################################### # 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 34404 _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 '2D 1H-1H TOCSY' . . . 34404 1 2 '2D 1H-1H NOESY' . . . 34404 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 $software_1 . . 34404 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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 2 2 TRP H H 1 8.020 0.020 . 1 . . . . A 2 TRP H . 34404 1 2 . 1 . 1 2 2 TRP HA H 1 4.286 0.020 . 1 . . . . A 2 TRP HA . 34404 1 3 . 1 . 1 2 2 TRP HB2 H 1 3.278 0.020 . 1 . . . . A 2 TRP HB2 . 34404 1 4 . 1 . 1 2 2 TRP HB3 H 1 3.278 0.020 . 1 . . . . A 2 TRP HB3 . 34404 1 5 . 1 . 1 3 3 GLY H H 1 8.561 0.020 . 1 . . . . A 3 GLY H . 34404 1 6 . 1 . 1 3 3 GLY HA2 H 1 3.751 0.020 . 1 . . . . A 3 GLY HA2 . 34404 1 7 . 1 . 1 3 3 GLY HA3 H 1 3.751 0.020 . 1 . . . . A 3 GLY HA3 . 34404 1 8 . 1 . 1 4 4 SER H H 1 8.487 0.020 . 1 . . . . A 4 SER H . 34404 1 9 . 1 . 1 4 4 SER HA H 1 3.958 0.020 . 1 . . . . A 4 SER HA . 34404 1 10 . 1 . 1 4 4 SER HB2 H 1 3.806 0.020 . 1 . . . . A 4 SER HB2 . 34404 1 11 . 1 . 1 4 4 SER HB3 H 1 3.806 0.020 . 1 . . . . A 4 SER HB3 . 34404 1 12 . 1 . 1 5 5 PHE H H 1 8.210 0.020 . 1 . . . . A 5 PHE H . 34404 1 13 . 1 . 1 5 5 PHE HA H 1 4.280 0.020 . 1 . . . . A 5 PHE HA . 34404 1 14 . 1 . 1 5 5 PHE HB2 H 1 3.097 0.020 . 1 . . . . A 5 PHE HB2 . 34404 1 15 . 1 . 1 5 5 PHE HB3 H 1 3.097 0.020 . 1 . . . . A 5 PHE HB3 . 34404 1 16 . 1 . 1 6 6 PHE H H 1 8.196 0.020 . 1 . . . . A 6 PHE H . 34404 1 17 . 1 . 1 6 6 PHE HA H 1 4.265 0.020 . 1 . . . . A 6 PHE HA . 34404 1 18 . 1 . 1 6 6 PHE HB2 H 1 3.003 0.020 . 1 . . . . A 6 PHE HB2 . 34404 1 19 . 1 . 1 6 6 PHE HB3 H 1 3.003 0.020 . 1 . . . . A 6 PHE HB3 . 34404 1 20 . 1 . 1 7 7 ARG H H 1 7.779 0.020 . 1 . . . . A 7 ARG H . 34404 1 21 . 1 . 1 7 7 ARG HA H 1 4.091 0.020 . 1 . . . . A 7 ARG HA . 34404 1 22 . 1 . 1 7 7 ARG HD2 H 1 3.145 0.020 . 1 . . . . A 7 ARG HD2 . 34404 1 23 . 1 . 1 7 7 ARG HD3 H 1 3.145 0.020 . 1 . . . . A 7 ARG HD3 . 34404 1 24 . 1 . 1 9 9 ALA H H 1 8.043 0.020 . 1 . . . . A 9 ALA H . 34404 1 25 . 1 . 1 9 9 ALA HA H 1 4.018 0.020 . 1 . . . . A 9 ALA HA . 34404 1 26 . 1 . 1 9 9 ALA HB1 H 1 1.387 0.020 . 1 . . . . A 9 ALA HB1 . 34404 1 27 . 1 . 1 9 9 ALA HB2 H 1 1.387 0.020 . 1 . . . . A 9 ALA HB2 . 34404 1 28 . 1 . 1 9 9 ALA HB3 H 1 1.387 0.020 . 1 . . . . A 9 ALA HB3 . 34404 1 29 . 1 . 1 10 10 ALA H H 1 8.417 0.020 . 1 . . . . A 10 ALA H . 34404 1 30 . 1 . 1 10 10 ALA HA H 1 4.117 0.020 . 1 . . . . A 10 ALA HA . 34404 1 31 . 1 . 1 10 10 ALA HB1 H 1 1.547 0.020 . 1 . . . . A 10 ALA HB1 . 34404 1 32 . 1 . 1 10 10 ALA HB2 H 1 1.547 0.020 . 1 . . . . A 10 ALA HB2 . 34404 1 33 . 1 . 1 10 10 ALA HB3 H 1 1.547 0.020 . 1 . . . . A 10 ALA HB3 . 34404 1 34 . 1 . 1 12 12 VAL H H 1 8.003 0.020 . 1 . . . . A 12 VAL H . 34404 1 35 . 1 . 1 12 12 VAL HA H 1 3.921 0.020 . 1 . . . . A 12 VAL HA . 34404 1 36 . 1 . 1 12 12 VAL HB H 1 2.189 0.020 . 1 . . . . A 12 VAL HB . 34404 1 37 . 1 . 1 12 12 VAL HG11 H 1 1.040 0.020 . 2 . . . . A 12 VAL HG11 . 34404 1 38 . 1 . 1 12 12 VAL HG12 H 1 1.040 0.020 . 2 . . . . A 12 VAL HG12 . 34404 1 39 . 1 . 1 12 12 VAL HG13 H 1 1.040 0.020 . 2 . . . . A 12 VAL HG13 . 34404 1 40 . 1 . 1 12 12 VAL HG21 H 1 0.970 0.020 . 2 . . . . A 12 VAL HG21 . 34404 1 41 . 1 . 1 12 12 VAL HG22 H 1 0.970 0.020 . 2 . . . . A 12 VAL HG22 . 34404 1 42 . 1 . 1 12 12 VAL HG23 H 1 0.970 0.020 . 2 . . . . A 12 VAL HG23 . 34404 1 43 . 1 . 1 13 13 GLY H H 1 8.599 0.020 . 1 . . . . A 13 GLY H . 34404 1 44 . 1 . 1 13 13 GLY HA2 H 1 3.741 0.020 . 1 . . . . A 13 GLY HA2 . 34404 1 45 . 1 . 1 13 13 GLY HA3 H 1 3.741 0.020 . 1 . . . . A 13 GLY HA3 . 34404 1 46 . 1 . 1 14 14 ARG H H 1 8.223 0.020 . 1 . . . . A 14 ARG H . 34404 1 47 . 1 . 1 14 14 ARG HA H 1 3.972 0.020 . 1 . . . . A 14 ARG HA . 34404 1 48 . 1 . 1 15 15 HIS H H 1 7.940 0.020 . 1 . . . . A 15 HIS H . 34404 1 49 . 1 . 1 15 15 HIS HA H 1 4.520 0.020 . 1 . . . . A 15 HIS HA . 34404 1 50 . 1 . 1 15 15 HIS HB2 H 1 3.379 0.020 . 2 . . . . A 15 HIS HB2 . 34404 1 51 . 1 . 1 15 15 HIS HB3 H 1 3.337 0.020 . 2 . . . . A 15 HIS HB3 . 34404 1 52 . 1 . 1 16 16 VAL H H 1 8.402 0.020 . 1 . . . . A 16 VAL H . 34404 1 53 . 1 . 1 16 16 VAL HA H 1 3.829 0.020 . 1 . . . . A 16 VAL HA . 34404 1 54 . 1 . 1 16 16 VAL HB H 1 2.168 0.020 . 1 . . . . A 16 VAL HB . 34404 1 55 . 1 . 1 16 16 VAL HG11 H 1 1.041 0.020 . 2 . . . . A 16 VAL HG11 . 34404 1 56 . 1 . 1 16 16 VAL HG12 H 1 1.041 0.020 . 2 . . . . A 16 VAL HG12 . 34404 1 57 . 1 . 1 16 16 VAL HG13 H 1 1.041 0.020 . 2 . . . . A 16 VAL HG13 . 34404 1 58 . 1 . 1 16 16 VAL HG21 H 1 0.962 0.020 . 2 . . . . A 16 VAL HG21 . 34404 1 59 . 1 . 1 16 16 VAL HG22 H 1 0.962 0.020 . 2 . . . . A 16 VAL HG22 . 34404 1 60 . 1 . 1 16 16 VAL HG23 H 1 0.962 0.020 . 2 . . . . A 16 VAL HG23 . 34404 1 61 . 1 . 1 17 17 GLY H H 1 8.003 0.020 . 1 . . . . A 17 GLY H . 34404 1 62 . 1 . 1 17 17 GLY HA2 H 1 3.921 0.020 . 1 . . . . A 17 GLY HA2 . 34404 1 63 . 1 . 1 17 17 GLY HA3 H 1 3.921 0.020 . 1 . . . . A 17 GLY HA3 . 34404 1 64 . 1 . 1 18 18 ARG H H 1 8.100 0.020 . 1 . . . . A 18 ARG H . 34404 1 65 . 1 . 1 18 18 ARG HA H 1 4.071 0.020 . 1 . . . . A 18 ARG HA . 34404 1 66 . 1 . 1 18 18 ARG HB2 H 1 1.797 0.020 . 1 . . . . A 18 ARG HB2 . 34404 1 67 . 1 . 1 18 18 ARG HB3 H 1 1.797 0.020 . 1 . . . . A 18 ARG HB3 . 34404 1 68 . 1 . 1 20 20 ALA H H 1 8.169 0.020 . 1 . . . . A 20 ALA H . 34404 1 69 . 1 . 1 20 20 ALA HA H 1 3.962 0.020 . 1 . . . . A 20 ALA HA . 34404 1 70 . 1 . 1 20 20 ALA HB1 H 1 1.214 0.020 . 1 . . . . A 20 ALA HB1 . 34404 1 71 . 1 . 1 20 20 ALA HB2 H 1 1.214 0.020 . 1 . . . . A 20 ALA HB2 . 34404 1 72 . 1 . 1 20 20 ALA HB3 H 1 1.214 0.020 . 1 . . . . A 20 ALA HB3 . 34404 1 73 . 1 . 1 21 21 LEU H H 1 8.293 0.020 . 1 . . . . A 21 LEU H . 34404 1 74 . 1 . 1 21 21 LEU HA H 1 4.141 0.020 . 1 . . . . A 21 LEU HA . 34404 1 75 . 1 . 1 21 21 LEU HB2 H 1 1.798 0.020 . 1 . . . . A 21 LEU HB2 . 34404 1 76 . 1 . 1 21 21 LEU HB3 H 1 1.798 0.020 . 1 . . . . A 21 LEU HB3 . 34404 1 77 . 1 . 1 21 21 LEU HD11 H 1 0.932 0.020 . 1 . . . . A 21 LEU HD11 . 34404 1 78 . 1 . 1 21 21 LEU HD12 H 1 0.932 0.020 . 1 . . . . A 21 LEU HD12 . 34404 1 79 . 1 . 1 21 21 LEU HD13 H 1 0.932 0.020 . 1 . . . . A 21 LEU HD13 . 34404 1 80 . 1 . 1 21 21 LEU HD21 H 1 0.932 0.020 . 1 . . . . A 21 LEU HD21 . 34404 1 81 . 1 . 1 21 21 LEU HD22 H 1 0.932 0.020 . 1 . . . . A 21 LEU HD22 . 34404 1 82 . 1 . 1 21 21 LEU HD23 H 1 0.932 0.020 . 1 . . . . A 21 LEU HD23 . 34404 1 83 . 1 . 1 22 22 THR H H 1 8.314 0.020 . 1 . . . . A 22 THR H . 34404 1 84 . 1 . 1 22 22 THR HA H 1 4.274 0.020 . 1 . . . . A 22 THR HA . 34404 1 85 . 1 . 1 22 22 THR HB H 1 3.921 0.020 . 1 . . . . A 22 THR HB . 34404 1 86 . 1 . 1 22 22 THR HG21 H 1 1.260 0.020 . 1 . . . . A 22 THR HG1 . 34404 1 87 . 1 . 1 22 22 THR HG22 H 1 1.260 0.020 . 1 . . . . A 22 THR HG1 . 34404 1 88 . 1 . 1 22 22 THR HG23 H 1 1.260 0.020 . 1 . . . . A 22 THR HG1 . 34404 1 89 . 1 . 1 23 23 HIS H H 1 8.495 0.020 . 1 . . . . A 23 HIS H . 34404 1 90 . 1 . 1 23 23 HIS HA H 1 4.531 0.020 . 1 . . . . A 23 HIS HA . 34404 1 91 . 1 . 1 23 23 HIS HB2 H 1 3.359 0.020 . 2 . . . . A 23 HIS HB2 . 34404 1 92 . 1 . 1 23 23 HIS HB3 H 1 3.214 0.020 . 2 . . . . A 23 HIS HB3 . 34404 1 93 . 1 . 1 24 24 TYR H H 1 8.017 0.020 . 1 . . . . A 24 TYR H . 34404 1 94 . 1 . 1 24 24 TYR HA H 1 4.196 0.020 . 1 . . . . A 24 TYR HA . 34404 1 95 . 1 . 1 25 25 LEU H H 1 8.160 0.020 . 1 . . . . A 25 LEU H . 34404 1 96 . 1 . 1 25 25 LEU HA H 1 4.165 0.020 . 1 . . . . A 25 LEU HA . 34404 1 97 . 1 . 1 25 25 LEU HB2 H 1 1.800 0.020 . 1 . . . . A 25 LEU HB2 . 34404 1 98 . 1 . 1 25 25 LEU HB3 H 1 1.800 0.020 . 1 . . . . A 25 LEU HB3 . 34404 1 99 . 1 . 1 25 25 LEU HG H 1 1.589 0.020 . 1 . . . . A 25 LEU HG . 34404 1 100 . 1 . 1 25 25 LEU HD11 H 1 0.932 0.020 . 1 . . . . A 25 LEU HD11 . 34404 1 101 . 1 . 1 25 25 LEU HD12 H 1 0.932 0.020 . 1 . . . . A 25 LEU HD12 . 34404 1 102 . 1 . 1 25 25 LEU HD13 H 1 0.932 0.020 . 1 . . . . A 25 LEU HD13 . 34404 1 103 . 1 . 1 25 25 LEU HD21 H 1 0.932 0.020 . 1 . . . . A 25 LEU HD21 . 34404 1 104 . 1 . 1 25 25 LEU HD22 H 1 0.932 0.020 . 1 . . . . A 25 LEU HD22 . 34404 1 105 . 1 . 1 25 25 LEU HD23 H 1 0.932 0.020 . 1 . . . . A 25 LEU HD23 . 34404 1 stop_ save_