###################################
# 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 bmse010471
_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 bmse010471 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 ? ? bmse010471 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 C12 C 13 49.99 ? ? 1 ? ? ? BB ? bmse010471 1
2 1 1 1 C17 C 13 53.31 ? ? 1 ? ? ? B ? bmse010471 1
3 1 1 1 C2 C 13 56.02 ? ? 1 ? ? ? A3OMe ? bmse010471 1
4 1 1 1 C1 C 13 56.08 ? ? 1 ? ? ? B3OMe ? bmse010471 1
5 1 1 1 C9 C 13 72.70 ? ? 1 ? ? ? BG ? bmse010471 1
6 1 1 1 C19 C 13 83.38 ? ? 1 ? ? ? A ? bmse010471 1
7 1 1 1 C18 C 13 84.59 ? ? 1 ? ? ? BA ? bmse010471 1
8 1 1 1 C8 C 13 107.77 ? ? 1 ? ? ? A2 ? bmse010471 1
9 1 1 1 C7 C 13 108.11 ? ? 1 ? ? ? B2 ? bmse010471 1
10 1 1 1 C6 C 13 114.42 ? ? 1 ? ? ? A5 ? bmse010471 1
11 1 1 1 C5 C 13 114.71 ? ? 1 ? ? ? B5 ? bmse010471 1
12 1 1 1 C4 C 13 118.02 ? ? 1 ? ? ? A6 ? bmse010471 1
13 1 1 1 C3 C 13 118.40 ? ? 1 ? ? ? B6 ? bmse010471 1
14 1 1 1 C10 C 13 131.11 ? ? 1 ? ? ? B1 ? bmse010471 1
15 1 1 1 C11 C 13 132.31 ? ? 1 ? ? ? A1 ? bmse010471 1
16 1 1 1 C14 C 13 145.34 ? ? 1 ? ? ? A4 ? bmse010471 1
17 1 1 1 C13 C 13 146.07 ? ? 1 ? ? ? B4 ? bmse010471 1
18 1 1 1 C16 C 13 146.73 ? ? 1 ? ? ? A3 ? bmse010471 1
19 1 1 1 C15 C 13 146.94 ? ? 1 ? ? ? B3 ? bmse010471 1
20 1 1 1 C20 C 13 176.92 ? ? 1 ? ? ? G ? bmse010471 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 bmse010471
_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 bmse010471 2
3 '1D 13C' 2 $sample_2 bmse010471 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 ? ? bmse010471 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 C12 C 13 50.38 ? ? 1 ? ? ? BB ? bmse010471 2
2 1 1 1 C17 C 13 53.71 ? ? 1 ? ? ? B ? bmse010471 2
3 1 1 1 C2 C 13 50.26 ? ? 1 ? ? ? A3OMe ? bmse010471 2
4 1 1 1 C1 C 13 50.34 ? ? 1 ? ? ? B3OMe ? bmse010471 2
5 1 1 1 C9 C 13 73.44 ? ? 1 ? ? ? BG ? bmse010471 2
6 1 1 1 C19 C 13 84.43 ? ? 1 ? ? ? A ? bmse010471 2
7 1 1 1 C18 C 13 85.78 ? ? 1 ? ? ? BA ? bmse010471 2
8 1 1 1 C8 C 13 110.35 ? ? 1 ? ? ? A2 ? bmse010471 2
9 1 1 1 C7 C 13 110.45 ? ? 1 ? ? ? B2 ? bmse010471 2
10 1 1 1 C6 C 13 115.64 ? ? 1 ? ? ? A5 ? bmse010471 2
11 1 1 1 C5 C 13 115.87 ? ? 1 ? ? ? B5 ? bmse010471 2
12 1 1 1 C4 C 13 119.30 ? ? 1 ? ? ? A6 ? bmse010471 2
13 1 1 1 C3 C 13 119.66 ? ? 1 ? ? ? B6 ? bmse010471 2
14 1 1 1 C10 C 13 132.47 ? ? 1 ? ? ? B1 ? bmse010471 2
15 1 1 1 C11 C 13 133.17 ? ? 1 ? ? ? A1 ? bmse010471 2
16 1 1 1 C14 C 13 147.12 ? ? 1 ? ? ? A4 ? bmse010471 2
17 1 1 1 C13 C 13 147.80 ? ? 1 ? ? ? B4 ? bmse010471 2
18 1 1 1 C16 C 13 148.35 ? ? 1 ? ? ? A3 ? bmse010471 2
19 1 1 1 C15 C 13 148.63 ? ? 1 ? ? ? B3 ? bmse010471 2
20 1 1 1 C20 C 13 177.72 ? ? 1 ? ? ? G ? bmse010471 2
21 1 1 1 H43 H 1 3.65 ? ? 1 ? ? ? B ? bmse010471 2
22 1 1 1 H42 H 1 3.39 ? ? 1 ? ? ? BB ? bmse010471 2
23 1 1 1 H45 H 1 5.20 ? ? 1 ? ? ? A ? bmse010471 2
24 1 1 1 H44 H 1 5.39 ? ? 1 ? ? ? BA ? bmse010471 2
25 1 1 1 H40 H 1 4.30 ? ? 2 ? ? ? BGcis ? bmse010471 2
26 1 1 1 H41 H 1 4.02 ? ? 2 ? ? ? BGtrans ? bmse010471 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 bmse010471
_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 bmse010471 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 ? ? bmse010471 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 C12 C 13 48.62 ? ? 1 ? ? ? BB ? bmse010471 3
2 1 1 1 C17 C 13 52.32 ? ? 1 ? ? ? B ? bmse010471 3
3 1 1 1 C2 C 13 55.61 ? ? 1 ? ? ? A3OMe ? bmse010471 3
4 1 1 1 C1 C 13 55.71 ? ? 1 ? ? ? B3OMe ? bmse010471 3
5 1 1 1 C9 C 13 72.15 ? ? 1 ? ? ? BG ? bmse010471 3
6 1 1 1 C19 C 13 82.91 ? ? 1 ? ? ? A ? bmse010471 3
7 1 1 1 C18 C 13 84.83 ? ? 1 ? ? ? BA ? bmse010471 3
8 1 1 1 C8 C 13 110.30 ? ? 1 ? ? ? A2 ? bmse010471 3
9 1 1 1 C7 C 13 110.54 ? ? 1 ? ? ? B2 ? bmse010471 3
10 1 1 1 C6 C 13 115.16 ? ? 1 ? ? ? A5 ? bmse010471 3
11 1 1 1 C5 C 13 115.34 ? ? 1 ? ? ? B5 ? bmse010471 3
12 1 1 1 C4 C 13 118.50 ? ? 1 ? ? ? A6 ? bmse010471 3
13 1 1 1 C3 C 13 118.88 ? ? 1 ? ? ? B6 ? bmse010471 3
14 1 1 1 C10 C 13 130.58 ? ? 1 ? ? ? B1 ? bmse010471 3
15 1 1 1 C11 C 13 131.08 ? ? 1 ? ? ? A1 ? bmse010471 3
16 1 1 1 C14 C 13 146.19 ? ? 1 ? ? ? A4 ? bmse010471 3
17 1 1 1 C13 C 13 146.85 ? ? 1 ? ? ? B4 ? bmse010471 3
18 1 1 1 C16 C 13 147.55 ? ? 1 ? ? ? A3 ? bmse010471 3
19 1 1 1 C15 C 13 147.73 ? ? 1 ? ? ? B3 ? bmse010471 3
20 1 1 1 C20 C 13 177.14 ? ? 1 ? ? ? G ? bmse010471 3
stop_
save_