################################### # 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 53017 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'Assignments for YY-B1AR-isoprenaline active conformation' _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' . . . 53017 1 2 '2D 1H-15N TROSY' . . . 53017 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 . . 53017 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 30 30 VAL H H 1 8.741 . . . . . . . . 60 VAL H . 53017 1 2 . 1 . 1 30 30 VAL N N 15 120.231 . . . . . . . . 60 VAL N . 53017 1 3 . 1 . 1 135 135 VAL H H 1 8.237 . . . . . . . . 165 VAL H . 53017 1 4 . 1 . 1 135 135 VAL N N 15 123.922 . . . . . . . . 165 VAL N . 53017 1 5 . 1 . 1 142 142 VAL H H 1 7.903 . . . . . . . . 172 VAL H . 53017 1 6 . 1 . 1 142 142 VAL N N 15 109.193 . . . . . . . . 172 VAL N . 53017 1 7 . 1 . 1 163 163 TYR H H 1 7.977 . . . . . . . . 193 TYR H . 53017 1 8 . 1 . 1 163 163 TYR N N 15 119.786 . . . . . . . . 193 TYR N . 53017 1 9 . 1 . 1 172 172 VAL H H 1 7.517 . . . . . . . . 202 VAL H . 53017 1 10 . 1 . 1 172 172 VAL N N 15 127.181 . . . . . . . . 202 VAL N . 53017 1 11 . 1 . 1 275 275 TYR H H 1 7.192 . . . . . . . . 333 TYR H . 53017 1 12 . 1 . 1 275 275 TYR N N 15 122.253 . . . . . . . . 333 TYR N . 53017 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 53017 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Name 'Assignments for YY-B1AR-isoprenaline preactive conformation' _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' . . . 53017 2 2 '2D 1H-15N TROSY' . . . 53017 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 . . 53017 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 26 26 VAL H H 1 8.988 . . . . . . . . 56 VAL H . 53017 2 2 . 1 . 1 26 26 VAL N N 15 119.699 . . . . . . . . 56 VAL N . 53017 2 3 . 1 . 1 30 30 VAL H H 1 8.658 . . . . . . . . 60 VAL H . 53017 2 4 . 1 . 1 30 30 VAL N N 15 121.037 . . . . . . . . 60 VAL N . 53017 2 5 . 1 . 1 32 32 VAL H H 1 7.724 . . . . . . . . 62 VAL H . 53017 2 6 . 1 . 1 32 32 VAL N N 15 118.719 . . . . . . . . 62 VAL N . 53017 2 7 . 1 . 1 60 60 VAL H H 1 7.797 . . . . . . . . 90 VAL H . 53017 2 8 . 1 . 1 60 60 VAL N N 15 122.635 . . . . . . . . 90 VAL N . 53017 2 9 . 1 . 1 64 64 VAL H H 1 7.505 . . . . . . . . 94 VAL H . 53017 2 10 . 1 . 1 64 64 VAL N N 15 119.273 . . . . . . . . 94 VAL N . 53017 2 11 . 1 . 1 65 65 VAL H H 1 9.406 . . . . . . . . 95 VAL H . 53017 2 12 . 1 . 1 65 65 VAL N N 15 120.792 . . . . . . . . 95 VAL N . 53017 2 13 . 1 . 1 72 72 VAL H H 1 7.965 . . . . . . . . 102 VAL H . 53017 2 14 . 1 . 1 72 72 VAL N N 15 120.378 . . . . . . . . 102 VAL N . 53017 2 15 . 1 . 1 73 73 VAL H H 1 8.3 . . . . . . . . 103 VAL H . 53017 2 16 . 1 . 1 73 73 VAL N N 15 115.884 . . . . . . . . 103 VAL N . 53017 2 17 . 1 . 1 92 92 VAL H H 1 7.21 . . . . . . . . 122 VAL H . 53017 2 18 . 1 . 1 92 92 VAL N N 15 117.992 . . . . . . . . 122 VAL N . 53017 2 19 . 1 . 1 95 95 VAL H H 1 7.566 . . . . . . . . 125 VAL H . 53017 2 20 . 1 . 1 95 95 VAL N N 15 121.915 . . . . . . . . 125 VAL N . 53017 2 21 . 1 . 1 99 99 VAL H H 1 8.048 . . . . . . . . 129 VAL H . 53017 2 22 . 1 . 1 99 99 VAL N N 15 122.262 . . . . . . . . 129 VAL N . 53017 2 23 . 1 . 1 104 104 VAL H H 1 7.775 . . . . . . . . 134 VAL H . 53017 2 24 . 1 . 1 104 104 VAL N N 15 119.309 . . . . . . . . 134 VAL N . 53017 2 25 . 1 . 1 110 110 TYR H H 1 8.642 . . . . . . . . 140 TYR H . 53017 2 26 . 1 . 1 110 110 TYR N N 15 121.44 . . . . . . . . 140 TYR N . 53017 2 27 . 1 . 1 119 119 TYR H H 1 8.506 . . . . . . . . 149 TYR H . 53017 2 28 . 1 . 1 119 119 TYR N N 15 121.505 . . . . . . . . 149 TYR N . 53017 2 29 . 1 . 1 130 130 VAL H H 1 7.729 . . . . . . . . 160 VAL H . 53017 2 30 . 1 . 1 130 130 VAL N N 15 120.475 . . . . . . . . 160 VAL N . 53017 2 31 . 1 . 1 135 135 VAL H H 1 8.534 . . . . . . . . 165 VAL H . 53017 2 32 . 1 . 1 135 135 VAL N N 15 122.373 . . . . . . . . 165 VAL N . 53017 2 33 . 1 . 1 142 142 VAL H H 1 8.159 . . . . . . . . 172 VAL H . 53017 2 34 . 1 . 1 142 142 VAL N N 15 109.625 . . . . . . . . 172 VAL N . 53017 2 35 . 1 . 1 172 172 VAL H H 1 7.809 . . . . . . . . 202 VAL H . 53017 2 36 . 1 . 1 172 172 VAL N N 15 126.115 . . . . . . . . 202 VAL N . 53017 2 37 . 1 . 1 177 177 TYR H H 1 9.347 . . . . . . . . 207 TYR H . 53017 2 38 . 1 . 1 177 177 TYR N N 15 117.826 . . . . . . . . 207 TYR N . 53017 2 39 . 1 . 1 187 187 TYR H H 1 8.093 . . . . . . . . 217 TYR H . 53017 2 40 . 1 . 1 187 187 TYR N N 15 115.631 . . . . . . . . 217 TYR N . 53017 2 41 . 1 . 1 196 196 VAL H H 1 8.861 . . . . . . . . 226 VAL H . 53017 2 42 . 1 . 1 196 196 VAL N N 15 118.109 . . . . . . . . 226 VAL N . 53017 2 43 . 1 . 1 197 197 TYR H H 1 9.009 . . . . . . . . 227 TYR H . 53017 2 44 . 1 . 1 197 197 TYR N N 15 122.04 . . . . . . . . 227 TYR N . 53017 2 45 . 1 . 1 200 200 VAL H H 1 8.547 . . . . . . . . 230 VAL H . 53017 2 46 . 1 . 1 200 200 VAL N N 15 121.389 . . . . . . . . 230 VAL N . 53017 2 47 . 1 . 1 201 201 TYR H H 1 8.514 . . . . . . . . 231 TYR H . 53017 2 48 . 1 . 1 201 201 TYR N N 15 120.859 . . . . . . . . 231 TYR N . 53017 2 49 . 1 . 1 222 222 VAL H H 1 7.934 . . . . . . . . 280 VAL H . 53017 2 50 . 1 . 1 222 222 VAL N N 15 119.191 . . . . . . . . 280 VAL N . 53017 2 51 . 1 . 1 240 240 VAL H H 1 9.144 . . . . . . . . 298 VAL H . 53017 2 52 . 1 . 1 240 240 VAL N N 15 122.493 . . . . . . . . 298 VAL N . 53017 2 53 . 1 . 1 251 251 VAL H H 1 8.204 . . . . . . . . 309 VAL H . 53017 2 54 . 1 . 1 251 251 VAL N N 15 118.135 . . . . . . . . 309 VAL N . 53017 2 55 . 1 . 1 254 254 VAL H H 1 8.29 . . . . . . . . 312 VAL H . 53017 2 56 . 1 . 1 254 254 VAL N N 15 121.776 . . . . . . . . 312 VAL N . 53017 2 57 . 1 . 1 256 256 VAL H H 1 7.214 . . . . . . . . 314 VAL H . 53017 2 58 . 1 . 1 256 256 VAL N N 15 112.377 . . . . . . . . 314 VAL N . 53017 2 59 . 1 . 1 262 262 VAL H H 1 8.685 . . . . . . . . 320 VAL H . 53017 2 60 . 1 . 1 262 262 VAL N N 15 118.47 . . . . . . . . 320 VAL N . 53017 2 61 . 1 . 1 268 268 VAL H H 1 8.091 . . . . . . . . 326 VAL H . 53017 2 62 . 1 . 1 268 268 VAL N N 15 117.357 . . . . . . . . 326 VAL N . 53017 2 63 . 1 . 1 275 275 TYR H H 1 7.224 . . . . . . . . 333 TYR H . 53017 2 64 . 1 . 1 275 275 TYR N N 15 123.262 . . . . . . . . 333 TYR N . 53017 2 65 . 1 . 1 285 285 TYR H H 1 8.448 . . . . . . . . 343 TYR H . 53017 2 66 . 1 . 1 285 285 TYR N N 15 117.861 . . . . . . . . 343 TYR N . 53017 2 stop_ save_