################################### # 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_chemical_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 6064 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 $sample_1 . 6064 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 2 2 TYR H H 1 8.377 . . . . . . . . . . . 6064 1 2 . 1 1 2 2 TYR HA H 1 4.353 . . . . . . . . . . . 6064 1 3 . 1 1 2 2 TYR HB2 H 1 2.77 . . . . . . . . . . . 6064 1 4 . 1 1 2 2 TYR HD2 H 1 6.906 . . . . . . . . . . . 6064 1 5 . 1 1 2 2 TYR HE2 H 1 6.804 . . . . . . . . . . . 6064 1 6 . 1 1 3 3 LYS H H 1 7.992 . . . . . . . . . . . 6064 1 7 . 1 1 3 3 LYS HA H 1 4.142 . . . . . . . . . . . 6064 1 8 . 1 1 3 3 LYS HB2 H 1 1.388 . . . . . . . . . . . 6064 1 9 . 1 1 4 4 PHE H H 1 8.284 . . . . . . . . . . . 6064 1 10 . 1 1 4 4 PHE HA H 1 4.78 . . . . . . . . . . . 6064 1 11 . 1 1 4 4 PHE HB3 H 1 3.120 . . . . . . . . . . . 6064 1 12 . 1 1 4 4 PHE HB2 H 1 2.923 . . . . . . . . . . . 6064 1 13 . 1 1 4 4 PHE HD1 H 1 7.138 . . . . . . . . . . . 6064 1 14 . 1 1 4 4 PHE HE2 H 1 7.396 . . . . . . . . . . . 6064 1 15 . 1 1 5 5 ALA H H 1 8.783 . . . . . . . . . . . 6064 1 16 . 1 1 5 5 ALA HA H 1 4.928 . . . . . . . . . . . 6064 1 17 . 1 1 5 5 ALA HB1 H 1 1.406 . . . . . . . . . . . 6064 1 18 . 1 1 5 5 ALA HB2 H 1 1.406 . . . . . . . . . . . 6064 1 19 . 1 1 5 5 ALA HB3 H 1 1.406 . . . . . . . . . . . 6064 1 20 . 1 1 6 6 CYS H H 1 8.477 . . . . . . . . . . . 6064 1 21 . 1 1 6 6 CYS HA H 1 4.812 . . . . . . . . . . . 6064 1 22 . 1 1 6 6 CYS HB2 H 1 3.764 . . . . . . . . . . . 6064 1 23 . 1 1 6 6 CYS HB3 H 1 2.806 . . . . . . . . . . . 6064 1 24 . 1 1 7 7 PRO HA H 1 4.682 . . . . . . . . . . . 6064 1 25 . 1 1 7 7 PRO HB2 H 1 2.418 . . . . . . . . . . . 6064 1 26 . 1 1 7 7 PRO HD3 H 1 4.569 . . . . . . . . . . . 6064 1 27 . 1 1 7 7 PRO HD2 H 1 4.078 . . . . . . . . . . . 6064 1 28 . 1 1 7 7 PRO HG2 H 1 2.220 . . . . . . . . . . . 6064 1 29 . 1 1 7 7 PRO HG3 H 1 2.123 . . . . . . . . . . . 6064 1 30 . 1 1 8 8 GLU H H 1 9.71 . . . . . . . . . . . 6064 1 31 . 1 1 8 8 GLU HA H 1 4.499 . . . . . . . . . . . 6064 1 32 . 1 1 8 8 GLU HB2 H 1 1.630 . . . . . . . . . . . 6064 1 33 . 1 1 8 8 GLU HB3 H 1 0.993 . . . . . . . . . . . 6064 1 34 . 1 1 8 8 GLU HG2 H 1 1.912 . . . . . . . . . . . 6064 1 35 . 1 1 9 9 CYS H H 1 8.268 . . . . . . . . . . . 6064 1 36 . 1 1 9 9 CYS HA H 1 5.144 . . . . . . . . . . . 6064 1 37 . 1 1 9 9 CYS HB2 H 1 3.027 . . . . . . . . . . . 6064 1 38 . 1 1 9 9 CYS HB3 H 1 3.478 . . . . . . . . . . . 6064 1 39 . 1 1 10 10 PRO HA H 1 4.627 . . . . . . . . . . . 6064 1 40 . 1 1 10 10 PRO HB2 H 1 2.375 . . . . . . . . . . . 6064 1 41 . 1 1 10 10 PRO HD2 H 1 3.851 . . . . . . . . . . . 6064 1 42 . 1 1 10 10 PRO HD3 H 1 3.599 . . . . . . . . . . . 6064 1 43 . 1 1 10 10 PRO HG2 H 1 1.936 . . . . . . . . . . . 6064 1 44 . 1 1 11 11 LYS H H 1 8.366 . . . . . . . . . . . 6064 1 45 . 1 1 11 11 LYS HA H 1 3.88 . . . . . . . . . . . 6064 1 46 . 1 1 11 11 LYS HB2 H 1 1.368 . . . . . . . . . . . 6064 1 47 . 1 1 11 11 LYS HB3 H 1 1.153 . . . . . . . . . . . 6064 1 48 . 1 1 11 11 LYS HG2 H 1 1.500 . . . . . . . . . . . 6064 1 49 . 1 1 12 12 ARG H H 1 7.586 . . . . . . . . . . . 6064 1 50 . 1 1 12 12 ARG HA H 1 5.026 . . . . . . . . . . . 6064 1 51 . 1 1 12 12 ARG HB2 H 1 1.339 . . . . . . . . . . . 6064 1 52 . 1 1 12 12 ARG HB3 H 1 1.706 . . . . . . . . . . . 6064 1 53 . 1 1 12 12 ARG HG3 H 1 1.635 . . . . . . . . . . . 6064 1 54 . 1 1 12 12 ARG HG2 H 1 1.452 . . . . . . . . . . . 6064 1 55 . 1 1 13 13 PHE H H 1 8.978 . . . . . . . . . . . 6064 1 56 . 1 1 13 13 PHE HA H 1 5.022 . . . . . . . . . . . 6064 1 57 . 1 1 13 13 PHE HB2 H 1 2.832 . . . . . . . . . . . 6064 1 58 . 1 1 13 13 PHE HB3 H 1 3.672 . . . . . . . . . . . 6064 1 59 . 1 1 13 13 PHE HD1 H 1 7.312 . . . . . . . . . . . 6064 1 60 . 1 1 13 13 PHE HE2 H 1 6.926 . . . . . . . . . . . 6064 1 61 . 1 1 13 13 PHE HZ H 1 6.224 . . . . . . . . . . . 6064 1 62 . 1 1 14 14 MET H H 1 9.682 . . . . . . . . . . . 6064 1 63 . 1 1 14 14 MET HA H 1 4.813 . . . . . . . . . . . 6064 1 64 . 1 1 14 14 MET HB2 H 1 2.001 . . . . . . . . . . . 6064 1 65 . 1 1 14 14 MET HG2 H 1 2.322 . . . . . . . . . . . 6064 1 66 . 1 1 14 14 MET HG3 H 1 2.184 . . . . . . . . . . . 6064 1 67 . 1 1 15 15 ARG H H 1 7.297 . . . . . . . . . . . 6064 1 68 . 1 1 15 15 ARG HA H 1 4.636 . . . . . . . . . . . 6064 1 69 . 1 1 15 15 ARG HE H 1 8.085 . . . . . . . . . . . 6064 1 70 . 1 1 15 15 ARG HB3 H 1 1.922 . . . . . . . . . . . 6064 1 71 . 1 1 15 15 ARG HB2 H 1 0.957 . . . . . . . . . . . 6064 1 72 . 1 1 15 15 ARG HG2 H 1 1.534 . . . . . . . . . . . 6064 1 73 . 1 1 15 15 ARG HG3 H 1 1.334 . . . . . . . . . . . 6064 1 74 . 1 1 15 15 ARG HD2 H 1 3.169 . . . . . . . . . . . 6064 1 75 . 1 1 15 15 ARG HD3 H 1 2.726 . . . . . . . . . . . 6064 1 76 . 1 1 16 16 SER H H 1 8.496 . . . . . . . . . . . 6064 1 77 . 1 1 16 16 SER HA H 1 3.035 . . . . . . . . . . . 6064 1 78 . 1 1 16 16 SER HB2 H 1 3.230 . . . . . . . . . . . 6064 1 79 . 1 1 16 16 SER HB3 H 1 3.493 . . . . . . . . . . . 6064 1 80 . 1 1 17 17 ASP H H 1 8.641 . . . . . . . . . . . 6064 1 81 . 1 1 17 17 ASP HA H 1 4.283 . . . . . . . . . . . 6064 1 82 . 1 1 17 17 ASP HB2 H 1 2.719 . . . . . . . . . . . 6064 1 83 . 1 1 17 17 ASP HB3 H 1 2.581 . . . . . . . . . . . 6064 1 84 . 1 1 18 18 HIS H H 1 7.135 . . . . . . . . . . . 6064 1 85 . 1 1 18 18 HIS HA H 1 4.344 . . . . . . . . . . . 6064 1 86 . 1 1 18 18 HIS HB2 H 1 3.285 . . . . . . . . . . . 6064 1 87 . 1 1 18 18 HIS HB3 H 1 3.146 . . . . . . . . . . . 6064 1 88 . 1 1 18 18 HIS HD2 H 1 6.829 . . . . . . . . . . . 6064 1 89 . 1 1 18 18 HIS HE1 H 1 7.890 . . . . . . . . . . . 6064 1 90 . 1 1 19 19 LEU H H 1 7.003 . . . . . . . . . . . 6064 1 91 . 1 1 19 19 LEU HA H 1 3.353 . . . . . . . . . . . 6064 1 92 . 1 1 19 19 LEU HB2 H 1 2.082 . . . . . . . . . . . 6064 1 93 . 1 1 19 19 LEU HB3 H 1 1.668 . . . . . . . . . . . 6064 1 94 . 1 1 19 19 LEU HD11 H 1 1.245 . . . . . . . . . . . 6064 1 95 . 1 1 19 19 LEU HD12 H 1 1.245 . . . . . . . . . . . 6064 1 96 . 1 1 19 19 LEU HD13 H 1 1.245 . . . . . . . . . . . 6064 1 97 . 1 1 19 19 LEU HD21 H 1 1.094 . . . . . . . . . . . 6064 1 98 . 1 1 19 19 LEU HD22 H 1 1.094 . . . . . . . . . . . 6064 1 99 . 1 1 19 19 LEU HD23 H 1 1.094 . . . . . . . . . . . 6064 1 100 . 1 1 20 20 THR H H 1 8.253 . . . . . . . . . . . 6064 1 101 . 1 1 20 20 THR HA H 1 3.736 . . . . . . . . . . . 6064 1 102 . 1 1 20 20 THR HB H 1 4.177 . . . . . . . . . . . 6064 1 103 . 1 1 20 20 THR HG21 H 1 1.233 . . . . . . . . . . . 6064 1 104 . 1 1 20 20 THR HG22 H 1 1.233 . . . . . . . . . . . 6064 1 105 . 1 1 20 20 THR HG23 H 1 1.233 . . . . . . . . . . . 6064 1 106 . 1 1 21 21 LEU H H 1 7.316 . . . . . . . . . . . 6064 1 107 . 1 1 21 21 LEU HA H 1 4.100 . . . . . . . . . . . 6064 1 108 . 1 1 21 21 LEU HB2 H 1 1.694 . . . . . . . . . . . 6064 1 109 . 1 1 21 21 LEU HB3 H 1 1.547 . . . . . . . . . . . 6064 1 110 . 1 1 21 21 LEU HD11 H 1 0.870 . . . . . . . . . . . 6064 1 111 . 1 1 21 21 LEU HD12 H 1 0.870 . . . . . . . . . . . 6064 1 112 . 1 1 21 21 LEU HD13 H 1 0.870 . . . . . . . . . . . 6064 1 113 . 1 1 21 21 LEU HD21 H 1 0.870 . . . . . . . . . . . 6064 1 114 . 1 1 21 21 LEU HD22 H 1 0.870 . . . . . . . . . . . 6064 1 115 . 1 1 21 21 LEU HD23 H 1 0.870 . . . . . . . . . . . 6064 1 116 . 1 1 22 22 HIS H H 1 7.474 . . . . . . . . . . . 6064 1 117 . 1 1 22 22 HIS HA H 1 4.191 . . . . . . . . . . . 6064 1 118 . 1 1 22 22 HIS HB3 H 1 2.878 . . . . . . . . . . . 6064 1 119 . 1 1 22 22 HIS HB2 H 1 3.196 . . . . . . . . . . . 6064 1 120 . 1 1 22 22 HIS HD2 H 1 7.355 . . . . . . . . . . . 6064 1 121 . 1 1 22 22 HIS HE1 H 1 7.909 . . . . . . . . . . . 6064 1 122 . 1 1 23 23 ILE H H 1 8.567 . . . . . . . . . . . 6064 1 123 . 1 1 23 23 ILE HA H 1 3.680 . . . . . . . . . . . 6064 1 124 . 1 1 23 23 ILE HB H 1 2.035 . . . . . . . . . . . 6064 1 125 . 1 1 23 23 ILE HG12 H 1 1.932 . . . . . . . . . . . 6064 1 126 . 1 1 23 23 ILE HG13 H 1 1.534 . . . . . . . . . . . 6064 1 127 . 1 1 23 23 ILE HG21 H 1 1.132 . . . . . . . . . . . 6064 1 128 . 1 1 23 23 ILE HG22 H 1 1.132 . . . . . . . . . . . 6064 1 129 . 1 1 23 23 ILE HG23 H 1 1.132 . . . . . . . . . . . 6064 1 130 . 1 1 23 23 ILE HD11 H 1 1.029 . . . . . . . . . . . 6064 1 131 . 1 1 23 23 ILE HD12 H 1 1.029 . . . . . . . . . . . 6064 1 132 . 1 1 23 23 ILE HD13 H 1 1.029 . . . . . . . . . . . 6064 1 133 . 1 1 24 24 LEU H H 1 7.278 . . . . . . . . . . . 6064 1 134 . 1 1 24 24 LEU HA H 1 4.090 . . . . . . . . . . . 6064 1 135 . 1 1 24 24 LEU HB2 H 1 1.845 . . . . . . . . . . . 6064 1 136 . 1 1 24 24 LEU HB3 H 1 1.576 . . . . . . . . . . . 6064 1 137 . 1 1 24 24 LEU HD21 H 1 0.951 . . . . . . . . . . . 6064 1 138 . 1 1 24 24 LEU HD22 H 1 0.951 . . . . . . . . . . . 6064 1 139 . 1 1 24 24 LEU HD23 H 1 0.951 . . . . . . . . . . . 6064 1 140 . 1 1 24 24 LEU HD11 H 1 0.888 . . . . . . . . . . . 6064 1 141 . 1 1 24 24 LEU HD12 H 1 0.888 . . . . . . . . . . . 6064 1 142 . 1 1 24 24 LEU HD13 H 1 0.888 . . . . . . . . . . . 6064 1 143 . 1 1 25 25 LEU H H 1 7.722 . . . . . . . . . . . 6064 1 144 . 1 1 25 25 LEU HA H 1 4.087 . . . . . . . . . . . 6064 1 145 . 1 1 25 25 LEU HB2 H 1 1.515 . . . . . . . . . . . 6064 1 146 . 1 1 25 25 LEU HG H 1 1.296 . . . . . . . . . . . 6064 1 147 . 1 1 25 25 LEU HD21 H 1 0.877 . . . . . . . . . . . 6064 1 148 . 1 1 25 25 LEU HD22 H 1 0.877 . . . . . . . . . . . 6064 1 149 . 1 1 25 25 LEU HD23 H 1 0.877 . . . . . . . . . . . 6064 1 150 . 1 1 25 25 LEU HD11 H 1 0.791 . . . . . . . . . . . 6064 1 151 . 1 1 25 25 LEU HD12 H 1 0.791 . . . . . . . . . . . 6064 1 152 . 1 1 25 25 LEU HD13 H 1 0.791 . . . . . . . . . . . 6064 1 153 . 1 1 26 26 HIS H H 1 7.421 . . . . . . . . . . . 6064 1 154 . 1 1 26 26 HIS HA H 1 4.524 . . . . . . . . . . . 6064 1 155 . 1 1 26 26 HIS HB2 H 1 3.289 . . . . . . . . . . . 6064 1 156 . 1 1 26 26 HIS HB3 H 1 3.221 . . . . . . . . . . . 6064 1 157 . 1 1 26 26 HIS HD2 H 1 6.544 . . . . . . . . . . . 6064 1 158 . 1 1 26 26 HIS HE1 H 1 7.962 . . . . . . . . . . . 6064 1 159 . 1 1 27 27 GLU H H 1 7.927 . . . . . . . . . . . 6064 1 160 . 1 1 27 27 GLU HA H 1 4.196 . . . . . . . . . . . 6064 1 161 . 1 1 27 27 GLU HB2 H 1 2.085 . . . . . . . . . . . 6064 1 162 . 1 1 28 28 ASN H H 1 8.426 . . . . . . . . . . . 6064 1 163 . 1 1 28 28 ASN HA H 1 4.674 . . . . . . . . . . . 6064 1 164 . 1 1 28 28 ASN HB2 H 1 2.857 . . . . . . . . . . . 6064 1 165 . 1 1 29 29 LYS H H 1 8.20 . . . . . . . . . . . 6064 1 166 . 1 1 29 29 LYS HA H 1 4.325 . . . . . . . . . . . 6064 1 stop_ save_