###################################
# 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 bmse010228
_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 bmse010228 1
2 '1D 13C' 1 $sample_1 bmse010228 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 ? ? bmse010228 1
stop_
loop_
_Atom_chem_shift.ID
_Atom_chem_shift.Entity_ID
_Atom_chem_shift.Comp_index_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.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 C2 C 13 17.60 ? ? 1 ? ? ? G ? bmse010228 1
2 1 1 1 C1 C 13 18.34 ? ? 1 ? ? ? BG ? bmse010228 1
3 1 1 1 C12 C 13 45.62 ? ? 1 ? ? ? B ? bmse010228 1
4 1 1 1 C3 C 13 55.97 ? ? 1 ? ? ? OMe ? bmse010228 1
5 1 1 1 C4 C 13 55.97 ? ? 1 ? ? ? OMe ? bmse010228 1
6 1 1 1 C19 C 13 93.76 ? ? 1 ? ? ? A ? bmse010228 1
7 1 1 1 C11 C 13 108.97 ? ? 1 ? ? ? A2 ? bmse010228 1
8 1 1 1 C10 C 13 109.40 ? ? 1 ? ? ? B2 ? bmse010228 1
9 1 1 1 C8 C 13 113.36 ? ? 1 ? ? ? A5 ? bmse010228 1
10 1 1 1 C9 C 13 114.14 ? ? 1 ? ? ? B6 ? bmse010228 1
11 1 1 1 C7 C 13 119.91 ? ? 1 ? ? ? A6 ? bmse010228 1
12 1 1 1 C5 C 13 123.41 ? ? 1 ? ? ? BB ? bmse010228 1
13 1 1 1 C6 C 13 130.98 ? ? 1 ? ? ? BA ? bmse010228 1
14 1 1 1 C14 C 13 132.11 ? ? 1 ? ? ? A1 ? bmse010228 1
15 1 1 1 C15 C 13 132.22 ? ? 1 ? ? ? B5 ? bmse010228 1
16 1 1 1 C13 C 13 133.30 ? ? 1 ? ? ? B1 ? bmse010228 1
17 1 1 1 C20 C 13 144.15 ? ? 1 ? ? ? B4 ? bmse010228 1
18 1 1 1 C16 C 13 145.82 ? ? 1 ? ? ? A4 ? bmse010228 1
19 1 1 1 C18 C 13 146.62 ? ? 1 ? ? ? B3 ? bmse010228 1
20 1 1 1 C17 C 13 146.71 ? ? 1 ? ? ? A3 ? bmse010228 1
21 1 1 1 H30 H 1 1.37 ? ? 1 ? ? ? G ? bmse010228 1
22 1 1 1 H29 H 1 1.37 ? ? 1 ? ? ? G ? bmse010228 1
23 1 1 1 H28 H 1 1.37 ? ? 1 ? ? ? G ? bmse010228 1
24 1 1 1 H25 H 1 1.87 ? ? 1 ? ? ? BG ? bmse010228 1
25 1 1 1 H26 H 1 1.87 ? ? 1 ? ? ? BG ? bmse010228 1
26 1 1 1 H27 H 1 1.87 ? ? 1 ? ? ? BG ? bmse010228 1
27 1 1 1 H44 H 1 3.44 ? ? 1 ? ? ? B ? bmse010228 1
28 1 1 1 H31 H 1 3.85 ? ? 4 ? ? ? OMe ? bmse010228 1
29 1 1 1 H32 H 1 3.85 ? ? 4 ? ? ? OMe ? bmse010228 1
30 1 1 1 H33 H 1 3.85 ? ? 4 ? ? ? OMe ? bmse010228 1
31 1 1 1 H34 H 1 3.88 ? ? 4 ? ? ? OMe ? bmse010228 1
32 1 1 1 H35 H 1 3.88 ? ? 4 ? ? ? OMe ? bmse010228 1
33 1 1 1 H36 H 1 3.88 ? ? 4 ? ? ? OMe ? bmse010228 1
34 1 1 1 H45 H 1 5.09 ? ? 1 ? ? ? A ? bmse010228 1
35 1 1 1 H37 H 1 6.11 ? ? 1 ? ? ? BB ? bmse010228 1
36 1 1 1 H38 H 1 6.36 ? ? 1 ? ? ? BA ? bmse010228 1
37 1 1 1 H42 H 1 6.76 ? ? 1 ? ? ? B2 ? bmse010228 1
38 1 1 1 H41 H 1 6.78 ? ? 1 ? ? ? B6 ? bmse010228 1
39 1 1 1 H40 H 1 6.88 ? ? 1 ? ? ? A5 ? bmse010228 1
40 1 1 1 H39 H 1 6.80 ? ? 1 ? ? ? A6 ? bmse010228 1
41 1 1 1 H43 H 1 6.97 ? ? 1 ? ? ? A2 ? bmse010228 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 28 bmse010228 1
1 29 bmse010228 1
1 30 bmse010228 1
1 31 bmse010228 1
1 32 bmse010228 1
1 33 bmse010228 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 bmse010228
_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 13C' 2 $sample_2 bmse010228 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 ? ? bmse010228 2
stop_
loop_
_Atom_chem_shift.ID
_Atom_chem_shift.Entity_ID
_Atom_chem_shift.Comp_index_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.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 C2 C 13 17.86 ? ? 1 ? ? ? G ? bmse010228 2
2 1 1 1 C1 C 13 18.42 ? ? 1 ? ? ? BG ? bmse010228 2
3 1 1 1 C12 C 13 46.21 ? ? 1 ? ? ? B ? bmse010228 2
4 1 1 1 C3 C 13 56.25 ? ? 4 ? ? ? OMe ? bmse010228 2
5 1 1 1 C4 C 13 56.33 ? ? 4 ? ? ? OMe ? bmse010228 2
6 1 1 1 C19 C 13 93.96 ? ? 1 ? ? ? A ? bmse010228 2
7 1 1 1 C11 C 13 110.66 ? ? 1 ? ? ? A2 ? bmse010228 2
8 1 1 1 C10 C 13 111.06 ? ? 1 ? ? ? B2 ? bmse010228 2
9 1 1 1 C8 C 13 114.30 ? ? 1 ? ? ? A5 ? bmse010228 2
10 1 1 1 C9 C 13 115.55 ? ? 1 ? ? ? B6 ? bmse010228 2
11 1 1 1 C7 C 13 120.21 ? ? 1 ? ? ? A6 ? bmse010228 2
12 1 1 1 C5 C 13 123.22 ? ? 1 ? ? ? BB ? bmse010228 2
13 1 1 1 C6 C 13 132.05 ? ? 1 ? ? ? BA ? bmse010228 2
14 1 1 1 C14 C 13 132.81 ? ? 1 ? ? ? A1 ? bmse010228 2
15 1 1 1 C15 C 13 132.83 ? ? 1 ? ? ? B5 ? bmse010228 2
16 1 1 1 C13 C 13 134.43 ? ? 1 ? ? ? B1 ? bmse010228 2
17 1 1 1 C20 C 13 145.03 ? ? 1 ? ? ? B4 ? bmse010228 2
18 1 1 1 C16 C 13 147.53 ? ? 1 ? ? ? A4 ? bmse010228 2
19 1 1 1 C18 C 13 147.72 ? ? 1 ? ? ? B3 ? bmse010228 2
20 1 1 1 C17 C 13 148.36 ? ? 1 ? ? ? A3 ? bmse010228 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 4 bmse010228 2
1 5 bmse010228 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 bmse010228
_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 bmse010228 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 ? ? bmse010228 3
stop_
loop_
_Atom_chem_shift.ID
_Atom_chem_shift.Entity_ID
_Atom_chem_shift.Comp_index_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.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 C2 C 13 17.25 ? ? 1 ? ? ? G ? bmse010228 3
2 1 1 1 C1 C 13 18.06 ? ? 1 ? ? ? BG ? bmse010228 3
3 1 1 1 C12 C 13 44.51 ? ? 1 ? ? ? B ? bmse010228 3
4 1 1 1 C3 C 13 55.59 ? ? 4 ? ? ? OMe ? bmse010228 3
5 1 1 1 C4 C 13 55.61 ? ? 4 ? ? ? OMe ? bmse010228 3
6 1 1 1 C19 C 13 92.55 ? ? 1 ? ? ? A ? bmse010228 3
7 1 1 1 C11 C 13 109.74 ? ? 1 ? ? ? A2 ? bmse010228 3
8 1 1 1 C10 C 13 110.58 ? ? 1 ? ? ? B2 ? bmse010228 3
9 1 1 1 C8 C 13 113.29 ? ? 1 ? ? ? A5 ? bmse010228 3
10 1 1 1 C9 C 13 115.23 ? ? 1 ? ? ? B6 ? bmse010228 3
11 1 1 1 C7 C 13 119.25 ? ? 1 ? ? ? A6 ? bmse010228 3
12 1 1 1 C5 C 13 122.60 ? ? 1 ? ? ? BB ? bmse010228 3
13 1 1 1 C6 C 13 130.68 ? ? 1 ? ? ? BA ? bmse010228 3
14 1 1 1 C14 C 13 130.93 ? ? 1 ? ? ? A1 ? bmse010228 3
15 1 1 1 C15 C 13 131.39 ? ? 1 ? ? ? B5 ? bmse010228 3
16 1 1 1 C13 C 13 133.30 ? ? 1 ? ? ? B1 ? bmse010228 3
17 1 1 1 C20 C 13 143.61 ? ? 1 ? ? ? B4 ? bmse010228 3
18 1 1 1 C16 C 13 146.07 ? ? 1 ? ? ? A4 ? bmse010228 3
19 1 1 1 C18 C 13 146.71 ? ? 1 ? ? ? B3 ? bmse010228 3
20 1 1 1 C17 C 13 147.59 ? ? 1 ? ? ? A3 ? bmse010228 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 4 bmse010228 3
1 5 bmse010228 3
stop_
save_