################################### # 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 20026 _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' . . . 20026 1 2 '2D 1H-1H TOCSY' . . . 20026 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $XEASY . . 20026 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 ASN HA H 1 4.469 0.020 . 1 . . . . 1 ASN HA . 20026 1 2 . 1 1 1 1 ASN HB2 H 1 2.996 0.020 . 2 . . . . 1 ASN HB2 . 20026 1 3 . 1 1 1 1 ASN HB3 H 1 3.058 0.020 . 2 . . . . 1 ASN HB3 . 20026 1 4 . 1 1 1 1 ASN HD21 H 1 6.901 0.020 . 2 . . . . 1 ASN HD21 . 20026 1 5 . 1 1 1 1 ASN HD22 H 1 7.653 0.020 . 2 . . . . 1 ASN HD22 . 20026 1 6 . 1 1 2 2 ILE H H 1 8.520 0.020 . 1 . . . . 2 ILE H . 20026 1 7 . 1 1 2 2 ILE HA H 1 4.191 0.020 . 1 . . . . 2 ILE HA . 20026 1 8 . 1 1 2 2 ILE HB H 1 1.949 0.020 . 1 . . . . 2 ILE HB . 20026 1 9 . 1 1 2 2 ILE HD11 H 1 0.906 0.020 . 1 . . . . 2 ILE HD1 . 20026 1 10 . 1 1 2 2 ILE HD12 H 1 0.906 0.020 . 1 . . . . 2 ILE HD1 . 20026 1 11 . 1 1 2 2 ILE HD13 H 1 0.906 0.020 . 1 . . . . 2 ILE HD1 . 20026 1 12 . 1 1 2 2 ILE HG12 H 1 1.263 0.020 . 2 . . . . 2 ILE HG12 . 20026 1 13 . 1 1 2 2 ILE HG13 H 1 1.580 0.020 . 2 . . . . 2 ILE HG13 . 20026 1 14 . 1 1 2 2 ILE HG21 H 1 0.970 0.020 . 1 . . . . 2 ILE HG2 . 20026 1 15 . 1 1 2 2 ILE HG22 H 1 0.970 0.020 . 1 . . . . 2 ILE HG2 . 20026 1 16 . 1 1 2 2 ILE HG23 H 1 0.970 0.020 . 1 . . . . 2 ILE HG2 . 20026 1 17 . 1 1 3 3 GLY H H 1 8.167 0.020 . 1 . . . . 3 GLY H . 20026 1 18 . 1 1 3 3 GLY HA2 H 1 3.943 0.020 . 2 . . . . 3 GLY HA2 . 20026 1 19 . 1 1 3 3 GLY HA3 H 1 3.943 0.020 . 2 . . . . 3 GLY HA3 . 20026 1 20 . 1 1 4 4 LEU H H 1 7.709 0.020 . 1 . . . . 4 LEU H . 20026 1 21 . 1 1 4 4 LEU HA H 1 4.269 0.020 . 1 . . . . 4 LEU HA . 20026 1 22 . 1 1 4 4 LEU HB2 H 1 1.508 0.020 . 2 . . . . 4 LEU HB2 . 20026 1 23 . 1 1 4 4 LEU HB3 H 1 1.635 0.020 . 2 . . . . 4 LEU HB3 . 20026 1 24 . 1 1 4 4 LEU HD11 H 1 0.896 0.020 . 2 . . . . 4 LEU HD1 . 20026 1 25 . 1 1 4 4 LEU HD12 H 1 0.896 0.020 . 2 . . . . 4 LEU HD1 . 20026 1 26 . 1 1 4 4 LEU HD13 H 1 0.896 0.020 . 2 . . . . 4 LEU HD1 . 20026 1 27 . 1 1 4 4 LEU HD21 H 1 0.938 0.020 . 2 . . . . 4 LEU HD2 . 20026 1 28 . 1 1 4 4 LEU HD22 H 1 0.938 0.020 . 2 . . . . 4 LEU HD2 . 20026 1 29 . 1 1 4 4 LEU HD23 H 1 0.938 0.020 . 2 . . . . 4 LEU HD2 . 20026 1 30 . 1 1 5 5 ASN H H 1 8.363 0.020 . 1 . . . . 5 ASN H . 20026 1 31 . 1 1 5 5 ASN HA H 1 4.603 0.020 . 1 . . . . 5 ASN HA . 20026 1 32 . 1 1 5 5 ASN HB2 H 1 2.883 0.020 . 2 . . . . 5 ASN HB2 . 20026 1 33 . 1 1 5 5 ASN HB3 H 1 2.824 0.020 . 2 . . . . 5 ASN HB3 . 20026 1 34 . 1 1 5 5 ASN HD21 H 1 6.872 0.020 . 2 . . . . 5 ASN HD21 . 20026 1 35 . 1 1 5 5 ASN HD22 H 1 7.554 0.020 . 2 . . . . 5 ASN HD22 . 20026 1 36 . 1 1 6 6 PHE H H 1 8.099 0.020 . 1 . . . . 6 PHE H . 20026 1 37 . 1 1 6 6 PHE HA H 1 4.457 0.020 . 1 . . . . 6 PHE HA . 20026 1 38 . 1 1 6 6 PHE HB2 H 1 3.179 0.020 . 2 . . . . 6 PHE HB2 . 20026 1 39 . 1 1 6 6 PHE HB3 H 1 3.232 0.020 . 2 . . . . 6 PHE HB3 . 20026 1 40 . 1 1 6 6 PHE HD1 H 1 7.222 0.020 . 1 . . . . 6 PHE HD1 . 20026 1 41 . 1 1 6 6 PHE HD2 H 1 7.222 0.020 . 1 . . . . 6 PHE HD2 . 20026 1 42 . 1 1 6 6 PHE HE1 H 1 7.115 0.020 . 1 . . . . 6 PHE HE1 . 20026 1 43 . 1 1 6 6 PHE HE2 H 1 7.115 0.020 . 1 . . . . 6 PHE HE2 . 20026 1 44 . 1 1 7 7 VAL H H 1 7.840 0.020 . 1 . . . . 7 VAL H . 20026 1 45 . 1 1 7 7 VAL HA H 1 3.514 0.020 . 1 . . . . 7 VAL HA . 20026 1 46 . 1 1 7 7 VAL HB H 1 2.103 0.020 . 1 . . . . 7 VAL HB . 20026 1 47 . 1 1 7 7 VAL HG11 H 1 0.945 0.020 . 2 . . . . 7 VAL HG1 . 20026 1 48 . 1 1 7 7 VAL HG12 H 1 0.945 0.020 . 2 . . . . 7 VAL HG1 . 20026 1 49 . 1 1 7 7 VAL HG13 H 1 0.945 0.020 . 2 . . . . 7 VAL HG1 . 20026 1 50 . 1 1 7 7 VAL HG21 H 1 0.979 0.020 . 2 . . . . 7 VAL HG2 . 20026 1 51 . 1 1 7 7 VAL HG22 H 1 0.979 0.020 . 2 . . . . 7 VAL HG2 . 20026 1 52 . 1 1 7 7 VAL HG23 H 1 0.979 0.020 . 2 . . . . 7 VAL HG2 . 20026 1 53 . 1 1 8 8 GLY H H 1 8.148 0.020 . 1 . . . . 8 GLY H . 20026 1 54 . 1 1 8 8 GLY HA2 H 1 3.985 0.020 . 2 . . . . 8 GLY HA2 . 20026 1 55 . 1 1 8 8 GLY HA3 H 1 3.985 0.020 . 2 . . . . 8 GLY HA3 . 20026 1 56 . 1 1 9 9 SER H H 1 7.939 0.020 . 1 . . . . 9 SER H . 20026 1 57 . 1 1 9 9 SER HA H 1 4.364 0.020 . 1 . . . . 9 SER HA . 20026 1 58 . 1 1 9 9 SER HB2 H 1 3.902 0.020 . 2 . . . . 9 SER HB2 . 20026 1 59 . 1 1 9 9 SER HB3 H 1 4.016 0.020 . 2 . . . . 9 SER HB3 . 20026 1 60 . 1 1 10 10 VAL H H 1 8.089 0.020 . 1 . . . . 10 VAL H . 20026 1 61 . 1 1 10 10 VAL HA H 1 3.719 0.020 . 1 . . . . 10 VAL HA . 20026 1 62 . 1 1 10 10 VAL HB H 1 2.189 0.020 . 1 . . . . 10 VAL HB . 20026 1 63 . 1 1 10 10 VAL HG11 H 1 0.946 0.020 . 2 . . . . 10 VAL HG1 . 20026 1 64 . 1 1 10 10 VAL HG12 H 1 0.946 0.020 . 2 . . . . 10 VAL HG1 . 20026 1 65 . 1 1 10 10 VAL HG13 H 1 0.946 0.020 . 2 . . . . 10 VAL HG1 . 20026 1 66 . 1 1 10 10 VAL HG21 H 1 0.880 0.020 . 2 . . . . 10 VAL HG2 . 20026 1 67 . 1 1 10 10 VAL HG22 H 1 0.880 0.020 . 2 . . . . 10 VAL HG2 . 20026 1 68 . 1 1 10 10 VAL HG23 H 1 0.880 0.020 . 2 . . . . 10 VAL HG2 . 20026 1 69 . 1 1 11 11 ASP H H 1 8.527 0.020 . 1 . . . . 11 ASP H . 20026 1 70 . 1 1 11 11 ASP HA H 1 4.315 0.020 . 1 . . . . 11 ASP HA . 20026 1 71 . 1 1 11 11 ASP HB2 H 1 2.904 0.020 . 2 . . . . 11 ASP HB2 . 20026 1 72 . 1 1 11 11 ASP HB3 H 1 2.904 0.020 . 2 . . . . 11 ASP HB3 . 20026 1 73 . 1 1 12 12 LYS H H 1 7.851 0.020 . 1 . . . . 12 LYS H . 20026 1 74 . 1 1 12 12 LYS HA H 1 4.037 0.020 . 1 . . . . 12 LYS HA . 20026 1 75 . 1 1 12 12 LYS HB2 H 1 1.898 0.020 . 2 . . . . 12 LYS HB2 . 20026 1 76 . 1 1 12 12 LYS HB3 H 1 1.898 0.020 . 2 . . . . 12 LYS HB3 . 20026 1 77 . 1 1 12 12 LYS HD2 H 1 1.658 0.020 . 2 . . . . 12 LYS HD2 . 20026 1 78 . 1 1 12 12 LYS HD3 H 1 1.658 0.020 . 2 . . . . 12 LYS HD3 . 20026 1 79 . 1 1 12 12 LYS HE2 H 1 2.948 0.020 . 2 . . . . 12 LYS HE2 . 20026 1 80 . 1 1 12 12 LYS HE3 H 1 2.948 0.020 . 2 . . . . 12 LYS HE3 . 20026 1 81 . 1 1 12 12 LYS HG2 H 1 1.380 0.020 . 2 . . . . 12 LYS HG2 . 20026 1 82 . 1 1 12 12 LYS HG3 H 1 1.487 0.020 . 2 . . . . 12 LYS HG3 . 20026 1 83 . 1 1 12 12 LYS HZ1 H 1 7.433 0.020 . 1 . . . . 12 LYS HZ1 . 20026 1 84 . 1 1 12 12 LYS HZ2 H 1 7.433 0.020 . 1 . . . . 12 LYS HZ2 . 20026 1 85 . 1 1 12 12 LYS HZ3 H 1 7.433 0.020 . 1 . . . . 12 LYS HZ3 . 20026 1 86 . 1 1 13 13 PHE H H 1 7.922 0.020 . 1 . . . . 13 PHE H . 20026 1 87 . 1 1 13 13 PHE HA H 1 4.366 0.020 . 1 . . . . 13 PHE HA . 20026 1 88 . 1 1 13 13 PHE HB2 H 1 3.180 0.020 . 2 . . . . 13 PHE HB2 . 20026 1 89 . 1 1 13 13 PHE HB3 H 1 3.219 0.020 . 2 . . . . 13 PHE HB3 . 20026 1 90 . 1 1 13 13 PHE HD1 H 1 7.198 0.020 . 1 . . . . 13 PHE HD1 . 20026 1 91 . 1 1 13 13 PHE HD2 H 1 7.198 0.020 . 1 . . . . 13 PHE HD2 . 20026 1 92 . 1 1 13 13 PHE HE1 H 1 7.105 0.020 . 1 . . . . 13 PHE HE1 . 20026 1 93 . 1 1 13 13 PHE HE2 H 1 7.105 0.020 . 1 . . . . 13 PHE HE2 . 20026 1 94 . 1 1 14 14 LEU H H 1 8.414 0.020 . 1 . . . . 14 LEU H . 20026 1 95 . 1 1 14 14 LEU HA H 1 3.908 0.020 . 1 . . . . 14 LEU HA . 20026 1 96 . 1 1 14 14 LEU HB2 H 1 1.290 0.020 . 2 . . . . 14 LEU HB2 . 20026 1 97 . 1 1 14 14 LEU HB3 H 1 1.673 0.020 . 2 . . . . 14 LEU HB3 . 20026 1 98 . 1 1 14 14 LEU HD11 H 1 0.836 0.020 . 2 . . . . 14 LEU HD1 . 20026 1 99 . 1 1 14 14 LEU HD12 H 1 0.836 0.020 . 2 . . . . 14 LEU HD1 . 20026 1 100 . 1 1 14 14 LEU HD13 H 1 0.836 0.020 . 2 . . . . 14 LEU HD1 . 20026 1 101 . 1 1 14 14 LEU HD21 H 1 0.859 0.020 . 2 . . . . 14 LEU HD2 . 20026 1 102 . 1 1 14 14 LEU HD22 H 1 0.859 0.020 . 2 . . . . 14 LEU HD2 . 20026 1 103 . 1 1 14 14 LEU HD23 H 1 0.859 0.020 . 2 . . . . 14 LEU HD2 . 20026 1 104 . 1 1 14 14 LEU HG H 1 1.761 0.020 . 1 . . . . 14 LEU HG . 20026 1 105 . 1 1 15 15 PHE H H 1 8.173 0.020 . 1 . . . . 15 PHE H . 20026 1 106 . 1 1 15 15 PHE HA H 1 4.390 0.020 . 1 . . . . 15 PHE HA . 20026 1 107 . 1 1 15 15 PHE HB2 H 1 3.193 0.020 . 2 . . . . 15 PHE HB2 . 20026 1 108 . 1 1 15 15 PHE HB3 H 1 3.092 0.020 . 2 . . . . 15 PHE HB3 . 20026 1 109 . 1 1 15 15 PHE HD1 H 1 7.301 0.020 . 1 . . . . 15 PHE HD1 . 20026 1 110 . 1 1 15 15 PHE HD2 H 1 7.301 0.020 . 1 . . . . 15 PHE HD2 . 20026 1 111 . 1 1 16 16 GLY H H 1 7.850 0.020 . 1 . . . . 16 GLY H . 20026 1 112 . 1 1 16 16 GLY HA2 H 1 3.942 0.020 . 2 . . . . 16 GLY HA2 . 20026 1 113 . 1 1 16 16 GLY HA3 H 1 3.942 0.020 . 2 . . . . 16 GLY HA3 . 20026 1 114 . 1 1 17 17 VAL H H 1 7.624 0.020 . 1 . . . . 17 VAL H . 20026 1 115 . 1 1 17 17 VAL HA H 1 3.936 0.020 . 1 . . . . 17 VAL HA . 20026 1 116 . 1 1 17 17 VAL HB H 1 2.032 0.020 . 1 . . . . 17 VAL HB . 20026 1 117 . 1 1 17 17 VAL HG11 H 1 0.850 0.020 . 2 . . . . 17 VAL HG1 . 20026 1 118 . 1 1 17 17 VAL HG12 H 1 0.850 0.020 . 2 . . . . 17 VAL HG1 . 20026 1 119 . 1 1 17 17 VAL HG13 H 1 0.850 0.020 . 2 . . . . 17 VAL HG1 . 20026 1 120 . 1 1 17 17 VAL HG21 H 1 0.826 0.020 . 2 . . . . 17 VAL HG2 . 20026 1 121 . 1 1 17 17 VAL HG22 H 1 0.826 0.020 . 2 . . . . 17 VAL HG2 . 20026 1 122 . 1 1 17 17 VAL HG23 H 1 0.826 0.020 . 2 . . . . 17 VAL HG2 . 20026 1 123 . 1 1 18 18 MET H H 1 7.887 0.020 . 1 . . . . 18 MET H . 20026 1 124 . 1 1 18 18 MET HA H 1 4.322 0.020 . 1 . . . . 18 MET HA . 20026 1 125 . 1 1 18 18 MET HB2 H 1 1.998 0.020 . 2 . . . . 18 MET HB2 . 20026 1 126 . 1 1 18 18 MET HB3 H 1 2.088 0.020 . 2 . . . . 18 MET HB3 . 20026 1 127 . 1 1 18 18 MET HG2 H 1 2.419 0.020 . 2 . . . . 18 MET HG2 . 20026 1 128 . 1 1 18 18 MET HG3 H 1 2.527 0.020 . 2 . . . . 18 MET HG3 . 20026 1 129 . 1 1 19 19 ASP H H 1 7.901 0.020 . 1 . . . . 19 ASP H . 20026 1 130 . 1 1 19 19 ASP HA H 1 4.665 0.020 . 1 . . . . 19 ASP HA . 20026 1 131 . 1 1 19 19 ASP HB2 H 1 2.694 0.020 . 2 . . . . 19 ASP HB2 . 20026 1 132 . 1 1 19 19 ASP HB3 H 1 2.902 0.020 . 2 . . . . 19 ASP HB3 . 20026 1 133 . 1 1 20 20 ALA H H 1 7.750 0.020 . 1 . . . . 20 ALA H . 20026 1 134 . 1 1 20 20 ALA HA H 1 4.245 0.020 . 1 . . . . 20 ALA HA . 20026 1 135 . 1 1 20 20 ALA HB1 H 1 1.349 0.020 . 1 . . . . 20 ALA HB . 20026 1 136 . 1 1 20 20 ALA HB2 H 1 1.349 0.020 . 1 . . . . 20 ALA HB . 20026 1 137 . 1 1 20 20 ALA HB3 H 1 1.349 0.020 . 1 . . . . 20 ALA HB . 20026 1 stop_ save_