################################### # 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 53027 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'Assignments for YY-B1AR-cyanopindolol 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' . . . 53027 1 2 '2D 1H-15N TROSY' . . . 53027 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 . . 53027 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 . 1 275 275 TYR H H 1 7.615 . . . . . . . . 333 TYR H . 53027 1 2 . 1 . 1 275 275 TYR N N 15 123.122 . . . . . . . . 333 TYR N . 53027 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 53027 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Name 'Assignments for YY-B1AR-cyanopindolol 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' . . . 53027 2 2 '2D 1H-15N TROSY' . . . 53027 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 . . 53027 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 . 2 . 1 275 275 TYR H H 1 7.256 . . . . . . . . 333 TYR H . 53027 2 2 . 2 . 1 275 275 TYR N N 15 123.28 . . . . . . . . 333 TYR N . 53027 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 53027 _Assigned_chem_shift_list.ID 3 _Assigned_chem_shift_list.Name 'Assignments for YY-B1AR-cyanopindolol inactive 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' . . . 53027 3 2 '2D 1H-15N TROSY' . . . 53027 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 1 $software_1 . . 53027 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 . 3 . 1 21 21 VAL H H 1 8.123 . . . . . . . . 51 VAL H . 53027 3 2 . 3 . 1 21 21 VAL N N 15 119.895 . . . . . . . . 51 VAL N . 53027 3 3 . 3 . 1 22 22 VAL H H 1 8.088 . . . . . . . . 52 VAL H . 53027 3 4 . 3 . 1 22 22 VAL N N 15 119.397 . . . . . . . . 52 VAL N . 53027 3 5 . 3 . 1 26 26 VAL H H 1 8.933 . . . . . . . . 56 VAL H . 53027 3 6 . 3 . 1 26 26 VAL N N 15 119.645 . . . . . . . . 56 VAL N . 53027 3 7 . 3 . 1 30 30 VAL H H 1 8.602 . . . . . . . . 60 VAL H . 53027 3 8 . 3 . 1 30 30 VAL N N 15 121.106 . . . . . . . . 60 VAL N . 53027 3 9 . 3 . 1 32 32 VAL H H 1 7.738 . . . . . . . . 62 VAL H . 53027 3 10 . 3 . 1 32 32 VAL N N 15 118.665 . . . . . . . . 62 VAL N . 53027 3 11 . 3 . 1 59 59 VAL H H 1 8.21 . . . . . . . . 89 VAL H . 53027 3 12 . 3 . 1 59 59 VAL N N 15 119.463 . . . . . . . . 89 VAL N . 53027 3 13 . 3 . 1 60 60 VAL H H 1 7.837 . . . . . . . . 90 VAL H . 53027 3 14 . 3 . 1 60 60 VAL N N 15 122.371 . . . . . . . . 90 VAL N . 53027 3 15 . 3 . 1 64 64 VAL H H 1 7.549 . . . . . . . . 94 VAL H . 53027 3 16 . 3 . 1 64 64 VAL N N 15 118.499 . . . . . . . . 94 VAL N . 53027 3 17 . 3 . 1 65 65 VAL H H 1 9.385 . . . . . . . . 95 VAL H . 53027 3 18 . 3 . 1 65 65 VAL N N 15 121.224 . . . . . . . . 95 VAL N . 53027 3 19 . 3 . 1 72 72 VAL H H 1 7.954 . . . . . . . . 102 VAL H . 53027 3 20 . 3 . 1 72 72 VAL N N 15 119.929 . . . . . . . . 102 VAL N . 53027 3 21 . 3 . 1 73 73 VAL H H 1 8.232 . . . . . . . . 103 VAL H . 53027 3 22 . 3 . 1 73 73 VAL N N 15 115.936 . . . . . . . . 103 VAL N . 53027 3 23 . 3 . 1 92 92 VAL H H 1 7.508 . . . . . . . . 122 VAL H . 53027 3 24 . 3 . 1 92 92 VAL N N 15 118.512 . . . . . . . . 122 VAL N . 53027 3 25 . 3 . 1 95 95 VAL H H 1 7.456 . . . . . . . . 125 VAL H . 53027 3 26 . 3 . 1 95 95 VAL N N 15 121.326 . . . . . . . . 125 VAL N . 53027 3 27 . 3 . 1 99 99 VAL H H 1 7.927 . . . . . . . . 129 VAL H . 53027 3 28 . 3 . 1 99 99 VAL N N 15 121.676 . . . . . . . . 129 VAL N . 53027 3 29 . 3 . 1 104 104 VAL H H 1 7.789 . . . . . . . . 134 VAL H . 53027 3 30 . 3 . 1 104 104 VAL N N 15 119.164 . . . . . . . . 134 VAL N . 53027 3 31 . 3 . 1 110 110 TYR H H 1 8.572 . . . . . . . . 140 TYR H . 53027 3 32 . 3 . 1 110 110 TYR N N 15 121.496 . . . . . . . . 140 TYR N . 53027 3 33 . 3 . 1 119 119 TYR H H 1 8.457 . . . . . . . . 149 TYR H . 53027 3 34 . 3 . 1 119 119 TYR N N 15 121.197 . . . . . . . . 149 TYR N . 53027 3 35 . 3 . 1 130 130 VAL H H 1 7.741 . . . . . . . . 160 VAL H . 53027 3 36 . 3 . 1 130 130 VAL N N 15 120.509 . . . . . . . . 160 VAL N . 53027 3 37 . 3 . 1 135 135 VAL H H 1 8.513 . . . . . . . . 165 VAL H . 53027 3 38 . 3 . 1 135 135 VAL N N 15 122.415 . . . . . . . . 165 VAL N . 53027 3 39 . 3 . 1 142 142 VAL H H 1 8.284 . . . . . . . . 172 VAL H . 53027 3 40 . 3 . 1 142 142 VAL N N 15 108.35 . . . . . . . . 172 VAL N . 53027 3 41 . 3 . 1 163 163 TYR H H 1 8.052 . . . . . . . . 193 TYR H . 53027 3 42 . 3 . 1 163 163 TYR N N 15 119.922 . . . . . . . . 193 TYR N . 53027 3 43 . 3 . 1 172 172 VAL H H 1 7.89 . . . . . . . . 202 VAL H . 53027 3 44 . 3 . 1 172 172 VAL N N 15 125.718 . . . . . . . . 202 VAL N . 53027 3 45 . 3 . 1 177 177 TYR H H 1 9.385 . . . . . . . . 207 TYR H . 53027 3 46 . 3 . 1 177 177 TYR N N 15 117.913 . . . . . . . . 207 TYR N . 53027 3 47 . 3 . 1 187 187 TYR H H 1 8.223 . . . . . . . . 217 TYR H . 53027 3 48 . 3 . 1 187 187 TYR N N 15 115.688 . . . . . . . . 217 TYR N . 53027 3 49 . 3 . 1 196 196 VAL H H 1 8.997 . . . . . . . . 226 VAL H . 53027 3 50 . 3 . 1 196 196 VAL N N 15 118.196 . . . . . . . . 226 VAL N . 53027 3 51 . 3 . 1 197 197 TYR H H 1 9.04 . . . . . . . . 227 TYR H . 53027 3 52 . 3 . 1 197 197 TYR N N 15 122.262 . . . . . . . . 227 TYR N . 53027 3 53 . 3 . 1 200 200 VAL H H 1 8.45 . . . . . . . . 230 VAL H . 53027 3 54 . 3 . 1 200 200 VAL N N 15 121.714 . . . . . . . . 230 VAL N . 53027 3 55 . 3 . 1 201 201 TYR H H 1 8.57 . . . . . . . . 231 TYR H . 53027 3 56 . 3 . 1 201 201 TYR N N 15 119.935 . . . . . . . . 231 TYR N . 53027 3 57 . 3 . 1 222 222 VAL H H 1 7.942 . . . . . . . . 280 VAL H . 53027 3 58 . 3 . 1 222 222 VAL N N 15 119.33 . . . . . . . . 280 VAL N . 53027 3 59 . 3 . 1 240 240 VAL H H 1 9.168 . . . . . . . . 298 VAL H . 53027 3 60 . 3 . 1 240 240 VAL N N 15 122.51 . . . . . . . . 298 VAL N . 53027 3 61 . 3 . 1 251 251 VAL H H 1 8.257 . . . . . . . . 309 VAL H . 53027 3 62 . 3 . 1 251 251 VAL N N 15 118.765 . . . . . . . . 309 VAL N . 53027 3 63 . 3 . 1 254 254 VAL H H 1 8.163 . . . . . . . . 312 VAL H . 53027 3 64 . 3 . 1 254 254 VAL N N 15 121.697 . . . . . . . . 312 VAL N . 53027 3 65 . 3 . 1 256 256 VAL H H 1 7.258 . . . . . . . . 314 VAL H . 53027 3 66 . 3 . 1 256 256 VAL N N 15 115.185 . . . . . . . . 314 VAL N . 53027 3 67 . 3 . 1 262 262 VAL H H 1 8.639 . . . . . . . . 320 VAL H . 53027 3 68 . 3 . 1 262 262 VAL N N 15 118.682 . . . . . . . . 320 VAL N . 53027 3 69 . 3 . 1 268 268 VAL H H 1 8.205 . . . . . . . . 326 VAL H . 53027 3 70 . 3 . 1 268 268 VAL N N 15 118.226 . . . . . . . . 326 VAL N . 53027 3 71 . 3 . 1 285 285 TYR H H 1 8.445 . . . . . . . . 343 TYR H . 53027 3 72 . 3 . 1 285 285 TYR N N 15 117.813 . . . . . . . . 343 TYR N . 53027 3 stop_ save_