################################### # 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 30975 _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 '2D 1H-1H NOESY' . . . 30975 1 2 '2D 1H-1H COSY' . . . 30975 1 3 '2D 1H-1H TOCSY' . . . 30975 1 4 '2D 1H-13C HSQC' . . . 30975 1 5 '2D 1H-15N HSQC' . . . 30975 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 THR HA H 1 4.257 0.020 . 1 . . . . A 1 THR HA . 30975 1 2 . 1 . 1 1 1 THR HG21 H 1 1.370 0.020 . 1 . . . . A 1 THR HG21 . 30975 1 3 . 1 . 1 1 1 THR HG22 H 1 1.370 0.020 . 1 . . . . A 1 THR HG22 . 30975 1 4 . 1 . 1 1 1 THR HG23 H 1 1.370 0.020 . 1 . . . . A 1 THR HG23 . 30975 1 5 . 1 . 1 1 1 THR CA C 13 68.646 0.400 . 1 . . . . A 1 THR CA . 30975 1 6 . 1 . 1 2 2 PRO HA H 1 4.486 0.020 . 1 . . . . A 2 PRO HA . 30975 1 7 . 1 . 1 2 2 PRO HB2 H 1 2.356 0.020 . 2 . . . . A 2 PRO HB2 . 30975 1 8 . 1 . 1 2 2 PRO HB3 H 1 1.907 0.020 . 2 . . . . A 2 PRO HB3 . 30975 1 9 . 1 . 1 2 2 PRO HG2 H 1 2.064 0.020 . 2 . . . . A 2 PRO HG2 . 30975 1 10 . 1 . 1 2 2 PRO HG3 H 1 1.990 0.020 . 2 . . . . A 2 PRO HG3 . 30975 1 11 . 1 . 1 2 2 PRO HD2 H 1 3.806 0.020 . 2 . . . . A 2 PRO HD2 . 30975 1 12 . 1 . 1 2 2 PRO HD3 H 1 3.697 0.020 . 2 . . . . A 2 PRO HD3 . 30975 1 13 . 1 . 1 2 2 PRO CA C 13 63.538 0.400 . 1 . . . . A 2 PRO CA . 30975 1 14 . 1 . 1 3 3 GLU H H 1 8.549 0.020 . 1 . . . . A 3 GLU H . 30975 1 15 . 1 . 1 3 3 GLU HA H 1 4.288 0.020 . 1 . . . . A 3 GLU HA . 30975 1 16 . 1 . 1 3 3 GLU HB2 H 1 2.040 0.020 . 2 . . . . A 3 GLU HB2 . 30975 1 17 . 1 . 1 3 3 GLU HB3 H 1 1.959 0.020 . 2 . . . . A 3 GLU HB3 . 30975 1 18 . 1 . 1 3 3 GLU HG2 H 1 2.474 0.020 . 2 . . . . A 3 GLU HG2 . 30975 1 19 . 1 . 1 3 3 GLU HG3 H 1 2.474 0.020 . 2 . . . . A 3 GLU HG3 . 30975 1 20 . 1 . 1 3 3 GLU N N 15 120.677 0.400 . 1 . . . . A 3 GLU N . 30975 1 21 . 1 . 1 4 4 GLU H H 1 8.367 0.020 . 1 . . . . A 4 GLU H . 30975 1 22 . 1 . 1 4 4 GLU HA H 1 4.284 0.020 . 1 . . . . A 4 GLU HA . 30975 1 23 . 1 . 1 4 4 GLU HB2 H 1 1.969 0.020 . 2 . . . . A 4 GLU HB2 . 30975 1 24 . 1 . 1 4 4 GLU HB3 H 1 2.030 0.020 . 2 . . . . A 4 GLU HB3 . 30975 1 25 . 1 . 1 4 4 GLU HG2 H 1 2.419 0.020 . 2 . . . . A 4 GLU HG2 . 30975 1 26 . 1 . 1 4 4 GLU HG3 H 1 2.419 0.020 . 2 . . . . A 4 GLU HG3 . 30975 1 27 . 1 . 1 4 4 GLU N N 15 121.630 0.400 . 1 . . . . A 4 GLU N . 30975 1 28 . 1 . 1 5 5 HIS H H 1 8.643 0.020 . 1 . . . . A 5 HIS H . 30975 1 29 . 1 . 1 5 5 HIS HA H 1 4.639 0.020 . 1 . . . . A 5 HIS HA . 30975 1 30 . 1 . 1 5 5 HIS HB2 H 1 3.266 0.020 . 2 . . . . A 5 HIS HB2 . 30975 1 31 . 1 . 1 5 5 HIS HB3 H 1 3.190 0.020 . 2 . . . . A 5 HIS HB3 . 30975 1 32 . 1 . 1 5 5 HIS HD2 H 1 7.305 0.020 . 1 . . . . A 5 HIS HD2 . 30975 1 33 . 1 . 1 5 5 HIS HE1 H 1 8.621 0.020 . 1 . . . . A 5 HIS HE1 . 30975 1 34 . 1 . 1 5 5 HIS CA C 13 55.675 0.400 . 1 . . . . A 5 HIS CA . 30975 1 35 . 1 . 1 5 5 HIS N N 15 119.371 0.400 . 1 . . . . A 5 HIS N . 30975 1 36 . 1 . 1 6 6 ASP H H 1 8.505 0.020 . 1 . . . . A 6 ASP H . 30975 1 37 . 1 . 1 6 6 ASP HA H 1 4.616 0.020 . 1 . . . . A 6 ASP HA . 30975 1 38 . 1 . 1 6 6 ASP HB2 H 1 2.832 0.020 . 2 . . . . A 6 ASP HB2 . 30975 1 39 . 1 . 1 6 6 ASP HB3 H 1 2.910 0.020 . 2 . . . . A 6 ASP HB3 . 30975 1 40 . 1 . 1 6 6 ASP N N 15 119.724 0.400 . 1 . . . . A 6 ASP N . 30975 1 41 . 1 . 1 7 7 LEU H H 1 8.253 0.020 . 1 . . . . A 7 LEU H . 30975 1 42 . 1 . 1 7 7 LEU HA H 1 4.282 0.020 . 1 . . . . A 7 LEU HA . 30975 1 43 . 1 . 1 7 7 LEU HB2 H 1 1.623 0.020 . 2 . . . . A 7 LEU HB2 . 30975 1 44 . 1 . 1 7 7 LEU HB3 H 1 1.623 0.020 . 2 . . . . A 7 LEU HB3 . 30975 1 45 . 1 . 1 7 7 LEU HG H 1 1.666 0.020 . 1 . . . . A 7 LEU HG . 30975 1 46 . 1 . 1 7 7 LEU HD11 H 1 0.922 0.020 . 2 . . . . A 7 LEU HD11 . 30975 1 47 . 1 . 1 7 7 LEU HD12 H 1 0.922 0.020 . 2 . . . . A 7 LEU HD12 . 30975 1 48 . 1 . 1 7 7 LEU HD13 H 1 0.922 0.020 . 2 . . . . A 7 LEU HD13 . 30975 1 49 . 1 . 1 7 7 LEU HD21 H 1 0.863 0.020 . 2 . . . . A 7 LEU HD21 . 30975 1 50 . 1 . 1 7 7 LEU HD22 H 1 0.863 0.020 . 2 . . . . A 7 LEU HD22 . 30975 1 51 . 1 . 1 7 7 LEU HD23 H 1 0.863 0.020 . 2 . . . . A 7 LEU HD23 . 30975 1 52 . 1 . 1 7 7 LEU N N 15 122.583 0.400 . 1 . . . . A 7 LEU N . 30975 1 53 . 1 . 1 8 8 LEU H H 1 8.111 0.020 . 1 . . . . A 8 LEU H . 30975 1 54 . 1 . 1 8 8 LEU HA H 1 4.279 0.020 . 1 . . . . A 8 LEU HA . 30975 1 55 . 1 . 1 8 8 LEU HB2 H 1 1.600 0.020 . 2 . . . . A 8 LEU HB2 . 30975 1 56 . 1 . 1 8 8 LEU HB3 H 1 1.600 0.020 . 2 . . . . A 8 LEU HB3 . 30975 1 57 . 1 . 1 8 8 LEU HG H 1 1.679 0.020 . 1 . . . . A 8 LEU HG . 30975 1 58 . 1 . 1 8 8 LEU HD11 H 1 0.920 0.020 . 2 . . . . A 8 LEU HD11 . 30975 1 59 . 1 . 1 8 8 LEU HD12 H 1 0.920 0.020 . 2 . . . . A 8 LEU HD12 . 30975 1 60 . 1 . 1 8 8 LEU HD13 H 1 0.920 0.020 . 2 . . . . A 8 LEU HD13 . 30975 1 61 . 1 . 1 8 8 LEU HD21 H 1 0.863 0.020 . 2 . . . . A 8 LEU HD21 . 30975 1 62 . 1 . 1 8 8 LEU HD22 H 1 0.863 0.020 . 2 . . . . A 8 LEU HD22 . 30975 1 63 . 1 . 1 8 8 LEU HD23 H 1 0.863 0.020 . 2 . . . . A 8 LEU HD23 . 30975 1 64 . 1 . 1 8 8 LEU N N 15 121.455 0.400 . 1 . . . . A 8 LEU N . 30975 1 65 . 1 . 1 9 9 MET H H 1 8.113 0.020 . 1 . . . . A 9 MET H . 30975 1 66 . 1 . 1 9 9 MET HA H 1 4.409 0.020 . 1 . . . . A 9 MET HA . 30975 1 67 . 1 . 1 9 9 MET HB2 H 1 2.060 0.020 . 2 . . . . A 9 MET HB2 . 30975 1 68 . 1 . 1 9 9 MET HB3 H 1 2.002 0.020 . 2 . . . . A 9 MET HB3 . 30975 1 69 . 1 . 1 9 9 MET HG2 H 1 2.571 0.020 . 2 . . . . A 9 MET HG2 . 30975 1 70 . 1 . 1 9 9 MET HG3 H 1 2.472 0.020 . 2 . . . . A 9 MET HG3 . 30975 1 71 . 1 . 1 9 9 MET CA C 13 55.910 0.400 . 1 . . . . A 9 MET CA . 30975 1 72 . 1 . 1 9 9 MET N N 15 119.393 0.400 . 1 . . . . A 9 MET N . 30975 1 73 . 1 . 1 10 10 ASP H H 1 8.340 0.020 . 1 . . . . A 10 ASP H . 30975 1 74 . 1 . 1 10 10 ASP HA H 1 4.668 0.020 . 1 . . . . A 10 ASP HA . 30975 1 75 . 1 . 1 10 10 ASP HB2 H 1 2.862 0.020 . 2 . . . . A 10 ASP HB2 . 30975 1 76 . 1 . 1 10 10 ASP HB3 H 1 2.932 0.020 . 2 . . . . A 10 ASP HB3 . 30975 1 77 . 1 . 1 10 10 ASP CA C 13 53.332 0.400 . 1 . . . . A 10 ASP CA . 30975 1 78 . 1 . 1 11 11 LEU H H 1 8.202 0.020 . 1 . . . . A 11 LEU H . 30975 1 79 . 1 . 1 11 11 LEU HA H 1 4.289 0.020 . 1 . . . . A 11 LEU HA . 30975 1 80 . 1 . 1 11 11 LEU HB2 H 1 1.633 0.020 . 2 . . . . A 11 LEU HB2 . 30975 1 81 . 1 . 1 11 11 LEU HB3 H 1 1.633 0.020 . 2 . . . . A 11 LEU HB3 . 30975 1 82 . 1 . 1 11 11 LEU HG H 1 1.692 0.020 . 1 . . . . A 11 LEU HG . 30975 1 83 . 1 . 1 11 11 LEU HD11 H 1 0.926 0.020 . 2 . . . . A 11 LEU HD11 . 30975 1 84 . 1 . 1 11 11 LEU HD12 H 1 0.926 0.020 . 2 . . . . A 11 LEU HD12 . 30975 1 85 . 1 . 1 11 11 LEU HD13 H 1 0.926 0.020 . 2 . . . . A 11 LEU HD13 . 30975 1 86 . 1 . 1 11 11 LEU HD21 H 1 0.866 0.020 . 2 . . . . A 11 LEU HD21 . 30975 1 87 . 1 . 1 11 11 LEU HD22 H 1 0.866 0.020 . 2 . . . . A 11 LEU HD22 . 30975 1 88 . 1 . 1 11 11 LEU HD23 H 1 0.866 0.020 . 2 . . . . A 11 LEU HD23 . 30975 1 89 . 1 . 1 11 11 LEU N N 15 122.122 0.400 . 1 . . . . A 11 LEU N . 30975 1 90 . 1 . 1 12 12 MET H H 1 8.221 0.020 . 1 . . . . A 12 MET H . 30975 1 91 . 1 . 1 12 12 MET HA H 1 4.442 0.020 . 1 . . . . A 12 MET HA . 30975 1 92 . 1 . 1 12 12 MET HB2 H 1 2.123 0.020 . 2 . . . . A 12 MET HB2 . 30975 1 93 . 1 . 1 12 12 MET HB3 H 1 2.055 0.020 . 2 . . . . A 12 MET HB3 . 30975 1 94 . 1 . 1 12 12 MET HG2 H 1 2.642 0.020 . 2 . . . . A 12 MET HG2 . 30975 1 95 . 1 . 1 12 12 MET HG3 H 1 2.547 0.020 . 2 . . . . A 12 MET HG3 . 30975 1 96 . 1 . 1 12 12 MET CA C 13 55.692 0.400 . 1 . . . . A 12 MET CA . 30975 1 97 . 1 . 1 12 12 MET N N 15 119.535 0.400 . 1 . . . . A 12 MET N . 30975 1 98 . 1 . 1 13 13 GLY H H 1 8.246 0.020 . 1 . . . . A 13 GLY H . 30975 1 99 . 1 . 1 13 13 GLY HA2 H 1 3.917 0.020 . 2 . . . . A 13 GLY HA2 . 30975 1 100 . 1 . 1 13 13 GLY HA3 H 1 3.917 0.020 . 2 . . . . A 13 GLY HA3 . 30975 1 101 . 1 . 1 13 13 GLY CA C 13 45.004 0.400 . 1 . . . . A 13 GLY CA . 30975 1 102 . 1 . 1 14 14 ASP H H 1 8.310 0.020 . 1 . . . . A 14 ASP H . 30975 1 103 . 1 . 1 14 14 ASP HA H 1 4.957 0.020 . 1 . . . . A 14 ASP HA . 30975 1 104 . 1 . 1 14 14 ASP HB2 H 1 2.897 0.020 . 2 . . . . A 14 ASP HB2 . 30975 1 105 . 1 . 1 14 14 ASP HB3 H 1 2.720 0.020 . 2 . . . . A 14 ASP HB3 . 30975 1 106 . 1 . 1 14 14 ASP CA C 13 51.180 0.400 . 1 . . . . A 14 ASP CA . 30975 1 107 . 1 . 1 15 15 PRO HA H 1 4.421 0.020 . 1 . . . . A 15 PRO HA . 30975 1 108 . 1 . 1 15 15 PRO HB2 H 1 2.287 0.020 . 2 . . . . A 15 PRO HB2 . 30975 1 109 . 1 . 1 15 15 PRO HB3 H 1 1.917 0.020 . 2 . . . . A 15 PRO HB3 . 30975 1 110 . 1 . 1 15 15 PRO HG2 H 1 2.012 0.020 . 2 . . . . A 15 PRO HG2 . 30975 1 111 . 1 . 1 15 15 PRO HG3 H 1 2.012 0.020 . 2 . . . . A 15 PRO HG3 . 30975 1 112 . 1 . 1 15 15 PRO HD2 H 1 3.750 0.020 . 2 . . . . A 15 PRO HD2 . 30975 1 113 . 1 . 1 15 15 PRO HD3 H 1 3.802 0.020 . 2 . . . . A 15 PRO HD3 . 30975 1 114 . 1 . 1 15 15 PRO CA C 13 63.529 0.400 . 1 . . . . A 15 PRO CA . 30975 1 115 . 1 . 1 16 16 LYS H H 1 8.319 0.020 . 1 . . . . A 16 LYS H . 30975 1 116 . 1 . 1 16 16 LYS HA H 1 4.252 0.020 . 1 . . . . A 16 LYS HA . 30975 1 117 . 1 . 1 16 16 LYS HB2 H 1 1.828 0.020 . 2 . . . . A 16 LYS HB2 . 30975 1 118 . 1 . 1 16 16 LYS HB3 H 1 1.755 0.020 . 2 . . . . A 16 LYS HB3 . 30975 1 119 . 1 . 1 16 16 LYS HG2 H 1 1.439 0.020 . 2 . . . . A 16 LYS HG2 . 30975 1 120 . 1 . 1 16 16 LYS HG3 H 1 1.439 0.020 . 2 . . . . A 16 LYS HG3 . 30975 1 121 . 1 . 1 16 16 LYS HD2 H 1 1.690 0.020 . 2 . . . . A 16 LYS HD2 . 30975 1 122 . 1 . 1 16 16 LYS HD3 H 1 1.690 0.020 . 2 . . . . A 16 LYS HD3 . 30975 1 123 . 1 . 1 17 17 LYS H H 1 8.196 0.020 . 1 . . . . A 17 LYS H . 30975 1 124 . 1 . 1 17 17 LYS HA H 1 4.259 0.020 . 1 . . . . A 17 LYS HA . 30975 1 125 . 1 . 1 17 17 LYS HB2 H 1 1.831 0.020 . 2 . . . . A 17 LYS HB2 . 30975 1 126 . 1 . 1 17 17 LYS HB3 H 1 1.781 0.020 . 2 . . . . A 17 LYS HB3 . 30975 1 127 . 1 . 1 17 17 LYS HG2 H 1 1.430 0.020 . 2 . . . . A 17 LYS HG2 . 30975 1 128 . 1 . 1 17 17 LYS HG3 H 1 1.430 0.020 . 2 . . . . A 17 LYS HG3 . 30975 1 129 . 1 . 1 17 17 LYS HD2 H 1 1.722 0.020 . 2 . . . . A 17 LYS HD2 . 30975 1 130 . 1 . 1 17 17 LYS HD3 H 1 1.722 0.020 . 2 . . . . A 17 LYS HD3 . 30975 1 131 . 1 . 1 17 17 LYS CA C 13 59.697 0.400 . 1 . . . . A 17 LYS CA . 30975 1 132 . 1 . 1 17 17 LYS N N 15 122.599 0.400 . 1 . . . . A 17 LYS N . 30975 1 133 . 1 . 1 18 18 ALA H H 1 8.346 0.020 . 1 . . . . A 18 ALA H . 30975 1 134 . 1 . 1 18 18 ALA HA H 1 4.282 0.020 . 1 . . . . A 18 ALA HA . 30975 1 135 . 1 . 1 18 18 ALA HB1 H 1 1.392 0.020 . 1 . . . . A 18 ALA HB1 . 30975 1 136 . 1 . 1 18 18 ALA HB2 H 1 1.392 0.020 . 1 . . . . A 18 ALA HB2 . 30975 1 137 . 1 . 1 18 18 ALA HB3 H 1 1.392 0.020 . 1 . . . . A 18 ALA HB3 . 30975 1 138 . 1 . 1 18 18 ALA N N 15 125.344 0.400 . 1 . . . . A 18 ALA N . 30975 1 stop_ save_