################################### # 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 51697 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name pre-miR-31_TopA _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 '1D 1H' . . . 51697 1 2 '2D 1H-1H TOCSY' . . . 51697 1 3 '2D 1H-13C HMQC' . . . 51697 1 4 '2D 1H-1H NOESY' . . . 51697 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 . . 51697 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 H1' H 1 5.8615 0.0131 . 1 . . . . . 20 G H1' . 51697 1 2 . 1 . 1 1 1 G H2' H 1 4.9866 0.0131 . 1 . . . . . 20 G H2' . 51697 1 3 . 1 . 1 1 1 G H3' H 1 4.8161 0.0131 . 1 . . . . . 20 G H3' . 51697 1 4 . 1 . 1 1 1 G H8 H 1 8.2206 0.0188 . 1 . . . . . 20 G H8 . 51697 1 5 . 1 . 1 1 1 G C8 C 13 139.2131 0.6262 . 1 . . . . . 20 G C8 . 51697 1 6 . 1 . 1 2 2 G H1' H 1 5.9547 0.0131 . 1 . . . . . 21 G H1' . 51697 1 7 . 1 . 1 2 2 G H2' H 1 4.6308 0.0131 . 1 . . . . . 21 G H2' . 51697 1 8 . 1 . 1 2 2 G H3' H 1 4.5973 0.0131 . 1 . . . . . 21 G H3' . 51697 1 9 . 1 . 1 2 2 G H8 H 1 7.6904 0.0088 . 1 . . . . . 21 G H8 . 51697 1 10 . 1 . 1 2 2 G C8 C 13 136.4779 0.7216 . 1 . . . . . 21 G C8 . 51697 1 11 . 1 . 1 3 3 C H1' H 1 5.5725 0.0131 . 1 . . . . . 22 C H1' . 51697 1 12 . 1 . 1 3 3 C H2' H 1 4.6356 0.0131 . 1 . . . . . 22 C H2' . 51697 1 13 . 1 . 1 3 3 C H3' H 1 4.5631 0.0131 . 1 . . . . . 22 C H3' . 51697 1 14 . 1 . 1 3 3 C H5 H 1 5.3634 0.0210 . 1 . . . . . 22 C H5 . 51697 1 15 . 1 . 1 3 3 C H6 H 1 7.7293 0.0140 . 1 . . . . . 22 C H6 . 51697 1 16 . 1 . 1 3 3 C C6 C 13 141.0716 0.3316 . 1 . . . . . 22 C C6 . 51697 1 17 . 1 . 1 4 4 A H1' H 1 6.0038 0.0131 . 1 . . . . . 23 A H1' . 51697 1 18 . 1 . 1 4 4 A H2 H 1 7.2987 0.0128 . 1 . . . . . 23 A H2 . 51697 1 19 . 1 . 1 4 4 A H2' H 1 4.2123 0.0131 . 1 . . . . . 23 A H2' . 51697 1 20 . 1 . 1 4 4 A H3' H 1 4.6817 0.0131 . 1 . . . . . 23 A H3' . 51697 1 21 . 1 . 1 4 4 A H8 H 1 8.0745 0.0088 . 1 . . . . . 23 A H8 . 51697 1 22 . 1 . 1 4 4 A C2 C 13 152.9794 0.6189 . 1 . . . . . 23 A C2 . 51697 1 23 . 1 . 1 4 4 A C8 C 13 139.4680 0.6771 . 1 . . . . . 23 A C8 . 51697 1 24 . 1 . 1 5 5 U H1' H 1 5.4798 0.0131 . 1 . . . . . 24 U H1' . 51697 1 25 . 1 . 1 5 5 U H2' H 1 4.4581 0.0131 . 1 . . . . . 24 U H2' . 51697 1 26 . 1 . 1 5 5 U H3' H 1 4.5629 0.0131 . 1 . . . . . 24 U H3' . 51697 1 27 . 1 . 1 5 5 U H5 H 1 5.1526 0.0210 . 1 . . . . . 24 U H5 . 51697 1 28 . 1 . 1 5 5 U H6 H 1 7.6645 0.0140 . 1 . . . . . 24 U H6 . 51697 1 29 . 1 . 1 5 5 U C6 C 13 140.9827 0.6728 . 1 . . . . . 24 U C6 . 51697 1 30 . 1 . 1 6 6 A H1' H 1 6.0169 0.0131 . 1 . . . . . 25 A H1' . 51697 1 31 . 1 . 1 6 6 A H2 H 1 6.8039 0.0166 . 1 . . . . . 25 A H2 . 51697 1 32 . 1 . 1 6 6 A H2' H 1 4.6326 0.0131 . 1 . . . . . 25 A H2' . 51697 1 33 . 1 . 1 6 6 A H3' H 1 4.7848 0.0131 . 1 . . . . . 25 A H3' . 51697 1 34 . 1 . 1 6 6 A H8 H 1 8.1292 0.0088 . 1 . . . . . 25 A H8 . 51697 1 35 . 1 . 1 6 6 A C2 C 13 152.6254 0.6177 . 1 . . . . . 25 A C2 . 51697 1 36 . 1 . 1 6 6 A C8 C 13 139.4869 0.5905 . 1 . . . . . 25 A C8 . 51697 1 37 . 1 . 1 7 7 G H1' H 1 5.6672 0.0131 . 1 . . . . . 26 G H1' . 51697 1 38 . 1 . 1 7 7 G H2' H 1 4.4667 0.0131 . 1 . . . . . 26 G H2' . 51697 1 39 . 1 . 1 7 7 G H3' H 1 4.1436 0.0131 . 1 . . . . . 26 G H3' . 51697 1 40 . 1 . 1 7 7 G H8 H 1 7.3282 0.0088 . 1 . . . . . 26 G H8 . 51697 1 41 . 1 . 1 7 7 G C8 C 13 135.5045 0.6281 . 1 . . . . . 26 G C8 . 51697 1 42 . 1 . 1 8 8 C H1' H 1 5.5220 0.0131 . 1 . . . . . 27 C H1' . 51697 1 43 . 1 . 1 8 8 C H2' H 1 4.5189 0.0221 . 1 . . . . . 27 C H2' . 51697 1 44 . 1 . 1 8 8 C H3' H 1 4.2725 0.0248 . 1 . . . . . 27 C H3' . 51697 1 45 . 1 . 1 8 8 C H5 H 1 5.1749 0.0210 . 1 . . . . . 27 C H5 . 51697 1 46 . 1 . 1 8 8 C H6 H 1 7.4257 0.0140 . 1 . . . . . 27 C H6 . 51697 1 47 . 1 . 1 8 8 C C6 C 13 140.0991 0.6557 . 1 . . . . . 27 C C6 . 51697 1 48 . 1 . 1 9 9 U H1' H 1 5.1775 0.0186 . 1 . . . . . 101 U H1' . 51697 1 49 . 1 . 1 9 9 U H5 H 1 5.7529 0.0194 . 1 . . . . . 101 U H5 . 51697 1 50 . 1 . 1 9 9 U H6 H 1 7.8030 0.0156 . 1 . . . . . 101 U H6 . 51697 1 51 . 1 . 1 9 9 U C6 C 13 140.4938 0.6916 . 1 . . . . . 101 U C6 . 51697 1 52 . 1 . 1 10 10 A H1' H 1 6.1856 0.0246 . 1 . . . . . 102 A H1' . 51697 1 53 . 1 . 1 10 10 A H2 H 1 8.3268 0.0088 . 1 . . . . . 102 A H2 . 51697 1 54 . 1 . 1 10 10 A H2' H 1 4.1848 0.0131 . 1 . . . . . 102 A H2' . 51697 1 55 . 1 . 1 10 10 A H3' H 1 4.6119 0.0131 . 1 . . . . . 102 A H3' . 51697 1 56 . 1 . 1 10 10 A H8 H 1 8.8166 0.0125 . 1 . . . . . 102 A H8 . 51697 1 57 . 1 . 1 10 10 A C2 C 13 155.8188 0.5988 . 1 . . . . . 102 A C2 . 51697 1 58 . 1 . 1 10 10 A C8 C 13 142.9234 0.6207 . 1 . . . . . 102 A C8 . 51697 1 59 . 1 . 1 11 11 C H1' H 1 6.0150 0.0173 . 1 . . . . . 103 C H1' . 51697 1 60 . 1 . 1 11 11 C H5 H 1 6.2120 0.0196 . 1 . . . . . 103 C H5 . 51697 1 61 . 1 . 1 11 11 C H6 H 1 7.7599 0.0159 . 1 . . . . . 103 C H6 . 51697 1 62 . 1 . 1 11 11 C C6 C 13 142.7211 0.6830 . 1 . . . . . 103 C C6 . 51697 1 63 . 1 . 1 12 12 G H1' H 1 5.9971 0.0190 . 1 . . . . . 104 G H1' . 51697 1 64 . 1 . 1 12 12 G H2' H 1 4.8620 0.0196 . 1 . . . . . 104 G H2' . 51697 1 65 . 1 . 1 12 12 G H3' H 1 5.6632 0.0227 . 1 . . . . . 104 G H3' . 51697 1 66 . 1 . 1 12 12 G H8 H 1 7.8653 0.0133 . 1 . . . . . 104 G H8 . 51697 1 67 . 1 . 1 12 12 G C8 C 13 142.7513 0.6689 . 1 . . . . . 104 G C8 . 51697 1 68 . 1 . 1 13 13 G H1' H 1 4.4512 0.0131 . 1 . . . . . 45 G H1' . 51697 1 69 . 1 . 1 13 13 G H2' H 1 4.5600 0.0131 . 1 . . . . . 45 G H2' . 51697 1 70 . 1 . 1 13 13 G H3' H 1 4.3186 0.0131 . 1 . . . . . 45 G H3' . 51697 1 71 . 1 . 1 13 13 G H8 H 1 8.3425 0.0088 . 1 . . . . . 45 G H8 . 51697 1 72 . 1 . 1 13 13 G C8 C 13 138.6954 0.6127 . 1 . . . . . 45 G C8 . 51697 1 73 . 1 . 1 14 14 C H1' H 1 5.6099 0.0131 . 1 . . . . . 46 C H1' . 51697 1 74 . 1 . 1 14 14 C H2' H 1 4.5035 0.0131 . 1 . . . . . 46 C H2' . 51697 1 75 . 1 . 1 14 14 C H3' H 1 4.1680 0.0131 . 1 . . . . . 46 C H3' . 51697 1 76 . 1 . 1 14 14 C H5 H 1 5.3358 0.0210 . 1 . . . . . 46 C H5 . 51697 1 77 . 1 . 1 14 14 C H6 H 1 7.7450 0.0140 . 1 . . . . . 46 C H6 . 51697 1 78 . 1 . 1 14 14 C C6 C 13 141.1675 0.3097 . 1 . . . . . 46 C C6 . 51697 1 79 . 1 . 1 15 15 U H1' H 1 5.5773 0.0131 . 1 . . . . . 47 U H1' . 51697 1 80 . 1 . 1 15 15 U H2' H 1 4.6542 0.0131 . 1 . . . . . 47 U H2' . 51697 1 81 . 1 . 1 15 15 U H3' H 1 4.6751 0.0131 . 1 . . . . . 47 U H3' . 51697 1 82 . 1 . 1 15 15 U H5 H 1 5.5821 0.0210 . 1 . . . . . 47 U H5 . 51697 1 83 . 1 . 1 15 15 U H6 H 1 7.9377 0.0166 . 1 . . . . . 47 U H6 . 51697 1 84 . 1 . 1 15 15 U C6 C 13 141.6665 0.7343 . 1 . . . . . 47 U C6 . 51697 1 85 . 1 . 1 16 16 A H1' H 1 6.0311 0.0131 . 1 . . . . . 48 A H1' . 51697 1 86 . 1 . 1 16 16 A H2 H 1 7.0551 0.0138 . 1 . . . . . 48 A H2 . 51697 1 87 . 1 . 1 16 16 A H2' H 1 4.1509 0.0131 . 1 . . . . . 48 A H2' . 51697 1 88 . 1 . 1 16 16 A H3' H 1 4.7544 0.0131 . 1 . . . . . 48 A H3' . 51697 1 89 . 1 . 1 16 16 A H8 H 1 8.2460 0.0091 . 1 . . . . . 48 A H8 . 51697 1 90 . 1 . 1 16 16 A C2 C 13 153.1510 0.6085 . 1 . . . . . 48 A C2 . 51697 1 91 . 1 . 1 16 16 A C8 C 13 139.4441 0.6894 . 1 . . . . . 48 A C8 . 51697 1 92 . 1 . 1 17 17 U H1' H 1 5.4726 0.0088 . 1 . . . . . 49 U H1' . 51697 1 93 . 1 . 1 17 17 U H2' H 1 4.4752 0.0131 . 1 . . . . . 49 U H2' . 51697 1 94 . 1 . 1 17 17 U H3' H 1 4.4402 0.0131 . 1 . . . . . 49 U H3' . 51697 1 95 . 1 . 1 17 17 U H5 H 1 5.0863 0.0210 . 1 . . . . . 49 U H5 . 51697 1 96 . 1 . 1 17 17 U H6 H 1 7.6618 0.0140 . 1 . . . . . 49 U H6 . 51697 1 97 . 1 . 1 17 17 U C6 C 13 140.9587 0.6728 . 1 . . . . . 49 U C6 . 51697 1 98 . 1 . 1 18 18 G H1' H 1 5.8178 0.0131 . 1 . . . . . 50 G H1' . 51697 1 99 . 1 . 1 18 18 G H2' H 1 4.5139 0.0131 . 1 . . . . . 50 G H2' . 51697 1 100 . 1 . 1 18 18 G H3' H 1 4.5595 0.0131 . 1 . . . . . 50 G H3' . 51697 1 101 . 1 . 1 18 18 G H8 H 1 7.7171 0.0088 . 1 . . . . . 50 G H8 . 51697 1 102 . 1 . 1 18 18 G C8 C 13 136.0917 0.7714 . 1 . . . . . 50 G C8 . 51697 1 103 . 1 . 1 19 19 C H1' H 1 5.8945 0.0131 . 1 . . . . . 51 C H1' . 51697 1 104 . 1 . 1 19 19 C H2' H 1 4.2685 0.0131 . 1 . . . . . 51 C H2' . 51697 1 105 . 1 . 1 19 19 C H3' H 1 4.2942 0.0131 . 1 . . . . . 51 C H3' . 51697 1 106 . 1 . 1 19 19 C H5 H 1 5.2441 0.0210 . 1 . . . . . 51 C H5 . 51697 1 107 . 1 . 1 19 19 C H6 H 1 7.7069 0.0140 . 1 . . . . . 51 C H6 . 51697 1 108 . 1 . 1 19 19 C C6 C 13 141.2305 0.3231 . 1 . . . . . 51 C C6 . 51697 1 109 . 1 . 1 20 20 C H1' H 1 5.6416 0.0131 . 1 . . . . . 52 C H1' . 51697 1 110 . 1 . 1 20 20 C H2' H 1 4.2273 0.0131 . 1 . . . . . 52 C H2' . 51697 1 111 . 1 . 1 20 20 C H3' H 1 4.1539 0.0131 . 1 . . . . . 52 C H3' . 51697 1 112 . 1 . 1 20 20 C H5 H 1 5.5426 0.0210 . 1 . . . . . 52 C H5 . 51697 1 113 . 1 . 1 20 20 C H6 H 1 7.7154 0.0140 . 1 . . . . . 52 C H6 . 51697 1 stop_ save_