################################### # 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 20091 _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' . . . 20091 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 PHE H H 1 8.490 0.013 . 1 . . . . 1 PHE H . 20091 1 2 . 1 1 1 1 PHE HA H 1 4.480 0.013 . 1 . . . . 1 PHE HA . 20091 1 3 . 1 1 1 1 PHE HB2 H 1 3.661 0.013 . 2 . . . . 1 PHE HB2 . 20091 1 4 . 1 1 1 1 PHE HB3 H 1 3.532 0.013 . 2 . . . . 1 PHE HB3 . 20091 1 5 . 1 1 2 2 LYS H H 1 8.431 0.013 . 1 . . . . 2 LYS H . 20091 1 6 . 1 1 2 2 LYS HA H 1 3.622 0.013 . 1 . . . . 2 LYS HA . 20091 1 7 . 1 1 2 2 LYS HB2 H 1 1.821 0.013 . 2 . . . . 2 LYS HB2 . 20091 1 8 . 1 1 2 2 LYS HB3 H 1 1.718 0.013 . 2 . . . . 2 LYS HB3 . 20091 1 9 . 1 1 2 2 LYS HD2 H 1 1.622 0.013 . 2 . . . . 2 LYS HD2 . 20091 1 10 . 1 1 2 2 LYS HD3 H 1 1.488 0.013 . 2 . . . . 2 LYS HD3 . 20091 1 11 . 1 1 2 2 LYS HE2 H 1 3.384 0.013 . 1 . . . . 2 LYS HE2 . 20091 1 12 . 1 1 2 2 LYS HG2 H 1 1.148 0.013 . 2 . . . . 2 LYS HG2 . 20091 1 13 . 1 1 2 2 LYS HG3 H 1 1.148 0.013 . 2 . . . . 2 LYS HG3 . 20091 1 14 . 1 1 2 2 LYS HZ1 H 1 3.757 0.013 . 1 . . . . 2 LYS QZ . 20091 1 15 . 1 1 2 2 LYS HZ2 H 1 3.757 0.013 . 1 . . . . 2 LYS QZ . 20091 1 16 . 1 1 2 2 LYS HZ3 H 1 3.757 0.013 . 1 . . . . 2 LYS QZ . 20091 1 17 . 1 1 3 3 ASP H H 1 8.129 0.013 . 1 . . . . 3 ASP H . 20091 1 18 . 1 1 3 3 ASP HA H 1 4.347 0.013 . 1 . . . . 3 ASP HA . 20091 1 19 . 1 1 3 3 ASP HB2 H 1 2.770 0.013 . 2 . . . . 3 ASP HB2 . 20091 1 20 . 1 1 3 3 ASP HB3 H 1 2.719 0.013 . 2 . . . . 3 ASP HB3 . 20091 1 21 . 1 1 4 4 GLU H H 1 7.624 0.013 . 1 . . . . 4 GLU H . 20091 1 22 . 1 1 4 4 GLU HA H 1 4.001 0.013 . 1 . . . . 4 GLU HA . 20091 1 23 . 1 1 4 4 GLU HB2 H 1 2.436 0.013 . 2 . . . . 4 GLU HB2 . 20091 1 24 . 1 1 4 4 GLU HB3 H 1 2.340 0.013 . 2 . . . . 4 GLU HB3 . 20091 1 25 . 1 1 4 4 GLU HG2 H 1 1.962 0.013 . 2 . . . . 4 GLU HG2 . 20091 1 26 . 1 1 4 4 GLU HG3 H 1 1.924 0.013 . 2 . . . . 4 GLU HG3 . 20091 1 27 . 1 1 5 5 PHE H H 1 8.513 0.013 . 1 . . . . 5 PHE H . 20091 1 28 . 1 1 5 5 PHE HA H 1 3.918 0.013 . 1 . . . . 5 PHE HA . 20091 1 29 . 1 1 5 5 PHE HB2 H 1 2.360 0.013 . 2 . . . . 5 PHE HB2 . 20091 1 30 . 1 1 5 5 PHE HB3 H 1 2.148 0.013 . 2 . . . . 5 PHE HB3 . 20091 1 31 . 1 1 5 5 PHE HD1 H 1 7.149 0.013 . 1 . . . . 5 PHE HD1 . 20091 1 32 . 1 1 5 5 PHE HD2 H 1 7.149 0.013 . 1 . . . . 5 PHE HD2 . 20091 1 33 . 1 1 5 5 PHE HE1 H 1 7.321 0.013 . 1 . . . . 5 PHE HE1 . 20091 1 34 . 1 1 5 5 PHE HE2 H 1 7.321 0.013 . 1 . . . . 5 PHE HE2 . 20091 1 35 . 1 1 5 5 PHE HZ H 1 7.389 0.013 . 1 . . . . 5 PHE HZ . 20091 1 36 . 1 1 6 6 ASP H H 1 8.943 0.013 . 1 . . . . 6 ASP H . 20091 1 37 . 1 1 6 6 ASP HA H 1 4.347 0.013 . 1 . . . . 6 ASP HA . 20091 1 38 . 1 1 6 6 ASP HB2 H 1 2.680 0.013 . 2 . . . . 6 ASP HB2 . 20091 1 39 . 1 1 6 6 ASP HB3 H 1 2.680 0.013 . 2 . . . . 6 ASP HB3 . 20091 1 40 . 1 1 7 7 LYS H H 1 7.508 0.013 . 1 . . . . 7 LYS H . 20091 1 41 . 1 1 7 7 LYS HA H 1 4.097 0.013 . 1 . . . . 7 LYS HA . 20091 1 42 . 1 1 7 7 LYS HB2 H 1 1.949 0.013 . 2 . . . . 7 LYS HB2 . 20091 1 43 . 1 1 7 7 LYS HB3 H 1 1.853 0.013 . 2 . . . . 7 LYS HB3 . 20091 1 44 . 1 1 7 7 LYS HD2 H 1 1.526 0.013 . 2 . . . . 7 LYS HD2 . 20091 1 45 . 1 1 7 7 LYS HD3 H 1 1.334 0.013 . 2 . . . . 7 LYS HD3 . 20091 1 46 . 1 1 7 7 LYS HE2 H 1 2.513 0.013 . 1 . . . . 7 LYS HE2 . 20091 1 47 . 1 1 7 7 LYS HG2 H 1 1.141 0.013 . 2 . . . . 7 LYS HG2 . 20091 1 48 . 1 1 7 7 LYS HG3 H 1 1.141 0.013 . 2 . . . . 7 LYS HG3 . 20091 1 49 . 1 1 7 7 LYS HZ1 H 1 3.635 0.013 . 1 . . . . 7 LYS QZ . 20091 1 50 . 1 1 7 7 LYS HZ2 H 1 3.635 0.013 . 1 . . . . 7 LYS QZ . 20091 1 51 . 1 1 7 7 LYS HZ3 H 1 3.635 0.013 . 1 . . . . 7 LYS QZ . 20091 1 52 . 1 1 8 8 SER H H 1 7.724 0.013 . 1 . . . . 8 SER H . 20091 1 53 . 1 1 8 8 SER HA H 1 4.104 0.013 . 1 . . . . 8 SER HA . 20091 1 54 . 1 1 8 8 SER HB2 H 1 3.873 0.013 . 2 . . . . 8 SER HB2 . 20091 1 55 . 1 1 8 8 SER HB3 H 1 3.873 0.013 . 2 . . . . 8 SER HB3 . 20091 1 56 . 1 1 9 9 ILE H H 1 7.265 0.013 . 1 . . . . 9 ILE H . 20091 1 57 . 1 1 9 9 ILE HA H 1 3.770 0.013 . 1 . . . . 9 ILE HA . 20091 1 58 . 1 1 9 9 ILE HB H 1 1.770 0.013 . 1 . . . . 9 ILE HB . 20091 1 59 . 1 1 9 9 ILE HD11 H 1 0.596 0.013 . 1 . . . . 9 ILE MD . 20091 1 60 . 1 1 9 9 ILE HD12 H 1 0.596 0.013 . 1 . . . . 9 ILE MD . 20091 1 61 . 1 1 9 9 ILE HD13 H 1 0.596 0.013 . 1 . . . . 9 ILE MD . 20091 1 62 . 1 1 9 9 ILE HG12 H 1 1.186 0.013 . 2 . . . . 9 ILE HG12 . 20091 1 63 . 1 1 9 9 ILE HG13 H 1 1.186 0.013 . 2 . . . . 9 ILE HG13 . 20091 1 64 . 1 1 9 9 ILE HG21 H 1 0.750 0.013 . 1 . . . . 9 ILE MG . 20091 1 65 . 1 1 9 9 ILE HG22 H 1 0.750 0.013 . 1 . . . . 9 ILE MG . 20091 1 66 . 1 1 9 9 ILE HG23 H 1 0.750 0.013 . 1 . . . . 9 ILE MG . 20091 1 67 . 1 1 10 10 ARG H H 1 7.541 0.013 . 1 . . . . 10 ARG H . 20091 1 68 . 1 1 10 10 ARG HA H 1 4.110 0.013 . 1 . . . . 10 ARG HA . 20091 1 69 . 1 1 10 10 ARG HB2 H 1 1.872 0.013 . 2 . . . . 10 ARG HB2 . 20091 1 70 . 1 1 10 10 ARG HB3 H 1 1.795 0.013 . 2 . . . . 10 ARG HB3 . 20091 1 71 . 1 1 10 10 ARG HD2 H 1 3.194 0.013 . 2 . . . . 10 ARG HD2 . 20091 1 72 . 1 1 10 10 ARG HD3 H 1 3.167 0.013 . 2 . . . . 10 ARG HD3 . 20091 1 73 . 1 1 10 10 ARG HE H 1 7.292 0.013 . 1 . . . . 10 ARG HE . 20091 1 74 . 1 1 10 10 ARG HG2 H 1 1.725 0.013 . 2 . . . . 10 ARG HG2 . 20091 1 75 . 1 1 10 10 ARG HG3 H 1 1.616 0.013 . 2 . . . . 10 ARG HG3 . 20091 1 76 . 1 1 11 11 ASP H H 1 8.068 0.013 . 1 . . . . 11 ASP H . 20091 1 77 . 1 1 11 11 ASP HA H 1 4.706 0.013 . 1 . . . . 11 ASP HA . 20091 1 78 . 1 1 11 11 ASP HB2 H 1 2.924 0.013 . 2 . . . . 11 ASP HB2 . 20091 1 79 . 1 1 11 11 ASP HB3 H 1 2.642 0.013 . 2 . . . . 11 ASP HB3 . 20091 1 80 . 1 1 12 12 VAL H H 1 7.494 0.013 . 1 . . . . 12 VAL H . 20091 1 81 . 1 1 12 12 VAL HA H 1 4.048 0.013 . 1 . . . . 12 VAL HA . 20091 1 82 . 1 1 12 12 VAL HB H 1 2.150 0.013 . 1 . . . . 12 VAL HB . 20091 1 83 . 1 1 12 12 VAL HG11 H 1 0.978 0.013 . 2 . . . . 12 VAL MG1 . 20091 1 84 . 1 1 12 12 VAL HG12 H 1 0.978 0.013 . 2 . . . . 12 VAL MG1 . 20091 1 85 . 1 1 12 12 VAL HG13 H 1 0.978 0.013 . 2 . . . . 12 VAL MG1 . 20091 1 86 . 1 1 12 12 VAL HG21 H 1 0.978 0.013 . 2 . . . . 12 VAL MG2 . 20091 1 87 . 1 1 12 12 VAL HG22 H 1 0.978 0.013 . 2 . . . . 12 VAL MG2 . 20091 1 88 . 1 1 12 12 VAL HG23 H 1 0.978 0.013 . 2 . . . . 12 VAL MG2 . 20091 1 stop_ save_