################################### # 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 35009 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_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 1D . . . 35009 1 2 '2D 1H-1H TOCSY' . . . 35009 1 3 '2D 1H-1H NOESY' . . . 35009 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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.Ambiguity_set_ID _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 PHE HA H 1 4.227 0.020 . 1 . . . . A 1 PHE HA . 35009 1 2 . 1 . 1 1 1 PHE HB2 H 1 3.148 0.020 . 1 . . . . A 1 PHE HB2 . 35009 1 3 . 1 . 1 1 1 PHE HB3 H 1 3.148 0.020 . 1 . . . . A 1 PHE HB3 . 35009 1 4 . 1 . 1 1 1 PHE HD1 H 1 7.216 0.020 . 1 . . . . A 1 PHE HD1 . 35009 1 5 . 1 . 1 1 1 PHE HD2 H 1 7.216 0.020 . 1 . . . . A 1 PHE HD2 . 35009 1 6 . 1 . 1 1 1 PHE HE1 H 1 7.341 0.020 . 1 . . . . A 1 PHE HE1 . 35009 1 7 . 1 . 1 1 1 PHE HE2 H 1 7.341 0.020 . 1 . . . . A 1 PHE HE2 . 35009 1 8 . 1 . 1 2 2 LEU H H 1 8.367 0.020 . 1 . . . . A 2 LEU H . 35009 1 9 . 1 . 1 2 2 LEU HA H 1 4.596 0.020 . 1 . . . . A 2 LEU HA . 35009 1 10 . 1 . 1 2 2 LEU HB2 H 1 1.566 0.020 . 1 . . . . A 2 LEU HB2 . 35009 1 11 . 1 . 1 2 2 LEU HB3 H 1 1.566 0.020 . 1 . . . . A 2 LEU HB3 . 35009 1 12 . 1 . 1 2 2 LEU HG H 1 1.470 0.020 . 1 . . . . A 2 LEU HG . 35009 1 13 . 1 . 1 2 2 LEU HD11 H 1 0.864 0.020 . 1 . . . . A 2 LEU HD11 . 35009 1 14 . 1 . 1 2 2 LEU HD12 H 1 0.864 0.020 . 1 . . . . A 2 LEU HD12 . 35009 1 15 . 1 . 1 2 2 LEU HD13 H 1 0.864 0.020 . 1 . . . . A 2 LEU HD13 . 35009 1 16 . 1 . 1 2 2 LEU HD21 H 1 0.864 0.020 . 1 . . . . A 2 LEU HD21 . 35009 1 17 . 1 . 1 2 2 LEU HD22 H 1 0.864 0.020 . 1 . . . . A 2 LEU HD22 . 35009 1 18 . 1 . 1 2 2 LEU HD23 H 1 0.864 0.020 . 1 . . . . A 2 LEU HD23 . 35009 1 19 . 1 . 1 3 3 PRO HA H 1 4.273 0.020 . 1 . . . . A 3 PRO HA . 35009 1 20 . 1 . 1 3 3 PRO HB2 H 1 2.141 0.020 . 2 . . . . A 3 PRO HB2 . 35009 1 21 . 1 . 1 3 3 PRO HB3 H 1 1.969 0.020 . 2 . . . . A 3 PRO HB3 . 35009 1 22 . 1 . 1 3 3 PRO HG2 H 1 1.770 0.020 . 2 . . . . A 3 PRO HG2 . 35009 1 23 . 1 . 1 3 3 PRO HG3 H 1 1.389 0.020 . 2 . . . . A 3 PRO HG3 . 35009 1 24 . 1 . 1 3 3 PRO HD2 H 1 3.712 0.020 . 2 . . . . A 3 PRO HD2 . 35009 1 25 . 1 . 1 3 3 PRO HD3 H 1 3.450 0.020 . 2 . . . . A 3 PRO HD3 . 35009 1 26 . 1 . 1 4 4 LEU H H 1 8.361 0.020 . 1 . . . . A 4 LEU H . 35009 1 27 . 1 . 1 4 4 LEU HA H 1 4.084 0.020 . 1 . . . . A 4 LEU HA . 35009 1 28 . 1 . 1 4 4 LEU HB2 H 1 1.601 0.020 . 1 . . . . A 4 LEU HB2 . 35009 1 29 . 1 . 1 4 4 LEU HB3 H 1 1.601 0.020 . 1 . . . . A 4 LEU HB3 . 35009 1 30 . 1 . 1 4 4 LEU HD11 H 1 0.862 0.020 . 1 . . . . A 4 LEU HD11 . 35009 1 31 . 1 . 1 4 4 LEU HD12 H 1 0.862 0.020 . 1 . . . . A 4 LEU HD12 . 35009 1 32 . 1 . 1 4 4 LEU HD13 H 1 0.862 0.020 . 1 . . . . A 4 LEU HD13 . 35009 1 33 . 1 . 1 4 4 LEU HD21 H 1 0.862 0.020 . 1 . . . . A 4 LEU HD21 . 35009 1 34 . 1 . 1 4 4 LEU HD22 H 1 0.862 0.020 . 1 . . . . A 4 LEU HD22 . 35009 1 35 . 1 . 1 4 4 LEU HD23 H 1 0.862 0.020 . 1 . . . . A 4 LEU HD23 . 35009 1 36 . 1 . 1 5 5 TRP H H 1 7.805 0.020 . 1 . . . . A 5 TRP H . 35009 1 37 . 1 . 1 5 5 TRP HA H 1 4.473 0.020 . 1 . . . . A 5 TRP HA . 35009 1 38 . 1 . 1 5 5 TRP HB2 H 1 3.316 0.020 . 2 . . . . A 5 TRP HB2 . 35009 1 39 . 1 . 1 5 5 TRP HB3 H 1 3.174 0.020 . 2 . . . . A 5 TRP HB3 . 35009 1 40 . 1 . 1 5 5 TRP HD1 H 1 7.283 0.020 . 1 . . . . A 5 TRP HD1 . 35009 1 41 . 1 . 1 5 5 TRP HE1 H 1 10.319 0.020 . 1 . . . . A 5 TRP HE1 . 35009 1 42 . 1 . 1 5 5 TRP HE3 H 1 7.461 0.020 . 1 . . . . A 5 TRP HE3 . 35009 1 43 . 1 . 1 5 5 TRP HZ2 H 1 7.203 0.020 . 1 . . . . A 5 TRP HZ2 . 35009 1 44 . 1 . 1 5 5 TRP HZ3 H 1 7.143 0.020 . 1 . . . . A 5 TRP HZ3 . 35009 1 45 . 1 . 1 5 5 TRP HH2 H 1 6.996 0.020 . 1 . . . . A 5 TRP HH2 . 35009 1 46 . 1 . 1 6 6 LEU H H 1 7.152 0.020 . 1 . . . . A 6 LEU H . 35009 1 47 . 1 . 1 6 6 LEU HA H 1 4.026 0.020 . 1 . . . . A 6 LEU HA . 35009 1 48 . 1 . 1 6 6 LEU HB2 H 1 1.342 0.020 . 1 . . . . A 6 LEU HB2 . 35009 1 49 . 1 . 1 6 6 LEU HB3 H 1 1.342 0.020 . 1 . . . . A 6 LEU HB3 . 35009 1 50 . 1 . 1 6 6 LEU HG H 1 1.159 0.020 . 1 . . . . A 6 LEU HG . 35009 1 51 . 1 . 1 6 6 LEU HD11 H 1 0.931 0.020 . 1 . . . . A 6 LEU HD11 . 35009 1 52 . 1 . 1 6 6 LEU HD12 H 1 0.931 0.020 . 1 . . . . A 6 LEU HD12 . 35009 1 53 . 1 . 1 6 6 LEU HD13 H 1 0.931 0.020 . 1 . . . . A 6 LEU HD13 . 35009 1 54 . 1 . 1 6 6 LEU HD21 H 1 0.931 0.020 . 1 . . . . A 6 LEU HD21 . 35009 1 55 . 1 . 1 6 6 LEU HD22 H 1 0.931 0.020 . 1 . . . . A 6 LEU HD22 . 35009 1 56 . 1 . 1 6 6 LEU HD23 H 1 0.931 0.020 . 1 . . . . A 6 LEU HD23 . 35009 1 57 . 1 . 1 7 7 TRP H H 1 7.809 0.020 . 1 . . . . A 7 TRP H . 35009 1 58 . 1 . 1 7 7 TRP HA H 1 4.326 0.020 . 1 . . . . A 7 TRP HA . 35009 1 59 . 1 . 1 7 7 TRP HB2 H 1 3.329 0.020 . 2 . . . . A 7 TRP HB2 . 35009 1 60 . 1 . 1 7 7 TRP HB3 H 1 3.179 0.020 . 2 . . . . A 7 TRP HB3 . 35009 1 61 . 1 . 1 7 7 TRP HD1 H 1 7.157 0.020 . 1 . . . . A 7 TRP HD1 . 35009 1 62 . 1 . 1 7 7 TRP HE1 H 1 10.120 0.020 . 1 . . . . A 7 TRP HE1 . 35009 1 63 . 1 . 1 7 7 TRP HE3 H 1 7.532 0.020 . 1 . . . . A 7 TRP HE3 . 35009 1 64 . 1 . 1 7 7 TRP HZ2 H 1 7.448 0.020 . 1 . . . . A 7 TRP HZ2 . 35009 1 65 . 1 . 1 7 7 TRP HZ3 H 1 7.133 0.020 . 1 . . . . A 7 TRP HZ3 . 35009 1 66 . 1 . 1 7 7 TRP HH2 H 1 7.205 0.020 . 1 . . . . A 7 TRP HH2 . 35009 1 67 . 1 . 1 8 8 LEU H H 1 8.017 0.020 . 1 . . . . A 8 LEU H . 35009 1 68 . 1 . 1 8 8 LEU HA H 1 3.936 0.020 . 1 . . . . A 8 LEU HA . 35009 1 69 . 1 . 1 8 8 LEU HB2 H 1 1.564 0.020 . 1 . . . . A 8 LEU HB2 . 35009 1 70 . 1 . 1 8 8 LEU HB3 H 1 1.564 0.020 . 1 . . . . A 8 LEU HB3 . 35009 1 71 . 1 . 1 8 8 LEU HG H 1 1.433 0.020 . 1 . . . . A 8 LEU HG . 35009 1 72 . 1 . 1 8 8 LEU HD11 H 1 0.864 0.020 . 1 . . . . A 8 LEU HD11 . 35009 1 73 . 1 . 1 8 8 LEU HD12 H 1 0.864 0.020 . 1 . . . . A 8 LEU HD12 . 35009 1 74 . 1 . 1 8 8 LEU HD13 H 1 0.864 0.020 . 1 . . . . A 8 LEU HD13 . 35009 1 75 . 1 . 1 8 8 LEU HD21 H 1 0.864 0.020 . 1 . . . . A 8 LEU HD21 . 35009 1 76 . 1 . 1 8 8 LEU HD22 H 1 0.864 0.020 . 1 . . . . A 8 LEU HD22 . 35009 1 77 . 1 . 1 8 8 LEU HD23 H 1 0.864 0.020 . 1 . . . . A 8 LEU HD23 . 35009 1 78 . 1 . 1 9 9 TRP H H 1 7.913 0.020 . 1 . . . . A 9 TRP H . 35009 1 79 . 1 . 1 9 9 TRP HA H 1 4.415 0.020 . 1 . . . . A 9 TRP HA . 35009 1 80 . 1 . 1 9 9 TRP HB2 H 1 3.342 0.020 . 2 . . . . A 9 TRP HB2 . 35009 1 81 . 1 . 1 9 9 TRP HB3 H 1 3.271 0.020 . 2 . . . . A 9 TRP HB3 . 35009 1 82 . 1 . 1 9 9 TRP HD1 H 1 7.196 0.020 . 1 . . . . A 9 TRP HD1 . 35009 1 83 . 1 . 1 9 9 TRP HE1 H 1 10.116 0.020 . 1 . . . . A 9 TRP HE1 . 35009 1 84 . 1 . 1 9 9 TRP HE3 H 1 7.564 0.020 . 1 . . . . A 9 TRP HE3 . 35009 1 85 . 1 . 1 9 9 TRP HZ2 H 1 7.454 0.020 . 1 . . . . A 9 TRP HZ2 . 35009 1 86 . 1 . 1 9 9 TRP HZ3 H 1 7.124 0.020 . 1 . . . . A 9 TRP HZ3 . 35009 1 87 . 1 . 1 9 9 TRP HH2 H 1 7.203 0.020 . 1 . . . . A 9 TRP HH2 . 35009 1 88 . 1 . 1 10 10 ARG H H 1 7.943 0.020 . 1 . . . . A 10 ARG H . 35009 1 89 . 1 . 1 10 10 ARG HA H 1 3.939 0.020 . 1 . . . . A 10 ARG HA . 35009 1 90 . 1 . 1 10 10 ARG HB2 H 1 1.725 0.020 . 2 . . . . A 10 ARG HB2 . 35009 1 91 . 1 . 1 10 10 ARG HB3 H 1 1.637 0.020 . 2 . . . . A 10 ARG HB3 . 35009 1 92 . 1 . 1 10 10 ARG HG2 H 1 1.513 0.020 . 1 . . . . A 10 ARG HG2 . 35009 1 93 . 1 . 1 10 10 ARG HG3 H 1 1.513 0.020 . 1 . . . . A 10 ARG HG3 . 35009 1 94 . 1 . 1 10 10 ARG HD2 H 1 3.025 0.020 . 1 . . . . A 10 ARG HD2 . 35009 1 95 . 1 . 1 10 10 ARG HD3 H 1 3.025 0.020 . 1 . . . . A 10 ARG HD3 . 35009 1 96 . 1 . 1 10 10 ARG HE H 1 7.131 0.020 . 1 . . . . A 10 ARG HE . 35009 1 97 . 1 . 1 11 11 LYS H H 1 7.835 0.020 . 1 . . . . A 11 LYS H . 35009 1 98 . 1 . 1 11 11 LYS HA H 1 4.032 0.020 . 1 . . . . A 11 LYS HA . 35009 1 99 . 1 . 1 11 11 LYS HB2 H 1 1.602 0.020 . 2 . . . . A 11 LYS HB2 . 35009 1 100 . 1 . 1 11 11 LYS HB3 H 1 1.503 0.020 . 2 . . . . A 11 LYS HB3 . 35009 1 101 . 1 . 1 11 11 LYS HG2 H 1 1.274 0.020 . 1 . . . . A 11 LYS HG2 . 35009 1 102 . 1 . 1 11 11 LYS HG3 H 1 1.274 0.020 . 1 . . . . A 11 LYS HG3 . 35009 1 103 . 1 . 1 11 11 LYS HD2 H 1 1.723 0.020 . 1 . . . . A 11 LYS HD2 . 35009 1 104 . 1 . 1 11 11 LYS HD3 H 1 1.723 0.020 . 1 . . . . A 11 LYS HD3 . 35009 1 105 . 1 . 1 11 11 LYS HE2 H 1 2.857 0.020 . 1 . . . . A 11 LYS HE2 . 35009 1 106 . 1 . 1 11 11 LYS HE3 H 1 2.857 0.020 . 1 . . . . A 11 LYS HE3 . 35009 1 107 . 1 . 1 12 12 LEU H H 1 7.957 0.020 . 1 . . . . A 12 LEU H . 35009 1 108 . 1 . 1 12 12 LEU HA H 1 4.208 0.020 . 1 . . . . A 12 LEU HA . 35009 1 109 . 1 . 1 12 12 LEU HB2 H 1 1.519 0.020 . 1 . . . . A 12 LEU HB2 . 35009 1 110 . 1 . 1 12 12 LEU HB3 H 1 1.519 0.020 . 1 . . . . A 12 LEU HB3 . 35009 1 111 . 1 . 1 12 12 LEU HG H 1 1.636 0.020 . 1 . . . . A 12 LEU HG . 35009 1 112 . 1 . 1 12 12 LEU HD11 H 1 0.854 0.020 . 1 . . . . A 12 LEU HD11 . 35009 1 113 . 1 . 1 12 12 LEU HD12 H 1 0.854 0.020 . 1 . . . . A 12 LEU HD12 . 35009 1 114 . 1 . 1 12 12 LEU HD13 H 1 0.854 0.020 . 1 . . . . A 12 LEU HD13 . 35009 1 115 . 1 . 1 12 12 LEU HD21 H 1 0.854 0.020 . 1 . . . . A 12 LEU HD21 . 35009 1 116 . 1 . 1 12 12 LEU HD22 H 1 0.854 0.020 . 1 . . . . A 12 LEU HD22 . 35009 1 117 . 1 . 1 12 12 LEU HD23 H 1 0.854 0.020 . 1 . . . . A 12 LEU HD23 . 35009 1 118 . 1 . 1 13 13 LYS H H 1 7.986 0.020 . 1 . . . . A 13 LYS H . 35009 1 119 . 1 . 1 13 13 LYS HA H 1 4.123 0.020 . 1 . . . . A 13 LYS HA . 35009 1 120 . 1 . 1 13 13 LYS HB2 H 1 1.559 0.020 . 1 . . . . A 13 LYS HB2 . 35009 1 121 . 1 . 1 13 13 LYS HB3 H 1 1.559 0.020 . 1 . . . . A 13 LYS HB3 . 35009 1 122 . 1 . 1 13 13 LYS HG2 H 1 1.220 0.020 . 1 . . . . A 13 LYS HG2 . 35009 1 123 . 1 . 1 13 13 LYS HG3 H 1 1.220 0.020 . 1 . . . . A 13 LYS HG3 . 35009 1 124 . 1 . 1 13 13 LYS HD2 H 1 1.690 0.020 . 1 . . . . A 13 LYS HD2 . 35009 1 125 . 1 . 1 13 13 LYS HD3 H 1 1.690 0.020 . 1 . . . . A 13 LYS HD3 . 35009 1 126 . 1 . 1 13 13 LYS HE2 H 1 2.850 0.020 . 1 . . . . A 13 LYS HE2 . 35009 1 127 . 1 . 1 13 13 LYS HE3 H 1 2.850 0.020 . 1 . . . . A 13 LYS HE3 . 35009 1 stop_ save_