################################### # 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 17662 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_25C _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_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 COSY' . . . 17662 1 2 '2D 1H-1H TOCSY' . . . 17662 1 3 '2D 1H-1H NOESY' . . . 17662 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.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 CYS HA H 1 4.319 . . 1 . . . . 1 CYS HA . 17662 1 2 . 1 1 1 1 CYS HB2 H 1 3.318 . . 2 . . . . 1 CYS HB2 . 17662 1 3 . 1 1 1 1 CYS HB3 H 1 3.272 . . 2 . . . . 1 CYS HB3 . 17662 1 4 . 1 1 2 2 SER H H 1 8.891 . . 1 . . . . 2 SER HN . 17662 1 5 . 1 1 2 2 SER HA H 1 4.658 . . 1 . . . . 2 SER HA . 17662 1 6 . 1 1 2 2 SER HB2 H 1 3.776 . . 2 . . . . 2 SER HB2 . 17662 1 7 . 1 1 2 2 SER HB3 H 1 3.776 . . 2 . . . . 2 SER HB3 . 17662 1 8 . 1 1 3 3 CYS H H 1 8.399 . . 1 . . . . 3 CYS HN . 17662 1 9 . 1 1 3 3 CYS HA H 1 4.800 . . 1 . . . . 3 CYS HA . 17662 1 10 . 1 1 3 3 CYS HB2 H 1 3.169 . . 2 . . . . 3 CYS HB2 . 17662 1 11 . 1 1 3 3 CYS HB3 H 1 2.768 . . 2 . . . . 3 CYS HB3 . 17662 1 12 . 1 1 4 4 ASN H H 1 8.728 . . 1 . . . . 4 ASN HN . 17662 1 13 . 1 1 4 4 ASN HA H 1 4.587 . . 1 . . . . 4 ASN HA . 17662 1 14 . 1 1 4 4 ASN HB2 H 1 2.763 . . 2 . . . . 4 ASN HB2 . 17662 1 15 . 1 1 4 4 ASN HB3 H 1 2.763 . . 2 . . . . 4 ASN HB3 . 17662 1 16 . 1 1 4 4 ASN HD21 H 1 6.875 . . 2 . . . . 4 ASN HD21 . 17662 1 17 . 1 1 4 4 ASN HD22 H 1 7.569 . . 2 . . . . 4 ASN HD22 . 17662 1 18 . 1 1 5 5 ASP H H 1 8.095 . . 1 . . . . 5 ASP HN . 17662 1 19 . 1 1 5 5 ASP HA H 1 4.734 . . 1 . . . . 5 ASP HA . 17662 1 20 . 1 1 5 5 ASP HB2 H 1 2.938 . . 2 . . . . 5 ASP HB2 . 17662 1 21 . 1 1 5 5 ASP HB3 H 1 2.780 . . 2 . . . . 5 ASP HB3 . 17662 1 22 . 1 1 6 6 ILE H H 1 8.163 . . 1 . . . . 6 ILE HN . 17662 1 23 . 1 1 6 6 ILE HA H 1 4.147 . . 1 . . . . 6 ILE HA . 17662 1 24 . 1 1 6 6 ILE HB H 1 1.896 . . 1 . . . . 6 ILE HB . 17662 1 25 . 1 1 6 6 ILE HG12 H 1 1.325 . . 9 . . . . 6 ILE HG12 . 17662 1 26 . 1 1 6 6 ILE HG13 H 1 1.170 . . 9 . . . . 6 ILE HG13 . 17662 1 27 . 1 1 6 6 ILE HG21 H 1 0.881 . . 4 . . . . 6 ILE HG21 . 17662 1 28 . 1 1 6 6 ILE HG22 H 1 0.881 . . 4 . . . . 6 ILE HG22 . 17662 1 29 . 1 1 6 6 ILE HG23 H 1 0.881 . . 4 . . . . 6 ILE HG23 . 17662 1 30 . 1 1 6 6 ILE HD11 H 1 0.807 . . 1 . . . . 6 ILE HD11 . 17662 1 31 . 1 1 6 6 ILE HD12 H 1 0.807 . . 1 . . . . 6 ILE HD12 . 17662 1 32 . 1 1 6 6 ILE HD13 H 1 0.807 . . 1 . . . . 6 ILE HD13 . 17662 1 33 . 1 1 7 7 ASN H H 1 8.094 . . 1 . . . . 7 ASN HN . 17662 1 34 . 1 1 7 7 ASN HA H 1 4.655 . . 1 . . . . 7 ASN HA . 17662 1 35 . 1 1 7 7 ASN HB2 H 1 2.846 . . 2 . . . . 7 ASN HB2 . 17662 1 36 . 1 1 7 7 ASN HB3 H 1 2.770 . . 2 . . . . 7 ASN HB3 . 17662 1 37 . 1 1 7 7 ASN HD21 H 1 6.917 . . 2 . . . . 7 ASN HD21 . 17662 1 38 . 1 1 7 7 ASN HD22 H 1 7.622 . . 2 . . . . 7 ASN HD22 . 17662 1 39 . 1 1 8 8 ASP H H 1 7.786 . . 1 . . . . 8 ASP HN . 17662 1 40 . 1 1 8 8 ASP HA H 1 4.652 . . 1 . . . . 8 ASP HA . 17662 1 41 . 1 1 8 8 ASP HB2 H 1 3.112 . . 2 . . . . 8 ASP HB2 . 17662 1 42 . 1 1 8 8 ASP HB3 H 1 2.754 . . 2 . . . . 8 ASP HB3 . 17662 1 43 . 1 1 9 9 LYS H H 1 8.379 . . 1 . . . . 9 LYS HN . 17662 1 44 . 1 1 9 9 LYS HA H 1 3.937 . . 1 . . . . 9 LYS HA . 17662 1 45 . 1 1 9 9 LYS HB2 H 1 1.793 . . 2 . . . . 9 LYS HB2 . 17662 1 46 . 1 1 9 9 LYS HB3 H 1 1.793 . . 2 . . . . 9 LYS HB3 . 17662 1 47 . 1 1 9 9 LYS HG2 H 1 1.488 . . 2 . . . . 9 LYS HG2 . 17662 1 48 . 1 1 9 9 LYS HG3 H 1 1.387 . . 2 . . . . 9 LYS HG3 . 17662 1 49 . 1 1 9 9 LYS HD2 H 1 1.632 . . 2 . . . . 9 LYS HD2 . 17662 1 50 . 1 1 9 9 LYS HD3 H 1 1.632 . . 2 . . . . 9 LYS HD3 . 17662 1 51 . 1 1 9 9 LYS HE2 H 1 2.957 . . 2 . . . . 9 LYS HE2 . 17662 1 52 . 1 1 9 9 LYS HE3 H 1 2.957 . . 2 . . . . 9 LYS HE3 . 17662 1 53 . 1 1 9 9 LYS HZ1 H 1 7.498 . . 1 . . . . 9 LYS HZ1 . 17662 1 54 . 1 1 9 9 LYS HZ2 H 1 7.498 . . 1 . . . . 9 LYS HZ2 . 17662 1 55 . 1 1 9 9 LYS HZ3 H 1 7.498 . . 1 . . . . 9 LYS HZ3 . 17662 1 56 . 1 1 10 10 GLU H H 1 8.265 . . 1 . . . . 10 GLU HN . 17662 1 57 . 1 1 10 10 GLU HA H 1 4.153 . . 1 . . . . 10 GLU HA . 17662 1 58 . 1 1 10 10 GLU HB2 H 1 2.089 . . 2 . . . . 10 GLU HB2 . 17662 1 59 . 1 1 10 10 GLU HB3 H 1 2.089 . . 2 . . . . 10 GLU HB3 . 17662 1 60 . 1 1 10 10 GLU HG2 H 1 2.446 . . 2 . . . . 10 GLU HG2 . 17662 1 61 . 1 1 10 10 GLU HG3 H 1 2.446 . . 2 . . . . 10 GLU HG3 . 17662 1 62 . 1 1 11 11 CYS H H 1 7.703 . . 1 . . . . 11 CYS HN . 17662 1 63 . 1 1 11 11 CYS HA H 1 4.257 . . 1 . . . . 11 CYS HA . 17662 1 64 . 1 1 11 11 CYS HB2 H 1 3.145 . . 2 . . . . 11 CYS HB2 . 17662 1 65 . 1 1 11 11 CYS HB3 H 1 3.070 . . 2 . . . . 11 CYS HB3 . 17662 1 66 . 1 1 12 12 MET H H 1 8.133 . . 1 . . . . 12 MET HN . 17662 1 67 . 1 1 12 12 MET HA H 1 4.137 . . 1 . . . . 12 MET HA . 17662 1 68 . 1 1 12 12 MET HB2 H 1 2.000 . . 2 . . . . 12 MET HB2 . 17662 1 69 . 1 1 12 12 MET HB3 H 1 1.895 . . 2 . . . . 12 MET HB3 . 17662 1 70 . 1 1 12 12 MET HG2 H 1 2.472 . . 2 . . . . 12 MET HG2 . 17662 1 71 . 1 1 12 12 MET HG3 H 1 2.472 . . 2 . . . . 12 MET HG3 . 17662 1 72 . 1 1 12 12 MET HE1 H 1 1.962 . . 1 . . . . 12 MET HE1 . 17662 1 73 . 1 1 12 12 MET HE2 H 1 1.962 . . 1 . . . . 12 MET HE2 . 17662 1 74 . 1 1 12 12 MET HE3 H 1 1.962 . . 1 . . . . 12 MET HE3 . 17662 1 75 . 1 1 13 13 TYR H H 1 7.819 . . 1 . . . . 13 TYR HN . 17662 1 76 . 1 1 13 13 TYR HA H 1 4.250 . . 1 . . . . 13 TYR HA . 17662 1 77 . 1 1 13 13 TYR HB2 H 1 2.927 . . 2 . . . . 13 TYR HB2 . 17662 1 78 . 1 1 13 13 TYR HB3 H 1 2.927 . . 2 . . . . 13 TYR HB3 . 17662 1 79 . 1 1 13 13 TYR HD1 H 1 6.782 . . 2 . . . . 13 TYR HD1 . 17662 1 80 . 1 1 13 13 TYR HD2 H 1 6.782 . . 2 . . . . 13 TYR HD2 . 17662 1 81 . 1 1 13 13 TYR HE1 H 1 6.683 . . 2 . . . . 13 TYR HE1 . 17662 1 82 . 1 1 13 13 TYR HE2 H 1 6.683 . . 2 . . . . 13 TYR HE2 . 17662 1 83 . 1 1 14 14 PHE H H 1 7.975 . . 1 . . . . 14 PHE HN . 17662 1 84 . 1 1 14 14 PHE HA H 1 4.268 . . 1 . . . . 14 PHE HA . 17662 1 85 . 1 1 14 14 PHE HB2 H 1 3.177 . . 2 . . . . 14 PHE HB2 . 17662 1 86 . 1 1 14 14 PHE HB3 H 1 3.089 . . 2 . . . . 14 PHE HB3 . 17662 1 87 . 1 1 14 14 PHE HD1 H 1 7.293 . . 2 . . . . 14 PHE HD1 . 17662 1 88 . 1 1 14 14 PHE HD2 H 1 7.293 . . 2 . . . . 14 PHE HD2 . 17662 1 89 . 1 1 14 14 PHE HE1 H 1 7.362 . . 2 . . . . 14 PHE HE1 . 17662 1 90 . 1 1 14 14 PHE HE2 H 1 7.362 . . 2 . . . . 14 PHE HE2 . 17662 1 91 . 1 1 14 14 PHE HZ H 1 7.370 . . 1 . . . . 14 PHE HZ . 17662 1 92 . 1 1 15 15 CYS H H 1 8.308 . . 1 . . . . 15 CYS HN . 17662 1 93 . 1 1 15 15 CYS HA H 1 4.572 . . 1 . . . . 15 CYS HA . 17662 1 94 . 1 1 15 15 CYS HB2 H 1 3.184 . . 2 . . . . 15 CYS HB2 . 17662 1 95 . 1 1 15 15 CYS HB3 H 1 2.951 . . 2 . . . . 15 CYS HB3 . 17662 1 96 . 1 1 16 16 HIS H H 1 8.017 . . 1 . . . . 16 HIS HN . 17662 1 97 . 1 1 16 16 HIS HA H 1 4.557 . . 1 . . . . 16 HIS HA . 17662 1 98 . 1 1 16 16 HIS HB2 H 1 3.256 . . 2 . . . . 16 HIS HB2 . 17662 1 99 . 1 1 16 16 HIS HB3 H 1 3.190 . . 2 . . . . 16 HIS HB3 . 17662 1 100 . 1 1 16 16 HIS HD2 H 1 7.174 . . 2 . . . . 16 HIS HD2 . 17662 1 101 . 1 1 16 16 HIS HE1 H 1 8.475 . . 2 . . . . 16 HIS HE1 . 17662 1 102 . 1 1 17 17 GLN H H 1 8.129 . . 1 . . . . 17 GLN HN . 17662 1 103 . 1 1 17 17 GLN HA H 1 4.214 . . 1 . . . . 17 GLN HA . 17662 1 104 . 1 1 17 17 GLN HB2 H 1 2.015 . . 2 . . . . 17 GLN HB2 . 17662 1 105 . 1 1 17 17 GLN HB3 H 1 1.895 . . 2 . . . . 17 GLN HB3 . 17662 1 106 . 1 1 17 17 GLN HG2 H 1 2.195 . . 2 . . . . 17 GLN HG2 . 17662 1 107 . 1 1 17 17 GLN HG3 H 1 2.195 . . 2 . . . . 17 GLN HG3 . 17662 1 108 . 1 1 17 17 GLN HE21 H 1 6.726 . . 2 . . . . 17 GLN HE21 . 17662 1 109 . 1 1 17 17 GLN HE22 H 1 7.248 . . 2 . . . . 17 GLN HE22 . 17662 1 110 . 1 1 18 18 ASP H H 1 8.300 . . 1 . . . . 18 ASP HN . 17662 1 111 . 1 1 18 18 ASP HA H 1 4.600 . . 1 . . . . 18 ASP HA . 17662 1 112 . 1 1 18 18 ASP HB2 H 1 2.835 . . 2 . . . . 18 ASP HB2 . 17662 1 113 . 1 1 18 18 ASP HB3 H 1 2.722 . . 2 . . . . 18 ASP HB3 . 17662 1 114 . 1 1 19 19 VAL H H 1 7.867 . . 1 . . . . 19 VAL HN . 17662 1 115 . 1 1 19 19 VAL HA H 1 4.018 . . 1 . . . . 19 VAL HA . 17662 1 116 . 1 1 19 19 VAL HB H 1 1.894 . . 1 . . . . 19 VAL HB . 17662 1 117 . 1 1 19 19 VAL HG11 H 1 0.688 . . 4 . . . . 19 VAL HG11 . 17662 1 118 . 1 1 19 19 VAL HG12 H 1 0.688 . . 4 . . . . 19 VAL HG12 . 17662 1 119 . 1 1 19 19 VAL HG13 H 1 0.688 . . 4 . . . . 19 VAL HG13 . 17662 1 120 . 1 1 19 19 VAL HG21 H 1 0.776 . . 4 . . . . 19 VAL HG21 . 17662 1 121 . 1 1 19 19 VAL HG22 H 1 0.776 . . 4 . . . . 19 VAL HG22 . 17662 1 122 . 1 1 19 19 VAL HG23 H 1 0.776 . . 4 . . . . 19 VAL HG23 . 17662 1 123 . 1 1 20 20 ILE H H 1 7.982 . . 1 . . . . 20 ILE HN . 17662 1 124 . 1 1 20 20 ILE HA H 1 4.070 . . 1 . . . . 20 ILE HA . 17662 1 125 . 1 1 20 20 ILE HB H 1 1.732 . . 1 . . . . 20 ILE HB . 17662 1 126 . 1 1 20 20 ILE HG12 H 1 1.313 . . 9 . . . . 20 ILE HG12 . 17662 1 127 . 1 1 20 20 ILE HG13 H 1 1.050 . . 9 . . . . 20 ILE HG13 . 17662 1 128 . 1 1 20 20 ILE HG21 H 1 0.742 . . 4 . . . . 20 ILE HG21 . 17662 1 129 . 1 1 20 20 ILE HG22 H 1 0.742 . . 4 . . . . 20 ILE HG22 . 17662 1 130 . 1 1 20 20 ILE HG23 H 1 0.742 . . 4 . . . . 20 ILE HG23 . 17662 1 131 . 1 1 20 20 ILE HD11 H 1 0.742 . . 1 . . . . 20 ILE HD11 . 17662 1 132 . 1 1 20 20 ILE HD12 H 1 0.742 . . 1 . . . . 20 ILE HD12 . 17662 1 133 . 1 1 20 20 ILE HD13 H 1 0.742 . . 1 . . . . 20 ILE HD13 . 17662 1 134 . 1 1 21 21 TRP H H 1 8.052 . . 1 . . . . 21 TRP HN . 17662 1 135 . 1 1 21 21 TRP HA H 1 4.610 . . 1 . . . . 21 TRP HA . 17662 1 136 . 1 1 21 21 TRP HB2 H 1 3.201 . . 2 . . . . 21 TRP HB2 . 17662 1 137 . 1 1 21 21 TRP HB3 H 1 3.131 . . 2 . . . . 21 TRP HB3 . 17662 1 138 . 1 1 21 21 TRP HD1 H 1 7.161 . . 1 . . . . 21 TRP HD1 . 17662 1 139 . 1 1 21 21 TRP HE1 H 1 10.007 . . 2 . . . . 21 TRP HE1 . 17662 1 140 . 1 1 21 21 TRP HE3 H 1 7.528 . . 2 . . . . 21 TRP HE3 . 17662 1 141 . 1 1 21 21 TRP HZ2 H 1 7.381 . . 2 . . . . 21 TRP HZ2 . 17662 1 142 . 1 1 21 21 TRP HZ3 H 1 7.053 . . 2 . . . . 21 TRP HZ3 . 17662 1 143 . 1 1 21 21 TRP HH2 H 1 7.141 . . 1 . . . . 21 TRP HH2 . 17662 1 144 . 1 1 22 22 ASP H H 1 8.011 . . 1 . . . . 22 ASP HN . 17662 1 145 . 1 1 22 22 ASP HA H 1 4.546 . . 1 . . . . 22 ASP HA . 17662 1 146 . 1 1 22 22 ASP HB2 H 1 2.581 . . 2 . . . . 22 ASP HB2 . 17662 1 147 . 1 1 22 22 ASP HB3 H 1 2.535 . . 2 . . . . 22 ASP HB3 . 17662 1 148 . 1 1 23 23 GLU H H 1 7.830 . . 1 . . . . 23 GLU HN . 17662 1 149 . 1 1 23 23 GLU HA H 1 4.463 . . 1 . . . . 23 GLU HA . 17662 1 150 . 1 1 23 23 GLU HB2 H 1 1.986 . . 2 . . . . 23 GLU HB2 . 17662 1 151 . 1 1 23 23 GLU HB3 H 1 1.767 . . 2 . . . . 23 GLU HB3 . 17662 1 152 . 1 1 23 23 GLU HG2 H 1 2.360 . . 2 . . . . 23 GLU HG2 . 17662 1 153 . 1 1 23 23 GLU HG3 H 1 2.360 . . 2 . . . . 23 GLU HG3 . 17662 1 154 . 1 1 24 24 PRO HA H 1 4.307 . . 1 . . . . 24 PRO HA . 17662 1 155 . 1 1 24 24 PRO HB2 H 1 2.226 . . 2 . . . . 24 PRO HB2 . 17662 1 156 . 1 1 24 24 PRO HB3 H 1 1.981 . . 2 . . . . 24 PRO HB3 . 17662 1 157 . 1 1 24 24 PRO HG2 H 1 1.951 . . 2 . . . . 24 PRO HG2 . 17662 1 158 . 1 1 24 24 PRO HG3 H 1 1.951 . . 2 . . . . 24 PRO HG3 . 17662 1 159 . 1 1 24 24 PRO HD2 H 1 3.640 . . 2 . . . . 24 PRO HD2 . 17662 1 160 . 1 1 24 24 PRO HD3 H 1 3.640 . . 2 . . . . 24 PRO HD3 . 17662 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 27 17662 1 1 28 17662 1 1 29 17662 1 2 117 17662 1 2 118 17662 1 2 119 17662 1 2 120 17662 1 2 121 17662 1 2 122 17662 1 3 128 17662 1 3 129 17662 1 3 130 17662 1 stop_ save_