################################### # 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 18284 _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 2 '2D 1H-1H NOESY' . . . 18284 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 GLN HA H 1 3.941 0.020 . 1 . . . A 1 GLN HA . 18284 1 2 . 1 1 1 1 GLN HB2 H 1 2.124 0.020 . 2 . . . A 1 GLN HB2 . 18284 1 3 . 1 1 1 1 GLN HG2 H 1 2.397 0.020 . 2 . . . A 1 GLN HG2 . 18284 1 4 . 1 1 2 2 ARG H H 1 8.942 0.020 . 1 . . . A 2 ARG H . 18284 1 5 . 1 1 2 2 ARG HA H 1 4.236 0.020 . 1 . . . A 2 ARG HA . 18284 1 6 . 1 1 2 2 ARG HB2 H 1 1.812 0.020 . 2 . . . A 2 ARG HB2 . 18284 1 7 . 1 1 2 2 ARG HB3 H 1 1.744 0.020 . 2 . . . A 2 ARG HB3 . 18284 1 8 . 1 1 2 2 ARG HG2 H 1 1.606 0.020 . 2 . . . A 2 ARG HG2 . 18284 1 9 . 1 1 2 2 ARG HD2 H 1 3.157 0.020 . 2 . . . A 2 ARG HD2 . 18284 1 10 . 1 1 2 2 ARG HD3 H 1 3.157 0.020 . 2 . . . A 2 ARG HD3 . 18284 1 11 . 1 1 3 3 SER H H 1 8.634 0.020 . 1 . . . A 3 SER H . 18284 1 12 . 1 1 3 3 SER HA H 1 4.291 0.020 . 1 . . . A 3 SER HA . 18284 1 13 . 1 1 3 3 SER HB2 H 1 3.739 0.020 . 2 . . . A 3 SER HB2 . 18284 1 14 . 1 1 3 3 SER HB3 H 1 3.789 0.020 . 2 . . . A 3 SER HB3 . 18284 1 15 . 1 1 4 4 ASN H H 1 8.420 0.020 . 1 . . . A 4 ASN H . 18284 1 16 . 1 1 4 4 ASN HA H 1 4.534 0.020 . 1 . . . A 4 ASN HA . 18284 1 17 . 1 1 4 4 ASN HB2 H 1 2.752 0.020 . 2 . . . A 4 ASN HB2 . 18284 1 18 . 1 1 4 4 ASN HB3 H 1 2.654 0.020 . 2 . . . A 4 ASN HB3 . 18284 1 19 . 1 1 5 5 PHE H H 1 8.138 0.020 . 1 . . . A 5 PHE H . 18284 1 20 . 1 1 5 5 PHE HA H 1 4.437 0.020 . 1 . . . A 5 PHE HA . 18284 1 21 . 1 1 5 5 PHE HB2 H 1 2.923 0.020 . 2 . . . A 5 PHE HB2 . 18284 1 22 . 1 1 6 6 HIS H H 1 8.255 0.020 . 1 . . . A 6 HIS H . 18284 1 23 . 1 1 6 6 HIS HA H 1 4.734 0.020 . 1 . . . A 6 HIS HA . 18284 1 24 . 1 1 6 6 HIS HB2 H 1 3.464 0.020 . 2 . . . A 6 HIS HB2 . 18284 1 25 . 1 1 6 6 HIS HB3 H 1 3.352 0.020 . 2 . . . A 6 HIS HB3 . 18284 1 26 . 1 1 7 7 PRO HB3 H 1 2.216 0.020 . 2 . . . A 7 PRO HB3 . 18284 1 27 . 1 1 7 7 PRO HD2 H 1 3.757 0.020 . 2 . . . A 7 PRO HD2 . 18284 1 28 . 1 1 8 8 LEU H H 1 8.317 0.020 . 1 . . . A 8 LEU H . 18284 1 29 . 1 1 8 8 LEU HA H 1 4.195 0.020 . 1 . . . A 8 LEU HA . 18284 1 30 . 1 1 8 8 LEU HB2 H 1 1.640 0.020 . 2 . . . A 8 LEU HB2 . 18284 1 31 . 1 1 8 8 LEU HD11 H 1 0.889 0.020 . 2 . . . A 8 LEU HD11 . 18284 1 32 . 1 1 8 8 LEU HD12 H 1 0.889 0.020 . 2 . . . A 8 LEU HD12 . 18284 1 33 . 1 1 8 8 LEU HD13 H 1 0.889 0.020 . 2 . . . A 8 LEU HD13 . 18284 1 34 . 1 1 9 9 ALA H H 1 8.280 0.020 . 1 . . . A 9 ALA H . 18284 1 35 . 1 1 9 9 ALA HA H 1 4.159 0.020 . 1 . . . A 9 ALA HA . 18284 1 36 . 1 1 9 9 ALA HB1 H 1 1.341 0.020 . 1 . . . A 9 ALA HB1 . 18284 1 37 . 1 1 9 9 ALA HB2 H 1 1.341 0.020 . 1 . . . A 9 ALA HB2 . 18284 1 38 . 1 1 9 9 ALA HB3 H 1 1.341 0.020 . 1 . . . A 9 ALA HB3 . 18284 1 39 . 1 1 10 10 ALA H H 1 8.308 0.020 . 1 . . . A 10 ALA H . 18284 1 40 . 1 1 10 10 ALA HA H 1 4.118 0.020 . 1 . . . A 10 ALA HA . 18284 1 41 . 1 1 10 10 ALA HB1 H 1 1.313 0.020 . 1 . . . A 10 ALA HB1 . 18284 1 42 . 1 1 10 10 ALA HB2 H 1 1.313 0.020 . 1 . . . A 10 ALA HB2 . 18284 1 43 . 1 1 10 10 ALA HB3 H 1 1.313 0.020 . 1 . . . A 10 ALA HB3 . 18284 1 44 . 1 1 11 11 SER H H 1 8.141 0.020 . 1 . . . A 11 SER H . 18284 1 45 . 1 1 11 11 SER HA H 1 4.230 0.020 . 1 . . . A 11 SER HA . 18284 1 46 . 1 1 11 11 SER HB2 H 1 3.717 0.020 . 2 . . . A 11 SER HB2 . 18284 1 47 . 1 1 12 12 PHE H H 1 8.081 0.020 . 1 . . . A 12 PHE H . 18284 1 48 . 1 1 12 12 PHE HA H 1 4.467 0.020 . 1 . . . A 12 PHE HA . 18284 1 49 . 1 1 12 12 PHE HB2 H 1 2.998 0.020 . 2 . . . A 12 PHE HB2 . 18284 1 50 . 1 1 12 12 PHE HB3 H 1 3.100 0.020 . 2 . . . A 12 PHE HB3 . 18284 1 51 . 1 1 13 13 ILE H H 1 7.944 0.020 . 1 . . . A 13 ILE H . 18284 1 52 . 1 1 13 13 ILE HA H 1 3.925 0.020 . 1 . . . A 13 ILE HA . 18284 1 53 . 1 1 13 13 ILE HB H 1 1.723 0.020 . 1 . . . A 13 ILE HB . 18284 1 54 . 1 1 13 13 ILE HG12 H 1 1.420 0.020 . 2 . . . A 13 ILE HG12 . 18284 1 55 . 1 1 13 13 ILE HG21 H 1 1.094 0.020 . 1 . . . A 13 ILE HG21 . 18284 1 56 . 1 1 13 13 ILE HG22 H 1 1.094 0.020 . 1 . . . A 13 ILE HG22 . 18284 1 57 . 1 1 13 13 ILE HG23 H 1 1.094 0.020 . 1 . . . A 13 ILE HG23 . 18284 1 58 . 1 1 13 13 ILE HD11 H 1 0.791 0.020 . 1 . . . A 13 ILE HD11 . 18284 1 59 . 1 1 13 13 ILE HD12 H 1 0.791 0.020 . 1 . . . A 13 ILE HD12 . 18284 1 60 . 1 1 13 13 ILE HD13 H 1 0.791 0.020 . 1 . . . A 13 ILE HD13 . 18284 1 61 . 1 1 14 14 VAL H H 1 8.152 0.020 . 1 . . . A 14 VAL H . 18284 1 62 . 1 1 14 14 VAL HA H 1 3.867 0.020 . 1 . . . A 14 VAL HA . 18284 1 63 . 1 1 14 14 VAL HB H 1 1.982 0.020 . 1 . . . A 14 VAL HB . 18284 1 64 . 1 1 14 14 VAL HG11 H 1 0.935 0.020 . 2 . . . A 14 VAL HG11 . 18284 1 65 . 1 1 14 14 VAL HG12 H 1 0.935 0.020 . 2 . . . A 14 VAL HG12 . 18284 1 66 . 1 1 14 14 VAL HG13 H 1 0.935 0.020 . 2 . . . A 14 VAL HG13 . 18284 1 67 . 1 1 14 14 VAL HG21 H 1 0.881 0.020 . 2 . . . A 14 VAL HG21 . 18284 1 68 . 1 1 14 14 VAL HG22 H 1 0.881 0.020 . 2 . . . A 14 VAL HG22 . 18284 1 69 . 1 1 14 14 VAL HG23 H 1 0.881 0.020 . 2 . . . A 14 VAL HG23 . 18284 1 70 . 1 1 15 15 ARG H H 1 8.436 0.020 . 1 . . . A 15 ARG H . 18284 1 71 . 1 1 15 15 ARG HA H 1 4.192 0.020 . 1 . . . A 15 ARG HA . 18284 1 72 . 1 1 15 15 ARG HB2 H 1 1.777 0.020 . 2 . . . A 15 ARG HB2 . 18284 1 73 . 1 1 15 15 ARG HB3 H 1 1.712 0.020 . 2 . . . A 15 ARG HB3 . 18284 1 74 . 1 1 16 16 CYS H H 1 8.368 0.020 . 1 . . . A 16 CYS H . 18284 1 75 . 1 1 16 16 CYS HA H 1 4.231 0.020 . 1 . . . A 16 CYS HA . 18284 1 76 . 1 1 16 16 CYS HB2 H 1 2.779 0.020 . 2 . . . A 16 CYS HB2 . 18284 1 77 . 1 1 17 17 ALA H H 1 8.377 0.020 . 1 . . . A 17 ALA H . 18284 1 78 . 1 1 17 17 ALA HA H 1 4.088 0.020 . 1 . . . A 17 ALA HA . 18284 1 79 . 1 1 17 17 ALA HB1 H 1 1.263 0.020 . 1 . . . A 17 ALA HB1 . 18284 1 80 . 1 1 17 17 ALA HB2 H 1 1.263 0.020 . 1 . . . A 17 ALA HB2 . 18284 1 81 . 1 1 17 17 ALA HB3 H 1 1.263 0.020 . 1 . . . A 17 ALA HB3 . 18284 1 82 . 1 1 18 18 PHE H H 1 8.046 0.020 . 1 . . . A 18 PHE H . 18284 1 83 . 1 1 18 18 PHE HA H 1 4.471 0.020 . 1 . . . A 18 PHE HA . 18284 1 84 . 1 1 18 18 PHE HB2 H 1 2.979 0.020 . 2 . . . A 18 PHE HB2 . 18284 1 85 . 1 1 18 18 PHE HB3 H 1 3.080 0.020 . 2 . . . A 18 PHE HB3 . 18284 1 86 . 1 1 19 19 GLU H H 1 8.230 0.020 . 1 . . . A 19 GLU H . 18284 1 87 . 1 1 19 19 GLU HA H 1 4.030 0.020 . 1 . . . A 19 GLU HA . 18284 1 88 . 1 1 19 19 GLU HB2 H 1 2.133 0.020 . 2 . . . A 19 GLU HB2 . 18284 1 89 . 1 1 19 19 GLU HB3 H 1 1.841 0.020 . 2 . . . A 19 GLU HB3 . 18284 1 90 . 1 1 19 19 GLU HG2 H 1 2.763 0.020 . 2 . . . A 19 GLU HG2 . 18284 1 91 . 1 1 20 20 HIS H H 1 8.478 0.020 . 1 . . . A 20 HIS H . 18284 1 92 . 1 1 20 20 HIS HA H 1 4.540 0.020 . 1 . . . A 20 HIS HA . 18284 1 93 . 1 1 20 20 HIS HB2 H 1 3.149 0.020 . 2 . . . A 20 HIS HB2 . 18284 1 94 . 1 1 20 20 HIS HB3 H 1 3.264 0.020 . 2 . . . A 20 HIS HB3 . 18284 1 95 . 1 1 21 21 SER H H 1 8.252 0.020 . 1 . . . A 21 SER H . 18284 1 96 . 1 1 21 21 SER HA H 1 4.265 0.020 . 1 . . . A 21 SER HA . 18284 1 97 . 1 1 21 21 SER HB2 H 1 3.769 0.020 . 2 . . . A 21 SER HB2 . 18284 1 98 . 1 1 22 22 ARG H H 1 8.280 0.020 . 1 . . . A 22 ARG H . 18284 1 99 . 1 1 22 22 ARG HA H 1 4.144 0.020 . 1 . . . A 22 ARG HA . 18284 1 100 . 1 1 22 22 ARG HB2 H 1 1.714 0.020 . 2 . . . A 22 ARG HB2 . 18284 1 101 . 1 1 22 22 ARG HG2 H 1 1.517 0.020 . 2 . . . A 22 ARG HG2 . 18284 1 102 . 1 1 23 23 ARG HA H 1 4.027 0.020 . 1 . . . A 23 ARG HA . 18284 1 103 . 1 1 24 24 PHE H H 1 8.302 0.020 . 1 . . . A 24 PHE H . 18284 1 104 . 1 1 24 24 PHE HA H 1 4.590 0.020 . 1 . . . A 24 PHE HA . 18284 1 105 . 1 1 24 24 PHE HB2 H 1 3.196 0.020 . 2 . . . A 24 PHE HB2 . 18284 1 106 . 1 1 24 24 PHE HB3 H 1 2.930 0.020 . 2 . . . A 24 PHE HB3 . 18284 1 107 . 1 1 25 25 THR H H 1 7.671 0.020 . 1 . . . A 25 THR H . 18284 1 108 . 1 1 25 25 THR HA H 1 4.092 0.020 . 1 . . . A 25 THR HA . 18284 1 109 . 1 1 25 25 THR HB H 1 4.008 0.020 . 1 . . . A 25 THR HB . 18284 1 110 . 1 1 25 25 THR HG21 H 1 1.100 0.020 . 1 . . . A 25 THR HG21 . 18284 1 111 . 1 1 25 25 THR HG22 H 1 1.100 0.020 . 1 . . . A 25 THR HG22 . 18284 1 112 . 1 1 25 25 THR HG23 H 1 1.100 0.020 . 1 . . . A 25 THR HG23 . 18284 1 stop_ save_