################################### # 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 52765 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name '[15N-Trp] YY-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' . . . 52765 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 . . 52765 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 8.900 . . 1 . . . . . 40 TRP H . 52765 1 2 . 1 . 1 10 10 TRP HE1 H 1 10.614 . . 1 . . . . . 40 TRP HE1 . 52765 1 3 . 1 . 1 10 10 TRP N N 15 125.753 . . 1 . . . . . 40 TRP N . 52765 1 4 . 1 . 1 10 10 TRP NE1 N 15 131.433 . . 1 . . . . . 40 TRP NE1 . 52765 1 5 . 1 . 1 77 77 TRP H H 1 8.196 . . 1 . . . . . 107 TRP H . 52765 1 6 . 1 . 1 77 77 TRP HE1 H 1 10.789 . . 1 . . . . . 107 TRP HE1 . 52765 1 7 . 1 . 1 77 77 TRP N N 15 121.949 . . 1 . . . . . 107 TRP N . 52765 1 8 . 1 . 1 77 77 TRP NE1 N 15 130.946 . . 1 . . . . . 107 TRP NE1 . 52765 1 9 . 1 . 1 79 79 TRP H H 1 6.967 . . 1 . . . . . 109 TRP H . 52765 1 10 . 1 . 1 79 79 TRP HE1 H 1 10.459 . . 1 . . . . . 109 TRP HE1 . 52765 1 11 . 1 . 1 79 79 TRP N N 15 110.471 . . 1 . . . . . 109 TRP N . 52765 1 12 . 1 . 1 79 79 TRP NE1 N 15 131.432 . . 1 . . . . . 109 TRP NE1 . 52765 1 13 . 1 . 1 87 87 TRP H H 1 8.754 . . 1 . . . . . 117 TRP H . 52765 1 14 . 1 . 1 87 87 TRP HE1 H 1 9.005 . . 1 . . . . . 117 TRP HE1 . 52765 1 15 . 1 . 1 87 87 TRP N N 15 121.162 . . 1 . . . . . 117 TRP N . 52765 1 16 . 1 . 1 87 87 TRP NE1 N 15 124.846 . . 1 . . . . . 117 TRP NE1 . 52765 1 17 . 1 . 1 136 136 TRP H H 1 8.065 . . 1 . . . . . 166 TRP H . 52765 1 18 . 1 . 1 136 136 TRP HE1 H 1 9.977 . . 1 . . . . . 166 TRP HE1 . 52765 1 19 . 1 . 1 136 136 TRP N N 15 121.692 . . 1 . . . . . 166 TRP N . 52765 1 20 . 1 . 1 136 136 TRP NE1 N 15 127.843 . . 1 . . . . . 166 TRP NE1 . 52765 1 21 . 1 . 1 151 151 TRP H H 1 9.274 . . 1 . . . . . 181 TRP H . 52765 1 22 . 1 . 1 151 151 TRP HE1 H 1 10.161 . . 1 . . . . . 181 TRP HE1 . 52765 1 23 . 1 . 1 151 151 TRP N N 15 126.681 . . 1 . . . . . 181 TRP N . 52765 1 24 . 1 . 1 151 151 TRP NE1 N 15 130.009 . . 1 . . . . . 181 TRP NE1 . 52765 1 25 . 1 . 1 152 152 TRP H H 1 8.105 . . 1 . . . . . 182 TRP H . 52765 1 26 . 1 . 1 152 152 TRP HE1 H 1 10.410 . . 1 . . . . . 182 TRP HE1 . 52765 1 27 . 1 . 1 152 152 TRP N N 15 119.127 . . 1 . . . . . 182 TRP N . 52765 1 28 . 1 . 1 152 152 TRP NE1 N 15 131.240 . . 1 . . . . . 182 TRP NE1 . 52765 1 29 . 1 . 1 245 245 TRP H H 1 7.515 . . 1 . . . . . 303 TRP H . 52765 1 30 . 1 . 1 245 245 TRP HE1 H 1 10.938 . . 1 . . . . . 303 TRP HE1 . 52765 1 31 . 1 . 1 245 245 TRP N N 15 115.198 . . 1 . . . . . 303 TRP N . 52765 1 32 . 1 . 1 245 245 TRP NE1 N 15 131.486 . . 1 . . . . . 303 TRP NE1 . 52765 1 33 . 1 . 1 265 265 TRP H H 1 8.185 . . 1 . . . . . 323 TRP H . 52765 1 34 . 1 . 1 265 265 TRP HE1 H 1 10.136 . . 1 . . . . . 323 TRP HE1 . 52765 1 35 . 1 . 1 265 265 TRP N N 15 114.896 . . 1 . . . . . 323 TRP N . 52765 1 36 . 1 . 1 265 265 TRP NE1 N 15 129.789 . . 1 . . . . . 323 TRP NE1 . 52765 1 37 . 1 . 1 272 272 TRP H H 1 8.298 . . 1 . . . . . 330 TRP H . 52765 1 38 . 1 . 1 272 272 TRP N N 15 122.372 . . 1 . . . . . 330 TRP N . 52765 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 52765 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Name '[15N-Ile] YY-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' . . . 52765 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 . . 52765 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 8.510 . . 1 . . . . . 55 ILE H . 52765 2 2 . 1 . 1 25 25 ILE N N 15 119.433 . . 1 . . . . . 55 ILE N . 52765 2 3 . 1 . 1 33 33 ILE H H 1 7.940 . . 1 . . . . . 63 ILE H . 52765 2 4 . 1 . 1 33 33 ILE N N 15 118.998 . . 1 . . . . . 63 ILE N . 52765 2 5 . 1 . 1 36 36 ILE H H 1 8.091 . . 1 . . . . . 66 ILE H . 52765 2 6 . 1 . 1 36 36 ILE N N 15 119.102 . . 1 . . . . . 66 ILE N . 52765 2 7 . 1 . 1 105 105 ILE H H 1 8.555 . . 1 . . . . . 135 ILE H . 52765 2 8 . 1 . 1 105 105 ILE N N 15 120.374 . . 1 . . . . . 135 ILE N . 52765 2 9 . 1 . 1 107 107 ILE H H 1 8.074 . . 1 . . . . . 137 ILE H . 52765 2 10 . 1 . 1 107 107 ILE N N 15 120.074 . . 1 . . . . . 137 ILE N . 52765 2 11 . 1 . 1 113 113 ILE H H 1 7.777 . . 1 . . . . . 143 ILE H . 52765 2 12 . 1 . 1 113 113 ILE N N 15 113.466 . . 1 . . . . . 143 ILE N . 52765 2 13 . 1 . 1 131 131 ILE H H 1 8.846 . . 1 . . . . . 161 ILE H . 52765 2 14 . 1 . 1 131 131 ILE N N 15 124.506 . . 1 . . . . . 161 ILE N . 52765 2 15 . 1 . 1 132 132 ILE H H 1 8.222 . . 1 . . . . . 162 ILE H . 52765 2 16 . 1 . 1 132 132 ILE N N 15 120.539 . . 1 . . . . . 162 ILE N . 52765 2 17 . 1 . 1 138 138 ILE H H 1 9.031 . . 1 . . . . . 168 ILE H . 52765 2 18 . 1 . 1 138 138 ILE N N 15 118.760 . . 1 . . . . . 168 ILE N . 52765 2 19 . 1 . 1 147 147 ILE H H 1 6.663 . . 1 . . . . . 177 ILE H . 52765 2 20 . 1 . 1 147 147 ILE N N 15 113.446 . . 1 . . . . . 177 ILE N . 52765 2 21 . 1 . 1 179 179 ILE H H 1 8.116 . . 1 . . . . . 209 ILE H . 52765 2 22 . 1 . 1 179 179 ILE N N 15 116.983 . . 1 . . . . . 209 ILE N . 52765 2 23 . 1 . 1 183 183 ILE H H 1 8.372 . . 1 . . . . . 213 ILE H . 52765 2 24 . 1 . 1 183 183 ILE N N 15 123.664 . . 1 . . . . . 213 ILE N . 52765 2 25 . 1 . 1 184 184 ILE H H 1 7.874 . . 1 . . . . . 214 ILE H . 52765 2 26 . 1 . 1 184 184 ILE N N 15 118.240 . . 1 . . . . . 214 ILE N . 52765 2 27 . 1 . 1 188 188 ILE H H 1 8.740 . . 1 . . . . . 218 ILE H . 52765 2 28 . 1 . 1 188 188 ILE N N 15 114.943 . . 1 . . . . . 218 ILE N . 52765 2 29 . 1 . 1 192 192 ILE H H 1 8.316 . . 1 . . . . . 222 ILE H . 52765 2 30 . 1 . 1 192 192 ILE N N 15 118.275 . . 1 . . . . . 222 ILE N . 52765 2 31 . 1 . 1 194 194 ILE H H 1 8.347 . . 1 . . . . . 224 ILE H . 52765 2 32 . 1 . 1 194 194 ILE N N 15 117.978 . . 1 . . . . . 224 ILE N . 52765 2 33 . 1 . 1 208 208 ILE H H 1 7.729 . . 1 . . . . . 238 ILE H . 52765 2 34 . 1 . 1 208 208 ILE N N 15 118.418 . . 1 . . . . . 238 ILE N . 52765 2 35 . 1 . 1 211 211 ILE H H 1 7.717 . . 1 . . . . . 241 ILE H . 52765 2 36 . 1 . 1 211 211 ILE N N 15 121.237 . . 1 . . . . . 241 ILE N . 52765 2 37 . 1 . 1 236 236 ILE H H 1 8.229 . . 1 . . . . . 294 ILE H . 52765 2 38 . 1 . 1 236 236 ILE N N 15 122.943 . . 1 . . . . . 294 ILE N . 52765 2 39 . 1 . 1 237 237 ILE H H 1 7.762 . . 1 . . . . . 295 ILE H . 52765 2 40 . 1 . 1 237 237 ILE N N 15 123.094 . . 1 . . . . . 295 ILE N . 52765 2 41 . 1 . 1 253 253 ILE H H 1 6.835 . . 1 . . . . . 311 ILE H . 52765 2 42 . 1 . 1 253 253 ILE N N 15 114.054 . . 1 . . . . . 311 ILE N . 52765 2 43 . 1 . 1 283 283 ILE H H 1 6.298 . . 1 . . . . . 341 ILE H . 52765 2 44 . 1 . 1 283 283 ILE N N 15 110.534 . . 1 . . . . . 341 ILE N . 52765 2 45 . 1 . 1 284 284 ILE H H 1 8.061 . . 1 . . . . . 342 ILE H . 52765 2 46 . 1 . 1 284 284 ILE N N 15 118.242 . . 1 . . . . . 342 ILE N . 52765 2 stop_ save_