################################### # 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 34273 _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' . . . 34273 1 2 '2D 1H-1H NOESY' . . . 34273 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 1 1 PHE HA H 1 4.476 0.020 . . . . . . A 1 PHE HA . 34273 1 2 . 1 . 1 1 1 PHE HB2 H 1 3.231 0.020 . . . . . . A 1 PHE HB2 . 34273 1 3 . 1 . 1 1 1 PHE HB3 H 1 3.231 0.020 . . . . . . A 1 PHE HB3 . 34273 1 4 . 1 . 1 2 2 LEU H H 1 7.671 0.020 . . . . . . A 2 LEU H . 34273 1 5 . 1 . 1 2 2 LEU HA H 1 4.566 0.020 . . . . . . A 2 LEU HA . 34273 1 6 . 1 . 1 2 2 LEU HB2 H 1 1.645 0.020 . . . . . . A 2 LEU HB2 . 34273 1 7 . 1 . 1 2 2 LEU HB3 H 1 1.645 0.020 . . . . . . A 2 LEU HB3 . 34273 1 8 . 1 . 1 2 2 LEU HG H 1 1.545 0.020 . . . . . . A 2 LEU HG . 34273 1 9 . 1 . 1 3 3 PRO HA H 1 4.572 0.020 . . . . . . A 3 PRO HA . 34273 1 10 . 1 . 1 3 3 PRO HB2 H 1 2.270 0.020 . . . . . . A 3 PRO HB2 . 34273 1 11 . 1 . 1 3 3 PRO HB3 H 1 2.202 0.020 . . . . . . A 3 PRO HB3 . 34273 1 12 . 1 . 1 3 3 PRO HG2 H 1 2.105 0.020 . . . . . . A 3 PRO HG2 . 34273 1 13 . 1 . 1 3 3 PRO HG3 H 1 2.105 0.020 . . . . . . A 3 PRO HG3 . 34273 1 14 . 1 . 1 3 3 PRO HD2 H 1 3.832 0.020 . . . . . . A 3 PRO HD2 . 34273 1 15 . 1 . 1 3 3 PRO HD3 H 1 3.832 0.020 . . . . . . A 3 PRO HD3 . 34273 1 16 . 1 . 1 4 4 ILE H H 1 8.287 0.020 . . . . . . A 4 ILE H . 34273 1 17 . 1 . 1 4 4 ILE HA H 1 3.996 0.020 . . . . . . A 4 ILE HA . 34273 1 18 . 1 . 1 4 4 ILE HB H 1 2.065 0.020 . . . . . . A 4 ILE HB . 34273 1 19 . 1 . 1 4 4 ILE HG12 H 1 1.549 0.020 . . . . . . A 4 ILE HG12 . 34273 1 20 . 1 . 1 4 4 ILE HG13 H 1 1.344 0.020 . . . . . . A 4 ILE HG13 . 34273 1 21 . 1 . 1 4 4 ILE HG21 H 1 0.942 0.020 . . . . . . A 4 ILE HG21 . 34273 1 22 . 1 . 1 4 4 ILE HG22 H 1 0.942 0.020 . . . . . . A 4 ILE HG22 . 34273 1 23 . 1 . 1 4 4 ILE HG23 H 1 0.942 0.020 . . . . . . A 4 ILE HG23 . 34273 1 24 . 1 . 1 5 5 VAL H H 1 7.803 0.020 . . . . . . A 5 VAL H . 34273 1 25 . 1 . 1 5 5 VAL HA H 1 3.564 0.020 . . . . . . A 5 VAL HA . 34273 1 26 . 1 . 1 5 5 VAL HB H 1 2.241 0.020 . . . . . . A 5 VAL HB . 34273 1 27 . 1 . 1 5 5 VAL HG11 H 1 1.086 0.020 . . . . . . A 5 VAL HG11 . 34273 1 28 . 1 . 1 5 5 VAL HG12 H 1 1.086 0.020 . . . . . . A 5 VAL HG12 . 34273 1 29 . 1 . 1 5 5 VAL HG13 H 1 1.086 0.020 . . . . . . A 5 VAL HG13 . 34273 1 30 . 1 . 1 5 5 VAL HG21 H 1 0.935 0.020 . . . . . . A 5 VAL HG21 . 34273 1 31 . 1 . 1 5 5 VAL HG22 H 1 0.935 0.020 . . . . . . A 5 VAL HG22 . 34273 1 32 . 1 . 1 5 5 VAL HG23 H 1 0.935 0.020 . . . . . . A 5 VAL HG23 . 34273 1 33 . 1 . 1 6 6 GLY H H 1 7.936 0.020 . . . . . . A 6 GLY H . 34273 1 34 . 1 . 1 6 6 GLY HA3 H 1 3.955 0.020 . . . . . . A 6 GLY HA3 . 34273 1 35 . 1 . 1 7 7 LEU H H 1 7.767 0.020 . . . . . . A 7 LEU H . 34273 1 36 . 1 . 1 7 7 LEU HA H 1 4.211 0.020 . . . . . . A 7 LEU HA . 34273 1 37 . 1 . 1 7 7 LEU HB2 H 1 1.811 0.020 . . . . . . A 7 LEU HB2 . 34273 1 38 . 1 . 1 7 7 LEU HB3 H 1 1.811 0.020 . . . . . . A 7 LEU HB3 . 34273 1 39 . 1 . 1 7 7 LEU HG H 1 1.614 0.020 . . . . . . A 7 LEU HG . 34273 1 40 . 1 . 1 7 7 LEU HD11 H 1 0.930 0.020 . . . . . . A 7 LEU HD11 . 34273 1 41 . 1 . 1 7 7 LEU HD12 H 1 0.930 0.020 . . . . . . A 7 LEU HD12 . 34273 1 42 . 1 . 1 7 7 LEU HD13 H 1 0.930 0.020 . . . . . . A 7 LEU HD13 . 34273 1 43 . 1 . 1 7 7 LEU HD21 H 1 0.930 0.020 . . . . . . A 7 LEU HD21 . 34273 1 44 . 1 . 1 7 7 LEU HD22 H 1 0.930 0.020 . . . . . . A 7 LEU HD22 . 34273 1 45 . 1 . 1 7 7 LEU HD23 H 1 0.930 0.020 . . . . . . A 7 LEU HD23 . 34273 1 46 . 1 . 1 8 8 LEU H H 1 8.264 0.020 . . . . . . A 8 LEU H . 34273 1 47 . 1 . 1 8 8 LEU HA H 1 4.013 0.020 . . . . . . A 8 LEU HA . 34273 1 48 . 1 . 1 8 8 LEU HB2 H 1 1.939 0.020 . . . . . . A 8 LEU HB2 . 34273 1 49 . 1 . 1 8 8 LEU HB3 H 1 1.939 0.020 . . . . . . A 8 LEU HB3 . 34273 1 50 . 1 . 1 8 8 LEU HG H 1 1.531 0.020 . . . . . . A 8 LEU HG . 34273 1 51 . 1 . 1 9 9 LYS H H 1 8.460 0.020 . . . . . . A 9 LYS H . 34273 1 52 . 1 . 1 9 9 LYS HA H 1 3.865 0.020 . . . . . . A 9 LYS HA . 34273 1 53 . 1 . 1 9 9 LYS HB2 H 1 1.896 0.020 . . . . . . A 9 LYS HB2 . 34273 1 54 . 1 . 1 9 9 LYS HB3 H 1 1.896 0.020 . . . . . . A 9 LYS HB3 . 34273 1 55 . 1 . 1 9 9 LYS HG2 H 1 1.407 0.020 . . . . . . A 9 LYS HG2 . 34273 1 56 . 1 . 1 9 9 LYS HG3 H 1 1.407 0.020 . . . . . . A 9 LYS HG3 . 34273 1 57 . 1 . 1 9 9 LYS HD2 H 1 1.661 0.020 . . . . . . A 9 LYS HD2 . 34273 1 58 . 1 . 1 9 9 LYS HD3 H 1 1.661 0.020 . . . . . . A 9 LYS HD3 . 34273 1 59 . 1 . 1 9 9 LYS HE2 H 1 2.914 0.020 . . . . . . A 9 LYS HE2 . 34273 1 60 . 1 . 1 9 9 LYS HE3 H 1 2.914 0.020 . . . . . . A 9 LYS HE3 . 34273 1 61 . 1 . 1 9 9 LYS HZ1 H 1 7.474 0.020 . . . . . . A 9 LYS HZ1 . 34273 1 62 . 1 . 1 9 9 LYS HZ2 H 1 7.474 0.020 . . . . . . A 9 LYS HZ2 . 34273 1 63 . 1 . 1 9 9 LYS HZ3 H 1 7.474 0.020 . . . . . . A 9 LYS HZ3 . 34273 1 64 . 1 . 1 10 10 SER H H 1 7.783 0.020 . . . . . . A 10 SER H . 34273 1 65 . 1 . 1 10 10 SER HA H 1 4.232 0.020 . . . . . . A 10 SER HA . 34273 1 66 . 1 . 1 10 10 SER HB2 H 1 4.053 0.020 . . . . . . A 10 SER HB2 . 34273 1 67 . 1 . 1 10 10 SER HB3 H 1 4.053 0.020 . . . . . . A 10 SER HB3 . 34273 1 68 . 1 . 1 11 11 LEU HA H 1 4.022 0.020 . . . . . . A 11 LEU HA . 34273 1 69 . 1 . 1 11 11 LEU HD11 H 1 0.868 0.020 . . . . . . A 11 LEU HD11 . 34273 1 70 . 1 . 1 11 11 LEU HD12 H 1 0.868 0.020 . . . . . . A 11 LEU HD12 . 34273 1 71 . 1 . 1 11 11 LEU HD13 H 1 0.868 0.020 . . . . . . A 11 LEU HD13 . 34273 1 72 . 1 . 1 11 11 LEU HD21 H 1 0.868 0.020 . . . . . . A 11 LEU HD21 . 34273 1 73 . 1 . 1 11 11 LEU HD22 H 1 0.868 0.020 . . . . . . A 11 LEU HD22 . 34273 1 74 . 1 . 1 11 11 LEU HD23 H 1 0.868 0.020 . . . . . . A 11 LEU HD23 . 34273 1 75 . 1 . 1 12 12 LEU HA H 1 4.244 0.020 . . . . . . A 12 LEU HA . 34273 1 76 . 1 . 1 12 12 LEU HB2 H 1 1.930 0.020 . . . . . . A 12 LEU HB2 . 34273 1 77 . 1 . 1 12 12 LEU HB3 H 1 1.930 0.020 . . . . . . A 12 LEU HB3 . 34273 1 78 . 1 . 1 13 13 LYS H H 1 7.874 0.020 . . . . . . A 13 LYS H . 34273 1 79 . 1 . 1 13 13 LYS HA H 1 4.233 0.020 . . . . . . A 13 LYS HA . 34273 1 80 . 1 . 1 13 13 LYS HB2 H 1 1.887 0.020 . . . . . . A 13 LYS HB2 . 34273 1 81 . 1 . 1 13 13 LYS HB3 H 1 1.887 0.020 . . . . . . A 13 LYS HB3 . 34273 1 82 . 1 . 1 13 13 LYS HG2 H 1 1.569 0.020 . . . . . . A 13 LYS HG2 . 34273 1 83 . 1 . 1 13 13 LYS HG3 H 1 1.487 0.020 . . . . . . A 13 LYS HG3 . 34273 1 84 . 1 . 1 13 13 LYS HD2 H 1 1.701 0.020 . . . . . . A 13 LYS HD2 . 34273 1 85 . 1 . 1 13 13 LYS HD3 H 1 1.701 0.020 . . . . . . A 13 LYS HD3 . 34273 1 86 . 1 . 1 13 13 LYS HE2 H 1 3.027 0.020 . . . . . . A 13 LYS HE2 . 34273 1 87 . 1 . 1 13 13 LYS HE3 H 1 3.027 0.020 . . . . . . A 13 LYS HE3 . 34273 1 stop_ save_