################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_pH_7.4 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_pH_7.4 _Assigned_chem_shift_list.Entry_ID 25121 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $pH_7.4_Sample_condition _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 25121 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.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 LEU H H 1 9.794 . . . . . . . . 2 LEU HN . 25121 1 2 . 1 1 2 2 LEU N N 15 126.238 . . . . . . . . 2 LEU N . 25121 1 3 . 1 1 3 3 GLY H H 1 9.184 . . . . . . . . 3 GLY NH . 25121 1 4 . 1 1 3 3 GLY N N 15 106.431 . . . . . . . . 3 GLY N . 25121 1 5 . 1 1 4 4 GLY H H 1 8.498 . . . . . . . . 4 GLY NH . 25121 1 6 . 1 1 4 4 GLY N N 15 109.07 . . . . . . . . 4 GLY N . 25121 1 7 . 1 1 5 5 ALA H H 1 8.426 . . . . . . . . 5 ALA NH . 25121 1 8 . 1 1 5 5 ALA N N 15 126.456 . . . . . . . . 5 ALA N . 25121 1 9 . 1 1 6 6 ILE H H 1 8.081 . . . . . . . . 6 ILE NH . 25121 1 10 . 1 1 6 6 ILE N N 15 118.335 . . . . . . . . 6 ILE N . 25121 1 11 . 1 1 7 7 ALA H H 1 8.167 . . . . . . . . 7 ALA NH . 25121 1 12 . 1 1 7 7 ALA N N 15 120.068 . . . . . . . . 7 ALA N . 25121 1 13 . 1 1 8 8 GLY H H 1 8.353 . . . . . . . . 8 GLY NH . 25121 1 14 . 1 1 8 8 GLY N N 15 105.519 . . . . . . . . 8 GLY N . 25121 1 15 . 1 1 9 9 PHE H H 1 8.305 . . . . . . . . 9 PHE NH . 25121 1 16 . 1 1 9 9 PHE N N 15 122.983 . . . . . . . . 9 PHE N . 25121 1 17 . 1 1 10 10 ILE H H 1 7.885 . . . . . . . . 10 ILE NH . 25121 1 18 . 1 1 10 10 ILE N N 15 119.032 . . . . . . . . 10 ILE N . 25121 1 19 . 1 1 11 11 GLU H H 1 7.773 . . . . . . . . 11 GLU NH . 25121 1 20 . 1 1 11 11 GLU N N 15 115.351 . . . . . . . . 11 GLU N . 25121 1 21 . 1 1 12 12 GLY H H 1 8.433 . . . . . . . . 12 GLY NH . 25121 1 22 . 1 1 12 12 GLY N N 15 105.299 . . . . . . . . 12 GLY N . 25121 1 23 . 1 1 13 13 GLY H H 1 8.365 . . . . . . . . 13 GLY NH . 25121 1 24 . 1 1 13 13 GLY N N 15 112.051 . . . . . . . . 13 GLY N . 25121 1 25 . 1 1 14 14 TRP H H 1 9.054 . . . . . . . . 14 TRP NH . 25121 1 26 . 1 1 14 14 TRP HE1 H 1 10.736 . . . . . . . . 14 TRP HE1 . 25121 1 27 . 1 1 14 14 TRP N N 15 124.361 . . . . . . . . 14 TRP N . 25121 1 28 . 1 1 14 14 TRP NE1 N 15 130.598 . . . . . . . . 14 TRP NE1 . 25121 1 29 . 1 1 15 15 THR H H 1 8.585 . . . . . . . . 15 THR HN . 25121 1 30 . 1 1 15 15 THR N N 15 110.617 . . . . . . . . 15 THR N . 25121 1 31 . 1 1 16 16 GLY H H 1 7.23 . . . . . . . . 16 GLY HN . 25121 1 32 . 1 1 16 16 GLY N N 15 108.935 . . . . . . . . 16 GLY N . 25121 1 33 . 1 1 17 17 MET H H 1 8.502 . . . . . . . . 17 MET HN . 25121 1 34 . 1 1 17 17 MET N N 15 124.743 . . . . . . . . 17 MET N . 25121 1 35 . 1 1 18 18 ILE H H 1 7.816 . . . . . . . . 18 ILE NH . 25121 1 36 . 1 1 18 18 ILE N N 15 119.297 . . . . . . . . 18 ILE N . 25121 1 37 . 1 1 19 19 ASP H H 1 7.978 . . . . . . . . 19 ASP NH . 25121 1 38 . 1 1 19 19 ASP N N 15 118.53 . . . . . . . . 19 ASP N . 25121 1 39 . 1 1 20 20 GLY H H 1 8.353 . . . . . . . . 20 GLY NH . 25121 1 40 . 1 1 20 20 GLY N N 15 107.146 . . . . . . . . 20 GLY N . 25121 1 41 . 1 1 21 21 TRP H H 1 8.544 . . . . . . . . 21 TRP NH . 25121 1 42 . 1 1 21 21 TRP HE1 H 1 10.359 . . . . . . . . 21 TRP HE1 . 25121 1 43 . 1 1 21 21 TRP N N 15 123.706 . . . . . . . . 21 TRP N . 25121 1 44 . 1 1 21 21 TRP NE1 N 15 129.845 . . . . . . . . 21 TRP NE1 . 25121 1 45 . 1 1 22 22 TYR H H 1 7.658 . . . . . . . . 22 TYR NH . 25121 1 46 . 1 1 22 22 TYR N N 15 113.207 . . . . . . . . 22 TYR N . 25121 1 47 . 1 1 23 23 GLY H H 1 7.959 . . . . . . . . 23 GLY NH . 25121 1 48 . 1 1 23 23 GLY N N 15 107.912 . . . . . . . . 23 GLY N . 25121 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_assigned_chem_shift_list_pH_4.2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_pH_4.2 _Assigned_chem_shift_list.Entry_ID 25121 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $pH_4.2_Sample_condition _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 2 '2D 1H-15N HSQC' . . . 25121 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.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 LEU H H 1 9.785 . . . . . . . . 2 LEU HN . 25121 2 2 . 1 1 2 2 LEU N N 15 125.469 . . . . . . . . 2 LEU N . 25121 2 3 . 1 1 3 3 GLY H H 1 9.203 . . . . . . . . 3 GLY NH . 25121 2 4 . 1 1 3 3 GLY N N 15 105.89 . . . . . . . . 3 GLY N . 25121 2 5 . 1 1 4 4 GLY H H 1 8.52 . . . . . . . . 4 GLY NH . 25121 2 6 . 1 1 4 4 GLY N N 15 108.134 . . . . . . . . 4 GLY N . 25121 2 7 . 1 1 5 5 ALA H H 1 8.382 . . . . . . . . 5 ALA NH . 25121 2 8 . 1 1 5 5 ALA N N 15 125.428 . . . . . . . . 5 ALA N . 25121 2 9 . 1 1 6 6 ILE H H 1 8.082 . . . . . . . . 6 ILE NH . 25121 2 10 . 1 1 6 6 ILE N N 15 117.637 . . . . . . . . 6 ILE N . 25121 2 11 . 1 1 7 7 ALA H H 1 8.235 . . . . . . . . 7 ALA NH . 25121 2 12 . 1 1 7 7 ALA N N 15 119.43 . . . . . . . . 7 ALA N . 25121 2 13 . 1 1 8 8 GLY H H 1 8.296 . . . . . . . . 8 GLY NH . 25121 2 14 . 1 1 8 8 GLY N N 15 103.946 . . . . . . . . 8 GLY N . 25121 2 15 . 1 1 9 9 PHE H H 1 8.237 . . . . . . . . 9 PHE NH . 25121 2 16 . 1 1 9 9 PHE N N 15 121.963 . . . . . . . . 9 PHE N . 25121 2 17 . 1 1 10 10 ILE H H 1 7.895 . . . . . . . . 10 ILE NH . 25121 2 18 . 1 1 10 10 ILE N N 15 118.043 . . . . . . . . 10 ILE N . 25121 2 19 . 1 1 11 11 GLU H H 1 8 . . . . . . . . 11 GLU NH . 25121 2 20 . 1 1 11 11 GLU N N 15 113.324 . . . . . . . . 11 GLU N . 25121 2 21 . 1 1 12 12 GLY H H 1 8.343 . . . . . . . . 12 GLY NH . 25121 2 22 . 1 1 12 12 GLY N N 15 105.055 . . . . . . . . 12 GLY N . 25121 2 23 . 1 1 13 13 GLY H H 1 8.278 . . . . . . . . 13 GLY NH . 25121 2 24 . 1 1 13 13 GLY N N 15 110.948 . . . . . . . . 13 GLY N . 25121 2 25 . 1 1 14 14 TRP H H 1 8.969 . . . . . . . . 14 TRP NH . 25121 2 26 . 1 1 14 14 TRP HE1 H 1 10.68 . . . . . . . . 14 TRP HE1 . 25121 2 27 . 1 1 14 14 TRP N N 15 123.246 . . . . . . . . 14 TRP N . 25121 2 28 . 1 1 14 14 TRP NE1 N 15 129.807 . . . . . . . . 14 TRP NE1 . 25121 2 29 . 1 1 15 15 THR H H 1 8.539 . . . . . . . . 15 THR HN . 25121 2 30 . 1 1 15 15 THR N N 15 110.631 . . . . . . . . 15 THR N . 25121 2 31 . 1 1 16 16 GLY H H 1 7.312 . . . . . . . . 16 GLY HN . 25121 2 32 . 1 1 16 16 GLY N N 15 108.075 . . . . . . . . 16 GLY N . 25121 2 33 . 1 1 17 17 MET H H 1 8.408 . . . . . . . . 17 MET HN . 25121 2 34 . 1 1 17 17 MET N N 15 123.557 . . . . . . . . 17 MET N . 25121 2 35 . 1 1 18 18 ILE H H 1 7.882 . . . . . . . . 18 ILE NH . 25121 2 36 . 1 1 18 18 ILE N N 15 118.441 . . . . . . . . 18 ILE N . 25121 2 37 . 1 1 19 19 ASP H H 1 8.114 . . . . . . . . 19 ASP NH . 25121 2 38 . 1 1 19 19 ASP N N 15 117.452 . . . . . . . . 19 ASP N . 25121 2 39 . 1 1 20 20 GLY H H 1 8.325 . . . . . . . . 20 GLY NH . 25121 2 40 . 1 1 20 20 GLY N N 15 106.731 . . . . . . . . 20 GLY N . 25121 2 41 . 1 1 21 21 TRP H H 1 8.467 . . . . . . . . 21 TRP NH . 25121 2 42 . 1 1 21 21 TRP HE1 H 1 10.361 . . . . . . . . 21 TRP HE1 . 25121 2 43 . 1 1 21 21 TRP N N 15 122.702 . . . . . . . . 21 TRP N . 25121 2 44 . 1 1 21 21 TRP NE1 N 15 129.122 . . . . . . . . 21 TRP NE1 . 25121 2 45 . 1 1 22 22 TYR H H 1 7.704 . . . . . . . . 22 TYR NH . 25121 2 46 . 1 1 22 22 TYR N N 15 112.897 . . . . . . . . 22 TYR N . 25121 2 47 . 1 1 23 23 GLY H H 1 7.927 . . . . . . . . 23 GLY NH . 25121 2 48 . 1 1 23 23 GLY N N 15 107.093 . . . . . . . . 23 GLY N . 25121 2 stop_ save_