################################### # 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 50931 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name RNA8 _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-13C HMQC' . . . 50931 1 2 '2D 1H-1H TOCSY' . . . 50931 1 3 '2D 1H-1H NOESY' . . . 50931 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 . . 50931 1 2 $software_2 . . 50931 1 3 $software_3 . . 50931 1 4 $software_4 . . 50931 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 13.2835 0.0000 . 1 . . . . . 1 G H1 . 50931 1 2 . 1 . 1 1 1 G H1' H 1 5.8103 0.0000 . 1 . . . . . 1 G H1' . 50931 1 3 . 1 . 1 1 1 G H2' H 1 4.9326 0.0000 . 1 . . . . . 1 G H2' . 50931 1 4 . 1 . 1 1 1 G H3' H 1 4.7040 0.0000 . 1 . . . . . 1 G H3' . 50931 1 5 . 1 . 1 1 1 G H8 H 1 8.1289 0.0000 . 1 . . . . . 1 G H8 . 50931 1 6 . 1 . 1 1 1 G C8 C 13 139.2035 0.0000 . 1 . . . . . 1 G C8 . 50931 1 7 . 1 . 1 2 2 G H1 H 1 13.2840 0.0000 . 1 . . . . . 2 G H1 . 50931 1 8 . 1 . 1 2 2 G H1' H 1 5.8972 0.0000 . 1 . . . . . 2 G H1' . 50931 1 9 . 1 . 1 2 2 G H2' H 1 4.5351 0.0000 . 1 . . . . . 2 G H2' . 50931 1 10 . 1 . 1 2 2 G H3' H 1 4.5693 0.0000 . 1 . . . . . 2 G H3' . 50931 1 11 . 1 . 1 2 2 G H8 H 1 7.6139 0.0000 . 1 . . . . . 2 G H8 . 50931 1 12 . 1 . 1 2 2 G C8 C 13 137.0206 0.0000 . 1 . . . . . 2 G C8 . 50931 1 13 . 1 . 1 3 3 C H1' H 1 5.5084 0.0000 . 1 . . . . . 3 C H1' . 50931 1 14 . 1 . 1 3 3 C H2' H 1 4.5679 0.0000 . 1 . . . . . 3 C H2' . 50931 1 15 . 1 . 1 3 3 C H3' H 1 4.4909 0.0000 . 1 . . . . . 3 C H3' . 50931 1 16 . 1 . 1 3 3 C H5 H 1 5.2628 0.0000 . 1 . . . . . 3 C H5 . 50931 1 17 . 1 . 1 3 3 C H6 H 1 7.6681 0.0000 . 1 . . . . . 3 C H6 . 50931 1 18 . 1 . 1 3 3 C H41 H 1 8.4378 0.0000 . 2 . . . . . 3 C H41 . 50931 1 19 . 1 . 1 3 3 C H42 H 1 6.8186 0.0000 . 2 . . . . . 3 C H42 . 50931 1 20 . 1 . 1 3 3 C C6 C 13 141.3625 0.0000 . 1 . . . . . 3 C C6 . 50931 1 21 . 1 . 1 4 4 A H1' H 1 5.8933 0.0000 . 1 . . . . . 4 A H1' . 50931 1 22 . 1 . 1 4 4 A H2 H 1 6.7045 0.0000 . 1 . . . . . 4 A H2 . 50931 1 23 . 1 . 1 4 4 A H2' H 1 4.6329 0.0000 . 1 . . . . . 4 A H2' . 50931 1 24 . 1 . 1 4 4 A H8 H 1 7.9718 0.0000 . 1 . . . . . 4 A H8 . 50931 1 25 . 1 . 1 4 4 A H61 H 1 8.4330 0.0000 . 2 . . . . . 4 A H61 . 50931 1 26 . 1 . 1 4 4 A C2 C 13 152.0712 0.0000 . 1 . . . . . 4 A C2 . 50931 1 27 . 1 . 1 4 4 A C8 C 13 139.7375 0.0000 . 1 . . . . . 4 A C8 . 50931 1 28 . 1 . 1 5 5 A H1' H 1 5.8853 0.0000 . 1 . . . . . 5 A H1' . 50931 1 29 . 1 . 1 5 5 A H2 H 1 7.7282 0.0000 . 1 . . . . . 5 A H2 . 50931 1 30 . 1 . 1 5 5 A H2' H 1 4.3937 0.0000 . 1 . . . . . 5 A H2' . 50931 1 31 . 1 . 1 5 5 A H3' H 1 4.5335 0.0000 . 1 . . . . . 5 A H3' . 50931 1 32 . 1 . 1 5 5 A H8 H 1 7.8191 0.0000 . 1 . . . . . 5 A H8 . 50931 1 33 . 1 . 1 5 5 A C2 C 13 153.7930 0.0000 . 1 . . . . . 5 A C2 . 50931 1 34 . 1 . 1 5 5 A C8 C 13 139.5225 0.0000 . 1 . . . . . 5 A C8 . 50931 1 35 . 1 . 1 6 6 U H1' H 1 5.4968 0.0000 . 1 . . . . . 6 U H1' . 50931 1 36 . 1 . 1 6 6 U H2' H 1 4.3775 0.0000 . 1 . . . . . 6 U H2' . 50931 1 37 . 1 . 1 6 6 U H3 H 1 14.0205 0.0000 . 1 . . . . . 6 U H3 . 50931 1 38 . 1 . 1 6 6 U H3' H 1 4.4865 0.0000 . 1 . . . . . 6 U H3' . 50931 1 39 . 1 . 1 6 6 U H5 H 1 4.9801 0.0000 . 1 . . . . . 6 U H5 . 50931 1 40 . 1 . 1 6 6 U H6 H 1 7.6337 0.0000 . 1 . . . . . 6 U H6 . 50931 1 41 . 1 . 1 6 6 U C6 C 13 141.6358 0.0000 . 1 . . . . . 6 U C6 . 50931 1 42 . 1 . 1 7 7 C H1' H 1 5.5739 0.0000 . 1 . . . . . 7 C H1' . 50931 1 43 . 1 . 1 7 7 C H2' H 1 4.3881 0.0000 . 1 . . . . . 7 C H2' . 50931 1 44 . 1 . 1 7 7 C H3' H 1 4.4949 0.0000 . 1 . . . . . 7 C H3' . 50931 1 45 . 1 . 1 7 7 C H5 H 1 5.5644 0.0000 . 1 . . . . . 7 C H5 . 50931 1 46 . 1 . 1 7 7 C H6 H 1 7.8111 0.0000 . 1 . . . . . 7 C H6 . 50931 1 47 . 1 . 1 7 7 C H41 H 1 8.3667 0.0000 . 2 . . . . . 7 C H41 . 50931 1 48 . 1 . 1 7 7 C H42 H 1 6.8582 0.0000 . 2 . . . . . 7 C H42 . 50931 1 49 . 1 . 1 7 7 C C6 C 13 141.7036 0.0000 . 1 . . . . . 7 C C6 . 50931 1 50 . 1 . 1 8 8 C H1' H 1 5.4531 0.0000 . 1 . . . . . 8 C H1' . 50931 1 51 . 1 . 1 8 8 C H2' H 1 4.4758 0.0000 . 1 . . . . . 8 C H2' . 50931 1 52 . 1 . 1 8 8 C H3' H 1 4.3035 0.0000 . 1 . . . . . 8 C H3' . 50931 1 53 . 1 . 1 8 8 C H5 H 1 5.4505 0.0000 . 1 . . . . . 8 C H5 . 50931 1 54 . 1 . 1 8 8 C H6 H 1 7.7492 0.0000 . 1 . . . . . 8 C H6 . 50931 1 55 . 1 . 1 8 8 C H41 H 1 8.3406 0.0000 . 2 . . . . . 8 C H41 . 50931 1 56 . 1 . 1 8 8 C H42 H 1 6.7902 0.0000 . 2 . . . . . 8 C H42 . 50931 1 57 . 1 . 1 8 8 C C6 C 13 141.6192 0.0000 . 1 . . . . . 8 C C6 . 50931 1 58 . 1 . 1 9 9 U H1' H 1 5.5965 0.0000 . 1 . . . . . 9 U H1' . 50931 1 59 . 1 . 1 9 9 U H3 H 1 13.4254 0.0000 . 1 . . . . . 9 U H3 . 50931 1 60 . 1 . 1 9 9 U H3' H 1 4.5500 0.0000 . 1 . . . . . 9 U H3' . 50931 1 61 . 1 . 1 9 9 U H5 H 1 5.3545 0.0000 . 1 . . . . . 9 U H5 . 50931 1 62 . 1 . 1 9 9 U H6 H 1 7.7248 0.0000 . 1 . . . . . 9 U H6 . 50931 1 63 . 1 . 1 9 9 U C6 C 13 141.2886 0.0000 . 1 . . . . . 9 U C6 . 50931 1 64 . 1 . 1 10 10 G H1' H 1 5.6422 0.0000 . 1 . . . . . 10 G H1' . 50931 1 65 . 1 . 1 10 10 G H2' H 1 4.3957 0.0000 . 1 . . . . . 10 G H2' . 50931 1 66 . 1 . 1 10 10 G H8 H 1 7.5296 0.0000 . 1 . . . . . 10 G H8 . 50931 1 67 . 1 . 1 10 10 G C8 C 13 136.8111 0.0000 . 1 . . . . . 10 G C8 . 50931 1 68 . 1 . 1 11 11 A H1' H 1 5.6917 0.0000 . 1 . . . . . 11 A H1' . 50931 1 69 . 1 . 1 11 11 A H2 H 1 7.9126 0.0000 . 1 . . . . . 11 A H2 . 50931 1 70 . 1 . 1 11 11 A H2' H 1 4.6702 0.0000 . 1 . . . . . 11 A H2' . 50931 1 71 . 1 . 1 11 11 A H3' H 1 4.4475 0.0000 . 1 . . . . . 11 A H3' . 50931 1 72 . 1 . 1 11 11 A H8 H 1 8.2247 0.0000 . 1 . . . . . 11 A H8 . 50931 1 73 . 1 . 1 11 11 A C2 C 13 154.5493 0.0000 . 1 . . . . . 11 A C2 . 50931 1 74 . 1 . 1 11 11 A C8 C 13 141.9913 0.0000 . 1 . . . . . 11 A C8 . 50931 1 75 . 1 . 1 12 12 G H1' H 1 5.1638 0.0000 . 1 . . . . . 12 G H1' . 50931 1 76 . 1 . 1 12 12 G H2' H 1 4.2387 0.0000 . 1 . . . . . 12 G H2' . 50931 1 77 . 1 . 1 12 12 G H3' H 1 4.4545 0.0000 . 1 . . . . . 12 G H3' . 50931 1 78 . 1 . 1 12 12 G H8 H 1 7.5073 0.0000 . 1 . . . . . 12 G H8 . 50931 1 79 . 1 . 1 12 12 G C8 C 13 137.8409 0.0000 . 1 . . . . . 12 G C8 . 50931 1 80 . 1 . 1 13 13 A H1' H 1 6.0662 0.0000 . 1 . . . . . 13 A H1' . 50931 1 81 . 1 . 1 13 13 A H2 H 1 8.1730 0.0000 . 1 . . . . . 13 A H2 . 50931 1 82 . 1 . 1 13 13 A H2' H 1 4.5855 0.0000 . 1 . . . . . 13 A H2' . 50931 1 83 . 1 . 1 13 13 A H3' H 1 4.9567 0.0000 . 1 . . . . . 13 A H3' . 50931 1 84 . 1 . 1 13 13 A H8 H 1 8.0604 0.0000 . 1 . . . . . 13 A H8 . 50931 1 85 . 1 . 1 13 13 A C2 C 13 155.5148 0.0000 . 1 . . . . . 13 A C2 . 50931 1 86 . 1 . 1 13 13 A C8 C 13 140.7060 0.0000 . 1 . . . . . 13 A C8 . 50931 1 87 . 1 . 1 14 14 A H1' H 1 4.5077 0.0000 . 1 . . . . . 14 A H1' . 50931 1 88 . 1 . 1 14 14 A H2 H 1 7.3940 0.0000 . 1 . . . . . 14 A H2 . 50931 1 89 . 1 . 1 14 14 A H2' H 1 4.5272 0.0000 . 1 . . . . . 14 A H2' . 50931 1 90 . 1 . 1 14 14 A H8 H 1 8.2734 0.0000 . 1 . . . . . 14 A H8 . 50931 1 91 . 1 . 1 14 14 A C2 C 13 153.2298 0.0000 . 1 . . . . . 14 A C2 . 50931 1 92 . 1 . 1 14 14 A C8 C 13 140.7427 0.0000 . 1 . . . . . 14 A C8 . 50931 1 93 . 1 . 1 15 15 G H1 H 1 12.6613 0.0000 . 1 . . . . . 15 G H1 . 50931 1 94 . 1 . 1 15 15 G H1' H 1 5.6997 0.0000 . 1 . . . . . 15 G H1' . 50931 1 95 . 1 . 1 15 15 G H2' H 1 4.6194 0.0000 . 1 . . . . . 15 G H2' . 50931 1 96 . 1 . 1 15 15 G H3' H 1 4.3941 0.0000 . 1 . . . . . 15 G H3' . 50931 1 97 . 1 . 1 15 15 G H8 H 1 7.1959 0.0000 . 1 . . . . . 15 G H8 . 50931 1 98 . 1 . 1 15 15 G C8 C 13 136.1579 0.0000 . 1 . . . . . 15 G C8 . 50931 1 99 . 1 . 1 16 16 G H1 H 1 12.3640 0.0000 . 1 . . . . . 16 G H1 . 50931 1 100 . 1 . 1 16 16 G H1' H 1 5.7016 0.0000 . 1 . . . . . 16 G H1' . 50931 1 101 . 1 . 1 16 16 G H2' H 1 4.6167 0.0000 . 1 . . . . . 16 G H2' . 50931 1 102 . 1 . 1 16 16 G H3' H 1 4.4692 0.0000 . 1 . . . . . 16 G H3' . 50931 1 103 . 1 . 1 16 16 G H8 H 1 7.1089 0.0000 . 1 . . . . . 16 G H8 . 50931 1 104 . 1 . 1 16 16 G C8 C 13 136.1579 0.0000 . 1 . . . . . 16 G C8 . 50931 1 105 . 1 . 1 17 17 A H1' H 1 5.9600 0.0000 . 1 . . . . . 17 A H1' . 50931 1 106 . 1 . 1 17 17 A H2 H 1 7.7556 0.0000 . 1 . . . . . 17 A H2 . 50931 1 107 . 1 . 1 17 17 A H2' H 1 4.5146 0.0000 . 1 . . . . . 17 A H2' . 50931 1 108 . 1 . 1 17 17 A H3' H 1 4.5720 0.0000 . 1 . . . . . 17 A H3' . 50931 1 109 . 1 . 1 17 17 A H8 H 1 7.6834 0.0000 . 1 . . . . . 17 A H8 . 50931 1 110 . 1 . 1 17 17 A C2 C 13 153.8413 0.0000 . 1 . . . . . 17 A C2 . 50931 1 111 . 1 . 1 17 17 A C8 C 13 139.5098 0.0000 . 1 . . . . . 17 A C8 . 50931 1 112 . 1 . 1 18 18 U H1' H 1 5.4750 0.0000 . 1 . . . . . 18 U H1' . 50931 1 113 . 1 . 1 18 18 U H2' H 1 4.3253 0.0000 . 1 . . . . . 18 U H2' . 50931 1 114 . 1 . 1 18 18 U H3 H 1 14.1095 0.0000 . 1 . . . . . 18 U H3 . 50931 1 115 . 1 . 1 18 18 U H3' H 1 4.3813 0.0000 . 1 . . . . . 18 U H3' . 50931 1 116 . 1 . 1 18 18 U H5 H 1 5.0330 0.0000 . 1 . . . . . 18 U H5 . 50931 1 117 . 1 . 1 18 18 U H6 H 1 7.5352 0.0000 . 1 . . . . . 18 U H6 . 50931 1 118 . 1 . 1 18 18 U C6 C 13 141.6454 0.0000 . 1 . . . . . 18 U C6 . 50931 1 119 . 1 . 1 19 19 U H1' H 1 5.6408 0.0000 . 1 . . . . . 19 U H1' . 50931 1 120 . 1 . 1 19 19 U H2' H 1 4.5964 0.0000 . 1 . . . . . 19 U H2' . 50931 1 121 . 1 . 1 19 19 U H3 H 1 13.1723 0.0000 . 1 . . . . . 19 U H3 . 50931 1 122 . 1 . 1 19 19 U H3' H 1 4.5806 0.0000 . 1 . . . . . 19 U H3' . 50931 1 123 . 1 . 1 19 19 U H5 H 1 5.5186 0.0000 . 1 . . . . . 19 U H5 . 50931 1 124 . 1 . 1 19 19 U H6 H 1 7.8974 0.0000 . 1 . . . . . 19 U H6 . 50931 1 125 . 1 . 1 19 19 U C6 C 13 142.2991 0.0000 . 1 . . . . . 19 U C6 . 50931 1 126 . 1 . 1 20 20 G H1 H 1 12.4740 0.0000 . 1 . . . . . 20 G H1 . 50931 1 127 . 1 . 1 20 20 G H1' H 1 5.7707 0.0000 . 1 . . . . . 20 G H1' . 50931 1 128 . 1 . 1 20 20 G H2' H 1 4.4788 0.0000 . 1 . . . . . 20 G H2' . 50931 1 129 . 1 . 1 20 20 G H3' H 1 4.5691 0.0000 . 1 . . . . . 20 G H3' . 50931 1 130 . 1 . 1 20 20 G H8 H 1 7.7587 0.0000 . 1 . . . . . 20 G H8 . 50931 1 131 . 1 . 1 20 20 G C8 C 13 136.4279 0.0000 . 1 . . . . . 20 G C8 . 50931 1 132 . 1 . 1 21 21 C H1' H 1 5.4928 0.0000 . 1 . . . . . 21 C H1' . 50931 1 133 . 1 . 1 21 21 C H2' H 1 4.2108 0.0000 . 1 . . . . . 21 C H2' . 50931 1 134 . 1 . 1 21 21 C H3' H 1 4.3828 0.0000 . 1 . . . . . 21 C H3' . 50931 1 135 . 1 . 1 21 21 C H5 H 1 5.1988 0.0000 . 1 . . . . . 21 C H5 . 50931 1 136 . 1 . 1 21 21 C H6 H 1 7.6565 0.0000 . 1 . . . . . 21 C H6 . 50931 1 137 . 1 . 1 21 21 C H41 H 1 8.4992 0.0000 . 2 . . . . . 21 C H41 . 50931 1 138 . 1 . 1 21 21 C H42 H 1 6.8225 0.0000 . 2 . . . . . 21 C H42 . 50931 1 139 . 1 . 1 21 21 C C6 C 13 141.2918 0.0000 . 1 . . . . . 21 C C6 . 50931 1 140 . 1 . 1 22 22 C H1' H 1 5.7399 0.0000 . 1 . . . . . 22 C H1' . 50931 1 141 . 1 . 1 22 22 C H2' H 1 3.9942 0.0000 . 1 . . . . . 22 C H2' . 50931 1 142 . 1 . 1 22 22 C H3' H 1 4.1541 0.0000 . 1 . . . . . 22 C H3' . 50931 1 143 . 1 . 1 22 22 C H5 H 1 5.4799 0.0000 . 1 . . . . . 22 C H5 . 50931 1 144 . 1 . 1 22 22 C H6 H 1 7.6465 0.0000 . 1 . . . . . 22 C H6 . 50931 1 145 . 1 . 1 22 22 C H41 H 1 8.4872 0.0000 . 2 . . . . . 22 C H41 . 50931 1 146 . 1 . 1 22 22 C H42 H 1 6.9396 0.0000 . 2 . . . . . 22 C H42 . 50931 1 147 . 1 . 1 22 22 C C6 C 13 141.5605 0.0000 . 1 . . . . . 22 C C6 . 50931 1 stop_ save_