################################### # 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 52425 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'Helix-I 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' . . . 52425 1 2 '2D 1H-15N HSQC NH2 only' . . . 52425 1 3 '2D 1H-15N HNN-COSY' . . . 52425 1 5 '2D 1H-1H NOESY' . . . 52425 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 . . 52425 1 2 $software_2 . . 52425 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 12.83 . . 1 . . . . . -1 G H1 . 52425 1 2 . 1 . 1 2 2 G N1 N 15 147.91 . . 1 . . . . . -1 G N1 . 52425 1 3 . 1 . 1 3 3 G H1 H 1 12.80 . . 1 . . . . . 6 G H1 . 52425 1 4 . 1 . 1 3 3 G N1 N 15 147.91 . . 1 . . . . . 6 G N1 . 52425 1 5 . 1 . 1 4 4 C H41 H 1 8.63 . . . . . . . . 7 C H41 . 52425 1 6 . 1 . 1 4 4 C H42 H 1 6.84 . . . . . . . . 7 C H42 . 52425 1 7 . 1 . 1 4 4 C N4 N 15 98.90 . . 1 . . . . . 7 C N4 . 52425 1 8 . 1 . 1 5 5 G H1 H 1 9.98 . . 1 . . . . . 8 G H1 . 52425 1 9 . 1 . 1 5 5 G H21 H 1 5.85 . . 1 . . . . . 8 G H21 . 52425 1 10 . 1 . 1 5 5 G N1 N 15 142.31 . . 1 . . . . . 8 G N1 . 52425 1 11 . 1 . 1 6 6 A H2 H 1 7.21 . . 1 . . . . . 9 A H2 . 52425 1 12 . 1 . 1 6 6 A N3 N 15 220.71 . . 1 . . . . . 9 A N3 . 52425 1 13 . 1 . 1 7 7 A H2 H 1 7.80 . . 1 . . . . . 10 A H2 . 52425 1 14 . 1 . 1 7 7 A N3 N 15 222.51 . . 1 . . . . . 10 A N3 . 52425 1 15 . 1 . 1 8 8 C H41 H 1 8.39 . . . . . . . . 11 C H41 . 52425 1 16 . 1 . 1 8 8 C H42 H 1 6.92 . . . . . . . . 11 C H42 . 52425 1 17 . 1 . 1 8 8 C N3 N 15 198.11 . . 1 . . . . . 11 C N3 . 52425 1 18 . 1 . 1 8 8 C N4 N 15 98.20 . . 1 . . . . . 11 C N4 . 52425 1 19 . 1 . 1 9 9 C H41 H 1 8.45 . . . . . . . . 12 C H41 . 52425 1 20 . 1 . 1 9 9 C H42 H 1 6.76 . . . . . . . . 12 C H42 . 52425 1 21 . 1 . 1 9 9 C N3 N 15 197.01 . . 1 . . . . . 12 C N3 . 52425 1 22 . 1 . 1 9 9 C N4 N 15 97.87 . . 1 . . . . . 12 C N4 . 52425 1 23 . 1 . 1 12 12 U H3 H 1 14.03 . . 1 . . . . . 15 U H3 . 52425 1 24 . 1 . 1 12 12 U N3 N 15 162.31 . . 1 . . . . . 15 U N3 . 52425 1 25 . 1 . 1 13 13 G H1 H 1 12.51 . . 1 . . . . . 16 G H1 . 52425 1 26 . 1 . 1 13 13 G N1 N 15 147.61 . . 1 . . . . . 16 G N1 . 52425 1 27 . 1 . 1 14 14 C H41 H 1 8.30 . . . . . . . . 17 C H41 . 52425 1 28 . 1 . 1 14 14 C H42 H 1 6.83 . . . . . . . . 17 C H42 . 52425 1 29 . 1 . 1 14 14 C N3 N 15 197.31 . . 1 . . . . . 17 C N3 . 52425 1 30 . 1 . 1 14 14 C N4 N 15 97.93 . . 1 . . . . . 17 C N4 . 52425 1 31 . 1 . 1 15 15 U H3 H 1 10.49 . . 1 . . . . . 18 U H3 . 52425 1 32 . 1 . 1 15 15 U N3 N 15 156.81 . . 1 . . . . . 18 U N3 . 52425 1 33 . 1 . 1 16 16 U H3 H 1 14.56 . . 1 . . . . . 19 U H3 . 52425 1 34 . 1 . 1 16 16 U N3 N 15 163.31 . . 1 . . . . . 19 U N3 . 52425 1 35 . 1 . 1 17 17 C H41 H 1 8.23 . . . . . . . . 20 C H41 . 52425 1 36 . 1 . 1 17 17 C H42 H 1 6.88 . . . . . . . . 20 C H42 . 52425 1 37 . 1 . 1 17 17 C N4 N 15 97.25 . . 1 . . . . . 20 C N4 . 52425 1 38 . 1 . 1 18 18 A H2 H 1 7.05 . . 1 . . . . . 21 A H2 . 52425 1 39 . 1 . 1 18 18 A N1 N 15 219.81 . . 1 . . . . . 21 A N1 . 52425 1 40 . 1 . 1 19 19 G H1 H 1 13.44 . . 1 . . . . . 22 G H1 . 52425 1 41 . 1 . 1 19 19 G N1 N 15 148.91 . . 1 . . . . . 22 G N1 . 52425 1 42 . 1 . 1 24 24 C H41 H 1 8.42 . . . . . . . . 27 C H41 . 52425 1 43 . 1 . 1 24 24 C H42 H 1 7.02 . . . . . . . . 27 C H42 . 52425 1 44 . 1 . 1 24 24 C N4 N 15 95.45 . . 1 . . . . . 27 C N4 . 52425 1 45 . 1 . 1 25 25 U H3 H 1 13.38 . . 1 . . . . . 28 U H3 . 52425 1 46 . 1 . 1 25 25 U N3 N 15 161.91 . . 1 . . . . . 28 U N3 . 52425 1 47 . 1 . 1 26 26 G H1 H 1 11.63 . . 1 . . . . . 29 G H1 . 52425 1 48 . 1 . 1 26 26 G N1 N 15 146.01 . . 1 . . . . . 29 G N1 . 52425 1 49 . 1 . 1 28 28 U H3 H 1 10.27 . . 1 . . . . . 31 U H3 . 52425 1 50 . 1 . 1 28 28 U N3 N 15 157.31 . . 1 . . . . . 31 U N3 . 52425 1 51 . 1 . 1 29 29 G H1 H 1 13.23 . . 1 . . . . . 32 G H1 . 52425 1 52 . 1 . 1 29 29 G N1 N 15 148.51 . . 1 . . . . . 32 G N1 . 52425 1 53 . 1 . 1 30 30 C H41 H 1 8.30 . . . . . . . . 33 C H41 . 52425 1 54 . 1 . 1 30 30 C H42 H 1 6.73 . . . . . . . . 33 C H42 . 52425 1 55 . 1 . 1 30 30 C N4 N 15 97.26 . . 1 . . . . . 33 C N4 . 52425 1 56 . 1 . 1 47 47 G H1 H 1 12.24 . . 1 . . . . . 50 G H1 . 52425 1 57 . 1 . 1 47 47 G N1 N 15 146.91 . . 1 . . . . . 50 G N1 . 52425 1 58 . 1 . 1 48 48 G H1 H 1 12.68 . . 1 . . . . . 51 G H1 . 52425 1 59 . 1 . 1 48 48 G N1 N 15 147.51 . . 1 . . . . . 51 G N1 . 52425 1 60 . 1 . 1 49 49 G H1 H 1 13.30 . . 1 . . . . . 52 G H1 . 52425 1 61 . 1 . 1 49 49 G N1 N 15 148.51 . . 1 . . . . . 52 G N1 . 52425 1 62 . 1 . 1 50 50 U H3 H 1 14.18 . . 1 . . . . . 53 U H3 . 52425 1 63 . 1 . 1 50 50 U N3 N 15 162.41 . . 1 . . . . . 53 U N3 . 52425 1 64 . 1 . 1 51 51 U H3 H 1 13.72 . . 1 . . . . . 54 U H3 . 52425 1 65 . 1 . 1 51 51 U N3 N 15 162.61 . . 1 . . . . . 54 U N3 . 52425 1 66 . 1 . 1 52 52 U H3 H 1 11.67 . . 1 . . . . . 55 U H3 . 52425 1 67 . 1 . 1 52 52 U N3 N 15 158.41 . . 1 . . . . . 55 U N3 . 52425 1 68 . 1 . 1 53 53 G H1 H 1 13.18 . . 1 . . . . . 56 G H1 . 52425 1 69 . 1 . 1 53 53 G N1 N 15 148.61 . . 1 . . . . . 56 G N1 . 52425 1 70 . 1 . 1 54 54 C H41 H 1 8.40 . . . . . . . . 57 C H41 . 52425 1 71 . 1 . 1 54 54 C H42 H 1 6.81 . . . . . . . . 57 C H42 . 52425 1 72 . 1 . 1 54 54 C N3 N 15 197.01 . . 1 . . . . . 57 C N3 . 52425 1 73 . 1 . 1 54 54 C N4 N 15 98.01 . . 1 . . . . . 57 C N4 . 52425 1 74 . 1 . 1 55 55 C H41 H 1 8.52 . . . . . . . . +1 C H41 . 52425 1 75 . 1 . 1 55 55 C H42 H 1 6.89 . . . . . . . . +1 C H42 . 52425 1 76 . 1 . 1 55 55 C N3 N 15 197.61 . . 1 . . . . . +1 C N3 . 52425 1 77 . 1 . 1 55 55 C N4 N 15 98.31 . . 1 . . . . . +1 C N4 . 52425 1 stop_ save_