###################################
# 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 bmse010337
_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 bmse010337 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 ? ? bmse010337 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 C1 C 13 20.60 ? ? 1 ? ? ? ? ? GAcMe ? bmse010337 1
2 ? 1 1 1 1 1 C3 C 13 20.68 ? ? 1 ? ? ? ? ? AAcMe ? bmse010337 1
3 ? 1 1 1 1 1 C2 C 13 20.94 ? ? 1 ? ? ? ? ? A4AcMe ? bmse010337 1
4 ? 1 1 1 1 1 C4 C 13 55.90 ? ? 1 ? ? ? ? ? OMe ? bmse010337 1
5 ? 1 1 1 1 1 C5 C 13 55.98 ? ? 1 ? ? ? ? ? OMe ? bmse010337 1
6 ? 1 1 1 1 1 C15 C 13 62.81 ? ? 1 ? ? ? ? ? G ? bmse010337 1
7 ? 1 1 1 1 1 C26 C 13 74.14 ? ? 1 ? ? ? ? ? A ? bmse010337 1
8 ? 1 1 1 1 1 C25 C 13 79.67 ? ? 1 ? ? ? ? ? B ? bmse010337 1
9 ? 1 1 1 1 1 C13 C 13 111.28 ? ? 1 ? ? ? ? ? B2 ? bmse010337 1
10 ? 1 1 1 1 1 C14 C 13 111.58 ? ? 1 ? ? ? ? ? A2 ? bmse010337 1
11 ? 1 1 1 1 1 C10 C 13 117.36 ? ? 1 ? ? ? ? ? B5 ? bmse010337 1
12 ? 1 1 1 1 1 C9 C 13 119.48 ? ? 1 ? ? ? ? ? A6 ? bmse010337 1
13 ? 1 1 1 1 1 C11 C 13 122.71 ? ? 1 ? ? ? ? ? A5 ? bmse010337 1
14 ? 1 1 1 1 1 C8 C 13 122.89 ? ? 1 ? ? ? ? ? B6 ? bmse010337 1
15 ? 1 1 1 1 1 C6 C 13 127.40 ? ? 1 ? ? ? ? ? BB ? bmse010337 1
16 ? 1 1 1 1 1 C19 C 13 128.88 ? ? 1 ? ? ? ? ? B1 ? bmse010337 1
17 ? 1 1 1 1 1 C20 C 13 134.87 ? ? 1 ? ? ? ? ? A1 ? bmse010337 1
18 ? 1 1 1 1 1 C21 C 13 140.01 ? ? 1 ? ? ? ? ? A4 ? bmse010337 1
19 ? 1 1 1 1 1 C22 C 13 150.72 ? ? 1 ? ? ? ? ? B4 ? bmse010337 1
20 ? 1 1 1 1 1 C23 C 13 150.68 ? ? 1 ? ? ? ? ? B3 ? bmse010337 1
21 ? 1 1 1 1 1 C24 C 13 151.16 ? ? 1 ? ? ? ? ? A3 ? bmse010337 1
22 ? 1 1 1 1 1 C7 C 13 152.26 ? ? 1 ? ? ? ? ? BA ? bmse010337 1
23 ? 1 1 1 1 1 C17 C 13 168.72 ? ? 1 ? ? ? ? ? A4AcC=O ? bmse010337 1
24 ? 1 1 1 1 1 C18 C 13 169.41 ? ? 1 ? ? ? ? ? AAcC=O ? bmse010337 1
25 ? 1 1 1 1 1 C16 C 13 170.48 ? ? 1 ? ? ? ? ? GAcC=O ? bmse010337 1
26 ? 1 1 1 1 1 C12 C 13 193.43 ? ? 1 ? ? ? ? ? BG ? bmse010337 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 bmse010337
_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 bmse010337 2
3 '1D 13C' 2 $sample_2 bmse010337 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 ? ? bmse010337 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 C1 C 13 20.43 ? ? 1 ? ? ? ? ? GAcMe ? bmse010337 2
2 ? 1 1 1 1 1 C3 C 13 20.57 ? ? 1 ? ? ? ? ? AAcMe ? bmse010337 2
3 ? 1 1 1 1 1 C2 C 13 20.88 ? ? 1 ? ? ? ? ? A4AcMe ? bmse010337 2
4 ? 1 1 1 1 1 C4 C 13 56.30 ? ? 1 ? ? ? ? ? OMe ? bmse010337 2
5 ? 1 1 1 1 1 C5 C 13 56.41 ? ? 1 ? ? ? ? ? OMe ? bmse010337 2
6 ? 1 1 1 1 1 C15 C 13 63.45 ? ? 1 ? ? ? ? ? G ? bmse010337 2
7 ? 1 1 1 1 1 C26 C 13 75.19 ? ? 1 ? ? ? ? ? A ? bmse010337 2
8 ? 1 1 1 1 1 C25 C 13 80.26 ? ? 1 ? ? ? ? ? B ? bmse010337 2
9 ? 1 1 1 1 1 C13 C 13 112.56 ? ? 1 ? ? ? ? ? B2 ? bmse010337 2
10 ? 1 1 1 1 1 C14 C 13 112.66 ? ? 1 ? ? ? ? ? A2 ? bmse010337 2
11 ? 1 1 1 1 1 C10 C 13 117.85 ? ? 1 ? ? ? ? ? B5 ? bmse010337 2
12 ? 1 1 1 1 1 C9 C 13 120.34 ? ? 1 ? ? ? ? ? A6 ? bmse010337 2
13 ? 1 1 1 1 1 C11 C 13 123.61 ? ? 1 ? ? ? ? ? A5 ? bmse010337 2
14 ? 1 1 1 1 1 C8 C 13 123.76 ? ? 1 ? ? ? ? ? B6 ? bmse010337 2
15 ? 1 1 1 1 1 C6 C 13 128.23 ? ? 1 ? ? ? ? ? BB ? bmse010337 2
16 ? 1 1 1 1 1 C19 C 13 129.89 ? ? 1 ? ? ? ? ? B1 ? bmse010337 2
17 ? 1 1 1 1 1 C20 C 13 136.40 ? ? 1 ? ? ? ? ? A1 ? bmse010337 2
18 ? 1 1 1 1 1 C21 C 13 140.99 ? ? 1 ? ? ? ? ? A4 ? bmse010337 2
19 ? 1 1 1 1 1 C22 C 13 151.73 ? ? 1 ? ? ? ? ? B4 ? bmse010337 2
20 ? 1 1 1 1 1 C23 C 13 151.73 ? ? 1 ? ? ? ? ? B3 ? bmse010337 2
21 ? 1 1 1 1 1 C24 C 13 152.26 ? ? 1 ? ? ? ? ? A3 ? bmse010337 2
22 ? 1 1 1 1 1 C7 C 13 153.29 ? ? 1 ? ? ? ? ? BA ? bmse010337 2
23 ? 1 1 1 1 1 C17 C 13 168.87 ? ? 1 ? ? ? ? ? A4AcC=O ? bmse010337 2
24 ? 1 1 1 1 1 C18 C 13 169.85 ? ? 1 ? ? ? ? ? AAcC=O ? bmse010337 2
25 ? 1 1 1 1 1 C16 C 13 170.66 ? ? 1 ? ? ? ? ? GAcC=O ? bmse010337 2
26 ? 1 1 1 1 1 C12 C 13 193.61 ? ? 1 ? ? ? ? ? BG ? bmse010337 2
27 ? 1 1 1 1 1 H39 H 1 2.01 ? ? 4 ? ? ? ? ? AcMe ? bmse010337 2
28 ? 1 1 1 1 1 H37 H 1 2.01 ? ? 4 ? ? ? ? ? AcMe ? bmse010337 2
29 ? 1 1 1 1 1 H38 H 1 2.01 ? ? 4 ? ? ? ? ? AcMe ? bmse010337 2
30 ? 1 1 1 1 1 H41 H 1 2.08 ? ? 4 ? ? ? ? ? AcMe ? bmse010337 2
31 ? 1 1 1 1 1 H40 H 1 2.08 ? ? 4 ? ? ? ? ? AcMe ? bmse010337 2
32 ? 1 1 1 1 1 H42 H 1 2.08 ? ? 4 ? ? ? ? ? AcMe ? bmse010337 2
33 ? 1 1 1 1 1 H45 H 1 2.21 ? ? 4 ? ? ? ? ? AcMe ? bmse010337 2
34 ? 1 1 1 1 1 H44 H 1 2.21 ? ? 4 ? ? ? ? ? AcMe ? bmse010337 2
35 ? 1 1 1 1 1 H43 H 1 2.21 ? ? 4 ? ? ? ? ? AcMe ? bmse010337 2
36 ? 1 1 1 1 1 H47 H 1 3.82 ? ? 4 ? ? ? ? ? OMe ? bmse010337 2
37 ? 1 1 1 1 1 H46 H 1 3.82 ? ? 4 ? ? ? ? ? OMe ? bmse010337 2
38 ? 1 1 1 1 1 H48 H 1 3.82 ? ? 4 ? ? ? ? ? OMe ? bmse010337 2
39 ? 1 1 1 1 1 H49 H 1 3.91 ? ? 4 ? ? ? ? ? OMe ? bmse010337 2
40 ? 1 1 1 1 1 H50 H 1 3.91 ? ? 4 ? ? ? ? ? OMe ? bmse010337 2
41 ? 1 1 1 1 1 H51 H 1 3.91 ? ? 4 ? ? ? ? ? OMe ? bmse010337 2
42 ? 1 1 1 1 1 H61 H 1 4.07 ? ? 1 ? ? ? ? ? G1 ? bmse010337 2
43 ? 1 1 1 1 1 H62 H 1 4.28 ? ? 1 ? ? ? ? ? G2 ? bmse010337 2
44 ? 1 1 1 1 1 H63 H 1 4.96 ? ? 1 ? ? ? ? ? B ? bmse010337 2
45 ? 1 1 1 1 1 H64 H 1 6.11 ? ? 1 ? ? ? ? ? A ? bmse010337 2
46 ? 1 1 1 1 1 H52 H 1 6.70 ? ? 1 ? ? ? ? ? BB ? bmse010337 2
47 ? 1 1 1 1 1 H57 H 1 7.03 ? ? 1 ? ? ? ? ? A5 ? bmse010337 2
48 ? 1 1 1 1 1 H55 H 1 7.08 ? ? 1 ? ? ? ? ? A6 ? bmse010337 2
49 ? 1 1 1 1 1 H56 H 1 7.15 ? ? 1 ? ? ? ? ? B5 ? bmse010337 2
50 ? 1 1 1 1 1 H60 H 1 7.24 ? ? 1 ? ? ? ? ? A2 ? bmse010337 2
51 ? 1 1 1 1 1 H54 H 1 7.25 ? ? 1 ? ? ? ? ? B6 ? bmse010337 2
52 ? 1 1 1 1 1 H59 H 1 7.40 ? ? 1 ? ? ? ? ? B2 ? bmse010337 2
53 ? 1 1 1 1 1 H53 H 1 7.59 ? ? 1 ? ? ? ? ? BA ? bmse010337 2
54 ? 1 1 1 1 1 H58 H 1 9.66 ? ? 1 ? ? ? ? ? BG ? bmse010337 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 27 bmse010337 2
1 28 bmse010337 2
1 29 bmse010337 2
1 30 bmse010337 2
1 31 bmse010337 2
1 32 bmse010337 2
1 33 bmse010337 2
1 34 bmse010337 2
1 35 bmse010337 2
2 36 bmse010337 2
2 37 bmse010337 2
2 38 bmse010337 2
2 39 bmse010337 2
2 40 bmse010337 2
2 41 bmse010337 2
stop_
save_