################################### # 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 21059 _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 1H-1H NOESY' 1 $sample_1 isotropic 21059 1 2 '2D 1H-1H TOCSY' 1 $sample_1 isotropic 21059 1 3 '2D DQF-COSY' 1 $sample_1 isotropic 21059 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.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 2 2 TRP HA H 1 4.775 0.004 . 1 . . . . . 2 TRP HA . 21059 1 2 . 1 1 2 2 TRP HB2 H 1 3.292 0.003 . . . . . . . 2 TRP HB2 . 21059 1 3 . 1 1 2 2 TRP HB3 H 1 3.213 0.005 . . . . . . . 2 TRP HB3 . 21059 1 4 . 1 1 2 2 TRP HD1 H 1 7.362 0.002 . 1 . . . . . 2 TRP HD1 . 21059 1 5 . 1 1 2 2 TRP HE1 H 1 10.666 0.002 . 1 . . . . . 2 TRP HE1 . 21059 1 6 . 1 1 2 2 TRP HE3 H 1 7.427 0.004 . 1 . . . . . 2 TRP HE3 . 21059 1 7 . 1 1 2 2 TRP HH2 H 1 7.58 0.003 . 1 . . . . . 2 TRP HH2 . 21059 1 8 . 1 1 2 2 TRP HZ2 H 1 7.464 0.003 . 1 . . . . . 2 TRP HZ2 . 21059 1 9 . 1 1 2 2 TRP HZ3 H 1 6.922 0.030 . 1 . . . . . 2 TRP HZ3 . 21059 1 10 . 1 1 3 3 LYS H H 1 8.974 0.005 . 1 . . . . . 3 LYS H . 21059 1 11 . 1 1 3 3 LYS HA H 1 4.22 0.005 . 1 . . . . . 3 LYS HA . 21059 1 12 . 1 1 3 3 LYS HB2 H 1 1.859 0.005 . . . . . . . 3 LYS HB2 . 21059 1 13 . 1 1 3 3 LYS HB3 H 1 1.859 0.005 . . . . . . . 3 LYS HB3 . 21059 1 14 . 1 1 3 3 LYS HD2 H 1 1.729 0.004 . . . . . . . 3 LYS HD2 . 21059 1 15 . 1 1 3 3 LYS HD3 H 1 1.729 0.004 . . . . . . . 3 LYS HD3 . 21059 1 16 . 1 1 3 3 LYS HE2 H 1 2.996 0.000 . . . . . . . 3 LYS HE2 . 21059 1 17 . 1 1 3 3 LYS HE3 H 1 2.996 0.000 . . . . . . . 3 LYS HE3 . 21059 1 18 . 1 1 3 3 LYS HG2 H 1 1.443 0.000 . . . . . . . 3 LYS HG2 . 21059 1 19 . 1 1 3 3 LYS HG3 H 1 1.443 0.000 . . . . . . . 3 LYS HG3 . 21059 1 20 . 1 1 4 4 ILE H H 1 8.057 0.002 . 1 . . . . . 4 ILE H . 21059 1 21 . 1 1 4 4 ILE HA H 1 3.945 0.003 . 1 . . . . . 4 ILE HA . 21059 1 22 . 1 1 4 4 ILE HB H 1 1.744 0.003 . 1 . . . . . 4 ILE HB . 21059 1 23 . 1 1 4 4 ILE HD11 H 1 0.633 0.003 . 1 . . . . . 4 ILE MD . 21059 1 24 . 1 1 4 4 ILE HD12 H 1 0.633 0.003 . 1 . . . . . 4 ILE MD . 21059 1 25 . 1 1 4 4 ILE HD13 H 1 0.633 0.003 . 1 . . . . . 4 ILE MD . 21059 1 26 . 1 1 4 4 ILE HG12 H 1 1.28 0.004 . . . . . . . 4 ILE HG12 . 21059 1 27 . 1 1 4 4 ILE HG13 H 1 1.075 0.002 . . . . . . . 4 ILE HG13 . 21059 1 28 . 1 1 4 4 ILE HG21 H 1 0.796 0.005 . 1 . . . . . 4 ILE MG . 21059 1 29 . 1 1 4 4 ILE HG22 H 1 0.796 0.005 . 1 . . . . . 4 ILE MG . 21059 1 30 . 1 1 4 4 ILE HG23 H 1 0.796 0.005 . 1 . . . . . 4 ILE MG . 21059 1 31 . 1 1 5 5 PHE H H 1 7.671 0.003 . 1 . . . . . 5 PHE H . 21059 1 32 . 1 1 5 5 PHE HA H 1 4.403 0.002 . 1 . . . . . 5 PHE HA . 21059 1 33 . 1 1 5 5 PHE HB2 H 1 3.306 0.004 . . . . . . . 5 PHE HB2 . 21059 1 34 . 1 1 5 5 PHE HB3 H 1 3.144 0.004 . . . . . . . 5 PHE HB3 . 21059 1 35 . 1 1 5 5 PHE HD1 H 1 7.314 0.004 . . . . . . . 5 PHE HD1 . 21059 1 36 . 1 1 5 5 PHE HD2 H 1 7.314 0.004 . . . . . . . 5 PHE HD2 . 21059 1 37 . 1 1 5 5 PHE HE1 H 1 7.244 0.002 . . . . . . . 5 PHE HE1 . 21059 1 38 . 1 1 5 5 PHE HE2 H 1 7.244 0.002 . . . . . . . 5 PHE HE2 . 21059 1 39 . 1 1 5 5 PHE HZ H 1 7.123 0.006 . 1 . . . . . 5 PHE HZ . 21059 1 40 . 1 1 6 6 LYS H H 1 7.912 0.002 . 1 . . . . . 6 LYS H . 21059 1 41 . 1 1 6 6 LYS HA H 1 4.144 0.003 . 1 . . . . . 6 LYS HA . 21059 1 42 . 1 1 6 6 LYS HB2 H 1 1.922 0.001 . . . . . . . 6 LYS HB2 . 21059 1 43 . 1 1 6 6 LYS HB3 H 1 1.922 0.001 . . . . . . . 6 LYS HB3 . 21059 1 44 . 1 1 6 6 LYS HD2 H 1 1.736 0.001 . . . . . . . 6 LYS HD2 . 21059 1 45 . 1 1 6 6 LYS HD3 H 1 1.736 0.001 . . . . . . . 6 LYS HD3 . 21059 1 46 . 1 1 6 6 LYS HE2 H 1 2.945 0.000 . . . . . . . 6 LYS HE2 . 21059 1 47 . 1 1 6 6 LYS HE3 H 1 2.945 0.000 . . . . . . . 6 LYS HE3 . 21059 1 48 . 1 1 6 6 LYS HG2 H 1 1.558 0.000 . . . . . . . 6 LYS HG2 . 21059 1 49 . 1 1 6 6 LYS HG3 H 1 1.558 0.000 . . . . . . . 6 LYS HG3 . 21059 1 50 . 1 1 7 7 LYS H H 1 7.796 0.002 . 1 . . . . . 7 LYS H . 21059 1 51 . 1 1 7 7 LYS HA H 1 4.29 0.003 . 1 . . . . . 7 LYS HA . 21059 1 52 . 1 1 7 7 LYS HB2 H 1 1.821 0.003 . . . . . . . 7 LYS HB2 . 21059 1 53 . 1 1 7 7 LYS HB3 H 1 1.821 0.003 . . . . . . . 7 LYS HB3 . 21059 1 54 . 1 1 7 7 LYS HD2 H 1 1.661 0.001 . . . . . . . 7 LYS HD2 . 21059 1 55 . 1 1 7 7 LYS HD3 H 1 1.661 0.001 . . . . . . . 7 LYS HD3 . 21059 1 56 . 1 1 7 7 LYS HE2 H 1 2.933 0.000 . . . . . . . 7 LYS HE2 . 21059 1 57 . 1 1 7 7 LYS HE3 H 1 2.933 0.000 . . . . . . . 7 LYS HE3 . 21059 1 58 . 1 1 7 7 LYS HG2 H 1 1.51 0.000 . . . . . . . 7 LYS HG2 . 21059 1 59 . 1 1 7 7 LYS HG3 H 1 1.51 0.000 . . . . . . . 7 LYS HG3 . 21059 1 60 . 1 1 8 8 ILE H H 1 7.6 0.001 . 1 . . . . . 8 ILE H . 21059 1 61 . 1 1 8 8 ILE HA H 1 4.272 0.003 . 1 . . . . . 8 ILE HA . 21059 1 62 . 1 1 8 8 ILE HB H 1 2.031 0.004 . 1 . . . . . 8 ILE HB . 21059 1 63 . 1 1 8 8 ILE HD11 H 1 0.89 0.002 . 1 . . . . . 8 ILE MD . 21059 1 64 . 1 1 8 8 ILE HD12 H 1 0.89 0.002 . 1 . . . . . 8 ILE MD . 21059 1 65 . 1 1 8 8 ILE HD13 H 1 0.89 0.002 . 1 . . . . . 8 ILE MD . 21059 1 66 . 1 1 8 8 ILE HG12 H 1 1.818 0.001 . . . . . . . 8 ILE HG12 . 21059 1 67 . 1 1 8 8 ILE HG13 H 1 1.173 0.002 . . . . . . . 8 ILE HG13 . 21059 1 68 . 1 1 8 8 ILE HG21 H 1 0.972 0.001 . 1 . . . . . 8 ILE MG . 21059 1 69 . 1 1 8 8 ILE HG22 H 1 0.972 0.001 . 1 . . . . . 8 ILE MG . 21059 1 70 . 1 1 8 8 ILE HG23 H 1 0.972 0.001 . 1 . . . . . 8 ILE MG . 21059 1 71 . 1 1 9 9 UVR HA2 H 1 3.775 0.007 . 1 . . . . . 9 X HA2 . 21059 1 72 . 1 1 9 9 UVR HA3 H 1 3.775 0.007 . 1 . . . . . 9 X HA3 . 21059 1 73 . 1 1 9 9 UVR HB2 H 1 1.815 0.001 . . . . . . . 9 X HB2 . 21059 1 74 . 1 1 9 9 UVR HB3 H 1 1.815 0.001 . . . . . . . 9 X HB3 . 21059 1 75 . 1 1 9 9 UVR HG2 H 1 1.527 0.001 . . . . . . . 9 X HG2 . 21059 1 76 . 1 1 9 9 UVR HG3 H 1 1.527 0.001 . . . . . . . 9 X HG3 . 21059 1 77 . 1 1 9 9 UVR HD2 H 1 1.681 0.002 . . . . . . . 9 X HD2 . 21059 1 78 . 1 1 9 9 UVR HD3 H 1 1.681 0.002 . . . . . . . 9 X HD3 . 21059 1 79 . 1 1 9 9 UVR HE2 H 1 2.965 0.000 . . . . . . . 9 X HE2 . 21059 1 80 . 1 1 9 9 UVR HE3 H 1 2.965 0.000 . . . . . . . 9 X HE3 . 21059 1 81 . 1 1 10 10 LYS H H 1 7.601 0.002 . 1 . . . . . 10 LYS H . 21059 1 82 . 1 1 10 10 LYS HA H 1 4.147 0.001 . 1 . . . . . 10 LYS HA . 21059 1 83 . 1 1 10 10 LYS HB2 H 1 1.819 0.003 . . . . . . . 10 LYS HB2 . 21059 1 84 . 1 1 10 10 LYS HB3 H 1 1.819 0.003 . . . . . . . 10 LYS HB3 . 21059 1 85 . 1 1 10 10 LYS HD2 H 1 1.518 0.000 . . . . . . . 10 LYS HD2 . 21059 1 86 . 1 1 10 10 LYS HD3 H 1 1.518 0.000 . . . . . . . 10 LYS HD3 . 21059 1 87 . 1 1 10 10 LYS HE2 H 1 2.941 0.000 . . . . . . . 10 LYS HE2 . 21059 1 88 . 1 1 10 10 LYS HE3 H 1 2.941 0.000 . . . . . . . 10 LYS HE3 . 21059 1 89 . 1 1 10 10 LYS HG2 H 1 1.46 0.003 . . . . . . . 10 LYS HG2 . 21059 1 90 . 1 1 10 10 LYS HG3 H 1 1.46 0.003 . . . . . . . 10 LYS HG3 . 21059 1 91 . 1 1 11 11 PHE H H 1 8.206 0.002 . 1 . . . . . 11 PHE H . 21059 1 92 . 1 1 11 11 PHE HA H 1 4.508 0.001 . 1 . . . . . 11 PHE HA . 21059 1 93 . 1 1 11 11 PHE HB2 H 1 3.151 0.003 . . . . . . . 11 PHE HB2 . 21059 1 94 . 1 1 11 11 PHE HB3 H 1 3.151 0.003 . . . . . . . 11 PHE HB3 . 21059 1 95 . 1 1 11 11 PHE HD1 H 1 7.216 0.002 . . . . . . . 11 PHE HD1 . 21059 1 96 . 1 1 11 11 PHE HD2 H 1 7.216 0.002 . . . . . . . 11 PHE HD2 . 21059 1 97 . 1 1 11 11 PHE HE1 H 1 7.172 0.003 . . . . . . . 11 PHE HE1 . 21059 1 98 . 1 1 11 11 PHE HE2 H 1 7.172 0.003 . . . . . . . 11 PHE HE2 . 21059 1 99 . 1 1 12 12 LEU H H 1 8.202 0.001 . 1 . . . . . 12 LEU H . 21059 1 100 . 1 1 12 12 LEU HA H 1 4.044 0.003 . 1 . . . . . 12 LEU HA . 21059 1 101 . 1 1 12 12 LEU HB2 H 1 1.676 0.009 . . . . . . . 12 LEU HB2 . 21059 1 102 . 1 1 12 12 LEU HB3 H 1 1.676 0.009 . . . . . . . 12 LEU HB3 . 21059 1 103 . 1 1 12 12 LEU HD11 H 1 0.878 0.006 . . . . . . . 12 LEU MD1 . 21059 1 104 . 1 1 12 12 LEU HD12 H 1 0.878 0.006 . . . . . . . 12 LEU MD1 . 21059 1 105 . 1 1 12 12 LEU HD13 H 1 0.878 0.006 . . . . . . . 12 LEU MD1 . 21059 1 106 . 1 1 12 12 LEU HD21 H 1 0.848 0.004 . . . . . . . 12 LEU MD2 . 21059 1 107 . 1 1 12 12 LEU HD22 H 1 0.848 0.004 . . . . . . . 12 LEU MD2 . 21059 1 108 . 1 1 12 12 LEU HD23 H 1 0.848 0.004 . . . . . . . 12 LEU MD2 . 21059 1 109 . 1 1 12 12 LEU HG H 1 1.502 0.002 . 1 . . . . . 12 LEU HG . 21059 1 110 . 1 1 13 13 HIS H H 1 8.108 0.004 . 1 . . . . . 13 HIS H . 21059 1 111 . 1 1 13 13 HIS HA H 1 4.402 0.002 . 1 . . . . . 13 HIS HA . 21059 1 112 . 1 1 13 13 HIS HB2 H 1 3.244 0.001 . . . . . . . 13 HIS HB2 . 21059 1 113 . 1 1 13 13 HIS HB3 H 1 3.188 0.001 . . . . . . . 13 HIS HB3 . 21059 1 114 . 1 1 13 13 HIS HD2 H 1 7.13 0.002 . 1 . . . . . 13 HIS HD2 . 21059 1 115 . 1 1 14 14 SER H H 1 8.006 0.002 . 1 . . . . . 14 SER H . 21059 1 116 . 1 1 14 14 SER HA H 1 4.298 0.002 . 1 . . . . . 14 SER HA . 21059 1 117 . 1 1 14 14 SER HB2 H 1 3.931 0.002 . . . . . . . 14 SER HB2 . 21059 1 118 . 1 1 14 14 SER HB3 H 1 3.869 0.001 . . . . . . . 14 SER HB3 . 21059 1 119 . 1 1 15 15 ALA H H 1 8.162 0.005 . 1 . . . . . 15 ALA H . 21059 1 120 . 1 1 15 15 ALA HA H 1 4.116 0.001 . 1 . . . . . 15 ALA HA . 21059 1 121 . 1 1 15 15 ALA HB1 H 1 1.341 0.003 . 1 . . . . . 15 ALA MB . 21059 1 122 . 1 1 15 15 ALA HB2 H 1 1.341 0.003 . 1 . . . . . 15 ALA MB . 21059 1 123 . 1 1 15 15 ALA HB3 H 1 1.341 0.003 . 1 . . . . . 15 ALA MB . 21059 1 124 . 1 1 16 16 LYS H H 1 7.879 0.002 . 1 . . . . . 16 LYS H . 21059 1 125 . 1 1 16 16 LYS HA H 1 4.052 0.002 . 1 . . . . . 16 LYS HA . 21059 1 126 . 1 1 16 16 LYS HB2 H 1 1.792 0.000 . . . . . . . 16 LYS HB2 . 21059 1 127 . 1 1 16 16 LYS HB3 H 1 1.792 0.000 . . . . . . . 16 LYS HB3 . 21059 1 128 . 1 1 16 16 LYS HD2 H 1 1.464 0.000 . . . . . . . 16 LYS HD2 . 21059 1 129 . 1 1 16 16 LYS HD3 H 1 1.464 0.000 . . . . . . . 16 LYS HD3 . 21059 1 130 . 1 1 16 16 LYS HE2 H 1 2.867 0.003 . . . . . . . 16 LYS HE2 . 21059 1 131 . 1 1 16 16 LYS HE3 H 1 2.867 0.003 . . . . . . . 16 LYS HE3 . 21059 1 132 . 1 1 16 16 LYS HG2 H 1 1.657 0.002 . . . . . . . 16 LYS HG2 . 21059 1 133 . 1 1 16 16 LYS HG3 H 1 1.657 0.002 . . . . . . . 16 LYS HG3 . 21059 1 134 . 1 1 17 17 LYS H H 1 7.766 0.001 . 1 . . . . . 17 LYS H . 21059 1 135 . 1 1 17 17 LYS HA H 1 4.113 0.002 . 1 . . . . . 17 LYS HA . 21059 1 136 . 1 1 17 17 LYS HB2 H 1 1.655 0.002 . . . . . . . 17 LYS HB2 . 21059 1 137 . 1 1 17 17 LYS HB3 H 1 1.655 0.002 . . . . . . . 17 LYS HB3 . 21059 1 138 . 1 1 17 17 LYS HD2 H 1 1.224 0.008 . . . . . . . 17 LYS HD2 . 21059 1 139 . 1 1 17 17 LYS HD3 H 1 1.224 0.008 . . . . . . . 17 LYS HD3 . 21059 1 140 . 1 1 17 17 LYS HE2 H 1 2.937 0.000 . . . . . . . 17 LYS HE2 . 21059 1 141 . 1 1 17 17 LYS HE3 H 1 2.937 0.000 . . . . . . . 17 LYS HE3 . 21059 1 142 . 1 1 17 17 LYS HG2 H 1 1.343 0.005 . . . . . . . 17 LYS HG2 . 21059 1 143 . 1 1 17 17 LYS HG3 H 1 1.343 0.005 . . . . . . . 17 LYS HG3 . 21059 1 144 . 1 1 18 18 PHE H H 1 7.868 0.002 . 1 . . . . . 18 PHE H . 21059 1 145 . 1 1 18 18 PHE HA H 1 4.457 0.001 . 1 . . . . . 18 PHE HA . 21059 1 146 . 1 1 18 18 PHE HB2 H 1 3.204 0.003 . . . . . . . 18 PHE HB2 . 21059 1 147 . 1 1 18 18 PHE HB3 H 1 3.01 0.003 . . . . . . . 18 PHE HB3 . 21059 1 148 . 1 1 18 18 PHE HD1 H 1 7.295 0.005 . . . . . . . 18 PHE HD1 . 21059 1 149 . 1 1 18 18 PHE HD2 H 1 7.295 0.005 . . . . . . . 18 PHE HD2 . 21059 1 150 . 1 1 18 18 PHE HE1 H 1 7.045 0.001 . . . . . . . 18 PHE HE1 . 21059 1 151 . 1 1 18 18 PHE HE2 H 1 7.045 0.001 . . . . . . . 18 PHE HE2 . 21059 1 stop_ save_