################################### # 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 53032 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'Assignments for TS-B1AR-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' . . . 53032 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 . . 53032 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 21 21 VAL H H 1 8.193 . . . . . . . . 51 VAL H . 53032 1 2 . 1 . 1 21 21 VAL N N 15 120.356 . . . . . . . . 51 VAL N . 53032 1 3 . 1 . 1 22 22 VAL H H 1 8.126 . . . . . . . . 52 VAL H . 53032 1 4 . 1 . 1 22 22 VAL N N 15 119.699 . . . . . . . . 52 VAL N . 53032 1 5 . 1 . 1 26 26 VAL H H 1 9.001 . . . . . . . . 56 VAL H . 53032 1 6 . 1 . 1 26 26 VAL N N 15 120.089 . . . . . . . . 56 VAL N . 53032 1 7 . 1 . 1 30 30 VAL H H 1 8.617 . . . . . . . . 60 VAL H . 53032 1 8 . 1 . 1 30 30 VAL N N 15 121.23 . . . . . . . . 60 VAL N . 53032 1 9 . 1 . 1 32 32 VAL H H 1 7.788 . . . . . . . . 62 VAL H . 53032 1 10 . 1 . 1 32 32 VAL N N 15 118.979 . . . . . . . . 62 VAL N . 53032 1 11 . 1 . 1 59 59 VAL H H 1 8.229 . . . . . . . . 89 VAL H . 53032 1 12 . 1 . 1 59 59 VAL N N 15 120.043 . . . . . . . . 89 VAL N . 53032 1 13 . 1 . 1 60 60 VAL H H 1 8.086 . . . . . . . . 90 VAL H . 53032 1 14 . 1 . 1 60 60 VAL N N 15 123.172 . . . . . . . . 90 VAL N . 53032 1 15 . 1 . 1 64 64 VAL H H 1 7.665 . . . . . . . . 94 VAL H . 53032 1 16 . 1 . 1 64 64 VAL N N 15 119.104 . . . . . . . . 94 VAL N . 53032 1 17 . 1 . 1 65 65 VAL H H 1 9.595 . . . . . . . . 95 VAL H . 53032 1 18 . 1 . 1 65 65 VAL N N 15 121.551 . . . . . . . . 95 VAL N . 53032 1 19 . 1 . 1 72 72 VAL H H 1 7.902 . . . . . . . . 102 VAL H . 53032 1 20 . 1 . 1 72 72 VAL N N 15 119.855 . . . . . . . . 102 VAL N . 53032 1 21 . 1 . 1 73 73 VAL H H 1 8.312 . . . . . . . . 103 VAL H . 53032 1 22 . 1 . 1 73 73 VAL N N 15 116.186 . . . . . . . . 103 VAL N . 53032 1 23 . 1 . 1 92 92 VAL H H 1 7.538 . . . . . . . . 122 VAL H . 53032 1 24 . 1 . 1 92 92 VAL N N 15 119.309 . . . . . . . . 122 VAL N . 53032 1 25 . 1 . 1 95 95 VAL H H 1 7.536 . . . . . . . . 125 VAL H . 53032 1 26 . 1 . 1 95 95 VAL N N 15 122.044 . . . . . . . . 125 VAL N . 53032 1 27 . 1 . 1 99 99 VAL H H 1 7.962 . . . . . . . . 129 VAL H . 53032 1 28 . 1 . 1 99 99 VAL N N 15 122.171 . . . . . . . . 129 VAL N . 53032 1 29 . 1 . 1 104 104 VAL H H 1 7.691 . . . . . . . . 134 VAL H . 53032 1 30 . 1 . 1 104 104 VAL N N 15 119.428 . . . . . . . . 134 VAL N . 53032 1 31 . 1 . 1 130 130 VAL H H 1 7.736 . . . . . . . . 160 VAL H . 53032 1 32 . 1 . 1 130 130 VAL N N 15 120.828 . . . . . . . . 160 VAL N . 53032 1 33 . 1 . 1 135 135 VAL H H 1 8.553 . . . . . . . . 165 VAL H . 53032 1 34 . 1 . 1 135 135 VAL N N 15 122.895 . . . . . . . . 165 VAL N . 53032 1 35 . 1 . 1 142 142 VAL H H 1 8.218 . . . . . . . . 172 VAL H . 53032 1 36 . 1 . 1 142 142 VAL N N 15 108.119 . . . . . . . . 172 VAL N . 53032 1 37 . 1 . 1 172 172 VAL H H 1 7.91 . . . . . . . . 202 VAL H . 53032 1 38 . 1 . 1 172 172 VAL N N 15 125.61 . . . . . . . . 202 VAL N . 53032 1 39 . 1 . 1 196 196 VAL H H 1 8.929 . . . . . . . . 226 VAL H . 53032 1 40 . 1 . 1 196 196 VAL N N 15 119.151 . . . . . . . . 226 VAL N . 53032 1 41 . 1 . 1 200 200 VAL H H 1 8.793 . . . . . . . . 230 VAL H . 53032 1 42 . 1 . 1 200 200 VAL N N 15 122.543 . . . . . . . . 230 VAL N . 53032 1 43 . 1 . 1 222 222 VAL H H 1 7.882 . . . . . . . . 280 VAL H . 53032 1 44 . 1 . 1 222 222 VAL N N 15 119.261 . . . . . . . . 280 VAL N . 53032 1 45 . 1 . 1 240 240 VAL H H 1 9.298 . . . . . . . . 298 VAL H . 53032 1 46 . 1 . 1 240 240 VAL N N 15 122.845 . . . . . . . . 298 VAL N . 53032 1 47 . 1 . 1 251 251 VAL H H 1 8.335 . . . . . . . . 309 VAL H . 53032 1 48 . 1 . 1 251 251 VAL N N 15 118.181 . . . . . . . . 309 VAL N . 53032 1 49 . 1 . 1 254 254 VAL H H 1 8.08 . . . . . . . . 312 VAL H . 53032 1 50 . 1 . 1 254 254 VAL N N 15 121.921 . . . . . . . . 312 VAL N . 53032 1 51 . 1 . 1 256 256 VAL H H 1 7.261 . . . . . . . . 314 VAL H . 53032 1 52 . 1 . 1 256 256 VAL N N 15 115.959 . . . . . . . . 314 VAL N . 53032 1 53 . 1 . 1 262 262 VAL H H 1 8.613 . . . . . . . . 320 VAL H . 53032 1 54 . 1 . 1 262 262 VAL N N 15 118.866 . . . . . . . . 320 VAL N . 53032 1 55 . 1 . 1 268 268 VAL H H 1 8.086 . . . . . . . . 326 VAL H . 53032 1 56 . 1 . 1 268 268 VAL N N 15 118.535 . . . . . . . . 326 VAL N . 53032 1 stop_ save_