###################################
# 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 30283
_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.Chem_shift_1H_err .
_Assigned_chem_shift_list.Chem_shift_13C_err .
_Assigned_chem_shift_list.Chem_shift_15N_err .
_Assigned_chem_shift_list.Chem_shift_31P_err .
_Assigned_chem_shift_list.Chem_shift_2H_err .
_Assigned_chem_shift_list.Chem_shift_19F_err .
_Assigned_chem_shift_list.Error_derivation_method .
_Assigned_chem_shift_list.Details .
_Assigned_chem_shift_list.Text_data_format .
_Assigned_chem_shift_list.Text_data .
loop_
_Chem_shift_experiment.Experiment_ID
_Chem_shift_experiment.Experiment_name
_Chem_shift_experiment.Sample_ID
_Chem_shift_experiment.Sample_label
_Chem_shift_experiment.Sample_state
_Chem_shift_experiment.Entry_ID
_Chem_shift_experiment.Assigned_chem_shift_list_ID
1 '2D 1H-1H NOESY' . . . 30283 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.Ambiguity_set_ID
_Atom_chem_shift.Occupancy
_Atom_chem_shift.Resonance_ID
_Atom_chem_shift.Auth_entity_assembly_ID
_Atom_chem_shift.Auth_asym_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 G H1' H 1 5.720 0.000 . . . 5 . . A 1 G H1' . 30283 1
2 . 1 1 1 1 G H2' H 1 4.832 0.000 . . . 9 . . A 1 G H2' . 30283 1
3 . 1 1 1 1 G H3' H 1 4.675 0.000 . . . 7 . . A 1 G H3' . 30283 1
4 . 1 1 1 1 G H4' H 1 4.398 0.000 . . . 5 . . A 1 G H4' . 30283 1
5 . 1 1 1 1 G H5' H 1 4.043 0.000 . . . 6 . . A 1 G H5' . 30283 1
6 . 1 1 1 1 G H5'' H 1 3.929 0.000 . . . 6 . . A 1 G H5'' . 30283 1
7 . 1 1 1 1 G H8 H 1 8.065 0.000 . . . 8 . . A 1 G H8 . 30283 1
8 . 1 1 2 2 A H1' H 1 6.099 0.000 . . . 6 . . A 2 A H1' . 30283 1
9 . 1 1 2 2 A H2 H 1 7.947 0.000 . . . 4 . . A 2 A H2 . 30283 1
10 . 1 1 2 2 A H2' H 1 4.560 0.000 . . . 7 . . A 2 A H2' . 30283 1
11 . 1 1 2 2 A H8 H 1 8.190 0.000 . . . 10 . . A 2 A H8 . 30283 1
12 . 1 1 3 3 C H1' H 1 5.466 0.000 . . . 7 . . A 3 C H1' . 30283 1
13 . 1 1 3 3 C H2' H 1 4.280 0.000 . . . 3 . . A 3 C H2' . 30283 1
14 . 1 1 3 3 C H5 H 1 5.212 0.000 . . . 9 . . A 3 C H5 . 30283 1
15 . 1 1 3 3 C H6 H 1 7.582 0.000 . . . 10 . . A 3 C H6 . 30283 1
16 . 1 1 4 4 C H5 H 1 5.435 0.000 . . . 2 . . A 4 C H5 . 30283 1
17 . 1 1 4 4 C H6 H 1 7.631 0.000 . . . 5 . . A 4 C H6 . 30283 1
18 . 1 1 5 5 U H1' H 1 5.448 0.000 . . . 2 . . A 5 U H1' . 30283 1
19 . 1 1 6 6 G H1' H 1 5.757 0.000 . . . 4 . . A 6 G H1' . 30283 1
20 . 1 1 6 6 G H2' H 1 4.561 0.000 . . . 7 . . A 6 G H2' . 30283 1
21 . 1 1 6 6 G H8 H 1 7.827 0.000 . . . 9 . . A 6 G H8 . 30283 1
22 . 1 1 7 7 C H1' H 1 5.504 0.000 . . . 4 . . A 7 C H1' . 30283 1
23 . 1 1 7 7 C H5 H 1 5.221 0.000 . . . 6 . . A 7 C H5 . 30283 1
24 . 1 1 7 7 C H6 H 1 7.531 0.000 . . . 8 . . A 7 C H6 . 30283 1
25 . 1 1 8 8 U H1' H 1 5.486 0.000 . . . 2 . . A 8 U H1' . 30283 1
26 . 1 1 8 8 U H6 H 1 7.636 0.000 . . . 7 . . A 8 U H6 . 30283 1
27 . 1 1 9 9 G H1' H 1 5.765 0.000 . . . 6 . . A 9 G H1' . 30283 1
28 . 1 1 9 9 G H2' H 1 4.562 0.000 . . . 7 . . A 9 G H2' . 30283 1
29 . 1 1 9 9 G H8 H 1 7.837 0.000 . . . 8 . . A 9 G H8 . 30283 1
30 . 1 1 10 10 C H1' H 1 5.512 0.000 . . . 6 . . A 10 C H1' . 30283 1
31 . 1 1 10 10 C H5 H 1 5.247 0.000 . . . 12 . . A 10 C H5 . 30283 1
32 . 1 1 10 10 C H6 H 1 7.549 0.000 . . . 8 . . A 10 C H6 . 30283 1
33 . 1 1 11 11 U H1' H 1 5.495 0.000 . . . 3 . . A 11 U H1' . 30283 1
34 . 1 1 11 11 U H5 H 1 5.448 0.000 . . . 2 . . A 11 U H5 . 30283 1
35 . 1 1 11 11 U H6 H 1 7.651 0.000 . . . 7 . . A 11 U H6 . 30283 1
36 . 1 1 12 12 G H1' H 1 5.829 0.000 . . . 6 . . A 12 G H1' . 30283 1
37 . 1 1 12 12 G H2' H 1 4.693 0.000 . . . 4 . . A 12 G H2' . 30283 1
38 . 1 1 12 12 G H3' H 1 4.639 0.000 . . . 3 . . A 12 G H3' . 30283 1
39 . 1 1 12 12 G H4' H 1 4.444 0.000 . . . 1 . . A 12 G H4' . 30283 1
40 . 1 1 12 12 G H8 H 1 7.854 0.000 . . . 9 . . A 12 G H8 . 30283 1
41 . 1 1 13 13 G H1' H 1 5.739 0.000 . . . 5 . . A 13 G H1' . 30283 1
42 . 1 1 13 13 G H2' H 1 4.491 0.000 . . . 6 . . A 13 G H2' . 30283 1
43 . 1 1 13 13 G H8 H 1 7.261 0.000 . . . 11 . . A 13 G H8 . 30283 1
44 . 1 1 14 14 U H1' H 1 5.602 0.000 . . . 8 . . A 14 U H1' . 30283 1
45 . 1 1 14 14 U H2' H 1 4.321 0.000 . . . 5 . . A 14 U H2' . 30283 1
46 . 1 1 14 14 U H3' H 1 4.491 0.000 . . . 4 . . A 14 U H3' . 30283 1
47 . 1 1 14 14 U H5 H 1 5.075 0.000 . . . 7 . . A 14 U H5 . 30283 1
48 . 1 1 14 14 U H6 H 1 7.795 0.000 . . . 8 . . A 14 U H6 . 30283 1
49 . 1 1 15 15 C H1' H 1 5.874 0.000 . . . 5 . . A 15 C H1' . 30283 1
50 . 1 1 15 15 C H2' H 1 3.993 0.000 . . . 3 . . A 15 C H2' . 30283 1
51 . 1 1 15 15 C H3' H 1 4.193 0.000 . . . 3 . . A 15 C H3' . 30283 1
52 . 1 1 15 15 C H5 H 1 5.685 0.000 . . . 7 . . A 15 C H5 . 30283 1
53 . 1 1 15 15 C H6 H 1 7.761 0.000 . . . 8 . . A 15 C H6 . 30283 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 30283
_Assigned_chem_shift_list.ID 2
_Assigned_chem_shift_list.Sample_condition_list_ID 2
_Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_2
_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.Chem_shift_1H_err .
_Assigned_chem_shift_list.Chem_shift_13C_err .
_Assigned_chem_shift_list.Chem_shift_15N_err .
_Assigned_chem_shift_list.Chem_shift_31P_err .
_Assigned_chem_shift_list.Chem_shift_2H_err .
_Assigned_chem_shift_list.Chem_shift_19F_err .
_Assigned_chem_shift_list.Error_derivation_method .
_Assigned_chem_shift_list.Details .
_Assigned_chem_shift_list.Text_data_format .
_Assigned_chem_shift_list.Text_data .
loop_
_Chem_shift_experiment.Experiment_ID
_Chem_shift_experiment.Experiment_name
_Chem_shift_experiment.Sample_ID
_Chem_shift_experiment.Sample_label
_Chem_shift_experiment.Sample_state
_Chem_shift_experiment.Entry_ID
_Chem_shift_experiment.Assigned_chem_shift_list_ID
2 '2D 1H-1H NOESY' . . . 30283 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.Ambiguity_set_ID
_Atom_chem_shift.Occupancy
_Atom_chem_shift.Resonance_ID
_Atom_chem_shift.Auth_entity_assembly_ID
_Atom_chem_shift.Auth_asym_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 G H1 H 1 12.679 0.000 . . . 6 . . A 1 G H1 . 30283 2
2 . 1 1 2 2 A H2 H 1 7.951 0.000 . . . 6 . . A 2 A H2 . 30283 2
3 . 1 1 3 3 C H5 H 1 5.224 0.000 . . . 2 . . A 3 C H5 . 30283 2
4 . 1 1 3 3 C H6 H 1 7.605 0.000 . . . 1 . . A 3 C H6 . 30283 2
5 . 1 1 3 3 C H41 H 1 8.487 0.000 . . . 5 . . A 3 C H41 . 30283 2
6 . 1 1 3 3 C H42 H 1 7.074 0.000 . . . 8 . . A 3 C H42 . 30283 2
7 . 1 1 4 4 C H5 H 1 5.446 0.000 . . . 2 . . A 4 C H5 . 30283 2
8 . 1 1 4 4 C H6 H 1 7.646 0.000 . . . 3 . . A 4 C H6 . 30283 2
9 . 1 1 4 4 C H41 H 1 8.344 0.000 . . . 5 . . A 4 C H41 . 30283 2
10 . 1 1 4 4 C H42 H 1 6.865 0.000 . . . 6 . . A 4 C H42 . 30283 2
11 . 1 1 5 5 U H3 H 1 10.262 0.033 . . . 4 . . A 5 U H3 . 30283 2
12 . 1 1 6 6 G H1 H 1 13.368 0.000 . . . 7 . . A 6 G H1 . 30283 2
13 . 1 1 6 6 G H1' H 1 5.781 0.000 . . . 3 . . A 6 G H1' . 30283 2
14 . 1 1 6 6 G H8 H 1 7.817 0.000 . . . 1 . . A 6 G H8 . 30283 2
15 . 1 1 7 7 C H5 H 1 5.234 0.000 . . . 3 . . A 7 C H5 . 30283 2
16 . 1 1 7 7 C H6 H 1 7.581 0.005 . . . 2 . . A 7 C H6 . 30283 2
17 . 1 1 7 7 C H41 H 1 8.416 0.000 . . . 5 . . A 7 C H41 . 30283 2
18 . 1 1 7 7 C H42 H 1 6.798 0.000 . . . 5 . . A 7 C H42 . 30283 2
19 . 1 1 8 8 U H3 H 1 10.281 0.000 . . . 5 . . A 8 U H3 . 30283 2
20 . 1 1 9 9 G H1 H 1 13.368 0.000 . . . 6 . . A 9 G H1 . 30283 2
21 . 1 1 9 9 G H1' H 1 5.781 0.000 . . . 3 . . A 9 G H1' . 30283 2
22 . 1 1 9 9 G H8 H 1 7.817 0.000 . . . 1 . . A 9 G H8 . 30283 2
23 . 1 1 10 10 C H5 H 1 5.234 0.000 . . . 3 . . A 10 C H5 . 30283 2
24 . 1 1 10 10 C H6 H 1 7.581 0.005 . . . 2 . . A 10 C H6 . 30283 2
25 . 1 1 10 10 C H41 H 1 8.416 0.000 . . . 5 . . A 10 C H41 . 30283 2
26 . 1 1 10 10 C H42 H 1 6.798 0.000 . . . 5 . . A 10 C H42 . 30283 2
27 . 1 1 11 11 U H3 H 1 10.205 0.000 . . . 3 . . A 11 U H3 . 30283 2
28 . 1 1 12 12 G H1 H 1 12.913 0.000 . . . 12 . . A 12 G H1 . 30283 2
29 . 1 1 12 12 G H1' H 1 5.840 0.000 . . . 6 . . A 12 G H1' . 30283 2
30 . 1 1 12 12 G H8 H 1 7.837 0.000 . . . 3 . . A 12 G H8 . 30283 2
31 . 1 1 13 13 G H1 H 1 13.330 0.000 . . . 12 . . A 13 G H1 . 30283 2
32 . 1 1 13 13 G H1' H 1 5.762 0.000 . . . 4 . . A 13 G H1' . 30283 2
33 . 1 1 13 13 G H8 H 1 7.277 0.000 . . . 4 . . A 13 G H8 . 30283 2
34 . 1 1 14 14 U H1' H 1 5.599 0.000 . . . 2 . . A 14 U H1' . 30283 2
35 . 1 1 14 14 U H3 H 1 14.696 0.000 . . . 4 . . A 14 U H3 . 30283 2
36 . 1 1 14 14 U H5 H 1 5.072 0.000 . . . 1 . . A 14 U H5 . 30283 2
37 . 1 1 14 14 U H6 H 1 7.812 0.000 . . . 1 . . A 14 U H6 . 30283 2
38 . 1 1 15 15 C H5 H 1 5.687 0.000 . . . 6 . . A 15 C H5 . 30283 2
39 . 1 1 15 15 C H6 H 1 7.775 0.000 . . . 4 . . A 15 C H6 . 30283 2
40 . 1 1 15 15 C H41 H 1 8.487 0.000 . . . 6 . . A 15 C H41 . 30283 2
41 . 1 1 15 15 C H42 H 1 7.146 0.000 . . . 8 . . A 15 C H42 . 30283 2
stop_
save_