################################### # 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 20093 _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' . . . 20093 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 H H 1 8.312 0.013 . 1 . . . . 1 THR H . 20093 1 2 . 1 1 1 1 THR HA H 1 4.189 0.013 . 1 . . . . 1 THR HA . 20093 1 3 . 1 1 1 1 THR HB H 1 4.281 0.013 . 1 . . . . 1 THR HB . 20093 1 4 . 1 1 1 1 THR HG21 H 1 1.274 0.013 . 1 . . . . 1 THR MG . 20093 1 5 . 1 1 1 1 THR HG22 H 1 1.274 0.013 . 1 . . . . 1 THR MG . 20093 1 6 . 1 1 1 1 THR HG23 H 1 1.274 0.013 . 1 . . . . 1 THR MG . 20093 1 7 . 1 1 2 2 ARG H H 1 8.686 0.013 . 1 . . . . 2 ARG H . 20093 1 8 . 1 1 2 2 ARG HA H 1 4.247 0.013 . 1 . . . . 2 ARG HA . 20093 1 9 . 1 1 2 2 ARG HB2 H 1 1.882 0.013 . 2 . . . . 2 ARG HB2 . 20093 1 10 . 1 1 2 2 ARG HB3 H 1 1.882 0.013 . 2 . . . . 2 ARG HB3 . 20093 1 11 . 1 1 2 2 ARG HD2 H 1 3.219 0.013 . 2 . . . . 2 ARG HD2 . 20093 1 12 . 1 1 2 2 ARG HD3 H 1 3.219 0.013 . 2 . . . . 2 ARG HD3 . 20093 1 13 . 1 1 2 2 ARG HE H 1 7.382 0.013 . 1 . . . . 2 ARG HE . 20093 1 14 . 1 1 2 2 ARG HG2 H 1 1.647 0.013 . 2 . . . . 2 ARG HG2 . 20093 1 15 . 1 1 2 2 ARG HG3 H 1 1.647 0.013 . 2 . . . . 2 ARG HG3 . 20093 1 16 . 1 1 3 3 GLN H H 1 8.468 0.013 . 1 . . . . 3 GLN H . 20093 1 17 . 1 1 3 3 GLN HA H 1 4.052 0.013 . 1 . . . . 3 GLN HA . 20093 1 18 . 1 1 3 3 GLN HB2 H 1 2.060 0.013 . 2 . . . . 3 GLN HB2 . 20093 1 19 . 1 1 3 3 GLN HB3 H 1 2.060 0.013 . 2 . . . . 3 GLN HB3 . 20093 1 20 . 1 1 3 3 GLN HE21 H 1 7.553 0.013 . 2 . . . . 3 GLN HE21 . 20093 1 21 . 1 1 3 3 GLN HE22 H 1 6.940 0.013 . 2 . . . . 3 GLN HE22 . 20093 1 22 . 1 1 3 3 GLN HG2 H 1 2.399 0.013 . 2 . . . . 3 GLN HG2 . 20093 1 23 . 1 1 3 3 GLN HG3 H 1 2.399 0.013 . 2 . . . . 3 GLN HG3 . 20093 1 24 . 1 1 4 4 ALA H H 1 8.167 0.013 . 1 . . . . 4 ALA H . 20093 1 25 . 1 1 4 4 ALA HA H 1 4.189 0.013 . 1 . . . . 4 ALA HA . 20093 1 26 . 1 1 4 4 ALA HB1 H 1 1.469 0.013 . 1 . . . . 4 ALA MB . 20093 1 27 . 1 1 4 4 ALA HB2 H 1 1.469 0.013 . 1 . . . . 4 ALA MB . 20093 1 28 . 1 1 4 4 ALA HB3 H 1 1.469 0.013 . 1 . . . . 4 ALA MB . 20093 1 29 . 1 1 5 5 LYS H H 1 7.952 0.013 . 1 . . . . 5 LYS H . 20093 1 30 . 1 1 5 5 LYS HA H 1 4.109 0.013 . 1 . . . . 5 LYS HA . 20093 1 31 . 1 1 5 5 LYS HB2 H 1 1.934 0.013 . 2 . . . . 5 LYS HB2 . 20093 1 32 . 1 1 5 5 LYS HB3 H 1 1.934 0.013 . 2 . . . . 5 LYS HB3 . 20093 1 33 . 1 1 5 5 LYS HD2 H 1 1.527 0.013 . 2 . . . . 5 LYS HD2 . 20093 1 34 . 1 1 5 5 LYS HD3 H 1 1.429 0.013 . 2 . . . . 5 LYS HD3 . 20093 1 35 . 1 1 5 5 LYS HE2 H 1 2.571 0.013 . 2 . . . . 5 LYS HE2 . 20093 1 36 . 1 1 5 5 LYS HE3 H 1 2.571 0.013 . 2 . . . . 5 LYS HE3 . 20093 1 37 . 1 1 5 5 LYS HG2 H 1 1.171 0.013 . 2 . . . . 5 LYS HG2 . 20093 1 38 . 1 1 5 5 LYS HG3 H 1 1.171 0.013 . 2 . . . . 5 LYS HG3 . 20093 1 39 . 1 1 5 5 LYS HZ1 H 1 8.287 0.013 . 1 . . . . 5 LYS QZ . 20093 1 40 . 1 1 5 5 LYS HZ2 H 1 8.287 0.013 . 1 . . . . 5 LYS QZ . 20093 1 41 . 1 1 5 5 LYS HZ3 H 1 8.287 0.013 . 1 . . . . 5 LYS QZ . 20093 1 42 . 1 1 6 6 ARG H H 1 8.218 0.013 . 1 . . . . 6 ARG H . 20093 1 43 . 1 1 6 6 ARG HA H 1 4.092 0.013 . 1 . . . . 6 ARG HA . 20093 1 44 . 1 1 6 6 ARG HB2 H 1 1.877 0.013 . 2 . . . . 6 ARG HB2 . 20093 1 45 . 1 1 6 6 ARG HB3 H 1 1.877 0.013 . 2 . . . . 6 ARG HB3 . 20093 1 46 . 1 1 6 6 ARG HD2 H 1 3.128 0.013 . 2 . . . . 6 ARG HD2 . 20093 1 47 . 1 1 6 6 ARG HD3 H 1 3.128 0.013 . 2 . . . . 6 ARG HD3 . 20093 1 48 . 1 1 6 6 ARG HE H 1 7.312 0.013 . 1 . . . . 6 ARG HE . 20093 1 49 . 1 1 6 6 ARG HG2 H 1 1.785 0.013 . 2 . . . . 6 ARG HG2 . 20093 1 50 . 1 1 6 6 ARG HG3 H 1 1.785 0.013 . 2 . . . . 6 ARG HG3 . 20093 1 51 . 1 1 7 7 ASN H H 1 8.123 0.013 . 1 . . . . 7 ASN H . 20093 1 52 . 1 1 7 7 ASN HA H 1 4.482 0.013 . 1 . . . . 7 ASN HA . 20093 1 53 . 1 1 7 7 ASN HB2 H 1 2.864 0.013 . 2 . . . . 7 ASN HB2 . 20093 1 54 . 1 1 7 7 ASN HB3 H 1 2.864 0.013 . 2 . . . . 7 ASN HB3 . 20093 1 55 . 1 1 7 7 ASN HD21 H 1 7.080 0.013 . 2 . . . . 7 ASN HD21 . 20093 1 56 . 1 1 7 7 ASN HD22 H 1 7.696 0.013 . 2 . . . . 7 ASN HD22 . 20093 1 57 . 1 1 8 8 ARG H H 1 8.182 0.013 . 1 . . . . 8 ARG H . 20093 1 58 . 1 1 8 8 ARG HA H 1 4.063 0.013 . 1 . . . . 8 ARG HA . 20093 1 59 . 1 1 8 8 ARG HB2 H 1 1.951 0.013 . 2 . . . . 8 ARG HB2 . 20093 1 60 . 1 1 8 8 ARG HB3 H 1 1.859 0.013 . 2 . . . . 8 ARG HB3 . 20093 1 61 . 1 1 8 8 ARG HD2 H 1 3.237 0.013 . 2 . . . . 8 ARG HD2 . 20093 1 62 . 1 1 8 8 ARG HD3 H 1 3.237 0.013 . 2 . . . . 8 ARG HD3 . 20093 1 63 . 1 1 8 8 ARG HE H 1 7.352 0.013 . 1 . . . . 8 ARG HE . 20093 1 64 . 1 1 8 8 ARG HG2 H 1 1.641 0.013 . 2 . . . . 8 ARG HG2 . 20093 1 65 . 1 1 8 8 ARG HG3 H 1 1.745 0.013 . 2 . . . . 8 ARG HG3 . 20093 1 66 . 1 1 9 9 ASP H H 1 8.907 0.013 . 1 . . . . 9 ASP H . 20093 1 67 . 1 1 9 9 ASP HA H 1 4.631 0.013 . 1 . . . . 9 ASP HA . 20093 1 68 . 1 1 9 9 ASP HB2 H 1 2.864 0.013 . 2 . . . . 9 ASP HB2 . 20093 1 69 . 1 1 9 9 ASP HB3 H 1 2.789 0.013 . 2 . . . . 9 ASP HB3 . 20093 1 70 . 1 1 10 10 ARG H H 1 8.031 0.013 . 1 . . . . 10 ARG H . 20093 1 71 . 1 1 10 10 ARG HA H 1 4.097 0.013 . 1 . . . . 10 ARG HA . 20093 1 72 . 1 1 10 10 ARG HB2 H 1 1.963 0.013 . 2 . . . . 10 ARG HB2 . 20093 1 73 . 1 1 10 10 ARG HB3 H 1 1.963 0.013 . 2 . . . . 10 ARG HB3 . 20093 1 74 . 1 1 10 10 ARG HD2 H 1 3.219 0.013 . 2 . . . . 10 ARG HD2 . 20093 1 75 . 1 1 10 10 ARG HD3 H 1 3.219 0.013 . 2 . . . . 10 ARG HD3 . 20093 1 76 . 1 1 10 10 ARG HE H 1 7.390 0.013 . 1 . . . . 10 ARG HE . 20093 1 77 . 1 1 10 10 ARG HG2 H 1 1.607 0.013 . 2 . . . . 10 ARG HG2 . 20093 1 78 . 1 1 10 10 ARG HG3 H 1 1.607 0.013 . 2 . . . . 10 ARG HG3 . 20093 1 79 . 1 1 11 11 ARG H H 1 7.932 0.013 . 1 . . . . 11 ARG H . 20093 1 80 . 1 1 11 11 ARG HA H 1 4.132 0.013 . 1 . . . . 11 ARG HA . 20093 1 81 . 1 1 11 11 ARG HB2 H 1 1.917 0.013 . 2 . . . . 11 ARG HB2 . 20093 1 82 . 1 1 11 11 ARG HB3 H 1 1.917 0.013 . 2 . . . . 11 ARG HB3 . 20093 1 83 . 1 1 11 11 ARG HD2 H 1 3.125 0.013 . 2 . . . . 11 ARG HD2 . 20093 1 84 . 1 1 11 11 ARG HD3 H 1 3.125 0.013 . 2 . . . . 11 ARG HD3 . 20093 1 85 . 1 1 11 11 ARG HE H 1 7.211 0.013 . 1 . . . . 11 ARG HE . 20093 1 86 . 1 1 11 11 ARG HG2 H 1 1.676 0.013 . 2 . . . . 11 ARG HG2 . 20093 1 87 . 1 1 11 11 ARG HG3 H 1 1.676 0.013 . 2 . . . . 11 ARG HG3 . 20093 1 88 . 1 1 12 12 LYS H H 1 7.916 0.013 . 1 . . . . 12 LYS H . 20093 1 89 . 1 1 12 12 LYS HA H 1 4.046 0.013 . 1 . . . . 12 LYS HA . 20093 1 90 . 1 1 12 12 LYS HB2 H 1 2.175 0.013 . 2 . . . . 12 LYS HB2 . 20093 1 91 . 1 1 12 12 LYS HB3 H 1 2.175 0.013 . 2 . . . . 12 LYS HB3 . 20093 1 92 . 1 1 12 12 LYS HD2 H 1 2.072 0.013 . 2 . . . . 12 LYS HD2 . 20093 1 93 . 1 1 12 12 LYS HD3 H 1 2.072 0.013 . 2 . . . . 12 LYS HD3 . 20093 1 94 . 1 1 12 12 LYS HE2 H 1 2.571 0.013 . 2 . . . . 12 LYS HE2 . 20093 1 95 . 1 1 12 12 LYS HE3 H 1 2.571 0.013 . 2 . . . . 12 LYS HE3 . 20093 1 96 . 1 1 12 12 LYS HG2 H 1 2.003 0.013 . 2 . . . . 12 LYS HG2 . 20093 1 97 . 1 1 12 12 LYS HG3 H 1 2.003 0.013 . 2 . . . . 12 LYS HG3 . 20093 1 98 . 1 1 12 12 LYS HZ1 H 1 8.067 0.013 . 1 . . . . 12 LYS QZ . 20093 1 99 . 1 1 12 12 LYS HZ2 H 1 8.067 0.013 . 1 . . . . 12 LYS QZ . 20093 1 100 . 1 1 12 12 LYS HZ3 H 1 8.067 0.013 . 1 . . . . 12 LYS QZ . 20093 1 101 . 1 1 13 13 ARG H H 1 7.973 0.013 . 1 . . . . 13 ARG H . 20093 1 102 . 1 1 13 13 ARG HA H 1 4.034 0.013 . 1 . . . . 13 ARG HA . 20093 1 103 . 1 1 13 13 ARG HB2 H 1 1.968 0.013 . 2 . . . . 13 ARG HB2 . 20093 1 104 . 1 1 13 13 ARG HB3 H 1 1.911 0.013 . 2 . . . . 13 ARG HB3 . 20093 1 105 . 1 1 13 13 ARG HD2 H 1 3.245 0.013 . 2 . . . . 13 ARG HD2 . 20093 1 106 . 1 1 13 13 ARG HD3 H 1 3.245 0.013 . 2 . . . . 13 ARG HD3 . 20093 1 107 . 1 1 13 13 ARG HE H 1 7.350 0.013 . 1 . . . . 13 ARG HE . 20093 1 108 . 1 1 13 13 ARG HG2 H 1 1.607 0.013 . 2 . . . . 13 ARG HG2 . 20093 1 109 . 1 1 13 13 ARG HG3 H 1 1.607 0.013 . 2 . . . . 13 ARG HG3 . 20093 1 110 . 1 1 14 14 GLU H H 1 7.914 0.013 . 1 . . . . 14 GLU H . 20093 1 111 . 1 1 14 14 GLU HA H 1 4.166 0.013 . 1 . . . . 14 GLU HA . 20093 1 112 . 1 1 14 14 GLU HB2 H 1 2.485 0.013 . 2 . . . . 14 GLU HB2 . 20093 1 113 . 1 1 14 14 GLU HB3 H 1 2.485 0.013 . 2 . . . . 14 GLU HB3 . 20093 1 114 . 1 1 14 14 GLU HG2 H 1 2.318 0.013 . 2 . . . . 14 GLU HG2 . 20093 1 115 . 1 1 14 14 GLU HG3 H 1 2.318 0.013 . 2 . . . . 14 GLU HG3 . 20093 1 116 . 1 1 15 15 ARG H H 1 8.023 0.013 . 1 . . . . 15 ARG H . 20093 1 117 . 1 1 15 15 ARG HA H 1 4.149 0.013 . 1 . . . . 15 ARG HA . 20093 1 118 . 1 1 15 15 ARG HB2 H 1 1.905 0.013 . 2 . . . . 15 ARG HB2 . 20093 1 119 . 1 1 15 15 ARG HB3 H 1 1.905 0.013 . 2 . . . . 15 ARG HB3 . 20093 1 120 . 1 1 15 15 ARG HD2 H 1 3.231 0.013 . 2 . . . . 15 ARG HD2 . 20093 1 121 . 1 1 15 15 ARG HD3 H 1 3.231 0.013 . 2 . . . . 15 ARG HD3 . 20093 1 122 . 1 1 15 15 ARG HE H 1 7.330 0.013 . 1 . . . . 15 ARG HE . 20093 1 123 . 1 1 15 15 ARG HG2 H 1 1.699 0.013 . 2 . . . . 15 ARG HG2 . 20093 1 124 . 1 1 15 15 ARG HG3 H 1 1.699 0.013 . 2 . . . . 15 ARG HG3 . 20093 1 125 . 1 1 16 16 ASP H H 1 8.354 0.013 . 1 . . . . 16 ASP H . 20093 1 126 . 1 1 16 16 ASP HA H 1 4.597 0.013 . 1 . . . . 16 ASP HA . 20093 1 127 . 1 1 16 16 ASP HB2 H 1 2.967 0.013 . 2 . . . . 16 ASP HB2 . 20093 1 128 . 1 1 16 16 ASP HB3 H 1 2.686 0.013 . 2 . . . . 16 ASP HB3 . 20093 1 stop_ save_