################################### # 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 51079 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name '(m6A)UCG chemical shifts' _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 2 '2D 1H-1H NOESY' . . . 51079 1 3 '2D 1H-1H NOESY' . . . 51079 1 5 '3D 1H-13C NOESY-HMQC' . . . 51079 1 7 '2D 1H-1H NOESY' . . . 51079 1 8 '2D 1H-1H NOESY' . . . 51079 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 . . 51079 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 1 1 G H8 H 1 7.386 . . . . . . . . 1 G H8 . 51079 1 2 . 1 . 1 1 1 G C8 C 13 134.133 . . . . . . . . 1 G C8 . 51079 1 3 . 1 . 1 2 2 G H1 H 1 13.109 . . . . . . . . 2 G H1 . 51079 1 4 . 1 . 1 2 2 G H8 H 1 7.361 . . . . . . . . 2 G H8 . 51079 1 5 . 1 . 1 2 2 G C8 C 13 134.058 . . . . . . . . 2 G C8 . 51079 1 6 . 1 . 1 2 2 G N1 N 15 148.727 . . . . . . . . 2 G N1 . 51079 1 7 . 1 . 1 3 3 C H1' H 1 5.269 . . . . . . . . 3 C H1' . 51079 1 8 . 1 . 1 3 3 C H3' H 1 4.258 . . . . . . . . 3 C H3' . 51079 1 9 . 1 . 1 3 3 C H5 H 1 4.978 . . . . . . . . 3 C H5 . 51079 1 10 . 1 . 1 3 3 C H5' H 1 3.792 . . . . . . . . 3 C H5' . 51079 1 11 . 1 . 1 3 3 C H5'' H 1 4.302 . . . . . . . . 3 C H5'' . 51079 1 12 . 1 . 1 3 3 C H6 H 1 7.362 . . . . . . . . 3 C H6 . 51079 1 13 . 1 . 1 3 3 C H41 H 1 6.531 . . . . . . . . 3 C H41 . 51079 1 14 . 1 . 1 3 3 C H42 H 1 8.279 . . . . . . . . 3 C H42 . 51079 1 15 . 1 . 1 3 3 C C1' C 13 90.971 . . . . . . . . 3 C C1' . 51079 1 16 . 1 . 1 3 3 C C3' C 13 69.613 . . . . . . . . 3 C C3' . 51079 1 17 . 1 . 1 3 3 C C5 C 13 94.166 . . . . . . . . 3 C C5 . 51079 1 18 . 1 . 1 3 3 C C5' C 13 61.463 . . . . . . . . 3 C C5' . 51079 1 19 . 1 . 1 3 3 C C6 C 13 137.787 . . . . . . . . 3 C C6 . 51079 1 20 . 1 . 1 3 3 C N3 N 15 196.652 . . . . . . . . 3 C N3 . 51079 1 21 . 1 . 1 4 4 G H1 H 1 12.606 . . . . . . . . 4 G H1 . 51079 1 22 . 1 . 1 4 4 G H1' H 1 5.454 . . . . . . . . 4 G H1' . 51079 1 23 . 1 . 1 4 4 G H5' H 1 3.832 . . . . . . . . 4 G H5' . 51079 1 24 . 1 . 1 4 4 G H5'' H 1 4.263 . . . . . . . . 4 G H5'' . 51079 1 25 . 1 . 1 4 4 G H8 H 1 7.308 . . . . . . . . 4 G H8 . 51079 1 26 . 1 . 1 4 4 G C8 C 13 133.322 . . . . . . . . 4 G C8 . 51079 1 27 . 1 . 1 4 4 G N1 N 15 147.430 . . . . . . . . 4 G N1 . 51079 1 28 . 1 . 1 5 5 C H1' H 1 5.181 . . . . . . . . 5 C H1' . 51079 1 29 . 1 . 1 5 5 C H2' H 1 4.365 . . . . . . . . 5 C H2' . 51079 1 30 . 1 . 1 5 5 C H3' H 1 4.100 . . . . . . . . 5 C H3' . 51079 1 31 . 1 . 1 5 5 C H5 H 1 4.896 . . . . . . . . 5 C H5 . 51079 1 32 . 1 . 1 5 5 C H5' H 1 3.804 . . . . . . . . 5 C H5' . 51079 1 33 . 1 . 1 5 5 C H5'' H 1 4.255 . . . . . . . . 5 C H5'' . 51079 1 34 . 1 . 1 5 5 C H6 H 1 7.146 . . . . . . . . 5 C H6 . 51079 1 35 . 1 . 1 5 5 C H41 H 1 6.580 . . . . . . . . 5 C H41 . 51079 1 36 . 1 . 1 5 5 C H42 H 1 7.729 . . . . . . . . 5 C H42 . 51079 1 37 . 1 . 1 5 5 C C1' C 13 90.905 . . . . . . . . 5 C C1' . 51079 1 38 . 1 . 1 5 5 C C5 C 13 94.558 . . . . . . . . 5 C C5 . 51079 1 39 . 1 . 1 5 5 C C6 C 13 137.618 . . . . . . . . 5 C C6 . 51079 1 40 . 1 . 1 5 5 C N3 N 15 196.244 . . . . . . . . 5 C N3 . 51079 1 41 . 1 . 1 6 6 6MZ H1' H 1 5.638 . . . . . . . . 6 A H1' . 51079 1 42 . 1 . 1 6 6 6MZ H2 H 1 7.147 . . . . . . . . 6 A H2 . 51079 1 43 . 1 . 1 6 6 6MZ H2' H 1 4.035 . . . . . . . . 6 A H2' . 51079 1 44 . 1 . 1 6 6 6MZ H3' H 1 4.219 . . . . . . . . 6 A H3' . 51079 1 45 . 1 . 1 6 6 6MZ H5' H 1 3.825 . . . . . . . . 6 A H5' . 51079 1 46 . 1 . 1 6 6 6MZ H8 H 1 7.681 . . . . . . . . 6 A H8 . 51079 1 47 . 1 . 1 6 6 6MZ H9 H 1 2.671 . . . . . . . . 6 A H9 . 51079 1 48 . 1 . 1 6 6 6MZ H9C1 H 1 2.671 . . . . . . . . 6 A H9C1 . 51079 1 49 . 1 . 1 6 6 6MZ H9C2 H 1 2.671 . . . . . . . . 6 A H9C2 . 51079 1 50 . 1 . 1 6 6 6MZ C2 C 13 151.621 . . . . . . . . 6 A C2 . 51079 1 51 . 1 . 1 6 6 6MZ C8 C 13 136.958 . . . . . . . . 6 A C8 . 51079 1 52 . 1 . 1 7 7 U H1' H 1 5.461 . . . . . . . . 7 U H1' . 51079 1 53 . 1 . 1 7 7 U H2' H 1 3.923 . . . . . . . . 7 U H2' . 51079 1 54 . 1 . 1 7 7 U H3' H 1 4.138 . . . . . . . . 7 U H3' . 51079 1 55 . 1 . 1 7 7 U H4' H 1 3.996 . . . . . . . . 7 U H4' . 51079 1 56 . 1 . 1 7 7 U H5 H 1 5.099 . . . . . . . . 7 U H5 . 51079 1 57 . 1 . 1 7 7 U H5' H 1 3.926 . . . . . . . . 7 U H5' . 51079 1 58 . 1 . 1 7 7 U H5'' H 1 3.650 . . . . . . . . 7 U H5'' . 51079 1 59 . 1 . 1 7 7 U H6 H 1 7.242 . . . . . . . . 7 U H6 . 51079 1 60 . 1 . 1 7 7 U C1' C 13 86.719 . . . . . . . . 7 U C1' . 51079 1 61 . 1 . 1 7 7 U C2' C 13 72.701 . . . . . . . . 7 U C2' . 51079 1 62 . 1 . 1 7 7 U C3' C 13 75.450 . . . . . . . . 7 U C3' . 51079 1 63 . 1 . 1 7 7 U C4' C 13 82.213 . . . . . . . . 7 U C4' . 51079 1 64 . 1 . 1 7 7 U C5 C 13 102.164 . . . . . . . . 7 U C5 . 51079 1 65 . 1 . 1 7 7 U C5' C 13 64.865 . . . . . . . . 7 U C5' . 51079 1 66 . 1 . 1 7 7 U C6 C 13 140.323 . . . . . . . . 7 U C6 . 51079 1 67 . 1 . 1 8 8 C H1' H 1 5.578 . . . . . . . . 8 C H1' . 51079 1 68 . 1 . 1 8 8 C H2' H 1 3.962 . . . . . . . . 8 C H2' . 51079 1 69 . 1 . 1 8 8 C H3' H 1 4.258 . . . . . . . . 8 C H3' . 51079 1 70 . 1 . 1 8 8 C H4' H 1 3.914 . . . . . . . . 8 C H4' . 51079 1 71 . 1 . 1 8 8 C H5 H 1 5.468 . . . . . . . . 8 C H5 . 51079 1 72 . 1 . 1 8 8 C H5' H 1 3.486 . . . . . . . . 8 C H5' . 51079 1 73 . 1 . 1 8 8 C H5'' H 1 3.621 . . . . . . . . 8 C H5'' . 51079 1 74 . 1 . 1 8 8 C H6 H 1 7.263 . . . . . . . . 8 C H6 . 51079 1 75 . 1 . 1 8 8 C C1' C 13 88.256 . . . . . . . . 8 C C1' . 51079 1 76 . 1 . 1 8 8 C C2' C 13 73.814 . . . . . . . . 8 C C2' . 51079 1 77 . 1 . 1 8 8 C C3' C 13 74.924 . . . . . . . . 8 C C3' . 51079 1 78 . 1 . 1 8 8 C C4' C 13 81.801 . . . . . . . . 8 C C4' . 51079 1 79 . 1 . 1 8 8 C C5 C 13 95.828 . . . . . . . . 8 C C5 . 51079 1 80 . 1 . 1 8 8 C C5' C 13 65.069 . . . . . . . . 8 C C5' . 51079 1 81 . 1 . 1 8 8 C C6 C 13 140.191 . . . . . . . . 8 C C6 . 51079 1 82 . 1 . 1 9 9 G H1' H 1 5.703 . . . . . . . . 9 G H1' . 51079 1 83 . 1 . 1 9 9 G H2' H 1 4.702 . . . . . . . . 9 G H2' . 51079 1 84 . 1 . 1 9 9 G H3' H 1 4.659 . . . . . . . . 9 G H3' . 51079 1 85 . 1 . 1 9 9 G H4' H 1 4.361 . . . . . . . . 9 G H4' . 51079 1 86 . 1 . 1 9 9 G H5' H 1 3.982 . . . . . . . . 9 G H5' . 51079 1 87 . 1 . 1 9 9 G H5'' H 1 4.053 . . . . . . . . 9 G H5'' . 51079 1 88 . 1 . 1 9 9 G H8 H 1 7.725 . . . . . . . . 9 G H8 . 51079 1 89 . 1 . 1 9 9 G C1' C 13 87.590 . . . . . . . . 9 G C1' . 51079 1 90 . 1 . 1 9 9 G C2' C 13 72.520 . . . . . . . . 9 G C2' . 51079 1 91 . 1 . 1 9 9 G C3' C 13 74.725 . . . . . . . . 9 G C3' . 51079 1 92 . 1 . 1 9 9 G C4' C 13 82.662 . . . . . . . . 9 G C4' . 51079 1 93 . 1 . 1 9 9 G C5' C 13 65.683 . . . . . . . . 9 G C5' . 51079 1 94 . 1 . 1 9 9 G C8 C 13 138.011 . . . . . . . . 9 G C8 . 51079 1 95 . 1 . 1 10 10 G H1 H 1 12.368 . . . . . . . . 10 G H1 . 51079 1 96 . 1 . 1 10 10 G H1' H 1 5.301 . . . . . . . . 10 G H1' . 51079 1 97 . 1 . 1 10 10 G H2' H 1 4.413 . . . . . . . . 10 G H2' . 51079 1 98 . 1 . 1 10 10 G H5' H 1 4.103 . . . . . . . . 10 G H5' . 51079 1 99 . 1 . 1 10 10 G H5'' H 1 4.062 . . . . . . . . 10 G H5'' . 51079 1 100 . 1 . 1 10 10 G H8 H 1 7.786 . . . . . . . . 10 G H8 . 51079 1 101 . 1 . 1 10 10 G C1' C 13 88.816 . . . . . . . . 10 G C1' . 51079 1 102 . 1 . 1 10 10 G C5' C 13 66.095 . . . . . . . . 10 G C5' . 51079 1 103 . 1 . 1 10 10 G C8 C 13 135.331 . . . . . . . . 10 G C8 . 51079 1 104 . 1 . 1 10 10 G N1 N 15 147.420 . . . . . . . . 10 G N1 . 51079 1 105 . 1 . 1 11 11 C H1' H 1 5.305 . . . . . . . . 11 C H1' . 51079 1 106 . 1 . 1 11 11 C H5 H 1 4.996 . . . . . . . . 11 C H5 . 51079 1 107 . 1 . 1 11 11 C H6 H 1 7.412 . . . . . . . . 11 C H6 . 51079 1 108 . 1 . 1 11 11 C H41 H 1 6.392 . . . . . . . . 11 C H41 . 51079 1 109 . 1 . 1 11 11 C H42 H 1 8.268 . . . . . . . . 11 C H42 . 51079 1 110 . 1 . 1 11 11 C C1' C 13 91.150 . . . . . . . . 11 C C1' . 51079 1 111 . 1 . 1 11 11 C C5 C 13 94.815 . . . . . . . . 11 C C5 . 51079 1 112 . 1 . 1 11 11 C C6 C 13 138.866 . . . . . . . . 11 C C6 . 51079 1 113 . 1 . 1 11 11 C N3 N 15 197.510 . . . . . . . . 11 C N3 . 51079 1 114 . 1 . 1 12 12 G H1 H 1 12.728 . . . . . . . . 12 G H1 . 51079 1 115 . 1 . 1 12 12 G H1' H 1 5.481 . . . . . . . . 12 G H1' . 51079 1 116 . 1 . 1 12 12 G H8 H 1 7.357 . . . . . . . . 12 G H8 . 51079 1 117 . 1 . 1 12 12 G C8 C 13 133.368 . . . . . . . . 12 G C8 . 51079 1 118 . 1 . 1 12 12 G N1 N 15 147.651 . . . . . . . . 12 G N1 . 51079 1 119 . 1 . 1 13 13 C H1' H 1 5.260 . . . . . . . . 13 C H1' . 51079 1 120 . 1 . 1 13 13 C H3' H 1 4.185 . . . . . . . . 13 C H3' . 51079 1 121 . 1 . 1 13 13 C H5 H 1 4.984 . . . . . . . . 13 C H5 . 51079 1 122 . 1 . 1 13 13 C H5' H 1 3.851 . . . . . . . . 13 C H5' . 51079 1 123 . 1 . 1 13 13 C H5'' H 1 4.312 . . . . . . . . 13 C H5'' . 51079 1 124 . 1 . 1 13 13 C H6 H 1 7.445 . . . . . . . . 13 C H6 . 51079 1 125 . 1 . 1 13 13 C H41 H 1 8.298 . . . . . . . . 13 C H41 . 51079 1 126 . 1 . 1 13 13 C H42 H 1 6.689 . . . . . . . . 13 C H42 . 51079 1 127 . 1 . 1 13 13 C C1' C 13 91.334 . . . . . . . . 13 C C1' . 51079 1 128 . 1 . 1 13 13 C C3' C 13 69.192 . . . . . . . . 13 C C3' . 51079 1 129 . 1 . 1 13 13 C C5 C 13 94.656 . . . . . . . . 13 C C5 . 51079 1 130 . 1 . 1 13 13 C C5' C 13 61.725 . . . . . . . . 13 C C5' . 51079 1 131 . 1 . 1 13 13 C C6 C 13 138.374 . . . . . . . . 13 C C6 . 51079 1 132 . 1 . 1 13 13 C N3 N 15 197.625 . . . . . . . . 13 C N3 . 51079 1 133 . 1 . 1 14 14 C H1' H 1 5.443 . . . . . . . . 14 C H1' . 51079 1 134 . 1 . 1 14 14 C H2' H 1 3.747 . . . . . . . . 14 C H2' . 51079 1 135 . 1 . 1 14 14 C H4' H 1 3.905 . . . . . . . . 14 C H4' . 51079 1 136 . 1 . 1 14 14 C H5 H 1 5.290 . . . . . . . . 14 C H5 . 51079 1 137 . 1 . 1 14 14 C H6 H 1 7.415 . . . . . . . . 14 C H6 . 51079 1 138 . 1 . 1 14 14 C H41 H 1 8.105 . . . . . . . . 14 C H41 . 51079 1 139 . 1 . 1 14 14 C H42 H 1 6.778 . . . . . . . . 14 C H42 . 51079 1 140 . 1 . 1 14 14 C C2' C 13 74.752 . . . . . . . . 14 C C2' . 51079 1 141 . 1 . 1 14 14 C C3' C 13 66.714 . . . . . . . . 14 C C3' . 51079 1 142 . 1 . 1 14 14 C C4' C 13 80.473 . . . . . . . . 14 C C4' . 51079 1 143 . 1 . 1 14 14 C C5 C 13 95.347 . . . . . . . . 14 C C5 . 51079 1 144 . 1 . 1 14 14 C C6 C 13 138.522 . . . . . . . . 14 C C6 . 51079 1 stop_ save_