################################### # 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 50925 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name RNA75 _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' . . . 50925 1 2 '2D 1H-1H NOESY' . . . 50925 1 3 '2D 1H-1H TOCSY' . . . 50925 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 . . 50925 1 2 $software_2 . . 50925 1 3 $software_3 . . 50925 1 4 $software_4 . . 50925 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 13.3681 0.0000 . 1 . . . . . 1 G H1 . 50925 1 2 . 1 . 1 1 1 G H1' H 1 5.8167 0.0000 . 1 . . . . . 1 G H1' . 50925 1 3 . 1 . 1 1 1 G H2' H 1 4.9419 0.0000 . 1 . . . . . 1 G H2' . 50925 1 4 . 1 . 1 1 1 G H3' H 1 4.7177 0.0000 . 1 . . . . . 1 G H3' . 50925 1 5 . 1 . 1 1 1 G H8 H 1 8.1384 0.0000 . 1 . . . . . 1 G H8 . 50925 1 6 . 1 . 1 1 1 G C8 C 13 139.2636 0.0000 . 1 . . . . . 1 G C8 . 50925 1 7 . 1 . 1 2 2 G H1 H 1 13.3665 0.0000 . 1 . . . . . 2 G H1 . 50925 1 8 . 1 . 1 2 2 G H1' H 1 5.9129 0.0000 . 1 . . . . . 2 G H1' . 50925 1 9 . 1 . 1 2 2 G H2' H 1 4.6138 0.0000 . 1 . . . . . 2 G H2' . 50925 1 10 . 1 . 1 2 2 G H3' H 1 4.5569 0.0000 . 1 . . . . . 2 G H3' . 50925 1 11 . 1 . 1 2 2 G H8 H 1 7.6244 0.0000 . 1 . . . . . 2 G H8 . 50925 1 12 . 1 . 1 2 2 G C8 C 13 136.9027 0.0000 . 1 . . . . . 2 G C8 . 50925 1 13 . 1 . 1 3 3 C H1' H 1 5.5150 0.0000 . 1 . . . . . 3 C H1' . 50925 1 14 . 1 . 1 3 3 C H2' H 1 4.4171 0.0000 . 1 . . . . . 3 C H2' . 50925 1 15 . 1 . 1 3 3 C H3' H 1 4.4458 0.0000 . 1 . . . . . 3 C H3' . 50925 1 16 . 1 . 1 3 3 C H5 H 1 5.2594 0.0000 . 1 . . . . . 3 C H5 . 50925 1 17 . 1 . 1 3 3 C H6 H 1 7.6616 0.0000 . 1 . . . . . 3 C H6 . 50925 1 18 . 1 . 1 3 3 C H41 H 1 8.5603 0.0000 . 2 . . . . . 3 C H41 . 50925 1 19 . 1 . 1 3 3 C H42 H 1 6.8695 0.0000 . 2 . . . . . 3 C H42 . 50925 1 20 . 1 . 1 3 3 C C6 C 13 141.1100 0.0000 . 1 . . . . . 3 C C6 . 50925 1 21 . 1 . 1 4 4 U H1' H 1 5.4716 0.0000 . 1 . . . . . 4 U H1' . 50925 1 22 . 1 . 1 4 4 U H2' H 1 4.5399 0.0000 . 1 . . . . . 4 U H2' . 50925 1 23 . 1 . 1 4 4 U H3 H 1 13.2941 0.0000 . 1 . . . . . 4 U H3 . 50925 1 24 . 1 . 1 4 4 U H3' H 1 4.6236 0.0000 . 1 . . . . . 4 U H3' . 50925 1 25 . 1 . 1 4 4 U H5 H 1 5.4698 0.0000 . 1 . . . . . 4 U H5 . 50925 1 26 . 1 . 1 4 4 U H6 H 1 7.8494 0.0000 . 1 . . . . . 4 U H6 . 50925 1 27 . 1 . 1 4 4 U C6 C 13 141.5963 0.0000 . 1 . . . . . 4 U C6 . 50925 1 28 . 1 . 1 5 5 A H1' H 1 5.9632 0.0000 . 1 . . . . . 5 A H1' . 50925 1 29 . 1 . 1 5 5 A H2 H 1 6.6967 0.0000 . 1 . . . . . 5 A H2 . 50925 1 30 . 1 . 1 5 5 A H2' H 1 4.6288 0.0000 . 1 . . . . . 5 A H2' . 50925 1 31 . 1 . 1 5 5 A H8 H 1 8.1598 0.0000 . 1 . . . . . 5 A H8 . 50925 1 32 . 1 . 1 5 5 A C2 C 13 152.3560 0.0000 . 1 . . . . . 5 A C2 . 50925 1 33 . 1 . 1 5 5 A C8 C 13 139.6582 0.0000 . 1 . . . . . 5 A C8 . 50925 1 34 . 1 . 1 6 6 G H1 H 1 12.8073 0.0000 . 1 . . . . . 6 G H1 . 50925 1 35 . 1 . 1 6 6 G H1' H 1 5.5529 0.0000 . 1 . . . . . 6 G H1' . 50925 1 36 . 1 . 1 6 6 G H2' H 1 4.5014 0.0000 . 1 . . . . . 6 G H2' . 50925 1 37 . 1 . 1 6 6 G H3' H 1 4.3959 0.0000 . 1 . . . . . 6 G H3' . 50925 1 38 . 1 . 1 6 6 G H8 H 1 7.1583 0.0000 . 1 . . . . . 6 G H8 . 50925 1 39 . 1 . 1 6 6 G C8 C 13 135.6694 0.0000 . 1 . . . . . 6 G C8 . 50925 1 40 . 1 . 1 7 7 G H1 H 1 13.2234 0.0000 . 1 . . . . . 7 G H1 . 50925 1 41 . 1 . 1 7 7 G H1' H 1 5.6790 0.0000 . 1 . . . . . 7 G H1' . 50925 1 42 . 1 . 1 7 7 G H3' H 1 4.4170 0.0000 . 1 . . . . . 7 G H3' . 50925 1 43 . 1 . 1 7 7 G H8 H 1 7.1401 0.0000 . 1 . . . . . 7 G H8 . 50925 1 44 . 1 . 1 7 7 G C8 C 13 135.7182 0.0000 . 1 . . . . . 7 G C8 . 50925 1 45 . 1 . 1 8 8 C H1' H 1 5.4931 0.0000 . 1 . . . . . 8 C H1' . 50925 1 46 . 1 . 1 8 8 C H2' H 1 4.3758 0.0000 . 1 . . . . . 8 C H2' . 50925 1 47 . 1 . 1 8 8 C H3' H 1 4.4526 0.0000 . 1 . . . . . 8 C H3' . 50925 1 48 . 1 . 1 8 8 C H5 H 1 5.1368 0.0000 . 1 . . . . . 8 C H5 . 50925 1 49 . 1 . 1 8 8 C H6 H 1 7.5933 0.0000 . 1 . . . . . 8 C H6 . 50925 1 50 . 1 . 1 8 8 C H41 H 1 8.5276 0.0000 . 2 . . . . . 8 C H41 . 50925 1 51 . 1 . 1 8 8 C H42 H 1 6.8490 0.0000 . 2 . . . . . 8 C H42 . 50925 1 52 . 1 . 1 8 8 C C6 C 13 140.8563 0.0000 . 1 . . . . . 8 C C6 . 50925 1 53 . 1 . 1 9 9 U H1' H 1 5.6523 0.0000 . 1 . . . . . 9 U H1' . 50925 1 54 . 1 . 1 9 9 U H2' H 1 4.4038 0.0000 . 1 . . . . . 9 U H2' . 50925 1 55 . 1 . 1 9 9 U H3 H 1 13.4815 0.0000 . 1 . . . . . 9 U H3 . 50925 1 56 . 1 . 1 9 9 U H5 H 1 5.3978 0.0000 . 1 . . . . . 9 U H5 . 50925 1 57 . 1 . 1 9 9 U H6 H 1 7.7365 0.0000 . 1 . . . . . 9 U H6 . 50925 1 58 . 1 . 1 9 9 U C6 C 13 140.9937 0.0000 . 1 . . . . . 9 U C6 . 50925 1 59 . 1 . 1 10 10 G H1' H 1 5.6883 0.0000 . 1 . . . . . 10 G H1' . 50925 1 60 . 1 . 1 10 10 G H2' H 1 4.4268 0.0000 . 1 . . . . . 10 G H2' . 50925 1 61 . 1 . 1 10 10 G H3' H 1 4.6168 0.0000 . 1 . . . . . 10 G H3' . 50925 1 62 . 1 . 1 10 10 G H8 H 1 7.5626 0.0000 . 1 . . . . . 10 G H8 . 50925 1 63 . 1 . 1 10 10 G C8 C 13 136.7547 0.0000 . 1 . . . . . 10 G C8 . 50925 1 64 . 1 . 1 11 11 A H1' H 1 5.6995 0.0000 . 1 . . . . . 11 A H1' . 50925 1 65 . 1 . 1 11 11 A H2 H 1 7.9050 0.0000 . 1 . . . . . 11 A H2 . 50925 1 66 . 1 . 1 11 11 A H2' H 1 4.6716 0.0000 . 1 . . . . . 11 A H2' . 50925 1 67 . 1 . 1 11 11 A H3' H 1 4.4453 0.0000 . 1 . . . . . 11 A H3' . 50925 1 68 . 1 . 1 11 11 A H8 H 1 8.2261 0.0000 . 1 . . . . . 11 A H8 . 50925 1 69 . 1 . 1 11 11 A C2 C 13 154.4109 0.0000 . 1 . . . . . 11 A C2 . 50925 1 70 . 1 . 1 11 11 A C8 C 13 141.8570 0.0000 . 1 . . . . . 11 A C8 . 50925 1 71 . 1 . 1 12 12 G H1' H 1 5.1651 0.0000 . 1 . . . . . 12 G H1' . 50925 1 72 . 1 . 1 12 12 G H2' H 1 4.2252 0.0000 . 1 . . . . . 12 G H2' . 50925 1 73 . 1 . 1 12 12 G H3' H 1 4.4595 0.0000 . 1 . . . . . 12 G H3' . 50925 1 74 . 1 . 1 12 12 G H8 H 1 7.5044 0.0000 . 1 . . . . . 12 G H8 . 50925 1 75 . 1 . 1 12 12 G C8 C 13 137.5687 0.0000 . 1 . . . . . 12 G C8 . 50925 1 76 . 1 . 1 13 13 A H1' H 1 6.0690 0.0000 . 1 . . . . . 13 A H1' . 50925 1 77 . 1 . 1 13 13 A H2 H 1 8.1844 0.0000 . 1 . . . . . 13 A H2 . 50925 1 78 . 1 . 1 13 13 A H2' H 1 4.5939 0.0000 . 1 . . . . . 13 A H2' . 50925 1 79 . 1 . 1 13 13 A H3' H 1 4.9505 0.0000 . 1 . . . . . 13 A H3' . 50925 1 80 . 1 . 1 13 13 A H8 H 1 8.0489 0.0000 . 1 . . . . . 13 A H8 . 50925 1 81 . 1 . 1 13 13 A C2 C 13 155.4446 0.0000 . 1 . . . . . 13 A C2 . 50925 1 82 . 1 . 1 13 13 A C8 C 13 140.5227 0.0000 . 1 . . . . . 13 A C8 . 50925 1 83 . 1 . 1 14 14 A H1' H 1 4.5051 0.0000 . 1 . . . . . 14 A H1' . 50925 1 84 . 1 . 1 14 14 A H2 H 1 7.4205 0.0000 . 1 . . . . . 14 A H2 . 50925 1 85 . 1 . 1 14 14 A H2' H 1 4.5917 0.0000 . 1 . . . . . 14 A H2' . 50925 1 86 . 1 . 1 14 14 A H8 H 1 8.3012 0.0000 . 1 . . . . . 14 A H8 . 50925 1 87 . 1 . 1 14 14 A C2 C 13 153.0202 0.0000 . 1 . . . . . 14 A C2 . 50925 1 88 . 1 . 1 14 14 A C8 C 13 140.6167 0.0000 . 1 . . . . . 14 A C8 . 50925 1 89 . 1 . 1 15 15 G H1 H 1 13.3632 0.0000 . 1 . . . . . 15 G H1 . 50925 1 90 . 1 . 1 15 15 G H1' H 1 5.7044 0.0000 . 1 . . . . . 15 G H1' . 50925 1 91 . 1 . 1 15 15 G H8 H 1 7.3102 0.0000 . 1 . . . . . 15 G H8 . 50925 1 92 . 1 . 1 15 15 G C8 C 13 135.8773 0.0000 . 1 . . . . . 15 G C8 . 50925 1 93 . 1 . 1 16 16 C H1' H 1 5.5122 0.0000 . 1 . . . . . 16 C H1' . 50925 1 94 . 1 . 1 16 16 C H5 H 1 5.1960 0.0000 . 1 . . . . . 16 C H5 . 50925 1 95 . 1 . 1 16 16 C H6 H 1 7.6018 0.0000 . 1 . . . . . 16 C H6 . 50925 1 96 . 1 . 1 16 16 C H41 H 1 8.5625 0.0000 . 2 . . . . . 16 C H41 . 50925 1 97 . 1 . 1 16 16 C H42 H 1 6.8288 0.0000 . 2 . . . . . 16 C H42 . 50925 1 98 . 1 . 1 16 16 C C6 C 13 140.8457 0.0000 . 1 . . . . . 16 C C6 . 50925 1 99 . 1 . 1 17 17 C H1' H 1 5.5063 0.0000 . 1 . . . . . 17 C H1' . 50925 1 100 . 1 . 1 17 17 C H5 H 1 5.5096 0.0000 . 1 . . . . . 17 C H5 . 50925 1 101 . 1 . 1 17 17 C H6 H 1 7.7163 0.0000 . 1 . . . . . 17 C H6 . 50925 1 102 . 1 . 1 17 17 C H41 H 1 8.4440 0.0000 . 2 . . . . . 17 C H41 . 50925 1 103 . 1 . 1 17 17 C H42 H 1 6.8429 0.0000 . 2 . . . . . 17 C H42 . 50925 1 104 . 1 . 1 17 17 C C6 C 13 141.1206 0.0000 . 1 . . . . . 17 C C6 . 50925 1 105 . 1 . 1 18 18 U H1' H 1 5.5223 0.0000 . 1 . . . . . 18 U H1' . 50925 1 106 . 1 . 1 18 18 U H2' H 1 4.5263 0.0000 . 1 . . . . . 18 U H2' . 50925 1 107 . 1 . 1 18 18 U H3 H 1 13.2113 0.0000 . 1 . . . . . 18 U H3 . 50925 1 108 . 1 . 1 18 18 U H3' H 1 4.6361 0.0000 . 1 . . . . . 18 U H3' . 50925 1 109 . 1 . 1 18 18 U H5 H 1 5.4640 0.0000 . 1 . . . . . 18 U H5 . 50925 1 110 . 1 . 1 18 18 U H6 H 1 7.8556 0.0000 . 1 . . . . . 18 U H6 . 50925 1 111 . 1 . 1 18 18 U C6 C 13 141.7067 0.0000 . 1 . . . . . 18 U C6 . 50925 1 112 . 1 . 1 19 19 A H1' H 1 5.9543 0.0000 . 1 . . . . . 19 A H1' . 50925 1 113 . 1 . 1 19 19 A H2 H 1 6.6782 0.0000 . 1 . . . . . 19 A H2 . 50925 1 114 . 1 . 1 19 19 A H2' H 1 4.6373 0.0000 . 1 . . . . . 19 A H2' . 50925 1 115 . 1 . 1 19 19 A H3' H 1 4.7569 0.0000 . 1 . . . . . 19 A H3' . 50925 1 116 . 1 . 1 19 19 A H8 H 1 8.1571 0.0000 . 1 . . . . . 19 A H8 . 50925 1 117 . 1 . 1 19 19 A C2 C 13 152.3677 0.0000 . 1 . . . . . 19 A C2 . 50925 1 118 . 1 . 1 19 19 A C8 C 13 139.6019 0.0000 . 1 . . . . . 19 A C8 . 50925 1 119 . 1 . 1 20 20 G H1 H 1 13.3846 0.0000 . 1 . . . . . 20 G H1 . 50925 1 120 . 1 . 1 20 20 G H1' H 1 5.5719 0.0000 . 1 . . . . . 20 G H1' . 50925 1 121 . 1 . 1 20 20 G H8 H 1 7.2773 0.0000 . 1 . . . . . 20 G H8 . 50925 1 122 . 1 . 1 20 20 G C8 C 13 135.6817 0.0000 . 1 . . . . . 20 G C8 . 50925 1 123 . 1 . 1 21 21 C H1' H 1 5.4918 0.0000 . 1 . . . . . 21 C H1' . 50925 1 124 . 1 . 1 21 21 C H2' H 1 4.2308 0.0000 . 1 . . . . . 21 C H2' . 50925 1 125 . 1 . 1 21 21 C H3' H 1 4.4332 0.0000 . 1 . . . . . 21 C H3' . 50925 1 126 . 1 . 1 21 21 C H5 H 1 5.1328 0.0000 . 1 . . . . . 21 C H5 . 50925 1 127 . 1 . 1 21 21 C H6 H 1 7.5869 0.0000 . 1 . . . . . 21 C H6 . 50925 1 128 . 1 . 1 21 21 C H41 H 1 8.5247 0.0000 . 2 . . . . . 21 C H41 . 50925 1 129 . 1 . 1 21 21 C H42 H 1 6.8436 0.0000 . 2 . . . . . 21 C H42 . 50925 1 130 . 1 . 1 21 21 C C6 C 13 140.8295 0.0000 . 1 . . . . . 21 C C6 . 50925 1 131 . 1 . 1 22 22 C H1' H 1 5.7585 0.0000 . 1 . . . . . 22 C H1' . 50925 1 132 . 1 . 1 22 22 C H2' H 1 4.0051 0.0000 . 1 . . . . . 22 C H2' . 50925 1 133 . 1 . 1 22 22 C H3' H 1 4.1628 0.0000 . 1 . . . . . 22 C H3' . 50925 1 134 . 1 . 1 22 22 C H5 H 1 5.4973 0.0000 . 1 . . . . . 22 C H5 . 50925 1 135 . 1 . 1 22 22 C H6 H 1 7.6538 0.0000 . 1 . . . . . 22 C H6 . 50925 1 136 . 1 . 1 22 22 C H41 H 1 8.3780 0.0000 . 2 . . . . . 22 C H41 . 50925 1 137 . 1 . 1 22 22 C H42 H 1 6.9363 0.0000 . 2 . . . . . 22 C H42 . 50925 1 138 . 1 . 1 22 22 C C6 C 13 141.2686 0.0000 . 1 . . . . . 22 C C6 . 50925 1 stop_ save_