################################### # 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 7232 _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 . 7232 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 4.452 0.020 . 1 . . . . . . . . 7232 1 2 . 1 1 2 2 PRO HB2 H 1 2.279 0.020 . 1 . . . . . . . . 7232 1 3 . 1 1 2 2 PRO HB3 H 1 2.279 0.020 . 1 . . . . . . . . 7232 1 4 . 1 1 2 2 PRO HG2 H 1 1.927 0.020 . 1 . . . . . . . . 7232 1 5 . 1 1 2 2 PRO HG3 H 1 1.927 0.020 . 1 . . . . . . . . 7232 1 6 . 1 1 2 2 PRO HD2 H 1 3.483 0.020 . 2 . . . . . . . . 7232 1 7 . 1 1 2 2 PRO HD3 H 1 3.556 0.020 . 2 . . . . . . . . 7232 1 8 . 1 1 3 3 SER H H 1 8.409 0.020 . 1 . . . . . . . . 7232 1 9 . 1 1 3 3 SER HA H 1 4.631 0.020 . 1 . . . . . . . . 7232 1 10 . 1 1 3 3 SER HB2 H 1 3.798 0.020 . 2 . . . . . . . . 7232 1 11 . 1 1 3 3 SER HB3 H 1 4.380 0.020 . 2 . . . . . . . . 7232 1 12 . 1 1 4 4 GLN H H 1 8.209 0.020 . 1 . . . . . . . . 7232 1 13 . 1 1 4 4 GLN HA H 1 4.637 0.020 . 1 . . . . . . . . 7232 1 14 . 1 1 4 4 GLN HB2 H 1 1.870 0.020 . 1 . . . . . . . . 7232 1 15 . 1 1 4 4 GLN HB3 H 1 1.870 0.020 . 1 . . . . . . . . 7232 1 16 . 1 1 4 4 GLN HG2 H 1 2.013 0.020 . 2 . . . . . . . . 7232 1 17 . 1 1 4 4 GLN HG3 H 1 2.298 0.020 . 2 . . . . . . . . 7232 1 18 . 1 1 5 5 PRO HA H 1 4.383 0.020 . 1 . . . . . . . . 7232 1 19 . 1 1 5 5 PRO HB2 H 1 1.706 0.020 . 2 . . . . . . . . 7232 1 20 . 1 1 5 5 PRO HB3 H 1 2.165 0.020 . 2 . . . . . . . . 7232 1 21 . 1 1 5 5 PRO HG2 H 1 1.929 0.020 . 1 . . . . . . . . 7232 1 22 . 1 1 5 5 PRO HG3 H 1 1.929 0.020 . 1 . . . . . . . . 7232 1 23 . 1 1 5 5 PRO HD2 H 1 3.592 0.020 . 2 . . . . . . . . 7232 1 24 . 1 1 5 5 PRO HD3 H 1 3.711 0.020 . 2 . . . . . . . . 7232 1 25 . 1 1 6 6 THR H H 1 8.095 0.020 . 1 . . . . . . . . 7232 1 26 . 1 1 6 6 THR HA H 1 4.095 0.020 . 1 . . . . . . . . 7232 1 27 . 1 1 6 6 THR HB H 1 3.936 0.020 . 1 . . . . . . . . 7232 1 28 . 1 1 6 6 THR HG21 H 1 0.998 0.020 . 1 . . . . . . . . 7232 1 29 . 1 1 6 6 THR HG22 H 1 0.998 0.020 . 1 . . . . . . . . 7232 1 30 . 1 1 6 6 THR HG23 H 1 0.998 0.020 . 1 . . . . . . . . 7232 1 31 . 1 1 7 7 TYR H H 1 7.971 0.020 . 1 . . . . . . . . 7232 1 32 . 1 1 7 7 TYR HA H 1 4.673 0.020 . 1 . . . . . . . . 7232 1 33 . 1 1 7 7 TYR HB2 H 1 2.525 0.020 . 2 . . . . . . . . 7232 1 34 . 1 1 7 7 TYR HB3 H 1 2.671 0.020 . 2 . . . . . . . . 7232 1 35 . 1 1 7 7 TYR HD1 H 1 6.877 0.020 . 1 . . . . . . . . 7232 1 36 . 1 1 7 7 TYR HE1 H 1 6.640 0.020 . 1 . . . . . . . . 7232 1 37 . 1 1 7 7 TYR HE2 H 1 6.640 0.020 . 1 . . . . . . . . 7232 1 38 . 1 1 7 7 TYR HD2 H 1 6.877 0.020 . 1 . . . . . . . . 7232 1 39 . 1 1 8 8 PRO HA H 1 4.316 0.020 . 1 . . . . . . . . 7232 1 40 . 1 1 8 8 PRO HB2 H 1 2.164 0.020 . 1 . . . . . . . . 7232 1 41 . 1 1 8 8 PRO HB3 H 1 2.164 0.020 . 1 . . . . . . . . 7232 1 42 . 1 1 8 8 PRO HG2 H 1 1.861 0.020 . 1 . . . . . . . . 7232 1 43 . 1 1 8 8 PRO HG3 H 1 1.861 0.020 . 1 . . . . . . . . 7232 1 44 . 1 1 8 8 PRO HD2 H 1 3.354 0.020 . 2 . . . . . . . . 7232 1 45 . 1 1 8 8 PRO HD3 H 1 3.654 0.020 . 2 . . . . . . . . 7232 1 46 . 1 1 9 9 GLY H H 1 8.125 0.020 . 1 . . . . . . . . 7232 1 47 . 1 1 9 9 GLY HA2 H 1 3.903 0.020 . 1 . . . . . . . . 7232 1 48 . 1 1 9 9 GLY HA3 H 1 3.903 0.020 . 1 . . . . . . . . 7232 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 7232 _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 . 7232 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 4.741 0.020 . 1 . . . . . . . . 7232 2 2 . 2 2 1 1 PRO HB2 H 1 2.148 0.020 . 2 . . . . . . . . 7232 2 3 . 2 2 1 1 PRO HB3 H 1 2.222 0.020 . 2 . . . . . . . . 7232 2 4 . 2 2 1 1 PRO HG2 H 1 1.962 0.020 . 2 . . . . . . . . 7232 2 5 . 2 2 1 1 PRO HG3 H 1 2.017 0.020 . 2 . . . . . . . . 7232 2 6 . 2 2 1 1 PRO HD2 H 1 3.473 0.020 . 2 . . . . . . . . 7232 2 7 . 2 2 1 1 PRO HD3 H 1 3.748 0.020 . 2 . . . . . . . . 7232 2 8 . 2 2 2 2 VAL H H 1 8.428 0.020 . 1 . . . . . . . . 7232 2 9 . 2 2 2 2 VAL HA H 1 3.548 0.020 . 1 . . . . . . . . 7232 2 10 . 2 2 2 2 VAL HB H 1 2.015 0.020 . 1 . . . . . . . . 7232 2 11 . 2 2 2 2 VAL HG11 H 1 0.862 0.020 . 2 . . . . . . . . 7232 2 12 . 2 2 2 2 VAL HG12 H 1 0.862 0.020 . 2 . . . . . . . . 7232 2 13 . 2 2 2 2 VAL HG13 H 1 0.862 0.020 . 2 . . . . . . . . 7232 2 14 . 2 2 2 2 VAL HG21 H 1 0.929 0.020 . 2 . . . . . . . . 7232 2 15 . 2 2 2 2 VAL HG22 H 1 0.929 0.020 . 2 . . . . . . . . 7232 2 16 . 2 2 2 2 VAL HG23 H 1 0.929 0.020 . 2 . . . . . . . . 7232 2 17 . 2 2 3 3 GLU H H 1 8.972 0.020 . 1 . . . . . . . . 7232 2 18 . 2 2 3 3 GLU HA H 1 3.965 0.020 . 1 . . . . . . . . 7232 2 19 . 2 2 3 3 GLU HB2 H 1 1.969 0.020 . 1 . . . . . . . . 7232 2 20 . 2 2 3 3 GLU HB3 H 1 1.969 0.020 . 1 . . . . . . . . 7232 2 21 . 2 2 3 3 GLU HG2 H 1 2.291 0.020 . 1 . . . . . . . . 7232 2 22 . 2 2 3 3 GLU HG3 H 1 2.291 0.020 . 1 . . . . . . . . 7232 2 23 . 2 2 4 4 ASP H H 1 7.709 0.020 . 1 . . . . . . . . 7232 2 24 . 2 2 4 4 ASP HA H 1 4.402 0.020 . 1 . . . . . . . . 7232 2 25 . 2 2 4 4 ASP HB2 H 1 2.480 0.020 . 2 . . . . . . . . 7232 2 26 . 2 2 4 4 ASP HB3 H 1 2.698 0.020 . 2 . . . . . . . . 7232 2 27 . 2 2 5 5 LEU H H 1 7.778 0.020 . 1 . . . . . . . . 7232 2 28 . 2 2 5 5 LEU HA H 1 4.074 0.020 . 1 . . . . . . . . 7232 2 29 . 2 2 5 5 LEU HB2 H 1 1.714 0.020 . 2 . . . . . . . . 7232 2 30 . 2 2 5 5 LEU HB3 H 1 1.895 0.020 . 2 . . . . . . . . 7232 2 31 . 2 2 5 5 LEU HG H 1 1.530 0.020 . 1 . . . . . . . . 7232 2 32 . 2 2 5 5 LEU HD11 H 1 0.788 0.020 . 1 . . . . . . . . 7232 2 33 . 2 2 5 5 LEU HD12 H 1 0.788 0.020 . 1 . . . . . . . . 7232 2 34 . 2 2 5 5 LEU HD13 H 1 0.788 0.020 . 1 . . . . . . . . 7232 2 35 . 2 2 5 5 LEU HD21 H 1 0.788 0.020 . 1 . . . . . . . . 7232 2 36 . 2 2 5 5 LEU HD22 H 1 0.788 0.020 . 1 . . . . . . . . 7232 2 37 . 2 2 5 5 LEU HD23 H 1 0.788 0.020 . 1 . . . . . . . . 7232 2 38 . 2 2 6 6 ILE H H 1 8.121 0.020 . 1 . . . . . . . . 7232 2 39 . 2 2 6 6 ILE HA H 1 3.675 0.020 . 1 . . . . . . . . 7232 2 40 . 2 2 6 6 ILE HB H 1 1.862 0.020 . 1 . . . . . . . . 7232 2 41 . 2 2 6 6 ILE HG21 H 1 0.931 0.020 . 1 . . . . . . . . 7232 2 42 . 2 2 6 6 ILE HG22 H 1 0.931 0.020 . 1 . . . . . . . . 7232 2 43 . 2 2 6 6 ILE HG23 H 1 0.931 0.020 . 1 . . . . . . . . 7232 2 44 . 2 2 6 6 ILE HG12 H 1 1.047 0.020 . 2 . . . . . . . . 7232 2 45 . 2 2 6 6 ILE HG13 H 1 1.686 0.020 . 2 . . . . . . . . 7232 2 46 . 2 2 6 6 ILE HD11 H 1 0.785 0.020 . 1 . . . . . . . . 7232 2 47 . 2 2 6 6 ILE HD12 H 1 0.785 0.020 . 1 . . . . . . . . 7232 2 48 . 2 2 6 6 ILE HD13 H 1 0.785 0.020 . 1 . . . . . . . . 7232 2 49 . 2 2 7 7 ARG H H 1 7.631 0.020 . 1 . . . . . . . . 7232 2 50 . 2 2 7 7 ARG HA H 1 4.077 0.020 . 1 . . . . . . . . 7232 2 51 . 2 2 7 7 ARG HB2 H 1 1.893 0.020 . 1 . . . . . . . . 7232 2 52 . 2 2 7 7 ARG HB3 H 1 1.893 0.020 . 1 . . . . . . . . 7232 2 53 . 2 2 7 7 ARG HG2 H 1 1.537 0.020 . 2 . . . . . . . . 7232 2 54 . 2 2 7 7 ARG HG3 H 1 1.682 0.020 . 2 . . . . . . . . 7232 2 55 . 2 2 7 7 ARG HD2 H 1 3.136 0.020 . 2 . . . . . . . . 7232 2 56 . 2 2 7 7 ARG HD3 H 1 3.201 0.020 . 2 . . . . . . . . 7232 2 57 . 2 2 7 7 ARG HE H 1 7.401 0.020 . 1 . . . . . . . . 7232 2 58 . 2 2 8 8 PHE H H 1 8.124 0.020 . 1 . . . . . . . . 7232 2 59 . 2 2 8 8 PHE HA H 1 4.476 0.020 . 1 . . . . . . . . 7232 2 60 . 2 2 8 8 PHE HB2 H 1 3.235 0.020 . 1 . . . . . . . . 7232 2 61 . 2 2 8 8 PHE HB3 H 1 3.235 0.020 . 1 . . . . . . . . 7232 2 62 . 2 2 8 8 PHE HD1 H 1 7.175 0.020 . 1 . . . . . . . . 7232 2 63 . 2 2 8 8 PHE HE1 H 1 7.152 0.020 . 1 . . . . . . . . 7232 2 64 . 2 2 8 8 PHE HZ H 1 7.100 0.020 . 1 . . . . . . . . 7232 2 65 . 2 2 8 8 PHE HE2 H 1 7.152 0.020 . 1 . . . . . . . . 7232 2 66 . 2 2 8 8 PHE HD2 H 1 7.175 0.020 . 1 . . . . . . . . 7232 2 67 . 2 2 9 9 TYR H H 1 8.497 0.020 . 1 . . . . . . . . 7232 2 68 . 2 2 9 9 TYR HA H 1 3.970 0.020 . 1 . . . . . . . . 7232 2 69 . 2 2 9 9 TYR HB2 H 1 3.077 0.020 . 2 . . . . . . . . 7232 2 70 . 2 2 9 9 TYR HB3 H 1 3.248 0.020 . 2 . . . . . . . . 7232 2 71 . 2 2 9 9 TYR HD1 H 1 6.944 0.020 . 1 . . . . . . . . 7232 2 72 . 2 2 9 9 TYR HE1 H 1 6.690 0.020 . 1 . . . . . . . . 7232 2 73 . 2 2 9 9 TYR HE2 H 1 6.690 0.020 . 1 . . . . . . . . 7232 2 74 . 2 2 9 9 TYR HD2 H 1 6.944 0.020 . 1 . . . . . . . . 7232 2 75 . 2 2 10 10 ASN H H 1 8.526 0.020 . 1 . . . . . . . . 7232 2 76 . 2 2 10 10 ASN HA H 1 4.272 0.020 . 1 . . . . . . . . 7232 2 77 . 2 2 10 10 ASN HB2 H 1 2.750 0.020 . 2 . . . . . . . . 7232 2 78 . 2 2 10 10 ASN HB3 H 1 2.906 0.020 . 2 . . . . . . . . 7232 2 79 . 2 2 10 10 ASN HD21 H 1 6.917 0.020 . 2 . . . . . . . . 7232 2 80 . 2 2 10 10 ASN HD22 H 1 7.419 0.020 . 2 . . . . . . . . 7232 2 81 . 2 2 11 11 ASP H H 1 8.343 0.020 . 1 . . . . . . . . 7232 2 82 . 2 2 11 11 ASP HA H 1 4.402 0.020 . 1 . . . . . . . . 7232 2 83 . 2 2 11 11 ASP HB2 H 1 2.594 0.020 . 2 . . . . . . . . 7232 2 84 . 2 2 11 11 ASP HB3 H 1 3.048 0.020 . 2 . . . . . . . . 7232 2 85 . 2 2 12 12 LEU H H 1 8.200 0.020 . 1 . . . . . . . . 7232 2 86 . 2 2 12 12 LEU HA H 1 3.994 0.020 . 1 . . . . . . . . 7232 2 87 . 2 2 12 12 LEU HB2 H 1 1.587 0.020 . 1 . . . . . . . . 7232 2 88 . 2 2 12 12 LEU HB3 H 1 1.587 0.020 . 1 . . . . . . . . 7232 2 89 . 2 2 12 12 LEU HG H 1 1.541 0.020 . 1 . . . . . . . . 7232 2 90 . 2 2 12 12 LEU HD11 H 1 0.772 0.020 . 1 . . . . . . . . 7232 2 91 . 2 2 12 12 LEU HD12 H 1 0.772 0.020 . 1 . . . . . . . . 7232 2 92 . 2 2 12 12 LEU HD13 H 1 0.772 0.020 . 1 . . . . . . . . 7232 2 93 . 2 2 12 12 LEU HD21 H 1 0.772 0.020 . 1 . . . . . . . . 7232 2 94 . 2 2 12 12 LEU HD22 H 1 0.772 0.020 . 1 . . . . . . . . 7232 2 95 . 2 2 12 12 LEU HD23 H 1 0.772 0.020 . 1 . . . . . . . . 7232 2 96 . 2 2 13 13 GLN H H 1 8.120 0.020 . 1 . . . . . . . . 7232 2 97 . 2 2 13 13 GLN HA H 1 3.705 0.020 . 1 . . . . . . . . 7232 2 98 . 2 2 13 13 GLN HB2 H 1 1.939 0.020 . 1 . . . . . . . . 7232 2 99 . 2 2 13 13 GLN HB3 H 1 1.939 0.020 . 1 . . . . . . . . 7232 2 100 . 2 2 13 13 GLN HG2 H 1 2.023 0.020 . 2 . . . . . . . . 7232 2 101 . 2 2 13 13 GLN HG3 H 1 2.173 0.020 . 2 . . . . . . . . 7232 2 102 . 2 2 13 13 GLN HE21 H 1 6.545 0.020 . 2 . . . . . . . . 7232 2 103 . 2 2 13 13 GLN HE22 H 1 6.586 0.020 . 2 . . . . . . . . 7232 2 104 . 2 2 14 14 GLN H H 1 7.775 0.020 . 1 . . . . . . . . 7232 2 105 . 2 2 14 14 GLN HA H 1 4.011 0.020 . 1 . . . . . . . . 7232 2 106 . 2 2 14 14 GLN HB2 H 1 1.956 0.020 . 2 . . . . . . . . 7232 2 107 . 2 2 14 14 GLN HB3 H 1 2.021 0.020 . 2 . . . . . . . . 7232 2 108 . 2 2 14 14 GLN HG2 H 1 2.238 0.020 . 1 . . . . . . . . 7232 2 109 . 2 2 14 14 GLN HG3 H 1 2.238 0.020 . 1 . . . . . . . . 7232 2 110 . 2 2 14 14 GLN HE21 H 1 6.720 0.020 . 2 . . . . . . . . 7232 2 111 . 2 2 14 14 GLN HE22 H 1 7.285 0.020 . 2 . . . . . . . . 7232 2 112 . 2 2 15 15 TYR H H 1 7.887 0.020 . 1 . . . . . . . . 7232 2 113 . 2 2 15 15 TYR HA H 1 4.318 0.020 . 1 . . . . . . . . 7232 2 114 . 2 2 15 15 TYR HB2 H 1 2.977 0.020 . 2 . . . . . . . . 7232 2 115 . 2 2 15 15 TYR HB3 H 1 3.034 0.020 . 2 . . . . . . . . 7232 2 116 . 2 2 15 15 TYR HD1 H 1 6.985 0.020 . 1 . . . . . . . . 7232 2 117 . 2 2 15 15 TYR HE1 H 1 6.707 0.020 . 1 . . . . . . . . 7232 2 118 . 2 2 15 15 TYR HE2 H 1 6.707 0.020 . 1 . . . . . . . . 7232 2 119 . 2 2 15 15 TYR HD2 H 1 6.985 0.020 . 1 . . . . . . . . 7232 2 120 . 2 2 16 16 LEU H H 1 8.297 0.020 . 1 . . . . . . . . 7232 2 121 . 2 2 16 16 LEU HA H 1 4.001 0.020 . 1 . . . . . . . . 7232 2 122 . 2 2 16 16 LEU HB2 H 1 1.761 0.020 . 2 . . . . . . . . 7232 2 123 . 2 2 16 16 LEU HB3 H 1 1.799 0.020 . 2 . . . . . . . . 7232 2 124 . 2 2 16 16 LEU HG H 1 1.547 0.020 . 1 . . . . . . . . 7232 2 125 . 2 2 16 16 LEU HD11 H 1 0.829 0.020 . 1 . . . . . . . . 7232 2 126 . 2 2 16 16 LEU HD12 H 1 0.829 0.020 . 1 . . . . . . . . 7232 2 127 . 2 2 16 16 LEU HD13 H 1 0.829 0.020 . 1 . . . . . . . . 7232 2 128 . 2 2 16 16 LEU HD21 H 1 0.829 0.020 . 1 . . . . . . . . 7232 2 129 . 2 2 16 16 LEU HD22 H 1 0.829 0.020 . 1 . . . . . . . . 7232 2 130 . 2 2 16 16 LEU HD23 H 1 0.829 0.020 . 1 . . . . . . . . 7232 2 131 . 2 2 17 17 ASN H H 1 8.000 0.020 . 1 . . . . . . . . 7232 2 132 . 2 2 17 17 ASN HA H 1 4.437 0.020 . 1 . . . . . . . . 7232 2 133 . 2 2 17 17 ASN HB2 H 1 2.740 0.020 . 2 . . . . . . . . 7232 2 134 . 2 2 17 17 ASN HB3 H 1 2.859 0.020 . 2 . . . . . . . . 7232 2 135 . 2 2 17 17 ASN HD21 H 1 6.847 0.020 . 2 . . . . . . . . 7232 2 136 . 2 2 17 17 ASN HD22 H 1 7.505 0.020 . 2 . . . . . . . . 7232 2 137 . 2 2 18 18 VAL H H 1 7.622 0.020 . 1 . . . . . . . . 7232 2 138 . 2 2 18 18 VAL HA H 1 3.775 0.020 . 1 . . . . . . . . 7232 2 139 . 2 2 18 18 VAL HB H 1 2.249 0.020 . 1 . . . . . . . . 7232 2 140 . 2 2 18 18 VAL HG11 H 1 0.930 0.020 . 2 . . . . . . . . 7232 2 141 . 2 2 18 18 VAL HG12 H 1 0.930 0.020 . 2 . . . . . . . . 7232 2 142 . 2 2 18 18 VAL HG13 H 1 0.930 0.020 . 2 . . . . . . . . 7232 2 143 . 2 2 18 18 VAL HG21 H 1 1.061 0.020 . 2 . . . . . . . . 7232 2 144 . 2 2 18 18 VAL HG22 H 1 1.061 0.020 . 2 . . . . . . . . 7232 2 145 . 2 2 18 18 VAL HG23 H 1 1.061 0.020 . 2 . . . . . . . . 7232 2 146 . 2 2 19 19 VAL H H 1 7.818 0.020 . 1 . . . . . . . . 7232 2 147 . 2 2 19 19 VAL HA H 1 3.854 0.020 . 1 . . . . . . . . 7232 2 148 . 2 2 19 19 VAL HB H 1 2.161 0.020 . 1 . . . . . . . . 7232 2 149 . 2 2 19 19 VAL HG11 H 1 0.889 0.020 . 2 . . . . . . . . 7232 2 150 . 2 2 19 19 VAL HG12 H 1 0.889 0.020 . 2 . . . . . . . . 7232 2 151 . 2 2 19 19 VAL HG13 H 1 0.889 0.020 . 2 . . . . . . . . 7232 2 152 . 2 2 19 19 VAL HG21 H 1 0.946 0.020 . 2 . . . . . . . . 7232 2 153 . 2 2 19 19 VAL HG22 H 1 0.946 0.020 . 2 . . . . . . . . 7232 2 154 . 2 2 19 19 VAL HG23 H 1 0.946 0.020 . 2 . . . . . . . . 7232 2 155 . 2 2 20 20 THR H H 1 7.953 0.020 . 1 . . . . . . . . 7232 2 156 . 2 2 20 20 THR HA H 1 4.153 0.020 . 1 . . . . . . . . 7232 2 157 . 2 2 20 20 THR HB H 1 4.328 0.020 . 1 . . . . . . . . 7232 2 158 . 2 2 20 20 THR HG21 H 1 1.242 0.020 . 1 . . . . . . . . 7232 2 159 . 2 2 20 20 THR HG22 H 1 1.242 0.020 . 1 . . . . . . . . 7232 2 160 . 2 2 20 20 THR HG23 H 1 1.242 0.020 . 1 . . . . . . . . 7232 2 161 . 2 2 21 21 ARG H H 1 7.850 0.020 . 1 . . . . . . . . 7232 2 162 . 2 2 21 21 ARG HA H 1 4.110 0.020 . 1 . . . . . . . . 7232 2 163 . 2 2 21 21 ARG HB2 H 1 1.806 0.020 . 1 . . . . . . . . 7232 2 164 . 2 2 21 21 ARG HB3 H 1 1.806 0.020 . 1 . . . . . . . . 7232 2 165 . 2 2 21 21 ARG HG2 H 1 1.570 0.020 . 1 . . . . . . . . 7232 2 166 . 2 2 21 21 ARG HG3 H 1 1.570 0.020 . 1 . . . . . . . . 7232 2 167 . 2 2 21 21 ARG HD2 H 1 3.118 0.020 . 1 . . . . . . . . 7232 2 168 . 2 2 21 21 ARG HD3 H 1 3.118 0.020 . 1 . . . . . . . . 7232 2 169 . 2 2 21 21 ARG HE H 1 7.206 0.020 . 1 . . . . . . . . 7232 2 170 . 2 2 22 22 HIS H H 1 8.078 0.020 . 1 . . . . . . . . 7232 2 171 . 2 2 22 22 HIS HA H 1 4.434 0.020 . 1 . . . . . . . . 7232 2 172 . 2 2 22 22 HIS HB2 H 1 3.143 0.020 . 2 . . . . . . . . 7232 2 173 . 2 2 22 22 HIS HB3 H 1 3.236 0.020 . 2 . . . . . . . . 7232 2 174 . 2 2 22 22 HIS HD2 H 1 7.150 0.020 . 1 . . . . . . . . 7232 2 175 . 2 2 23 23 ARG H H 1 7.951 0.020 . 1 . . . . . . . . 7232 2 176 . 2 2 23 23 ARG HA H 1 4.116 0.020 . 1 . . . . . . . . 7232 2 177 . 2 2 23 23 ARG HB2 H 1 1.612 0.020 . 1 . . . . . . . . 7232 2 178 . 2 2 23 23 ARG HB3 H 1 1.612 0.020 . 1 . . . . . . . . 7232 2 179 . 2 2 23 23 ARG HG2 H 1 1.331 0.020 . 2 . . . . . . . . 7232 2 180 . 2 2 23 23 ARG HG3 H 1 1.428 0.020 . 2 . . . . . . . . 7232 2 181 . 2 2 23 23 ARG HD2 H 1 3.033 0.020 . 1 . . . . . . . . 7232 2 182 . 2 2 23 23 ARG HD3 H 1 3.033 0.020 . 1 . . . . . . . . 7232 2 183 . 2 2 23 23 ARG HE H 1 7.306 0.020 . 1 . . . . . . . . 7232 2 184 . 2 2 24 24 TYR H H 1 8.004 0.020 . 1 . . . . . . . . 7232 2 185 . 2 2 24 24 TYR HA H 1 4.488 0.020 . 1 . . . . . . . . 7232 2 186 . 2 2 24 24 TYR HB2 H 1 2.792 0.020 . 2 . . . . . . . . 7232 2 187 . 2 2 24 24 TYR HB3 H 1 3.072 0.020 . 2 . . . . . . . . 7232 2 188 . 2 2 24 24 TYR HD1 H 1 7.089 0.020 . 1 . . . . . . . . 7232 2 189 . 2 2 24 24 TYR HE1 H 1 6.756 0.020 . 1 . . . . . . . . 7232 2 190 . 2 2 24 24 TYR HE2 H 1 6.756 0.020 . 1 . . . . . . . . 7232 2 191 . 2 2 24 24 TYR HD2 H 1 7.089 0.020 . 1 . . . . . . . . 7232 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 7232 _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 . 7232 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 8.281 0.020 . 1 . . . . . . . . 7232 3 2 . 3 3 1 1 EAB HA2 H 1 4.405 0.020 . 2 . . . . . . . . 7232 3 3 . 3 3 1 1 EAB HA3 H 1 4.430 0.020 . 2 . . . . . . . . 7232 3 4 . 3 3 1 1 EAB HG2 H 1 7.474 0.020 . 1 . . . . . . . . 7232 3 5 . 3 3 1 1 EAB HD2 H 1 7.393 0.020 . 1 . . . . . . . . 7232 3 6 . 3 3 1 1 EAB HE H 1 7.631 0.020 . 1 . . . . . . . . 7232 3 7 . 3 3 1 1 EAB HG1 H 1 7.819 0.020 . 1 . . . . . . . . 7232 3 8 . 3 3 1 1 EAB HK2 H 1 7.657 0.020 . 1 . . . . . . . . 7232 3 9 . 3 3 1 1 EAB HL H 1 7.360 0.020 . 1 . . . . . . . . 7232 3 10 . 3 3 1 1 EAB HJ1 H 1 7.768 0.020 . 1 . . . . . . . . 7232 3 11 . 3 3 1 1 EAB HM2 H 1 3.829 0.020 . 2 . . . . . . . . 7232 3 12 . 3 3 1 1 EAB HM3 H 1 3.829 0.020 . 2 . . . . . . . . 7232 3 stop_ save_