################################### # 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 19192 _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 $chemical_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 DQF-COSY' . . . 19192 1 2 '2D 1H-1H TOCSY' . . . 19192 1 3 '2D 1H-1H NOESY' . . . 19192 1 4 '2D DQF-COSY' . . . 19192 1 5 '2D 1H-1H TOCSY' . . . 19192 1 6 '2D 1H-1H NOESY' . . . 19192 1 7 '2D 1H-13C HSQC' . . . 19192 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 THR HA H 1 4.292 0.000 . . . . . A 1 THR HA . 19192 1 2 . 1 1 1 1 THR HB H 1 4.209 0.000 . . . . . A 1 THR HB . 19192 1 3 . 1 1 1 1 THR HG21 H 1 1.193 0.000 . . . . . A 1 THR HG21 . 19192 1 4 . 1 1 1 1 THR HG22 H 1 1.193 0.000 . . . . . A 1 THR QG2 . 19192 1 5 . 1 1 1 1 THR HG23 H 1 1.193 0.000 . . . . . A 1 THR QG2 . 19192 1 6 . 1 1 1 1 THR H H 1 7.930 0.002 . . . . . A 1 THR H1 . 19192 1 7 . 1 1 1 1 THR CA C 13 62.360 0.000 . . . . . A 1 THR CA . 19192 1 8 . 1 1 1 1 THR CB C 13 69.950 0.000 . . . . . A 1 THR CB . 19192 1 9 . 1 1 2 2 TRP H H 1 8.187 0.004 . . . . . A 2 TRP H . 19192 1 10 . 1 1 2 2 TRP HA H 1 4.695 0.000 . . . . . A 2 TRP HA . 19192 1 11 . 1 1 2 2 TRP HB2 H 1 3.098 0.000 . . . . . A 2 TRP HB2 . 19192 1 12 . 1 1 2 2 TRP HB3 H 1 3.235 0.000 . . . . . A 2 TRP HB3 . 19192 1 13 . 1 1 2 2 TRP HD1 H 1 7.215 0.002 . . . . . A 2 TRP HD1 . 19192 1 14 . 1 1 2 2 TRP HE1 H 1 10.128 0.000 . . . . . A 2 TRP HE1 . 19192 1 15 . 1 1 2 2 TRP HE3 H 1 7.472 0.001 . . . . . A 2 TRP HE3 . 19192 1 16 . 1 1 2 2 TRP HZ2 H 1 7.497 0.002 . . . . . A 2 TRP HZ2 . 19192 1 17 . 1 1 2 2 TRP HZ3 H 1 7.102 0.005 . . . . . A 2 TRP HZ3 . 19192 1 18 . 1 1 2 2 TRP HH2 H 1 7.227 0.005 . . . . . A 2 TRP HH2 . 19192 1 19 . 1 1 2 2 TRP CA C 13 57.250 0.000 . . . . . A 2 TRP CA . 19192 1 20 . 1 1 2 2 TRP CB C 13 30.220 0.000 . . . . . A 2 TRP CB . 19192 1 21 . 1 1 3 3 LEU H H 1 8.058 0.000 . . . . . A 3 LEU H . 19192 1 22 . 1 1 3 3 LEU HA H 1 4.293 0.000 . . . . . A 3 LEU HA . 19192 1 23 . 1 1 3 3 LEU HB2 H 1 1.491 0.000 . . . . . A 3 LEU HB2 . 19192 1 24 . 1 1 3 3 LEU HB3 H 1 1.491 0.000 . . . . . A 3 LEU HB3 . 19192 1 25 . 1 1 3 3 LEU HG H 1 1.392 0.000 . . . . . A 3 LEU HG . 19192 1 26 . 1 1 3 3 LEU HD11 H 1 0.828 0.000 . . . . . A 3 LEU QD1 . 19192 1 27 . 1 1 3 3 LEU HD12 H 1 0.828 0.000 . . . . . A 3 LEU HD11 . 19192 1 28 . 1 1 3 3 LEU HD13 H 1 0.828 0.000 . . . . . A 3 LEU QD1 . 19192 1 29 . 1 1 3 3 LEU HD21 H 1 0.876 0.000 . . . . . A 3 LEU HD21 . 19192 1 30 . 1 1 3 3 LEU HD22 H 1 0.876 0.000 . . . . . A 3 LEU QD2 . 19192 1 31 . 1 1 3 3 LEU HD23 H 1 0.876 0.000 . . . . . A 3 LEU QD2 . 19192 1 32 . 1 1 3 3 LEU CA C 13 56.300 0.000 . . . . . A 3 LEU CA . 19192 1 33 . 1 1 3 3 LEU CB C 13 42.470 0.000 . . . . . A 3 LEU CB . 19192 1 34 . 1 1 4 4 LYS H H 1 8.175 0.000 . . . . . A 4 LYS H . 19192 1 35 . 1 1 4 4 LYS HA H 1 4.275 0.000 . . . . . A 4 LYS HA . 19192 1 36 . 1 1 4 4 LYS HE2 H 1 2.879 0.000 . . . . . A 4 LYS HE2 . 19192 1 37 . 1 1 4 4 LYS HE3 H 1 2.879 0.000 . . . . . A 4 LYS HE3 . 19192 1 38 . 1 1 4 4 LYS HZ1 H 1 7.503 0.000 . . . . . A 4 LYS HZ1 . 19192 1 39 . 1 1 4 4 LYS HZ2 H 1 7.503 0.000 . . . . . A 4 LYS HZ2 . 19192 1 40 . 1 1 4 4 LYS HZ3 H 1 7.503 0.000 . . . . . A 4 LYS HZ3 . 19192 1 41 . 1 1 4 4 LYS CA C 13 57.000 0.000 . . . . . A 4 LYS CA . 19192 1 42 . 1 1 4 4 LYS CB C 13 32.750 0.000 . . . . . A 4 LYS CB . 19192 1 43 . 1 1 5 5 LYS H H 1 8.173 0.000 . . . . . A 5 LYS H . 19192 1 44 . 1 1 5 5 LYS HA H 1 4.285 0.000 . . . . . A 5 LYS HA . 19192 1 45 . 1 1 5 5 LYS HB2 H 1 1.686 0.000 . . . . . A 5 LYS HB2 . 19192 1 46 . 1 1 5 5 LYS HB3 H 1 1.827 0.000 . . . . . A 5 LYS HB3 . 19192 1 47 . 1 1 5 5 LYS HE2 H 1 2.888 0.000 . . . . . A 5 LYS HE2 . 19192 1 48 . 1 1 5 5 LYS HE3 H 1 2.888 0.000 . . . . . A 5 LYS HE3 . 19192 1 49 . 1 1 5 5 LYS HZ1 H 1 7.506 0.000 . . . . . A 5 LYS HZ1 . 19192 1 50 . 1 1 5 5 LYS HZ2 H 1 7.506 0.000 . . . . . A 5 LYS HZ2 . 19192 1 51 . 1 1 5 5 LYS HZ3 H 1 7.506 0.000 . . . . . A 5 LYS HZ3 . 19192 1 52 . 1 1 5 5 LYS CA C 13 56.200 0.000 . . . . . A 5 LYS CA . 19192 1 53 . 1 1 5 5 LYS CB C 13 33.040 0.000 . . . . . A 5 LYS CB . 19192 1 54 . 1 1 6 6 ARG H H 1 8.140 0.000 . . . . . A 6 ARG H . 19192 1 55 . 1 1 6 6 ARG HA H 1 4.111 0.002 . . . . . A 6 ARG HA . 19192 1 56 . 1 1 6 6 ARG HB2 H 1 1.722 0.000 . . . . . A 6 ARG HB2 . 19192 1 57 . 1 1 6 6 ARG HB3 H 1 1.722 0.000 . . . . . A 6 ARG HB3 . 19192 1 58 . 1 1 6 6 ARG HG2 H 1 1.487 0.000 . . . . . A 6 ARG HG2 . 19192 1 59 . 1 1 6 6 ARG HG3 H 1 1.545 0.000 . . . . . A 6 ARG HG3 . 19192 1 60 . 1 1 6 6 ARG CA C 13 56.850 0.000 . . . . . A 6 ARG CA . 19192 1 61 . 1 1 6 6 ARG CB C 13 30.000 0.000 . . . . . A 6 ARG CB . 19192 1 62 . 1 1 7 7 ARG H H 1 8.191 0.002 . . . . . A 7 ARG H . 19192 1 63 . 1 1 7 7 ARG HA H 1 4.166 0.000 . . . . . A 7 ARG HA . 19192 1 64 . 1 1 7 7 ARG HB2 H 1 1.672 0.003 . . . . . A 7 ARG HB2 . 19192 1 65 . 1 1 7 7 ARG HB3 H 1 1.734 0.000 . . . . . A 7 ARG HB3 . 19192 1 66 . 1 1 7 7 ARG HG2 H 1 1.365 0.000 . . . . . A 7 ARG HG2 . 19192 1 67 . 1 1 7 7 ARG HG3 H 1 1.393 0.000 . . . . . A 7 ARG HG3 . 19192 1 68 . 1 1 7 7 ARG CA C 13 56.670 0.000 . . . . . A 7 ARG CA . 19192 1 69 . 1 1 7 7 ARG CB C 13 30.000 0.000 . . . . . A 7 ARG CB . 19192 1 70 . 1 1 8 8 TRP H H 1 7.917 0.003 . . . . . A 8 TRP H . 19192 1 71 . 1 1 8 8 TRP HB2 H 1 3.236 0.000 . . . . . A 8 TRP HB2 . 19192 1 72 . 1 1 8 8 TRP HB3 H 1 3.362 0.000 . . . . . A 8 TRP HB3 . 19192 1 73 . 1 1 8 8 TRP HD1 H 1 7.257 0.000 . . . . . A 8 TRP HD1 . 19192 1 74 . 1 1 8 8 TRP HE1 H 1 10.233 0.002 . . . . . A 8 TRP HE1 . 19192 1 75 . 1 1 8 8 TRP HE3 H 1 7.605 0.001 . . . . . A 8 TRP HE3 . 19192 1 76 . 1 1 8 8 TRP HZ2 H 1 7.510 0.002 . . . . . A 8 TRP HZ2 . 19192 1 77 . 1 1 8 8 TRP HZ3 H 1 7.126 0.000 . . . . . A 8 TRP HZ3 . 19192 1 78 . 1 1 8 8 TRP HH2 H 1 7.242 0.000 . . . . . A 8 TRP HH2 . 19192 1 79 . 1 1 8 8 TRP CA C 13 56.840 0.000 . . . . . A 8 TRP CA . 19192 1 80 . 1 1 8 8 TRP CB C 13 30.190 0.000 . . . . . A 8 TRP CB . 19192 1 81 . 1 1 9 9 LYS H H 1 8.291 0.000 . . . . . A 9 LYS H . 19192 1 82 . 1 1 9 9 LYS HA H 1 4.460 0.000 . . . . . A 9 LYS HA . 19192 1 83 . 1 1 9 9 LYS HB2 H 1 1.687 0.000 . . . . . A 9 LYS HB2 . 19192 1 84 . 1 1 9 9 LYS HB3 H 1 1.783 0.000 . . . . . A 9 LYS HB3 . 19192 1 85 . 1 1 9 9 LYS HG2 H 1 1.311 0.000 . . . . . A 9 LYS HG2 . 19192 1 86 . 1 1 9 9 LYS HG3 H 1 1.311 0.000 . . . . . A 9 LYS HG3 . 19192 1 87 . 1 1 9 9 LYS HD2 H 1 1.481 0.000 . . . . . A 9 LYS HD2 . 19192 1 88 . 1 1 9 9 LYS HD3 H 1 1.532 0.000 . . . . . A 9 LYS HD3 . 19192 1 89 . 1 1 9 9 LYS HE2 H 1 2.786 0.004 . . . . . A 9 LYS HE2 . 19192 1 90 . 1 1 9 9 LYS HE3 H 1 2.786 0.004 . . . . . A 9 LYS HE3 . 19192 1 91 . 1 1 9 9 LYS HZ1 H 1 7.406 0.000 . . . . . A 9 LYS HZ1 . 19192 1 92 . 1 1 9 9 LYS HZ2 H 1 7.406 0.000 . . . . . A 9 LYS HZ2 . 19192 1 93 . 1 1 9 9 LYS HZ3 H 1 7.406 0.000 . . . . . A 9 LYS HZ3 . 19192 1 94 . 1 1 9 9 LYS CA C 13 56.770 0.000 . . . . . A 9 LYS CA . 19192 1 95 . 1 1 9 9 LYS CB C 13 33.800 0.000 . . . . . A 9 LYS CB . 19192 1 96 . 1 1 10 10 LYS H H 1 8.059 0.000 . . . . . A 10 LYS H . 19192 1 97 . 1 1 10 10 LYS HA H 1 4.285 0.000 . . . . . A 10 LYS HA . 19192 1 98 . 1 1 10 10 LYS HB2 H 1 1.510 0.000 . . . . . A 10 LYS HB2 . 19192 1 99 . 1 1 10 10 LYS HB3 H 1 1.731 0.000 . . . . . A 10 LYS HB3 . 19192 1 100 . 1 1 10 10 LYS HG2 H 1 1.346 0.000 . . . . . A 10 LYS HG2 . 19192 1 101 . 1 1 10 10 LYS HG3 H 1 1.346 0.000 . . . . . A 10 LYS HG3 . 19192 1 102 . 1 1 10 10 LYS HD2 H 1 1.652 0.000 . . . . . A 10 LYS HD2 . 19192 1 103 . 1 1 10 10 LYS HD3 H 1 1.652 0.000 . . . . . A 10 LYS HD3 . 19192 1 104 . 1 1 10 10 LYS HE2 H 1 2.957 0.000 . . . . . A 10 LYS HE2 . 19192 1 105 . 1 1 10 10 LYS HE3 H 1 2.957 0.000 . . . . . A 10 LYS HE3 . 19192 1 106 . 1 1 10 10 LYS HZ1 H 1 7.538 0.000 . . . . . A 10 LYS HZ1 . 19192 1 107 . 1 1 10 10 LYS HZ2 H 1 7.538 0.000 . . . . . A 10 LYS HZ2 . 19192 1 108 . 1 1 10 10 LYS HZ3 H 1 7.538 0.000 . . . . . A 10 LYS HZ3 . 19192 1 109 . 1 1 10 10 LYS CA C 13 56.200 0.000 . . . . . A 10 LYS CA . 19192 1 110 . 1 1 10 10 LYS CB C 13 34.010 0.000 . . . . . A 10 LYS CB . 19192 1 111 . 1 1 11 11 ALA H H 1 8.169 0.000 . . . . . A 11 ALA H . 19192 1 112 . 1 1 11 11 ALA HA H 1 4.115 0.000 . . . . . A 11 ALA HA . 19192 1 113 . 1 1 11 11 ALA HB1 H 1 1.185 0.001 . . . . . A 11 ALA HB1 . 19192 1 114 . 1 1 11 11 ALA HB2 H 1 1.185 0.001 . . . . . A 11 ALA HB2 . 19192 1 115 . 1 1 11 11 ALA HB3 H 1 1.185 0.001 . . . . . A 11 ALA HB3 . 19192 1 116 . 1 1 11 11 ALA CA C 13 52.520 0.000 . . . . . A 11 ALA CA . 19192 1 117 . 1 1 11 11 ALA CB C 13 19.750 0.000 . . . . . A 11 ALA CB . 19192 1 118 . 1 1 12 12 LYS H H 1 8.184 0.000 . . . . . A 12 LYS H . 19192 1 119 . 1 1 12 12 LYS HA H 1 4.699 0.000 . . . . . A 12 LYS HA . 19192 1 120 . 1 1 12 12 LYS HB2 H 1 1.593 0.000 . . . . . A 12 LYS HB2 . 19192 1 121 . 1 1 12 12 LYS HB3 H 1 1.735 0.008 . . . . . A 12 LYS HB3 . 19192 1 122 . 1 1 12 12 LYS HG2 H 1 1.302 0.000 . . . . . A 12 LYS HG2 . 19192 1 123 . 1 1 12 12 LYS HG3 H 1 1.356 0.000 . . . . . A 12 LYS HG3 . 19192 1 124 . 1 1 12 12 LYS HD2 H 1 1.580 0.000 . . . . . A 12 LYS HD2 . 19192 1 125 . 1 1 12 12 LYS HD3 H 1 1.580 0.000 . . . . . A 12 LYS HD3 . 19192 1 126 . 1 1 12 12 LYS HE2 H 1 2.878 0.000 . . . . . A 12 LYS HE2 . 19192 1 127 . 1 1 12 12 LYS HE3 H 1 2.878 0.000 . . . . . A 12 LYS HE3 . 19192 1 128 . 1 1 12 12 LYS CA C 13 53.630 0.000 . . . . . A 12 LYS CA . 19192 1 129 . 1 1 12 12 LYS CB C 13 33.470 0.000 . . . . . A 12 LYS CB . 19192 1 130 . 1 1 13 13 DPR CA C 13 61.800 0.000 . . . . . A 13 DPR CA . 19192 1 131 . 1 1 13 13 DPR CB C 13 30.830 0.000 . . . . . A 13 DPR CB . 19192 1 132 . 1 1 13 13 DPR HA H 1 4.728 0.001 . . . . . A 13 DPR HA . 19192 1 133 . 1 1 13 13 DPR HB2 H 1 1.924 0.000 . . . . . A 13 DPR HB2 . 19192 1 134 . 1 1 13 13 DPR HB3 H 1 2.302 0.000 . . . . . A 13 DPR HB3 . 19192 1 135 . 1 1 13 13 DPR HD2 H 1 3.538 0.000 . . . . . A 13 DPR HD2 . 19192 1 136 . 1 1 13 13 DPR HD3 H 1 3.689 0.001 . . . . . A 13 DPR HD3 . 19192 1 137 . 1 1 13 13 DPR HG2 H 1 2.000 0.000 . . . . . A 13 DPR HG2 . 19192 1 138 . 1 1 13 13 DPR HG3 H 1 2.071 0.000 . . . . . A 13 DPR HG3 . 19192 1 139 . 1 1 14 14 PRO HA H 1 4.419 0.000 . . . . . A 14 PRO HA . 19192 1 140 . 1 1 14 14 PRO HB2 H 1 1.915 0.005 . . . . . A 14 PRO HB2 . 19192 1 141 . 1 1 14 14 PRO HB3 H 1 2.155 0.006 . . . . . A 14 PRO HB3 . 19192 1 142 . 1 1 14 14 PRO HG2 H 1 1.958 0.003 . . . . . A 14 PRO HG2 . 19192 1 143 . 1 1 14 14 PRO HG3 H 1 2.043 0.002 . . . . . A 14 PRO HG3 . 19192 1 144 . 1 1 14 14 PRO HD2 H 1 3.690 0.002 . . . . . A 14 PRO HD2 . 19192 1 145 . 1 1 14 14 PRO HD3 H 1 3.905 0.001 . . . . . A 14 PRO HD3 . 19192 1 146 . 1 1 14 14 PRO CA C 13 63.850 0.000 . . . . . A 14 PRO CA . 19192 1 147 . 1 1 14 14 PRO CB C 13 32.110 0.000 . . . . . A 14 PRO CB . 19192 1 stop_ save_