################################### # 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 52782 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name '[15N-Trp] YYI-b1AR in complex with carvedilol' _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' . . . 52782 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 . . 52782 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 8.897 . . 1 . . . . . 40 TRP H . 52782 1 2 . 1 . 1 10 10 TRP HE1 H 1 10.597 . . 1 . . . . . 40 TRP HE1 . 52782 1 3 . 1 . 1 10 10 TRP N N 15 125.795 . . 1 . . . . . 40 TRP N . 52782 1 4 . 1 . 1 10 10 TRP NE1 N 15 131.373 . . 1 . . . . . 40 TRP NE1 . 52782 1 5 . 1 . 1 77 77 TRP H H 1 8.190 . . 1 . . . . . 107 TRP H . 52782 1 6 . 1 . 1 77 77 TRP HE1 H 1 10.805 . . 1 . . . . . 107 TRP HE1 . 52782 1 7 . 1 . 1 77 77 TRP N N 15 121.997 . . 1 . . . . . 107 TRP N . 52782 1 8 . 1 . 1 77 77 TRP NE1 N 15 130.897 . . 1 . . . . . 107 TRP NE1 . 52782 1 9 . 1 . 1 79 79 TRP H H 1 6.965 . . 1 . . . . . 109 TRP H . 52782 1 10 . 1 . 1 79 79 TRP HE1 H 1 10.448 . . 1 . . . . . 109 TRP HE1 . 52782 1 11 . 1 . 1 79 79 TRP N N 15 110.506 . . 1 . . . . . 109 TRP N . 52782 1 12 . 1 . 1 79 79 TRP NE1 N 15 131.373 . . 1 . . . . . 109 TRP NE1 . 52782 1 13 . 1 . 1 87 87 TRP H H 1 8.752 . . 1 . . . . . 117 TRP H . 52782 1 14 . 1 . 1 87 87 TRP HE1 H 1 8.895 . . 1 . . . . . 117 TRP HE1 . 52782 1 15 . 1 . 1 87 87 TRP N N 15 121.092 . . 1 . . . . . 117 TRP N . 52782 1 16 . 1 . 1 87 87 TRP NE1 N 15 124.823 . . 1 . . . . . 117 TRP NE1 . 52782 1 17 . 1 . 1 136 136 TRP H H 1 8.061 . . 1 . . . . . 166 TRP H . 52782 1 18 . 1 . 1 136 136 TRP HE1 H 1 9.975 . . 1 . . . . . 166 TRP HE1 . 52782 1 19 . 1 . 1 136 136 TRP N N 15 121.586 . . 1 . . . . . 166 TRP N . 52782 1 20 . 1 . 1 136 136 TRP NE1 N 15 127.805 . . 1 . . . . . 166 TRP NE1 . 52782 1 21 . 1 . 1 151 151 TRP H H 1 9.269 . . 1 . . . . . 181 TRP H . 52782 1 22 . 1 . 1 151 151 TRP HE1 H 1 10.140 . . 1 . . . . . 181 TRP HE1 . 52782 1 23 . 1 . 1 151 151 TRP N N 15 126.742 . . 1 . . . . . 181 TRP N . 52782 1 24 . 1 . 1 151 151 TRP NE1 N 15 129.977 . . 1 . . . . . 181 TRP NE1 . 52782 1 25 . 1 . 1 152 152 TRP H H 1 8.119 . . 1 . . . . . 182 TRP H . 52782 1 26 . 1 . 1 152 152 TRP HE1 H 1 10.408 . . 1 . . . . . 182 TRP HE1 . 52782 1 27 . 1 . 1 152 152 TRP N N 15 119.145 . . 1 . . . . . 182 TRP N . 52782 1 28 . 1 . 1 152 152 TRP NE1 N 15 131.194 . . 1 . . . . . 182 TRP NE1 . 52782 1 29 . 1 . 1 245 245 TRP H H 1 7.552 . . 1 . . . . . 303 TRP H . 52782 1 30 . 1 . 1 245 245 TRP HE1 H 1 10.923 . . 1 . . . . . 303 TRP HE1 . 52782 1 31 . 1 . 1 245 245 TRP N N 15 115.318 . . 1 . . . . . 303 TRP N . 52782 1 32 . 1 . 1 245 245 TRP NE1 N 15 131.408 . . 1 . . . . . 303 TRP NE1 . 52782 1 33 . 1 . 1 265 265 TRP H H 1 8.189 . . 1 . . . . . 323 TRP H . 52782 1 34 . 1 . 1 265 265 TRP HE1 H 1 10.112 . . 1 . . . . . 323 TRP HE1 . 52782 1 35 . 1 . 1 265 265 TRP N N 15 114.887 . . 1 . . . . . 323 TRP N . 52782 1 36 . 1 . 1 265 265 TRP NE1 N 15 129.767 . . 1 . . . . . 323 TRP NE1 . 52782 1 37 . 1 . 1 272 272 TRP H H 1 8.310 . . 1 . . . . . 330 TRP H . 52782 1 38 . 1 . 1 272 272 TRP N N 15 122.406 . . 1 . . . . . 330 TRP N . 52782 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 52782 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Name '[15N-Ile] YYI-b1AR in complex with carvedilol' _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' . . . 52782 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 . . 52782 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 8.508 . . 1 . . . . . 55 ILE H . 52782 2 2 . 1 . 1 25 25 ILE N N 15 119.410 . . 1 . . . . . 55 ILE N . 52782 2 3 . 1 . 1 33 33 ILE H H 1 7.946 . . 1 . . . . . 63 ILE H . 52782 2 4 . 1 . 1 33 33 ILE N N 15 119.064 . . 1 . . . . . 63 ILE N . 52782 2 5 . 1 . 1 36 36 ILE H H 1 8.108 . . 1 . . . . . 66 ILE H . 52782 2 6 . 1 . 1 36 36 ILE N N 15 119.111 . . 1 . . . . . 66 ILE N . 52782 2 7 . 1 . 1 99 99 ILE H H 1 7.871 . . 1 . . . . . 129 ILE H . 52782 2 8 . 1 . 1 99 99 ILE N N 15 121.114 . . 1 . . . . . 129 ILE N . 52782 2 9 . 1 . 1 105 105 ILE H H 1 8.560 . . 1 . . . . . 135 ILE H . 52782 2 10 . 1 . 1 105 105 ILE N N 15 120.355 . . 1 . . . . . 135 ILE N . 52782 2 11 . 1 . 1 107 107 ILE H H 1 8.061 . . 1 . . . . . 137 ILE H . 52782 2 12 . 1 . 1 107 107 ILE N N 15 120.036 . . 1 . . . . . 137 ILE N . 52782 2 13 . 1 . 1 113 113 ILE H H 1 7.793 . . 1 . . . . . 143 ILE H . 52782 2 14 . 1 . 1 113 113 ILE N N 15 113.494 . . 1 . . . . . 143 ILE N . 52782 2 15 . 1 . 1 131 131 ILE H H 1 8.849 . . 1 . . . . . 161 ILE H . 52782 2 16 . 1 . 1 131 131 ILE N N 15 124.383 . . 1 . . . . . 161 ILE N . 52782 2 17 . 1 . 1 132 132 ILE H H 1 8.216 . . 1 . . . . . 162 ILE H . 52782 2 18 . 1 . 1 132 132 ILE N N 15 120.532 . . 1 . . . . . 162 ILE N . 52782 2 19 . 1 . 1 138 138 ILE H H 1 9.020 . . 1 . . . . . 168 ILE H . 52782 2 20 . 1 . 1 138 138 ILE N N 15 118.752 . . 1 . . . . . 168 ILE N . 52782 2 21 . 1 . 1 147 147 ILE H H 1 6.688 . . 1 . . . . . 177 ILE H . 52782 2 22 . 1 . 1 147 147 ILE N N 15 113.489 . . 1 . . . . . 177 ILE N . 52782 2 23 . 1 . 1 179 179 ILE H H 1 8.120 . . 1 . . . . . 209 ILE H . 52782 2 24 . 1 . 1 179 179 ILE N N 15 117.003 . . 1 . . . . . 209 ILE N . 52782 2 25 . 1 . 1 183 183 ILE H H 1 8.404 . . 1 . . . . . 213 ILE H . 52782 2 26 . 1 . 1 183 183 ILE N N 15 123.883 . . 1 . . . . . 213 ILE N . 52782 2 27 . 1 . 1 184 184 ILE H H 1 7.840 . . 1 . . . . . 214 ILE H . 52782 2 28 . 1 . 1 184 184 ILE N N 15 117.814 . . 1 . . . . . 214 ILE N . 52782 2 29 . 1 . 1 188 188 ILE H H 1 8.796 . . 1 . . . . . 218 ILE H . 52782 2 30 . 1 . 1 188 188 ILE N N 15 115.345 . . 1 . . . . . 218 ILE N . 52782 2 31 . 1 . 1 192 192 ILE H H 1 8.318 . . 1 . . . . . 222 ILE H . 52782 2 32 . 1 . 1 192 192 ILE N N 15 118.506 . . 1 . . . . . 222 ILE N . 52782 2 33 . 1 . 1 194 194 ILE H H 1 8.374 . . 1 . . . . . 224 ILE H . 52782 2 34 . 1 . 1 194 194 ILE N N 15 117.683 . . 1 . . . . . 224 ILE N . 52782 2 35 . 1 . 1 208 208 ILE H H 1 7.719 . . 1 . . . . . 238 ILE H . 52782 2 36 . 1 . 1 208 208 ILE N N 15 118.322 . . 1 . . . . . 238 ILE N . 52782 2 37 . 1 . 1 211 211 ILE H H 1 7.711 . . 1 . . . . . 241 ILE H . 52782 2 38 . 1 . 1 211 211 ILE N N 15 121.180 . . 1 . . . . . 241 ILE N . 52782 2 39 . 1 . 1 236 236 ILE H H 1 8.287 . . 1 . . . . . 294 ILE H . 52782 2 40 . 1 . 1 236 236 ILE N N 15 123.130 . . 1 . . . . . 294 ILE N . 52782 2 41 . 1 . 1 253 253 ILE H H 1 6.822 . . 1 . . . . . 311 ILE H . 52782 2 42 . 1 . 1 253 253 ILE N N 15 114.054 . . 1 . . . . . 311 ILE N . 52782 2 43 . 1 . 1 283 283 ILE H H 1 6.288 . . 1 . . . . . 341 ILE H . 52782 2 44 . 1 . 1 283 283 ILE N N 15 110.487 . . 1 . . . . . 341 ILE N . 52782 2 45 . 1 . 1 284 284 ILE H H 1 8.089 . . 1 . . . . . 342 ILE H . 52782 2 46 . 1 . 1 284 284 ILE N N 15 118.348 . . 1 . . . . . 342 ILE N . 52782 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 52782 _Assigned_chem_shift_list.ID 3 _Assigned_chem_shift_list.Name '[15N-Val] YYI-b1AR in complex with carvedilol' _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' . . . 52782 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 . . 52782 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 8.200 . . 1 . . . . . 51 VAL H . 52782 3 2 . 1 . 1 21 21 VAL N N 15 119.772 . . 1 . . . . . 51 VAL N . 52782 3 3 . 1 . 1 22 22 VAL H H 1 8.126 . . 1 . . . . . 52 VAL H . 52782 3 4 . 1 . 1 22 22 VAL N N 15 119.329 . . 1 . . . . . 52 VAL N . 52782 3 5 . 1 . 1 26 26 VAL H H 1 8.959 . . 1 . . . . . 56 VAL H . 52782 3 6 . 1 . 1 26 26 VAL N N 15 119.681 . . 1 . . . . . 56 VAL N . 52782 3 7 . 1 . 1 30 30 VAL H H 1 8.653 . . 1 . . . . . 60 VAL H . 52782 3 8 . 1 . 1 30 30 VAL N N 15 121.139 . . 1 . . . . . 60 VAL N . 52782 3 9 . 1 . 1 32 32 VAL H H 1 7.772 . . 1 . . . . . 62 VAL H . 52782 3 10 . 1 . 1 32 32 VAL N N 15 118.663 . . 1 . . . . . 62 VAL N . 52782 3 11 . 1 . 1 59 59 VAL H H 1 8.255 . . 1 . . . . . 89 VAL H . 52782 3 12 . 1 . 1 59 59 VAL N N 15 119.659 . . 1 . . . . . 89 VAL N . 52782 3 13 . 1 . 1 60 60 VAL H H 1 7.895 . . 1 . . . . . 90 VAL H . 52782 3 14 . 1 . 1 60 60 VAL N N 15 122.644 . . 1 . . . . . 90 VAL N . 52782 3 15 . 1 . 1 64 64 VAL H H 1 7.607 . . 1 . . . . . 94 VAL H . 52782 3 16 . 1 . 1 64 64 VAL N N 15 118.531 . . 1 . . . . . 94 VAL N . 52782 3 17 . 1 . 1 65 65 VAL H H 1 9.557 . . 1 . . . . . 95 VAL H . 52782 3 18 . 1 . 1 65 65 VAL N N 15 121.200 . . 1 . . . . . 95 VAL N . 52782 3 19 . 1 . 1 73 73 VAL H H 1 8.308 . . 1 . . . . . 103 VAL H . 52782 3 20 . 1 . 1 73 73 VAL N N 15 115.930 . . 1 . . . . . 103 VAL N . 52782 3 21 . 1 . 1 92 92 VAL H H 1 7.546 . . 1 . . . . . 122 VAL H . 52782 3 22 . 1 . 1 92 92 VAL N N 15 119.170 . . 1 . . . . . 122 VAL N . 52782 3 23 . 1 . 1 95 95 VAL H H 1 7.562 . . 1 . . . . . 125 VAL H . 52782 3 24 . 1 . 1 95 95 VAL N N 15 122.111 . . 1 . . . . . 125 VAL N . 52782 3 25 . 1 . 1 104 104 VAL H H 1 7.738 . . 1 . . . . . 134 VAL H . 52782 3 26 . 1 . 1 104 104 VAL N N 15 119.257 . . 1 . . . . . 134 VAL N . 52782 3 27 . 1 . 1 130 130 VAL H H 1 7.743 . . 1 . . . . . 160 VAL H . 52782 3 28 . 1 . 1 130 130 VAL N N 15 120.578 . . 1 . . . . . 160 VAL N . 52782 3 29 . 1 . 1 135 135 VAL H H 1 8.534 . . 1 . . . . . 165 VAL H . 52782 3 30 . 1 . 1 135 135 VAL N N 15 122.476 . . 1 . . . . . 165 VAL N . 52782 3 31 . 1 . 1 142 142 VAL H H 1 8.165 . . 1 . . . . . 172 VAL H . 52782 3 32 . 1 . 1 142 142 VAL N N 15 107.416 . . 1 . . . . . 172 VAL N . 52782 3 33 . 1 . 1 172 172 VAL H H 1 7.900 . . 1 . . . . . 202 VAL H . 52782 3 34 . 1 . 1 172 172 VAL N N 15 125.337 . . 1 . . . . . 202 VAL N . 52782 3 35 . 1 . 1 196 196 VAL H H 1 8.915 . . 1 . . . . . 226 VAL H . 52782 3 36 . 1 . 1 196 196 VAL N N 15 118.006 . . 1 . . . . . 226 VAL N . 52782 3 37 . 1 . 1 200 200 VAL H H 1 8.442 . . 1 . . . . . 230 VAL H . 52782 3 38 . 1 . 1 200 200 VAL N N 15 121.725 . . 1 . . . . . 230 VAL N . 52782 3 39 . 1 . 1 222 222 VAL H H 1 7.913 . . 1 . . . . . 280 VAL H . 52782 3 40 . 1 . 1 222 222 VAL N N 15 119.461 . . 1 . . . . . 280 VAL N . 52782 3 41 . 1 . 1 240 240 VAL H H 1 9.245 . . 1 . . . . . 298 VAL H . 52782 3 42 . 1 . 1 240 240 VAL N N 15 122.666 . . 1 . . . . . 298 VAL N . 52782 3 43 . 1 . 1 254 254 VAL H H 1 8.082 . . 1 . . . . . 312 VAL H . 52782 3 44 . 1 . 1 254 254 VAL N N 15 121.711 . . 1 . . . . . 312 VAL N . 52782 3 45 . 1 . 1 256 256 VAL H H 1 7.255 . . 1 . . . . . 314 VAL H . 52782 3 46 . 1 . 1 256 256 VAL N N 15 115.473 . . 1 . . . . . 314 VAL N . 52782 3 47 . 1 . 1 262 262 VAL H H 1 8.613 . . 1 . . . . . 320 VAL H . 52782 3 48 . 1 . 1 262 262 VAL N N 15 118.640 . . 1 . . . . . 320 VAL N . 52782 3 49 . 1 . 1 268 268 VAL H H 1 8.102 . . 1 . . . . . 326 VAL H . 52782 3 50 . 1 . 1 268 268 VAL N N 15 118.376 . . 1 . . . . . 326 VAL N . 52782 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 52782 _Assigned_chem_shift_list.ID 4 _Assigned_chem_shift_list.Name '[15N-Tyr] YYI-b1AR in complex with carvedilol' _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' . . . 52782 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 . . 52782 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 8.543 . . 1 . . . . . 140 TYR H . 52782 4 2 . 1 . 1 110 110 TYR N N 15 121.280 . . 1 . . . . . 140 TYR N . 52782 4 3 . 1 . 1 119 119 TYR H H 1 8.468 . . 1 . . . . . 149 TYR H . 52782 4 4 . 1 . 1 119 119 TYR N N 15 121.120 . . 1 . . . . . 149 TYR N . 52782 4 5 . 1 . 1 163 163 TYR H H 1 8.067 . . 1 . . . . . 193 TYR H . 52782 4 6 . 1 . 1 163 163 TYR N N 15 119.611 . . 1 . . . . . 193 TYR N . 52782 4 7 . 1 . 1 177 177 TYR H H 1 9.417 . . 1 . . . . . 207 TYR H . 52782 4 8 . 1 . 1 177 177 TYR N N 15 117.537 . . 1 . . . . . 207 TYR N . 52782 4 9 . 1 . 1 187 187 TYR H H 1 8.228 . . 1 . . . . . 217 TYR H . 52782 4 10 . 1 . 1 187 187 TYR N N 15 116.009 . . 1 . . . . . 217 TYR N . 52782 4 11 . 1 . 1 197 197 TYR H H 1 9.106 . . 1 . . . . . 227 TYR H . 52782 4 12 . 1 . 1 197 197 TYR N N 15 122.301 . . 1 . . . . . 227 TYR N . 52782 4 13 . 1 . 1 275 275 TYR H H 1 7.548 . . 1 . . . . . 333 TYR H . 52782 4 14 . 1 . 1 275 275 TYR N N 15 122.846 . . 1 . . . . . 333 TYR N . 52782 4 15 . 1 . 1 285 285 TYR H H 1 8.398 . . 1 . . . . . 343 TYR H . 52782 4 16 . 1 . 1 285 285 TYR N N 15 117.755 . . 1 . . . . . 343 TYR N . 52782 4 stop_ save_