################################### # 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 51962 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'assigned chem shift list' _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 TOCSY' . . . 51962 1 2 '2D 1H-1H ROESY' . . . 51962 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 . . 51962 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 2 2 LEU H H 1 8.808 0.001 . . . . . . . 87 LEU HN . 51962 1 2 . 1 . 1 2 2 LEU HA H 1 4.211 0.002 . . . . . . . 87 LEU HA . 51962 1 3 . 1 . 1 2 2 LEU HB2 H 1 1.590 0.001 . . . . . . . 87 LEU HB# . 51962 1 4 . 1 . 1 2 2 LEU HB3 H 1 1.590 0.001 . . . . . . . 87 LEU HB# . 51962 1 5 . 1 . 1 2 2 LEU HG H 1 1.519 0.003 . . . . . . . 87 LEU HG . 51962 1 6 . 1 . 1 2 2 LEU HD11 H 1 0.848 0.000 . . . . . . . 87 LEU HD1# . 51962 1 7 . 1 . 1 2 2 LEU HD12 H 1 0.848 0.000 . . . . . . . 87 LEU HD1# . 51962 1 8 . 1 . 1 2 2 LEU HD13 H 1 0.848 0.000 . . . . . . . 87 LEU HD1# . 51962 1 9 . 1 . 1 2 2 LEU HD21 H 1 0.802 0.000 . . . . . . . 87 LEU HD2# . 51962 1 10 . 1 . 1 2 2 LEU HD22 H 1 0.802 0.000 . . . . . . . 87 LEU HD2# . 51962 1 11 . 1 . 1 2 2 LEU HD23 H 1 0.802 0.000 . . . . . . . 87 LEU HD2# . 51962 1 12 . 1 . 1 3 3 ASN H H 1 8.380 0.010 . . . . . . . 88 ASN HN . 51962 1 13 . 1 . 1 3 3 ASN HA H 1 4.459 0.002 . . . . . . . 88 ASN HA . 51962 1 14 . 1 . 1 3 3 ASN HB2 H 1 2.717 0.001 . . . . . . . 88 ASN HB# . 51962 1 15 . 1 . 1 3 3 ASN HB3 H 1 2.717 0.001 . . . . . . . 88 ASN HB# . 51962 1 16 . 1 . 1 3 3 ASN HD21 H 1 7.649 0.001 . . . . . . . 88 ASN HD21 . 51962 1 17 . 1 . 1 3 3 ASN HD22 H 1 6.864 0.000 . . . . . . . 88 ASN HD22 . 51962 1 18 . 1 . 1 4 4 ALA H H 1 8.054 0.001 . . . . . . . 89 ALA HN . 51962 1 19 . 1 . 1 4 4 ALA HA H 1 4.117 0.000 . . . . . . . 89 ALA HA . 51962 1 20 . 1 . 1 4 4 ALA HB1 H 1 1.311 0.001 . . . . . . . 89 ALA HB# . 51962 1 21 . 1 . 1 4 4 ALA HB2 H 1 1.311 0.001 . . . . . . . 89 ALA HB# . 51962 1 22 . 1 . 1 4 4 ALA HB3 H 1 1.311 0.001 . . . . . . . 89 ALA HB# . 51962 1 23 . 1 . 1 5 5 LEU H H 1 7.871 0.001 . . . . . . . 90 LEU HN . 51962 1 24 . 1 . 1 5 5 LEU HA H 1 4.129 0.003 . . . . . . . 90 LEU HA . 51962 1 25 . 1 . 1 5 5 LEU HB2 H 1 1.556 0.003 . . . . . . . 90 LEU HB1 . 51962 1 26 . 1 . 1 5 5 LEU HB3 H 1 1.514 0.002 . . . . . . . 90 LEU HB2 . 51962 1 27 . 1 . 1 5 5 LEU HG H 1 1.418 0.000 . . . . . . . 90 LEU HG . 51962 1 28 . 1 . 1 5 5 LEU HD11 H 1 0.827 0.000 . . . . . . . 90 LEU HD1# . 51962 1 29 . 1 . 1 5 5 LEU HD12 H 1 0.827 0.000 . . . . . . . 90 LEU HD1# . 51962 1 30 . 1 . 1 5 5 LEU HD13 H 1 0.827 0.000 . . . . . . . 90 LEU HD1# . 51962 1 31 . 1 . 1 5 5 LEU HD21 H 1 0.759 0.000 . . . . . . . 90 LEU HD2# . 51962 1 32 . 1 . 1 5 5 LEU HD22 H 1 0.759 0.000 . . . . . . . 90 LEU HD2# . 51962 1 33 . 1 . 1 5 5 LEU HD23 H 1 0.759 0.000 . . . . . . . 90 LEU HD2# . 51962 1 34 . 1 . 1 6 6 HIS H H 1 8.146 0.001 . . . . . . . 91 HIS HN . 51962 1 35 . 1 . 1 6 6 HIS HA H 1 4.591 0.004 . . . . . . . 91 HIS HA . 51962 1 36 . 1 . 1 6 6 HIS HB2 H 1 3.211 0.000 . . . . . . . 91 HIS HB1 . 51962 1 37 . 1 . 1 6 6 HIS HB3 H 1 3.086 0.000 . . . . . . . 91 HIS HB2 . 51962 1 38 . 1 . 1 7 7 LYS H H 1 8.310 0.000 . . . . . . . 92 LYS HN . 51962 1 39 . 1 . 1 7 7 LYS HA H 1 4.241 0.007 . . . . . . . 92 LYS HA . 51962 1 40 . 1 . 1 7 7 LYS HB2 H 1 1.760 0.000 . . . . . . . 92 LYS HB1 . 51962 1 41 . 1 . 1 7 7 LYS HB3 H 1 1.681 0.001 . . . . . . . 92 LYS HB2 . 51962 1 42 . 1 . 1 7 7 LYS HG2 H 1 1.366 0.000 . . . . . . . 92 LYS HG1 . 51962 1 43 . 1 . 1 7 7 LYS HG3 H 1 1.348 0.000 . . . . . . . 92 LYS HG2 . 51962 1 44 . 1 . 1 7 7 LYS HD2 H 1 1.584 0.000 . . . . . . . 92 LYS HD# . 51962 1 45 . 1 . 1 7 7 LYS HD3 H 1 1.584 0.000 . . . . . . . 92 LYS HD# . 51962 1 46 . 1 . 1 7 7 LYS HE2 H 1 2.889 0.000 . . . . . . . 92 LYS HE# . 51962 1 47 . 1 . 1 7 7 LYS HE3 H 1 2.889 0.000 . . . . . . . 92 LYS HE# . 51962 1 48 . 1 . 1 8 8 THR H H 1 8.157 0.004 . . . . . . . 93 THR HN . 51962 1 49 . 1 . 1 8 8 THR HA H 1 4.268 0.001 . . . . . . . 93 THR HA . 51962 1 50 . 1 . 1 8 8 THR HB H 1 4.157 0.001 . . . . . . . 93 THR HB . 51962 1 51 . 1 . 1 8 8 THR HG21 H 1 1.125 0.000 . . . . . . . 93 THR HG# . 51962 1 52 . 1 . 1 8 8 THR HG22 H 1 1.125 0.000 . . . . . . . 93 THR HG# . 51962 1 53 . 1 . 1 8 8 THR HG23 H 1 1.125 0.000 . . . . . . . 93 THR HG# . 51962 1 54 . 1 . 1 9 9 THR H H 1 8.178 0.006 . . . . . . . 94 THR HN . 51962 1 55 . 1 . 1 9 9 THR HA H 1 4.338 0.002 . . . . . . . 94 THR HA . 51962 1 56 . 1 . 1 9 9 THR HB H 1 4.155 0.000 . . . . . . . 94 THR HB . 51962 1 57 . 1 . 1 9 9 THR HG21 H 1 1.125 0.000 . . . . . . . 94 THR HG# . 51962 1 58 . 1 . 1 9 9 THR HG22 H 1 1.125 0.000 . . . . . . . 94 THR HG# . 51962 1 59 . 1 . 1 9 9 THR HG23 H 1 1.125 0.000 . . . . . . . 94 THR HG# . 51962 1 60 . 1 . 1 10 10 LYS H H 1 8.190 0.001 . . . . . . . 95 LYS HN . 51962 1 61 . 1 . 1 10 10 LYS HA H 1 4.271 0.001 . . . . . . . 95 LYS HA . 51962 1 62 . 1 . 1 10 10 LYS HB2 H 1 1.766 0.000 . . . . . . . 95 LYS HB1 . 51962 1 63 . 1 . 1 10 10 LYS HB3 H 1 1.685 0.002 . . . . . . . 95 LYS HB2 . 51962 1 64 . 1 . 1 10 10 LYS HG2 H 1 1.372 0.002 . . . . . . . 95 LYS HG1 . 51962 1 65 . 1 . 1 10 10 LYS HG3 H 1 1.316 0.000 . . . . . . . 95 LYS HG2 . 51962 1 66 . 1 . 1 10 10 LYS HD2 H 1 1.607 0.014 . . . . . . . 95 LYS HD# . 51962 1 67 . 1 . 1 10 10 LYS HD3 H 1 1.607 0.014 . . . . . . . 95 LYS HD# . 51962 1 68 . 1 . 1 10 10 LYS HE2 H 1 2.892 0.000 . . . . . . . 95 LYS HE# . 51962 1 69 . 1 . 1 10 10 LYS HE3 H 1 2.892 0.000 . . . . . . . 95 LYS HE# . 51962 1 70 . 1 . 1 11 11 SER H H 1 8.227 0.001 . . . . . . . 96 SER HN . 51962 1 71 . 1 . 1 11 11 SER HA H 1 4.320 0.000 . . . . . . . 96 SER HA . 51962 1 72 . 1 . 1 11 11 SER HB2 H 1 3.788 0.000 . . . . . . . 96 SER HB1 . 51962 1 73 . 1 . 1 11 11 SER HB3 H 1 3.748 0.000 . . . . . . . 96 SER HB2 . 51962 1 74 . 1 . 1 12 12 GLN H H 1 8.321 0.008 . . . . . . . 97 GLN HN . 51962 1 75 . 1 . 1 12 12 GLN HB2 H 1 2.010 0.000 . . . . . . . 97 GLN HB1 . 51962 1 76 . 1 . 1 12 12 GLN HB3 H 1 1.868 0.000 . . . . . . . 97 GLN HB2 . 51962 1 77 . 1 . 1 12 12 GLN HG2 H 1 2.258 0.000 . . . . . . . 97 GLN HG# . 51962 1 78 . 1 . 1 12 12 GLN HG3 H 1 2.258 0.000 . . . . . . . 97 GLN HG# . 51962 1 79 . 1 . 1 13 13 ARG H H 1 8.205 0.001 . . . . . . . 98 ARG HN . 51962 1 80 . 1 . 1 13 13 ARG HA H 1 4.176 0.001 . . . . . . . 98 ARG HA . 51962 1 81 . 1 . 1 13 13 ARG HD2 H 1 3.073 0.000 . . . . . . . 98 ARG HD# . 51962 1 82 . 1 . 1 13 13 ARG HD3 H 1 3.073 0.000 . . . . . . . 98 ARG HD# . 51962 1 83 . 1 . 1 14 14 HIS H H 1 8.524 0.001 . . . . . . . 99 HIS HN . 51962 1 84 . 1 . 1 14 14 HIS HA H 1 4.634 0.004 . . . . . . . 99 HIS HA . 51962 1 85 . 1 . 1 14 14 HIS HB2 H 1 3.169 0.000 . . . . . . . 99 HIS HB1 . 51962 1 86 . 1 . 1 14 14 HIS HB3 H 1 3.061 0.000 . . . . . . . 99 HIS HB2 . 51962 1 87 . 1 . 1 15 15 LEU H H 1 8.435 0.001 . . . . . . . 100 LEU HN . 51962 1 88 . 1 . 1 15 15 LEU HA H 1 4.279 0.002 . . . . . . . 100 LEU HA . 51962 1 89 . 1 . 1 15 15 LEU HB2 H 1 1.500 0.001 . . . . . . . 100 LEU HB# . 51962 1 90 . 1 . 1 15 15 LEU HB3 H 1 1.500 0.001 . . . . . . . 100 LEU HB# . 51962 1 91 . 1 . 1 15 15 LEU HG H 1 1.572 0.001 . . . . . . . 100 LEU HG . 51962 1 92 . 1 . 1 15 15 LEU HD11 H 1 0.826 0.000 . . . . . . . 100 LEU HD1# . 51962 1 93 . 1 . 1 15 15 LEU HD12 H 1 0.826 0.000 . . . . . . . 100 LEU HD1# . 51962 1 94 . 1 . 1 15 15 LEU HD13 H 1 0.826 0.000 . . . . . . . 100 LEU HD1# . 51962 1 95 . 1 . 1 15 15 LEU HD21 H 1 0.770 0.000 . . . . . . . 100 LEU HD2# . 51962 1 96 . 1 . 1 15 15 LEU HD22 H 1 0.770 0.000 . . . . . . . 100 LEU HD2# . 51962 1 97 . 1 . 1 15 15 LEU HD23 H 1 0.770 0.000 . . . . . . . 100 LEU HD2# . 51962 1 98 . 1 . 1 16 16 GLY H H 1 8.440 0.001 . . . . . . . 101 GLY HN . 51962 1 99 . 1 . 1 16 16 GLY HA2 H 1 3.877 0.005 . . . . . . . 101 GLY HA# . 51962 1 100 . 1 . 1 16 16 GLY HA3 H 1 3.877 0.005 . . . . . . . 101 GLY HA# . 51962 1 101 . 1 . 1 17 17 GLY H H 1 8.274 0.001 . . . . . . . 102 GLY HN . 51962 1 102 . 1 . 1 17 17 GLY HA2 H 1 3.930 0.001 . . . . . . . 102 GLY HA# . 51962 1 103 . 1 . 1 17 17 GLY HA3 H 1 3.930 0.001 . . . . . . . 102 GLY HA# . 51962 1 104 . 1 . 1 18 18 SER H H 1 8.282 0.001 . . . . . . . 103 SER HN . 51962 1 105 . 1 . 1 18 18 SER HA H 1 4.339 0.001 . . . . . . . 103 SER HA . 51962 1 106 . 1 . 1 18 18 SER HB2 H 1 3.819 0.000 . . . . . . . 103 SER HB1 . 51962 1 107 . 1 . 1 18 18 SER HB3 H 1 3.783 0.000 . . . . . . . 103 SER HB2 . 51962 1 108 . 1 . 1 19 19 GLN H H 1 8.390 0.001 . . . . . . . 104 GLN HN . 51962 1 109 . 1 . 1 19 19 GLN HA H 1 4.211 0.000 . . . . . . . 104 GLN HA . 51962 1 110 . 1 . 1 19 19 GLN HB2 H 1 2.026 0.003 . . . . . . . 104 GLN HB1 . 51962 1 111 . 1 . 1 19 19 GLN HB3 H 1 1.911 0.001 . . . . . . . 104 GLN HB2 . 51962 1 112 . 1 . 1 19 19 GLN HG2 H 1 2.258 0.000 . . . . . . . 104 GLN HG# . 51962 1 113 . 1 . 1 19 19 GLN HG3 H 1 2.258 0.000 . . . . . . . 104 GLN HG# . 51962 1 114 . 1 . 1 20 20 GLN H H 1 8.230 0.002 . . . . . . . 105 GLN HN . 51962 1 115 . 1 . 1 20 20 GLN HA H 1 4.225 0.001 . . . . . . . 105 GLN HA . 51962 1 116 . 1 . 1 20 20 GLN HB2 H 1 1.994 0.001 . . . . . . . 105 GLN HB1 . 51962 1 117 . 1 . 1 20 20 GLN HB3 H 1 1.880 0.000 . . . . . . . 105 GLN HB2 . 51962 1 118 . 1 . 1 20 20 GLN HG2 H 1 2.246 0.001 . . . . . . . 105 GLN HG# . 51962 1 119 . 1 . 1 20 20 GLN HG3 H 1 2.246 0.001 . . . . . . . 105 GLN HG# . 51962 1 120 . 1 . 1 20 20 GLN HE21 H 1 7.506 0.000 . . . . . . . 105 GLN HE21 . 51962 1 121 . 1 . 1 20 20 GLN HE22 H 1 6.769 0.000 . . . . . . . 105 GLN HE22 . 51962 1 122 . 1 . 1 21 21 LEU H H 1 8.241 0.001 . . . . . . . 106 LEU HN . 51962 1 123 . 1 . 1 21 21 LEU HA H 1 4.263 0.004 . . . . . . . 106 LEU HA . 51962 1 124 . 1 . 1 21 21 LEU HB2 H 1 1.541 0.007 . . . . . . . 106 LEU HB# . 51962 1 125 . 1 . 1 21 21 LEU HB3 H 1 1.541 0.007 . . . . . . . 106 LEU HB# . 51962 1 126 . 1 . 1 21 21 LEU HG H 1 1.541 0.007 . . . . . . . 106 LEU HG . 51962 1 127 . 1 . 1 21 21 LEU HD11 H 1 0.829 0.000 . . . . . . . 106 LEU HD1# . 51962 1 128 . 1 . 1 21 21 LEU HD12 H 1 0.829 0.000 . . . . . . . 106 LEU HD1# . 51962 1 129 . 1 . 1 21 21 LEU HD13 H 1 0.829 0.000 . . . . . . . 106 LEU HD1# . 51962 1 130 . 1 . 1 21 21 LEU HD21 H 1 0.763 0.000 . . . . . . . 106 LEU HD2# . 51962 1 131 . 1 . 1 21 21 LEU HD22 H 1 0.763 0.000 . . . . . . . 106 LEU HD2# . 51962 1 132 . 1 . 1 21 21 LEU HD23 H 1 0.763 0.000 . . . . . . . 106 LEU HD2# . 51962 1 133 . 1 . 1 22 22 LEU H H 1 7.690 0.001 . . . . . . . 107 LEU HN . 51962 1 134 . 1 . 1 22 22 LEU HA H 1 4.135 0.002 . . . . . . . 107 LEU HA . 51962 1 135 . 1 . 1 22 22 LEU HB2 H 1 1.498 0.000 . . . . . . . 107 LEU HB# . 51962 1 136 . 1 . 1 22 22 LEU HB3 H 1 1.498 0.000 . . . . . . . 107 LEU HB# . 51962 1 137 . 1 . 1 22 22 LEU HG H 1 1.498 0.000 . . . . . . . 107 LEU HG . 51962 1 138 . 1 . 1 22 22 LEU HD11 H 1 0.799 0.000 . . . . . . . 107 LEU HD# . 51962 1 139 . 1 . 1 22 22 LEU HD12 H 1 0.799 0.000 . . . . . . . 107 LEU HD# . 51962 1 140 . 1 . 1 22 22 LEU HD13 H 1 0.799 0.000 . . . . . . . 107 LEU HD# . 51962 1 141 . 1 . 1 22 22 LEU HD21 H 1 0.799 0.000 . . . . . . . 107 LEU HD# . 51962 1 142 . 1 . 1 22 22 LEU HD22 H 1 0.799 0.000 . . . . . . . 107 LEU HD# . 51962 1 143 . 1 . 1 22 22 LEU HD23 H 1 0.799 0.000 . . . . . . . 107 LEU HD# . 51962 1 stop_ save_