################################### # 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_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_1 _Assigned_chem_shift_list.Entry_ID 6561 _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 NOESY 1 $sample_1 . 6561 1 2 TOCSY 1 $sample_1 . 6561 1 3 DQCOSY 1 $sample_1 . 6561 1 4 '1H-15N HSQC' 1 $sample_1 . 6561 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 3 3 SER H H 1 8.560 0.01 . . . . . . . . . . 6561 1 2 . 1 1 3 3 SER HA H 1 4.487 0.01 . . . . . . . . . . 6561 1 3 . 1 1 3 3 SER HB2 H 1 3.869 0.01 . . . . . . . . . . 6561 1 4 . 1 1 3 3 SER HB3 H 1 3.923 0.01 . . . . . . . . . . 6561 1 5 . 1 1 4 4 ALA H H 1 8.415 0.01 . . . . . . . . . . 6561 1 6 . 1 1 4 4 ALA HA H 1 4.268 0.01 . . . . . . . . . . 6561 1 7 . 1 1 4 4 ALA HB1 H 1 1.331 0.01 . . . . . . . . . . 6561 1 8 . 1 1 4 4 ALA HB2 H 1 1.331 0.01 . . . . . . . . . . 6561 1 9 . 1 1 4 4 ALA HB3 H 1 1.331 0.01 . . . . . . . . . . 6561 1 10 . 1 1 5 5 TYR H H 1 7.994 0.01 . . . . . . . . . . 6561 1 11 . 1 1 5 5 TYR HA H 1 4.593 0.01 . . . . . . . . . . 6561 1 12 . 1 1 5 5 TYR HB2 H 1 2.965 0.01 . . . . . . . . . . 6561 1 13 . 1 1 5 5 TYR HB3 H 1 3.035 0.01 . . . . . . . . . . 6561 1 14 . 1 1 5 5 TYR HD1 H 1 7.110 0.01 . . . . . . . . . . 6561 1 15 . 1 1 5 5 TYR HD2 H 1 7.110 0.01 . . . . . . . . . . 6561 1 16 . 1 1 5 5 TYR HE1 H 1 6.829 0.01 . . . . . . . . . . 6561 1 17 . 1 1 5 5 TYR HE2 H 1 6.829 0.01 . . . . . . . . . . 6561 1 18 . 1 1 6 6 SER H H 1 7.921 0.01 . . . . . . . . . . 6561 1 19 . 1 1 6 6 SER HA H 1 4.542 0.01 . . . . . . . . . . 6561 1 20 . 1 1 6 6 SER HB2 H 1 3.908 0.01 . . . . . . . . . . 6561 1 21 . 1 1 6 6 SER HB3 H 1 4.076 0.01 . . . . . . . . . . 6561 1 22 . 1 1 7 7 LEU H H 1 8.576 0.01 . . . . . . . . . . 6561 1 23 . 1 1 7 7 LEU HA H 1 4.218 0.01 . . . . . . . . . . 6561 1 24 . 1 1 7 7 LEU HB2 H 1 1.818 0.01 . . . . . . . . . . 6561 1 25 . 1 1 7 7 LEU HB3 H 1 1.818 0.01 . . . . . . . . . . 6561 1 26 . 1 1 7 7 LEU HG H 1 1.681 0.01 . . . . . . . . . . 6561 1 27 . 1 1 7 7 LEU HD11 H 1 1.015 0.01 . . . . . . . . . . 6561 1 28 . 1 1 7 7 LEU HD12 H 1 1.015 0.01 . . . . . . . . . . 6561 1 29 . 1 1 7 7 LEU HD13 H 1 1.015 0.01 . . . . . . . . . . 6561 1 30 . 1 1 7 7 LEU HD21 H 1 0.954 0.01 . . . . . . . . . . 6561 1 31 . 1 1 7 7 LEU HD22 H 1 0.954 0.01 . . . . . . . . . . 6561 1 32 . 1 1 7 7 LEU HD23 H 1 0.954 0.01 . . . . . . . . . . 6561 1 33 . 1 1 8 8 GLN H H 1 8.307 0.01 . . . . . . . . . . 6561 1 34 . 1 1 8 8 GLN HA H 1 4.208 0.01 . . . . . . . . . . 6561 1 35 . 1 1 8 8 GLN HB2 H 1 2.139 0.01 . . . . . . . . . . 6561 1 36 . 1 1 8 8 GLN HB3 H 1 2.139 0.01 . . . . . . . . . . 6561 1 37 . 1 1 8 8 GLN HG2 H 1 2.441 0.01 . . . . . . . . . . 6561 1 38 . 1 1 8 8 GLN HG3 H 1 2.441 0.01 . . . . . . . . . . 6561 1 39 . 1 1 8 8 GLN HE21 H 1 6.829 0.01 . . . . . . . . . . 6561 1 40 . 1 1 8 8 GLN HE22 H 1 7.501 0.01 . . . . . . . . . . 6561 1 41 . 1 1 9 9 MET H H 1 8.191 0.01 . . . . . . . . . . 6561 1 42 . 1 1 9 9 MET HA H 1 4.365 0.01 . . . . . . . . . . 6561 1 43 . 1 1 9 9 MET HB2 H 1 2.135 0.01 . . . . . . . . . . 6561 1 44 . 1 1 9 9 MET HB3 H 1 2.224 0.01 . . . . . . . . . . 6561 1 45 . 1 1 9 9 MET HG2 H 1 2.587 0.01 . . . . . . . . . . 6561 1 46 . 1 1 9 9 MET HG3 H 1 2.674 0.01 . . . . . . . . . . 6561 1 47 . 1 1 10 10 GLY H H 1 8.344 0.01 . . . . . . . . . . 6561 1 48 . 1 1 10 10 GLY HA2 H 1 3.868 0.01 . . . . . . . . . . 6561 1 49 . 1 1 10 10 GLY HA3 H 1 3.778 0.01 . . . . . . . . . . 6561 1 50 . 1 1 11 11 ALA H H 1 8.310 0.01 . . . . . . . . . . 6561 1 51 . 1 1 11 11 ALA HA H 1 4.120 0.01 . . . . . . . . . . 6561 1 52 . 1 1 11 11 ALA HB1 H 1 1.576 0.01 . . . . . . . . . . 6561 1 53 . 1 1 11 11 ALA HB2 H 1 1.576 0.01 . . . . . . . . . . 6561 1 54 . 1 1 11 11 ALA HB3 H 1 1.576 0.01 . . . . . . . . . . 6561 1 55 . 1 1 12 12 THR H H 1 8.156 0.01 . . . . . . . . . . 6561 1 56 . 1 1 12 12 THR HA H 1 4.363 0.01 . . . . . . . . . . 6561 1 57 . 1 1 12 12 THR HB H 1 3.972 0.01 . . . . . . . . . . 6561 1 58 . 1 1 12 12 THR HG21 H 1 1.315 0.01 . . . . . . . . . . 6561 1 59 . 1 1 12 12 THR HG22 H 1 1.315 0.01 . . . . . . . . . . 6561 1 60 . 1 1 12 12 THR HG23 H 1 1.315 0.01 . . . . . . . . . . 6561 1 61 . 1 1 13 13 ALA H H 1 8.182 0.01 . . . . . . . . . . 6561 1 62 . 1 1 13 13 ALA HA H 1 4.088 0.01 . . . . . . . . . . 6561 1 63 . 1 1 13 13 ALA HB1 H 1 1.545 0.01 . . . . . . . . . . 6561 1 64 . 1 1 13 13 ALA HB2 H 1 1.545 0.01 . . . . . . . . . . 6561 1 65 . 1 1 13 13 ALA HB3 H 1 1.545 0.01 . . . . . . . . . . 6561 1 66 . 1 1 14 14 ILE H H 1 8.110 0.01 . . . . . . . . . . 6561 1 67 . 1 1 14 14 ILE HA H 1 3.686 0.01 . . . . . . . . . . 6561 1 68 . 1 1 14 14 ILE HB H 1 2.034 0.01 . . . . . . . . . . 6561 1 69 . 1 1 14 14 ILE HG12 H 1 1.278 0.01 . . . . . . . . . . 6561 1 70 . 1 1 14 14 ILE HG13 H 1 1.746 0.01 . . . . . . . . . . 6561 1 71 . 1 1 14 14 ILE HG21 H 1 0.983 0.01 . . . . . . . . . . 6561 1 72 . 1 1 14 14 ILE HG22 H 1 0.983 0.01 . . . . . . . . . . 6561 1 73 . 1 1 14 14 ILE HG23 H 1 0.983 0.01 . . . . . . . . . . 6561 1 74 . 1 1 14 14 ILE HD11 H 1 0.891 0.01 . . . . . . . . . . 6561 1 75 . 1 1 14 14 ILE HD12 H 1 0.891 0.01 . . . . . . . . . . 6561 1 76 . 1 1 14 14 ILE HD13 H 1 0.891 0.01 . . . . . . . . . . 6561 1 77 . 1 1 15 15 LYS H H 1 7.781 0.01 . . . . . . . . . . 6561 1 78 . 1 1 15 15 LYS HA H 1 3.949 0.01 . . . . . . . . . . 6561 1 79 . 1 1 15 15 LYS HB2 H 1 1.686 0.01 . . . . . . . . . . 6561 1 80 . 1 1 15 15 LYS HB3 H 1 1.732 0.01 . . . . . . . . . . 6561 1 81 . 1 1 15 15 LYS HG2 H 1 1.477 0.01 . . . . . . . . . . 6561 1 82 . 1 1 15 15 LYS HG3 H 1 1.477 0.01 . . . . . . . . . . 6561 1 83 . 1 1 15 15 LYS HD2 H 1 1.984 0.01 . . . . . . . . . . 6561 1 84 . 1 1 15 15 LYS HD3 H 1 2.040 0.01 . . . . . . . . . . 6561 1 85 . 1 1 15 15 LYS HE2 H 1 3.002 0.01 . . . . . . . . . . 6561 1 86 . 1 1 15 15 LYS HE3 H 1 3.002 0.01 . . . . . . . . . . 6561 1 87 . 1 1 16 16 GLN H H 1 7.957 0.01 . . . . . . . . . . 6561 1 88 . 1 1 16 16 GLN HA H 1 4.190 0.01 . . . . . . . . . . 6561 1 89 . 1 1 16 16 GLN HB2 H 1 2.173 0.01 . . . . . . . . . . 6561 1 90 . 1 1 16 16 GLN HB3 H 1 2.228 0.01 . . . . . . . . . . 6561 1 91 . 1 1 16 16 GLN HG2 H 1 2.393 0.01 . . . . . . . . . . 6561 1 92 . 1 1 16 16 GLN HG3 H 1 2.581 0.01 . . . . . . . . . . 6561 1 93 . 1 1 16 16 GLN HE21 H 1 7.200 0.01 . . . . . . . . . . 6561 1 94 . 1 1 16 16 GLN HE22 H 1 6.886 0.01 . . . . . . . . . . 6561 1 95 . 1 1 17 17 VAL H H 1 8.224 0.01 . . . . . . . . . . 6561 1 96 . 1 1 17 17 VAL HA H 1 3.569 0.01 . . . . . . . . . . 6561 1 97 . 1 1 17 17 VAL HB H 1 2.161 0.01 . . . . . . . . . . 6561 1 98 . 1 1 17 17 VAL HG11 H 1 1.037 0.01 . . . . . . . . . . 6561 1 99 . 1 1 17 17 VAL HG12 H 1 1.037 0.01 . . . . . . . . . . 6561 1 100 . 1 1 17 17 VAL HG13 H 1 1.037 0.01 . . . . . . . . . . 6561 1 101 . 1 1 17 17 VAL HG21 H 1 0.802 0.01 . . . . . . . . . . 6561 1 102 . 1 1 17 17 VAL HG22 H 1 0.802 0.01 . . . . . . . . . . 6561 1 103 . 1 1 17 17 VAL HG23 H 1 0.802 0.01 . . . . . . . . . . 6561 1 104 . 1 1 18 18 LYS H H 1 8.217 0.01 . . . . . . . . . . 6561 1 105 . 1 1 18 18 LYS HA H 1 3.835 0.01 . . . . . . . . . . 6561 1 106 . 1 1 18 18 LYS HB2 H 1 1.703 0.01 . . . . . . . . . . 6561 1 107 . 1 1 18 18 LYS HB3 H 1 1.703 0.01 . . . . . . . . . . 6561 1 108 . 1 1 18 18 LYS HG2 H 1 1.357 0.01 . . . . . . . . . . 6561 1 109 . 1 1 18 18 LYS HG3 H 1 1.357 0.01 . . . . . . . . . . 6561 1 110 . 1 1 18 18 LYS HD2 H 1 1.907 0.01 . . . . . . . . . . 6561 1 111 . 1 1 18 18 LYS HD3 H 1 1.907 0.01 . . . . . . . . . . 6561 1 112 . 1 1 18 18 LYS HE2 H 1 2.877 0.01 . . . . . . . . . . 6561 1 113 . 1 1 18 18 LYS HE3 H 1 2.877 0.01 . . . . . . . . . . 6561 1 114 . 1 1 19 19 LYS H H 1 7.574 0.01 . . . . . . . . . . 6561 1 115 . 1 1 19 19 LYS HA H 1 3.994 0.01 . . . . . . . . . . 6561 1 116 . 1 1 19 19 LYS HB2 H 1 1.655 0.01 . . . . . . . . . . 6561 1 117 . 1 1 19 19 LYS HB3 H 1 1.717 0.01 . . . . . . . . . . 6561 1 118 . 1 1 19 19 LYS HG2 H 1 1.428 0.01 . . . . . . . . . . 6561 1 119 . 1 1 19 19 LYS HG3 H 1 1.428 0.01 . . . . . . . . . . 6561 1 120 . 1 1 19 19 LYS HD2 H 1 1.977 0.01 . . . . . . . . . . 6561 1 121 . 1 1 19 19 LYS HD3 H 1 1.919 0.01 . . . . . . . . . . 6561 1 122 . 1 1 19 19 LYS HE2 H 1 2.987 0.01 . . . . . . . . . . 6561 1 123 . 1 1 19 19 LYS HE3 H 1 2.987 0.01 . . . . . . . . . . 6561 1 124 . 1 1 20 20 LEU H H 1 7.686 0.01 . . . . . . . . . . 6561 1 125 . 1 1 20 20 LEU HA H 1 3.803 0.01 . . . . . . . . . . 6561 1 126 . 1 1 20 20 LEU HB2 H 1 1.546 0.01 . . . . . . . . . . 6561 1 127 . 1 1 20 20 LEU HB3 H 1 1.546 0.01 . . . . . . . . . . 6561 1 128 . 1 1 20 20 LEU HG H 1 1.215 0.01 . . . . . . . . . . 6561 1 129 . 1 1 20 20 LEU HD11 H 1 0.729 0.01 . . . . . . . . . . 6561 1 130 . 1 1 20 20 LEU HD12 H 1 0.729 0.01 . . . . . . . . . . 6561 1 131 . 1 1 20 20 LEU HD13 H 1 0.729 0.01 . . . . . . . . . . 6561 1 132 . 1 1 20 20 LEU HD21 H 1 0.692 0.01 . . . . . . . . . . 6561 1 133 . 1 1 20 20 LEU HD22 H 1 0.692 0.01 . . . . . . . . . . 6561 1 134 . 1 1 20 20 LEU HD23 H 1 0.692 0.01 . . . . . . . . . . 6561 1 135 . 1 1 21 21 PHE H H 1 8.056 0.01 . . . . . . . . . . 6561 1 136 . 1 1 21 21 PHE HA H 1 4.204 0.01 . . . . . . . . . . 6561 1 137 . 1 1 21 21 PHE HB2 H 1 3.255 0.01 . . . . . . . . . . 6561 1 138 . 1 1 21 21 PHE HB3 H 1 3.196 0.01 . . . . . . . . . . 6561 1 139 . 1 1 21 21 PHE HD1 H 1 7.143 0.01 . . . . . . . . . . 6561 1 140 . 1 1 21 21 PHE HD2 H 1 7.143 0.01 . . . . . . . . . . 6561 1 141 . 1 1 21 21 PHE HZ H 1 7.147 0.01 . . . . . . . . . . 6561 1 142 . 1 1 22 22 LYS H H 1 7.900 0.01 . . . . . . . . . . 6561 1 143 . 1 1 22 22 LYS HA H 1 4.316 0.01 . . . . . . . . . . 6561 1 144 . 1 1 22 22 LYS HB2 H 1 1.631 0.01 . . . . . . . . . . 6561 1 145 . 1 1 22 22 LYS HB3 H 1 1.596 0.01 . . . . . . . . . . 6561 1 146 . 1 1 22 22 LYS HD2 H 1 1.784 0.01 . . . . . . . . . . 6561 1 147 . 1 1 22 22 LYS HD3 H 1 1.991 0.01 . . . . . . . . . . 6561 1 148 . 1 1 22 22 LYS HE2 H 1 3.026 0.01 . . . . . . . . . . 6561 1 149 . 1 1 22 22 LYS HE3 H 1 3.026 0.01 . . . . . . . . . . 6561 1 150 . 1 1 23 23 LYS H H 1 7.905 0.01 . . . . . . . . . . 6561 1 151 . 1 1 23 23 LYS HA H 1 4.111 0.01 . . . . . . . . . . 6561 1 152 . 1 1 23 23 LYS HB2 H 1 1.596 0.01 . . . . . . . . . . 6561 1 153 . 1 1 23 23 LYS HB3 H 1 1.632 0.01 . . . . . . . . . . 6561 1 154 . 1 1 23 23 LYS HG2 H 1 1.594 0.01 . . . . . . . . . . 6561 1 155 . 1 1 23 23 LYS HG3 H 1 1.683 0.01 . . . . . . . . . . 6561 1 156 . 1 1 23 23 LYS HE2 H 1 2.931 0.01 . . . . . . . . . . 6561 1 157 . 1 1 23 23 LYS HE3 H 1 2.931 0.01 . . . . . . . . . . 6561 1 158 . 1 1 24 24 TRP H H 1 7.902 0.01 . . . . . . . . . . 6561 1 159 . 1 1 24 24 TRP HA H 1 4.733 0.01 . . . . . . . . . . 6561 1 160 . 1 1 24 24 TRP HB3 H 1 3.082 0.01 . . . . . . . . . . 6561 1 161 . 1 1 24 24 TRP HD1 H 1 7.050 0.01 . . . . . . . . . . 6561 1 162 . 1 1 24 24 TRP HE1 H 1 10.378 0.01 . . . . . . . . . . 6561 1 163 . 1 1 24 24 TRP HE3 H 1 6.816 0.01 . . . . . . . . . . 6561 1 164 . 1 1 24 24 TRP HZ2 H 1 7.381 0.01 . . . . . . . . . . 6561 1 165 . 1 1 24 24 TRP HZ3 H 1 6.721 0.01 . . . . . . . . . . 6561 1 166 . 1 1 24 24 TRP HH2 H 1 7.014 0.01 . . . . . . . . . . 6561 1 167 . 1 1 25 25 GLY H H 1 7.898 0.01 . . . . . . . . . . 6561 1 168 . 1 1 25 25 GLY HA2 H 1 3.914 0.01 . . . . . . . . . . 6561 1 169 . 1 1 25 25 GLY HA3 H 1 4.170 0.01 . . . . . . . . . . 6561 1 170 . 1 1 26 26 TRP H H 1 8.055 0.01 . . . . . . . . . . 6561 1 171 . 1 1 26 26 TRP HA H 1 4.704 0.01 . . . . . . . . . . 6561 1 172 . 1 1 26 26 TRP HB2 H 1 3.045 0.01 . . . . . . . . . . 6561 1 173 . 1 1 26 26 TRP HB3 H 1 3.316 0.01 . . . . . . . . . . 6561 1 174 . 1 1 26 26 TRP HD1 H 1 7.177 0.01 . . . . . . . . . . 6561 1 175 . 1 1 26 26 TRP HE1 H 1 10.486 0.01 . . . . . . . . . . 6561 1 176 . 1 1 26 26 TRP HE3 H 1 7.232 0.01 . . . . . . . . . . 6561 1 177 . 1 1 26 26 TRP HZ2 H 1 7.410 0.01 . . . . . . . . . . 6561 1 178 . 1 1 26 26 TRP HZ3 H 1 6.885 0.01 . . . . . . . . . . 6561 1 179 . 1 1 26 26 TRP HH2 H 1 7.031 0.01 . . . . . . . . . . 6561 1 stop_ save_