################################### # 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_shifts_OMTKY3_chain_1_pH6 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shifts_OMTKY3_chain_1_pH6 _Assigned_chem_shift_list.Entry_ID 5520 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $condition_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 . 5520 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 ALA H H 1 8.636 0.05 . 1 . . . . . . . . 5520 1 2 . 1 1 2 2 ALA N N 15 128.187 0.1 . 1 . . . . . . . . 5520 1 3 . 1 1 3 3 ALA H H 1 8.415 0.05 . 1 . . . . . . . . 5520 1 4 . 1 1 3 3 ALA N N 15 125.691 0.1 . 1 . . . . . . . . 5520 1 5 . 1 1 4 4 VAL H H 1 8.152 0.05 . 1 . . . . . . . . 5520 1 6 . 1 1 4 4 VAL N N 15 119.987 0.1 . 1 . . . . . . . . 5520 1 7 . 1 1 5 5 SER H H 1 8.224 0.05 . 1 . . . . . . . . 5520 1 8 . 1 1 5 5 SER N N 15 119.297 0.1 . 1 . . . . . . . . 5520 1 9 . 1 1 6 6 VAL H H 1 8.292 0.05 . 1 . . . . . . . . 5520 1 10 . 1 1 6 6 VAL N N 15 121.474 0.1 . 1 . . . . . . . . 5520 1 11 . 1 1 7 7 ASP H H 1 8.588 0.05 . 1 . . . . . . . . 5520 1 12 . 1 1 7 7 ASP N N 15 126.029 0.1 . 1 . . . . . . . . 5520 1 13 . 1 1 8 8 CYS H H 1 8.923 0.05 . 1 . . . . . . . . 5520 1 14 . 1 1 8 8 CYS N N 15 126.883 0.1 . 1 . . . . . . . . 5520 1 15 . 1 1 9 9 SER H H 1 8.712 0.05 . 1 . . . . . . . . 5520 1 16 . 1 1 9 9 SER N N 15 120.452 0.1 . 1 . . . . . . . . 5520 1 17 . 1 1 10 10 GLU H H 1 8.767 0.05 . 1 . . . . . . . . 5520 1 18 . 1 1 10 10 GLU N N 15 120.89 0.1 . 1 . . . . . . . . 5520 1 19 . 1 1 11 11 TYR H H 1 7.604 0.05 . 1 . . . . . . . . 5520 1 20 . 1 1 11 11 TYR N N 15 120.359 0.1 . 1 . . . . . . . . 5520 1 21 . 1 1 13 13 LYS H H 1 9.047 0.05 . 1 . . . . . . . . 5520 1 22 . 1 1 13 13 LYS N N 15 122.219 0.1 . 1 . . . . . . . . 5520 1 23 . 1 1 15 15 ALA H H 1 7.675 0.05 . 1 . . . . . . . . 5520 1 24 . 1 1 15 15 ALA N N 15 119.539 0.1 . 1 . . . . . . . . 5520 1 25 . 1 1 16 16 CYS H H 1 8.488 0.05 . 1 . . . . . . . . 5520 1 26 . 1 1 16 16 CYS N N 15 118.899 0.1 . 1 . . . . . . . . 5520 1 27 . 1 1 17 17 THR H H 1 8.236 0.05 . 1 . . . . . . . . 5520 1 28 . 1 1 17 17 THR N N 15 117.241 0.1 . 1 . . . . . . . . 5520 1 29 . 1 1 18 18 LEU H H 1 8.051 0.05 . 1 . . . . . . . . 5520 1 30 . 1 1 18 18 LEU N N 15 130.97 0.1 . 1 . . . . . . . . 5520 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_shifts_OMTKY3_chain_2_pH6 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shifts_OMTKY3_chain_2_pH6 _Assigned_chem_shift_list.Entry_ID 5520 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $condition_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 . 5520 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 2 2 TYR H H 1 9.018 0.05 . 1 . . . . 20 . . . 5520 2 2 . 2 2 2 2 TYR N N 15 126.735 0.1 . 1 . . . . 20 . . . 5520 2 3 . 2 2 3 3 ARG H H 1 8.665 0.05 . 1 . . . . 21 . . . 5520 2 4 . 2 2 3 3 ARG N N 15 130.271 0.1 . 1 . . . . 21 . . . 5520 2 5 . 2 2 5 5 LEU H H 1 8.667 0.05 . 1 . . . . 23 . . . 5520 2 6 . 2 2 5 5 LEU N N 15 121.007 0.1 . 1 . . . . 23 . . . 5520 2 7 . 2 2 6 6 CYS H H 1 8.139 0.05 . 1 . . . . 24 . . . 5520 2 8 . 2 2 6 6 CYS N N 15 121.997 0.1 . 1 . . . . 24 . . . 5520 2 9 . 2 2 7 7 GLY H H 1 9.416 0.05 . 1 . . . . 25 . . . 5520 2 10 . 2 2 7 7 GLY N N 15 117.145 0.1 . 1 . . . . 25 . . . 5520 2 11 . 2 2 8 8 SER H H 1 9.366 0.05 . 1 . . . . 26 . . . 5520 2 12 . 2 2 8 8 SER N N 15 119.487 0.1 . 1 . . . . 26 . . . 5520 2 13 . 2 2 9 9 ASP H H 1 8.356 0.05 . 1 . . . . 27 . . . 5520 2 14 . 2 2 9 9 ASP N N 15 122.579 0.1 . 1 . . . . 27 . . . 5520 2 15 . 2 2 10 10 ASN H H 1 8.611 0.05 . 1 . . . . 28 . . . 5520 2 16 . 2 2 10 10 ASN N N 15 116.741 0.1 . 1 . . . . 28 . . . 5520 2 17 . 2 2 11 11 LYS H H 1 7.871 0.05 . 1 . . . . 29 . . . 5520 2 18 . 2 2 11 11 LYS N N 15 120.441 0.1 . 1 . . . . 29 . . . 5520 2 19 . 2 2 12 12 THR H H 1 8.207 0.05 . 1 . . . . 30 . . . 5520 2 20 . 2 2 12 12 THR N N 15 121.624 0.1 . 1 . . . . 30 . . . 5520 2 21 . 2 2 13 13 TYR H H 1 9.774 0.05 . 1 . . . . 31 . . . 5520 2 22 . 2 2 13 13 TYR N N 15 130.745 0.1 . 1 . . . . 31 . . . 5520 2 23 . 2 2 14 14 GLY H H 1 9.234 0.05 . 1 . . . . 32 . . . 5520 2 24 . 2 2 14 14 GLY N N 15 110.594 0.1 . 1 . . . . 32 . . . 5520 2 25 . 2 2 15 15 ASN H H 1 7.482 0.05 . 1 . . . . 33 . . . 5520 2 26 . 2 2 15 15 ASN N N 15 109.614 0.1 . 1 . . . . 33 . . . 5520 2 27 . 2 2 16 16 LYS H H 1 8.863 0.05 . 1 . . . . 34 . . . 5520 2 28 . 2 2 16 16 LYS N N 15 120.534 0.1 . 1 . . . . 34 . . . 5520 2 29 . 2 2 17 17 CYS H H 1 8.323 0.05 . 1 . . . . 35 . . . 5520 2 30 . 2 2 17 17 CYS N N 15 121.652 0.1 . 1 . . . . 35 . . . 5520 2 31 . 2 2 18 18 ASN H H 1 8.575 0.05 . 1 . . . . 36 . . . 5520 2 32 . 2 2 18 18 ASN N N 15 119.455 0.1 . 1 . . . . 36 . . . 5520 2 33 . 2 2 19 19 PHE H H 1 8.136 0.05 . 1 . . . . 37 . . . 5520 2 34 . 2 2 19 19 PHE N N 15 120.793 0.1 . 1 . . . . 37 . . . 5520 2 35 . 2 2 20 20 CYS H H 1 9.136 0.05 . 1 . . . . 38 . . . 5520 2 36 . 2 2 20 20 CYS N N 15 117.925 0.1 . 1 . . . . 38 . . . 5520 2 37 . 2 2 21 21 ASN H H 1 8.151 0.05 . 1 . . . . 39 . . . 5520 2 38 . 2 2 21 21 ASN N N 15 120.693 0.1 . 1 . . . . 39 . . . 5520 2 39 . 2 2 22 22 ALA H H 1 7.235 0.05 . 1 . . . . 40 . . . 5520 2 40 . 2 2 22 22 ALA N N 15 125.015 0.1 . 1 . . . . 40 . . . 5520 2 41 . 2 2 23 23 VAL H H 1 8.472 0.05 . 1 . . . . 41 . . . 5520 2 42 . 2 2 23 23 VAL N N 15 124.848 0.1 . 1 . . . . 41 . . . 5520 2 43 . 2 2 24 24 VAL H H 1 7.982 0.05 . 1 . . . . 42 . . . 5520 2 44 . 2 2 24 24 VAL N N 15 121.849 0.1 . 1 . . . . 42 . . . 5520 2 45 . 2 2 25 25 GLU H H 1 7.805 0.05 . 1 . . . . 43 . . . 5520 2 46 . 2 2 25 25 GLU N N 15 122.201 0.1 . 1 . . . . 43 . . . 5520 2 47 . 2 2 26 26 SER H H 1 7.793 0.05 . 1 . . . . 44 . . . 5520 2 48 . 2 2 26 26 SER N N 15 114.405 0.1 . 1 . . . . 44 . . . 5520 2 49 . 2 2 27 27 ASN H H 1 8.428 0.05 . 1 . . . . 45 . . . 5520 2 50 . 2 2 27 27 ASN N N 15 121.85 0.1 . 1 . . . . 45 . . . 5520 2 51 . 2 2 28 28 GLY H H 1 8.052 0.05 . 1 . . . . 46 . . . 5520 2 52 . 2 2 28 28 GLY N N 15 104.487 0.1 . 1 . . . . 46 . . . 5520 2 53 . 2 2 29 29 THR H H 1 7.573 0.05 . 1 . . . . 47 . . . 5520 2 54 . 2 2 29 29 THR N N 15 112.204 0.1 . 1 . . . . 47 . . . 5520 2 55 . 2 2 30 30 LEU H H 1 7.708 0.05 . 1 . . . . 48 . . . 5520 2 56 . 2 2 30 30 LEU N N 15 126.166 0.1 . 1 . . . . 48 . . . 5520 2 57 . 2 2 31 31 THR H H 1 8.548 0.05 . 1 . . . . 49 . . . 5520 2 58 . 2 2 31 31 THR N N 15 117.08 0.1 . 1 . . . . 49 . . . 5520 2 59 . 2 2 32 32 LEU H H 1 8.733 0.05 . 1 . . . . 50 . . . 5520 2 60 . 2 2 32 32 LEU N N 15 123.172 0.1 . 1 . . . . 50 . . . 5520 2 61 . 2 2 33 33 SER H H 1 8.925 0.05 . 1 . . . . 51 . . . 5520 2 62 . 2 2 33 33 SER N N 15 124.592 0.1 . 1 . . . . 51 . . . 5520 2 63 . 2 2 34 34 HIS H H 1 7.236 0.05 . 1 . . . . 52 . . . 5520 2 64 . 2 2 34 34 HIS N N 15 109.029 0.1 . 1 . . . . 52 . . . 5520 2 65 . 2 2 35 35 PHE H H 1 9.095 0.05 . 1 . . . . 53 . . . 5520 2 66 . 2 2 35 35 PHE N N 15 121.032 0.1 . 1 . . . . 53 . . . 5520 2 67 . 2 2 36 36 GLY H H 1 8.438 0.05 . 1 . . . . 54 . . . 5520 2 68 . 2 2 36 36 GLY N N 15 115.839 0.1 . 1 . . . . 54 . . . 5520 2 69 . 2 2 37 37 LYS H H 1 7.974 0.05 . 1 . . . . 55 . . . 5520 2 70 . 2 2 37 37 LYS N N 15 114.849 0.1 . 1 . . . . 55 . . . 5520 2 71 . 2 2 38 38 CYS H H 1 8.214 0.05 . 1 . . . . 56 . . . 5520 2 72 . 2 2 38 38 CYS N N 15 125.807 0.1 . 1 . . . . 56 . . . 5520 2 stop_ save_