################################### # 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 52183 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'SIRT1 141-233 1H15N13C Assignments' _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 '3D HNCACB' . . . 52183 1 3 '3D HNCOCACB' . . . 52183 1 4 '3D HNCO' . . . 52183 1 5 '3D HNCACO' . . . 52183 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 . . 52183 1 2 $software_2 . . 52183 1 3 $software_3 . . 52183 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 3 3 PHE H H 1 8.359 0.020 . 1 . . . . . 0 PHE H . 52183 1 2 . 1 . 1 3 3 PHE CA C 13 57.810 0.3 . 1 . . . . . 0 PHE CA . 52183 1 3 . 1 . 1 3 3 PHE CB C 13 39.473 0.3 . 1 . . . . . 0 PHE CB . 52183 1 4 . 1 . 1 3 3 PHE N N 15 120.493 0.3 . 1 . . . . . 0 PHE N . 52183 1 5 . 1 . 1 4 4 GLY H H 1 8.246 0.020 . 1 . . . . . 141 GLY H . 52183 1 6 . 1 . 1 4 4 GLY CA C 13 45.244 0.3 . 1 . . . . . 141 GLY CA . 52183 1 7 . 1 . 1 4 4 GLY N N 15 110.505 0.3 . 1 . . . . . 141 GLY N . 52183 1 8 . 1 . 1 5 5 TYR H H 1 7.989 0.020 . 1 . . . . . 142 TYR H . 52183 1 9 . 1 . 1 5 5 TYR CA C 13 58.272 0.3 . 1 . . . . . 142 TYR CA . 52183 1 10 . 1 . 1 5 5 TYR CB C 13 38.654 0.3 . 1 . . . . . 142 TYR CB . 52183 1 11 . 1 . 1 5 5 TYR N N 15 120.160 0.3 . 1 . . . . . 142 TYR N . 52183 1 12 . 1 . 1 6 6 ARG H H 1 8.117 0.020 . 1 . . . . . 143 ARG H . 52183 1 13 . 1 . 1 6 6 ARG CA C 13 56.026 0.3 . 1 . . . . . 143 ARG CA . 52183 1 14 . 1 . 1 6 6 ARG CB C 13 30.836 0.3 . 1 . . . . . 143 ARG CB . 52183 1 15 . 1 . 1 6 6 ARG N N 15 122.369 0.3 . 1 . . . . . 143 ARG N . 52183 1 16 . 1 . 1 7 7 ASP H H 1 8.161 0.020 . 1 . . . . . 144 ASP H . 52183 1 17 . 1 . 1 7 7 ASP CA C 13 54.701 0.3 . 1 . . . . . 144 ASP CA . 52183 1 18 . 1 . 1 7 7 ASP CB C 13 41.040 0.3 . 1 . . . . . 144 ASP CB . 52183 1 19 . 1 . 1 7 7 ASP N N 15 120.714 0.3 . 1 . . . . . 144 ASP N . 52183 1 20 . 1 . 1 8 8 ASN H H 1 8.256 0.020 . 1 . . . . . 145 ASN H . 52183 1 21 . 1 . 1 8 8 ASN CA C 13 53.666 0.3 . 1 . . . . . 145 ASN CA . 52183 1 22 . 1 . 1 8 8 ASN CB C 13 38.687 0.3 . 1 . . . . . 145 ASN CB . 52183 1 23 . 1 . 1 8 8 ASN N N 15 118.047 0.3 . 1 . . . . . 145 ASN N . 52183 1 24 . 1 . 1 9 9 LEU H H 1 8.084 0.020 . 1 . . . . . 146 LEU H . 52183 1 25 . 1 . 1 9 9 LEU CA C 13 55.589 0.3 . 1 . . . . . 146 LEU CA . 52183 1 26 . 1 . 1 9 9 LEU CB C 13 42.138 0.3 . 1 . . . . . 146 LEU CB . 52183 1 27 . 1 . 1 9 9 LEU N N 15 121.404 0.3 . 1 . . . . . 146 LEU N . 52183 1 28 . 1 . 1 10 10 LEU H H 1 7.983 0.020 . 1 . . . . . 147 LEU H . 52183 1 29 . 1 . 1 10 10 LEU CA C 13 55.056 0.3 . 1 . . . . . 147 LEU CA . 52183 1 30 . 1 . 1 10 10 LEU CB C 13 42.265 0.3 . 1 . . . . . 147 LEU CB . 52183 1 31 . 1 . 1 10 10 LEU N N 15 121.461 0.3 . 1 . . . . . 147 LEU N . 52183 1 32 . 1 . 1 11 11 PHE H H 1 8.163 0.020 . 1 . . . . . 148 PHE H . 52183 1 33 . 1 . 1 11 11 PHE CA C 13 57.556 0.3 . 1 . . . . . 148 PHE CA . 52183 1 34 . 1 . 1 11 11 PHE CB C 13 39.727 0.3 . 1 . . . . . 148 PHE CB . 52183 1 35 . 1 . 1 11 11 PHE N N 15 119.967 0.3 . 1 . . . . . 148 PHE N . 52183 1 36 . 1 . 1 12 12 GLY H H 1 8.272 0.020 . 1 . . . . . 149 GLY H . 52183 1 37 . 1 . 1 12 12 GLY CA C 13 45.376 0.3 . 1 . . . . . 149 GLY CA . 52183 1 38 . 1 . 1 12 12 GLY N N 15 110.113 0.3 . 1 . . . . . 149 GLY N . 52183 1 39 . 1 . 1 13 13 ASP H H 1 8.220 0.020 . 1 . . . . . 150 ASP H . 52183 1 40 . 1 . 1 13 13 ASP CA C 13 54.503 0.3 . 1 . . . . . 150 ASP CA . 52183 1 41 . 1 . 1 13 13 ASP CB C 13 41.242 0.3 . 1 . . . . . 150 ASP CB . 52183 1 42 . 1 . 1 13 13 ASP N N 15 120.412 0.3 . 1 . . . . . 150 ASP N . 52183 1 43 . 1 . 1 14 14 GLU H H 1 8.434 0.020 . 1 . . . . . 151 GLU H . 52183 1 44 . 1 . 1 14 14 GLU CA C 13 57.061 0.3 . 1 . . . . . 151 GLU CA . 52183 1 45 . 1 . 1 14 14 GLU CB C 13 30.088 0.3 . 1 . . . . . 151 GLU CB . 52183 1 46 . 1 . 1 14 14 GLU N N 15 120.612 0.3 . 1 . . . . . 151 GLU N . 52183 1 47 . 1 . 1 15 15 ILE H H 1 8.102 0.020 . 1 . . . . . 152 ILE H . 52183 1 48 . 1 . 1 15 15 ILE CA C 13 61.426 0.3 . 1 . . . . . 152 ILE CA . 52183 1 49 . 1 . 1 15 15 ILE CB C 13 38.331 0.3 . 1 . . . . . 152 ILE CB . 52183 1 50 . 1 . 1 15 15 ILE N N 15 121.385 0.3 . 1 . . . . . 152 ILE N . 52183 1 51 . 1 . 1 16 16 ILE H H 1 8.166 0.020 . 1 . . . . . 153 ILE H . 52183 1 52 . 1 . 1 16 16 ILE CA C 13 61.271 0.3 . 1 . . . . . 153 ILE CA . 52183 1 53 . 1 . 1 16 16 ILE CB C 13 38.261 0.3 . 1 . . . . . 153 ILE CB . 52183 1 54 . 1 . 1 16 16 ILE N N 15 124.670 0.3 . 1 . . . . . 153 ILE N . 52183 1 55 . 1 . 1 17 17 THR H H 1 8.167 0.020 . 1 . . . . . 154 THR H . 52183 1 56 . 1 . 1 17 17 THR CA C 13 61.886 0.3 . 1 . . . . . 154 THR CA . 52183 1 57 . 1 . 1 17 17 THR CB C 13 69.654 0.3 . 1 . . . . . 154 THR CB . 52183 1 58 . 1 . 1 17 17 THR N N 15 117.287 0.3 . 1 . . . . . 154 THR N . 52183 1 59 . 1 . 1 18 18 ASN H H 1 8.466 0.020 . 1 . . . . . 155 ASN H . 52183 1 60 . 1 . 1 18 18 ASN CA C 13 53.228 0.3 . 1 . . . . . 155 ASN CA . 52183 1 61 . 1 . 1 18 18 ASN CB C 13 39.171 0.3 . 1 . . . . . 155 ASN CB . 52183 1 62 . 1 . 1 18 18 ASN N N 15 121.578 0.3 . 1 . . . . . 155 ASN N . 52183 1 63 . 1 . 1 19 19 GLY H H 1 8.262 0.020 . 1 . . . . . 156 GLY H . 52183 1 64 . 1 . 1 19 19 GLY CA C 13 45.247 0.3 . 1 . . . . . 156 GLY CA . 52183 1 65 . 1 . 1 19 19 GLY N N 15 108.690 0.3 . 1 . . . . . 156 GLY N . 52183 1 66 . 1 . 1 20 20 PHE H H 1 8.057 0.020 . 1 . . . . . 157 PHE H . 52183 1 67 . 1 . 1 20 20 PHE CA C 13 57.793 0.3 . 1 . . . . . 157 PHE CA . 52183 1 68 . 1 . 1 20 20 PHE CB C 13 39.533 0.3 . 1 . . . . . 157 PHE CB . 52183 1 69 . 1 . 1 20 20 PHE N N 15 119.805 0.3 . 1 . . . . . 157 PHE N . 52183 1 70 . 1 . 1 21 21 HIS H H 1 8.232 0.020 . 1 . . . . . 158 HIS H . 52183 1 71 . 1 . 1 21 21 HIS CA C 13 55.700 0.3 . 1 . . . . . 158 HIS CA . 52183 1 72 . 1 . 1 21 21 HIS CB C 13 30.336 0.3 . 1 . . . . . 158 HIS CB . 52183 1 73 . 1 . 1 21 21 HIS N N 15 121.054 0.3 . 1 . . . . . 158 HIS N . 52183 1 74 . 1 . 1 22 22 SER H H 1 8.315 0.020 . 1 . . . . . 159 SER H . 52183 1 75 . 1 . 1 22 22 SER CA C 13 58.500 0.3 . 1 . . . . . 159 SER CA . 52183 1 76 . 1 . 1 22 22 SER CB C 13 63.786 0.3 . 1 . . . . . 159 SER CB . 52183 1 77 . 1 . 1 22 22 SER N N 15 117.569 0.3 . 1 . . . . . 159 SER N . 52183 1 78 . 1 . 1 23 23 CYS H H 1 8.541 0.020 . 1 . . . . . 160 CYS H . 52183 1 79 . 1 . 1 23 23 CYS CA C 13 58.483 0.3 . 1 . . . . . 160 CYS CA . 52183 1 80 . 1 . 1 23 23 CYS CB C 13 28.073 0.3 . 1 . . . . . 160 CYS CB . 52183 1 81 . 1 . 1 23 23 CYS N N 15 121.133 0.3 . 1 . . . . . 160 CYS N . 52183 1 82 . 1 . 1 24 24 GLU H H 1 8.577 0.020 . 1 . . . . . 161 GLU H . 52183 1 83 . 1 . 1 24 24 GLU CA C 13 57.100 0.3 . 1 . . . . . 161 GLU CA . 52183 1 84 . 1 . 1 24 24 GLU CB C 13 30.051 0.3 . 1 . . . . . 161 GLU CB . 52183 1 85 . 1 . 1 24 24 GLU N N 15 123.069 0.3 . 1 . . . . . 161 GLU N . 52183 1 86 . 1 . 1 25 25 SER H H 1 8.296 0.020 . 1 . . . . . 162 SER H . 52183 1 87 . 1 . 1 25 25 SER CA C 13 58.437 0.3 . 1 . . . . . 162 SER CA . 52183 1 88 . 1 . 1 25 25 SER CB C 13 63.917 0.3 . 1 . . . . . 162 SER CB . 52183 1 89 . 1 . 1 25 25 SER N N 15 116.096 0.3 . 1 . . . . . 162 SER N . 52183 1 90 . 1 . 1 26 26 ASP H H 1 8.379 0.020 . 1 . . . . . 163 ASP H . 52183 1 91 . 1 . 1 26 26 ASP CA C 13 54.647 0.3 . 1 . . . . . 163 ASP CA . 52183 1 92 . 1 . 1 26 26 ASP CB C 13 41.110 0.3 . 1 . . . . . 163 ASP CB . 52183 1 93 . 1 . 1 26 26 ASP N N 15 122.732 0.3 . 1 . . . . . 163 ASP N . 52183 1 94 . 1 . 1 27 27 GLU H H 1 8.306 0.020 . 1 . . . . . 164 GLU H . 52183 1 95 . 1 . 1 27 27 GLU CA C 13 57.239 0.3 . 1 . . . . . 164 GLU CA . 52183 1 96 . 1 . 1 27 27 GLU CB C 13 30.146 0.3 . 1 . . . . . 164 GLU CB . 52183 1 97 . 1 . 1 27 27 GLU N N 15 120.731 0.3 . 1 . . . . . 164 GLU N . 52183 1 98 . 1 . 1 29 29 ASP H H 1 8.338 0.020 . 1 . . . . . 166 ASP H . 52183 1 99 . 1 . 1 29 29 ASP CA C 13 54.738 0.3 . 1 . . . . . 166 ASP CA . 52183 1 100 . 1 . 1 29 29 ASP CB C 13 40.939 0.3 . 1 . . . . . 166 ASP CB . 52183 1 101 . 1 . 1 29 29 ASP N N 15 121.107 0.3 . 1 . . . . . 166 ASP N . 52183 1 102 . 1 . 1 30 30 ARG H H 1 8.212 0.020 . 1 . . . . . 167 ARG H . 52183 1 103 . 1 . 1 30 30 ARG CA C 13 56.794 0.3 . 1 . . . . . 167 ARG CA . 52183 1 104 . 1 . 1 30 30 ARG CB C 13 30.336 0.3 . 1 . . . . . 167 ARG CB . 52183 1 105 . 1 . 1 30 30 ARG N N 15 121.621 0.3 . 1 . . . . . 167 ARG N . 52183 1 106 . 1 . 1 31 31 ALA H H 1 8.215 0.020 . 1 . . . . . 168 ALA H . 52183 1 107 . 1 . 1 31 31 ALA CA C 13 53.148 0.3 . 1 . . . . . 168 ALA CA . 52183 1 108 . 1 . 1 31 31 ALA CB C 13 18.867 0.3 . 1 . . . . . 168 ALA CB . 52183 1 109 . 1 . 1 31 31 ALA N N 15 123.363 0.3 . 1 . . . . . 168 ALA N . 52183 1 110 . 1 . 1 32 32 SER H H 1 8.077 0.020 . 1 . . . . . 169 SER H . 52183 1 111 . 1 . 1 32 32 SER CA C 13 58.759 0.3 . 1 . . . . . 169 SER CA . 52183 1 112 . 1 . 1 32 32 SER CB C 13 63.556 0.3 . 1 . . . . . 169 SER CB . 52183 1 113 . 1 . 1 32 32 SER N N 15 113.985 0.3 . 1 . . . . . 169 SER N . 52183 1 114 . 1 . 1 34 34 ALA H H 1 8.127 0.020 . 1 . . . . . 171 ALA H . 52183 1 115 . 1 . 1 34 34 ALA CA C 13 52.877 0.3 . 1 . . . . . 171 ALA CA . 52183 1 116 . 1 . 1 34 34 ALA CB C 13 19.119 0.3 . 1 . . . . . 171 ALA CB . 52183 1 117 . 1 . 1 34 34 ALA N N 15 124.565 0.3 . 1 . . . . . 171 ALA N . 52183 1 118 . 1 . 1 35 35 SER H H 1 8.342 0.020 . 1 . . . . . 172 SER H . 52183 1 119 . 1 . 1 35 35 SER CA C 13 58.392 0.3 . 1 . . . . . 172 SER CA . 52183 1 120 . 1 . 1 35 35 SER CB C 13 63.913 0.3 . 1 . . . . . 172 SER CB . 52183 1 121 . 1 . 1 35 35 SER N N 15 114.851 0.3 . 1 . . . . . 172 SER N . 52183 1 122 . 1 . 1 36 36 SER H H 1 8.265 0.020 . 1 . . . . . 173 SER H . 52183 1 123 . 1 . 1 36 36 SER CA C 13 58.423 0.3 . 1 . . . . . 173 SER CA . 52183 1 124 . 1 . 1 36 36 SER CB C 13 63.800 0.3 . 1 . . . . . 173 SER CB . 52183 1 125 . 1 . 1 36 36 SER N N 15 117.463 0.3 . 1 . . . . . 173 SER N . 52183 1 126 . 1 . 1 37 37 SER H H 1 8.359 0.020 . 1 . . . . . 174 SER H . 52183 1 127 . 1 . 1 37 37 SER CA C 13 58.625 0.3 . 1 . . . . . 174 SER CA . 52183 1 128 . 1 . 1 37 37 SER CB C 13 63.762 0.3 . 1 . . . . . 174 SER CB . 52183 1 129 . 1 . 1 37 37 SER N N 15 117.682 0.3 . 1 . . . . . 174 SER N . 52183 1 130 . 1 . 1 38 38 ASP H H 1 8.212 0.020 . 1 . . . . . 175 ASP H . 52183 1 131 . 1 . 1 38 38 ASP CA C 13 54.447 0.3 . 1 . . . . . 175 ASP CA . 52183 1 132 . 1 . 1 38 38 ASP CB C 13 40.996 0.3 . 1 . . . . . 175 ASP CB . 52183 1 133 . 1 . 1 38 38 ASP N N 15 121.584 0.3 . 1 . . . . . 175 ASP N . 52183 1 134 . 1 . 1 39 39 TRP H H 1 8.008 0.020 . 1 . . . . . 176 TRP H . 52183 1 135 . 1 . 1 39 39 TRP CA C 13 57.521 0.3 . 1 . . . . . 176 TRP CA . 52183 1 136 . 1 . 1 39 39 TRP CB C 13 29.478 0.3 . 1 . . . . . 176 TRP CB . 52183 1 137 . 1 . 1 39 39 TRP N N 15 121.527 0.3 . 1 . . . . . 176 TRP N . 52183 1 138 . 1 . 1 40 40 THR H H 1 7.673 0.020 . 1 . . . . . 177 THR H . 52183 1 139 . 1 . 1 40 40 THR CA C 13 59.360 0.3 . 1 . . . . . 177 THR CA . 52183 1 140 . 1 . 1 40 40 THR CB C 13 70.063 0.3 . 1 . . . . . 177 THR CB . 52183 1 141 . 1 . 1 40 40 THR N N 15 119.426 0.3 . 1 . . . . . 177 THR N . 52183 1 142 . 1 . 1 42 42 ARG H H 1 8.296 0.020 . 1 . . . . . 179 ARG H . 52183 1 143 . 1 . 1 42 42 ARG CA C 13 53.745 0.3 . 1 . . . . . 179 ARG CA . 52183 1 144 . 1 . 1 42 42 ARG CB C 13 30.141 0.3 . 1 . . . . . 179 ARG CB . 52183 1 145 . 1 . 1 42 42 ARG N N 15 122.380 0.3 . 1 . . . . . 179 ARG N . 52183 1 stop_ save_