################################### # 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 30700 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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 'D2O 2D 1H-1H NOESY' . . . 30700 1 2 'H2O 2D 1H-1H NOESY' . . . 30700 1 3 'D2O 2D DQF-COSY' . . . 30700 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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 C H1' H 1 5.522 0.00 . . . . . . A 1 C H1' . 30700 1 2 . 1 . 1 1 1 C H2' H 1 4.420 0.00 . . . . . . A 1 C H2' . 30700 1 3 . 1 . 1 1 1 C H3' H 1 4.483 0.00 . . . . . . A 1 C H3' . 30700 1 4 . 1 . 1 1 1 C H5 H 1 5.991 0.00 . . . . . . A 1 C H5 . 30700 1 5 . 1 . 1 1 1 C H6 H 1 8.130 0.00 . . . . . . A 1 C H6 . 30700 1 6 . 1 . 1 2 2 C H1' H 1 5.587 0.00 . . . . . . A 2 C H1' . 30700 1 7 . 1 . 1 2 2 C H2' H 1 4.597 0.00 . . . . . . A 2 C H2' . 30700 1 8 . 1 . 1 2 2 C H3' H 1 4.685 0.00 . . . . . . A 2 C H3' . 30700 1 9 . 1 . 1 2 2 C H5 H 1 5.585 0.00 . . . . . . A 2 C H5 . 30700 1 10 . 1 . 1 2 2 C H6 H 1 7.971 0.00 . . . . . . A 2 C H6 . 30700 1 11 . 1 . 1 3 3 G H1' H 1 5.742 0.00 . . . . . . A 3 G H1' . 30700 1 12 . 1 . 1 3 3 G H2' H 1 4.570 0.00 . . . . . . A 3 G H2' . 30700 1 13 . 1 . 1 3 3 G H3' H 1 4.506 0.00 . . . . . . A 3 G H3' . 30700 1 14 . 1 . 1 3 3 G H8 H 1 7.645 0.00 . . . . . . A 3 G H8 . 30700 1 15 . 1 . 1 4 4 G H1' H 1 5.732 0.00 . . . . . . A 4 G H1' . 30700 1 16 . 1 . 1 4 4 G H2' H 1 4.542 0.00 . . . . . . A 4 G H2' . 30700 1 17 . 1 . 1 4 4 G H3' H 1 4.377 0.00 . . . . . . A 4 G H3' . 30700 1 18 . 1 . 1 4 4 G H8 H 1 7.221 0.00 . . . . . . A 4 G H8 . 30700 1 19 . 1 . 1 5 5 C H1' H 1 5.597 0.00 . . . . . . A 5 C H1' . 30700 1 20 . 1 . 1 5 5 C H2' H 1 4.152 0.00 . . . . . . A 5 C H2' . 30700 1 21 . 1 . 1 5 5 C H3' H 1 4.449 0.00 . . . . . . A 5 C H3' . 30700 1 22 . 1 . 1 5 5 C H5 H 1 5.308 0.00 . . . . . . A 5 C H5 . 30700 1 23 . 1 . 1 5 5 C H6 H 1 7.466 0.00 . . . . . . A 5 C H6 . 30700 1 24 . 1 . 1 6 6 A H1' H 1 6.020 0.00 . . . . . . A 6 A H1' . 30700 1 25 . 1 . 1 6 6 A H2' H 1 4.489 0.00 . . . . . . A 6 A H2' . 30700 1 26 . 1 . 1 6 6 A H3' H 1 4.812 0.00 . . . . . . A 6 A H3' . 30700 1 27 . 1 . 1 6 6 A H8 H 1 8.277 0.00 . . . . . . A 6 A H8 . 30700 1 28 . 1 . 1 7 7 G H1' H 1 5.632 0.00 . . . . . . A 7 G H1' . 30700 1 29 . 1 . 1 7 7 G H2' H 1 4.638 0.00 . . . . . . A 7 G H2' . 30700 1 30 . 1 . 1 7 7 G H3' H 1 4.510 0.00 . . . . . . A 7 G H3' . 30700 1 31 . 1 . 1 7 7 G H8 H 1 7.722 0.00 . . . . . . A 7 G H8 . 30700 1 32 . 1 . 1 8 8 U H1' H 1 5.591 0.00 . . . . . . A 8 U H1' . 30700 1 33 . 1 . 1 8 8 U H2' H 1 4.687 0.00 . . . . . . A 8 U H2' . 30700 1 34 . 1 . 1 8 8 U H3' H 1 4.547 0.00 . . . . . . A 8 U H3' . 30700 1 35 . 1 . 1 8 8 U H5 H 1 5.029 0.00 . . . . . . A 8 U H5 . 30700 1 36 . 1 . 1 8 8 U H6 H 1 7.767 0.00 . . . . . . A 8 U H6 . 30700 1 37 . 1 . 1 9 9 G H1' H 1 5.797 0.00 . . . . . . A 9 G H1' . 30700 1 38 . 1 . 1 9 9 G H2' H 1 4.440 0.00 . . . . . . A 9 G H2' . 30700 1 39 . 1 . 1 9 9 G H3' H 1 4.541 0.00 . . . . . . A 9 G H3' . 30700 1 40 . 1 . 1 9 9 G H8 H 1 7.690 0.00 . . . . . . A 9 G H8 . 30700 1 41 . 1 . 1 10 10 U H1' H 1 5.443 0.00 . . . . . . A 10 U H1' . 30700 1 42 . 1 . 1 10 10 U H2' H 1 4.290 0.00 . . . . . . A 10 U H2' . 30700 1 43 . 1 . 1 10 10 U H3' H 1 4.481 0.00 . . . . . . A 10 U H3' . 30700 1 44 . 1 . 1 10 10 U H5 H 1 5.114 0.00 . . . . . . A 10 U H5 . 30700 1 45 . 1 . 1 10 10 U H6 H 1 7.661 0.00 . . . . . . A 10 U H6 . 30700 1 46 . 1 . 1 11 11 G H1' H 1 5.846 0.00 . . . . . . A 11 G H1' . 30700 1 47 . 1 . 1 11 11 G H2' H 1 4.095 0.00 . . . . . . A 11 G H2' . 30700 1 48 . 1 . 1 11 11 G H3' H 1 4.322 0.00 . . . . . . A 11 G H3' . 30700 1 49 . 1 . 1 11 11 G H8 H 1 7.671 0.00 . . . . . . A 11 G H8 . 30700 1 50 . 2 . 2 1 1 C H1' H 1 5.431 0.00 . . . . . . B 12 C H1' . 30700 1 51 . 2 . 2 1 1 C H2' H 1 4.473 0.00 . . . . . . B 12 C H2' . 30700 1 52 . 2 . 2 1 1 C H3' H 1 4.546 0.00 . . . . . . B 12 C H3' . 30700 1 53 . 2 . 2 1 1 C H5 H 1 5.917 0.00 . . . . . . B 12 C H5 . 30700 1 54 . 2 . 2 1 1 C H6 H 1 8.070 0.00 . . . . . . B 12 C H6 . 30700 1 55 . 2 . 2 2 2 A H1' H 1 5.932 0.00 . . . . . . B 13 A H1' . 30700 1 56 . 2 . 2 2 2 A H2 H 1 7.470 0.00 . . . . . . B 13 A H2 . 30700 1 57 . 2 . 2 2 2 A H2' H 1 4.497 0.00 . . . . . . B 13 A H2' . 30700 1 58 . 2 . 2 2 2 A H3' H 1 4.814 0.00 . . . . . . B 13 A H3' . 30700 1 59 . 2 . 2 2 2 A H8 H 1 8.238 0.00 . . . . . . B 13 A H8 . 30700 1 60 . 2 . 2 3 3 C H1' H 1 5.407 0.00 . . . . . . B 14 C H1' . 30700 1 61 . 2 . 2 3 3 C H2' H 1 4.239 0.00 . . . . . . B 14 C H2' . 30700 1 62 . 2 . 2 3 3 C H3' H 1 4.406 0.00 . . . . . . B 14 C H3' . 30700 1 63 . 2 . 2 3 3 C H5 H 1 5.210 0.00 . . . . . . B 14 C H5 . 30700 1 64 . 2 . 2 3 3 C H6 H 1 7.630 0.00 . . . . . . B 14 C H6 . 30700 1 65 . 2 . 2 4 4 A H1' H 1 5.913 0.00 . . . . . . B 15 A H1' . 30700 1 66 . 2 . 2 4 4 A H2 H 1 7.415 0.00 . . . . . . B 15 A H2 . 30700 1 67 . 2 . 2 4 4 A H2' H 1 4.455 0.00 . . . . . . B 15 A H2' . 30700 1 68 . 2 . 2 4 4 A H3' H 1 4.692 0.00 . . . . . . B 15 A H3' . 30700 1 69 . 2 . 2 4 4 A H8 H 1 8.020 0.00 . . . . . . B 15 A H8 . 30700 1 70 . 2 . 2 5 5 C H1' H 1 5.469 0.00 . . . . . . B 16 C H1' . 30700 1 71 . 2 . 2 5 5 C H2' H 1 4.305 0.00 . . . . . . B 16 C H2' . 30700 1 72 . 2 . 2 5 5 C H3' H 1 4.370 0.00 . . . . . . B 16 C H3' . 30700 1 73 . 2 . 2 5 5 C H5 H 1 5.270 0.00 . . . . . . B 16 C H5 . 30700 1 74 . 2 . 2 5 5 C H6 H 1 7.368 0.00 . . . . . . B 16 C H6 . 30700 1 75 . 2 . 2 6 6 G H1' H 1 5.619 0.00 . . . . . . B 17 G H1' . 30700 1 76 . 2 . 2 6 6 G H2' H 1 4.565 0.00 . . . . . . B 17 G H2' . 30700 1 77 . 2 . 2 6 6 G H8 H 1 7.543 0.00 . . . . . . B 17 G H8 . 30700 1 78 . 2 . 2 7 7 U H1' H 1 5.375 0.00 . . . . . . B 18 U H1' . 30700 1 79 . 2 . 2 7 7 U H2' H 1 4.054 0.00 . . . . . . B 18 U H2' . 30700 1 80 . 2 . 2 7 7 U H3' H 1 4.498 0.00 . . . . . . B 18 U H3' . 30700 1 81 . 2 . 2 7 7 U H5 H 1 5.431 0.00 . . . . . . B 18 U H5 . 30700 1 82 . 2 . 2 7 7 U H6 H 1 7.845 0.00 . . . . . . B 18 U H6 . 30700 1 83 . 2 . 2 8 8 C H1' H 1 5.597 0.00 . . . . . . B 19 C H1' . 30700 1 84 . 2 . 2 8 8 C H2' H 1 4.507 0.00 . . . . . . B 19 C H2' . 30700 1 85 . 2 . 2 8 8 C H5 H 1 5.576 0.00 . . . . . . B 19 C H5 . 30700 1 86 . 2 . 2 8 8 C H6 H 1 7.954 0.00 . . . . . . B 19 C H6 . 30700 1 87 . 2 . 2 9 9 G H1' H 1 5.594 0.00 . . . . . . B 20 G H1' . 30700 1 88 . 2 . 2 9 9 G H2' H 1 4.494 0.00 . . . . . . B 20 G H2' . 30700 1 89 . 2 . 2 9 9 G H3' H 1 4.439 0.00 . . . . . . B 20 G H3' . 30700 1 90 . 2 . 2 9 9 G H8 H 1 7.432 0.00 . . . . . . B 20 G H8 . 30700 1 91 . 2 . 2 10 10 G H1' H 1 5.797 0.00 . . . . . . B 21 G H1' . 30700 1 92 . 2 . 2 10 10 G H2' H 1 4.038 0.00 . . . . . . B 21 G H2' . 30700 1 93 . 2 . 2 10 10 G H3' H 1 4.208 0.00 . . . . . . B 21 G H3' . 30700 1 94 . 2 . 2 10 10 G H8 H 1 7.310 0.00 . . . . . . B 21 G H8 . 30700 1 95 . 3 . 3 1 1 QSY H16 H 1 2.144 0.00 . . . . . . B 101 QSY H16 . 30700 1 96 . 3 . 3 1 1 QSY H17 H 1 2.144 0.00 . . . . . . B 101 QSY H17 . 30700 1 97 . 3 . 3 1 1 QSY H18 H 1 2.144 0.00 . . . . . . B 101 QSY H18 . 30700 1 98 . 3 . 3 1 1 QSY H4 H 1 3.666 0.00 . . . . . . B 101 QSY H4 . 30700 1 99 . 3 . 3 1 1 QSY H5 H 1 3.666 0.00 . . . . . . B 101 QSY H5 . 30700 1 100 . 3 . 3 1 1 QSY H6 H 1 3.666 0.00 . . . . . . B 101 QSY H6 . 30700 1 101 . 3 . 3 1 1 QSY H1 H 1 6.787 0.00 . . . . . . B 101 QSY H1 . 30700 1 102 . 3 . 3 1 1 QSY H2 H 1 7.190 0.00 . . . . . . B 101 QSY H2 . 30700 1 103 . 3 . 3 1 1 QSY H3 H 1 7.068 0.00 . . . . . . B 101 QSY H3 . 30700 1 104 . 3 . 3 1 1 QSY H8 H 1 7.974 0.00 . . . . . . B 101 QSY H8 . 30700 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 30700 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Name . _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 'D2O 2D 1H-1H NOESY' . . . 30700 2 2 'H2O 2D 1H-1H NOESY' . . . 30700 2 3 'D2O 2D DQF-COSY' . . . 30700 2 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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 C H41 H 1 8.200 0.00 . . . . . . A 1 C H41 . 30700 2 2 . 1 . 1 1 1 C H42 H 1 7.166 0.00 . . . . . . A 1 C H42 . 30700 2 3 . 1 . 1 2 2 C H41 H 1 8.411 0.00 . . . . . . A 2 C H41 . 30700 2 4 . 1 . 1 2 2 C H42 H 1 6.915 0.00 . . . . . . A 2 C H42 . 30700 2 5 . 1 . 1 3 3 G H1 H 1 12.486 0.00 . . . . . . A 3 G H1 . 30700 2 6 . 1 . 1 4 4 G H1 H 1 11.496 0.00 . . . . . . A 4 G H1 . 30700 2 7 . 1 . 1 5 5 C H41 H 1 8.363 0.00 . . . . . . A 5 C H41 . 30700 2 8 . 1 . 1 5 5 C H42 H 1 6.732 0.00 . . . . . . A 5 C H42 . 30700 2 9 . 1 . 1 7 7 G H1 H 1 12.721 0.00 . . . . . . A 7 G H1 . 30700 2 10 . 1 . 1 8 8 U H3 H 1 13.680 0.00 . . . . . . A 8 U H3 . 30700 2 11 . 1 . 1 9 9 G H1 H 1 12.572 0.00 . . . . . . A 9 G H1 . 30700 2 12 . 1 . 1 10 10 U H3 H 1 14.000 0.00 . . . . . . A 10 U H3 . 30700 2 13 . 2 . 2 3 3 C H41 H 1 8.245 0.00 . . . . . . B 14 C H41 . 30700 2 14 . 2 . 2 3 3 C H42 H 1 6.827 0.00 . . . . . . B 14 C H42 . 30700 2 15 . 2 . 2 5 5 C H41 H 1 8.053 0.00 . . . . . . B 16 C H41 . 30700 2 16 . 2 . 2 5 5 C H42 H 1 6.818 0.00 . . . . . . B 16 C H42 . 30700 2 17 . 2 . 2 6 6 G H1 H 1 12.998 0.00 . . . . . . B 17 G H1 . 30700 2 18 . 2 . 2 7 7 U H3 H 1 12.174 0.00 . . . . . . B 18 U H3 . 30700 2 19 . 2 . 2 8 8 C H41 H 1 8.339 0.00 . . . . . . B 19 C H41 . 30700 2 20 . 2 . 2 8 8 C H42 H 1 6.662 0.00 . . . . . . B 19 C H42 . 30700 2 21 . 2 . 2 9 9 G H1 H 1 12.677 0.00 . . . . . . B 20 G H1 . 30700 2 22 . 2 . 2 10 10 G H1 H 1 13.174 0.00 . . . . . . B 21 G H1 . 30700 2 stop_ save_