################################### # 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_chemical_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 7233 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 $sample_1 . 7233 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 2 2 PRO HA H 1 4.451 0.020 . 1 . . . . . . . . 7233 1 2 . 1 1 2 2 PRO HB2 H 1 2.257 0.020 . 1 . . . . . . . . 7233 1 3 . 1 1 2 2 PRO HB3 H 1 2.257 0.020 . 1 . . . . . . . . 7233 1 4 . 1 1 2 2 PRO HG2 H 1 1.945 0.020 . 1 . . . . . . . . 7233 1 5 . 1 1 2 2 PRO HG3 H 1 1.945 0.020 . 1 . . . . . . . . 7233 1 6 . 1 1 2 2 PRO HD2 H 1 3.503 0.020 . 2 . . . . . . . . 7233 1 7 . 1 1 2 2 PRO HD3 H 1 3.538 0.020 . 2 . . . . . . . . 7233 1 8 . 1 1 3 3 SER H H 1 8.406 0.020 . 1 . . . . . . . . 7233 1 9 . 1 1 3 3 SER HA H 1 4.623 0.020 . 1 . . . . . . . . 7233 1 10 . 1 1 3 3 SER HB2 H 1 3.793 0.020 . 2 . . . . . . . . 7233 1 11 . 1 1 3 3 SER HB3 H 1 4.376 0.020 . 2 . . . . . . . . 7233 1 12 . 1 1 4 4 GLN H H 1 8.209 0.020 . 1 . . . . . . . . 7233 1 13 . 1 1 4 4 GLN HA H 1 4.590 0.020 . 1 . . . . . . . . 7233 1 14 . 1 1 4 4 GLN HB2 H 1 1.869 0.020 . 1 . . . . . . . . 7233 1 15 . 1 1 4 4 GLN HB3 H 1 1.869 0.020 . 1 . . . . . . . . 7233 1 16 . 1 1 4 4 GLN HG2 H 1 2.016 0.020 . 2 . . . . . . . . 7233 1 17 . 1 1 4 4 GLN HG3 H 1 2.300 0.020 . 2 . . . . . . . . 7233 1 18 . 1 1 5 5 PRO HA H 1 4.382 0.020 . 1 . . . . . . . . 7233 1 19 . 1 1 5 5 PRO HB2 H 1 1.709 0.020 . 2 . . . . . . . . 7233 1 20 . 1 1 5 5 PRO HB3 H 1 2.159 0.020 . 2 . . . . . . . . 7233 1 21 . 1 1 5 5 PRO HG2 H 1 1.924 0.020 . 1 . . . . . . . . 7233 1 22 . 1 1 5 5 PRO HG3 H 1 1.924 0.020 . 1 . . . . . . . . 7233 1 23 . 1 1 5 5 PRO HD2 H 1 3.586 0.020 . 2 . . . . . . . . 7233 1 24 . 1 1 5 5 PRO HD3 H 1 3.714 0.020 . 2 . . . . . . . . 7233 1 25 . 1 1 6 6 THR H H 1 8.086 0.020 . 1 . . . . . . . . 7233 1 26 . 1 1 6 6 THR HA H 1 4.132 0.020 . 1 . . . . . . . . 7233 1 27 . 1 1 6 6 THR HB H 1 3.978 0.020 . 1 . . . . . . . . 7233 1 28 . 1 1 6 6 THR HG21 H 1 1.023 0.020 . 1 . . . . . . . . 7233 1 29 . 1 1 6 6 THR HG22 H 1 1.023 0.020 . 1 . . . . . . . . 7233 1 30 . 1 1 6 6 THR HG23 H 1 1.023 0.020 . 1 . . . . . . . . 7233 1 31 . 1 1 7 7 TYR H H 1 8.035 0.020 . 1 . . . . . . . . 7233 1 32 . 1 1 7 7 TYR HA H 1 4.724 0.020 . 1 . . . . . . . . 7233 1 33 . 1 1 7 7 TYR HB2 H 1 2.627 0.020 . 2 . . . . . . . . 7233 1 34 . 1 1 7 7 TYR HB3 H 1 2.803 0.020 . 2 . . . . . . . . 7233 1 35 . 1 1 7 7 TYR HD1 H 1 6.970 0.020 . 1 . . . . . . . . 7233 1 36 . 1 1 7 7 TYR HE1 H 1 6.709 0.020 . 1 . . . . . . . . 7233 1 37 . 1 1 7 7 TYR HE2 H 1 6.709 0.020 . 1 . . . . . . . . 7233 1 38 . 1 1 7 7 TYR HD2 H 1 6.970 0.020 . 1 . . . . . . . . 7233 1 39 . 1 1 8 8 PRO HA H 1 4.347 0.020 . 1 . . . . . . . . 7233 1 40 . 1 1 8 8 PRO HB2 H 1 2.188 0.020 . 1 . . . . . . . . 7233 1 41 . 1 1 8 8 PRO HB3 H 1 2.188 0.020 . 1 . . . . . . . . 7233 1 42 . 1 1 8 8 PRO HG2 H 1 1.881 0.020 . 1 . . . . . . . . 7233 1 43 . 1 1 8 8 PRO HG3 H 1 1.881 0.020 . 1 . . . . . . . . 7233 1 44 . 1 1 8 8 PRO HD2 H 1 3.432 0.020 . 2 . . . . . . . . 7233 1 45 . 1 1 8 8 PRO HD3 H 1 3.703 0.020 . 2 . . . . . . . . 7233 1 46 . 1 1 9 9 GLY H H 1 8.117 0.020 . 1 . . . . . . . . 7233 1 47 . 1 1 9 9 GLY HA2 H 1 3.842 0.020 . 1 . . . . . . . . 7233 1 48 . 1 1 9 9 GLY HA3 H 1 3.842 0.020 . 1 . . . . . . . . 7233 1 stop_ save_ ################################### # 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_chemical_shift_set_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_2 _Assigned_chem_shift_list.Entry_ID 7233 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 $sample_1 . 7233 2 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 . 2 2 1 1 PRO HA H 1 4.592 0.020 . 1 . . . . . . . . 7233 2 2 . 2 2 1 1 PRO HB2 H 1 2.109 0.020 . 1 . . . . . . . . 7233 2 3 . 2 2 1 1 PRO HB3 H 1 2.109 0.020 . 1 . . . . . . . . 7233 2 4 . 2 2 1 1 PRO HG2 H 1 1.897 0.020 . 1 . . . . . . . . 7233 2 5 . 2 2 1 1 PRO HG3 H 1 1.897 0.020 . 1 . . . . . . . . 7233 2 6 . 2 2 1 1 PRO HD2 H 1 3.183 0.020 . 2 . . . . . . . . 7233 2 7 . 2 2 1 1 PRO HD3 H 1 3.358 0.020 . 2 . . . . . . . . 7233 2 8 . 2 2 2 2 VAL H H 1 8.338 0.020 . 1 . . . . . . . . 7233 2 9 . 2 2 2 2 VAL HA H 1 3.598 0.020 . 1 . . . . . . . . 7233 2 10 . 2 2 2 2 VAL HB H 1 2.040 0.020 . 1 . . . . . . . . 7233 2 11 . 2 2 2 2 VAL HG11 H 1 0.887 0.020 . 2 . . . . . . . . 7233 2 12 . 2 2 2 2 VAL HG12 H 1 0.887 0.020 . 2 . . . . . . . . 7233 2 13 . 2 2 2 2 VAL HG13 H 1 0.887 0.020 . 2 . . . . . . . . 7233 2 14 . 2 2 2 2 VAL HG21 H 1 0.940 0.020 . 2 . . . . . . . . 7233 2 15 . 2 2 2 2 VAL HG22 H 1 0.940 0.020 . 2 . . . . . . . . 7233 2 16 . 2 2 2 2 VAL HG23 H 1 0.940 0.020 . 2 . . . . . . . . 7233 2 17 . 2 2 3 3 GLU H H 1 8.897 0.020 . 1 . . . . . . . . 7233 2 18 . 2 2 3 3 GLU HA H 1 3.957 0.020 . 1 . . . . . . . . 7233 2 19 . 2 2 3 3 GLU HB2 H 1 1.942 0.020 . 1 . . . . . . . . 7233 2 20 . 2 2 3 3 GLU HB3 H 1 1.942 0.020 . 1 . . . . . . . . 7233 2 21 . 2 2 3 3 GLU HG2 H 1 2.271 0.020 . 1 . . . . . . . . 7233 2 22 . 2 2 3 3 GLU HG3 H 1 2.271 0.020 . 1 . . . . . . . . 7233 2 23 . 2 2 4 4 ASP H H 1 7.756 0.020 . 1 . . . . . . . . 7233 2 24 . 2 2 4 4 ASP HA H 1 4.403 0.020 . 1 . . . . . . . . 7233 2 25 . 2 2 4 4 ASP HB2 H 1 2.479 0.020 . 2 . . . . . . . . 7233 2 26 . 2 2 4 4 ASP HB3 H 1 2.668 0.020 . 2 . . . . . . . . 7233 2 27 . 2 2 5 5 LEU H H 1 7.814 0.020 . 1 . . . . . . . . 7233 2 28 . 2 2 5 5 LEU HA H 1 4.089 0.020 . 1 . . . . . . . . 7233 2 29 . 2 2 5 5 LEU HB2 H 1 1.742 0.020 . 2 . . . . . . . . 7233 2 30 . 2 2 5 5 LEU HB3 H 1 1.914 0.020 . 2 . . . . . . . . 7233 2 31 . 2 2 5 5 LEU HG H 1 1.558 0.020 . 1 . . . . . . . . 7233 2 32 . 2 2 5 5 LEU HD11 H 1 0.813 0.020 . 1 . . . . . . . . 7233 2 33 . 2 2 5 5 LEU HD12 H 1 0.813 0.020 . 1 . . . . . . . . 7233 2 34 . 2 2 5 5 LEU HD13 H 1 0.813 0.020 . 1 . . . . . . . . 7233 2 35 . 2 2 5 5 LEU HD21 H 1 0.813 0.020 . 1 . . . . . . . . 7233 2 36 . 2 2 5 5 LEU HD22 H 1 0.813 0.020 . 1 . . . . . . . . 7233 2 37 . 2 2 5 5 LEU HD23 H 1 0.813 0.020 . 1 . . . . . . . . 7233 2 38 . 2 2 6 6 ILE H H 1 8.116 0.020 . 1 . . . . . . . . 7233 2 39 . 2 2 6 6 ILE HA H 1 3.679 0.020 . 1 . . . . . . . . 7233 2 40 . 2 2 6 6 ILE HB H 1 1.874 0.020 . 1 . . . . . . . . 7233 2 41 . 2 2 6 6 ILE HG21 H 1 0.933 0.020 . 1 . . . . . . . . 7233 2 42 . 2 2 6 6 ILE HG22 H 1 0.933 0.020 . 1 . . . . . . . . 7233 2 43 . 2 2 6 6 ILE HG23 H 1 0.933 0.020 . 1 . . . . . . . . 7233 2 44 . 2 2 6 6 ILE HG12 H 1 1.062 0.020 . 2 . . . . . . . . 7233 2 45 . 2 2 6 6 ILE HG13 H 1 1.694 0.020 . 2 . . . . . . . . 7233 2 46 . 2 2 6 6 ILE HD11 H 1 0.800 0.020 . 1 . . . . . . . . 7233 2 47 . 2 2 6 6 ILE HD12 H 1 0.800 0.020 . 1 . . . . . . . . 7233 2 48 . 2 2 6 6 ILE HD13 H 1 0.800 0.020 . 1 . . . . . . . . 7233 2 49 . 2 2 7 7 ARG H H 1 7.654 0.020 . 1 . . . . . . . . 7233 2 50 . 2 2 7 7 ARG HA H 1 4.078 0.020 . 1 . . . . . . . . 7233 2 51 . 2 2 7 7 ARG HB2 H 1 1.889 0.020 . 1 . . . . . . . . 7233 2 52 . 2 2 7 7 ARG HB3 H 1 1.889 0.020 . 1 . . . . . . . . 7233 2 53 . 2 2 7 7 ARG HG2 H 1 1.541 0.020 . 2 . . . . . . . . 7233 2 54 . 2 2 7 7 ARG HG3 H 1 1.668 0.020 . 2 . . . . . . . . 7233 2 55 . 2 2 7 7 ARG HD2 H 1 3.132 0.020 . 2 . . . . . . . . 7233 2 56 . 2 2 7 7 ARG HD3 H 1 3.196 0.020 . 2 . . . . . . . . 7233 2 57 . 2 2 7 7 ARG HE H 1 7.390 0.020 . 1 . . . . . . . . 7233 2 58 . 2 2 8 8 PHE H H 1 8.105 0.020 . 1 . . . . . . . . 7233 2 59 . 2 2 8 8 PHE HA H 1 4.478 0.020 . 1 . . . . . . . . 7233 2 60 . 2 2 8 8 PHE HB2 H 1 3.234 0.020 . 1 . . . . . . . . 7233 2 61 . 2 2 8 8 PHE HB3 H 1 3.234 0.020 . 1 . . . . . . . . 7233 2 62 . 2 2 8 8 PHE HD1 H 1 7.186 0.020 . 1 . . . . . . . . 7233 2 63 . 2 2 8 8 PHE HE1 H 1 7.156 0.020 . 1 . . . . . . . . 7233 2 64 . 2 2 8 8 PHE HZ H 1 7.097 0.020 . 1 . . . . . . . . 7233 2 65 . 2 2 8 8 PHE HE2 H 1 7.156 0.020 . 1 . . . . . . . . 7233 2 66 . 2 2 8 8 PHE HD2 H 1 7.186 0.020 . 1 . . . . . . . . 7233 2 67 . 2 2 9 9 TYR H H 1 8.482 0.020 . 1 . . . . . . . . 7233 2 68 . 2 2 9 9 TYR HA H 1 3.973 0.020 . 1 . . . . . . . . 7233 2 69 . 2 2 9 9 TYR HB2 H 1 3.080 0.020 . 2 . . . . . . . . 7233 2 70 . 2 2 9 9 TYR HB3 H 1 3.250 0.020 . 2 . . . . . . . . 7233 2 71 . 2 2 9 9 TYR HD1 H 1 6.944 0.020 . 1 . . . . . . . . 7233 2 72 . 2 2 9 9 TYR HE1 H 1 6.684 0.020 . 1 . . . . . . . . 7233 2 73 . 2 2 9 9 TYR HE2 H 1 6.684 0.020 . 1 . . . . . . . . 7233 2 74 . 2 2 9 9 TYR HD2 H 1 6.944 0.020 . 1 . . . . . . . . 7233 2 75 . 2 2 10 10 ASN H H 1 8.509 0.020 . 1 . . . . . . . . 7233 2 76 . 2 2 10 10 ASN HA H 1 4.267 0.020 . 1 . . . . . . . . 7233 2 77 . 2 2 10 10 ASN HB2 H 1 2.747 0.020 . 2 . . . . . . . . 7233 2 78 . 2 2 10 10 ASN HB3 H 1 2.904 0.020 . 2 . . . . . . . . 7233 2 79 . 2 2 10 10 ASN HD21 H 1 6.913 0.020 . 2 . . . . . . . . 7233 2 80 . 2 2 10 10 ASN HD22 H 1 7.423 0.020 . 2 . . . . . . . . 7233 2 81 . 2 2 11 11 ASP H H 1 8.331 0.020 . 1 . . . . . . . . 7233 2 82 . 2 2 11 11 ASP HA H 1 4.402 0.020 . 1 . . . . . . . . 7233 2 83 . 2 2 11 11 ASP HB2 H 1 2.587 0.020 . 2 . . . . . . . . 7233 2 84 . 2 2 11 11 ASP HB3 H 1 3.012 0.020 . 2 . . . . . . . . 7233 2 85 . 2 2 12 12 LEU H H 1 8.198 0.020 . 1 . . . . . . . . 7233 2 86 . 2 2 12 12 LEU HA H 1 3.995 0.020 . 1 . . . . . . . . 7233 2 87 . 2 2 12 12 LEU HB2 H 1 1.587 0.020 . 1 . . . . . . . . 7233 2 88 . 2 2 12 12 LEU HB3 H 1 1.587 0.020 . 1 . . . . . . . . 7233 2 89 . 2 2 12 12 LEU HG H 1 1.539 0.020 . 1 . . . . . . . . 7233 2 90 . 2 2 12 12 LEU HD11 H 1 0.772 0.020 . 1 . . . . . . . . 7233 2 91 . 2 2 12 12 LEU HD12 H 1 0.772 0.020 . 1 . . . . . . . . 7233 2 92 . 2 2 12 12 LEU HD13 H 1 0.772 0.020 . 1 . . . . . . . . 7233 2 93 . 2 2 12 12 LEU HD21 H 1 0.772 0.020 . 1 . . . . . . . . 7233 2 94 . 2 2 12 12 LEU HD22 H 1 0.772 0.020 . 1 . . . . . . . . 7233 2 95 . 2 2 12 12 LEU HD23 H 1 0.772 0.020 . 1 . . . . . . . . 7233 2 96 . 2 2 13 13 GLN H H 1 8.119 0.020 . 1 . . . . . . . . 7233 2 97 . 2 2 13 13 GLN HA H 1 3.703 0.020 . 1 . . . . . . . . 7233 2 98 . 2 2 13 13 GLN HB2 H 1 1.941 0.020 . 1 . . . . . . . . 7233 2 99 . 2 2 13 13 GLN HB3 H 1 1.941 0.020 . 1 . . . . . . . . 7233 2 100 . 2 2 13 13 GLN HG2 H 1 2.023 0.020 . 2 . . . . . . . . 7233 2 101 . 2 2 13 13 GLN HG3 H 1 2.175 0.020 . 2 . . . . . . . . 7233 2 102 . 2 2 13 13 GLN HE21 H 1 6.535 0.020 . 2 . . . . . . . . 7233 2 103 . 2 2 13 13 GLN HE22 H 1 6.580 0.020 . 2 . . . . . . . . 7233 2 104 . 2 2 14 14 GLN H H 1 7.774 0.020 . 1 . . . . . . . . 7233 2 105 . 2 2 14 14 GLN HA H 1 4.012 0.020 . 1 . . . . . . . . 7233 2 106 . 2 2 14 14 GLN HB2 H 1 1.956 0.020 . 2 . . . . . . . . 7233 2 107 . 2 2 14 14 GLN HB3 H 1 2.024 0.020 . 2 . . . . . . . . 7233 2 108 . 2 2 14 14 GLN HG2 H 1 2.241 0.020 . 1 . . . . . . . . 7233 2 109 . 2 2 14 14 GLN HG3 H 1 2.241 0.020 . 1 . . . . . . . . 7233 2 110 . 2 2 14 14 GLN HE21 H 1 6.717 0.020 . 2 . . . . . . . . 7233 2 111 . 2 2 14 14 GLN HE22 H 1 7.288 0.020 . 2 . . . . . . . . 7233 2 112 . 2 2 15 15 TYR H H 1 7.885 0.020 . 1 . . . . . . . . 7233 2 113 . 2 2 15 15 TYR HA H 1 4.316 0.020 . 1 . . . . . . . . 7233 2 114 . 2 2 15 15 TYR HB2 H 1 2.983 0.020 . 2 . . . . . . . . 7233 2 115 . 2 2 15 15 TYR HB3 H 1 3.033 0.020 . 2 . . . . . . . . 7233 2 116 . 2 2 15 15 TYR HD1 H 1 6.986 0.020 . 1 . . . . . . . . 7233 2 117 . 2 2 15 15 TYR HE1 H 1 6.708 0.020 . 1 . . . . . . . . 7233 2 118 . 2 2 15 15 TYR HE2 H 1 6.708 0.020 . 1 . . . . . . . . 7233 2 119 . 2 2 15 15 TYR HD2 H 1 6.986 0.020 . 1 . . . . . . . . 7233 2 120 . 2 2 16 16 LEU H H 1 8.298 0.020 . 1 . . . . . . . . 7233 2 121 . 2 2 16 16 LEU HA H 1 3.998 0.020 . 1 . . . . . . . . 7233 2 122 . 2 2 16 16 LEU HB2 H 1 1.758 0.020 . 2 . . . . . . . . 7233 2 123 . 2 2 16 16 LEU HB3 H 1 1.803 0.020 . 2 . . . . . . . . 7233 2 124 . 2 2 16 16 LEU HG H 1 1.544 0.020 . 1 . . . . . . . . 7233 2 125 . 2 2 16 16 LEU HD11 H 1 0.826 0.020 . 1 . . . . . . . . 7233 2 126 . 2 2 16 16 LEU HD12 H 1 0.826 0.020 . 1 . . . . . . . . 7233 2 127 . 2 2 16 16 LEU HD13 H 1 0.826 0.020 . 1 . . . . . . . . 7233 2 128 . 2 2 16 16 LEU HD21 H 1 0.826 0.020 . 1 . . . . . . . . 7233 2 129 . 2 2 16 16 LEU HD22 H 1 0.826 0.020 . 1 . . . . . . . . 7233 2 130 . 2 2 16 16 LEU HD23 H 1 0.826 0.020 . 1 . . . . . . . . 7233 2 131 . 2 2 17 17 ASN H H 1 8.002 0.020 . 1 . . . . . . . . 7233 2 132 . 2 2 17 17 ASN HA H 1 4.432 0.020 . 1 . . . . . . . . 7233 2 133 . 2 2 17 17 ASN HB2 H 1 2.735 0.020 . 2 . . . . . . . . 7233 2 134 . 2 2 17 17 ASN HB3 H 1 2.860 0.020 . 2 . . . . . . . . 7233 2 135 . 2 2 17 17 ASN HD21 H 1 6.846 0.020 . 2 . . . . . . . . 7233 2 136 . 2 2 17 17 ASN HD22 H 1 7.498 0.020 . 2 . . . . . . . . 7233 2 137 . 2 2 18 18 VAL H H 1 7.619 0.020 . 1 . . . . . . . . 7233 2 138 . 2 2 18 18 VAL HA H 1 3.765 0.020 . 1 . . . . . . . . 7233 2 139 . 2 2 18 18 VAL HB H 1 2.248 0.020 . 1 . . . . . . . . 7233 2 140 . 2 2 18 18 VAL HG11 H 1 0.934 0.020 . 2 . . . . . . . . 7233 2 141 . 2 2 18 18 VAL HG12 H 1 0.934 0.020 . 2 . . . . . . . . 7233 2 142 . 2 2 18 18 VAL HG13 H 1 0.934 0.020 . 2 . . . . . . . . 7233 2 143 . 2 2 18 18 VAL HG21 H 1 1.064 0.020 . 2 . . . . . . . . 7233 2 144 . 2 2 18 18 VAL HG22 H 1 1.064 0.020 . 2 . . . . . . . . 7233 2 145 . 2 2 18 18 VAL HG23 H 1 1.064 0.020 . 2 . . . . . . . . 7233 2 146 . 2 2 19 19 VAL H H 1 7.816 0.020 . 1 . . . . . . . . 7233 2 147 . 2 2 19 19 VAL HA H 1 3.851 0.020 . 1 . . . . . . . . 7233 2 148 . 2 2 19 19 VAL HB H 1 2.158 0.020 . 1 . . . . . . . . 7233 2 149 . 2 2 19 19 VAL HG11 H 1 0.891 0.020 . 2 . . . . . . . . 7233 2 150 . 2 2 19 19 VAL HG12 H 1 0.891 0.020 . 2 . . . . . . . . 7233 2 151 . 2 2 19 19 VAL HG13 H 1 0.891 0.020 . 2 . . . . . . . . 7233 2 152 . 2 2 19 19 VAL HG21 H 1 0.945 0.020 . 2 . . . . . . . . 7233 2 153 . 2 2 19 19 VAL HG22 H 1 0.945 0.020 . 2 . . . . . . . . 7233 2 154 . 2 2 19 19 VAL HG23 H 1 0.945 0.020 . 2 . . . . . . . . 7233 2 155 . 2 2 20 20 THR H H 1 7.952 0.020 . 1 . . . . . . . . 7233 2 156 . 2 2 20 20 THR HA H 1 4.147 0.020 . 1 . . . . . . . . 7233 2 157 . 2 2 20 20 THR HB H 1 4.333 0.020 . 1 . . . . . . . . 7233 2 158 . 2 2 20 20 THR HG21 H 1 1.241 0.020 . 1 . . . . . . . . 7233 2 159 . 2 2 20 20 THR HG22 H 1 1.241 0.020 . 1 . . . . . . . . 7233 2 160 . 2 2 20 20 THR HG23 H 1 1.241 0.020 . 1 . . . . . . . . 7233 2 161 . 2 2 21 21 ARG H H 1 7.845 0.020 . 1 . . . . . . . . 7233 2 162 . 2 2 21 21 ARG HA H 1 4.104 0.020 . 1 . . . . . . . . 7233 2 163 . 2 2 21 21 ARG HB2 H 1 1.810 0.020 . 1 . . . . . . . . 7233 2 164 . 2 2 21 21 ARG HB3 H 1 1.810 0.020 . 1 . . . . . . . . 7233 2 165 . 2 2 21 21 ARG HG2 H 1 1.566 0.020 . 1 . . . . . . . . 7233 2 166 . 2 2 21 21 ARG HG3 H 1 1.566 0.020 . 1 . . . . . . . . 7233 2 167 . 2 2 21 21 ARG HD2 H 1 3.116 0.020 . 1 . . . . . . . . 7233 2 168 . 2 2 21 21 ARG HD3 H 1 3.116 0.020 . 1 . . . . . . . . 7233 2 169 . 2 2 21 21 ARG HE H 1 7.202 0.020 . 1 . . . . . . . . 7233 2 170 . 2 2 22 22 HIS H H 1 8.067 0.020 . 1 . . . . . . . . 7233 2 171 . 2 2 22 22 HIS HA H 1 4.425 0.020 . 1 . . . . . . . . 7233 2 172 . 2 2 22 22 HIS HB2 H 1 3.145 0.020 . 2 . . . . . . . . 7233 2 173 . 2 2 22 22 HIS HB3 H 1 3.237 0.020 . 2 . . . . . . . . 7233 2 174 . 2 2 22 22 HIS HD1 H 1 7.087 0.020 . 1 . . . . . . . . 7233 2 175 . 2 2 22 22 HIS HD2 H 1 7.141 0.020 . 1 . . . . . . . . 7233 2 176 . 2 2 22 22 HIS HE1 H 1 6.749 0.020 . 1 . . . . . . . . 7233 2 177 . 2 2 23 23 ARG H H 1 7.933 0.020 . 1 . . . . . . . . 7233 2 178 . 2 2 23 23 ARG HA H 1 4.114 0.020 . 1 . . . . . . . . 7233 2 179 . 2 2 23 23 ARG HB2 H 1 1.609 0.020 . 1 . . . . . . . . 7233 2 180 . 2 2 23 23 ARG HB3 H 1 1.609 0.020 . 1 . . . . . . . . 7233 2 181 . 2 2 23 23 ARG HG2 H 1 1.321 0.020 . 2 . . . . . . . . 7233 2 182 . 2 2 23 23 ARG HG3 H 1 1.424 0.020 . 2 . . . . . . . . 7233 2 183 . 2 2 23 23 ARG HD2 H 1 3.031 0.020 . 1 . . . . . . . . 7233 2 184 . 2 2 23 23 ARG HD3 H 1 3.031 0.020 . 1 . . . . . . . . 7233 2 185 . 2 2 23 23 ARG HE H 1 7.305 0.020 . 1 . . . . . . . . 7233 2 186 . 2 2 24 24 TYR H H 1 8.002 0.020 . 1 . . . . . . . . 7233 2 187 . 2 2 24 24 TYR HA H 1 4.482 0.020 . 1 . . . . . . . . 7233 2 188 . 2 2 24 24 TYR HB2 H 1 2.790 0.020 . 2 . . . . . . . . 7233 2 189 . 2 2 24 24 TYR HB3 H 1 3.072 0.020 . 2 . . . . . . . . 7233 2 190 . 2 2 24 24 TYR HD1 H 1 7.087 0.020 . 1 . . . . . . . . 7233 2 191 . 2 2 24 24 TYR HE1 H 1 6.753 0.020 . 1 . . . . . . . . 7233 2 192 . 2 2 24 24 TYR HE2 H 1 6.753 0.020 . 1 . . . . . . . . 7233 2 193 . 2 2 24 24 TYR HD2 H 1 7.087 0.020 . 1 . . . . . . . . 7233 2 stop_ save_ ################################### # 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_chemical_shift_set_3 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_3 _Assigned_chem_shift_list.Entry_ID 7233 _Assigned_chem_shift_list.ID 3 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 $sample_1 . 7233 3 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 . 3 3 1 1 EAB HN1 H 1 8.265 0.020 . 1 . . . . . . . . 7233 3 2 . 3 3 1 1 EAB HA2 H 1 4.301 0.020 . 2 . . . . . . . . 7233 3 3 . 3 3 1 1 EAB HA3 H 1 4.345 0.020 . 2 . . . . . . . . 7233 3 4 . 3 3 1 1 EAB HG2 H 1 7.076 0.020 . 1 . . . . . . . . 7233 3 5 . 3 3 1 1 EAB HD2 H 1 7.006 0.020 . 1 . . . . . . . . 7233 3 6 . 3 3 1 1 EAB HE H 1 6.358 0.020 . 1 . . . . . . . . 7233 3 7 . 3 3 1 1 EAB HG1 H 1 7.035 0.020 . 1 . . . . . . . . 7233 3 8 . 3 3 1 1 EAB HJ2 H 1 6.673 0.020 . 1 . . . . . . . . 7233 3 9 . 3 3 1 1 EAB HK2 H 1 7.081 0.020 . 1 . . . . . . . . 7233 3 10 . 3 3 1 1 EAB HL H 1 6.993 0.020 . 1 . . . . . . . . 7233 3 11 . 3 3 1 1 EAB HJ1 H 1 6.733 0.020 . 1 . . . . . . . . 7233 3 12 . 3 3 1 1 EAB HM2 H 1 3.584 0.020 . 2 . . . . . . . . 7233 3 13 . 3 3 1 1 EAB HM3 H 1 3.584 0.020 . 2 . . . . . . . . 7233 3 stop_ save_ ################################### # 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_chemical_shift_set_4 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_4 _Assigned_chem_shift_list.Entry_ID 7233 _Assigned_chem_shift_list.ID 4 _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_2 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 . . 2 $sample_2 . 7233 4 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 GLY HA2 H 1 3.964 0.020 . 1 . . . . . . . . 7233 4 2 . 1 1 1 1 GLY HA3 H 1 3.964 0.020 . 1 . . . . . . . . 7233 4 3 . 1 1 2 2 PRO HA H 1 4.490 0.020 . 1 . . . . . . . . 7233 4 4 . 1 1 2 2 PRO HB2 H 1 1.983 0.020 . 2 . . . . . . . . 7233 4 5 . 1 1 2 2 PRO HB3 H 1 2.298 0.020 . 2 . . . . . . . . 7233 4 6 . 1 1 2 2 PRO HG2 H 1 1.966 0.020 . 1 . . . . . . . . 7233 4 7 . 1 1 2 2 PRO HG3 H 1 1.966 0.020 . 1 . . . . . . . . 7233 4 8 . 1 1 2 2 PRO HD2 H 1 3.544 0.020 . 1 . . . . . . . . 7233 4 9 . 1 1 2 2 PRO HD3 H 1 3.544 0.020 . 1 . . . . . . . . 7233 4 10 . 1 1 3 3 SER H H 1 8.533 0.020 . 1 . . . . . . . . 7233 4 11 . 1 1 3 3 SER HA H 1 3.837 0.020 . 1 . . . . . . . . 7233 4 12 . 1 1 3 3 SER HB2 H 1 4.418 0.020 . 1 . . . . . . . . 7233 4 13 . 1 1 3 3 SER HB3 H 1 4.418 0.020 . 1 . . . . . . . . 7233 4 14 . 1 1 4 4 GLN H H 1 8.350 0.020 . 1 . . . . . . . . 7233 4 15 . 1 1 4 4 GLN HA H 1 4.640 0.020 . 1 . . . . . . . . 7233 4 16 . 1 1 4 4 GLN HB2 H 1 1.908 0.020 . 2 . . . . . . . . 7233 4 17 . 1 1 4 4 GLN HB3 H 1 2.070 0.020 . 2 . . . . . . . . 7233 4 18 . 1 1 4 4 GLN HG2 H 1 2.350 0.020 . 1 . . . . . . . . 7233 4 19 . 1 1 4 4 GLN HG3 H 1 2.350 0.020 . 1 . . . . . . . . 7233 4 20 . 1 1 4 4 GLN HE21 H 1 7.521 0.020 . 2 . . . . . . . . 7233 4 21 . 1 1 4 4 GLN HE22 H 1 6.873 0.020 . 2 . . . . . . . . 7233 4 22 . 1 1 5 5 PRO HA H 1 4.401 0.020 . 1 . . . . . . . . 7233 4 23 . 1 1 5 5 PRO HB2 H 1 1.721 0.020 . 2 . . . . . . . . 7233 4 24 . 1 1 5 5 PRO HB3 H 1 2.171 0.020 . 2 . . . . . . . . 7233 4 25 . 1 1 5 5 PRO HG2 H 1 1.955 0.020 . 1 . . . . . . . . 7233 4 26 . 1 1 5 5 PRO HG3 H 1 1.955 0.020 . 1 . . . . . . . . 7233 4 27 . 1 1 5 5 PRO HD2 H 1 3.632 0.020 . 2 . . . . . . . . 7233 4 28 . 1 1 5 5 PRO HD3 H 1 3.755 0.020 . 2 . . . . . . . . 7233 4 29 . 1 1 6 6 THR H H 1 8.102 0.020 . 1 . . . . . . . . 7233 4 30 . 1 1 6 6 THR HA H 1 4.262 0.020 . 1 . . . . . . . . 7233 4 31 . 1 1 6 6 THR HB H 1 4.029 0.020 . 1 . . . . . . . . 7233 4 32 . 1 1 6 6 THR HG21 H 1 1.079 0.020 . 1 . . . . . . . . 7233 4 33 . 1 1 6 6 THR HG22 H 1 1.079 0.020 . 1 . . . . . . . . 7233 4 34 . 1 1 6 6 THR HG23 H 1 1.079 0.020 . 1 . . . . . . . . 7233 4 35 . 1 1 7 7 TYR H H 1 8.225 0.020 . 1 . . . . . . . . 7233 4 36 . 1 1 7 7 TYR HA H 1 4.850 0.020 . 1 . . . . . . . . 7233 4 37 . 1 1 7 7 TYR HB2 H 1 2.757 0.020 . 2 . . . . . . . . 7233 4 38 . 1 1 7 7 TYR HB3 H 1 2.978 0.020 . 2 . . . . . . . . 7233 4 39 . 1 1 7 7 TYR HD1 H 1 7.047 0.020 . 1 . . . . . . . . 7233 4 40 . 1 1 7 7 TYR HE1 H 1 6.724 0.020 . 1 . . . . . . . . 7233 4 41 . 1 1 7 7 TYR HE2 H 1 6.724 0.020 . 1 . . . . . . . . 7233 4 42 . 1 1 7 7 TYR HD2 H 1 7.047 0.020 . 1 . . . . . . . . 7233 4 43 . 1 1 8 8 PRO HA H 1 4.451 0.020 . 1 . . . . . . . . 7233 4 44 . 1 1 8 8 PRO HB2 H 1 1.975 0.020 . 2 . . . . . . . . 7233 4 45 . 1 1 8 8 PRO HB3 H 1 2.197 0.020 . 2 . . . . . . . . 7233 4 46 . 1 1 8 8 PRO HG2 H 1 1.963 0.020 . 2 . . . . . . . . 7233 4 47 . 1 1 8 8 PRO HG3 H 1 2.207 0.020 . 2 . . . . . . . . 7233 4 48 . 1 1 8 8 PRO HD2 H 1 3.505 0.020 . 2 . . . . . . . . 7233 4 49 . 1 1 8 8 PRO HD3 H 1 3.768 0.020 . 2 . . . . . . . . 7233 4 50 . 1 1 9 9 GLY H H 1 8.031 0.020 . 1 . . . . . . . . 7233 4 51 . 1 1 9 9 GLY HA2 H 1 3.850 0.020 . 2 . . . . . . . . 7233 4 52 . 1 1 9 9 GLY HA3 H 1 3.896 0.020 . 2 . . . . . . . . 7233 4 stop_ save_ ################################### # 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_chemical_shift_set_5 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_5 _Assigned_chem_shift_list.Entry_ID 7233 _Assigned_chem_shift_list.ID 5 _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_2 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 . . 2 $sample_2 . 7233 5 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 . 2 2 1 1 PRO HA H 1 4.406 0.020 . 1 . . . . . . . . 7233 5 2 . 2 2 1 1 PRO HB2 H 1 2.368 0.020 . 2 . . . . . . . . 7233 5 3 . 2 2 1 1 PRO HB3 H 1 2.468 0.020 . 2 . . . . . . . . 7233 5 4 . 2 2 1 1 PRO HG2 H 1 1.905 0.020 . 1 . . . . . . . . 7233 5 5 . 2 2 1 1 PRO HG3 H 1 1.905 0.020 . 1 . . . . . . . . 7233 5 6 . 2 2 1 1 PRO HD2 H 1 3.332 0.020 . 2 . . . . . . . . 7233 5 7 . 2 2 1 1 PRO HD3 H 1 3.558 0.020 . 2 . . . . . . . . 7233 5 8 . 2 2 2 2 VAL H H 1 8.588 0.020 . 1 . . . . . . . . 7233 5 9 . 2 2 2 2 VAL HA H 1 3.631 0.020 . 1 . . . . . . . . 7233 5 10 . 2 2 2 2 VAL HB H 1 2.019 0.020 . 1 . . . . . . . . 7233 5 11 . 2 2 2 2 VAL HG11 H 1 0.871 0.020 . 2 . . . . . . . . 7233 5 12 . 2 2 2 2 VAL HG12 H 1 0.871 0.020 . 2 . . . . . . . . 7233 5 13 . 2 2 2 2 VAL HG13 H 1 0.871 0.020 . 2 . . . . . . . . 7233 5 14 . 2 2 2 2 VAL HG21 H 1 0.920 0.020 . 2 . . . . . . . . 7233 5 15 . 2 2 2 2 VAL HG22 H 1 0.920 0.020 . 2 . . . . . . . . 7233 5 16 . 2 2 2 2 VAL HG23 H 1 0.920 0.020 . 2 . . . . . . . . 7233 5 17 . 2 2 3 3 GLU H H 1 9.150 0.020 . 1 . . . . . . . . 7233 5 18 . 2 2 3 3 GLU HA H 1 4.096 0.020 . 1 . . . . . . . . 7233 5 19 . 2 2 3 3 GLU HB2 H 1 2.022 0.020 . 2 . . . . . . . . 7233 5 20 . 2 2 3 3 GLU HB3 H 1 2.067 0.020 . 2 . . . . . . . . 7233 5 21 . 2 2 3 3 GLU HG2 H 1 2.452 0.020 . 1 . . . . . . . . 7233 5 22 . 2 2 3 3 GLU HG3 H 1 2.452 0.020 . 1 . . . . . . . . 7233 5 23 . 2 2 4 4 ASP H H 1 7.307 0.020 . 1 . . . . . . . . 7233 5 24 . 2 2 4 4 ASP HA H 1 4.550 0.020 . 1 . . . . . . . . 7233 5 25 . 2 2 4 4 ASP HB2 H 1 2.802 0.020 . 2 . . . . . . . . 7233 5 26 . 2 2 4 4 ASP HB3 H 1 3.114 0.020 . 2 . . . . . . . . 7233 5 27 . 2 2 5 5 LEU H H 1 7.610 0.020 . 1 . . . . . . . . 7233 5 28 . 2 2 5 5 LEU HA H 1 4.289 0.020 . 1 . . . . . . . . 7233 5 29 . 2 2 5 5 LEU HB2 H 1 1.755 0.020 . 2 . . . . . . . . 7233 5 30 . 2 2 5 5 LEU HB3 H 1 1.883 0.020 . 2 . . . . . . . . 7233 5 31 . 2 2 5 5 LEU HG H 1 1.544 0.020 . 1 . . . . . . . . 7233 5 32 . 2 2 5 5 LEU HD11 H 1 0.585 0.020 . 2 . . . . . . . . 7233 5 33 . 2 2 5 5 LEU HD12 H 1 0.585 0.020 . 2 . . . . . . . . 7233 5 34 . 2 2 5 5 LEU HD13 H 1 0.585 0.020 . 2 . . . . . . . . 7233 5 35 . 2 2 5 5 LEU HD21 H 1 1.091 0.020 . 2 . . . . . . . . 7233 5 36 . 2 2 5 5 LEU HD22 H 1 1.091 0.020 . 2 . . . . . . . . 7233 5 37 . 2 2 5 5 LEU HD23 H 1 1.091 0.020 . 2 . . . . . . . . 7233 5 38 . 2 2 6 6 ILE H H 1 8.628 0.020 . 1 . . . . . . . . 7233 5 39 . 2 2 6 6 ILE HA H 1 3.617 0.020 . 1 . . . . . . . . 7233 5 40 . 2 2 6 6 ILE HB H 1 1.804 0.020 . 1 . . . . . . . . 7233 5 41 . 2 2 6 6 ILE HG21 H 1 0.892 0.020 . 1 . . . . . . . . 7233 5 42 . 2 2 6 6 ILE HG22 H 1 0.892 0.020 . 1 . . . . . . . . 7233 5 43 . 2 2 6 6 ILE HG23 H 1 0.892 0.020 . 1 . . . . . . . . 7233 5 44 . 2 2 6 6 ILE HG12 H 1 0.999 0.020 . 2 . . . . . . . . 7233 5 45 . 2 2 6 6 ILE HG13 H 1 1.653 0.020 . 2 . . . . . . . . 7233 5 46 . 2 2 6 6 ILE HD11 H 1 0.731 0.020 . 1 . . . . . . . . 7233 5 47 . 2 2 6 6 ILE HD12 H 1 0.731 0.020 . 1 . . . . . . . . 7233 5 48 . 2 2 6 6 ILE HD13 H 1 0.731 0.020 . 1 . . . . . . . . 7233 5 49 . 2 2 7 7 ARG H H 1 8.044 0.020 . 1 . . . . . . . . 7233 5 50 . 2 2 7 7 ARG HA H 1 4.073 0.020 . 1 . . . . . . . . 7233 5 51 . 2 2 7 7 ARG HB2 H 1 1.910 0.020 . 2 . . . . . . . . 7233 5 52 . 2 2 7 7 ARG HB3 H 1 1.958 0.020 . 2 . . . . . . . . 7233 5 53 . 2 2 7 7 ARG HG2 H 1 1.684 0.020 . 1 . . . . . . . . 7233 5 54 . 2 2 7 7 ARG HG3 H 1 1.684 0.020 . 1 . . . . . . . . 7233 5 55 . 2 2 7 7 ARG HD2 H 1 3.322 0.020 . 1 . . . . . . . . 7233 5 56 . 2 2 7 7 ARG HD3 H 1 3.322 0.020 . 1 . . . . . . . . 7233 5 57 . 2 2 7 7 ARG HE H 1 7.487 0.020 . 1 . . . . . . . . 7233 5 58 . 2 2 8 8 PHE H H 1 7.844 0.020 . 1 . . . . . . . . 7233 5 59 . 2 2 8 8 PHE HA H 1 4.022 0.020 . 1 . . . . . . . . 7233 5 60 . 2 2 8 8 PHE HB2 H 1 2.898 0.020 . 2 . . . . . . . . 7233 5 61 . 2 2 8 8 PHE HB3 H 1 3.123 0.020 . 2 . . . . . . . . 7233 5 62 . 2 2 8 8 PHE HD1 H 1 6.804 0.020 . 1 . . . . . . . . 7233 5 63 . 2 2 8 8 PHE HE1 H 1 7.148 0.020 . 1 . . . . . . . . 7233 5 64 . 2 2 8 8 PHE HZ H 1 7.187 0.020 . 1 . . . . . . . . 7233 5 65 . 2 2 8 8 PHE HE2 H 1 7.148 0.020 . 1 . . . . . . . . 7233 5 66 . 2 2 8 8 PHE HD2 H 1 6.804 0.020 . 1 . . . . . . . . 7233 5 67 . 2 2 9 9 TYR H H 1 8.856 0.020 . 1 . . . . . . . . 7233 5 68 . 2 2 9 9 TYR HA H 1 3.950 0.020 . 1 . . . . . . . . 7233 5 69 . 2 2 9 9 TYR HB2 H 1 3.022 0.020 . 2 . . . . . . . . 7233 5 70 . 2 2 9 9 TYR HB3 H 1 3.214 0.020 . 2 . . . . . . . . 7233 5 71 . 2 2 9 9 TYR HD1 H 1 6.857 0.020 . 1 . . . . . . . . 7233 5 72 . 2 2 9 9 TYR HE1 H 1 6.439 0.020 . 1 . . . . . . . . 7233 5 73 . 2 2 9 9 TYR HE2 H 1 6.439 0.020 . 1 . . . . . . . . 7233 5 74 . 2 2 9 9 TYR HD2 H 1 6.857 0.020 . 1 . . . . . . . . 7233 5 75 . 2 2 10 10 ASN H H 1 8.478 0.020 . 1 . . . . . . . . 7233 5 76 . 2 2 10 10 ASN HA H 1 4.187 0.020 . 1 . . . . . . . . 7233 5 77 . 2 2 10 10 ASN HB2 H 1 2.702 0.020 . 2 . . . . . . . . 7233 5 78 . 2 2 10 10 ASN HB3 H 1 2.891 0.020 . 2 . . . . . . . . 7233 5 79 . 2 2 10 10 ASN HD21 H 1 6.855 0.020 . 2 . . . . . . . . 7233 5 80 . 2 2 10 10 ASN HD22 H 1 7.568 0.020 . 2 . . . . . . . . 7233 5 81 . 2 2 11 11 ASP H H 1 8.082 0.020 . 1 . . . . . . . . 7233 5 82 . 2 2 11 11 ASP HA H 1 3.960 0.020 . 1 . . . . . . . . 7233 5 83 . 2 2 11 11 ASP HB2 H 1 2.357 0.020 . 1 . . . . . . . . 7233 5 84 . 2 2 11 11 ASP HB3 H 1 2.357 0.020 . 1 . . . . . . . . 7233 5 85 . 2 2 12 12 LEU H H 1 8.474 0.020 . 1 . . . . . . . . 7233 5 86 . 2 2 12 12 LEU HA H 1 4.288 0.020 . 1 . . . . . . . . 7233 5 87 . 2 2 12 12 LEU HB2 H 1 1.553 0.020 . 2 . . . . . . . . 7233 5 88 . 2 2 12 12 LEU HB3 H 1 1.603 0.020 . 2 . . . . . . . . 7233 5 89 . 2 2 12 12 LEU HG H 1 1.432 0.020 . 1 . . . . . . . . 7233 5 90 . 2 2 12 12 LEU HD11 H 1 0.590 0.020 . 2 . . . . . . . . 7233 5 91 . 2 2 12 12 LEU HD12 H 1 0.590 0.020 . 2 . . . . . . . . 7233 5 92 . 2 2 12 12 LEU HD13 H 1 0.590 0.020 . 2 . . . . . . . . 7233 5 93 . 2 2 12 12 LEU HD21 H 1 1.088 0.020 . 2 . . . . . . . . 7233 5 94 . 2 2 12 12 LEU HD22 H 1 1.088 0.020 . 2 . . . . . . . . 7233 5 95 . 2 2 12 12 LEU HD23 H 1 1.088 0.020 . 2 . . . . . . . . 7233 5 96 . 2 2 13 13 GLN H H 1 8.595 0.020 . 1 . . . . . . . . 7233 5 97 . 2 2 13 13 GLN HA H 1 3.352 0.020 . 1 . . . . . . . . 7233 5 98 . 2 2 13 13 GLN HB2 H 1 1.872 0.020 . 2 . . . . . . . . 7233 5 99 . 2 2 13 13 GLN HB3 H 1 2.019 0.020 . 2 . . . . . . . . 7233 5 100 . 2 2 13 13 GLN HG2 H 1 2.203 0.020 . 1 . . . . . . . . 7233 5 101 . 2 2 13 13 GLN HG3 H 1 2.203 0.020 . 1 . . . . . . . . 7233 5 102 . 2 2 13 13 GLN HE21 H 1 7.241 0.020 . 2 . . . . . . . . 7233 5 103 . 2 2 13 13 GLN HE22 H 1 6.873 0.020 . 2 . . . . . . . . 7233 5 104 . 2 2 14 14 GLN H H 1 7.587 0.020 . 1 . . . . . . . . 7233 5 105 . 2 2 14 14 GLN HA H 1 3.963 0.020 . 1 . . . . . . . . 7233 5 106 . 2 2 14 14 GLN HB2 H 1 2.073 0.020 . 1 . . . . . . . . 7233 5 107 . 2 2 14 14 GLN HB3 H 1 2.073 0.020 . 1 . . . . . . . . 7233 5 108 . 2 2 14 14 GLN HG2 H 1 2.355 0.020 . 2 . . . . . . . . 7233 5 109 . 2 2 14 14 GLN HG3 H 1 2.456 0.020 . 2 . . . . . . . . 7233 5 110 . 2 2 14 14 GLN HE21 H 1 7.360 0.020 . 2 . . . . . . . . 7233 5 111 . 2 2 14 14 GLN HE22 H 1 6.836 0.020 . 2 . . . . . . . . 7233 5 112 . 2 2 15 15 TYR H H 1 7.890 0.020 . 1 . . . . . . . . 7233 5 113 . 2 2 15 15 TYR HA H 1 4.176 0.020 . 1 . . . . . . . . 7233 5 114 . 2 2 15 15 TYR HB2 H 1 3.046 0.020 . 1 . . . . . . . . 7233 5 115 . 2 2 15 15 TYR HB3 H 1 3.046 0.020 . 1 . . . . . . . . 7233 5 116 . 2 2 15 15 TYR HD1 H 1 6.961 0.020 . 1 . . . . . . . . 7233 5 117 . 2 2 15 15 TYR HE1 H 1 6.576 0.020 . 1 . . . . . . . . 7233 5 118 . 2 2 15 15 TYR HE2 H 1 6.576 0.020 . 1 . . . . . . . . 7233 5 119 . 2 2 15 15 TYR HD2 H 1 6.961 0.020 . 1 . . . . . . . . 7233 5 120 . 2 2 16 16 LEU H H 1 8.714 0.020 . 1 . . . . . . . . 7233 5 121 . 2 2 16 16 LEU HA H 1 3.715 0.020 . 1 . . . . . . . . 7233 5 122 . 2 2 16 16 LEU HB2 H 1 1.423 0.020 . 2 . . . . . . . . 7233 5 123 . 2 2 16 16 LEU HB3 H 1 0.969 0.020 . 2 . . . . . . . . 7233 5 124 . 2 2 16 16 LEU HG H 1 1.582 0.020 . 1 . . . . . . . . 7233 5 125 . 2 2 16 16 LEU HD11 H 1 0.152 0.020 . 2 . . . . . . . . 7233 5 126 . 2 2 16 16 LEU HD12 H 1 0.152 0.020 . 2 . . . . . . . . 7233 5 127 . 2 2 16 16 LEU HD13 H 1 0.152 0.020 . 2 . . . . . . . . 7233 5 128 . 2 2 16 16 LEU HD21 H 1 0.551 0.020 . 2 . . . . . . . . 7233 5 129 . 2 2 16 16 LEU HD22 H 1 0.551 0.020 . 2 . . . . . . . . 7233 5 130 . 2 2 16 16 LEU HD23 H 1 0.551 0.020 . 2 . . . . . . . . 7233 5 131 . 2 2 17 17 ASN H H 1 8.054 0.020 . 1 . . . . . . . . 7233 5 132 . 2 2 17 17 ASN HA H 1 4.360 0.020 . 1 . . . . . . . . 7233 5 133 . 2 2 17 17 ASN HB2 H 1 2.694 0.020 . 2 . . . . . . . . 7233 5 134 . 2 2 17 17 ASN HB3 H 1 2.887 0.020 . 2 . . . . . . . . 7233 5 135 . 2 2 17 17 ASN HD21 H 1 7.472 0.020 . 2 . . . . . . . . 7233 5 136 . 2 2 17 17 ASN HD22 H 1 6.892 0.020 . 2 . . . . . . . . 7233 5 137 . 2 2 18 18 VAL H H 1 7.428 0.020 . 1 . . . . . . . . 7233 5 138 . 2 2 18 18 VAL HA H 1 3.768 0.020 . 1 . . . . . . . . 7233 5 139 . 2 2 18 18 VAL HB H 1 2.097 0.020 . 1 . . . . . . . . 7233 5 140 . 2 2 18 18 VAL HG11 H 1 0.801 0.020 . 2 . . . . . . . . 7233 5 141 . 2 2 18 18 VAL HG12 H 1 0.801 0.020 . 2 . . . . . . . . 7233 5 142 . 2 2 18 18 VAL HG13 H 1 0.801 0.020 . 2 . . . . . . . . 7233 5 143 . 2 2 18 18 VAL HG21 H 1 0.990 0.020 . 2 . . . . . . . . 7233 5 144 . 2 2 18 18 VAL HG22 H 1 0.990 0.020 . 2 . . . . . . . . 7233 5 145 . 2 2 18 18 VAL HG23 H 1 0.990 0.020 . 2 . . . . . . . . 7233 5 146 . 2 2 19 19 VAL H H 1 7.851 0.020 . 1 . . . . . . . . 7233 5 147 . 2 2 19 19 VAL HA H 1 3.802 0.020 . 1 . . . . . . . . 7233 5 148 . 2 2 19 19 VAL HB H 1 1.857 0.020 . 1 . . . . . . . . 7233 5 149 . 2 2 19 19 VAL HG11 H 1 0.544 0.020 . 2 . . . . . . . . 7233 5 150 . 2 2 19 19 VAL HG12 H 1 0.544 0.020 . 2 . . . . . . . . 7233 5 151 . 2 2 19 19 VAL HG13 H 1 0.544 0.020 . 2 . . . . . . . . 7233 5 152 . 2 2 19 19 VAL HG21 H 1 0.622 0.020 . 2 . . . . . . . . 7233 5 153 . 2 2 19 19 VAL HG22 H 1 0.622 0.020 . 2 . . . . . . . . 7233 5 154 . 2 2 19 19 VAL HG23 H 1 0.622 0.020 . 2 . . . . . . . . 7233 5 155 . 2 2 20 20 THR H H 1 7.894 0.020 . 1 . . . . . . . . 7233 5 156 . 2 2 20 20 THR HA H 1 4.324 0.020 . 1 . . . . . . . . 7233 5 157 . 2 2 20 20 THR HG21 H 1 1.144 0.020 . 1 . . . . . . . . 7233 5 158 . 2 2 20 20 THR HG22 H 1 1.144 0.020 . 1 . . . . . . . . 7233 5 159 . 2 2 20 20 THR HG23 H 1 1.144 0.020 . 1 . . . . . . . . 7233 5 160 . 2 2 21 21 ARG H H 1 7.551 0.020 . 1 . . . . . . . . 7233 5 161 . 2 2 21 21 ARG HA H 1 4.081 0.020 . 1 . . . . . . . . 7233 5 162 . 2 2 21 21 ARG HB2 H 1 1.810 0.020 . 1 . . . . . . . . 7233 5 163 . 2 2 21 21 ARG HB3 H 1 1.810 0.020 . 1 . . . . . . . . 7233 5 164 . 2 2 21 21 ARG HG2 H 1 1.543 0.020 . 1 . . . . . . . . 7233 5 165 . 2 2 21 21 ARG HG3 H 1 1.543 0.020 . 1 . . . . . . . . 7233 5 166 . 2 2 21 21 ARG HD2 H 1 3.133 0.020 . 1 . . . . . . . . 7233 5 167 . 2 2 21 21 ARG HD3 H 1 3.133 0.020 . 1 . . . . . . . . 7233 5 168 . 2 2 21 21 ARG HE H 1 7.119 0.020 . 1 . . . . . . . . 7233 5 169 . 2 2 22 22 HIS H H 1 8.259 0.020 . 1 . . . . . . . . 7233 5 170 . 2 2 22 22 HIS HA H 1 4.450 0.020 . 1 . . . . . . . . 7233 5 171 . 2 2 22 22 HIS HB2 H 1 3.092 0.020 . 2 . . . . . . . . 7233 5 172 . 2 2 22 22 HIS HB3 H 1 3.178 0.020 . 2 . . . . . . . . 7233 5 173 . 2 2 22 22 HIS HD1 H 1 8.451 0.020 . 1 . . . . . . . . 7233 5 174 . 2 2 22 22 HIS HD2 H 1 7.000 0.020 . 1 . . . . . . . . 7233 5 175 . 2 2 23 23 ARG H H 1 8.031 0.020 . 1 . . . . . . . . 7233 5 176 . 2 2 23 23 ARG HA H 1 4.181 0.020 . 1 . . . . . . . . 7233 5 177 . 2 2 23 23 ARG HB2 H 1 1.619 0.020 . 1 . . . . . . . . 7233 5 178 . 2 2 23 23 ARG HB3 H 1 1.619 0.020 . 1 . . . . . . . . 7233 5 179 . 2 2 23 23 ARG HG2 H 1 1.357 0.020 . 2 . . . . . . . . 7233 5 180 . 2 2 23 23 ARG HG3 H 1 1.447 0.020 . 2 . . . . . . . . 7233 5 181 . 2 2 23 23 ARG HD2 H 1 3.078 0.020 . 1 . . . . . . . . 7233 5 182 . 2 2 23 23 ARG HD3 H 1 3.078 0.020 . 1 . . . . . . . . 7233 5 183 . 2 2 23 23 ARG HE H 1 7.107 0.020 . 1 . . . . . . . . 7233 5 184 . 2 2 24 24 TYR H H 1 8.227 0.020 . 1 . . . . . . . . 7233 5 185 . 2 2 24 24 TYR HA H 1 4.475 0.020 . 1 . . . . . . . . 7233 5 186 . 2 2 24 24 TYR HB2 H 1 2.731 0.020 . 2 . . . . . . . . 7233 5 187 . 2 2 24 24 TYR HB3 H 1 2.989 0.020 . 2 . . . . . . . . 7233 5 188 . 2 2 24 24 TYR HD1 H 1 7.061 0.020 . 1 . . . . . . . . 7233 5 189 . 2 2 24 24 TYR HE1 H 1 6.758 0.020 . 1 . . . . . . . . 7233 5 190 . 2 2 24 24 TYR HE2 H 1 6.758 0.020 . 1 . . . . . . . . 7233 5 191 . 2 2 24 24 TYR HD2 H 1 7.061 0.020 . 1 . . . . . . . . 7233 5 stop_ save_ ################################### # 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_chemical_shift_set_6 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_6 _Assigned_chem_shift_list.Entry_ID 7233 _Assigned_chem_shift_list.ID 6 _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_2 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 . . 2 $sample_2 . 7233 6 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 . 3 3 1 1 EAB HN1 H 1 7.643 0.020 . 1 . . . . . . . . 7233 6 2 . 3 3 1 1 EAB HA2 H 1 3.718 0.020 . 2 . . . . . . . . 7233 6 3 . 3 3 1 1 EAB HA3 H 1 3.790 0.020 . 2 . . . . . . . . 7233 6 4 . 3 3 1 1 EAB HG2 H 1 6.327 0.020 . 1 . . . . . . . . 7233 6 5 . 3 3 1 1 EAB HD2 H 1 6.455 0.020 . 1 . . . . . . . . 7233 6 6 . 3 3 1 1 EAB HE H 1 5.492 0.020 . 1 . . . . . . . . 7233 6 7 . 3 3 1 1 EAB HG1 H 1 5.807 0.020 . 1 . . . . . . . . 7233 6 8 . 3 3 1 1 EAB HJ2 H 1 6.031 0.020 . 1 . . . . . . . . 7233 6 9 . 3 3 1 1 EAB HK2 H 1 6.887 0.020 . 1 . . . . . . . . 7233 6 10 . 3 3 1 1 EAB HL H 1 6.973 0.020 . 1 . . . . . . . . 7233 6 11 . 3 3 1 1 EAB HJ1 H 1 5.980 0.020 . 1 . . . . . . . . 7233 6 12 . 3 3 1 1 EAB HM2 H 1 3.075 0.020 . 2 . . . . . . . . 7233 6 13 . 3 3 1 1 EAB HM3 H 1 3.677 0.020 . 2 . . . . . . . . 7233 6 stop_ save_