################################### # 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 34366 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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 '1D 1H' . . . 34366 1 2 '2D 1H-1H NOESY' . . . 34366 1 3 '2D 1H-1H TOCSY' . . . 34366 1 4 '2D DQF-COSY' . . . 34366 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 1 1 PHE HA H 1 4.503 0.000 . . . . . . A 1 PHE HA . 34366 1 2 . 1 1 1 1 PHE HB2 H 1 3.239 0.000 . . . . . . A 1 PHE HB2 . 34366 1 3 . 1 1 1 1 PHE HB3 H 1 3.239 0.000 . . . . . . A 1 PHE HB3 . 34366 1 4 . 1 1 1 1 PHE HD1 H 1 7.428 0.000 . . . . . . A 1 PHE HD1 . 34366 1 5 . 1 1 1 1 PHE HD2 H 1 7.428 0.000 . . . . . . A 1 PHE HD2 . 34366 1 6 . 1 1 1 1 PHE HE1 H 1 7.305 0.000 . . . . . . A 1 PHE HE1 . 34366 1 7 . 1 1 1 1 PHE HE2 H 1 7.305 0.000 . . . . . . A 1 PHE HE2 . 34366 1 8 . 1 1 2 2 VAL H H 1 7.669 0.000 . . . . . . A 2 VAL H . 34366 1 9 . 1 1 2 2 VAL HA H 1 4.275 0.000 . . . . . . A 2 VAL HA . 34366 1 10 . 1 1 2 2 VAL HB H 1 1.947 0.000 . . . . . . A 2 VAL HB . 34366 1 11 . 1 1 2 2 VAL HG11 H 1 0.747 0.000 . . . . . . A 2 VAL HG11 . 34366 1 12 . 1 1 2 2 VAL HG12 H 1 0.747 0.000 . . . . . . A 2 VAL HG12 . 34366 1 13 . 1 1 2 2 VAL HG13 H 1 0.747 0.000 . . . . . . A 2 VAL HG13 . 34366 1 14 . 1 1 2 2 VAL HG21 H 1 0.747 0.000 . . . . . . A 2 VAL HG21 . 34366 1 15 . 1 1 2 2 VAL HG22 H 1 0.747 0.000 . . . . . . A 2 VAL HG22 . 34366 1 16 . 1 1 2 2 VAL HG23 H 1 0.747 0.000 . . . . . . A 2 VAL HG23 . 34366 1 17 . 1 1 3 3 JKH HA H 1 4.701 0.000 . . . . . . A 3 JKH HA . 34366 1 18 . 1 1 3 3 JKH HB2 H 1 2.410 0.000 . . . . . . A 3 JKH QB . 34366 1 19 . 1 1 3 3 JKH HB3 H 1 2.410 0.000 . . . . . . A 3 JKH QB . 34366 1 20 . 1 1 3 3 JKH HD2 H 1 4.156 0.000 . . . . . . A 3 JKH QD . 34366 1 21 . 1 1 3 3 JKH HD3 H 1 4.156 0.000 . . . . . . A 3 JKH QD . 34366 1 22 . 1 1 3 3 JKH HG21 H 1 2.813 0.000 . . . . . . A 3 JKH QG . 34366 1 23 . 1 1 3 3 JKH HG22 H 1 2.813 0.000 . . . . . . A 3 JKH QG . 34366 1 24 . 1 1 4 4 TRP H H 1 8.242 0.000 . . . . . . A 4 TRP H . 34366 1 25 . 1 1 4 4 TRP HA H 1 4.426 0.000 . . . . . . A 4 TRP HA . 34366 1 26 . 1 1 4 4 TRP HB2 H 1 3.161 0.000 . . . . . . A 4 TRP HB2 . 34366 1 27 . 1 1 4 4 TRP HB3 H 1 3.345 0.000 . . . . . . A 4 TRP HB3 . 34366 1 28 . 1 1 4 4 TRP HD1 H 1 7.531 0.001 . . . . . . A 4 TRP HD1 . 34366 1 29 . 1 1 4 4 TRP HE1 H 1 9.905 0.000 . . . . . . A 4 TRP HE1 . 34366 1 30 . 1 1 4 4 TRP HE3 H 1 7.257 0.000 . . . . . . A 4 TRP HE3 . 34366 1 31 . 1 1 4 4 TRP HZ2 H 1 7.301 0.001 . . . . . . A 4 TRP HZ2 . 34366 1 32 . 1 1 4 4 TRP HZ3 H 1 6.754 0.001 . . . . . . A 4 TRP HZ3 . 34366 1 33 . 1 1 4 4 TRP HH2 H 1 6.905 0.000 . . . . . . A 4 TRP HH2 . 34366 1 34 . 1 1 5 5 PHE H H 1 7.255 0.000 . . . . . . A 5 PHE H . 34366 1 35 . 1 1 5 5 PHE HA H 1 4.062 0.000 . . . . . . A 5 PHE HA . 34366 1 36 . 1 1 5 5 PHE HB2 H 1 2.869 0.000 . . . . . . A 5 PHE HB2 . 34366 1 37 . 1 1 5 5 PHE HB3 H 1 2.418 0.000 . . . . . . A 5 PHE HB3 . 34366 1 38 . 1 1 5 5 PHE HD1 H 1 7.007 0.000 . . . . . . A 5 PHE HD1 . 34366 1 39 . 1 1 5 5 PHE HD2 H 1 7.007 0.000 . . . . . . A 5 PHE HD2 . 34366 1 40 . 1 1 5 5 PHE HE1 H 1 7.134 0.000 . . . . . . A 5 PHE HE1 . 34366 1 41 . 1 1 5 5 PHE HE2 H 1 7.134 0.000 . . . . . . A 5 PHE HE2 . 34366 1 42 . 1 1 6 6 SER H H 1 8.235 0.000 . . . . . . A 6 SER H . 34366 1 43 . 1 1 6 6 SER HA H 1 3.946 0.000 . . . . . . A 6 SER HA . 34366 1 44 . 1 1 6 6 SER HB2 H 1 3.980 0.000 . . . . . . A 6 SER HB2 . 34366 1 45 . 1 1 6 6 SER HB3 H 1 3.980 0.000 . . . . . . A 6 SER HB3 . 34366 1 46 . 1 1 7 7 LYS H H 1 7.747 0.000 . . . . . . A 7 LYS H . 34366 1 47 . 1 1 7 7 LYS HA H 1 4.074 0.000 . . . . . . A 7 LYS HA . 34366 1 48 . 1 1 7 7 LYS HB2 H 1 1.901 0.003 . . . . . . A 7 LYS HB2 . 34366 1 49 . 1 1 7 7 LYS HB3 H 1 1.901 0.003 . . . . . . A 7 LYS HB3 . 34366 1 50 . 1 1 7 7 LYS HG2 H 1 1.421 0.000 . . . . . . A 7 LYS HG2 . 34366 1 51 . 1 1 7 7 LYS HG3 H 1 1.338 0.000 . . . . . . A 7 LYS HG3 . 34366 1 52 . 1 1 7 7 LYS HD2 H 1 1.666 0.000 . . . . . . A 7 LYS HD2 . 34366 1 53 . 1 1 7 7 LYS HD3 H 1 1.666 0.000 . . . . . . A 7 LYS HD3 . 34366 1 54 . 1 1 7 7 LYS HE2 H 1 2.951 0.000 . . . . . . A 7 LYS HE2 . 34366 1 55 . 1 1 7 7 LYS HE3 H 1 2.951 0.000 . . . . . . A 7 LYS HE3 . 34366 1 56 . 1 1 7 7 LYS HZ1 H 1 7.397 0.000 . . . . . . A 7 LYS HZ1 . 34366 1 57 . 1 1 7 7 LYS HZ2 H 1 7.397 0.000 . . . . . . A 7 LYS HZ2 . 34366 1 58 . 1 1 7 7 LYS HZ3 H 1 7.397 0.000 . . . . . . A 7 LYS HZ3 . 34366 1 59 . 1 1 8 8 PHE H H 1 8.062 0.000 . . . . . . A 8 PHE H . 34366 1 60 . 1 1 8 8 PHE HA H 1 4.301 0.000 . . . . . . A 8 PHE HA . 34366 1 61 . 1 1 8 8 PHE HB2 H 1 3.161 0.000 . . . . . . A 8 PHE HB2 . 34366 1 62 . 1 1 8 8 PHE HB3 H 1 3.161 0.000 . . . . . . A 8 PHE HB3 . 34366 1 63 . 1 1 8 8 PHE HD1 H 1 7.132 0.001 . . . . . . A 8 PHE HD1 . 34366 1 64 . 1 1 8 8 PHE HD2 H 1 7.132 0.001 . . . . . . A 8 PHE HD2 . 34366 1 65 . 1 1 8 8 PHE HE1 H 1 7.173 0.000 . . . . . . A 8 PHE HE1 . 34366 1 66 . 1 1 8 8 PHE HE2 H 1 7.173 0.000 . . . . . . A 8 PHE HE2 . 34366 1 67 . 1 1 9 9 LEU H H 1 8.287 0.000 . . . . . . A 9 LEU H . 34366 1 68 . 1 1 9 9 LEU HA H 1 3.704 0.000 . . . . . . A 9 LEU HA . 34366 1 69 . 1 1 9 9 LEU HB2 H 1 1.546 0.000 . . . . . . A 9 LEU HB2 . 34366 1 70 . 1 1 9 9 LEU HB3 H 1 1.460 0.000 . . . . . . A 9 LEU HB3 . 34366 1 71 . 1 1 9 9 LEU HG H 1 1.339 0.000 . . . . . . A 9 LEU HG . 34366 1 72 . 1 1 9 9 LEU HD11 H 1 0.725 0.000 . . . . . . A 9 LEU HD11 . 34366 1 73 . 1 1 9 9 LEU HD12 H 1 0.725 0.000 . . . . . . A 9 LEU HD12 . 34366 1 74 . 1 1 9 9 LEU HD13 H 1 0.725 0.000 . . . . . . A 9 LEU HD13 . 34366 1 75 . 1 1 9 9 LEU HD21 H 1 0.725 0.000 . . . . . . A 9 LEU HD21 . 34366 1 76 . 1 1 9 9 LEU HD22 H 1 0.725 0.000 . . . . . . A 9 LEU HD22 . 34366 1 77 . 1 1 9 9 LEU HD23 H 1 0.725 0.000 . . . . . . A 9 LEU HD23 . 34366 1 78 . 1 1 10 10 GLY H H 1 8.071 0.000 . . . . . . A 10 GLY H . 34366 1 79 . 1 1 10 10 GLY HA2 H 1 3.829 0.000 . . . . . . A 10 GLY HA2 . 34366 1 80 . 1 1 10 10 GLY HA3 H 1 3.726 0.000 . . . . . . A 10 GLY HA2 . 34366 1 81 . 1 1 11 11 ARG H H 1 7.601 0.000 . . . . . . A 11 ARG H . 34366 1 82 . 1 1 11 11 ARG HA H 1 4.165 0.000 . . . . . . A 11 ARG HA . 34366 1 83 . 1 1 11 11 ARG HB2 H 1 1.954 0.001 . . . . . . A 11 ARG HB2 . 34366 1 84 . 1 1 11 11 ARG HB3 H 1 1.954 0.001 . . . . . . A 11 ARG HB3 . 34366 1 85 . 1 1 11 11 ARG HG2 H 1 1.700 0.000 . . . . . . A 11 ARG HG2 . 34366 1 86 . 1 1 11 11 ARG HG3 H 1 1.604 0.001 . . . . . . A 11 ARG HG3 . 34366 1 87 . 1 1 11 11 ARG HD2 H 1 3.247 0.000 . . . . . . A 11 ARG HD2 . 34366 1 88 . 1 1 11 11 ARG HD3 H 1 3.169 0.000 . . . . . . A 11 ARG HD3 . 34366 1 89 . 1 1 11 11 ARG HE H 1 7.270 0.000 . . . . . . A 11 ARG HE . 34366 1 90 . 1 1 12 12 ILE H H 1 7.603 0.000 . . . . . . A 12 ILE H . 34366 1 91 . 1 1 12 12 ILE HA H 1 3.932 0.000 . . . . . . A 12 ILE HA . 34366 1 92 . 1 1 12 12 ILE HB H 1 1.728 0.000 . . . . . . A 12 ILE HB . 34366 1 93 . 1 1 12 12 ILE HG12 H 1 1.273 0.000 . . . . . . A 12 ILE HG12 . 34366 1 94 . 1 1 12 12 ILE HG13 H 1 0.994 0.000 . . . . . . A 12 ILE HG13 . 34366 1 95 . 1 1 12 12 ILE HG21 H 1 0.746 0.000 . . . . . . A 12 ILE HG21 . 34366 1 96 . 1 1 12 12 ILE HG22 H 1 0.746 0.000 . . . . . . A 12 ILE HG22 . 34366 1 97 . 1 1 12 12 ILE HG23 H 1 0.746 0.000 . . . . . . A 12 ILE HG23 . 34366 1 98 . 1 1 12 12 ILE HD11 H 1 0.588 0.000 . . . . . . A 12 ILE HD11 . 34366 1 99 . 1 1 12 12 ILE HD12 H 1 0.588 0.000 . . . . . . A 12 ILE HD12 . 34366 1 100 . 1 1 12 12 ILE HD13 H 1 0.588 0.000 . . . . . . A 12 ILE HD13 . 34366 1 101 . 1 1 13 13 LEU H H 1 8.020 0.000 . . . . . . A 13 LEU H . 34366 1 102 . 1 1 13 13 LEU HA H 1 4.249 0.000 . . . . . . A 13 LEU HA . 34366 1 103 . 1 1 13 13 LEU HB2 H 1 1.696 0.000 . . . . . . A 13 LEU HB2 . 34366 1 104 . 1 1 13 13 LEU HB3 H 1 1.696 0.000 . . . . . . A 13 LEU HB3 . 34366 1 105 . 1 1 13 13 LEU HG H 1 1.531 0.000 . . . . . . A 13 LEU HG . 34366 1 106 . 1 1 13 13 LEU HD11 H 1 0.845 0.000 . . . . . . A 13 LEU HD11 . 34366 1 107 . 1 1 13 13 LEU HD12 H 1 0.845 0.000 . . . . . . A 13 LEU HD12 . 34366 1 108 . 1 1 13 13 LEU HD13 H 1 0.845 0.000 . . . . . . A 13 LEU HD13 . 34366 1 109 . 1 1 13 13 LEU HD21 H 1 0.845 0.000 . . . . . . A 13 LEU HD21 . 34366 1 110 . 1 1 13 13 LEU HD22 H 1 0.845 0.000 . . . . . . A 13 LEU HD22 . 34366 1 111 . 1 1 13 13 LEU HD23 H 1 0.845 0.000 . . . . . . A 13 LEU HD23 . 34366 1 112 . 1 1 14 14 NH2 HN1 H 1 6.985 0.000 . . . . . . A 14 NH2 HN1 . 34366 1 stop_ save_