################################### # 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 52428 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name '116-nt PRF sequence of SARS-CoV-2' _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-1H NOESY' . . . 52428 1 2 '2D 1H-15N HNN-COSY' . . . 52428 1 3 '2D 1H-15N HSQC' . . . 52428 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 . . 52428 1 2 $software_2 . . 52428 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 5 5 C N3 N 15 197.80 . . 1 . . . . . 11 C N3 . 52428 1 2 . 1 . 1 6 6 C N3 N 15 197.00 . . 1 . . . . . 12 C N3 . 52428 1 3 . 1 . 1 10 10 G H1 H 1 12.52 . . 1 . . . . . 16 G H1 . 52428 1 4 . 1 . 1 11 11 C H41 H 1 8.34 . . . . . . . . 17 C H41 . 52428 1 5 . 1 . 1 11 11 C H42 H 1 6.78 . . . . . . . . 17 C H42 . 52428 1 6 . 1 . 1 11 11 C N3 N 15 197.10 . . 1 . . . . . 17 C N3 . 52428 1 7 . 1 . 1 12 12 U H3 H 1 10.48 . . 1 . . . . . 18 U H3 . 52428 1 8 . 1 . 1 12 12 U N3 N 15 156.70 . . 1 . . . . . 18 U N3 . 52428 1 9 . 1 . 1 13 13 U H3 H 1 14.57 . . 1 . . . . . 19 U H3 . 52428 1 10 . 1 . 1 13 13 U N3 N 15 163.20 . . 1 . . . . . 19 U N3 . 52428 1 11 . 1 . 1 14 14 C H41 H 1 8.24 . . . . . . . . 20 C H41 . 52428 1 12 . 1 . 1 14 14 C H42 H 1 6.89 . . . . . . . . 20 C H42 . 52428 1 13 . 1 . 1 14 14 C N3 N 15 197.30 . . 1 . . . . . 20 C N3 . 52428 1 14 . 1 . 1 15 15 A H2 H 1 7.04 . . 1 . . . . . 21 A H2 . 52428 1 15 . 1 . 1 15 15 A N1 N 15 219.60 . . 1 . . . . . 21 A N1 . 52428 1 16 . 1 . 1 22 22 U H3 H 1 13.40 . . 1 . . . . . 28 U H3 . 52428 1 17 . 1 . 1 22 22 U N3 N 15 161.90 . . 1 . . . . . 28 U N3 . 52428 1 18 . 1 . 1 23 23 G H1 H 1 11.63 . . 1 . . . . . 29 G H1 . 52428 1 19 . 1 . 1 23 23 G N1 N 15 146.00 . . 1 . . . . . 29 G N1 . 52428 1 20 . 1 . 1 25 25 U H3 H 1 10.28 . . 1 . . . . . 31 U H3 . 52428 1 21 . 1 . 1 25 25 U N3 N 15 157.30 . . 1 . . . . . 31 U N3 . 52428 1 22 . 1 . 1 26 26 G H1 H 1 13.25 . . 1 . . . . . 32 G H1 . 52428 1 23 . 1 . 1 26 26 G N1 N 15 148.50 . . 1 . . . . . 32 G N1 . 52428 1 24 . 1 . 1 27 27 C N3 N 15 196.50 . . 1 . . . . . 33 C N3 . 52428 1 25 . 1 . 1 45 45 G H1 H 1 12.64 . . 1 . . . . . 51 G H1 . 52428 1 26 . 1 . 1 45 45 G N1 N 15 147.70 . . 1 . . . . . 51 G N1 . 52428 1 27 . 1 . 1 46 46 G H1 H 1 13.26 . . 1 . . . . . 52 G H1 . 52428 1 28 . 1 . 1 46 46 G N1 N 15 148.60 . . 1 . . . . . 52 G N1 . 52428 1 29 . 1 . 1 47 47 U H3 H 1 14.24 . . 1 . . . . . 53 U H3 . 52428 1 30 . 1 . 1 47 47 U N3 N 15 162.40 . . 1 . . . . . 53 U N3 . 52428 1 31 . 1 . 1 51 51 C N3 N 15 196.90 . . 1 . . . . . 57 C N3 . 52428 1 32 . 1 . 1 52 52 G H1 H 1 12.41 . . 1 . . . . . 58 G H1 . 52428 1 33 . 1 . 1 52 52 G N1 N 15 147.40 . . 1 . . . . . 58 G N1 . 52428 1 34 . 1 . 1 53 53 G H1 H 1 13.15 . . 1 . . . . . 59 G H1 . 52428 1 35 . 1 . 1 53 53 G N1 N 15 148.30 . . 1 . . . . . 59 G N1 . 52428 1 36 . 1 . 1 54 54 U H3 H 1 13.66 . . 1 . . . . . 60 U H3 . 52428 1 37 . 1 . 1 54 54 U N3 N 15 161.30 . . 1 . . . . . 60 U N3 . 52428 1 38 . 1 . 1 55 55 G H1 H 1 12.40 . . 1 . . . . . 61 G H1 . 52428 1 39 . 1 . 1 55 55 G N1 N 15 147.30 . . 1 . . . . . 61 G N1 . 52428 1 40 . 1 . 1 56 56 U H3 H 1 13.29 . . 1 . . . . . 62 U H3 . 52428 1 41 . 1 . 1 56 56 U N3 N 15 161.50 . . 1 . . . . . 62 U N3 . 52428 1 42 . 1 . 1 57 57 A H2 H 1 6.41 . . 1 . . . . . 63 A H2 . 52428 1 43 . 1 . 1 57 57 A N1 N 15 220.70 . . 1 . . . . . 63 A N1 . 52428 1 44 . 1 . 1 58 58 A H2 H 1 7.37 . . 1 . . . . . 64 A H2 . 52428 1 45 . 1 . 1 58 58 A N1 N 15 220.20 . . 1 . . . . . 64 A N1 . 52428 1 46 . 1 . 1 59 59 G H1 H 1 13.48 . . 1 . . . . . 65 G H1 . 52428 1 47 . 1 . 1 59 59 G N1 N 15 148.70 . . 1 . . . . . 65 G N1 . 52428 1 48 . 1 . 1 64 64 G H1 H 1 13.42 . . 1 . . . . . 70 G H1 . 52428 1 49 . 1 . 1 64 64 G N1 N 15 148.60 . . 1 . . . . . 70 G N1 . 52428 1 50 . 1 . 1 65 65 C N3 N 15 197.90 . . 1 . . . . . 71 C N3 . 52428 1 51 . 1 . 1 66 66 C H41 H 1 8.56 . . . . . . . . 72 C H41 . 52428 1 52 . 1 . 1 66 66 C N3 N 15 197.00 . . 1 . . . . . 72 C N3 . 52428 1 53 . 1 . 1 67 67 C H42 H 1 6.75 . . . . . . . . 73 C H42 . 52428 1 54 . 1 . 1 67 67 C N3 N 15 195.80 . . 1 . . . . . 73 C N3 . 52428 1 55 . 1 . 1 70 70 C N3 N 15 196.80 . . 1 . . . . . 76 C N3 . 52428 1 56 . 1 . 1 71 71 U H3 H 1 14.00 . . 1 . . . . . 77 U H3 . 52428 1 57 . 1 . 1 71 71 U N3 N 15 162.40 . . 1 . . . . . 77 U N3 . 52428 1 58 . 1 . 1 72 72 U H3 H 1 13.02 . . 1 . . . . . 78 U H3 . 52428 1 59 . 1 . 1 72 72 U N3 N 15 161.80 . . 1 . . . . . 78 U N3 . 52428 1 60 . 1 . 1 73 73 A H2 H 1 6.94 . . 1 . . . . . 79 A H2 . 52428 1 61 . 1 . 1 73 73 A N1 N 15 221.50 . . 1 . . . . . 79 A N1 . 52428 1 62 . 1 . 1 74 74 C N3 N 15 196.30 . . 1 . . . . . 80 C N3 . 52428 1 63 . 1 . 1 75 75 A H2 H 1 7.33 . . 1 . . . . . 81 A H2 . 52428 1 64 . 1 . 1 75 75 A N1 N 15 221.10 . . 1 . . . . . 81 A N1 . 52428 1 65 . 1 . 1 76 76 C H41 H 1 8.26 . . . . . . . . 82 C H41 . 52428 1 66 . 1 . 1 76 76 C N3 N 15 197.50 . . 1 . . . . . 82 C N3 . 52428 1 67 . 1 . 1 78 78 G H1 H 1 12.84 . . 1 . . . . . 84 G H1 . 52428 1 68 . 1 . 1 78 78 G N1 N 15 147.60 . . 1 . . . . . 84 G N1 . 52428 1 69 . 1 . 1 80 80 G H1 H 1 11.00 . . 1 . . . . . 86 G H1 . 52428 1 70 . 1 . 1 80 80 G N1 N 15 144.70 . . 1 . . . . . 86 G N1 . 52428 1 71 . 1 . 1 81 81 C N3 N 15 197.00 . . 1 . . . . . 87 C N3 . 52428 1 72 . 1 . 1 82 82 G H1 H 1 12.46 . . 1 . . . . . 88 G H1 . 52428 1 73 . 1 . 1 82 82 G N1 N 15 147.60 . . 1 . . . . . 88 G N1 . 52428 1 74 . 1 . 1 83 83 G H1 H 1 11.37 . . 1 . . . . . 89 G H1 . 52428 1 75 . 1 . 1 83 83 G N1 N 15 145.50 . . 1 . . . . . 89 G N1 . 52428 1 76 . 1 . 1 84 84 C H42 H 1 6.79 . . . . . . . . 90 C H42 . 52428 1 77 . 1 . 1 84 84 C N3 N 15 196.00 . . 1 . . . . . 90 C N3 . 52428 1 78 . 1 . 1 86 86 C H42 H 1 6.84 . . . . . . . . 92 C H42 . 52428 1 79 . 1 . 1 86 86 C N3 N 15 196.90 . . 1 . . . . . 92 C N3 . 52428 1 80 . 1 . 1 87 87 A H2 H 1 6.97 . . 1 . . . . . 93 A H2 . 52428 1 81 . 1 . 1 88 88 G H1 H 1 13.11 . . 1 . . . . . 94 G H1 . 52428 1 82 . 1 . 1 88 88 G N1 N 15 148.10 . . 1 . . . . . 94 G N1 . 52428 1 83 . 1 . 1 98 98 C N3 N 15 197.50 . . 1 . . . . . 104 C N3 . 52428 1 84 . 1 . 1 99 99 U H3 H 1 14.07 . . 1 . . . . . 105 U H3 . 52428 1 85 . 1 . 1 99 99 U N3 N 15 162.40 . . 1 . . . . . 105 U N3 . 52428 1 86 . 1 . 1 100 100 G H1 H 1 12.16 . . 1 . . . . . 106 G H1 . 52428 1 87 . 1 . 1 100 100 G N1 N 15 147.40 . . 1 . . . . . 106 G N1 . 52428 1 88 . 1 . 1 103 103 G H1 H 1 12.49 . . 1 . . . . . 109 G H1 . 52428 1 89 . 1 . 1 103 103 G N1 N 15 147.60 . . 1 . . . . . 109 G N1 . 52428 1 90 . 1 . 1 104 104 U H3 H 1 12.21 . . 1 . . . . . 110 U H3 . 52428 1 91 . 1 . 1 104 104 U N3 N 15 158.80 . . 1 . . . . . 110 U N3 . 52428 1 92 . 1 . 1 105 105 C N3 N 15 196.00 . . 1 . . . . . 111 C N3 . 52428 1 93 . 1 . 1 106 106 G H1 H 1 12.99 . . 1 . . . . . 112 G H1 . 52428 1 94 . 1 . 1 106 106 G N1 N 15 147.70 . . 1 . . . . . 112 G N1 . 52428 1 95 . 1 . 1 107 107 U H3 H 1 12.17 . . 1 . . . . . 113 U H3 . 52428 1 96 . 1 . 1 107 107 U N3 N 15 158.70 . . 1 . . . . . 113 U N3 . 52428 1 97 . 1 . 1 113 113 G H1 H 1 12.42 . . 1 . . . . . 119 G H1 . 52428 1 98 . 1 . 1 113 113 G N1 N 15 147.40 . . 1 . . . . . 119 G N1 . 52428 1 99 . 1 . 1 114 114 G H1 H 1 12.67 . . 1 . . . . . 120 G H1 . 52428 1 100 . 1 . 1 114 114 G N1 N 15 147.70 . . 1 . . . . . 120 G N1 . 52428 1 101 . 1 . 1 115 115 G H1 H 1 13.36 . . 1 . . . . . 121 G H1 . 52428 1 102 . 1 . 1 115 115 G N1 N 15 148.60 . . 1 . . . . . 121 G N1 . 52428 1 103 . 1 . 1 116 116 C N3 N 15 197.40 . . 1 . . . . . 122 C N3 . 52428 1 stop_ save_