################################### # 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 19334 _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' 1 $sample_1 . 19334 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 HA H 1 4.301 0.020 . 1 . . . A 1 PHE HA . 19334 1 2 . 1 1 1 1 PHE HB2 H 1 3.182 0.020 . 2 . . . A 1 PHE HB2 . 19334 1 3 . 1 1 1 1 PHE HB3 H 1 3.182 0.020 . 2 . . . A 1 PHE HB3 . 19334 1 4 . 1 1 2 2 LEU H H 1 8.543 0.020 . 1 . . . A 2 LEU H . 19334 1 5 . 1 1 2 2 LEU HA H 1 4.671 0.020 . 1 . . . A 2 LEU HA . 19334 1 6 . 1 1 2 2 LEU HB2 H 1 1.572 0.020 . 2 . . . A 2 LEU HB2 . 19334 1 7 . 1 1 2 2 LEU HB3 H 1 1.572 0.020 . 2 . . . A 2 LEU HB3 . 19334 1 8 . 1 1 2 2 LEU HG H 1 1.459 0.020 . 1 . . . A 2 LEU HG . 19334 1 9 . 1 1 3 3 PRO HB3 H 1 2.297 0.020 . 2 . . . A 3 PRO HB3 . 19334 1 10 . 1 1 3 3 PRO HD2 H 1 3.628 0.020 . 2 . . . A 3 PRO HD2 . 19334 1 11 . 1 1 4 4 LEU H H 1 8.333 0.020 . 1 . . . A 4 LEU H . 19334 1 12 . 1 1 4 4 LEU HA H 1 4.323 0.020 . 1 . . . A 4 LEU HA . 19334 1 13 . 1 1 4 4 LEU HB2 H 1 1.633 0.020 . 2 . . . A 4 LEU HB2 . 19334 1 14 . 1 1 4 4 LEU HG H 1 1.566 0.020 . 1 . . . A 4 LEU HG . 19334 1 15 . 1 1 4 4 LEU HD11 H 1 0.908 0.020 . 2 . . . A 4 LEU HD11 . 19334 1 16 . 1 1 4 4 LEU HD12 H 1 0.908 0.020 . 2 . . . A 4 LEU HD12 . 19334 1 17 . 1 1 4 4 LEU HD13 H 1 0.908 0.020 . 2 . . . A 4 LEU HD13 . 19334 1 18 . 1 1 4 4 LEU HD21 H 1 0.908 0.020 . 2 . . . A 4 LEU HD21 . 19334 1 19 . 1 1 4 4 LEU HD22 H 1 0.908 0.020 . 2 . . . A 4 LEU HD22 . 19334 1 20 . 1 1 4 4 LEU HD23 H 1 0.908 0.020 . 2 . . . A 4 LEU HD23 . 19334 1 21 . 1 1 5 5 ILE H H 1 8.069 0.020 . 1 . . . A 5 ILE H . 19334 1 22 . 1 1 5 5 ILE HA H 1 4.171 0.020 . 1 . . . A 5 ILE HA . 19334 1 23 . 1 1 5 5 ILE HB H 1 1.866 0.020 . 1 . . . A 5 ILE HB . 19334 1 24 . 1 1 5 5 ILE HG12 H 1 0.916 0.020 . 2 . . . A 5 ILE HG12 . 19334 1 25 . 1 1 5 5 ILE HG21 H 1 1.195 0.020 . 1 . . . A 5 ILE HG21 . 19334 1 26 . 1 1 5 5 ILE HG22 H 1 1.195 0.020 . 1 . . . A 5 ILE HG22 . 19334 1 27 . 1 1 5 5 ILE HG23 H 1 1.195 0.020 . 1 . . . A 5 ILE HG23 . 19334 1 28 . 1 1 6 6 GLY H H 1 8.459 0.020 . 1 . . . A 6 GLY H . 19334 1 29 . 1 1 6 6 GLY HA2 H 1 3.937 0.020 . 1 . . . A 6 GLY HA2 . 19334 1 30 . 1 1 6 6 GLY HA3 H 1 3.937 0.020 . 1 . . . A 6 GLY HA3 . 19334 1 31 . 1 1 7 7 ARG H H 1 8.109 0.020 . 1 . . . A 7 ARG H . 19334 1 32 . 1 1 7 7 ARG HA H 1 4.348 0.020 . 1 . . . A 7 ARG HA . 19334 1 33 . 1 1 7 7 ARG HB2 H 1 1.827 0.020 . 2 . . . A 7 ARG HB2 . 19334 1 34 . 1 1 7 7 ARG HB3 H 1 1.747 0.020 . 2 . . . A 7 ARG HB3 . 19334 1 35 . 1 1 8 8 VAL H H 1 8.255 0.020 . 1 . . . A 8 VAL H . 19334 1 36 . 1 1 8 8 VAL HA H 1 4.084 0.020 . 1 . . . A 8 VAL HA . 19334 1 37 . 1 1 8 8 VAL HB H 1 2.036 0.020 . 1 . . . A 8 VAL HB . 19334 1 38 . 1 1 8 8 VAL HG11 H 1 0.915 0.020 . 2 . . . A 8 VAL HG11 . 19334 1 39 . 1 1 8 8 VAL HG12 H 1 0.915 0.020 . 2 . . . A 8 VAL HG12 . 19334 1 40 . 1 1 8 8 VAL HG13 H 1 0.915 0.020 . 2 . . . A 8 VAL HG13 . 19334 1 41 . 1 1 8 8 VAL HG21 H 1 0.915 0.020 . 2 . . . A 8 VAL HG21 . 19334 1 42 . 1 1 8 8 VAL HG22 H 1 0.915 0.020 . 2 . . . A 8 VAL HG22 . 19334 1 43 . 1 1 8 8 VAL HG23 H 1 0.915 0.020 . 2 . . . A 8 VAL HG23 . 19334 1 44 . 1 1 9 9 LEU H H 1 8.452 0.020 . 1 . . . A 9 LEU H . 19334 1 45 . 1 1 9 9 LEU HA H 1 4.401 0.020 . 1 . . . A 9 LEU HA . 19334 1 46 . 1 1 9 9 LEU HB2 H 1 1.628 0.020 . 2 . . . A 9 LEU HB2 . 19334 1 47 . 1 1 9 9 LEU HB3 H 1 1.628 0.020 . 2 . . . A 9 LEU HB3 . 19334 1 48 . 1 1 9 9 LEU HD11 H 1 0.923 0.020 . 2 . . . A 9 LEU HD11 . 19334 1 49 . 1 1 9 9 LEU HD12 H 1 0.923 0.020 . 2 . . . A 9 LEU HD12 . 19334 1 50 . 1 1 9 9 LEU HD13 H 1 0.923 0.020 . 2 . . . A 9 LEU HD13 . 19334 1 51 . 1 1 9 9 LEU HD21 H 1 0.923 0.020 . 2 . . . A 9 LEU HD21 . 19334 1 52 . 1 1 9 9 LEU HD22 H 1 0.923 0.020 . 2 . . . A 9 LEU HD22 . 19334 1 53 . 1 1 9 9 LEU HD23 H 1 0.923 0.020 . 2 . . . A 9 LEU HD23 . 19334 1 54 . 1 1 10 10 SER H H 1 8.205 0.020 . 1 . . . A 10 SER H . 19334 1 55 . 1 1 10 10 SER HA H 1 4.420 0.020 . 1 . . . A 10 SER HA . 19334 1 56 . 1 1 10 10 SER HB2 H 1 3.867 0.020 . 2 . . . A 10 SER HB2 . 19334 1 57 . 1 1 11 11 GLY H H 1 8.409 0.020 . 1 . . . A 11 GLY H . 19334 1 58 . 1 1 11 11 GLY HA2 H 1 3.952 0.020 . 1 . . . A 11 GLY HA2 . 19334 1 59 . 1 1 11 11 GLY HA3 H 1 3.952 0.020 . 1 . . . A 11 GLY HA3 . 19334 1 60 . 1 1 12 12 ILE H H 1 7.998 0.020 . 1 . . . A 12 ILE H . 19334 1 61 . 1 1 12 12 ILE HA H 1 4.149 0.020 . 1 . . . A 12 ILE HA . 19334 1 62 . 1 1 12 12 ILE HB H 1 1.88 0.020 . 1 . . . A 12 ILE HB . 19334 1 63 . 1 1 12 12 ILE HG12 H 1 0.865 0.020 . 2 . . . A 12 ILE HG12 . 19334 1 64 . 1 1 12 12 ILE HG21 H 1 1.185 0.020 . 1 . . . A 12 ILE HG21 . 19334 1 65 . 1 1 12 12 ILE HG22 H 1 1.185 0.020 . 1 . . . A 12 ILE HG22 . 19334 1 66 . 1 1 12 12 ILE HG23 H 1 1.185 0.020 . 1 . . . A 12 ILE HG23 . 19334 1 67 . 1 1 13 13 LEU H H 1 8.258 0.020 . 1 . . . A 13 LEU H . 19334 1 68 . 1 1 13 13 LEU HA H 1 4.341 0.020 . 1 . . . A 13 LEU HA . 19334 1 69 . 1 1 13 13 LEU HB2 H 1 1.627 0.020 . 2 . . . A 13 LEU HB2 . 19334 1 70 . 1 1 13 13 LEU HB3 H 1 1.627 0.020 . 2 . . . A 13 LEU HB3 . 19334 1 71 . 1 1 13 13 LEU HD11 H 1 0.925 0.020 . 2 . . . A 13 LEU HD11 . 19334 1 72 . 1 1 13 13 LEU HD12 H 1 0.925 0.020 . 2 . . . A 13 LEU HD12 . 19334 1 73 . 1 1 13 13 LEU HD13 H 1 0.925 0.020 . 2 . . . A 13 LEU HD13 . 19334 1 74 . 1 1 13 13 LEU HD21 H 1 0.925 0.020 . 2 . . . A 13 LEU HD21 . 19334 1 75 . 1 1 13 13 LEU HD22 H 1 0.925 0.020 . 2 . . . A 13 LEU HD22 . 19334 1 76 . 1 1 13 13 LEU HD23 H 1 0.925 0.020 . 2 . . . A 13 LEU HD23 . 19334 1 stop_ save_