################################### # 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 19190 _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' . . . 19190 1 2 '2D 1H-1H TOCSY' . . . 19190 1 3 '2D 1H-1H NOESY' . . . 19190 1 4 '2D DQF-COSY' . . . 19190 1 5 '2D 1H-1H TOCSY' . . . 19190 1 7 '2D 1H-13C HSQC' . . . 19190 1 8 '2D 1H-13C HMBC' . . . 19190 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 4.421 0.000 . 1 . . . A 1 THR HA . 19190 1 2 . 1 1 1 1 THR HB H 1 4.162 0.000 . 1 . . . A 1 THR HB . 19190 1 3 . 1 1 1 1 THR HG21 H 1 1.183 0.000 . 1 . . . A 1 THR HG21 . 19190 1 4 . 1 1 1 1 THR HG22 H 1 1.183 0.000 . 1 . . . A 1 THR QG2 . 19190 1 5 . 1 1 1 1 THR HG23 H 1 1.183 0.000 . 1 . . . A 1 THR QG2 . 19190 1 6 . 1 1 1 1 THR H H 1 7.723 0.000 . 1 . . . A 1 THR H1 . 19190 1 7 . 1 1 1 1 THR CA C 13 61.690 0.000 . 1 . . . A 1 THR CA . 19190 1 8 . 1 1 1 1 THR CB C 13 70.540 0.000 . 1 . . . A 1 THR CB . 19190 1 9 . 1 1 2 2 TRP H H 1 8.537 0.000 . 1 . . . A 2 TRP H . 19190 1 10 . 1 1 2 2 TRP HA H 1 4.751 0.000 . 1 . . . A 2 TRP HA . 19190 1 11 . 1 1 2 2 TRP HB2 H 1 3.036 0.000 . 2 . . . A 2 TRP HB2 . 19190 1 12 . 1 1 2 2 TRP HB3 H 1 3.036 0.000 . 2 . . . A 2 TRP HB3 . 19190 1 13 . 1 1 2 2 TRP HD1 H 1 7.222 0.002 . 1 . . . A 2 TRP HD1 . 19190 1 14 . 1 1 2 2 TRP HE1 H 1 10.157 0.002 . 1 . . . A 2 TRP HE1 . 19190 1 15 . 1 1 2 2 TRP HE3 H 1 7.304 0.001 . 1 . . . A 2 TRP HE3 . 19190 1 16 . 1 1 2 2 TRP HZ2 H 1 7.492 0.002 . 1 . . . A 2 TRP HZ2 . 19190 1 17 . 1 1 2 2 TRP HZ3 H 1 7.005 0.000 . 1 . . . A 2 TRP HZ3 . 19190 1 18 . 1 1 2 2 TRP HH2 H 1 7.229 0.000 . 1 . . . A 2 TRP HH2 . 19190 1 19 . 1 1 2 2 TRP CA C 13 57.320 0.000 . 1 . . . A 2 TRP CA . 19190 1 20 . 1 1 2 2 TRP CB C 13 30.760 0.000 . 1 . . . A 2 TRP CB . 19190 1 21 . 1 1 3 3 LEU H H 1 8.646 0.000 . 1 . . . A 3 LEU H . 19190 1 22 . 1 1 3 3 LEU HA H 1 4.552 0.000 . 1 . . . A 3 LEU HA . 19190 1 23 . 1 1 3 3 LEU HB2 H 1 1.643 0.000 . 2 . . . A 3 LEU HB2 . 19190 1 24 . 1 1 3 3 LEU HB3 H 1 1.643 0.000 . 2 . . . A 3 LEU HB3 . 19190 1 25 . 1 1 3 3 LEU HG H 1 1.526 0.000 . 1 . . . A 3 LEU HG . 19190 1 26 . 1 1 3 3 LEU HD11 H 1 0.889 0.000 . 2 . . . A 3 LEU QD1 . 19190 1 27 . 1 1 3 3 LEU HD12 H 1 0.889 0.000 . 2 . . . A 3 LEU QD1 . 19190 1 28 . 1 1 3 3 LEU HD13 H 1 0.889 0.000 . 2 . . . A 3 LEU QD1 . 19190 1 29 . 1 1 3 3 LEU HD21 H 1 0.905 0.000 . 2 . . . A 3 LEU HD21 . 19190 1 30 . 1 1 3 3 LEU HD22 H 1 0.905 0.000 . 2 . . . A 3 LEU QD2 . 19190 1 31 . 1 1 3 3 LEU HD23 H 1 0.905 0.000 . 2 . . . A 3 LEU QD2 . 19190 1 32 . 1 1 3 3 LEU CA C 13 54.660 0.000 . 1 . . . A 3 LEU CA . 19190 1 33 . 1 1 3 3 LEU CB C 13 43.410 0.000 . 1 . . . A 3 LEU CB . 19190 1 34 . 1 1 4 4 DAB CA C 13 53.670 0.000 . 1 . . . A 4 DAB CA . 19190 1 35 . 1 1 4 4 DAB CB C 13 32.850 0.000 . 1 . . . A 4 DAB CB . 19190 1 36 . 1 1 4 4 DAB HA H 1 4.794 0.000 . 1 . . . A 4 DAB HA . 19190 1 37 . 1 1 4 4 DAB HB2 H 1 2.043 0.000 . 2 . . . A 4 DAB HB2 . 19190 1 38 . 1 1 4 4 DAB HB3 H 1 2.126 0.001 . 2 . . . A 4 DAB HB3 . 19190 1 39 . 1 1 4 4 DAB HG2 H 1 2.825 0.000 . 1 . . . A 4 DAB HG2 . 19190 1 40 . 1 1 4 4 DAB HG3 H 1 2.937 0.000 . 1 . . . A 4 DAB HG3 . 19190 1 41 . 1 1 4 4 DAB H H 1 8.629 0.000 . 1 . . . A 4 DAB HN . 19190 1 42 . 1 1 5 5 ORN CA C 13 55.790 0.000 . 1 . . . A 5 ORN CA . 19190 1 43 . 1 1 5 5 ORN CB C 13 31.730 0.000 . 1 . . . A 5 ORN CB . 19190 1 44 . 1 1 5 5 ORN HA H 1 4.479 0.000 . 1 . . . A 5 ORN HA . 19190 1 45 . 1 1 5 5 ORN HB2 H 1 1.785 0.004 . 2 . . . A 5 ORN HB2 . 19190 1 46 . 1 1 5 5 ORN HB3 H 1 1.890 0.000 . 2 . . . A 5 ORN HB3 . 19190 1 47 . 1 1 5 5 ORN HG2 H 1 1.643 0.000 . 1 . . . A 5 ORN HG2 . 19190 1 48 . 1 1 5 5 ORN HG3 H 1 1.711 0.000 . 1 . . . A 5 ORN HG3 . 19190 1 49 . 1 1 5 5 ORN H H 1 8.392 0.001 . 1 . . . A 5 ORN HN . 19190 1 50 . 1 1 5 5 ORN CD C 13 2.950 0.000 . 1 . . . A 5 ORN QD . 19190 1 51 . 1 1 6 6 DLY CA C 13 57.880 0.000 . 1 . . . A 6 DLY CA . 19190 1 52 . 1 1 6 6 DLY CB C 13 32.430 0.000 . 1 . . . A 6 DLY CB . 19190 1 53 . 1 1 6 6 DLY HA H 1 4.256 0.002 . 1 . . . A 6 DLY HA . 19190 1 54 . 1 1 6 6 DLY HG2 H 1 1.354 0.001 . 1 . . . A 6 DLY HG2 . 19190 1 55 . 1 1 6 6 DLY HG3 H 1 1.481 0.001 . 1 . . . A 6 DLY HG3 . 19190 1 56 . 1 1 6 6 DLY H H 1 8.862 0.000 . 1 . . . A 6 DLY HN . 19190 1 57 . 1 1 6 6 DLY HB2 H 1 1.765 0.001 . 1 . . . A 6 DLY QB . 19190 1 58 . 1 1 6 6 DLY HB3 H 1 1.765 0.001 . 1 . . . A 6 DLY QB . 19190 1 59 . 1 1 6 6 DLY HD2 H 1 1.689 0.001 . 1 . . . A 6 DLY QD . 19190 1 60 . 1 1 6 6 DLY HD3 H 1 1.689 0.001 . 1 . . . A 6 DLY QD . 19190 1 61 . 1 1 7 7 ARG H H 1 8.801 0.000 . 1 . . . A 7 ARG H . 19190 1 62 . 1 1 7 7 ARG HA H 1 4.203 0.000 . 1 . . . A 7 ARG HA . 19190 1 63 . 1 1 7 7 ARG HB2 H 1 1.575 0.002 . 2 . . . A 7 ARG HB2 . 19190 1 64 . 1 1 7 7 ARG HB3 H 1 1.699 0.002 . 2 . . . A 7 ARG HB3 . 19190 1 65 . 1 1 7 7 ARG HG2 H 1 1.295 0.002 . 1 . . . A 7 ARG HG2 . 19190 1 66 . 1 1 7 7 ARG HG3 H 1 1.352 0.002 . 1 . . . A 7 ARG HG3 . 19190 1 67 . 1 1 7 7 ARG HD2 H 1 3.043 0.000 . 1 . . . A 7 ARG HD2 . 19190 1 68 . 1 1 7 7 ARG HD3 H 1 3.043 0.000 . 1 . . . A 7 ARG HD3 . 19190 1 69 . 1 1 7 7 ARG HE H 1 7.055 0.000 . 1 . . . A 7 ARG HE . 19190 1 70 . 1 1 7 7 ARG CA C 13 56.710 0.000 . 1 . . . A 7 ARG CA . 19190 1 71 . 1 1 7 7 ARG CB C 13 30.320 0.000 . 1 . . . A 7 ARG CB . 19190 1 72 . 1 1 8 8 TRP H H 1 8.163 0.001 . 1 . . . A 8 TRP H . 19190 1 73 . 1 1 8 8 TRP HA H 1 4.726 0.000 . 1 . . . A 8 TRP HA . 19190 1 74 . 1 1 8 8 TRP HB2 H 1 3.266 0.002 . 2 . . . A 8 TRP HB2 . 19190 1 75 . 1 1 8 8 TRP HB3 H 1 3.447 0.000 . 2 . . . A 8 TRP HB3 . 19190 1 76 . 1 1 8 8 TRP HD1 H 1 7.329 0.000 . 1 . . . A 8 TRP HD1 . 19190 1 77 . 1 1 8 8 TRP HE1 H 1 10.132 0.001 . 1 . . . A 8 TRP HE1 . 19190 1 78 . 1 1 8 8 TRP HE3 H 1 7.543 0.001 . 1 . . . A 8 TRP HE3 . 19190 1 79 . 1 1 8 8 TRP HZ2 H 1 7.479 0.000 . 1 . . . A 8 TRP HZ2 . 19190 1 80 . 1 1 8 8 TRP HZ3 H 1 7.027 0.000 . 1 . . . A 8 TRP HZ3 . 19190 1 81 . 1 1 8 8 TRP HH2 H 1 7.197 0.000 . 1 . . . A 8 TRP HH2 . 19190 1 82 . 1 1 8 8 TRP CA C 13 57.350 0.000 . 1 . . . A 8 TRP CA . 19190 1 83 . 1 1 8 8 TRP CB C 13 30.110 0.000 . 1 . . . A 8 TRP CB . 19190 1 84 . 1 1 9 9 ORN CA C 13 55.320 0.000 . 1 . . . A 9 ORN CA . 19190 1 85 . 1 1 9 9 ORN CB C 13 32.430 0.000 . 1 . . . A 9 ORN CB . 19190 1 86 . 1 1 9 9 ORN HA H 1 4.892 0.000 . 1 . . . A 9 ORN HA . 19190 1 87 . 1 1 9 9 ORN HB2 H 1 1.698 0.000 . 2 . . . A 9 ORN HB2 . 19190 1 88 . 1 1 9 9 ORN HB3 H 1 1.808 0.001 . 2 . . . A 9 ORN HB3 . 19190 1 89 . 1 1 9 9 ORN HD2 H 1 2.559 0.000 . 1 . . . A 9 ORN HD2 . 19190 1 90 . 1 1 9 9 ORN HD3 H 1 2.702 0.000 . 1 . . . A 9 ORN HD3 . 19190 1 91 . 1 1 9 9 ORN HG2 H 1 1.582 0.008 . 1 . . . A 9 ORN HG2 . 19190 1 92 . 1 1 9 9 ORN HG3 H 1 1.608 0.010 . 1 . . . A 9 ORN HG3 . 19190 1 93 . 1 1 9 9 ORN H H 1 8.220 0.000 . 1 . . . A 9 ORN HN . 19190 1 94 . 1 1 10 10 DAB CA C 13 53.580 0.000 . 1 . . . A 10 DAB CA . 19190 1 95 . 1 1 10 10 DAB CB C 13 33.700 0.000 . 1 . . . A 10 DAB CB . 19190 1 96 . 1 1 10 10 DAB HA H 1 4.450 0.000 . 1 . . . A 10 DAB HA . 19190 1 97 . 1 1 10 10 DAB HB2 H 1 1.834 0.001 . 2 . . . A 10 DAB HB2 . 19190 1 98 . 1 1 10 10 DAB HB3 H 1 2.018 0.007 . 2 . . . A 10 DAB HB3 . 19190 1 99 . 1 1 10 10 DAB HG2 H 1 2.818 0.000 . 1 . . . A 10 DAB HG2 . 19190 1 100 . 1 1 10 10 DAB HG3 H 1 2.973 0.000 . 1 . . . A 10 DAB HG3 . 19190 1 101 . 1 1 10 10 DAB H H 1 8.468 0.000 . 1 . . . A 10 DAB HN . 19190 1 102 . 1 1 11 11 ALA H H 1 8.567 0.000 . 1 . . . A 11 ALA H . 19190 1 103 . 1 1 11 11 ALA HA H 1 3.978 0.000 . 1 . . . A 11 ALA HA . 19190 1 104 . 1 1 11 11 ALA HB1 H 1 0.891 0.002 . 1 . . . A 11 ALA HB1 . 19190 1 105 . 1 1 11 11 ALA HB2 H 1 0.891 0.002 . 1 . . . A 11 ALA HB2 . 19190 1 106 . 1 1 11 11 ALA HB3 H 1 0.891 0.002 . 1 . . . A 11 ALA HB3 . 19190 1 107 . 1 1 11 11 ALA CA C 13 52.700 0.000 . 1 . . . A 11 ALA CA . 19190 1 108 . 1 1 11 11 ALA CB C 13 19.340 0.000 . 1 . . . A 11 ALA CB . 19190 1 109 . 1 1 12 12 LYS H H 1 8.220 0.000 . 1 . . . A 12 LYS H . 19190 1 110 . 1 1 12 12 LYS HA H 1 4.607 0.000 . 1 . . . A 12 LYS HA . 19190 1 111 . 1 1 12 12 LYS HB2 H 1 1.476 0.002 . 2 . . . A 12 LYS HB2 . 19190 1 112 . 1 1 12 12 LYS HB3 H 1 1.698 0.002 . 2 . . . A 12 LYS HB3 . 19190 1 113 . 1 1 12 12 LYS HG2 H 1 1.252 0.000 . 1 . . . A 12 LYS HG2 . 19190 1 114 . 1 1 12 12 LYS HG3 H 1 1.350 0.001 . 1 . . . A 12 LYS HG3 . 19190 1 115 . 1 1 12 12 LYS HD2 H 1 1.626 0.000 . 1 . . . A 12 LYS HD2 . 19190 1 116 . 1 1 12 12 LYS HD3 H 1 1.626 0.000 . 1 . . . A 12 LYS HD3 . 19190 1 117 . 1 1 12 12 LYS CA C 13 53.630 0.000 . 1 . . . A 12 LYS CA . 19190 1 118 . 1 1 12 12 LYS CB C 13 33.420 0.000 . 1 . . . A 12 LYS CB . 19190 1 119 . 1 1 13 13 DPR CA C 13 61.740 0.000 . 1 . . . A 13 DPR CA . 19190 1 120 . 1 1 13 13 DPR CB C 13 30.670 0.000 . 1 . . . A 13 DPR CB . 19190 1 121 . 1 1 13 13 DPR HA H 1 4.688 0.002 . 1 . . . A 13 DPR HA . 19190 1 122 . 1 1 13 13 DPR HB2 H 1 1.849 0.000 . 2 . . . A 13 DPR HB2 . 19190 1 123 . 1 1 13 13 DPR HB3 H 1 2.252 0.001 . 2 . . . A 13 DPR HB3 . 19190 1 124 . 1 1 13 13 DPR HD2 H 1 3.389 0.000 . 1 . . . A 13 DPR HD2 . 19190 1 125 . 1 1 13 13 DPR HD3 H 1 3.683 0.001 . 1 . . . A 13 DPR HD3 . 19190 1 126 . 1 1 13 13 DPR HG2 H 1 1.948 0.000 . 1 . . . A 13 DPR HG2 . 19190 1 127 . 1 1 13 13 DPR HG3 H 1 2.039 0.000 . 1 . . . A 13 DPR HG3 . 19190 1 128 . 1 1 14 14 PRO HA H 1 4.437 0.000 . 1 . . . A 14 PRO HA . 19190 1 129 . 1 1 14 14 PRO HB2 H 1 2.026 0.000 . 2 . . . A 14 PRO HB2 . 19190 1 130 . 1 1 14 14 PRO HB3 H 1 2.130 0.000 . 2 . . . A 14 PRO HB3 . 19190 1 131 . 1 1 14 14 PRO HG2 H 1 1.900 0.000 . 1 . . . A 14 PRO HG2 . 19190 1 132 . 1 1 14 14 PRO HG3 H 1 2.026 0.000 . 1 . . . A 14 PRO HG3 . 19190 1 133 . 1 1 14 14 PRO HD2 H 1 3.662 0.003 . 1 . . . A 14 PRO HD2 . 19190 1 134 . 1 1 14 14 PRO HD3 H 1 3.916 0.000 . 1 . . . A 14 PRO HD3 . 19190 1 135 . 1 1 14 14 PRO CA C 13 63.830 0.000 . 1 . . . A 14 PRO CA . 19190 1 136 . 1 1 14 14 PRO CB C 13 32.270 0.000 . 1 . . . A 14 PRO CB . 19190 1 stop_ save_