################################### # 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 52426 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'Helix-II 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-1H NOESY' . . . 52426 1 2 '2D 1H-15N HNN-COSY' . . . 52426 1 4 '2D 1H-15N HSQC' . . . 52426 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 . . 52426 1 2 $software_2 . . 52426 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 13.38 . . 1 . . . . . 70 G H1 . 52426 1 2 . 1 . 1 2 2 G N1 N 15 148.80 . . 1 . . . . . 70 G N1 . 52426 1 3 . 1 . 1 3 3 C H41 H 1 8.74 . . . . . . . . 71 C H41 . 52426 1 4 . 1 . 1 3 3 C H42 H 1 6.91 . . . . . . . . 71 C H42 . 52426 1 5 . 1 . 1 3 3 C N3 N 15 198.00 . . 1 . . . . . 71 C N3 . 52426 1 6 . 1 . 1 4 4 C H41 H 1 8.58 . . . . . . . . 72 C H41 . 52426 1 7 . 1 . 1 4 4 C H42 H 1 6.90 . . . . . . . . 72 C H42 . 52426 1 8 . 1 . 1 4 4 C N3 N 15 197.50 . . 1 . . . . . 72 C N3 . 52426 1 9 . 1 . 1 5 5 C H41 H 1 8.26 . . . . . . . . 73 C H41 . 52426 1 10 . 1 . 1 5 5 C H42 H 1 6.73 . . . . . . . . 73 C H42 . 52426 1 11 . 1 . 1 5 5 C N3 N 15 195.50 . . 1 . . . . . 73 C N3 . 52426 1 12 . 1 . 1 18 18 G H1 H 1 10.72 . . 1 . . . . . 86 G H1 . 52426 1 13 . 1 . 1 18 18 G N1 N 15 144.30 . . 1 . . . . . 86 G N1 . 52426 1 14 . 1 . 1 19 19 C H41 H 1 8.15 . . . . . . . . 87 C H41 . 52426 1 15 . 1 . 1 19 19 C H42 H 1 6.72 . . . . . . . . 87 C H42 . 52426 1 16 . 1 . 1 19 19 C N3 N 15 197.00 . . 1 . . . . . 87 C N3 . 52426 1 17 . 1 . 1 20 20 G H1 H 1 12.32 . . 1 . . . . . 88 G H1 . 52426 1 18 . 1 . 1 20 20 G N1 N 15 147.50 . . 1 . . . . . 88 G N1 . 52426 1 19 . 1 . 1 21 21 G H1 H 1 11.29 . . 1 . . . . . 89 G H1 . 52426 1 20 . 1 . 1 21 21 G N1 N 15 145.50 . . 1 . . . . . 89 G N1 . 52426 1 21 . 1 . 1 22 22 C H41 H 1 8.00 . . . . . . . . 90 C H41 . 52426 1 22 . 1 . 1 22 22 C H42 H 1 6.77 . . . . . . . . 90 C H42 . 52426 1 23 . 1 . 1 22 22 C N3 N 15 196.00 . . 1 . . . . . 90 C N3 . 52426 1 24 . 1 . 1 24 24 C H41 H 1 8.32 . . . . . . . . 92 C H41 . 52426 1 25 . 1 . 1 24 24 C H42 H 1 6.85 . . . . . . . . 92 C H42 . 52426 1 26 . 1 . 1 24 24 C N3 N 15 197.00 . . 1 . . . . . 92 C N3 . 52426 1 27 . 1 . 1 26 26 G H1 H 1 12.98 . . 1 . . . . . 94 G H1 . 52426 1 28 . 1 . 1 26 26 G N1 N 15 148.00 . . 1 . . . . . 94 G N1 . 52426 1 29 . 1 . 1 36 36 C H41 H 1 8.26 . . . . . . . . 104 C H41 . 52426 1 30 . 1 . 1 36 36 C H42 H 1 7.03 . . . . . . . . 104 C H42 . 52426 1 31 . 1 . 1 36 36 C N3 N 15 198.10 . . 1 . . . . . 104 C N3 . 52426 1 32 . 1 . 1 37 37 U H3 H 1 13.96 . . 1 . . . . . 105 U H3 . 52426 1 33 . 1 . 1 37 37 U N3 N 15 162.70 . . 1 . . . . . 105 U N3 . 52426 1 34 . 1 . 1 38 38 G H1 H 1 11.96 . . 1 . . . . . 106 G H1 . 52426 1 35 . 1 . 1 38 38 G N1 N 15 147.30 . . 1 . . . . . 106 G N1 . 52426 1 36 . 1 . 1 41 41 G H1 H 1 12.36 . . 1 . . . . . 109 G H1 . 52426 1 37 . 1 . 1 41 41 G N1 N 15 147.51 . . 1 . . . . . 109 G N1 . 52426 1 38 . 1 . 1 42 42 U H3 H 1 12.12 . . 1 . . . . . 110 U H3 . 52426 1 39 . 1 . 1 42 42 U N3 N 15 158.80 . . 1 . . . . . 110 U N3 . 52426 1 40 . 1 . 1 43 43 C H41 H 1 8.22 . . . . . . . . 111 C H41 . 52426 1 41 . 1 . 1 43 43 C H42 H 1 6.76 . . . . . . . . 111 C H42 . 52426 1 42 . 1 . 1 43 43 C N3 N 15 195.80 . . 1 . . . . . 111 C N3 . 52426 1 43 . 1 . 1 44 44 G H1 H 1 12.79 . . 1 . . . . . 112 G H1 . 52426 1 44 . 1 . 1 44 44 G N1 N 15 147.61 . . 1 . . . . . 112 G N1 . 52426 1 45 . 1 . 1 45 45 U H3 H 1 11.67 . . 1 . . . . . 113 U H3 . 52426 1 46 . 1 . 1 45 45 U N3 N 15 158.10 . . 1 . . . . . 113 U N3 . 52426 1 47 . 1 . 1 51 51 G H1 H 1 12.33 . . 1 . . . . . 119 G H1 . 52426 1 48 . 1 . 1 51 51 G N1 N 15 147.40 . . 1 . . . . . 119 G N1 . 52426 1 49 . 1 . 1 52 52 G H1 H 1 12.59 . . 1 . . . . . 120 G H1 . 52426 1 50 . 1 . 1 52 52 G N1 N 15 147.90 . . 1 . . . . . 120 G N1 . 52426 1 51 . 1 . 1 53 53 G H1 H 1 13.20 . . 1 . . . . . 121 G H1 . 52426 1 52 . 1 . 1 53 53 G N1 N 15 149.00 . . 1 . . . . . 121 G N1 . 52426 1 53 . 1 . 1 54 54 C H41 H 1 8.69 . . . . . . . . 122 C H41 . 52426 1 54 . 1 . 1 54 54 C H42 H 1 6.96 . . . . . . . . 122 C H42 . 52426 1 stop_ save_