################################### # 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 50933 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name RNA5 _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' . . . 50933 1 2 '2D 1H-1H TOCSY' . . . 50933 1 3 '2D 1H-1H NOESY' . . . 50933 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 . . 50933 1 2 $software_2 . . 50933 1 3 $software_3 . . 50933 1 4 $software_4 . . 50933 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 12.6709 0.0000 . 1 . . . . . 1 G H1 . 50933 1 2 . 1 . 1 1 1 G H1' H 1 5.8303 0.0000 . 1 . . . . . 1 G H1' . 50933 1 3 . 1 . 1 1 1 G H2' H 1 4.9109 0.0000 . 1 . . . . . 1 G H2' . 50933 1 4 . 1 . 1 1 1 G H3' H 1 4.6909 0.0000 . 1 . . . . . 1 G H3' . 50933 1 5 . 1 . 1 1 1 G H8 H 1 8.1318 0.0000 . 1 . . . . . 1 G H8 . 50933 1 6 . 1 . 1 1 1 G C8 C 13 138.7245 0.0000 . 1 . . . . . 1 G C8 . 50933 1 7 . 1 . 1 2 2 G H1 H 1 12.6718 0.0000 . 1 . . . . . 2 G H1 . 50933 1 8 . 1 . 1 2 2 G H1' H 1 5.9321 0.0000 . 1 . . . . . 2 G H1' . 50933 1 9 . 1 . 1 2 2 G H8 H 1 7.5316 0.0000 . 1 . . . . . 2 G H8 . 50933 1 10 . 1 . 1 2 2 G C8 C 13 136.5404 0.0000 . 1 . . . . . 2 G C8 . 50933 1 11 . 1 . 1 3 3 G H1 H 1 12.1942 0.0000 . 1 . . . . . 3 G H1 . 50933 1 12 . 1 . 1 3 3 G H1' H 1 5.7704 0.0000 . 1 . . . . . 3 G H1' . 50933 1 13 . 1 . 1 3 3 G H2' H 1 4.6363 0.0000 . 1 . . . . . 3 G H2' . 50933 1 14 . 1 . 1 3 3 G H3' H 1 4.5609 0.0000 . 1 . . . . . 3 G H3' . 50933 1 15 . 1 . 1 3 3 G H8 H 1 7.1641 0.0000 . 1 . . . . . 3 G H8 . 50933 1 16 . 1 . 1 3 3 G C8 C 13 135.6995 0.0000 . 1 . . . . . 3 G C8 . 50933 1 17 . 1 . 1 4 4 A H1' H 1 5.9247 0.0000 . 1 . . . . . 4 A H1' . 50933 1 18 . 1 . 1 4 4 A H2 H 1 7.1712 0.0000 . 1 . . . . . 4 A H2 . 50933 1 19 . 1 . 1 4 4 A H2' H 1 4.6280 0.0000 . 1 . . . . . 4 A H2' . 50933 1 20 . 1 . 1 4 4 A H3' H 1 4.6241 0.0000 . 1 . . . . . 4 A H3' . 50933 1 21 . 1 . 1 4 4 A H8 H 1 7.6624 0.0000 . 1 . . . . . 4 A H8 . 50933 1 22 . 1 . 1 4 4 A C2 C 13 153.0961 0.0000 . 1 . . . . . 4 A C2 . 50933 1 23 . 1 . 1 4 4 A C8 C 13 139.4072 0.0000 . 1 . . . . . 4 A C8 . 50933 1 24 . 1 . 1 5 5 A H1' H 1 5.8776 0.0000 . 1 . . . . . 5 A H1' . 50933 1 25 . 1 . 1 5 5 A H2 H 1 7.7430 0.0000 . 1 . . . . . 5 A H2 . 50933 1 26 . 1 . 1 5 5 A H8 H 1 7.7021 0.0000 . 1 . . . . . 5 A H8 . 50933 1 27 . 1 . 1 5 5 A C2 C 13 153.8368 0.0000 . 1 . . . . . 5 A C2 . 50933 1 28 . 1 . 1 5 5 A C8 C 13 138.7484 0.0000 . 1 . . . . . 5 A C8 . 50933 1 29 . 1 . 1 6 6 U H1' H 1 5.4619 0.0000 . 1 . . . . . 6 U H1' . 50933 1 30 . 1 . 1 6 6 U H2' H 1 4.4939 0.0000 . 1 . . . . . 6 U H2' . 50933 1 31 . 1 . 1 6 6 U H3 H 1 13.4598 0.0000 . 1 . . . . . 6 U H3 . 50933 1 32 . 1 . 1 6 6 U H3' H 1 4.5151 0.0000 . 1 . . . . . 6 U H3' . 50933 1 33 . 1 . 1 6 6 U H5 H 1 5.0144 0.0000 . 1 . . . . . 6 U H5 . 50933 1 34 . 1 . 1 6 6 U H6 H 1 7.5209 0.0000 . 1 . . . . . 6 U H6 . 50933 1 35 . 1 . 1 6 6 U C6 C 13 141.0870 0.0000 . 1 . . . . . 6 U C6 . 50933 1 36 . 1 . 1 7 7 G H1 H 1 12.4997 0.0000 . 1 . . . . . 7 G H1 . 50933 1 37 . 1 . 1 7 7 G H1' H 1 5.7851 0.0000 . 1 . . . . . 7 G H1' . 50933 1 38 . 1 . 1 7 7 G H2' H 1 4.5477 0.0000 . 1 . . . . . 7 G H2' . 50933 1 39 . 1 . 1 7 7 G H3' H 1 4.4878 0.0000 . 1 . . . . . 7 G H3' . 50933 1 40 . 1 . 1 7 7 G H8 H 1 7.6644 0.0000 . 1 . . . . . 7 G H8 . 50933 1 41 . 1 . 1 7 7 G C8 C 13 136.0068 0.0000 . 1 . . . . . 7 G C8 . 50933 1 42 . 1 . 1 8 8 C H1' H 1 5.4901 0.0000 . 1 . . . . . 8 C H1' . 50933 1 43 . 1 . 1 8 8 C H2' H 1 4.3314 0.0000 . 1 . . . . . 8 C H2' . 50933 1 44 . 1 . 1 8 8 C H5 H 1 5.1587 0.0000 . 1 . . . . . 8 C H5 . 50933 1 45 . 1 . 1 8 8 C H6 H 1 7.6432 0.0000 . 1 . . . . . 8 C H6 . 50933 1 46 . 1 . 1 8 8 C H41 H 1 8.4438 0.0000 . 2 . . . . . 8 C H41 . 50933 1 47 . 1 . 1 8 8 C H42 H 1 6.8180 0.0000 . 2 . . . . . 8 C H42 . 50933 1 48 . 1 . 1 8 8 C C6 C 13 140.8526 0.0000 . 1 . . . . . 8 C C6 . 50933 1 49 . 1 . 1 9 9 U H1' H 1 5.6156 0.0000 . 1 . . . . . 9 U H1' . 50933 1 50 . 1 . 1 9 9 U H2' H 1 4.4204 0.0000 . 1 . . . . . 9 U H2' . 50933 1 51 . 1 . 1 9 9 U H3 H 1 13.5198 0.0000 . 1 . . . . . 9 U H3 . 50933 1 52 . 1 . 1 9 9 U H3' H 1 4.4232 0.0000 . 1 . . . . . 9 U H3' . 50933 1 53 . 1 . 1 9 9 U H5 H 1 5.3596 0.0000 . 1 . . . . . 9 U H5 . 50933 1 54 . 1 . 1 9 9 U H6 H 1 7.7251 0.0000 . 1 . . . . . 9 U H6 . 50933 1 55 . 1 . 1 9 9 U C6 C 13 140.7916 0.0000 . 1 . . . . . 9 U C6 . 50933 1 56 . 1 . 1 10 10 G H1' H 1 5.6837 0.0000 . 1 . . . . . 10 G H1' . 50933 1 57 . 1 . 1 10 10 G H2' H 1 4.4078 0.0000 . 1 . . . . . 10 G H2' . 50933 1 58 . 1 . 1 10 10 G H8 H 1 7.5192 0.0000 . 1 . . . . . 10 G H8 . 50933 1 59 . 1 . 1 10 10 G C8 C 13 136.5666 0.0000 . 1 . . . . . 10 G C8 . 50933 1 60 . 1 . 1 11 11 A H1' H 1 5.6909 0.0000 . 1 . . . . . 11 A H1' . 50933 1 61 . 1 . 1 11 11 A H2 H 1 7.8975 0.0000 . 1 . . . . . 11 A H2 . 50933 1 62 . 1 . 1 11 11 A H2' H 1 4.6642 0.0000 . 1 . . . . . 11 A H2' . 50933 1 63 . 1 . 1 11 11 A H3' H 1 4.4510 0.0000 . 1 . . . . . 11 A H3' . 50933 1 64 . 1 . 1 11 11 A H8 H 1 8.2232 0.0000 . 1 . . . . . 11 A H8 . 50933 1 65 . 1 . 1 11 11 A C2 C 13 154.5627 0.0000 . 1 . . . . . 11 A C2 . 50933 1 66 . 1 . 1 11 11 A C8 C 13 141.7697 0.0000 . 1 . . . . . 11 A C8 . 50933 1 67 . 1 . 1 12 12 G H1' H 1 5.1707 0.0000 . 1 . . . . . 12 G H1' . 50933 1 68 . 1 . 1 12 12 G H2' H 1 4.1966 0.0000 . 1 . . . . . 12 G H2' . 50933 1 69 . 1 . 1 12 12 G H8 H 1 7.5015 0.0000 . 1 . . . . . 12 G H8 . 50933 1 70 . 1 . 1 12 12 G C8 C 13 137.2382 0.0000 . 1 . . . . . 12 G C8 . 50933 1 71 . 1 . 1 13 13 A H1' H 1 6.0818 0.0000 . 1 . . . . . 13 A H1' . 50933 1 72 . 1 . 1 13 13 A H2 H 1 8.1840 0.0000 . 1 . . . . . 13 A H2 . 50933 1 73 . 1 . 1 13 13 A H2' H 1 4.5498 0.0000 . 1 . . . . . 13 A H2' . 50933 1 74 . 1 . 1 13 13 A H3' H 1 4.9751 0.0000 . 1 . . . . . 13 A H3' . 50933 1 75 . 1 . 1 13 13 A H8 H 1 8.0371 0.0000 . 1 . . . . . 13 A H8 . 50933 1 76 . 1 . 1 13 13 A C2 C 13 155.6520 0.0000 . 1 . . . . . 13 A C2 . 50933 1 77 . 1 . 1 13 13 A C8 C 13 140.3085 0.0000 . 1 . . . . . 13 A C8 . 50933 1 78 . 1 . 1 14 14 A H1' H 1 4.5251 0.0000 . 1 . . . . . 14 A H1' . 50933 1 79 . 1 . 1 14 14 A H2 H 1 7.3757 0.0000 . 1 . . . . . 14 A H2 . 50933 1 80 . 1 . 1 14 14 A H8 H 1 8.3254 0.0000 . 1 . . . . . 14 A H8 . 50933 1 81 . 1 . 1 14 14 A C2 C 13 153.1832 0.0000 . 1 . . . . . 14 A C2 . 50933 1 82 . 1 . 1 14 14 A C8 C 13 140.6418 0.0000 . 1 . . . . . 14 A C8 . 50933 1 83 . 1 . 1 15 15 G H1 H 1 13.2630 0.0000 . 1 . . . . . 15 G H1 . 50933 1 84 . 1 . 1 15 15 G H1' H 1 5.6950 0.0000 . 1 . . . . . 15 G H1' . 50933 1 85 . 1 . 1 15 15 G H8 H 1 7.2812 0.0000 . 1 . . . . . 15 G H8 . 50933 1 86 . 1 . 1 15 15 G C8 C 13 135.5285 0.0000 . 1 . . . . . 15 G C8 . 50933 1 87 . 1 . 1 16 16 C H1' H 1 5.4531 0.0000 . 1 . . . . . 16 C H1' . 50933 1 88 . 1 . 1 16 16 C H5 H 1 5.2046 0.0000 . 1 . . . . . 16 C H5 . 50933 1 89 . 1 . 1 16 16 C H6 H 1 7.5922 0.0000 . 1 . . . . . 16 C H6 . 50933 1 90 . 1 . 1 16 16 C H41 H 1 8.4032 0.0000 . 2 . . . . . 16 C H41 . 50933 1 91 . 1 . 1 16 16 C H42 H 1 6.7861 0.0000 . 2 . . . . . 16 C H42 . 50933 1 92 . 1 . 1 16 16 C C6 C 13 140.5971 0.0000 . 1 . . . . . 16 C C6 . 50933 1 93 . 1 . 1 17 17 A H1' H 1 5.9442 0.0000 . 1 . . . . . 17 A H1' . 50933 1 94 . 1 . 1 17 17 A H2 H 1 7.3393 0.0000 . 1 . . . . . 17 A H2 . 50933 1 95 . 1 . 1 17 17 A H2' H 1 4.5360 0.0000 . 1 . . . . . 17 A H2' . 50933 1 96 . 1 . 1 17 17 A H3' H 1 4.6258 0.0000 . 1 . . . . . 17 A H3' . 50933 1 97 . 1 . 1 17 17 A H8 H 1 8.0146 0.0000 . 1 . . . . . 17 A H8 . 50933 1 98 . 1 . 1 17 17 A C2 C 13 153.1832 0.0000 . 1 . . . . . 17 A C2 . 50933 1 99 . 1 . 1 17 17 A C8 C 13 139.4485 0.0000 . 1 . . . . . 17 A C8 . 50933 1 100 . 1 . 1 18 18 U H1' H 1 5.5022 0.0000 . 1 . . . . . 18 U H1' . 50933 1 101 . 1 . 1 18 18 U H2' H 1 4.3280 0.0000 . 1 . . . . . 18 U H2' . 50933 1 102 . 1 . 1 18 18 U H3 H 1 14.0045 0.0000 . 1 . . . . . 18 U H3 . 50933 1 103 . 1 . 1 18 18 U H3' H 1 4.4381 0.0000 . 1 . . . . . 18 U H3' . 50933 1 104 . 1 . 1 18 18 U H5 H 1 5.0342 0.0000 . 1 . . . . . 18 U H5 . 50933 1 105 . 1 . 1 18 18 U H6 H 1 7.6683 0.0000 . 1 . . . . . 18 U H6 . 50933 1 106 . 1 . 1 18 18 U C6 C 13 141.6746 0.0000 . 1 . . . . . 18 U C6 . 50933 1 107 . 1 . 1 19 19 U H1' H 1 5.6533 0.0000 . 1 . . . . . 19 U H1' . 50933 1 108 . 1 . 1 19 19 U H2' H 1 4.4601 0.0000 . 1 . . . . . 19 U H2' . 50933 1 109 . 1 . 1 19 19 U H3 H 1 13.7006 0.0000 . 1 . . . . . 19 U H3 . 50933 1 110 . 1 . 1 19 19 U H3' H 1 4.5189 0.0000 . 1 . . . . . 19 U H3' . 50933 1 111 . 1 . 1 19 19 U H5 H 1 5.5198 0.0000 . 1 . . . . . 19 U H5 . 50933 1 112 . 1 . 1 19 19 U H6 H 1 7.9761 0.0000 . 1 . . . . . 19 U H6 . 50933 1 113 . 1 . 1 19 19 U C6 C 13 142.4810 0.0000 . 1 . . . . . 19 U C6 . 50933 1 114 . 1 . 1 20 20 C H1' H 1 5.5251 0.0000 . 1 . . . . . 20 C H1' . 50933 1 115 . 1 . 1 20 20 C H2' H 1 4.3021 0.0000 . 1 . . . . . 20 C H2' . 50933 1 116 . 1 . 1 20 20 C H3' H 1 4.4595 0.0000 . 1 . . . . . 20 C H3' . 50933 1 117 . 1 . 1 20 20 C H5 H 1 5.6217 0.0000 . 1 . . . . . 20 C H5 . 50933 1 118 . 1 . 1 20 20 C H6 H 1 7.8768 0.0000 . 1 . . . . . 20 C H6 . 50933 1 119 . 1 . 1 20 20 C H41 H 1 8.3589 0.0000 . 2 . . . . . 20 C H41 . 50933 1 120 . 1 . 1 20 20 C H42 H 1 6.8941 0.0000 . 2 . . . . . 20 C H42 . 50933 1 121 . 1 . 1 20 20 C C6 C 13 141.6832 0.0000 . 1 . . . . . 20 C C6 . 50933 1 122 . 1 . 1 21 21 C H1' H 1 5.4511 0.0000 . 1 . . . . . 21 C H1' . 50933 1 123 . 1 . 1 21 21 C H2' H 1 4.2298 0.0000 . 1 . . . . . 21 C H2' . 50933 1 124 . 1 . 1 21 21 C H3' H 1 4.4676 0.0000 . 1 . . . . . 21 C H3' . 50933 1 125 . 1 . 1 21 21 C H5 H 1 5.4424 0.0000 . 1 . . . . . 21 C H5 . 50933 1 126 . 1 . 1 21 21 C H6 H 1 7.7879 0.0000 . 1 . . . . . 21 C H6 . 50933 1 127 . 1 . 1 21 21 C H41 H 1 8.3982 0.0000 . 2 . . . . . 21 C H41 . 50933 1 128 . 1 . 1 21 21 C H42 H 1 6.9101 0.0000 . 2 . . . . . 21 C H42 . 50933 1 129 . 1 . 1 21 21 C C6 C 13 141.5999 0.0000 . 1 . . . . . 21 C C6 . 50933 1 130 . 1 . 1 22 22 C H1' H 1 5.7348 0.0000 . 1 . . . . . 22 C H1' . 50933 1 131 . 1 . 1 22 22 C H2' H 1 3.9988 0.0000 . 1 . . . . . 22 C H2' . 50933 1 132 . 1 . 1 22 22 C H3' H 1 4.1688 0.0000 . 1 . . . . . 22 C H3' . 50933 1 133 . 1 . 1 22 22 C H5 H 1 5.4603 0.0000 . 1 . . . . . 22 C H5 . 50933 1 134 . 1 . 1 22 22 C H6 H 1 7.6641 0.0000 . 1 . . . . . 22 C H6 . 50933 1 135 . 1 . 1 22 22 C H41 H 1 8.2467 0.0000 . 2 . . . . . 22 C H41 . 50933 1 136 . 1 . 1 22 22 C H42 H 1 6.9319 0.0000 . 2 . . . . . 22 C H42 . 50933 1 137 . 1 . 1 22 22 C C6 C 13 141.5643 0.0000 . 1 . . . . . 22 C C6 . 50933 1 stop_ save_