################################### # 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 52783 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name '[15N-Trp] YYI-b1AR in complex with isoprenaline and nanobody80' _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 1H-15N TROSY' . . . 52783 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 3 $software_3 . . 52783 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 10 10 TRP H H 1 8.876 . . 1 . . . . . 40 TRP H . 52783 1 2 . 1 . 1 10 10 TRP HE1 H 1 10.597 . . 1 . . . . . 40 TRP HE1 . 52783 1 3 . 1 . 1 10 10 TRP N N 15 125.930 . . 1 . . . . . 40 TRP N . 52783 1 4 . 1 . 1 10 10 TRP NE1 N 15 131.297 . . 1 . . . . . 40 TRP NE1 . 52783 1 5 . 1 . 1 77 77 TRP H H 1 8.187 . . 1 . . . . . 107 TRP H . 52783 1 6 . 1 . 1 77 77 TRP HE1 H 1 10.412 . . 1 . . . . . 107 TRP HE1 . 52783 1 7 . 1 . 1 77 77 TRP N N 15 122.139 . . 1 . . . . . 107 TRP N . 52783 1 8 . 1 . 1 77 77 TRP NE1 N 15 130.136 . . 1 . . . . . 107 TRP NE1 . 52783 1 9 . 1 . 1 79 79 TRP H H 1 7.437 . . 1 . . . . . 109 TRP H . 52783 1 10 . 1 . 1 79 79 TRP HE1 H 1 10.483 . . 1 . . . . . 109 TRP HE1 . 52783 1 11 . 1 . 1 79 79 TRP N N 15 114.189 . . 1 . . . . . 109 TRP N . 52783 1 12 . 1 . 1 79 79 TRP NE1 N 15 131.320 . . 1 . . . . . 109 TRP NE1 . 52783 1 13 . 1 . 1 87 87 TRP H H 1 8.925 . . 1 . . . . . 117 TRP H . 52783 1 14 . 1 . 1 87 87 TRP HE1 H 1 10.073 . . 1 . . . . . 117 TRP HE1 . 52783 1 15 . 1 . 1 87 87 TRP N N 15 121.377 . . 1 . . . . . 117 TRP N . 52783 1 16 . 1 . 1 87 87 TRP NE1 N 15 128.532 . . 1 . . . . . 117 TRP NE1 . 52783 1 17 . 1 . 1 136 136 TRP H H 1 8.077 . . 1 . . . . . 166 TRP H . 52783 1 18 . 1 . 1 136 136 TRP HE1 H 1 9.890 . . 1 . . . . . 166 TRP HE1 . 52783 1 19 . 1 . 1 136 136 TRP N N 15 122.011 . . 1 . . . . . 166 TRP N . 52783 1 20 . 1 . 1 136 136 TRP NE1 N 15 127.835 . . 1 . . . . . 166 TRP NE1 . 52783 1 21 . 1 . 1 151 151 TRP H H 1 9.259 . . 1 . . . . . 181 TRP H . 52783 1 22 . 1 . 1 151 151 TRP HE1 H 1 10.124 . . 1 . . . . . 181 TRP HE1 . 52783 1 23 . 1 . 1 151 151 TRP N N 15 126.760 . . 1 . . . . . 181 TRP N . 52783 1 24 . 1 . 1 151 151 TRP NE1 N 15 129.999 . . 1 . . . . . 181 TRP NE1 . 52783 1 25 . 1 . 1 152 152 TRP H H 1 8.130 . . 1 . . . . . 182 TRP H . 52783 1 26 . 1 . 1 152 152 TRP HE1 H 1 10.241 . . 1 . . . . . 182 TRP HE1 . 52783 1 27 . 1 . 1 152 152 TRP N N 15 122.863 . . 1 . . . . . 182 TRP N . 52783 1 28 . 1 . 1 152 152 TRP NE1 N 15 131.166 . . 1 . . . . . 182 TRP NE1 . 52783 1 29 . 1 . 1 245 245 TRP H H 1 7.616 . . 1 . . . . . 303 TRP H . 52783 1 30 . 1 . 1 245 245 TRP HE1 H 1 9.790 . . 1 . . . . . 303 TRP HE1 . 52783 1 31 . 1 . 1 245 245 TRP N N 15 113.523 . . 1 . . . . . 303 TRP N . 52783 1 32 . 1 . 1 245 245 TRP NE1 N 15 127.345 . . 1 . . . . . 303 TRP NE1 . 52783 1 33 . 1 . 1 265 265 TRP H H 1 8.004 . . 1 . . . . . 323 TRP H . 52783 1 34 . 1 . 1 265 265 TRP HE1 H 1 10.093 . . 1 . . . . . 323 TRP HE1 . 52783 1 35 . 1 . 1 265 265 TRP N N 15 114.417 . . 1 . . . . . 323 TRP N . 52783 1 36 . 1 . 1 265 265 TRP NE1 N 15 129.763 . . 1 . . . . . 323 TRP NE1 . 52783 1 37 . 1 . 1 272 272 TRP H H 1 8.024 . . 1 . . . . . 330 TRP H . 52783 1 38 . 1 . 1 272 272 TRP HE1 H 1 10.965 . . 1 . . . . . 330 TRP HE1 . 52783 1 39 . 1 . 1 272 272 TRP N N 15 120.340 . . 1 . . . . . 330 TRP N . 52783 1 40 . 1 . 1 272 272 TRP NE1 N 15 131.304 . . 1 . . . . . 330 TRP NE1 . 52783 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 52783 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Name '[15N-Ile] YYI-b1AR in complex with isoprenaline and nanobody80' _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_2 _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 1H-15N TROSY' . . . 52783 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 3 $software_3 . . 52783 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 25 25 ILE H H 1 8.238 . . 1 . . . . . 55 ILE H . 52783 2 2 . 1 . 1 25 25 ILE N N 15 118.116 . . 1 . . . . . 55 ILE N . 52783 2 3 . 1 . 1 33 33 ILE H H 1 8.001 . . 1 . . . . . 63 ILE H . 52783 2 4 . 1 . 1 33 33 ILE N N 15 119.322 . . 1 . . . . . 63 ILE N . 52783 2 5 . 1 . 1 36 36 ILE H H 1 8.456 . . 1 . . . . . 66 ILE H . 52783 2 6 . 1 . 1 36 36 ILE N N 15 120.598 . . 1 . . . . . 66 ILE N . 52783 2 7 . 1 . 1 50 50 ILE H H 1 8.029 . . 1 . . . . . 80 ILE H . 52783 2 8 . 1 . 1 50 50 ILE N N 15 119.363 . . 1 . . . . . 80 ILE N . 52783 2 9 . 1 . 1 99 99 ILE H H 1 8.369 . . 1 . . . . . 129 ILE H . 52783 2 10 . 1 . 1 99 99 ILE N N 15 117.602 . . 1 . . . . . 129 ILE N . 52783 2 11 . 1 . 1 105 105 ILE H H 1 8.412 . . 1 . . . . . 135 ILE H . 52783 2 12 . 1 . 1 105 105 ILE N N 15 120.733 . . 1 . . . . . 135 ILE N . 52783 2 13 . 1 . 1 107 107 ILE H H 1 7.710 . . 1 . . . . . 137 ILE H . 52783 2 14 . 1 . 1 107 107 ILE N N 15 118.198 . . 1 . . . . . 137 ILE N . 52783 2 15 . 1 . 1 113 113 ILE H H 1 7.389 . . 1 . . . . . 143 ILE H . 52783 2 16 . 1 . 1 113 113 ILE N N 15 112.660 . . 1 . . . . . 143 ILE N . 52783 2 17 . 1 . 1 131 131 ILE H H 1 8.630 . . 1 . . . . . 161 ILE H . 52783 2 18 . 1 . 1 131 131 ILE N N 15 124.508 . . 1 . . . . . 161 ILE N . 52783 2 19 . 1 . 1 132 132 ILE H H 1 8.497 . . 1 . . . . . 162 ILE H . 52783 2 20 . 1 . 1 132 132 ILE N N 15 120.263 . . 1 . . . . . 162 ILE N . 52783 2 21 . 1 . 1 138 138 ILE H H 1 8.814 . . 1 . . . . . 168 ILE H . 52783 2 22 . 1 . 1 138 138 ILE N N 15 119.639 . . 1 . . . . . 168 ILE N . 52783 2 23 . 1 . 1 147 147 ILE H H 1 8.277 . . 1 . . . . . 177 ILE H . 52783 2 24 . 1 . 1 147 147 ILE N N 15 118.157 . . 1 . . . . . 177 ILE N . 52783 2 25 . 1 . 1 179 179 ILE H H 1 7.674 . . 1 . . . . . 209 ILE H . 52783 2 26 . 1 . 1 179 179 ILE N N 15 118.239 . . 1 . . . . . 209 ILE N . 52783 2 27 . 1 . 1 183 183 ILE H H 1 8.494 . . 1 . . . . . 213 ILE H . 52783 2 28 . 1 . 1 183 183 ILE N N 15 123.426 . . 1 . . . . . 213 ILE N . 52783 2 29 . 1 . 1 184 184 ILE H H 1 7.618 . . 1 . . . . . 214 ILE H . 52783 2 30 . 1 . 1 184 184 ILE N N 15 120.787 . . 1 . . . . . 214 ILE N . 52783 2 31 . 1 . 1 188 188 ILE H H 1 8.804 . . 1 . . . . . 218 ILE H . 52783 2 32 . 1 . 1 188 188 ILE N N 15 115.283 . . 1 . . . . . 218 ILE N . 52783 2 33 . 1 . 1 192 192 ILE H H 1 8.142 . . 1 . . . . . 222 ILE H . 52783 2 34 . 1 . 1 192 192 ILE N N 15 118.252 . . 1 . . . . . 222 ILE N . 52783 2 35 . 1 . 1 194 194 ILE H H 1 8.643 . . 1 . . . . . 224 ILE H . 52783 2 36 . 1 . 1 194 194 ILE N N 15 117.444 . . 1 . . . . . 224 ILE N . 52783 2 37 . 1 . 1 208 208 ILE H H 1 7.748 . . 1 . . . . . 238 ILE H . 52783 2 38 . 1 . 1 208 208 ILE N N 15 120.115 . . 1 . . . . . 238 ILE N . 52783 2 39 . 1 . 1 211 211 ILE H H 1 7.895 . . 1 . . . . . 241 ILE H . 52783 2 40 . 1 . 1 211 211 ILE N N 15 121.070 . . 1 . . . . . 241 ILE N . 52783 2 41 . 1 . 1 236 236 ILE H H 1 7.886 . . 1 . . . . . 294 ILE H . 52783 2 42 . 1 . 1 236 236 ILE N N 15 122.536 . . 1 . . . . . 294 ILE N . 52783 2 43 . 1 . 1 237 237 ILE H H 1 7.974 . . 1 . . . . . 295 ILE H . 52783 2 44 . 1 . 1 237 237 ILE N N 15 122.657 . . 1 . . . . . 295 ILE N . 52783 2 45 . 1 . 1 253 253 ILE H H 1 6.775 . . 1 . . . . . 311 ILE H . 52783 2 46 . 1 . 1 253 253 ILE N N 15 112.498 . . 1 . . . . . 311 ILE N . 52783 2 47 . 1 . 1 283 283 ILE H H 1 6.622 . . 1 . . . . . 341 ILE H . 52783 2 48 . 1 . 1 283 283 ILE N N 15 111.965 . . 1 . . . . . 341 ILE N . 52783 2 49 . 1 . 1 284 284 ILE H H 1 8.114 . . 1 . . . . . 342 ILE H . 52783 2 50 . 1 . 1 284 284 ILE N N 15 119.012 . . 1 . . . . . 342 ILE N . 52783 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_assigned_chemical_shifts_3 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_3 _Assigned_chem_shift_list.Entry_ID 52783 _Assigned_chem_shift_list.ID 3 _Assigned_chem_shift_list.Name '[15N-Val] YYI-b1AR in complex with isoprenaline and nanobody80' _Assigned_chem_shift_list.Sample_condition_list_ID 3 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_3 _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 3 '2D 1H-15N TROSY' . . . 52783 3 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 3 $software_3 . . 52783 3 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 21 21 VAL H H 1 8.013 . . 1 . . . . . 51 VAL H . 52783 3 2 . 1 . 1 21 21 VAL N N 15 119.190 . . 1 . . . . . 51 VAL N . 52783 3 3 . 1 . 1 22 22 VAL H H 1 7.923 . . 1 . . . . . 52 VAL H . 52783 3 4 . 1 . 1 22 22 VAL N N 15 118.548 . . 1 . . . . . 52 VAL N . 52783 3 5 . 1 . 1 26 26 VAL H H 1 8.934 . . 1 . . . . . 56 VAL H . 52783 3 6 . 1 . 1 26 26 VAL N N 15 119.402 . . 1 . . . . . 56 VAL N . 52783 3 7 . 1 . 1 30 30 VAL H H 1 8.730 . . 1 . . . . . 60 VAL H . 52783 3 8 . 1 . 1 30 30 VAL N N 15 119.925 . . 1 . . . . . 60 VAL N . 52783 3 9 . 1 . 1 32 32 VAL H H 1 7.789 . . 1 . . . . . 62 VAL H . 52783 3 10 . 1 . 1 32 32 VAL N N 15 119.214 . . 1 . . . . . 62 VAL N . 52783 3 11 . 1 . 1 59 59 VAL H H 1 7.845 . . 1 . . . . . 89 VAL H . 52783 3 12 . 1 . 1 59 59 VAL N N 15 119.336 . . 1 . . . . . 89 VAL N . 52783 3 13 . 1 . 1 60 60 VAL H H 1 8.254 . . 1 . . . . . 90 VAL H . 52783 3 14 . 1 . 1 60 60 VAL N N 15 123.843 . . 1 . . . . . 90 VAL N . 52783 3 15 . 1 . 1 64 64 VAL H H 1 7.579 . . 1 . . . . . 94 VAL H . 52783 3 16 . 1 . 1 64 64 VAL N N 15 119.951 . . 1 . . . . . 94 VAL N . 52783 3 17 . 1 . 1 65 65 VAL H H 1 9.100 . . 1 . . . . . 95 VAL H . 52783 3 18 . 1 . 1 65 65 VAL N N 15 120.861 . . 1 . . . . . 95 VAL N . 52783 3 19 . 1 . 1 72 72 VAL H H 1 7.813 . . 1 . . . . . 102 VAL H . 52783 3 20 . 1 . 1 72 72 VAL N N 15 120.168 . . 1 . . . . . 102 VAL N . 52783 3 21 . 1 . 1 73 73 VAL H H 1 8.303 . . 1 . . . . . 103 VAL H . 52783 3 22 . 1 . 1 73 73 VAL N N 15 115.600 . . 1 . . . . . 103 VAL N . 52783 3 23 . 1 . 1 92 92 VAL H H 1 7.065 . . 1 . . . . . 122 VAL H . 52783 3 24 . 1 . 1 92 92 VAL N N 15 114.369 . . 1 . . . . . 122 VAL N . 52783 3 25 . 1 . 1 95 95 VAL H H 1 9.185 . . 1 . . . . . 125 VAL H . 52783 3 26 . 1 . 1 95 95 VAL N N 15 121.725 . . 1 . . . . . 125 VAL N . 52783 3 27 . 1 . 1 104 104 VAL H H 1 7.639 . . 1 . . . . . 134 VAL H . 52783 3 28 . 1 . 1 104 104 VAL N N 15 123.864 . . 1 . . . . . 134 VAL N . 52783 3 29 . 1 . 1 130 130 VAL H H 1 7.710 . . 1 . . . . . 160 VAL H . 52783 3 30 . 1 . 1 130 130 VAL N N 15 120.494 . . 1 . . . . . 160 VAL N . 52783 3 31 . 1 . 1 135 135 VAL H H 1 8.217 . . 1 . . . . . 165 VAL H . 52783 3 32 . 1 . 1 135 135 VAL N N 15 122.464 . . 1 . . . . . 165 VAL N . 52783 3 33 . 1 . 1 142 142 VAL H H 1 7.895 . . 1 . . . . . 172 VAL H . 52783 3 34 . 1 . 1 142 142 VAL N N 15 109.407 . . 1 . . . . . 172 VAL N . 52783 3 35 . 1 . 1 172 172 VAL H H 1 7.470 . . 1 . . . . . 202 VAL H . 52783 3 36 . 1 . 1 172 172 VAL N N 15 127.159 . . 1 . . . . . 202 VAL N . 52783 3 37 . 1 . 1 196 196 VAL H H 1 8.700 . . 1 . . . . . 226 VAL H . 52783 3 38 . 1 . 1 196 196 VAL N N 15 114.908 . . 1 . . . . . 226 VAL N . 52783 3 39 . 1 . 1 200 200 VAL H H 1 7.980 . . 1 . . . . . 230 VAL H . 52783 3 40 . 1 . 1 200 200 VAL N N 15 120.589 . . 1 . . . . . 230 VAL N . 52783 3 41 . 1 . 1 222 222 VAL H H 1 7.942 . . 1 . . . . . 280 VAL H . 52783 3 42 . 1 . 1 222 222 VAL N N 15 119.769 . . 1 . . . . . 280 VAL N . 52783 3 43 . 1 . 1 240 240 VAL H H 1 8.372 . . 1 . . . . . 298 VAL H . 52783 3 44 . 1 . 1 240 240 VAL N N 15 120.543 . . 1 . . . . . 298 VAL N . 52783 3 45 . 1 . 1 251 251 VAL H H 1 8.018 . . 1 . . . . . 309 VAL H . 52783 3 46 . 1 . 1 251 251 VAL N N 15 117.806 . . 1 . . . . . 309 VAL N . 52783 3 47 . 1 . 1 254 254 VAL H H 1 8.246 . . 1 . . . . . 312 VAL H . 52783 3 48 . 1 . 1 254 254 VAL N N 15 120.918 . . 1 . . . . . 312 VAL N . 52783 3 49 . 1 . 1 256 256 VAL H H 1 6.949 . . 1 . . . . . 314 VAL H . 52783 3 50 . 1 . 1 256 256 VAL N N 15 105.798 . . 1 . . . . . 314 VAL N . 52783 3 51 . 1 . 1 262 262 VAL H H 1 8.775 . . 1 . . . . . 320 VAL H . 52783 3 52 . 1 . 1 262 262 VAL N N 15 118.598 . . 1 . . . . . 320 VAL N . 52783 3 53 . 1 . 1 268 268 VAL H H 1 8.091 . . 1 . . . . . 326 VAL H . 52783 3 54 . 1 . 1 268 268 VAL N N 15 117.507 . . 1 . . . . . 326 VAL N . 52783 3 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_4 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_4 _Assigned_chem_shift_list.Entry_ID 52783 _Assigned_chem_shift_list.ID 4 _Assigned_chem_shift_list.Name '[15N-Tyr] YYI-b1AR in complex with isoprenaline and nanobody80' _Assigned_chem_shift_list.Sample_condition_list_ID 4 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_4 _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 4 '2D 1H-15N TROSY' . . . 52783 4 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 3 $software_3 . . 52783 4 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 . 1 110 110 TYR H H 1 8.698 . . 1 . . . . . 140 TYR H . 52783 4 2 . 1 . 1 110 110 TYR N N 15 120.060 . . 1 . . . . . 140 TYR N . 52783 4 3 . 1 . 1 119 119 TYR H H 1 8.461 . . 1 . . . . . 149 TYR H . 52783 4 4 . 1 . 1 119 119 TYR N N 15 121.019 . . 1 . . . . . 149 TYR N . 52783 4 5 . 1 . 1 163 163 TYR H H 1 7.972 . . 1 . . . . . 193 TYR H . 52783 4 6 . 1 . 1 163 163 TYR N N 15 119.505 . . 1 . . . . . 193 TYR N . 52783 4 7 . 1 . 1 177 177 TYR H H 1 9.275 . . 1 . . . . . 207 TYR H . 52783 4 8 . 1 . 1 177 177 TYR N N 15 117.509 . . 1 . . . . . 207 TYR N . 52783 4 9 . 1 . 1 187 187 TYR H H 1 8.136 . . 1 . . . . . 217 TYR H . 52783 4 10 . 1 . 1 187 187 TYR N N 15 117.451 . . 1 . . . . . 217 TYR N . 52783 4 11 . 1 . 1 197 197 TYR H H 1 8.673 . . 1 . . . . . 227 TYR H . 52783 4 12 . 1 . 1 197 197 TYR N N 15 120.291 . . 1 . . . . . 227 TYR N . 52783 4 13 . 1 . 1 201 201 TYR H H 1 8.293 . . 1 . . . . . 231 TYR H . 52783 4 14 . 1 . 1 201 201 TYR N N 15 119.960 . . 1 . . . . . 231 TYR N . 52783 4 15 . 1 . 1 275 275 TYR H H 1 7.175 . . 1 . . . . . 333 TYR H . 52783 4 16 . 1 . 1 275 275 TYR N N 15 122.513 . . 1 . . . . . 333 TYR N . 52783 4 17 . 1 . 1 285 285 TYR H H 1 8.818 . . 1 . . . . . 343 TYR H . 52783 4 18 . 1 . 1 285 285 TYR N N 15 114.225 . . 1 . . . . . 343 TYR N . 52783 4 stop_ save_