################################### # 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 52775 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name '[15N-Trp] YY-b1AR in complex with isoprenaline and DOTA-Tm tagged nanobody80-D108C' _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' . . . 52775 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 . . 52775 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 8.786 . . 1 . . . . . 40 TRP H . 52775 1 2 . 1 . 1 10 10 TRP HE1 H 1 10.589 . . 1 . . . . . 40 TRP HE1 . 52775 1 3 . 1 . 1 10 10 TRP N N 15 125.803 . . 1 . . . . . 40 TRP N . 52775 1 4 . 1 . 1 10 10 TRP NE1 N 15 131.351 . . 1 . . . . . 40 TRP NE1 . 52775 1 5 . 1 . 1 77 77 TRP H H 1 8.059 . . 1 . . . . . 107 TRP H . 52775 1 6 . 1 . 1 77 77 TRP HE1 H 1 10.340 . . 1 . . . . . 107 TRP HE1 . 52775 1 7 . 1 . 1 77 77 TRP N N 15 121.972 . . 1 . . . . . 107 TRP N . 52775 1 8 . 1 . 1 77 77 TRP NE1 N 15 130.186 . . 1 . . . . . 107 TRP NE1 . 52775 1 9 . 1 . 1 79 79 TRP H H 1 7.358 . . 1 . . . . . 109 TRP H . 52775 1 10 . 1 . 1 79 79 TRP HE1 H 1 10.468 . . 1 . . . . . 109 TRP HE1 . 52775 1 11 . 1 . 1 79 79 TRP N N 15 114.233 . . 1 . . . . . 109 TRP N . 52775 1 12 . 1 . 1 79 79 TRP NE1 N 15 131.318 . . 1 . . . . . 109 TRP NE1 . 52775 1 13 . 1 . 1 87 87 TRP H H 1 8.822 . . 1 . . . . . 117 TRP H . 52775 1 14 . 1 . 1 87 87 TRP HE1 H 1 9.846 . . 1 . . . . . 117 TRP HE1 . 52775 1 15 . 1 . 1 87 87 TRP N N 15 121.429 . . 1 . . . . . 117 TRP N . 52775 1 16 . 1 . 1 87 87 TRP NE1 N 15 128.160 . . 1 . . . . . 117 TRP NE1 . 52775 1 17 . 1 . 1 136 136 TRP H H 1 7.874 . . 1 . . . . . 166 TRP H . 52775 1 18 . 1 . 1 136 136 TRP HE1 H 1 9.460 . . 1 . . . . . 166 TRP HE1 . 52775 1 19 . 1 . 1 136 136 TRP N N 15 122.038 . . 1 . . . . . 166 TRP N . 52775 1 20 . 1 . 1 136 136 TRP NE1 N 15 127.432 . . 1 . . . . . 166 TRP NE1 . 52775 1 21 . 1 . 1 151 151 TRP H H 1 9.185 . . 1 . . . . . 181 TRP H . 52775 1 22 . 1 . 1 151 151 TRP HE1 H 1 10.091 . . 1 . . . . . 181 TRP HE1 . 52775 1 23 . 1 . 1 151 151 TRP N N 15 126.586 . . 1 . . . . . 181 TRP N . 52775 1 24 . 1 . 1 151 151 TRP NE1 N 15 129.821 . . 1 . . . . . 181 TRP NE1 . 52775 1 25 . 1 . 1 152 152 TRP H H 1 8.032 . . 1 . . . . . 182 TRP H . 52775 1 26 . 1 . 1 152 152 TRP HE1 H 1 10.209 . . 1 . . . . . 182 TRP HE1 . 52775 1 27 . 1 . 1 152 152 TRP N N 15 122.970 . . 1 . . . . . 182 TRP N . 52775 1 28 . 1 . 1 152 152 TRP NE1 N 15 131.224 . . 1 . . . . . 182 TRP NE1 . 52775 1 29 . 1 . 1 245 245 TRP H H 1 7.172 . . 1 . . . . . 303 TRP H . 52775 1 30 . 1 . 1 245 245 TRP HE1 H 1 9.257 . . 1 . . . . . 303 TRP HE1 . 52775 1 31 . 1 . 1 245 245 TRP N N 15 113.206 . . 1 . . . . . 303 TRP N . 52775 1 32 . 1 . 1 245 245 TRP NE1 N 15 126.735 . . 1 . . . . . 303 TRP NE1 . 52775 1 33 . 1 . 1 265 265 TRP H H 1 7.845 . . 1 . . . . . 323 TRP H . 52775 1 34 . 1 . 1 265 265 TRP HE1 H 1 9.969 . . 1 . . . . . 323 TRP HE1 . 52775 1 35 . 1 . 1 265 265 TRP N N 15 114.309 . . 1 . . . . . 323 TRP N . 52775 1 36 . 1 . 1 265 265 TRP NE1 N 15 129.618 . . 1 . . . . . 323 TRP NE1 . 52775 1 37 . 1 . 1 272 272 TRP H H 1 7.756 . . 1 . . . . . 330 TRP H . 52775 1 38 . 1 . 1 272 272 TRP N N 15 120.053 . . 1 . . . . . 330 TRP N . 52775 1 stop_ save_