################################### # 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 4916 _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_ref_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 ; Prochiral metylene proteons, HG2, HG3, HD2, HD3, HE2 and HE3 were not stereospecifically assigned. ; _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 . 4916 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 HIS HA H 1 4.225 . . 1 . . . . . . . . 4916 1 2 . 1 1 1 1 HIS HB2 H 1 3.240 . . 1 . . . . . . . . 4916 1 3 . 1 1 1 1 HIS HB3 H 1 3.240 . . 1 . . . . . . . . 4916 1 4 . 1 1 1 1 HIS HE1 H 1 8.130 . . 1 . . . . . . . . 4916 1 5 . 1 1 1 1 HIS HD2 H 1 7.174 . . 1 . . . . . . . . 4916 1 6 . 1 1 2 2 SER HA H 1 4.524 . . 1 . . . . . . . . 4916 1 7 . 1 1 2 2 SER HB2 H 1 3.858 . . 1 . . . . . . . . 4916 1 8 . 1 1 2 2 SER HB3 H 1 3.858 . . 1 . . . . . . . . 4916 1 9 . 1 1 3 3 ASP H H 1 8.702 . . 1 . . . . . . . . 4916 1 10 . 1 1 3 3 ASP HA H 1 4.647 . . 1 . . . . . . . . 4916 1 11 . 1 1 3 3 ASP HB2 H 1 2.663 . . 1 . . . . . . . . 4916 1 12 . 1 1 3 3 ASP HB3 H 1 2.719 . . 1 . . . . . . . . 4916 1 13 . 1 1 4 4 GLY H H 1 8.344 . . 1 . . . . . . . . 4916 1 14 . 1 1 4 4 GLY HA2 H 1 3.889 . . 1 . . . . . . . . 4916 1 15 . 1 1 4 4 GLY HA3 H 1 3.889 . . 1 . . . . . . . . 4916 1 16 . 1 1 5 5 ILE H H 1 7.862 . . 1 . . . . . . . . 4916 1 17 . 1 1 5 5 ILE HA H 1 4.074 . . 1 . . . . . . . . 4916 1 18 . 1 1 5 5 ILE HB H 1 1.734 . . 1 . . . . . . . . 4916 1 19 . 1 1 5 5 ILE HG12 H 1 1.019 . . 2 . . . . . . . . 4916 1 20 . 1 1 5 5 ILE HG13 H 1 1.220 . . 2 . . . . . . . . 4916 1 21 . 1 1 5 5 ILE HG21 H 1 0.729 . . 1 . . . . . . . . 4916 1 22 . 1 1 5 5 ILE HG22 H 1 0.729 . . 1 . . . . . . . . 4916 1 23 . 1 1 5 5 ILE HG23 H 1 0.729 . . 1 . . . . . . . . 4916 1 24 . 1 1 5 5 ILE HD11 H 1 0.760 . . 1 . . . . . . . . 4916 1 25 . 1 1 5 5 ILE HD12 H 1 0.760 . . 1 . . . . . . . . 4916 1 26 . 1 1 5 5 ILE HD13 H 1 0.760 . . 1 . . . . . . . . 4916 1 27 . 1 1 6 6 PHE H H 1 8.388 . . 1 . . . . . . . . 4916 1 28 . 1 1 6 6 PHE HA H 1 4.747 . . 1 . . . . . . . . 4916 1 29 . 1 1 6 6 PHE HB2 H 1 2.990 . . 1 . . . . . . . . 4916 1 30 . 1 1 6 6 PHE HB3 H 1 3.180 . . 1 . . . . . . . . 4916 1 31 . 1 1 6 6 PHE HD1 H 1 7.226 . . 1 . . . . . . . . 4916 1 32 . 1 1 6 6 PHE HD2 H 1 7.226 . . 1 . . . . . . . . 4916 1 33 . 1 1 6 6 PHE HE1 H 1 7.311 . . 1 . . . . . . . . 4916 1 34 . 1 1 6 6 PHE HE2 H 1 7.311 . . 1 . . . . . . . . 4916 1 35 . 1 1 6 6 PHE HZ H 1 7.273 . . 1 . . . . . . . . 4916 1 36 . 1 1 7 7 THR H H 1 8.062 . . 1 . . . . . . . . 4916 1 37 . 1 1 7 7 THR HA H 1 4.302 . . 1 . . . . . . . . 4916 1 38 . 1 1 7 7 THR HB H 1 4.220 . . 1 . . . . . . . . 4916 1 39 . 1 1 7 7 THR HG21 H 1 1.162 . . 1 . . . . . . . . 4916 1 40 . 1 1 7 7 THR HG22 H 1 1.162 . . 1 . . . . . . . . 4916 1 41 . 1 1 7 7 THR HG23 H 1 1.162 . . 1 . . . . . . . . 4916 1 42 . 1 1 8 8 ASP H H 1 8.336 . . 1 . . . . . . . . 4916 1 43 . 1 1 8 8 ASP HA H 1 4.604 . . 1 . . . . . . . . 4916 1 44 . 1 1 8 8 ASP HB2 H 1 2.724 . . 1 . . . . . . . . 4916 1 45 . 1 1 8 8 ASP HB3 H 1 2.724 . . 1 . . . . . . . . 4916 1 46 . 1 1 9 9 SER H H 1 8.326 . . 1 . . . . . . . . 4916 1 47 . 1 1 9 9 SER HA H 1 4.265 . . 1 . . . . . . . . 4916 1 48 . 1 1 9 9 SER HB2 H 1 3.816 . . 1 . . . . . . . . 4916 1 49 . 1 1 9 9 SER HB3 H 1 3.797 . . 1 . . . . . . . . 4916 1 50 . 1 1 10 10 TYR H H 1 8.213 . . 1 . . . . . . . . 4916 1 51 . 1 1 10 10 TYR HA H 1 4.494 . . 1 . . . . . . . . 4916 1 52 . 1 1 10 10 TYR HB2 H 1 3.045 . . 1 . . . . . . . . 4916 1 53 . 1 1 10 10 TYR HB3 H 1 3.102 . . 1 . . . . . . . . 4916 1 54 . 1 1 10 10 TYR HD1 H 1 7.110 . . 1 . . . . . . . . 4916 1 55 . 1 1 10 10 TYR HD2 H 1 7.110 . . 1 . . . . . . . . 4916 1 56 . 1 1 10 10 TYR HE1 H 1 6.800 . . 1 . . . . . . . . 4916 1 57 . 1 1 10 10 TYR HE2 H 1 6.800 . . 1 . . . . . . . . 4916 1 58 . 1 1 11 11 SER H H 1 8.145 . . 1 . . . . . . . . 4916 1 59 . 1 1 11 11 SER HA H 1 4.239 . . 1 . . . . . . . . 4916 1 60 . 1 1 11 11 SER HB2 H 1 3.910 . . 1 . . . . . . . . 4916 1 61 . 1 1 11 11 SER HB3 H 1 3.832 . . 1 . . . . . . . . 4916 1 62 . 1 1 12 12 ARG H H 1 8.095 . . 1 . . . . . . . . 4916 1 63 . 1 1 12 12 ARG HA H 1 4.085 . . 1 . . . . . . . . 4916 1 64 . 1 1 12 12 ARG HB2 H 1 1.665 . . 1 . . . . . . . . 4916 1 65 . 1 1 12 12 ARG HB3 H 1 1.665 . . 1 . . . . . . . . 4916 1 66 . 1 1 12 12 ARG HG2 H 1 1.386 . . 1 . . . . . . . . 4916 1 67 . 1 1 12 12 ARG HG3 H 1 1.386 . . 1 . . . . . . . . 4916 1 68 . 1 1 12 12 ARG HD2 H 1 3.081 . . 1 . . . . . . . . 4916 1 69 . 1 1 12 12 ARG HD3 H 1 3.081 . . 1 . . . . . . . . 4916 1 70 . 1 1 13 13 TYR H H 1 7.949 . . 1 . . . . . . . . 4916 1 71 . 1 1 13 13 TYR HA H 1 4.503 . . 1 . . . . . . . . 4916 1 72 . 1 1 13 13 TYR HB2 H 1 2.924 . . 1 . . . . . . . . 4916 1 73 . 1 1 13 13 TYR HB3 H 1 3.093 . . 1 . . . . . . . . 4916 1 74 . 1 1 13 13 TYR HD1 H 1 7.083 . . 1 . . . . . . . . 4916 1 75 . 1 1 13 13 TYR HD2 H 1 7.083 . . 1 . . . . . . . . 4916 1 76 . 1 1 13 13 TYR HE1 H 1 6.815 . . 1 . . . . . . . . 4916 1 77 . 1 1 13 13 TYR HE2 H 1 6.815 . . 1 . . . . . . . . 4916 1 78 . 1 1 14 14 ARG H H 1 7.958 . . 1 . . . . . . . . 4916 1 79 . 1 1 14 14 ARG HA H 1 4.130 . . 1 . . . . . . . . 4916 1 80 . 1 1 14 14 ARG HB2 H 1 1.782 . . 1 . . . . . . . . 4916 1 81 . 1 1 14 14 ARG HB3 H 1 1.712 . . 1 . . . . . . . . 4916 1 82 . 1 1 14 14 ARG HG2 H 1 1.520 . . 2 . . . . . . . . 4916 1 83 . 1 1 14 14 ARG HG3 H 1 1.572 . . 2 . . . . . . . . 4916 1 84 . 1 1 14 14 ARG HD2 H 1 3.122 . . 1 . . . . . . . . 4916 1 85 . 1 1 14 14 ARG HD3 H 1 3.122 . . 1 . . . . . . . . 4916 1 86 . 1 1 15 15 LYS H H 1 8.142 . . 1 . . . . . . . . 4916 1 87 . 1 1 15 15 LYS HA H 1 4.188 . . 1 . . . . . . . . 4916 1 88 . 1 1 15 15 LYS HB2 H 1 1.825 . . 1 . . . . . . . . 4916 1 89 . 1 1 15 15 LYS HB3 H 1 1.773 . . 1 . . . . . . . . 4916 1 90 . 1 1 15 15 LYS HG2 H 1 1.469 . . 2 . . . . . . . . 4916 1 91 . 1 1 15 15 LYS HG3 H 1 1.391 . . 2 . . . . . . . . 4916 1 92 . 1 1 15 15 LYS HD2 H 1 1.678 . . 1 . . . . . . . . 4916 1 93 . 1 1 15 15 LYS HD3 H 1 1.678 . . 1 . . . . . . . . 4916 1 94 . 1 1 15 15 LYS HE2 H 1 2.982 . . 1 . . . . . . . . 4916 1 95 . 1 1 15 15 LYS HE3 H 1 2.982 . . 1 . . . . . . . . 4916 1 96 . 1 1 16 16 GLN H H 1 8.278 . . 1 . . . . . . . . 4916 1 97 . 1 1 16 16 GLN HA H 1 4.257 . . 1 . . . . . . . . 4916 1 98 . 1 1 16 16 GLN HB2 H 1 2.072 . . 1 . . . . . . . . 4916 1 99 . 1 1 16 16 GLN HB3 H 1 2.016 . . 1 . . . . . . . . 4916 1 100 . 1 1 16 16 GLN HG2 H 1 2.372 . . 1 . . . . . . . . 4916 1 101 . 1 1 16 16 GLN HG3 H 1 2.372 . . 1 . . . . . . . . 4916 1 102 . 1 1 16 16 GLN HE21 H 1 7.512 . . 1 . . . . . . . . 4916 1 103 . 1 1 16 16 GLN HE22 H 1 6.869 . . 1 . . . . . . . . 4916 1 104 . 1 1 17 17 MET H H 1 8.252 . . 1 . . . . . . . . 4916 1 105 . 1 1 17 17 MET HA H 1 4.408 . . 1 . . . . . . . . 4916 1 106 . 1 1 17 17 MET HB2 H 1 1.960 . . 1 . . . . . . . . 4916 1 107 . 1 1 17 17 MET HB3 H 1 2.040 . . 1 . . . . . . . . 4916 1 108 . 1 1 17 17 MET HG2 H 1 2.536 . . 2 . . . . . . . . 4916 1 109 . 1 1 17 17 MET HG3 H 1 2.460 . . 2 . . . . . . . . 4916 1 110 . 1 1 17 17 MET HE1 H 1 2.059 . . 1 . . . . . . . . 4916 1 111 . 1 1 17 17 MET HE2 H 1 2.059 . . 1 . . . . . . . . 4916 1 112 . 1 1 17 17 MET HE3 H 1 2.059 . . 1 . . . . . . . . 4916 1 113 . 1 1 18 18 ALA H H 1 8.173 . . 1 . . . . . . . . 4916 1 114 . 1 1 18 18 ALA HA H 1 4.319 . . 1 . . . . . . . . 4916 1 115 . 1 1 18 18 ALA HB1 H 1 1.383 . . 1 . . . . . . . . 4916 1 116 . 1 1 18 18 ALA HB2 H 1 1.383 . . 1 . . . . . . . . 4916 1 117 . 1 1 18 18 ALA HB3 H 1 1.383 . . 1 . . . . . . . . 4916 1 118 . 1 1 19 19 VAL H H 1 8.030 . . 1 . . . . . . . . 4916 1 119 . 1 1 19 19 VAL HA H 1 4.045 . . 1 . . . . . . . . 4916 1 120 . 1 1 19 19 VAL HB H 1 2.048 . . 1 . . . . . . . . 4916 1 121 . 1 1 19 19 VAL HG11 H 1 0.924 . . 2 . . . . . . . . 4916 1 122 . 1 1 19 19 VAL HG12 H 1 0.924 . . 2 . . . . . . . . 4916 1 123 . 1 1 19 19 VAL HG13 H 1 0.924 . . 2 . . . . . . . . 4916 1 124 . 1 1 19 19 VAL HG21 H 1 0.951 . . 2 . . . . . . . . 4916 1 125 . 1 1 19 19 VAL HG22 H 1 0.951 . . 2 . . . . . . . . 4916 1 126 . 1 1 19 19 VAL HG23 H 1 0.951 . . 2 . . . . . . . . 4916 1 127 . 1 1 20 20 LYS H H 1 8.341 . . 1 . . . . . . . . 4916 1 128 . 1 1 20 20 LYS HA H 1 4.309 . . 1 . . . . . . . . 4916 1 129 . 1 1 20 20 LYS HB2 H 1 1.756 . . 1 . . . . . . . . 4916 1 130 . 1 1 20 20 LYS HB3 H 1 1.815 . . 1 . . . . . . . . 4916 1 131 . 1 1 20 20 LYS HG2 H 1 1.452 . . 2 . . . . . . . . 4916 1 132 . 1 1 20 20 LYS HG3 H 1 1.386 . . 2 . . . . . . . . 4916 1 133 . 1 1 20 20 LYS HD2 H 1 1.674 . . 1 . . . . . . . . 4916 1 134 . 1 1 20 20 LYS HD3 H 1 1.674 . . 1 . . . . . . . . 4916 1 135 . 1 1 20 20 LYS HE2 H 1 2.990 . . 1 . . . . . . . . 4916 1 136 . 1 1 20 20 LYS HE3 H 1 2.990 . . 1 . . . . . . . . 4916 1 137 . 1 1 21 21 LYS H H 1 8.359 . . 1 . . . . . . . . 4916 1 138 . 1 1 21 21 LYS HA H 1 4.261 . . 1 . . . . . . . . 4916 1 139 . 1 1 21 21 LYS HB2 H 1 1.820 . . 1 . . . . . . . . 4916 1 140 . 1 1 21 21 LYS HB3 H 1 1.760 . . 1 . . . . . . . . 4916 1 141 . 1 1 21 21 LYS HG2 H 1 1.464 . . 1 . . . . . . . . 4916 1 142 . 1 1 21 21 LYS HG3 H 1 1.412 . . 1 . . . . . . . . 4916 1 143 . 1 1 21 21 LYS HD2 H 1 1.680 . . 1 . . . . . . . . 4916 1 144 . 1 1 21 21 LYS HD3 H 1 1.680 . . 1 . . . . . . . . 4916 1 145 . 1 1 21 21 LYS HE2 H 1 2.990 . . 1 . . . . . . . . 4916 1 146 . 1 1 21 21 LYS HE3 H 1 2.990 . . 1 . . . . . . . . 4916 1 147 . 1 1 22 22 NH2 HN1 H 1 7.630 . . 2 . . . . . . . . 4916 1 148 . 1 1 22 22 NH2 HN2 H 1 7.124 . . 2 . . . . . . . . 4916 1 stop_ save_