################################### # 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 52427 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name '123-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' . . . 52427 1 3 '2D 1H-15N HNN-COSY' . . . 52427 1 4 '2D 1H-15N HSQC' . . . 52427 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 . . 52427 1 2 $software_2 . . 52427 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 4 4 U H3 H 1 10.77 . . 5 . . . . . 3 U H3 . 52427 1 2 . 1 . 1 4 4 U N3 N 15 157.40 . . 5 . . . . . 3 U N3 . 52427 1 3 . 1 . 1 5 5 C H41 H 1 8.32 . . . . . . . . 4 C H41 . 52427 1 4 . 1 . 1 5 5 C H42 H 1 6.67 . . . . . . . . 4 C H42 . 52427 1 5 . 1 . 1 5 5 C N3 N 15 197.00 . . 1 . . . . . 4 C N3 . 52427 1 6 . 1 . 1 6 6 C H41 H 1 8.34 . . . . . . . . 5 C H41 . 52427 1 7 . 1 . 1 6 6 C H42 H 1 6.67 . . . . . . . . 5 C H42 . 52427 1 8 . 1 . 1 6 6 C N3 N 15 196.70 . . 1 . . . . . 5 C N3 . 52427 1 9 . 1 . 1 7 7 G H1 H 1 12.71 . . 1 . . . . . 6 G H1 . 52427 1 10 . 1 . 1 7 7 G N1 N 15 147.61 . . 1 . . . . . 6 G N1 . 52427 1 11 . 1 . 1 8 8 C H41 H 1 8.34 . . . . . . . . 7 C H41 . 52427 1 12 . 1 . 1 8 8 C H42 H 1 6.86 . . . . . . . . 7 C H42 . 52427 1 13 . 1 . 1 8 8 C N3 N 15 197.60 . . 1 . . . . . 7 C N3 . 52427 1 14 . 1 . 1 9 9 G H1 H 1 9.97 . . 1 . . . . . 8 G H1 . 52427 1 15 . 1 . 1 9 9 G N1 N 15 142.11 . . 1 . . . . . 8 G N1 . 52427 1 16 . 1 . 1 10 10 A H2 H 1 7.18 . . 1 . . . . . 9 A H2 . 52427 1 17 . 1 . 1 10 10 A N1 N 15 220.50 . . 1 . . . . . 9 A N1 . 52427 1 18 . 1 . 1 11 11 A H2 H 1 7.77 . . 1 . . . . . 10 A H2 . 52427 1 19 . 1 . 1 11 11 A N1 N 15 222.10 . . 1 . . . . . 10 A N1 . 52427 1 20 . 1 . 1 12 12 C H41 H 1 8.38 . . . . . . . . 11 C H41 . 52427 1 21 . 1 . 1 12 12 C H42 H 1 6.89 . . . . . . . . 11 C H42 . 52427 1 22 . 1 . 1 12 12 C N3 N 15 197.90 . . 1 . . . . . 11 C N3 . 52427 1 23 . 1 . 1 13 13 C H41 H 1 8.46 . . . . . . . . 12 C H41 . 52427 1 24 . 1 . 1 13 13 C H42 H 1 6.74 . . . . . . . . 12 C H42 . 52427 1 25 . 1 . 1 13 13 C N3 N 15 197.20 . . 1 . . . . . 12 C N3 . 52427 1 26 . 1 . 1 17 17 G H1 H 1 12.53 . . 1 . . . . . 16 G H1 . 52427 1 27 . 1 . 1 17 17 G N1 N 15 147.71 . . 1 . . . . . 16 G N1 . 52427 1 28 . 1 . 1 18 18 C H41 H 1 8.32 . . . . . . . . 17 C H41 . 52427 1 29 . 1 . 1 18 18 C H42 H 1 6.83 . . . . . . . . 17 C H42 . 52427 1 30 . 1 . 1 18 18 C N3 N 15 197.50 . . 1 . . . . . 17 C N3 . 52427 1 31 . 1 . 1 19 19 U H3 H 1 10.48 . . 1 . . . . . 18 U H3 . 52427 1 32 . 1 . 1 19 19 U N3 N 15 156.80 . . 1 . . . . . 18 U N3 . 52427 1 33 . 1 . 1 20 20 U H3 H 1 14.55 . . 1 . . . . . 19 U H3 . 52427 1 34 . 1 . 1 20 20 U N3 N 15 163.20 . . 1 . . . . . 19 U N3 . 52427 1 35 . 1 . 1 21 21 C H41 H 1 8.23 . . . . . . . . 20 C H41 . 52427 1 36 . 1 . 1 21 21 C H42 H 1 6.88 . . . . . . . . 20 C H42 . 52427 1 37 . 1 . 1 21 21 C N3 N 15 197.40 . . 1 . . . . . 20 C N3 . 52427 1 38 . 1 . 1 22 22 A H2 H 1 7.05 . . 1 . . . . . 21 A H2 . 52427 1 39 . 1 . 1 22 22 A N1 N 15 219.60 . . 1 . . . . . 21 A N1 . 52427 1 40 . 1 . 1 23 23 G H1 H 1 13.44 . . 1 . . . . . 22 G H1 . 52427 1 41 . 1 . 1 23 23 G N1 N 15 148.01 . . 1 . . . . . 22 G N1 . 52427 1 42 . 1 . 1 29 29 U H3 H 1 13.38 . . 1 . . . . . 28 U H3 . 52427 1 43 . 1 . 1 29 29 U N3 N 15 161.91 . . 1 . . . . . 28 U N3 . 52427 1 44 . 1 . 1 30 30 G H1 H 1 11.62 . . 1 . . . . . 29 G H1 . 52427 1 45 . 1 . 1 30 30 G N1 N 15 146.01 . . 1 . . . . . 29 G N1 . 52427 1 46 . 1 . 1 32 32 U H3 H 1 10.28 . . 1 . . . . . 31 U H3 . 52427 1 47 . 1 . 1 32 32 U N3 N 15 157.21 . . 1 . . . . . 31 U N3 . 52427 1 48 . 1 . 1 33 33 G H1 H 1 13.23 . . 1 . . . . . 32 G H1 . 52427 1 49 . 1 . 1 33 33 G N1 N 15 148.51 . . 1 . . . . . 32 G N1 . 52427 1 50 . 1 . 1 34 34 C H41 H 1 8.26 . . . . . . . . 33 C H41 . 52427 1 51 . 1 . 1 34 34 C H42 H 1 6.73 . . . . . . . . 33 C H42 . 52427 1 52 . 1 . 1 34 34 C N3 N 15 196.61 . . 1 . . . . . 33 C N3 . 52427 1 53 . 1 . 1 51 51 G H1 H 1 12.18 . . 1 . . . . . 50 G H1 . 52427 1 54 . 1 . 1 51 51 G N1 N 15 146.91 . . 1 . . . . . 50 G N1 . 52427 1 55 . 1 . 1 52 52 G H1 H 1 12.65 . . 1 . . . . . 51 G H1 . 52427 1 56 . 1 . 1 52 52 G N1 N 15 147.71 . . 1 . . . . . 51 G N1 . 52427 1 57 . 1 . 1 53 53 G H1 H 1 13.25 . . 1 . . . . . 52 G H1 . 52427 1 58 . 1 . 1 53 53 G N1 N 15 148.61 . . 1 . . . . . 52 G N1 . 52427 1 59 . 1 . 1 54 54 U H3 H 1 14.19 . . 1 . . . . . 53 U H3 . 52427 1 60 . 1 . 1 54 54 U N3 N 15 162.40 . . 1 . . . . . 53 U N3 . 52427 1 61 . 1 . 1 55 55 U H3 H 1 13.73 . . 1 . . . . . 54 U H3 . 52427 1 62 . 1 . 1 55 55 U N3 N 15 162.60 . . 1 . . . . . 54 U N3 . 52427 1 63 . 1 . 1 56 56 U H3 H 1 11.62 . . 1 . . . . . 55 U H3 . 52427 1 64 . 1 . 1 56 56 U N3 N 15 158.40 . . 1 . . . . . 55 U N3 . 52427 1 65 . 1 . 1 57 57 G H1 H 1 13.22 . . 1 . . . . . 56 G H1 . 52427 1 66 . 1 . 1 57 57 G N1 N 15 148.61 . . 1 . . . . . 56 G N1 . 52427 1 67 . 1 . 1 58 58 C H41 H 1 8.32 . . . . . . . . 57 C H41 . 52427 1 68 . 1 . 1 58 58 C H42 H 1 6.76 . . . . . . . . 57 C H42 . 52427 1 69 . 1 . 1 58 58 C N3 N 15 196.90 . . 1 . . . . . 57 C N3 . 52427 1 70 . 1 . 1 59 59 G H1 H 1 12.32 . . 1 . . . . . 58 G H1 . 52427 1 71 . 1 . 1 59 59 G N1 N 15 146.81 . . 1 . . . . . 58 G N1 . 52427 1 72 . 1 . 1 60 60 G H1 H 1 12.71 . . 1 . . . . . 59 G H1 . 52427 1 73 . 1 . 1 60 60 G N1 N 15 147.61 . . 1 . . . . . 59 G N1 . 52427 1 74 . 1 . 1 61 61 U H3 H 1 9.74 . . 5 . . . . . 60 U H3 . 52427 1 75 . 1 . 1 61 61 U N3 N 15 156.30 . . 5 . . . . . 60 U N3 . 52427 1 76 . 1 . 1 71 71 G H1 H 1 13.44 . . 1 . . . . . 70 G H1 . 52427 1 77 . 1 . 1 71 71 G N1 N 15 148.61 . . 1 . . . . . 70 G N1 . 52427 1 78 . 1 . 1 72 72 C H41 H 1 8.68 . . . . . . . . 71 C H41 . 52427 1 79 . 1 . 1 72 72 C H42 H 1 6.87 . . . . . . . . 71 C H42 . 52427 1 80 . 1 . 1 72 72 C N3 N 15 197.80 . . 1 . . . . . 71 C N3 . 52427 1 81 . 1 . 1 73 73 C H41 H 1 8.55 . . . . . . . . 72 C H41 . 52427 1 82 . 1 . 1 73 73 C H42 H 1 6.86 . . . . . . . . 72 C H42 . 52427 1 83 . 1 . 1 73 73 C N3 N 15 197.10 . . 1 . . . . . 72 C N3 . 52427 1 84 . 1 . 1 74 74 C H41 H 1 8.24 . . . . . . . . 73 C H41 . 52427 1 85 . 1 . 1 74 74 C H42 H 1 6.74 . . . . . . . . 73 C H42 . 52427 1 86 . 1 . 1 74 74 C N3 N 15 195.60 . . 1 . . . . . 73 C N3 . 52427 1 87 . 1 . 1 87 87 G H1 H 1 10.83 . . 1 . . . . . 86 G H1 . 52427 1 88 . 1 . 1 87 87 G N1 N 15 144.21 . . 1 . . . . . 86 G N1 . 52427 1 89 . 1 . 1 88 88 C H41 H 1 8.17 . . . . . . . . 87 C H41 . 52427 1 90 . 1 . 1 88 88 C H42 H 1 6.74 . . . . . . . . 87 C H42 . 52427 1 91 . 1 . 1 88 88 C N3 N 15 196.91 . . 1 . . . . . 87 C N3 . 52427 1 92 . 1 . 1 89 89 G H1 H 1 12.41 . . 1 . . . . . 88 G H1 . 52427 1 93 . 1 . 1 89 89 G N1 N 15 147.51 . . 1 . . . . . 88 G N1 . 52427 1 94 . 1 . 1 90 90 G H1 H 1 11.39 . . 1 . . . . . 89 G H1 . 52427 1 95 . 1 . 1 90 90 G N1 N 15 145.51 . . 1 . . . . . 89 G N1 . 52427 1 96 . 1 . 1 91 91 C H41 H 1 8.00 . . . . . . . . 90 C H41 . 52427 1 97 . 1 . 1 91 91 C H42 H 1 6.78 . . . . . . . . 90 C H42 . 52427 1 98 . 1 . 1 91 91 C N3 N 15 196.00 . . 1 . . . . . 90 C N3 . 52427 1 99 . 1 . 1 93 93 C H41 H 1 8.32 . . . . . . . . 92 C H41 . 52427 1 100 . 1 . 1 93 93 C H42 H 1 6.85 . . . . . . . . 92 C H42 . 52427 1 101 . 1 . 1 93 93 C N3 N 15 197.00 . . 1 . . . . . 92 C N3 . 52427 1 102 . 1 . 1 94 94 A H2 H 1 6.89 . . 1 . . . . . 93 A H2 . 52427 1 103 . 1 . 1 94 94 A N1 N 15 220.71 . . 1 . . . . . 93 A N1 . 52427 1 104 . 1 . 1 95 95 G H1 H 1 13.08 . . 1 . . . . . 94 G H1 . 52427 1 105 . 1 . 1 95 95 G N1 N 15 148.01 . . 1 . . . . . 94 G N1 . 52427 1 106 . 1 . 1 105 105 C H41 H 1 8.27 . . . . . . . . 104 C H41 . 52427 1 107 . 1 . 1 105 105 C H42 H 1 7.02 . . . . . . . . 104 C H42 . 52427 1 108 . 1 . 1 105 105 C N3 N 15 198.00 . . 1 . . . . . 104 C N3 . 52427 1 109 . 1 . 1 106 106 U H3 H 1 14.04 . . 1 . . . . . 105 U H3 . 52427 1 110 . 1 . 1 106 106 U N3 N 15 162.60 . . 1 . . . . . 105 U N3 . 52427 1 111 . 1 . 1 107 107 G H1 H 1 12.05 . . 1 . . . . . 106 G H1 . 52427 1 112 . 1 . 1 107 107 G N1 N 15 147.31 . . 1 . . . . . 106 G N1 . 52427 1 113 . 1 . 1 110 110 G H1 H 1 12.47 . . 1 . . . . . 109 G H1 . 52427 1 114 . 1 . 1 110 110 G N1 N 15 147.51 . . 1 . . . . . 109 G N1 . 52427 1 115 . 1 . 1 111 111 U H3 H 1 12.22 . . 1 . . . . . 110 U H3 . 52427 1 116 . 1 . 1 111 111 U N3 N 15 158.71 . . 1 . . . . . 110 U N3 . 52427 1 117 . 1 . 1 112 112 C H41 H 1 8.22 . . . . . . . . 111 C H41 . 52427 1 118 . 1 . 1 112 112 C H42 H 1 6.77 . . . . . . . . 111 C H42 . 52427 1 119 . 1 . 1 112 112 C N3 N 15 195.61 . . 1 . . . . . 111 C N3 . 52427 1 120 . 1 . 1 113 113 G H1 H 1 12.89 . . 1 . . . . . 112 G H1 . 52427 1 121 . 1 . 1 113 113 G N1 N 15 147.51 . . 1 . . . . . 112 G N1 . 52427 1 122 . 1 . 1 114 114 U H3 H 1 11.77 . . 1 . . . . . 113 U H3 . 52427 1 123 . 1 . 1 114 114 U N1 N 15 158.10 . . 1 . . . . . 113 U N1 . 52427 1 124 . 1 . 1 120 120 G H1 H 1 12.41 . . 1 . . . . . 119 G H1 . 52427 1 125 . 1 . 1 120 120 G N1 N 15 147.51 . . 1 . . . . . 119 G N1 . 52427 1 126 . 1 . 1 121 121 G H1 H 1 12.66 . . 1 . . . . . 120 G H1 . 52427 1 127 . 1 . 1 121 121 G N1 N 15 147.81 . . 1 . . . . . 120 G N1 . 52427 1 128 . 1 . 1 122 122 G H1 H 1 13.27 . . 1 . . . . . 121 G H1 . 52427 1 129 . 1 . 1 122 122 G N1 N 15 148.71 . . 1 . . . . . 121 G N1 . 52427 1 130 . 1 . 1 123 123 C H41 H 1 8.61 . . . . . . . . 122 C H41 . 52427 1 131 . 1 . 1 123 123 C H42 H 1 6.95 . . . . . . . . 122 C H42 . 52427 1 132 . 1 . 1 123 123 C N3 N 15 197.70 . . 1 . . . . . 122 C N3 . 52427 1 stop_ save_