################################### # 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_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_1 _Assigned_chem_shift_list.Entry_ID 6296 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $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 . 6296 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 GLU HA H 1 4.336 0.02 . 1 . . . . . . . . 6296 1 2 . 1 1 1 1 GLU HG2 H 1 2.4 0.02 . 2 . . . . . . . . 6296 1 3 . 1 1 1 1 GLU HB2 H 1 2.202 0.02 . 1 . . . . . . . . 6296 1 4 . 1 1 1 1 GLU HB3 H 1 2.202 0.02 . 1 . . . . . . . . 6296 1 5 . 1 1 1 1 GLU HG3 H 1 2.524 0.02 . 2 . . . . . . . . 6296 1 6 . 1 1 2 2 THR H H 1 8.91 0.02 . 1 . . . . . . . . 6296 1 7 . 1 1 2 2 THR HA H 1 4.647 0.02 . 1 . . . . . . . . 6296 1 8 . 1 1 2 2 THR HB H 1 4.799 0.02 . 1 . . . . . . . . 6296 1 9 . 1 1 2 2 THR HG21 H 1 1.372 0.02 . 1 . . . . . . . . 6296 1 10 . 1 1 2 2 THR HG22 H 1 1.372 0.02 . 1 . . . . . . . . 6296 1 11 . 1 1 2 2 THR HG23 H 1 1.372 0.02 . 1 . . . . . . . . 6296 1 12 . 1 1 3 3 ARG H H 1 9.052 0.02 . 1 . . . . . . . . 6296 1 13 . 1 1 3 3 ARG HA H 1 4.036 0.02 . 1 . . . . . . . . 6296 1 14 . 1 1 3 3 ARG HB2 H 1 1.943 0.02 . 2 . . . . . . . . 6296 1 15 . 1 1 3 3 ARG HG2 H 1 1.821 0.02 . 2 . . . . . . . . 6296 1 16 . 1 1 3 3 ARG HB3 H 1 1.893 0.02 . 2 . . . . . . . . 6296 1 17 . 1 1 3 3 ARG HD2 H 1 3.267 0.02 . 1 . . . . . . . . 6296 1 18 . 1 1 3 3 ARG HD3 H 1 3.267 0.02 . 1 . . . . . . . . 6296 1 19 . 1 1 3 3 ARG HG3 H 1 1.714 0.02 . 2 . . . . . . . . 6296 1 20 . 1 1 3 3 ARG HE H 1 7.25 0.02 . 1 . . . . . . . . 6296 1 21 . 1 1 4 4 GLU H H 1 8.457 0.02 . 1 . . . . . . . . 6296 1 22 . 1 1 4 4 GLU HA H 1 4.096 0.02 . 1 . . . . . . . . 6296 1 23 . 1 1 4 4 GLU HG2 H 1 2.548 0.02 . 2 . . . . . . . . 6296 1 24 . 1 1 4 4 GLU HB2 H 1 2.162 0.02 . 2 . . . . . . . . 6296 1 25 . 1 1 4 4 GLU HB3 H 1 1.992 0.02 . 2 . . . . . . . . 6296 1 26 . 1 1 4 4 GLU HG3 H 1 2.463 0.02 . 2 . . . . . . . . 6296 1 27 . 1 1 5 5 GLN H H 1 7.682 0.02 . 1 . . . . . . . . 6296 1 28 . 1 1 5 5 GLN HA H 1 3.936 0.02 . 1 . . . . . . . . 6296 1 29 . 1 1 5 5 GLN HB2 H 1 2.355 0.02 . 2 . . . . . . . . 6296 1 30 . 1 1 5 5 GLN HB3 H 1 2.078 0.02 . 2 . . . . . . . . 6296 1 31 . 1 1 5 5 GLN HG2 H 1 2.547 0.02 . 2 . . . . . . . . 6296 1 32 . 1 1 5 5 GLN HG3 H 1 2.453 0.02 . 2 . . . . . . . . 6296 1 33 . 1 1 5 5 GLN HE21 H 1 7.403 0.02 . 2 . . . . . . . . 6296 1 34 . 1 1 5 5 GLN HE22 H 1 6.862 0.02 . 2 . . . . . . . . 6296 1 35 . 1 1 6 6 ARG H H 1 8.296 0.02 . 1 . . . . . . . . 6296 1 36 . 1 1 6 6 ARG HA H 1 4.013 0.02 . 1 . . . . . . . . 6296 1 37 . 1 1 6 6 ARG HB2 H 1 1.966 0.02 . 2 . . . . . . . . 6296 1 38 . 1 1 6 6 ARG HG2 H 1 1.705 0.02 . 2 . . . . . . . . 6296 1 39 . 1 1 6 6 ARG HD2 H 1 3.211 0.02 . 1 . . . . . . . . 6296 1 40 . 1 1 6 6 ARG HB3 H 1 1.879 0.02 . 2 . . . . . . . . 6296 1 41 . 1 1 6 6 ARG HD3 H 1 3.211 0.02 . 1 . . . . . . . . 6296 1 42 . 1 1 6 6 ARG HG3 H 1 1.625 0.02 . 2 . . . . . . . . 6296 1 43 . 1 1 6 6 ARG HE H 1 7.36 0.02 . 1 . . . . . . . . 6296 1 44 . 1 1 7 7 ALA H H 1 8.114 0.02 . 1 . . . . . . . . 6296 1 45 . 1 1 7 7 ALA HA H 1 4.078 0.02 . 1 . . . . . . . . 6296 1 46 . 1 1 7 7 ALA HB1 H 1 1.562 0.02 . 1 . . . . . . . . 6296 1 47 . 1 1 7 7 ALA HB2 H 1 1.562 0.02 . 1 . . . . . . . . 6296 1 48 . 1 1 7 7 ALA HB3 H 1 1.562 0.02 . 1 . . . . . . . . 6296 1 49 . 1 1 8 8 ILE H H 1 8.063 0.02 . 1 . . . . . . . . 6296 1 50 . 1 1 8 8 ILE HA H 1 3.779 0.02 . 1 . . . . . . . . 6296 1 51 . 1 1 8 8 ILE HB H 1 1.924 0.02 . 1 . . . . . . . . 6296 1 52 . 1 1 8 8 ILE HG12 H 1 1.83 0.02 . 2 . . . . . . . . 6296 1 53 . 1 1 8 8 ILE HG13 H 1 1.188 0.02 . 2 . . . . . . . . 6296 1 54 . 1 1 8 8 ILE HG21 H 1 0.952 0.02 . 1 . . . . . . . . 6296 1 55 . 1 1 8 8 ILE HG22 H 1 0.952 0.02 . 1 . . . . . . . . 6296 1 56 . 1 1 8 8 ILE HG23 H 1 0.952 0.02 . 1 . . . . . . . . 6296 1 57 . 1 1 8 8 ILE HD11 H 1 0.877 0.02 . 1 . . . . . . . . 6296 1 58 . 1 1 8 8 ILE HD12 H 1 0.877 0.02 . 1 . . . . . . . . 6296 1 59 . 1 1 8 8 ILE HD13 H 1 0.877 0.02 . 1 . . . . . . . . 6296 1 60 . 1 1 9 9 ARG H H 1 8.049 0.02 . 1 . . . . . . . . 6296 1 61 . 1 1 9 9 ARG HA H 1 4.005 0.02 . 1 . . . . . . . . 6296 1 62 . 1 1 9 9 ARG HB2 H 1 2.09 0.02 . 2 . . . . . . . . 6296 1 63 . 1 1 9 9 ARG HG2 H 1 1.761 0.02 . 2 . . . . . . . . 6296 1 64 . 1 1 9 9 ARG HD2 H 1 3.297 0.02 . 2 . . . . . . . . 6296 1 65 . 1 1 9 9 ARG HB3 H 1 1.974 0.02 . 2 . . . . . . . . 6296 1 66 . 1 1 9 9 ARG HD3 H 1 3.21 0.02 . 2 . . . . . . . . 6296 1 67 . 1 1 9 9 ARG HG3 H 1 1.624 0.02 . 2 . . . . . . . . 6296 1 68 . 1 1 9 9 ARG HE H 1 8.233 0.02 . 1 . . . . . . . . 6296 1 69 . 1 1 10 10 LEU H H 1 8.517 0.02 . 1 . . . . . . . . 6296 1 70 . 1 1 10 10 LEU HA H 1 4.186 0.02 . 1 . . . . . . . . 6296 1 71 . 1 1 10 10 LEU HB2 H 1 1.892 0.02 . 1 . . . . . . . . 6296 1 72 . 1 1 10 10 LEU HB3 H 1 1.892 0.02 . 1 . . . . . . . . 6296 1 73 . 1 1 10 10 LEU HD11 H 1 0.919 0.02 . 1 . . . . . . . . 6296 1 74 . 1 1 10 10 LEU HD12 H 1 0.919 0.02 . 1 . . . . . . . . 6296 1 75 . 1 1 10 10 LEU HD13 H 1 0.919 0.02 . 1 . . . . . . . . 6296 1 76 . 1 1 10 10 LEU HD21 H 1 0.919 0.02 . 1 . . . . . . . . 6296 1 77 . 1 1 10 10 LEU HD22 H 1 0.919 0.02 . 1 . . . . . . . . 6296 1 78 . 1 1 10 10 LEU HD23 H 1 0.919 0.02 . 1 . . . . . . . . 6296 1 79 . 1 1 10 10 LEU HG H 1 1.621 0.02 . 1 . . . . . . . . 6296 1 80 . 1 1 11 11 ALA H H 1 8.4 0.02 . 1 . . . . . . . . 6296 1 81 . 1 1 11 11 ALA HA H 1 4.151 0.02 . 1 . . . . . . . . 6296 1 82 . 1 1 11 11 ALA HB1 H 1 1.598 0.02 . 1 . . . . . . . . 6296 1 83 . 1 1 11 11 ALA HB2 H 1 1.598 0.02 . 1 . . . . . . . . 6296 1 84 . 1 1 11 11 ALA HB3 H 1 1.598 0.02 . 1 . . . . . . . . 6296 1 85 . 1 1 12 12 ARG H H 1 8.473 0.02 . 1 . . . . . . . . 6296 1 86 . 1 1 12 12 ARG HA H 1 4.096 0.02 . 1 . . . . . . . . 6296 1 87 . 1 1 12 12 ARG HB2 H 1 2.042 0.02 . 2 . . . . . . . . 6296 1 88 . 1 1 12 12 ARG HB3 H 1 1.966 0.02 . 2 . . . . . . . . 6296 1 89 . 1 1 12 12 ARG HD2 H 1 3.18 0.02 . 1 . . . . . . . . 6296 1 90 . 1 1 12 12 ARG HD3 H 1 3.18 0.02 . 1 . . . . . . . . 6296 1 91 . 1 1 12 12 ARG HG2 H 1 1.696 0.02 . 1 . . . . . . . . 6296 1 92 . 1 1 12 12 ARG HG3 H 1 1.696 0.02 . 1 . . . . . . . . 6296 1 93 . 1 1 12 12 ARG HE H 1 7.076 0.02 . 1 . . . . . . . . 6296 1 94 . 1 1 13 13 MET H H 1 8.567 0.02 . 1 . . . . . . . . 6296 1 95 . 1 1 13 13 MET HA H 1 4.282 0.02 . 1 . . . . . . . . 6296 1 96 . 1 1 13 13 MET HG2 H 1 2.84 0.02 . 2 . . . . . . . . 6296 1 97 . 1 1 13 13 MET HB2 H 1 2.277 0.02 . 1 . . . . . . . . 6296 1 98 . 1 1 13 13 MET HB3 H 1 2.277 0.02 . 1 . . . . . . . . 6296 1 99 . 1 1 13 13 MET HG3 H 1 2.615 0.02 . 2 . . . . . . . . 6296 1 100 . 1 1 14 14 SER H H 1 8.383 0.02 . 1 . . . . . . . . 6296 1 101 . 1 1 14 14 SER HA H 1 4.282 0.02 . 1 . . . . . . . . 6296 1 102 . 1 1 14 14 SER HB2 H 1 4.115 0.02 . 2 . . . . . . . . 6296 1 103 . 1 1 14 14 SER HB3 H 1 4.009 0.02 . 2 . . . . . . . . 6296 1 104 . 1 1 15 15 ALA H H 1 7.97 0.02 . 1 . . . . . . . . 6296 1 105 . 1 1 15 15 ALA HA H 1 4.209 0.02 . 1 . . . . . . . . 6296 1 106 . 1 1 15 15 ALA HB1 H 1 1.536 0.02 . 1 . . . . . . . . 6296 1 107 . 1 1 15 15 ALA HB2 H 1 1.536 0.02 . 1 . . . . . . . . 6296 1 108 . 1 1 15 15 ALA HB3 H 1 1.536 0.02 . 1 . . . . . . . . 6296 1 109 . 1 1 16 16 TYR H H 1 8.115 0.02 . 1 . . . . . . . . 6296 1 110 . 1 1 16 16 TYR HA H 1 4.271 0.02 . 1 . . . . . . . . 6296 1 111 . 1 1 16 16 TYR HB2 H 1 3.207 0.02 . 1 . . . . . . . . 6296 1 112 . 1 1 16 16 TYR HB3 H 1 3.207 0.02 . 1 . . . . . . . . 6296 1 113 . 1 1 16 16 TYR HD2 H 1 7.164 0.02 . 1 . . . . . . . . 6296 1 114 . 1 1 16 16 TYR HD1 H 1 7.164 0.02 . 1 . . . . . . . . 6296 1 115 . 1 1 16 16 TYR HE1 H 1 6.83 0.02 . 1 . . . . . . . . 6296 1 116 . 1 1 16 16 TYR HE2 H 1 6.83 0.02 . 1 . . . . . . . . 6296 1 117 . 1 1 17 17 ALA H H 1 8.366 0.02 . 1 . . . . . . . . 6296 1 118 . 1 1 17 17 ALA HA H 1 4.036 0.02 . 1 . . . . . . . . 6296 1 119 . 1 1 17 17 ALA HB1 H 1 1.562 0.02 . 1 . . . . . . . . 6296 1 120 . 1 1 17 17 ALA HB2 H 1 1.562 0.02 . 1 . . . . . . . . 6296 1 121 . 1 1 17 17 ALA HB3 H 1 1.562 0.02 . 1 . . . . . . . . 6296 1 122 . 1 1 18 18 ALA H H 1 8.013 0.02 . 1 . . . . . . . . 6296 1 123 . 1 1 18 18 ALA HA H 1 4.157 0.02 . 1 . . . . . . . . 6296 1 124 . 1 1 18 18 ALA HB1 H 1 1.529 0.02 . 1 . . . . . . . . 6296 1 125 . 1 1 18 18 ALA HB2 H 1 1.529 0.02 . 1 . . . . . . . . 6296 1 126 . 1 1 18 18 ALA HB3 H 1 1.529 0.02 . 1 . . . . . . . . 6296 1 127 . 1 1 19 19 ARG H H 1 7.718 0.02 . 1 . . . . . . . . 6296 1 128 . 1 1 19 19 ARG HA H 1 4.185 0.02 . 1 . . . . . . . . 6296 1 129 . 1 1 19 19 ARG HB2 H 1 1.919 0.02 . 1 . . . . . . . . 6296 1 130 . 1 1 19 19 ARG HB3 H 1 1.919 0.02 . 1 . . . . . . . . 6296 1 131 . 1 1 19 19 ARG HD2 H 1 3.198 0.02 . 1 . . . . . . . . 6296 1 132 . 1 1 19 19 ARG HD3 H 1 3.198 0.02 . 1 . . . . . . . . 6296 1 133 . 1 1 19 19 ARG HG2 H 1 1.778 0.02 . 2 . . . . . . . . 6296 1 134 . 1 1 19 19 ARG HG3 H 1 1.722 0.02 . 2 . . . . . . . . 6296 1 135 . 1 1 19 19 ARG HE H 1 7.24 0.02 . 1 . . . . . . . . 6296 1 136 . 1 1 20 20 ARG H H 1 7.97 0.02 . 1 . . . . . . . . 6296 1 137 . 1 1 20 20 ARG HA H 1 4.209 0.02 . 1 . . . . . . . . 6296 1 138 . 1 1 20 20 ARG HB2 H 1 1.882 0.02 . 2 . . . . . . . . 6296 1 139 . 1 1 20 20 ARG HB3 H 1 1.783 0.02 . 2 . . . . . . . . 6296 1 140 . 1 1 20 20 ARG HD2 H 1 3.141 0.02 . 1 . . . . . . . . 6296 1 141 . 1 1 20 20 ARG HD3 H 1 3.141 0.02 . 1 . . . . . . . . 6296 1 142 . 1 1 20 20 ARG HG2 H 1 1.609 0.02 . 1 . . . . . . . . 6296 1 143 . 1 1 20 20 ARG HG3 H 1 1.609 0.02 . 1 . . . . . . . . 6296 1 144 . 1 1 20 20 ARG HE H 1 7.222 0.02 . 1 . . . . . . . . 6296 1 145 . 1 1 21 21 LEU H H 1 7.967 0.02 . 1 . . . . . . . . 6296 1 146 . 1 1 21 21 LEU HA H 1 4.336 0.02 . 1 . . . . . . . . 6296 1 147 . 1 1 21 21 LEU HB2 H 1 1.754 0.02 . 1 . . . . . . . . 6296 1 148 . 1 1 21 21 LEU HB3 H 1 1.754 0.02 . 1 . . . . . . . . 6296 1 149 . 1 1 21 21 LEU HD11 H 1 0.905 0.02 . 2 . . . . . . . . 6296 1 150 . 1 1 21 21 LEU HD12 H 1 0.905 0.02 . 2 . . . . . . . . 6296 1 151 . 1 1 21 21 LEU HD13 H 1 0.905 0.02 . 2 . . . . . . . . 6296 1 152 . 1 1 21 21 LEU HD21 H 1 0.94 0.02 . 2 . . . . . . . . 6296 1 153 . 1 1 21 21 LEU HD22 H 1 0.94 0.02 . 2 . . . . . . . . 6296 1 154 . 1 1 21 21 LEU HD23 H 1 0.94 0.02 . 2 . . . . . . . . 6296 1 155 . 1 1 21 21 LEU HG H 1 1.622 0.02 . 1 . . . . . . . . 6296 1 156 . 1 1 22 22 ALA H H 1 7.777 0.02 . 1 . . . . . . . . 6296 1 157 . 1 1 22 22 ALA HA H 1 4.336 0.02 . 1 . . . . . . . . 6296 1 158 . 1 1 22 22 ALA HB1 H 1 1.465 0.02 . 1 . . . . . . . . 6296 1 159 . 1 1 22 22 ALA HB2 H 1 1.465 0.02 . 1 . . . . . . . . 6296 1 160 . 1 1 22 22 ALA HB3 H 1 1.465 0.02 . 1 . . . . . . . . 6296 1 161 . 1 1 23 23 ASN H H 1 7.969 0.02 . 1 . . . . . . . . 6296 1 162 . 1 1 23 23 ASN HA H 1 4.692 0.02 . 1 . . . . . . . . 6296 1 163 . 1 1 23 23 ASN HB2 H 1 2.870 0.02 . 2 . . . . . . . . 6296 1 164 . 1 1 23 23 ASN HB3 H 1 2.813 0.02 . 2 . . . . . . . . 6296 1 165 . 1 1 23 23 ASN HD21 H 1 7.58 0.02 . 2 . . . . . . . . 6296 1 166 . 1 1 23 23 ASN HD22 H 1 6.794 0.02 . 2 . . . . . . . . 6296 1 stop_ save_