################################### # 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 34090 _Assigned_chem_shift_list.ID 1 _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 'NOESY STRUCTURE a DETERMINATION.' . . . 34090 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 GLY HA2 H 1 3.855 . . 2 . . . A 1 GLY HA2 . 34090 1 2 . 1 1 1 1 GLY HA3 H 1 3.707 . . 2 . . . A 1 GLY HA3 . 34090 1 3 . 1 1 1 1 GLY CA C 13 43.327 . . 1 . . . A 1 GLY CA . 34090 1 4 . 1 1 2 2 LEU H H 1 8.599 . . 1 . . . A 2 LEU H . 34090 1 5 . 1 1 2 2 LEU HA H 1 3.944 . . 1 . . . A 2 LEU HA . 34090 1 6 . 1 1 2 2 LEU HB2 H 1 1.414 . . 2 . . . A 2 LEU HB2 . 34090 1 7 . 1 1 2 2 LEU HB3 H 1 1.390 . . 2 . . . A 2 LEU HB3 . 34090 1 8 . 1 1 2 2 LEU HG H 1 1.366 . . 1 . . . A 2 LEU HG . 34090 1 9 . 1 1 2 2 LEU HD11 H 1 0.675 . . 2 . . . A 2 LEU HD11 . 34090 1 10 . 1 1 2 2 LEU HD12 H 1 0.675 . . 2 . . . A 2 LEU HD12 . 34090 1 11 . 1 1 2 2 LEU HD13 H 1 0.675 . . 2 . . . A 2 LEU HD13 . 34090 1 12 . 1 1 2 2 LEU HD21 H 1 0.657 . . 2 . . . A 2 LEU HD21 . 34090 1 13 . 1 1 2 2 LEU HD22 H 1 0.657 . . 2 . . . A 2 LEU HD22 . 34090 1 14 . 1 1 2 2 LEU HD23 H 1 0.657 . . 2 . . . A 2 LEU HD23 . 34090 1 15 . 1 1 2 2 LEU CA C 13 58.028 . . 1 . . . A 2 LEU CA . 34090 1 16 . 1 1 2 2 LEU CB C 13 42.181 . . 1 . . . A 2 LEU CB . 34090 1 17 . 1 1 2 2 LEU CG C 13 26.827 . . 1 . . . A 2 LEU CG . 34090 1 18 . 1 1 2 2 LEU CD1 C 13 24.998 . . 1 . . . A 2 LEU CD1 . 34090 1 19 . 1 1 2 2 LEU CD2 C 13 24.108 . . 1 . . . A 2 LEU CD2 . 34090 1 20 . 1 1 3 3 PHE H H 1 8.347 . . 1 . . . A 3 PHE H . 34090 1 21 . 1 1 3 3 PHE HA H 1 4.108 . . 1 . . . A 3 PHE HA . 34090 1 22 . 1 1 3 3 PHE HB2 H 1 3.016 . . 2 . . . A 3 PHE HB2 . 34090 1 23 . 1 1 3 3 PHE HB3 H 1 2.910 . . 2 . . . A 3 PHE HB3 . 34090 1 24 . 1 1 3 3 PHE HD1 H 1 7.055 . . 1 . . . A 3 PHE HD1 . 34090 1 25 . 1 1 3 3 PHE HD2 H 1 7.055 . . 1 . . . A 3 PHE HD2 . 34090 1 26 . 1 1 3 3 PHE HE1 H 1 7.141 . . 1 . . . A 3 PHE HE1 . 34090 1 27 . 1 1 3 3 PHE HE2 H 1 7.141 . . 1 . . . A 3 PHE HE2 . 34090 1 28 . 1 1 3 3 PHE HZ H 1 7.089 . . 1 . . . A 3 PHE HZ . 34090 1 29 . 1 1 3 3 PHE CA C 13 60.656 . . 1 . . . A 3 PHE CA . 34090 1 30 . 1 1 3 3 PHE CB C 13 38.204 . . 1 . . . A 3 PHE CB . 34090 1 31 . 1 1 3 3 PHE CD1 C 13 131.179 . . 1 . . . A 3 PHE CD1 . 34090 1 32 . 1 1 3 3 PHE CE1 C 13 131.108 . . 1 . . . A 3 PHE CE1 . 34090 1 33 . 1 1 3 3 PHE CZ C 13 129.619 . . 1 . . . A 3 PHE CZ . 34090 1 34 . 1 1 4 4 ASP H H 1 7.630 . . 1 . . . A 4 ASP H . 34090 1 35 . 1 1 4 4 ASP HA H 1 4.175 . . 1 . . . A 4 ASP HA . 34090 1 36 . 1 1 4 4 ASP HB2 H 1 2.790 . . 2 . . . A 4 ASP HB2 . 34090 1 37 . 1 1 4 4 ASP HB3 H 1 2.696 . . 2 . . . A 4 ASP HB3 . 34090 1 38 . 1 1 4 4 ASP CA C 13 56.296 . . 1 . . . A 4 ASP CA . 34090 1 39 . 1 1 4 4 ASP CB C 13 38.520 . . 1 . . . A 4 ASP CB . 34090 1 40 . 1 1 5 5 ILE H H 1 7.350 . . 1 . . . A 5 ILE H . 34090 1 41 . 1 1 5 5 ILE HA H 1 3.609 . . 1 . . . A 5 ILE HA . 34090 1 42 . 1 1 5 5 ILE HB H 1 1.938 . . 1 . . . A 5 ILE HB . 34090 1 43 . 1 1 5 5 ILE HG12 H 1 1.472 . . 2 . . . A 5 ILE HG12 . 34090 1 44 . 1 1 5 5 ILE HG13 H 1 1.012 . . 2 . . . A 5 ILE HG13 . 34090 1 45 . 1 1 5 5 ILE HG21 H 1 0.712 . . 1 . . . A 5 ILE HG21 . 34090 1 46 . 1 1 5 5 ILE HG22 H 1 0.712 . . 1 . . . A 5 ILE HG22 . 34090 1 47 . 1 1 5 5 ILE HG23 H 1 0.712 . . 1 . . . A 5 ILE HG23 . 34090 1 48 . 1 1 5 5 ILE HD11 H 1 0.675 . . 1 . . . A 5 ILE HD11 . 34090 1 49 . 1 1 5 5 ILE HD12 H 1 0.675 . . 1 . . . A 5 ILE HD12 . 34090 1 50 . 1 1 5 5 ILE HD13 H 1 0.675 . . 1 . . . A 5 ILE HD13 . 34090 1 51 . 1 1 5 5 ILE CA C 13 64.305 . . 1 . . . A 5 ILE CA . 34090 1 52 . 1 1 5 5 ILE CB C 13 37.800 . . 1 . . . A 5 ILE CB . 34090 1 53 . 1 1 5 5 ILE CG1 C 13 28.197 . . 1 . . . A 5 ILE CG1 . 34090 1 54 . 1 1 5 5 ILE CG2 C 13 16.710 . . 1 . . . A 5 ILE CG2 . 34090 1 55 . 1 1 5 5 ILE CD1 C 13 12.028 . . 1 . . . A 5 ILE CD1 . 34090 1 56 . 1 1 6 6 VAL H H 1 7.824 . . 1 . . . A 6 VAL H . 34090 1 57 . 1 1 6 6 VAL HA H 1 3.263 . . 1 . . . A 6 VAL HA . 34090 1 58 . 1 1 6 6 VAL HB H 1 1.919 . . 1 . . . A 6 VAL HB . 34090 1 59 . 1 1 6 6 VAL HG11 H 1 0.829 . . 2 . . . A 6 VAL HG11 . 34090 1 60 . 1 1 6 6 VAL HG12 H 1 0.829 . . 2 . . . A 6 VAL HG12 . 34090 1 61 . 1 1 6 6 VAL HG13 H 1 0.829 . . 2 . . . A 6 VAL HG13 . 34090 1 62 . 1 1 6 6 VAL HG21 H 1 0.719 . . 2 . . . A 6 VAL HG21 . 34090 1 63 . 1 1 6 6 VAL HG22 H 1 0.719 . . 2 . . . A 6 VAL HG22 . 34090 1 64 . 1 1 6 6 VAL HG23 H 1 0.719 . . 2 . . . A 6 VAL HG23 . 34090 1 65 . 1 1 6 6 VAL CA C 13 67.151 . . 1 . . . A 6 VAL CA . 34090 1 66 . 1 1 6 6 VAL CB C 13 31.551 . . 1 . . . A 6 VAL CB . 34090 1 67 . 1 1 6 6 VAL CG1 C 13 22.110 . . 1 . . . A 6 VAL CG1 . 34090 1 68 . 1 1 6 6 VAL CG2 C 13 20.656 . . 1 . . . A 6 VAL CG2 . 34090 1 69 . 1 1 7 7 LYS H H 1 7.858 . . 1 . . . A 7 LYS H . 34090 1 70 . 1 1 7 7 LYS HA H 1 3.625 . . 1 . . . A 7 LYS HA . 34090 1 71 . 1 1 7 7 LYS HB2 H 1 1.534 . . 2 . . . A 7 LYS HB2 . 34090 1 72 . 1 1 7 7 LYS HB3 H 1 1.534 . . 2 . . . A 7 LYS HB3 . 34090 1 73 . 1 1 7 7 LYS HG2 H 1 1.226 . . 2 . . . A 7 LYS HG2 . 34090 1 74 . 1 1 7 7 LYS HG3 H 1 1.123 . . 2 . . . A 7 LYS HG3 . 34090 1 75 . 1 1 7 7 LYS HD2 H 1 1.454 . . 2 . . . A 7 LYS HD2 . 34090 1 76 . 1 1 7 7 LYS HD3 H 1 1.454 . . 2 . . . A 7 LYS HD3 . 34090 1 77 . 1 1 7 7 LYS HE2 H 1 2.701 . . 2 . . . A 7 LYS HE2 . 34090 1 78 . 1 1 7 7 LYS HE3 H 1 2.701 . . 2 . . . A 7 LYS HE3 . 34090 1 79 . 1 1 7 7 LYS CA C 13 59.823 . . 1 . . . A 7 LYS CA . 34090 1 80 . 1 1 7 7 LYS CB C 13 32.212 . . 1 . . . A 7 LYS CB . 34090 1 81 . 1 1 7 7 LYS CG C 13 25.059 . . 1 . . . A 7 LYS CG . 34090 1 82 . 1 1 7 7 LYS CD C 13 29.451 . . 1 . . . A 7 LYS CD . 34090 1 83 . 1 1 7 7 LYS CE C 13 41.907 . . 1 . . . A 7 LYS CE . 34090 1 84 . 1 1 8 8 LYS H H 1 7.384 . . 1 . . . A 8 LYS H . 34090 1 85 . 1 1 8 8 LYS HA H 1 3.909 . . 1 . . . A 8 LYS HA . 34090 1 86 . 1 1 8 8 LYS HB2 H 1 1.851 . . 2 . . . A 8 LYS HB2 . 34090 1 87 . 1 1 8 8 LYS HB3 H 1 1.851 . . 2 . . . A 8 LYS HB3 . 34090 1 88 . 1 1 8 8 LYS HG2 H 1 1.426 . . 2 . . . A 8 LYS HG2 . 34090 1 89 . 1 1 8 8 LYS HG3 H 1 1.291 . . 2 . . . A 8 LYS HG3 . 34090 1 90 . 1 1 8 8 LYS HD2 H 1 1.519 . . 2 . . . A 8 LYS HD2 . 34090 1 91 . 1 1 8 8 LYS HD3 H 1 1.519 . . 2 . . . A 8 LYS HD3 . 34090 1 92 . 1 1 8 8 LYS HE2 H 1 2.802 . . 2 . . . A 8 LYS HE2 . 34090 1 93 . 1 1 8 8 LYS HE3 H 1 2.802 . . 2 . . . A 8 LYS HE3 . 34090 1 94 . 1 1 8 8 LYS CA C 13 58.974 . . 1 . . . A 8 LYS CA . 34090 1 95 . 1 1 8 8 LYS CB C 13 32.256 . . 1 . . . A 8 LYS CB . 34090 1 96 . 1 1 8 8 LYS CG C 13 24.877 . . 1 . . . A 8 LYS CG . 34090 1 97 . 1 1 8 8 LYS CD C 13 28.987 . . 1 . . . A 8 LYS CD . 34090 1 98 . 1 1 8 8 LYS CE C 13 42.014 . . 1 . . . A 8 LYS CE . 34090 1 99 . 1 1 9 9 VAL H H 1 8.124 . . 1 . . . A 9 VAL H . 34090 1 100 . 1 1 9 9 VAL HA H 1 3.469 . . 1 . . . A 9 VAL HA . 34090 1 101 . 1 1 9 9 VAL HB H 1 2.012 . . 1 . . . A 9 VAL HB . 34090 1 102 . 1 1 9 9 VAL HG11 H 1 0.848 . . 2 . . . A 9 VAL HG11 . 34090 1 103 . 1 1 9 9 VAL HG12 H 1 0.848 . . 2 . . . A 9 VAL HG12 . 34090 1 104 . 1 1 9 9 VAL HG13 H 1 0.848 . . 2 . . . A 9 VAL HG13 . 34090 1 105 . 1 1 9 9 VAL HG21 H 1 0.740 . . 2 . . . A 9 VAL HG21 . 34090 1 106 . 1 1 9 9 VAL HG22 H 1 0.740 . . 2 . . . A 9 VAL HG22 . 34090 1 107 . 1 1 9 9 VAL HG23 H 1 0.740 . . 2 . . . A 9 VAL HG23 . 34090 1 108 . 1 1 9 9 VAL CA C 13 66.579 . . 1 . . . A 9 VAL CA . 34090 1 109 . 1 1 9 9 VAL CB C 13 31.853 . . 1 . . . A 9 VAL CB . 34090 1 110 . 1 1 9 9 VAL CG1 C 13 22.015 . . 1 . . . A 9 VAL CG1 . 34090 1 111 . 1 1 9 9 VAL CG2 C 13 20.821 . . 1 . . . A 9 VAL CG2 . 34090 1 112 . 1 1 10 10 VAL H H 1 8.562 . . 1 . . . A 10 VAL H . 34090 1 113 . 1 1 10 10 VAL HA H 1 3.448 . . 1 . . . A 10 VAL HA . 34090 1 114 . 1 1 10 10 VAL HB H 1 1.896 . . 1 . . . A 10 VAL HB . 34090 1 115 . 1 1 10 10 VAL HG11 H 1 0.838 . . 2 . . . A 10 VAL HG11 . 34090 1 116 . 1 1 10 10 VAL HG12 H 1 0.838 . . 2 . . . A 10 VAL HG12 . 34090 1 117 . 1 1 10 10 VAL HG13 H 1 0.838 . . 2 . . . A 10 VAL HG13 . 34090 1 118 . 1 1 10 10 VAL HG21 H 1 0.721 . . 2 . . . A 10 VAL HG21 . 34090 1 119 . 1 1 10 10 VAL HG22 H 1 0.721 . . 2 . . . A 10 VAL HG22 . 34090 1 120 . 1 1 10 10 VAL HG23 H 1 0.721 . . 2 . . . A 10 VAL HG23 . 34090 1 121 . 1 1 10 10 VAL CA C 13 66.495 . . 1 . . . A 10 VAL CA . 34090 1 122 . 1 1 10 10 VAL CB C 13 31.495 . . 1 . . . A 10 VAL CB . 34090 1 123 . 1 1 10 10 VAL CG1 C 13 22.301 . . 1 . . . A 10 VAL CG1 . 34090 1 124 . 1 1 10 10 VAL CG2 C 13 20.707 . . 1 . . . A 10 VAL CG2 . 34090 1 125 . 1 1 11 11 GLY H H 1 7.866 . . 1 . . . A 11 GLY H . 34090 1 126 . 1 1 11 11 GLY HA2 H 1 3.684 . . 2 . . . A 11 GLY HA2 . 34090 1 127 . 1 1 11 11 GLY HA3 H 1 3.684 . . 2 . . . A 11 GLY HA3 . 34090 1 128 . 1 1 11 11 GLY CA C 13 46.629 . . 1 . . . A 11 GLY CA . 34090 1 129 . 1 1 12 12 ALA H H 1 7.743 . . 1 . . . A 12 ALA H . 34090 1 130 . 1 1 12 12 ALA HA H 1 4.108 . . 1 . . . A 12 ALA HA . 34090 1 131 . 1 1 12 12 ALA HB1 H 1 1.358 . . 1 . . . A 12 ALA HB1 . 34090 1 132 . 1 1 12 12 ALA HB2 H 1 1.358 . . 1 . . . A 12 ALA HB2 . 34090 1 133 . 1 1 12 12 ALA HB3 H 1 1.358 . . 1 . . . A 12 ALA HB3 . 34090 1 134 . 1 1 12 12 ALA CA C 13 53.987 . . 1 . . . A 12 ALA CA . 34090 1 135 . 1 1 12 12 ALA CB C 13 18.317 . . 1 . . . A 12 ALA CB . 34090 1 136 . 1 1 13 13 LEU H H 1 7.931 . . 1 . . . A 13 LEU H . 34090 1 137 . 1 1 13 13 LEU HA H 1 4.098 . . 1 . . . A 13 LEU HA . 34090 1 138 . 1 1 13 13 LEU HB2 H 1 1.667 . . 2 . . . A 13 LEU HB2 . 34090 1 139 . 1 1 13 13 LEU HB3 H 1 1.667 . . 2 . . . A 13 LEU HB3 . 34090 1 140 . 1 1 13 13 LEU HG H 1 1.698 . . 1 . . . A 13 LEU HG . 34090 1 141 . 1 1 13 13 LEU HD11 H 1 0.712 . . 2 . . . A 13 LEU HD11 . 34090 1 142 . 1 1 13 13 LEU HD12 H 1 0.712 . . 2 . . . A 13 LEU HD12 . 34090 1 143 . 1 1 13 13 LEU HD13 H 1 0.712 . . 2 . . . A 13 LEU HD13 . 34090 1 144 . 1 1 13 13 LEU HD21 H 1 0.666 . . 2 . . . A 13 LEU HD21 . 34090 1 145 . 1 1 13 13 LEU HD22 H 1 0.666 . . 2 . . . A 13 LEU HD22 . 34090 1 146 . 1 1 13 13 LEU HD23 H 1 0.666 . . 2 . . . A 13 LEU HD23 . 34090 1 147 . 1 1 13 13 LEU CA C 13 55.957 . . 1 . . . A 13 LEU CA . 34090 1 148 . 1 1 13 13 LEU CB C 13 42.217 . . 1 . . . A 13 LEU CB . 34090 1 149 . 1 1 13 13 LEU CG C 13 26.523 . . 1 . . . A 13 LEU CG . 34090 1 150 . 1 1 13 13 LEU CD1 C 13 23.137 . . 1 . . . A 13 LEU CD1 . 34090 1 151 . 1 1 13 13 LEU CD2 C 13 22.093 . . 1 . . . A 13 LEU CD2 . 34090 1 152 . 1 1 14 14 GLY H H 1 7.864 . . 1 . . . A 14 GLY H . 34090 1 153 . 1 1 14 14 GLY HA2 H 1 3.747 . . 2 . . . A 14 GLY HA2 . 34090 1 154 . 1 1 14 14 GLY HA3 H 1 3.747 . . 2 . . . A 14 GLY HA3 . 34090 1 155 . 1 1 14 14 GLY CA C 13 45.116 . . 1 . . . A 14 GLY CA . 34090 1 156 . 1 1 15 15 NH2 HN1 H 1 7.195 . . 2 . . . A 15 NH2 HN1 . 34090 1 157 . 1 1 15 15 NH2 HN2 H 1 6.846 . . 2 . . . A 15 NH2 HN2 . 34090 1 stop_ save_