###################################
# 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 bmse010125
_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 bmse010125 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 ? ? bmse010125 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 C20 C 13 54.43 ? ? 1 ? ? ? ? ? BB ? bmse010125 1
2 ? ? 1 1 ? 1 C19 C 13 54.57 ? ? 1 ? ? ? ? ? CB ? bmse010125 1
3 ? ? 1 1 ? 1 C1 C 13 56.34 ? ? 4 ? ? ? ? ? OMe ? bmse010125 1
4 ? ? 1 1 ? 1 C2 C 13 56.34 ? ? 4 ? ? ? ? ? OMe ? bmse010125 1
5 ? ? 1 1 ? 1 C3 C 13 56.45 ? ? 4 ? ? ? ? ? OMe ? bmse010125 1
6 ? ? 1 1 ? 1 C4 C 13 56.45 ? ? 4 ? ? ? ? ? OMe ? bmse010125 1
7 ? ? 1 1 ? 1 C5 C 13 56.49 ? ? 4 ? ? ? ? ? OMe ? bmse010125 1
8 ? ? 1 1 ? 1 C6 C 13 56.49 ? ? 4 ? ? ? ? ? OMe ? bmse010125 1
9 ? ? 1 1 ? 1 C13 C 13 60.65 ? ? 1 ? ? ? ? ? G ? bmse010125 1
10 ? ? 1 1 ? 1 C14 C 13 71.80 ? ? 1 ? ? ? ? ? CG ? bmse010125 1
11 ? ? 1 1 ? 1 C15 C 13 72.17 ? ? 1 ? ? ? ? ? BG ? bmse010125 1
12 ? ? 1 1 ? 1 C28 C 13 72.77 ? ? 1 ? ? ? ? ? A ? bmse010125 1
13 ? ? 1 1 ? 1 C32 C 13 86.01 ? ? 1 ? ? ? ? ? BA ? bmse010125 1
14 ? ? 1 1 ? 1 C31 C 13 86.01 ? ? 1 ? ? ? ? ? CA ? bmse010125 1
15 ? ? 1 1 ? 1 C27 C 13 87.24 ? ? 1 ? ? ? ? ? B ? bmse010125 1
16 ? ? 1 1 ? 1 C11 C 13 102.69 ? ? 1 ? ? ? ? ? B2 ? bmse010125 1
17 ? ? 1 1 ? 1 C12 C 13 102.69 ? ? 1 ? ? ? ? ? B6 ? bmse010125 1
18 ? ? 1 1 ? 1 C9 C 13 102.84 ? ? 1 ? ? ? ? ? C2 ? bmse010125 1
19 ? ? 1 1 ? 1 C10 C 13 102.84 ? ? 1 ? ? ? ? ? C6 ? bmse010125 1
20 ? ? 1 1 ? 1 C7 C 13 102.94 ? ? 1 ? ? ? ? ? A2 ? bmse010125 1
21 ? ? 1 1 ? 1 C8 C 13 102.94 ? ? 1 ? ? ? ? ? A6 ? bmse010125 1
22 ? ? 1 1 ? 1 C16 C 13 130.46 ? ? 1 ? ? ? ? ? A1 ? bmse010125 1
23 ? ? 1 1 ? 1 C17 C 13 132.00 ? ? 1 ? ? ? ? ? C1 ? bmse010125 1
24 ? ? 1 1 ? 1 C18 C 13 134.05 ? ? 1 ? ? ? ? ? B1 ? bmse010125 1
25 ? ? 1 1 ? 1 C29 C 13 134.51 ? ? 1 ? ? ? ? ? A4 ? bmse010125 1
26 ? ? 1 1 ? 1 C33 C 13 134.51 ? ? 1 ? ? ? ? ? C4 ? bmse010125 1
27 ? ? 1 1 ? 1 C30 C 13 137.91 ? ? 1 ? ? ? ? ? B4 ? bmse010125 1
28 ? ? 1 1 ? 1 C21 C 13 147.15 ? ? 1 ? ? ? ? ? A3 ? bmse010125 1
29 ? ? 1 1 ? 1 C22 C 13 147.15 ? ? 1 ? ? ? ? ? A5 ? bmse010125 1
30 ? ? 1 1 ? 1 C23 C 13 147.29 ? ? 1 ? ? ? ? ? C3 ? bmse010125 1
31 ? ? 1 1 ? 1 C24 C 13 147.29 ? ? 1 ? ? ? ? ? C5 ? bmse010125 1
32 ? ? 1 1 ? 1 C25 C 13 153.55 ? ? 1 ? ? ? ? ? B3 ? bmse010125 1
33 ? ? 1 1 ? 1 C26 C 13 153.55 ? ? 1 ? ? ? ? ? B5 ? bmse010125 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 3 bmse010125 1
1 4 bmse010125 1
1 5 bmse010125 1
1 6 bmse010125 1
1 7 bmse010125 1
1 8 bmse010125 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 bmse010125
_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 bmse010125 2
3 '1D 13C' 2 $sample_2 bmse010125 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 ? ? bmse010125 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 C20 C 13 55.27 ? ? 1 ? ? ? ? ? BB ? bmse010125 2
2 ? ? 1 1 ? 1 C19 C 13 55.42 ? ? 1 ? ? ? ? ? CB ? bmse010125 2
3 ? ? 1 1 ? 1 C1 C 13 56.63 ? ? 1 ? ? ? ? ? OMe ? bmse010125 2
4 ? ? 1 1 ? 1 C2 C 13 56.63 ? ? 1 ? ? ? ? ? OMe ? bmse010125 2
5 ? ? 1 1 ? 1 C3 C 13 56.63 ? ? 1 ? ? ? ? ? OMe ? bmse010125 2
6 ? ? 1 1 ? 1 C4 C 13 56.63 ? ? 1 ? ? ? ? ? OMe ? bmse010125 2
7 ? ? 1 1 ? 1 C5 C 13 56.63 ? ? 1 ? ? ? ? ? OMe ? bmse010125 2
8 ? ? 1 1 ? 1 C6 C 13 56.63 ? ? 1 ? ? ? ? ? OMe ? bmse010125 2
9 ? ? 1 1 ? 1 C13 C 13 61.03 ? ? 1 ? ? ? ? ? G ? bmse010125 2
10 ? ? 1 1 ? 1 C14 C 13 72.40 ? ? 1 ? ? ? ? ? CG ? bmse010125 2
11 ? ? 1 1 ? 1 C15 C 13 72.61 ? ? 1 ? ? ? ? ? BG ? bmse010125 2
12 ? ? 1 1 ? 1 C28 C 13 73.63 ? ? 1 ? ? ? ? ? A ? bmse010125 2
13 ? ? 1 1 ? 1 C32 C 13 86.61 ? ? 1 ? ? ? ? ? BA ? bmse010125 2
14 ? ? 1 1 ? 1 C31 C 13 86.73 ? ? 1 ? ? ? ? ? CA ? bmse010125 2
15 ? ? 1 1 ? 1 C27 C 13 87.87 ? ? 1 ? ? ? ? ? B ? bmse010125 2
16 ? ? 1 1 ? 1 C11 C 13 104.10 ? ? 1 ? ? ? ? ? B2 ? bmse010125 2
17 ? ? 1 1 ? 1 C12 C 13 104.10 ? ? 1 ? ? ? ? ? B6 ? bmse010125 2
18 ? ? 1 1 ? 1 C9 C 13 104.51 ? ? 1 ? ? ? ? ? C2 ? bmse010125 2
19 ? ? 1 1 ? 1 C10 C 13 104.51 ? ? 1 ? ? ? ? ? C6 ? bmse010125 2
20 ? ? 1 1 ? 1 C7 C 13 104.91 ? ? 1 ? ? ? ? ? A2 ? bmse010125 2
21 ? ? 1 1 ? 1 C8 C 13 104.91 ? ? 1 ? ? ? ? ? A6 ? bmse010125 2
22 ? ? 1 1 ? 1 C16 C 13 132.73 ? ? 1 ? ? ? ? ? A1 ? bmse010125 2
23 ? ? 1 1 ? 1 C17 C 13 133.13 ? ? 1 ? ? ? ? ? C1 ? bmse010125 2
24 ? ? 1 1 ? 1 C18 C 13 135.86 ? ? 1 ? ? ? ? ? B1 ? bmse010125 2
25 ? ? 1 1 ? 1 C29 C 13 135.86 ? ? 1 ? ? ? ? ? A4 ? bmse010125 2
26 ? ? 1 1 ? 1 C33 C 13 136.23 ? ? 1 ? ? ? ? ? C4 ? bmse010125 2
27 ? ? 1 1 ? 1 C30 C 13 139.07 ? ? 1 ? ? ? ? ? B4 ? bmse010125 2
28 ? ? 1 1 ? 1 C21 C 13 148.38 ? ? 1 ? ? ? ? ? A3 ? bmse010125 2
29 ? ? 1 1 ? 1 C22 C 13 148.38 ? ? 1 ? ? ? ? ? A5 ? bmse010125 2
30 ? ? 1 1 ? 1 C23 C 13 148.68 ? ? 1 ? ? ? ? ? C3 ? bmse010125 2
31 ? ? 1 1 ? 1 C24 C 13 148.68 ? ? 1 ? ? ? ? ? C5 ? bmse010125 2
32 ? ? 1 1 ? 1 C25 C 13 154.16 ? ? 1 ? ? ? ? ? B3 ? bmse010125 2
33 ? ? 1 1 ? 1 C26 C 13 154.16 ? ? 1 ? ? ? ? ? B5 ? bmse010125 2
34 ? ? 1 1 ? 1 H78 H 1 3.12 ? ? 1 ? ? ? ? ? BB ? bmse010125 2
35 ? ? 1 1 ? 1 H77 H 1 3.12 ? ? 1 ? ? ? ? ? CB ? bmse010125 2
36 ? ? 1 1 ? 1 H47 H 1 3.80 ? ? 4 ? ? ? ? ? OMe ? bmse010125 2
37 ? ? 1 1 ? 1 H48 H 1 3.80 ? ? 4 ? ? ? ? ? OMe ? bmse010125 2
38 ? ? 1 1 ? 1 H49 H 1 3.80 ? ? 4 ? ? ? ? ? OMe ? bmse010125 2
39 ? ? 1 1 ? 1 H51 H 1 3.80 ? ? 4 ? ? ? ? ? OMe ? bmse010125 2
40 ? ? 1 1 ? 1 H50 H 1 3.80 ? ? 4 ? ? ? ? ? OMe ? bmse010125 2
41 ? ? 1 1 ? 1 H52 H 1 3.80 ? ? 4 ? ? ? ? ? OMe ? bmse010125 2
42 ? ? 1 1 ? 1 H53 H 1 3.82 ? ? 4 ? ? ? ? ? OMe ? bmse010125 2
43 ? ? 1 1 ? 1 H54 H 1 3.82 ? ? 4 ? ? ? ? ? OMe ? bmse010125 2
44 ? ? 1 1 ? 1 H55 H 1 3.82 ? ? 4 ? ? ? ? ? OMe ? bmse010125 2
45 ? ? 1 1 ? 1 H56 H 1 3.82 ? ? 4 ? ? ? ? ? OMe ? bmse010125 2
46 ? ? 1 1 ? 1 H57 H 1 3.82 ? ? 4 ? ? ? ? ? OMe ? bmse010125 2
47 ? ? 1 1 ? 1 H58 H 1 3.82 ? ? 4 ? ? ? ? ? OMe ? bmse010125 2
48 ? ? 1 1 ? 1 H61 H 1 3.88 ? ? 4 ? ? ? ? ? OMe ? bmse010125 2
49 ? ? 1 1 ? 1 H59 H 1 3.88 ? ? 4 ? ? ? ? ? OMe ? bmse010125 2
50 ? ? 1 1 ? 1 H60 H 1 3.88 ? ? 4 ? ? ? ? ? OMe ? bmse010125 2
51 ? ? 1 1 ? 1 H63 H 1 3.88 ? ? 4 ? ? ? ? ? OMe ? bmse010125 2
52 ? ? 1 1 ? 1 H64 H 1 3.88 ? ? 4 ? ? ? ? ? OMe ? bmse010125 2
53 ? ? 1 1 ? 1 H62 H 1 3.88 ? ? 4 ? ? ? ? ? OMe ? bmse010125 2
54 ? ? 1 1 ? 1 H82 H 1 4.68 ? ? 1 ? ? ? ? ? BA ? bmse010125 2
55 ? ? 1 1 ? 1 H81 H 1 4.74 ? ? 1 ? ? ? ? ? CA ? bmse010125 2
56 ? ? 1 1 ? 1 H80 H 1 4.99 ? ? 1 ? ? ? ? ? A ? bmse010125 2
57 ? ? 1 1 ? 1 H69 H 1 6.69 ? ? 1 ? ? ? ? ? B2 ? bmse010125 2
58 ? ? 1 1 ? 1 H70 H 1 6.69 ? ? 1 ? ? ? ? ? B6 ? bmse010125 2
59 ? ? 1 1 ? 1 H67 H 1 6.71 ? ? 1 ? ? ? ? ? C2 ? bmse010125 2
60 ? ? 1 1 ? 1 H68 H 1 6.71 ? ? 1 ? ? ? ? ? C6 ? bmse010125 2
61 ? ? 1 1 ? 1 H65 H 1 6.78 ? ? 1 ? ? ? ? ? A2 ? bmse010125 2
62 ? ? 1 1 ? 1 H66 H 1 6.78 ? ? 1 ? ? ? ? ? A6 ? bmse010125 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 36 bmse010125 2
1 37 bmse010125 2
1 38 bmse010125 2
1 39 bmse010125 2
1 40 bmse010125 2
1 41 bmse010125 2
1 42 bmse010125 2
1 43 bmse010125 2
1 44 bmse010125 2
1 45 bmse010125 2
1 46 bmse010125 2
1 47 bmse010125 2
1 48 bmse010125 2
1 49 bmse010125 2
1 50 bmse010125 2
1 51 bmse010125 2
1 52 bmse010125 2
1 53 bmse010125 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 bmse010125
_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 bmse010125 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 ? ? bmse010125 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 C20 C 13 53.59 ? ? 1 ? ? ? ? ? BB ? bmse010125 3
2 ? ? 1 1 ? 1 C19 C 13 53.73 ? ? 1 ? ? ? ? ? CB ? bmse010125 3
3 ? ? 1 1 ? 1 C1 C 13 55.88 ? ? 4 ? ? ? ? ? OMe ? bmse010125 3
4 ? ? 1 1 ? 1 C2 C 13 55.88 ? ? 4 ? ? ? ? ? OMe ? bmse010125 3
5 ? ? 1 1 ? 1 C3 C 13 56.01 ? ? 4 ? ? ? ? ? OMe ? bmse010125 3
6 ? ? 1 1 ? 1 C4 C 13 56.01 ? ? 4 ? ? ? ? ? OMe ? bmse010125 3
7 ? ? 1 1 ? 1 C5 C 13 56.01 ? ? 4 ? ? ? ? ? OMe ? bmse010125 3
8 ? ? 1 1 ? 1 C6 C 13 56.01 ? ? 4 ? ? ? ? ? OMe ? bmse010125 3
9 ? ? 1 1 ? 1 C13 C 13 59.90 ? ? 1 ? ? ? ? ? G ? bmse010125 3
10 ? ? 1 1 ? 1 C14 C 13 71.10 ? ? 1 ? ? ? ? ? CG ? bmse010125 3
11 ? ? 1 1 ? 1 C15 C 13 71.26 ? ? 1 ? ? ? ? ? BG ? bmse010125 3
12 ? ? 1 1 ? 1 C28 C 13 72.38 ? ? 1 ? ? ? ? ? A ? bmse010125 3
13 ? ? 1 1 ? 1 C32 C 13 85.10 ? ? 1 ? ? ? ? ? BA ? bmse010125 3
14 ? ? 1 1 ? 1 C31 C 13 85.30 ? ? 1 ? ? ? ? ? CA ? bmse010125 3
15 ? ? 1 1 ? 1 C27 C 13 86.20 ? ? 1 ? ? ? ? ? B ? bmse010125 3
16 ? ? 1 1 ? 1 C11 C 13 103.28 ? ? 1 ? ? ? ? ? B2 ? bmse010125 3
17 ? ? 1 1 ? 1 C12 C 13 103.28 ? ? 1 ? ? ? ? ? B6 ? bmse010125 3
18 ? ? 1 1 ? 1 C9 C 13 103.65 ? ? 1 ? ? ? ? ? C2 ? bmse010125 3
19 ? ? 1 1 ? 1 C10 C 13 103.65 ? ? 1 ? ? ? ? ? C6 ? bmse010125 3
20 ? ? 1 1 ? 1 C7 C 13 104.29 ? ? 1 ? ? ? ? ? A2 ? bmse010125 3
21 ? ? 1 1 ? 1 C8 C 13 104.29 ? ? 1 ? ? ? ? ? A6 ? bmse010125 3
22 ? ? 1 1 ? 1 C16 C 13 131.36 ? ? 1 ? ? ? ? ? A1 ? bmse010125 3
23 ? ? 1 1 ? 1 C17 C 13 132.42 ? ? 1 ? ? ? ? ? C1 ? bmse010125 3
24 ? ? 1 1 ? 1 C18 C 13 134.42 ? ? 1 ? ? ? ? ? B1 ? bmse010125 3
25 ? ? 1 1 ? 1 C29 C 13 134.86 ? ? 1 ? ? ? ? ? A4 ? bmse010125 3
26 ? ? 1 1 ? 1 C33 C 13 134.86 ? ? 1 ? ? ? ? ? C4 ? bmse010125 3
27 ? ? 1 1 ? 1 C30 C 13 136.79 ? ? 1 ? ? ? ? ? B4 ? bmse010125 3
28 ? ? 1 1 ? 1 C21 C 13 147.40 ? ? 1 ? ? ? ? ? A3 ? bmse010125 3
29 ? ? 1 1 ? 1 C22 C 13 147.40 ? ? 1 ? ? ? ? ? A5 ? bmse010125 3
30 ? ? 1 1 ? 1 C23 C 13 147.88 ? ? 1 ? ? ? ? ? C3 ? bmse010125 3
31 ? ? 1 1 ? 1 C24 C 13 147.88 ? ? 1 ? ? ? ? ? C5 ? bmse010125 3
32 ? ? 1 1 ? 1 C25 C 13 152.55 ? ? 1 ? ? ? ? ? B3 ? bmse010125 3
33 ? ? 1 1 ? 1 C26 C 13 152.55 ? ? 1 ? ? ? ? ? B5 ? bmse010125 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 3 bmse010125 3
1 4 bmse010125 3
1 5 bmse010125 3
1 6 bmse010125 3
1 7 bmse010125 3
1 8 bmse010125 3
stop_
save_