################################### # 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 52424 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'Attenuator hairpin of SARS-CoV-2 PRF' _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 HSQC' . . . 52424 1 2 '2D 1H-1H NOESY' . . . 52424 1 3 '2D 1H-15N HNN-COSY' . . . 52424 1 4 '2D 1H-15N HSQC NH2 only' . . . 52424 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 2 $software_2 . . 52424 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 2 2 G H1 H 1 13.35 . . 1 . . . . . -1 G H1 . 52424 1 2 . 1 . 1 2 2 G N1 N 15 148.21 . . 1 . . . . . -1 G N1 . 52424 1 3 . 1 . 1 3 3 U H3 H 1 13.77 . . 1 . . . . . 15 U H3 . 52424 1 4 . 1 . 1 3 3 U N3 N 15 162.21 . . 1 . . . . . 15 U N3 . 52424 1 5 . 1 . 1 4 4 G H1 H 1 12.57 . . 1 . . . . . 16 G H1 . 52424 1 6 . 1 . 1 4 4 G N1 N 15 147.81 . . 1 . . . . . 16 G N1 . 52424 1 7 . 1 . 1 5 5 C H41 H 1 8.23 . . . . . . . . 17 C H41 . 52424 1 8 . 1 . 1 5 5 C H42 H 1 6.83 . . . . . . . . 17 C H42 . 52424 1 9 . 1 . 1 5 5 C N3 N 15 197.41 . . 1 . . . . . 17 C N3 . 52424 1 10 . 1 . 1 5 5 C N4 N 15 98.43 . . 1 . . . . . 17 C N4 . 52424 1 11 . 1 . 1 6 6 U H3 H 1 10.42 . . 1 . . . . . 18 U H3 . 52424 1 12 . 1 . 1 6 6 U N3 N 15 157.41 . . 1 . . . . . 18 U N3 . 52424 1 13 . 1 . 1 7 7 U H3 H 1 14.60 . . 1 . . . . . 19 U H3 . 52424 1 14 . 1 . 1 7 7 U N3 N 15 163.31 . . 1 . . . . . 19 U N3 . 52424 1 15 . 1 . 1 8 8 C H41 H 1 8.13 . . . . . . . . 20 C H41 . 52424 1 16 . 1 . 1 8 8 C H42 H 1 6.78 . . . . . . . . 20 C H42 . 52424 1 17 . 1 . 1 8 8 C N3 N 15 197.51 . . 1 . . . . . 20 C N3 . 52424 1 18 . 1 . 1 8 8 C N4 N 15 97.28 . . 1 . . . . . 20 C N4 . 52424 1 19 . 1 . 1 9 9 A H2 H 1 6.96 . . 1 . . . . . 21 A H2 . 52424 1 20 . 1 . 1 9 9 A N1 N 15 219.91 . . 1 . . . . . 21 A N1 . 52424 1 21 . 1 . 1 10 10 G H1 H 1 13.47 . . 1 . . . . . 22 G H1 . 52424 1 22 . 1 . 1 10 10 G N1 N 15 147.91 . . 1 . . . . . 22 G N1 . 52424 1 23 . 1 . 1 15 15 C H41 H 1 8.34 . . . . . . . . 27 C H41 . 52424 1 24 . 1 . 1 15 15 C H42 H 1 6.94 . . . . . . . . 27 C H42 . 52424 1 25 . 1 . 1 15 15 C N4 N 15 95.42 . . 1 . . . . . 27 C N4 . 52424 1 26 . 1 . 1 16 16 U H3 H 1 13.37 . . 1 . . . . . 28 U H3 . 52424 1 27 . 1 . 1 16 16 U N3 N 15 161.91 . . 1 . . . . . 28 U N3 . 52424 1 28 . 1 . 1 17 17 G H1 H 1 11.61 . . 1 . . . . . 29 G H1 . 52424 1 29 . 1 . 1 17 17 G N1 N 15 146.01 . . 1 . . . . . 29 G N1 . 52424 1 30 . 1 . 1 19 19 U H3 H 1 10.37 . . 1 . . . . . 31 U H3 . 52424 1 31 . 1 . 1 19 19 U N3 N 15 156.71 . . 1 . . . . . 31 U N3 . 52424 1 32 . 1 . 1 20 20 G H1 H 1 13.25 . . 1 . . . . . 32 G H1 . 52424 1 33 . 1 . 1 20 20 G N1 N 15 148.61 . . 1 . . . . . 32 G N1 . 52424 1 34 . 1 . 1 21 21 C H41 H 1 8.47 . . . . . . . . 33 C H41 . 52424 1 35 . 1 . 1 21 21 C H42 H 1 6.67 . . . . . . . . 33 C H42 . 52424 1 36 . 1 . 1 21 21 C N3 N 15 197.31 . . 1 . . . . . 33 C N3 . 52424 1 37 . 1 . 1 21 21 C N4 N 15 97.61 . . 1 . . . . . 33 C N4 . 52424 1 38 . 1 . 1 22 22 A H2 H 1 7.33 . . 1 . . . . . 34 A H2 . 52424 1 39 . 1 . 1 22 22 A N1 N 15 222.11 . . 1 . . . . . 34 A N1 . 52424 1 40 . 1 . 1 23 23 C H41 H 1 8.31 . . . . . . . . +1 C H41 . 52424 1 41 . 1 . 1 23 23 C H42 H 1 6.84 . . . . . . . . +1 C H42 . 52424 1 42 . 1 . 1 23 23 C N3 N 15 198.21 . . 1 . . . . . +1 C N3 . 52424 1 43 . 1 . 1 23 23 C N4 N 15 98.74 . . 1 . . . . . +1 C N4 . 52424 1 44 . 1 . 1 24 24 C H41 H 1 8.30 . . . . . . . . +2 C H41 . 52424 1 45 . 1 . 1 24 24 C H42 H 1 6.81 . . . . . . . . +2 C H42 . 52424 1 46 . 1 . 1 24 24 C N4 N 15 97.28 . . 1 . . . . . +2 C N4 . 52424 1 stop_ save_