################################### # 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 36024 _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 '2D 1H-1H NOESY' 1 $sample_1 isotropic 36024 1 2 '2D 1H-1H TOCSY' 1 $sample_1 isotropic 36024 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 CYS H H 1 8.952 0.010 . 1 . . . A 1 CYS H . 36024 1 2 . 1 1 1 1 CYS HA H 1 5.536 0.003 . 1 . . . A 1 CYS HA . 36024 1 3 . 1 1 1 1 CYS HB2 H 1 3.058 0.003 . . . . . A 1 CYS HB2 . 36024 1 4 . 1 1 1 1 CYS HB3 H 1 2.731 0.005 . . . . . A 1 CYS HB3 . 36024 1 5 . 1 1 2 2 LYS H H 1 8.741 0.002 . 1 . . . A 2 LYS H . 36024 1 6 . 1 1 2 2 LYS HA H 1 4.504 0.000 . 1 . . . A 2 LYS HA . 36024 1 7 . 1 1 2 2 LYS HB2 H 1 1.818 0.000 . . . . . A 2 LYS HB2 . 36024 1 8 . 1 1 2 2 LYS HB3 H 1 1.757 0.004 . . . . . A 2 LYS HB3 . 36024 1 9 . 1 1 2 2 LYS HG2 H 1 1.418 0.004 . . . . . A 2 LYS HG2 . 36024 1 10 . 1 1 2 2 LYS HD2 H 1 1.648 0.000 . . . . . A 2 LYS HD2 . 36024 1 11 . 1 1 2 2 LYS HE2 H 1 2.913 0.000 . . . . . A 2 LYS HE2 . 36024 1 12 . 1 1 3 3 ARG H H 1 8.706 0.007 . 1 . . . A 3 ARG H . 36024 1 13 . 1 1 3 3 ARG HA H 1 4.317 0.000 . 1 . . . A 3 ARG HA . 36024 1 14 . 1 1 3 3 ARG HB2 H 1 1.819 0.000 . . . . . A 3 ARG HB2 . 36024 1 15 . 1 1 3 3 ARG HB3 H 1 1.609 0.001 . . . . . A 3 ARG HB3 . 36024 1 16 . 1 1 3 3 ARG HG2 H 1 1.430 0.000 . . . . . A 3 ARG HG2 . 36024 1 17 . 1 1 3 3 ARG HD2 H 1 3.202 0.000 . . . . . A 3 ARG HD2 . 36024 1 18 . 1 1 3 3 ARG HD3 H 1 3.166 0.000 . . . . . A 3 ARG HD3 . 36024 1 19 . 1 1 3 3 ARG HE H 1 7.324 0.000 . 1 . . . A 3 ARG HE . 36024 1 20 . 1 1 4 4 PRO HA H 1 4.462 0.005 . 1 . . . A 4 PRO HA . 36024 1 21 . 1 1 4 4 PRO HB2 H 1 2.016 0.000 . . . . . A 4 PRO HB2 . 36024 1 22 . 1 1 4 4 PRO HG2 H 1 1.679 0.001 . . . . . A 4 PRO HG2 . 36024 1 23 . 1 1 4 4 PRO HD2 H 1 3.007 0.000 . . . . . A 4 PRO HD2 . 36024 1 24 . 1 1 5 5 PRO HA H 1 4.340 0.001 . 1 . . . A 5 PRO HA . 36024 1 25 . 1 1 5 5 PRO HB2 H 1 2.287 0.008 . . . . . A 5 PRO HB2 . 36024 1 26 . 1 1 5 5 PRO HB3 H 1 2.157 0.006 . . . . . A 5 PRO HB3 . 36024 1 27 . 1 1 5 5 PRO HG2 H 1 2.046 0.002 . . . . . A 5 PRO HG2 . 36024 1 28 . 1 1 5 5 PRO HG3 H 1 1.928 0.000 . . . . . A 5 PRO HG3 . 36024 1 29 . 1 1 5 5 PRO HD2 H 1 3.901 0.004 . . . . . A 5 PRO HD2 . 36024 1 30 . 1 1 5 5 PRO HD3 H 1 3.674 0.014 . . . . . A 5 PRO HD3 . 36024 1 31 . 1 1 6 6 GLY H H 1 8.626 0.011 . 1 . . . A 6 GLY H . 36024 1 32 . 1 1 6 6 GLY HA2 H 1 4.002 0.002 . . . . . A 6 GLY HA2 . 36024 1 33 . 1 1 6 6 GLY HA3 H 1 3.562 0.001 . . . . . A 6 GLY HA3 . 36024 1 34 . 1 1 7 7 PHE H H 1 7.861 0.008 . 1 . . . A 7 PHE H . 36024 1 35 . 1 1 7 7 PHE HA H 1 4.816 0.000 . 1 . . . A 7 PHE HA . 36024 1 36 . 1 1 7 7 PHE HB2 H 1 3.353 0.003 . . . . . A 7 PHE HB2 . 36024 1 37 . 1 1 7 7 PHE HB3 H 1 2.767 0.002 . . . . . A 7 PHE HB3 . 36024 1 38 . 1 1 8 8 SER H H 1 8.449 0.001 . 1 . . . A 8 SER H . 36024 1 39 . 1 1 8 8 SER HA H 1 4.713 0.003 . 1 . . . A 8 SER HA . 36024 1 40 . 1 1 8 8 SER HB2 H 1 3.960 0.005 . . . . . A 8 SER HB2 . 36024 1 41 . 1 1 8 8 SER HB3 H 1 3.862 0.003 . . . . . A 8 SER HB3 . 36024 1 42 . 1 1 9 9 PRO HA H 1 4.588 0.004 . 1 . . . A 9 PRO HA . 36024 1 43 . 1 1 9 9 PRO HB2 H 1 2.291 0.000 . . . . . A 9 PRO HB2 . 36024 1 44 . 1 1 9 9 PRO HG2 H 1 1.940 0.000 . . . . . A 9 PRO HG2 . 36024 1 45 . 1 1 9 9 PRO HD2 H 1 3.815 0.001 . . . . . A 9 PRO HD2 . 36024 1 46 . 1 1 9 9 PRO HD3 H 1 3.711 0.000 . . . . . A 9 PRO HD3 . 36024 1 47 . 1 1 10 10 LEU H H 1 8.569 0.006 . 1 . . . A 10 LEU H . 36024 1 48 . 1 1 10 10 LEU HA H 1 4.656 0.000 . 1 . . . A 10 LEU HA . 36024 1 49 . 1 1 10 10 LEU HB2 H 1 1.635 0.004 . . . . . A 10 LEU HB2 . 36024 1 50 . 1 1 10 10 LEU HB3 H 1 1.635 0.004 . . . . . A 10 LEU HB3 . 36024 1 51 . 1 1 10 10 LEU HG H 1 1.635 0.004 . 1 . . . A 10 LEU HG . 36024 1 52 . 1 1 10 10 LEU HD11 H 1 0.889 0.000 . . . . . A 10 LEU HD11 . 36024 1 53 . 1 1 10 10 LEU HD12 H 1 0.889 0.000 . . . . . A 10 LEU HD12 . 36024 1 54 . 1 1 10 10 LEU HD13 H 1 0.889 0.000 . . . . . A 10 LEU HD13 . 36024 1 55 . 1 1 10 10 LEU HD21 H 1 0.889 0.000 . . . . . A 10 LEU HD21 . 36024 1 56 . 1 1 10 10 LEU HD22 H 1 0.889 0.000 . . . . . A 10 LEU HD22 . 36024 1 57 . 1 1 10 10 LEU HD23 H 1 0.889 0.000 . . . . . A 10 LEU HD23 . 36024 1 58 . 1 1 11 11 CYS H H 1 8.855 0.007 . 1 . . . A 11 CYS H . 36024 1 59 . 1 1 11 11 CYS HA H 1 5.633 0.003 . 1 . . . A 11 CYS HA . 36024 1 60 . 1 1 11 11 CYS HB2 H 1 3.073 0.002 . . . . . A 11 CYS HB2 . 36024 1 61 . 1 1 11 11 CYS HB3 H 1 2.978 0.003 . . . . . A 11 CYS HB3 . 36024 1 62 . 1 1 12 12 THR H H 1 8.609 0.003 . 1 . . . A 12 THR H . 36024 1 63 . 1 1 12 12 THR HA H 1 4.546 0.002 . 1 . . . A 12 THR HA . 36024 1 64 . 1 1 12 12 THR HB H 1 4.398 0.000 . 1 . . . A 12 THR HB . 36024 1 65 . 1 1 12 12 THR HG21 H 1 1.382 0.002 . 1 . . . A 12 THR HG21 . 36024 1 66 . 1 1 12 12 THR HG22 H 1 1.382 0.002 . 1 . . . A 12 THR HG22 . 36024 1 67 . 1 1 12 12 THR HG23 H 1 1.382 0.002 . 1 . . . A 12 THR HG23 . 36024 1 68 . 1 1 13 13 LYS H H 1 8.485 0.002 . 1 . . . A 13 LYS H . 36024 1 69 . 1 1 13 13 LYS HA H 1 4.472 0.004 . 1 . . . A 13 LYS HA . 36024 1 70 . 1 1 13 13 LYS HB2 H 1 2.012 0.003 . . . . . A 13 LYS HB2 . 36024 1 71 . 1 1 13 13 LYS HB3 H 1 1.683 0.000 . . . . . A 13 LYS HB3 . 36024 1 72 . 1 1 13 13 LYS HG2 H 1 1.490 0.006 . . . . . A 13 LYS HG2 . 36024 1 73 . 1 1 13 13 LYS HG3 H 1 1.406 0.004 . . . . . A 13 LYS HG3 . 36024 1 74 . 1 1 13 13 LYS HD2 H 1 1.822 0.000 . . . . . A 13 LYS HD2 . 36024 1 75 . 1 1 13 13 LYS HE2 H 1 3.006 0.000 . . . . . A 13 LYS HE2 . 36024 1 76 . 1 1 14 14 SER H H 1 7.323 0.002 . 1 . . . A 14 SER H . 36024 1 77 . 1 1 14 14 SER HA H 1 4.378 0.002 . 1 . . . A 14 SER HA . 36024 1 78 . 1 1 14 14 SER HB2 H 1 3.885 0.004 . . . . . A 14 SER HB2 . 36024 1 79 . 1 1 14 14 SER HB3 H 1 3.780 0.002 . . . . . A 14 SER HB3 . 36024 1 80 . 1 1 15 15 ILE H H 1 8.237 0.007 . 1 . . . A 15 ILE H . 36024 1 81 . 1 1 15 15 ILE HA H 1 4.282 0.006 . 1 . . . A 15 ILE HA . 36024 1 82 . 1 1 15 15 ILE HB H 1 1.790 0.001 . 1 . . . A 15 ILE HB . 36024 1 83 . 1 1 15 15 ILE HG12 H 1 1.448 0.003 . . . . . A 15 ILE HG12 . 36024 1 84 . 1 1 15 15 ILE HG13 H 1 1.448 0.003 . . . . . A 15 ILE HG13 . 36024 1 85 . 1 1 15 15 ILE HG21 H 1 1.043 0.001 . 1 . . . A 15 ILE HG21 . 36024 1 86 . 1 1 15 15 ILE HG22 H 1 1.043 0.001 . 1 . . . A 15 ILE HG22 . 36024 1 87 . 1 1 15 15 ILE HG23 H 1 1.043 0.001 . 1 . . . A 15 ILE HG23 . 36024 1 88 . 1 1 15 15 ILE HD11 H 1 0.839 0.003 . 1 . . . A 15 ILE HD11 . 36024 1 89 . 1 1 15 15 ILE HD12 H 1 0.839 0.003 . 1 . . . A 15 ILE HD12 . 36024 1 90 . 1 1 15 15 ILE HD13 H 1 0.839 0.003 . 1 . . . A 15 ILE HD13 . 36024 1 91 . 1 1 16 16 PRO HA H 1 5.085 0.002 . 1 . . . A 16 PRO HA . 36024 1 92 . 1 1 16 16 PRO HB2 H 1 2.448 0.002 . . . . . A 16 PRO HB2 . 36024 1 93 . 1 1 16 16 PRO HB3 H 1 2.024 0.002 . . . . . A 16 PRO HB3 . 36024 1 94 . 1 1 16 16 PRO HG2 H 1 1.951 0.000 . . . . . A 16 PRO HG2 . 36024 1 95 . 1 1 16 16 PRO HG3 H 1 1.849 0.003 . . . . . A 16 PRO HG3 . 36024 1 96 . 1 1 16 16 PRO HD2 H 1 3.607 0.009 . . . . . A 16 PRO HD2 . 36024 1 97 . 1 1 16 16 PRO HD3 H 1 3.524 0.006 . . . . . A 16 PRO HD3 . 36024 1 98 . 1 1 17 17 PRO HA H 1 4.228 0.002 . 1 . . . A 17 PRO HA . 36024 1 99 . 1 1 17 17 PRO HB2 H 1 2.421 0.003 . . . . . A 17 PRO HB2 . 36024 1 100 . 1 1 17 17 PRO HB3 H 1 2.110 0.001 . . . . . A 17 PRO HB3 . 36024 1 101 . 1 1 17 17 PRO HG2 H 1 1.867 0.003 . . . . . A 17 PRO HG2 . 36024 1 102 . 1 1 17 17 PRO HG3 H 1 1.867 0.003 . . . . . A 17 PRO HG3 . 36024 1 103 . 1 1 17 17 PRO HD2 H 1 3.801 0.002 . . . . . A 17 PRO HD2 . 36024 1 104 . 1 1 17 17 PRO HD3 H 1 3.696 0.002 . . . . . A 17 PRO HD3 . 36024 1 105 . 1 1 18 18 ILE H H 1 7.864 0.007 . 1 . . . A 18 ILE H . 36024 1 106 . 1 1 18 18 ILE HA H 1 4.319 0.000 . 1 . . . A 18 ILE HA . 36024 1 107 . 1 1 18 18 ILE HB H 1 1.925 0.002 . 1 . . . A 18 ILE HB . 36024 1 108 . 1 1 18 18 ILE HG12 H 1 1.450 0.002 . . . . . A 18 ILE HG12 . 36024 1 109 . 1 1 18 18 ILE HG13 H 1 1.450 0.002 . . . . . A 18 ILE HG13 . 36024 1 110 . 1 1 18 18 ILE HG21 H 1 1.148 0.001 . 1 . . . A 18 ILE HG21 . 36024 1 111 . 1 1 18 18 ILE HG22 H 1 1.148 0.001 . 1 . . . A 18 ILE HG22 . 36024 1 112 . 1 1 18 18 ILE HG23 H 1 1.148 0.001 . 1 . . . A 18 ILE HG23 . 36024 1 113 . 1 1 18 18 ILE HD11 H 1 0.803 0.000 . 1 . . . A 18 ILE HD11 . 36024 1 114 . 1 1 18 18 ILE HD12 H 1 0.803 0.000 . 1 . . . A 18 ILE HD12 . 36024 1 115 . 1 1 18 18 ILE HD13 H 1 0.803 0.000 . 1 . . . A 18 ILE HD13 . 36024 1 stop_ save_