 1 ? 1 C20 C 13 194.24 ? ? 1 ? ? ? ? ? A ? bmse010094 2
21 ? ? 1 1 ? 1 H28 H 1 1.98 ? ? 1 ? ? ? ? ? AcMe ? bmse010094 2
22 ? ? 1 1 ? 1 H29 H 1 1.98 ? ? 1 ? ? ? ? ? AcMe ? bmse010094 2
23 ? ? 1 1 ? 1 H30 H 1 1.98 ? ? 1 ? ? ? ? ? AcMe ? bmse010094 2
24 ? ? 1 1 ? 1 H31 H 1 3.77 ? ? 4 ? ? ? ? ? OMe ? bmse010094 2
25 ? ? 1 1 ? 1 H32 H 1 3.77 ? ? 4 ? ? ? ? ? OMe ? bmse010094 2
26 ? ? 1 1 ? 1 H33 H 1 3.77 ? ? 4 ? ? ? ? ? OMe ? bmse010094 2
27 ? ? 1 1 ? 1 H34 H 1 3.85 ? ? 4 ? ? ? ? ? OMe ? bmse010094 2
28 ? ? 1 1 ? 1 H35 H 1 3.85 ? ? 4 ? ? ? ? ? OMe ? bmse010094 2
29 ? ? 1 1 ? 1 H36 H 1 3.85 ? ? 4 ? ? ? ? ? OMe ? bmse010094 2
30 ? ? 1 1 ? 1 H37 H 1 3.89 ? ? 4 ? ? ? ? ? OMe ? bmse010094 2
31 ? ? 1 1 ? 1 H38 H 1 3.89 ? ? 4 ? ? ? ? ? OMe ? bmse010094 2
32 ? ? 1 1 ? 1 H39 H 1 3.89 ? ? 4 ? ? ? ? ? OMe ? bmse010094 2
33 ? ? 1 1 ? 1 H47 H 1 4.47 ? ? 1 ? ? ? ? ? G1 ? bmse010094 2
34 ? ? 1 1 ? 1 H48 H 1 4.62 ? ? 1 ? ? ? ? ? G2 ? bmse010094 2
35 ? ? 1 1 ? 1 H49 H 1 5.81 ? ? 1 ? ? ? ? ? B ? bmse010094 2
36 ? ? 1 1 ? 1 H54 H 1 7.06 ? ? 1 ? ? ? ? ? A5 ? bmse010094 2
37 ? ? 1 1 ? 1 H46 H 1 7.66 ? ? 1 ? ? ? ? ? A2 ? bmse010094 2
38 ? ? 1 1 ? 1 H44 H 1 7.84 ? ? 1 ? ? ? ? ? A6 ? bmse010094 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 bmse010094 2
1 3 bmse010094 2
1 4 bmse010094 2
2 24 bmse010094 2
2 25 bmse010094 2
2 26 bmse010094 2
2 27 bmse010094 2
2 28 bmse010094 2
2 29 bmse010094 2
2 30 bmse010094 2
2 31 bmse010094 2
2 32 bmse010094 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 bmse010094
_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 bmse010094 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 ? ? bmse010094 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 20.44 ? ? 1 ? ? ? ? ? AcMe ? bmse010094 3
2 ? ? 1 1 ? 1 C2 C 13 55.40 ? ? 4 ? ? ? ? ? OMe ? bmse010094 3
3 ? ? 1 1 ? 1 C3 C 13 55.53 ? ? 4 ? ? ? ? ? OMe ? bmse010094 3
4 ? ? 1 1 ? 1 C4 C 13 55.74 ? ? 4 ? ? ? ? ? OMe ? bmse010094 3
5 ? ? 1 1 ? 1 C12 C 13 63.60 ? ? 1 ? ? ? ? ? G ? bmse010094 3
6 ? ? 1 1 ? 1 C19 C 13 79.08 ? ? 1 ? ? ? ? ? B ? bmse010094 3
7 ? ? 1 1 ? 1 C11 C 13 110.70 ? ? 1 ? ? ? ? ? A2 ? bmse010094 3
8 ? ? 1 1 ? 1 C10 C 13 110.98 ? ? 1 ? ? ? ? ? A5 ? bmse010094 3
9 ? ? 1 1 ? 1 C7 C 13 112.88 ? ? 1 ? ? ? ? ? B2 ? bmse010094 3
10 ? ? 1 1 ? 1 C8 C 13 115.61 ? ? 1 ? ? ? ? ? B5 ? bmse010094 3
11 ? ? 1 1 ? 1 C6 C 13 120.53 ? ? 1 ? ? ? ? ? B6 ? bmse010094 3
12 ? ? 1 1 ? 1 C9 C 13 122.28 ? ? 1 ? ? ? ? ? A6 ? bmse010094 3
13 ? ? 1 1 ? 1 C5 C 13 123.23 ? ? 1 ? ? ? ? ? B1 ? bmse010094 3
14 ? ? 1 1 ? 1 C14 C 13 127.29 ? ? 1 ? ? ? ? ? A1 ? bmse010094 3
15 ? ? 1 1 ? 1 C17 C 13 146.33 ? ? 1 ? ? ? ? ? B4 ? bmse010094 3
16 ? ? 1 1 ? 1 C18 C 13 148.58 ? ? 1 ? ? ? ? ? A3 ? bmse010094 3
17 ? ? 1 1 ? 1 C15 C 13 149.37 ? ? 1 ? ? ? ? ? B3 ? bmse010094 3
18 ? ? 1 1 ? 1 C16 C 13 153.67 ? ? 1 ? ? ? ? ? A4 ? bmse010094 3
19 ? ? 1 1 ? 1 C13 C 13 170.00 ? ? 1 ? ? ? ? ? AcC=O ? bmse010094 3
20 ? ? 1 1 ? 1 C20 C 13 193.22 ? ? 1 ? ? ? ? ? A ? bmse010094 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 bmse010094 3
1 3 bmse010094 3
1 4 bmse010094 3
stop_
save_