################################### # 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 52889 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_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 NCA' . . . 52889 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 52889 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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 29 29 GLY C C 13 174.162 0.000 . 1 . . . . . 28 G C . 52889 1 2 . 1 . 1 30 30 ILE C C 13 174.921 0.000 . 1 . . . . . 29 I C . 52889 1 3 . 1 . 1 30 30 ILE N N 15 122.265 0.000 . 1 . . . . . 29 I N . 52889 1 4 . 1 . 1 31 31 THR C C 13 174.219 0.000 . 1 . . . . . 30 T C . 52889 1 5 . 1 . 1 31 31 THR CA C 13 62.258 0.000 . 1 . . . . . 30 T CA . 52889 1 6 . 1 . 1 31 31 THR N N 15 115.091 0.038 . 1 . . . . . 30 T N . 52889 1 7 . 1 . 1 32 32 LYS C C 13 175.593 0.000 . 1 . . . . . 31 K C . 52889 1 8 . 1 . 1 32 32 LYS CA C 13 61.407 0.000 . 1 . . . . . 31 K CA . 52889 1 9 . 1 . 1 32 32 LYS N N 15 119.275 0.073 . 1 . . . . . 31 K N . 52889 1 10 . 1 . 1 33 33 PRO CA C 13 66.137 0.000 . 1 . . . . . 32 P CA . 52889 1 11 . 1 . 1 33 33 PRO N N 15 134.121 0.020 . 1 . . . . . 32 P N . 52889 1 12 . 1 . 1 34 34 ALA CA C 13 55.878 0.000 . 1 . . . . . 33 A CA . 52889 1 13 . 1 . 1 34 34 ALA N N 15 120.174 0.000 . 1 . . . . . 33 A N . 52889 1 14 . 1 . 1 37 37 ARG CA C 13 60.953 0.000 . 1 . . . . . 36 R CA . 52889 1 15 . 1 . 1 37 37 ARG N N 15 117.702 0.000 . 1 . . . . . 36 R N . 52889 1 16 . 1 . 1 39 39 ALA C C 13 180.501 0.000 . 1 . . . . . 38 A C . 52889 1 17 . 1 . 1 39 39 ALA CA C 13 55.415 0.000 . 1 . . . . . 38 A CA . 52889 1 18 . 1 . 1 39 39 ALA N N 15 120.450 0.000 . 1 . . . . . 38 A N . 52889 1 19 . 1 . 1 40 40 ARG N N 15 118.537 0.000 . 1 . . . . . 39 R N . 52889 1 20 . 1 . 1 41 41 ARG C C 13 177.846 0.000 . 1 . . . . . 40 R C . 52889 1 21 . 1 . 1 42 42 GLY C C 13 172.283 0.000 . 1 . . . . . 41 G C . 52889 1 22 . 1 . 1 42 42 GLY CA C 13 45.688 0.000 . 1 . . . . . 41 G CA . 52889 1 23 . 1 . 1 42 42 GLY N N 15 106.602 0.013 . 1 . . . . . 41 G N . 52889 1 24 . 1 . 1 43 43 GLY C C 13 173.831 0.000 . 1 . . . . . 42 G C . 52889 1 25 . 1 . 1 43 43 GLY CA C 13 45.144 0.000 . 1 . . . . . 42 G CA . 52889 1 26 . 1 . 1 43 43 GLY N N 15 105.389 0.015 . 1 . . . . . 42 G N . 52889 1 27 . 1 . 1 44 44 VAL C C 13 176.414 0.218 . 1 . . . . . 43 V C . 52889 1 28 . 1 . 1 44 44 VAL CA C 13 63.138 0.000 . 1 . . . . . 43 V CA . 52889 1 29 . 1 . 1 44 44 VAL N N 15 120.551 0.013 . 1 . . . . . 43 V N . 52889 1 30 . 1 . 1 45 45 LYS CA C 13 57.599 0.000 . 6 . . . . . 44 K CA . 52889 1 31 . 1 . 1 45 45 LYS N N 15 126.462 0.052 . 6 . . . . . 44 K N . 52889 1 32 . 1 . 1 46 46 ARG C C 13 174.321 0.000 . 1 . . . . . 45 R C . 52889 1 33 . 1 . 1 46 46 ARG CA C 13 55.017 0.000 . 1 . . . . . 45 R CA . 52889 1 34 . 1 . 1 46 46 ARG N N 15 122.216 0.000 . 1 . . . . . 45 R N . 52889 1 35 . 1 . 1 47 47 ILE N N 15 125.240 0.000 . 1 . . . . . 46 I N . 52889 1 36 . 1 . 1 48 48 SER C C 13 176.798 0.000 . 1 . . . . . 47 S C . 52889 1 37 . 1 . 1 49 49 GLY CA C 13 47.742 0.000 . 1 . . . . . 48 G CA . 52889 1 38 . 1 . 1 49 49 GLY N N 15 115.225 0.124 . 1 . . . . . 48 G N . 52889 1 39 . 1 . 1 52 52 TYR CA C 13 63.426 0.000 . 1 . . . . . 51 Y CA . 52889 1 40 . 1 . 1 52 52 TYR N N 15 120.893 0.000 . 1 . . . . . 51 Y N . 52889 1 41 . 1 . 1 54 54 GLU C C 13 179.375 0.000 . 1 . . . . . 53 E C . 52889 1 42 . 1 . 1 55 55 THR CA C 13 68.045 0.000 . 1 . . . . . 54 T CA . 52889 1 43 . 1 . 1 55 55 THR N N 15 115.143 0.083 . 1 . . . . . 54 T N . 52889 1 44 . 1 . 1 56 56 ARG C C 13 177.776 0.000 . 1 . . . . . 55 R C . 52889 1 45 . 1 . 1 56 56 ARG CA C 13 61.902 0.000 . 1 . . . . . 55 R CA . 52889 1 46 . 1 . 1 56 56 ARG N N 15 120.994 0.000 . 1 . . . . . 55 R N . 52889 1 47 . 1 . 1 57 57 GLY CA C 13 47.711 0.000 . 1 . . . . . 56 G CA . 52889 1 48 . 1 . 1 57 57 GLY N N 15 104.644 0.067 . 1 . . . . . 56 G N . 52889 1 49 . 1 . 1 58 58 VAL C C 13 178.761 0.000 . 1 . . . . . 57 V C . 52889 1 50 . 1 . 1 58 58 VAL CA C 13 66.105 0.000 . 1 . . . . . 57 V CA . 52889 1 51 . 1 . 1 58 58 VAL N N 15 121.207 0.000 . 1 . . . . . 57 V N . 52889 1 52 . 1 . 1 59 59 LEU N N 15 121.838 0.000 . 1 . . . . . 58 L N . 52889 1 53 . 1 . 1 62 62 PHE CA C 13 61.893 0.000 . 1 . . . . . 61 F CA . 52889 1 54 . 1 . 1 62 62 PHE N N 15 120.526 0.000 . 1 . . . . . 61 F N . 52889 1 55 . 1 . 1 66 66 VAL CA C 13 66.354 0.000 . 1 . . . . . 65 V CA . 52889 1 56 . 1 . 1 66 66 VAL N N 15 118.701 0.000 . 1 . . . . . 65 V N . 52889 1 57 . 1 . 1 67 67 ILE CA C 13 66.712 0.000 . 1 . . . . . 66 I CA . 52889 1 58 . 1 . 1 67 67 ILE N N 15 119.592 0.000 . 1 . . . . . 66 I N . 52889 1 59 . 1 . 1 70 70 ALA C C 13 178.971 0.000 . 1 . . . . . 69 A C . 52889 1 60 . 1 . 1 70 70 ALA CA C 13 55.552 0.000 . 1 . . . . . 69 A CA . 52889 1 61 . 1 . 1 70 70 ALA N N 15 122.988 0.000 . 1 . . . . . 69 A N . 52889 1 62 . 1 . 1 71 71 VAL N N 15 113.747 0.000 . 1 . . . . . 70 V N . 52889 1 63 . 1 . 1 72 72 THR CA C 13 67.553 0.000 . 1 . . . . . 71 T CA . 52889 1 64 . 1 . 1 72 72 THR N N 15 120.746 0.000 . 1 . . . . . 71 T N . 52889 1 65 . 1 . 1 74 74 THR CA C 13 67.780 0.000 . 1 . . . . . 73 T CA . 52889 1 66 . 1 . 1 74 74 THR N N 15 121.240 0.000 . 1 . . . . . 73 T N . 52889 1 67 . 1 . 1 77 77 ALA C C 13 175.634 0.000 . 1 . . . . . 76 A C . 52889 1 68 . 1 . 1 77 77 ALA CA C 13 52.228 0.000 . 6 . . . . . 76 A CA . 52889 1 69 . 1 . 1 77 77 ALA N N 15 118.896 0.000 . 6 . . . . . 76 A N . 52889 1 70 . 1 . 1 78 78 LYS N N 15 113.883 0.000 . 1 . . . . . 77 K N . 52889 1 71 . 1 . 1 79 79 ARG C C 13 175.807 0.000 . 1 . . . . . 78 R C . 52889 1 72 . 1 . 1 80 80 LYS N N 15 117.030 0.000 . 1 . . . . . 79 K N . 52889 1 73 . 1 . 1 81 81 THR C C 13 172.511 0.000 . 1 . . . . . 80 T C . 52889 1 74 . 1 . 1 81 81 THR CA C 13 60.612 0.000 . 1 . . . . . 80 T CA . 52889 1 75 . 1 . 1 81 81 THR N N 15 117.072 0.000 . 1 . . . . . 80 T N . 52889 1 76 . 1 . 1 82 82 VAL CA C 13 62.126 0.000 . 1 . . . . . 81 V CA . 52889 1 77 . 1 . 1 82 82 VAL N N 15 127.272 0.045 . 1 . . . . . 81 V N . 52889 1 78 . 1 . 1 84 84 ALA CA C 13 56.141 0.000 . 1 . . . . . 83 A CA . 52889 1 79 . 1 . 1 84 84 ALA N N 15 122.256 0.000 . 1 . . . . . 83 A N . 52889 1 80 . 1 . 1 87 87 VAL CA C 13 67.177 0.000 . 1 . . . . . 86 V CA . 52889 1 81 . 1 . 1 87 87 VAL N N 15 117.615 0.000 . 1 . . . . . 86 V N . 52889 1 82 . 1 . 1 90 90 ALA CA C 13 55.871 0.000 . 1 . . . . . 89 A CA . 52889 1 83 . 1 . 1 90 90 ALA N N 15 124.603 0.000 . 1 . . . . . 89 A N . 52889 1 84 . 1 . 1 102 102 GLY CA C 13 47.073 0.000 . 1 . . . . . 101 G CA . 52889 1 85 . 1 . 1 102 102 GLY N N 15 115.053 0.000 . 1 . . . . . 101 G N . 52889 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_chemical_shifts_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_2 _Assigned_chem_shift_list.Entry_ID 52889 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_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 NCO' . . . 52889 2 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 52889 2 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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 45 45 LYS CA C 13 58.096 0.000 . 6 . . . . . 44 K CA . 52889 2 2 . 1 . 1 45 45 LYS N N 15 126.504 0.014 . 6 . . . . . 44 K N . 52889 2 3 . 1 . 1 77 77 ALA CA C 13 51.913 0.000 . 6 . . . . . 76 A CA . 52889 2 4 . 1 . 1 77 77 ALA N N 15 119.576 0.000 . 6 . . . . . 76 A N . 52889 2 stop_ save_