################################### # 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 34091 _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 'NOESY STRUCTURE a DETERMINATION.' . . . 34091 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 TRP HA H 1 4.142 . . 1 . . . A 1 TRP HA . 34091 1 2 . 1 1 1 1 TRP HB2 H 1 3.231 . . 2 . . . A 1 TRP HB2 . 34091 1 3 . 1 1 1 1 TRP HB3 H 1 3.162 . . 2 . . . A 1 TRP HB3 . 34091 1 4 . 1 1 1 1 TRP HD1 H 1 7.109 . . 1 . . . A 1 TRP HD1 . 34091 1 5 . 1 1 1 1 TRP HE3 H 1 7.421 . . 1 . . . A 1 TRP HE3 . 34091 1 6 . 1 1 1 1 TRP HZ2 H 1 7.324 . . 1 . . . A 1 TRP HZ2 . 34091 1 7 . 1 1 1 1 TRP HZ3 H 1 6.942 . . 1 . . . A 1 TRP HZ3 . 34091 1 8 . 1 1 1 1 TRP HH2 H 1 7.054 . . 1 . . . A 1 TRP HH2 . 34091 1 9 . 1 1 1 1 TRP CA C 13 56.100 . . 1 . . . A 1 TRP CA . 34091 1 10 . 1 1 1 1 TRP CB C 13 29.468 . . 1 . . . A 1 TRP CB . 34091 1 11 . 1 1 1 1 TRP CD1 C 13 127.955 . . 1 . . . A 1 TRP CD1 . 34091 1 12 . 1 1 1 1 TRP CE3 C 13 120.687 . . 1 . . . A 1 TRP CE3 . 34091 1 13 . 1 1 1 1 TRP CZ2 C 13 114.612 . . 1 . . . A 1 TRP CZ2 . 34091 1 14 . 1 1 1 1 TRP CZ3 C 13 122.081 . . 1 . . . A 1 TRP CZ3 . 34091 1 15 . 1 1 1 1 TRP CH2 C 13 124.751 . . 1 . . . A 1 TRP CH2 . 34091 1 16 . 1 1 2 2 TYR H H 1 8.204 . . 1 . . . A 2 TYR H . 34091 1 17 . 1 1 2 2 TYR HA H 1 4.353 . . 1 . . . A 2 TYR HA . 34091 1 18 . 1 1 2 2 TYR HB2 H 1 2.772 . . 2 . . . A 2 TYR HB2 . 34091 1 19 . 1 1 2 2 TYR HB3 H 1 2.704 . . 2 . . . A 2 TYR HB3 . 34091 1 20 . 1 1 2 2 TYR HD1 H 1 6.846 . . 1 . . . A 2 TYR HD1 . 34091 1 21 . 1 1 2 2 TYR HD2 H 1 6.846 . . 1 . . . A 2 TYR HD2 . 34091 1 22 . 1 1 2 2 TYR HE1 H 1 6.611 . . 1 . . . A 2 TYR HE1 . 34091 1 23 . 1 1 2 2 TYR HE2 H 1 6.611 . . 1 . . . A 2 TYR HE2 . 34091 1 24 . 1 1 2 2 TYR CA C 13 58.182 . . 1 . . . A 2 TYR CA . 34091 1 25 . 1 1 2 2 TYR CB C 13 38.856 . . 1 . . . A 2 TYR CB . 34091 1 26 . 1 1 2 2 TYR CD1 C 13 132.922 . . 1 . . . A 2 TYR CD1 . 34091 1 27 . 1 1 2 2 TYR CE1 C 13 118.071 . . 1 . . . A 2 TYR CE1 . 34091 1 28 . 1 1 3 3 HIS H H 1 8.188 . . 1 . . . A 3 HIS H . 34091 1 29 . 1 1 3 3 HIS HA H 1 4.407 . . 1 . . . A 3 HIS HA . 34091 1 30 . 1 1 3 3 HIS HB2 H 1 3.011 . . 2 . . . A 3 HIS HB2 . 34091 1 31 . 1 1 3 3 HIS HB3 H 1 2.905 . . 2 . . . A 3 HIS HB3 . 34091 1 32 . 1 1 3 3 HIS HD2 H 1 8.302 . . 1 . . . A 3 HIS HD2 . 34091 1 33 . 1 1 3 3 HIS HE1 H 1 7.023 . . 1 . . . A 3 HIS HE1 . 34091 1 34 . 1 1 3 3 HIS CA C 13 55.071 . . 1 . . . A 3 HIS CA . 34091 1 35 . 1 1 3 3 HIS CB C 13 28.784 . . 1 . . . A 3 HIS CB . 34091 1 36 . 1 1 3 3 HIS CD2 C 13 136.015 . . 1 . . . A 3 HIS CD2 . 34091 1 37 . 1 1 3 3 HIS CE1 C 13 119.851 . . 1 . . . A 3 HIS CE1 . 34091 1 38 . 1 1 4 4 ARG H H 1 8.125 . . 1 . . . A 4 ARG H . 34091 1 39 . 1 1 4 4 ARG HA H 1 4.057 . . 1 . . . A 4 ARG HA . 34091 1 40 . 1 1 4 4 ARG HB2 H 1 1.672 . . 2 . . . A 4 ARG HB2 . 34091 1 41 . 1 1 4 4 ARG HB3 H 1 1.611 . . 2 . . . A 4 ARG HB3 . 34091 1 42 . 1 1 4 4 ARG HG2 H 1 1.476 . . 2 . . . A 4 ARG HG2 . 34091 1 43 . 1 1 4 4 ARG HG3 H 1 1.451 . . 2 . . . A 4 ARG HG3 . 34091 1 44 . 1 1 4 4 ARG HD2 H 1 3.024 . . 2 . . . A 4 ARG HD2 . 34091 1 45 . 1 1 4 4 ARG HD3 H 1 3.024 . . 2 . . . A 4 ARG HD3 . 34091 1 46 . 1 1 4 4 ARG CA C 13 56.837 . . 1 . . . A 4 ARG CA . 34091 1 47 . 1 1 4 4 ARG CB C 13 30.817 . . 1 . . . A 4 ARG CB . 34091 1 48 . 1 1 4 4 ARG CG C 13 27.227 . . 1 . . . A 4 ARG CG . 34091 1 49 . 1 1 4 4 ARG CD C 13 43.277 . . 1 . . . A 4 ARG CD . 34091 1 50 . 1 1 5 5 LEU H H 1 8.113 . . 1 . . . A 5 LEU H . 34091 1 51 . 1 1 5 5 LEU HA H 1 4.213 . . 1 . . . A 5 LEU HA . 34091 1 52 . 1 1 5 5 LEU HB2 H 1 1.511 . . 2 . . . A 5 LEU HB2 . 34091 1 53 . 1 1 5 5 LEU HB3 H 1 1.429 . . 2 . . . A 5 LEU HB3 . 34091 1 54 . 1 1 5 5 LEU HG H 1 1.462 . . 1 . . . A 5 LEU HG . 34091 1 55 . 1 1 5 5 LEU HD11 H 1 0.754 . . 2 . . . A 5 LEU HD11 . 34091 1 56 . 1 1 5 5 LEU HD12 H 1 0.754 . . 2 . . . A 5 LEU HD12 . 34091 1 57 . 1 1 5 5 LEU HD13 H 1 0.754 . . 2 . . . A 5 LEU HD13 . 34091 1 58 . 1 1 5 5 LEU HD21 H 1 0.695 . . 2 . . . A 5 LEU HD21 . 34091 1 59 . 1 1 5 5 LEU HD22 H 1 0.695 . . 2 . . . A 5 LEU HD22 . 34091 1 60 . 1 1 5 5 LEU HD23 H 1 0.695 . . 2 . . . A 5 LEU HD23 . 34091 1 61 . 1 1 5 5 LEU CA C 13 55.454 . . 1 . . . A 5 LEU CA . 34091 1 62 . 1 1 5 5 LEU CB C 13 42.148 . . 1 . . . A 5 LEU CB . 34091 1 63 . 1 1 5 5 LEU CG C 13 26.912 . . 1 . . . A 5 LEU CG . 34091 1 64 . 1 1 5 5 LEU CD1 C 13 24.517 . . 1 . . . A 5 LEU CD1 . 34091 1 65 . 1 1 5 5 LEU CD2 C 13 23.227 . . 1 . . . A 5 LEU CD2 . 34091 1 66 . 1 1 6 6 SER H H 1 7.967 . . 1 . . . A 6 SER H . 34091 1 67 . 1 1 6 6 SER HA H 1 4.211 . . 1 . . . A 6 SER HA . 34091 1 68 . 1 1 6 6 SER HB2 H 1 3.721 . . 2 . . . A 6 SER HB2 . 34091 1 69 . 1 1 6 6 SER HB3 H 1 3.667 . . 2 . . . A 6 SER HB3 . 34091 1 70 . 1 1 6 6 SER CA C 13 58.790 . . 1 . . . A 6 SER CA . 34091 1 71 . 1 1 6 6 SER CB C 13 63.740 . . 1 . . . A 6 SER CB . 34091 1 72 . 1 1 7 7 HIS H H 1 8.294 . . 1 . . . A 7 HIS H . 34091 1 73 . 1 1 7 7 HIS HA H 1 4.521 . . 1 . . . A 7 HIS HA . 34091 1 74 . 1 1 7 7 HIS HB2 H 1 3.184 . . 2 . . . A 7 HIS HB2 . 34091 1 75 . 1 1 7 7 HIS HB3 H 1 3.034 . . 2 . . . A 7 HIS HB3 . 34091 1 76 . 1 1 7 7 HIS HD2 H 1 8.438 . . 1 . . . A 7 HIS HD2 . 34091 1 77 . 1 1 7 7 HIS HE1 H 1 7.144 . . 1 . . . A 7 HIS HE1 . 34091 1 78 . 1 1 7 7 HIS CA C 13 55.868 . . 1 . . . A 7 HIS CA . 34091 1 79 . 1 1 7 7 HIS CB C 13 28.601 . . 1 . . . A 7 HIS CB . 34091 1 80 . 1 1 7 7 HIS CD2 C 13 136.120 . . 1 . . . A 7 HIS CD2 . 34091 1 81 . 1 1 7 7 HIS CE1 C 13 119.916 . . 1 . . . A 7 HIS CE1 . 34091 1 82 . 1 1 8 8 LEU H H 1 7.964 . . 1 . . . A 8 LEU H . 34091 1 83 . 1 1 8 8 LEU HA H 1 4.081 . . 1 . . . A 8 LEU HA . 34091 1 84 . 1 1 8 8 LEU HB2 H 1 1.458 . . 2 . . . A 8 LEU HB2 . 34091 1 85 . 1 1 8 8 LEU HB3 H 1 1.383 . . 2 . . . A 8 LEU HB3 . 34091 1 86 . 1 1 8 8 LEU HG H 1 1.365 . . 1 . . . A 8 LEU HG . 34091 1 87 . 1 1 8 8 LEU HD11 H 1 0.748 . . 2 . . . A 8 LEU HD11 . 34091 1 88 . 1 1 8 8 LEU HD12 H 1 0.748 . . 2 . . . A 8 LEU HD12 . 34091 1 89 . 1 1 8 8 LEU HD13 H 1 0.748 . . 2 . . . A 8 LEU HD13 . 34091 1 90 . 1 1 8 8 LEU HD21 H 1 0.700 . . 2 . . . A 8 LEU HD21 . 34091 1 91 . 1 1 8 8 LEU HD22 H 1 0.700 . . 2 . . . A 8 LEU HD22 . 34091 1 92 . 1 1 8 8 LEU HD23 H 1 0.700 . . 2 . . . A 8 LEU HD23 . 34091 1 93 . 1 1 8 8 LEU CA C 13 56.133 . . 1 . . . A 8 LEU CA . 34091 1 94 . 1 1 8 8 LEU CB C 13 42.209 . . 1 . . . A 8 LEU CB . 34091 1 95 . 1 1 8 8 LEU CG C 13 26.899 . . 1 . . . A 8 LEU CG . 34091 1 96 . 1 1 8 8 LEU CD1 C 13 24.275 . . 1 . . . A 8 LEU CD1 . 34091 1 97 . 1 1 8 8 LEU CD2 C 13 22.912 . . 1 . . . A 8 LEU CD2 . 34091 1 98 . 1 1 9 9 HIS H H 1 8.314 . . 1 . . . A 9 HIS H . 34091 1 99 . 1 1 9 9 HIS HA H 1 4.481 . . 1 . . . A 9 HIS HA . 34091 1 100 . 1 1 9 9 HIS HB2 H 1 3.160 . . 2 . . . A 9 HIS HB2 . 34091 1 101 . 1 1 9 9 HIS HB3 H 1 3.060 . . 2 . . . A 9 HIS HB3 . 34091 1 102 . 1 1 9 9 HIS HD2 H 1 8.432 . . 1 . . . A 9 HIS HD2 . 34091 1 103 . 1 1 9 9 HIS HE1 H 1 7.143 . . 1 . . . A 9 HIS HE1 . 34091 1 104 . 1 1 9 9 HIS CA C 13 55.935 . . 1 . . . A 9 HIS CA . 34091 1 105 . 1 1 9 9 HIS CB C 13 28.649 . . 1 . . . A 9 HIS CB . 34091 1 106 . 1 1 9 9 HIS CD2 C 13 136.129 . . 1 . . . A 9 HIS CD2 . 34091 1 107 . 1 1 9 9 HIS CE1 C 13 119.941 . . 1 . . . A 9 HIS CE1 . 34091 1 108 . 1 1 10 10 SER H H 1 8.025 . . 1 . . . A 10 SER H . 34091 1 109 . 1 1 10 10 SER HA H 1 4.279 . . 1 . . . A 10 SER HA . 34091 1 110 . 1 1 10 10 SER HB2 H 1 3.800 . . 2 . . . A 10 SER HB2 . 34091 1 111 . 1 1 10 10 SER HB3 H 1 3.710 . . 2 . . . A 10 SER HB3 . 34091 1 112 . 1 1 10 10 SER CA C 13 58.846 . . 1 . . . A 10 SER CA . 34091 1 113 . 1 1 10 10 SER CB C 13 63.840 . . 1 . . . A 10 SER CB . 34091 1 114 . 1 1 11 11 ARG H H 1 8.180 . . 1 . . . A 11 ARG H . 34091 1 115 . 1 1 11 11 ARG HA H 1 4.167 . . 1 . . . A 11 ARG HA . 34091 1 116 . 1 1 11 11 ARG HB2 H 1 1.768 . . 2 . . . A 11 ARG HB2 . 34091 1 117 . 1 1 11 11 ARG HB3 H 1 1.677 . . 2 . . . A 11 ARG HB3 . 34091 1 118 . 1 1 11 11 ARG HG2 H 1 1.522 . . 2 . . . A 11 ARG HG2 . 34091 1 119 . 1 1 11 11 ARG HG3 H 1 1.498 . . 2 . . . A 11 ARG HG3 . 34091 1 120 . 1 1 11 11 ARG HD2 H 1 3.050 . . 2 . . . A 11 ARG HD2 . 34091 1 121 . 1 1 11 11 ARG HD3 H 1 3.050 . . 2 . . . A 11 ARG HD3 . 34091 1 122 . 1 1 11 11 ARG CA C 13 56.858 . . 1 . . . A 11 ARG CA . 34091 1 123 . 1 1 11 11 ARG CB C 13 30.372 . . 1 . . . A 11 ARG CB . 34091 1 124 . 1 1 11 11 ARG CG C 13 27.062 . . 1 . . . A 11 ARG CG . 34091 1 125 . 1 1 11 11 ARG CD C 13 43.160 . . 1 . . . A 11 ARG CD . 34091 1 126 . 1 1 12 12 LEU H H 1 8.116 . . 1 . . . A 12 LEU H . 34091 1 127 . 1 1 12 12 LEU HA H 1 4.195 . . 1 . . . A 12 LEU HA . 34091 1 128 . 1 1 12 12 LEU HB2 H 1 1.492 . . 2 . . . A 12 LEU HB2 . 34091 1 129 . 1 1 12 12 LEU HB3 H 1 1.406 . . 2 . . . A 12 LEU HB3 . 34091 1 130 . 1 1 12 12 LEU HG H 1 1.430 . . 1 . . . A 12 LEU HG . 34091 1 131 . 1 1 12 12 LEU HD11 H 1 0.752 . . 2 . . . A 12 LEU HD11 . 34091 1 132 . 1 1 12 12 LEU HD12 H 1 0.752 . . 2 . . . A 12 LEU HD12 . 34091 1 133 . 1 1 12 12 LEU HD13 H 1 0.752 . . 2 . . . A 12 LEU HD13 . 34091 1 134 . 1 1 12 12 LEU HD21 H 1 0.692 . . 2 . . . A 12 LEU HD21 . 34091 1 135 . 1 1 12 12 LEU HD22 H 1 0.692 . . 2 . . . A 12 LEU HD22 . 34091 1 136 . 1 1 12 12 LEU HD23 H 1 0.692 . . 2 . . . A 12 LEU HD23 . 34091 1 137 . 1 1 12 12 LEU CA C 13 55.507 . . 1 . . . A 12 LEU CA . 34091 1 138 . 1 1 12 12 LEU CB C 13 42.158 . . 1 . . . A 12 LEU CB . 34091 1 139 . 1 1 12 12 LEU CG C 13 26.920 . . 1 . . . A 12 LEU CG . 34091 1 140 . 1 1 12 12 LEU CD1 C 13 24.488 . . 1 . . . A 12 LEU CD1 . 34091 1 141 . 1 1 12 12 LEU CD2 C 13 23.220 . . 1 . . . A 12 LEU CD2 . 34091 1 142 . 1 1 13 13 GLN H H 1 7.968 . . 1 . . . A 13 GLN H . 34091 1 143 . 1 1 13 13 GLN HA H 1 4.123 . . 1 . . . A 13 GLN HA . 34091 1 144 . 1 1 13 13 GLN HB2 H 1 1.959 . . 2 . . . A 13 GLN HB2 . 34091 1 145 . 1 1 13 13 GLN HB3 H 1 1.859 . . 2 . . . A 13 GLN HB3 . 34091 1 146 . 1 1 13 13 GLN HG2 H 1 2.192 . . 2 . . . A 13 GLN HG2 . 34091 1 147 . 1 1 13 13 GLN HG3 H 1 2.192 . . 2 . . . A 13 GLN HG3 . 34091 1 148 . 1 1 13 13 GLN CA C 13 56.012 . . 1 . . . A 13 GLN CA . 34091 1 149 . 1 1 13 13 GLN CB C 13 29.242 . . 1 . . . A 13 GLN CB . 34091 1 150 . 1 1 13 13 GLN CG C 13 33.795 . . 1 . . . A 13 GLN CG . 34091 1 151 . 1 1 14 14 ASP H H 1 8.004 . . 1 . . . A 14 ASP H . 34091 1 152 . 1 1 14 14 ASP HA H 1 4.537 . . 1 . . . A 14 ASP HA . 34091 1 153 . 1 1 14 14 ASP HB2 H 1 2.760 . . 2 . . . A 14 ASP HB2 . 34091 1 154 . 1 1 14 14 ASP HB3 H 1 2.714 . . 2 . . . A 14 ASP HB3 . 34091 1 155 . 1 1 14 14 ASP CA C 13 52.785 . . 1 . . . A 14 ASP CA . 34091 1 156 . 1 1 14 14 ASP CB C 13 38.332 . . 1 . . . A 14 ASP CB . 34091 1 157 . 1 1 15 15 NH2 HN1 H 1 7.220 . . 2 . . . A 15 NH2 HN1 . 34091 1 158 . 1 1 15 15 NH2 HN2 H 1 6.928 . . 2 . . . A 15 NH2 HN2 . 34091 1 stop_ save_