################################### # 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 50923 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name RNA90 _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' . . . 50923 1 2 '2D 1H-1H NOESY' . . . 50923 1 3 '2D 1H-1H TOCSY' . . . 50923 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 . . 50923 1 2 $software_2 . . 50923 1 3 $software_3 . . 50923 1 4 $software_4 . . 50923 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 12.8322 0.0000 . 1 . . . . . 1 G H1 . 50923 1 2 . 1 . 1 1 1 G H1' H 1 5.8283 0.0000 . 1 . . . . . 1 G H1' . 50923 1 3 . 1 . 1 1 1 G H2' H 1 4.9199 0.0000 . 1 . . . . . 1 G H2' . 50923 1 4 . 1 . 1 1 1 G H3' H 1 4.6930 0.0000 . 1 . . . . . 1 G H3' . 50923 1 5 . 1 . 1 1 1 G H8 H 1 8.1384 0.0000 . 1 . . . . . 1 G H8 . 50923 1 6 . 1 . 1 1 1 G C8 C 13 138.9843 0.0000 . 1 . . . . . 1 G C8 . 50923 1 7 . 1 . 1 2 2 G H1 H 1 12.8344 0.0000 . 1 . . . . . 2 G H1 . 50923 1 8 . 1 . 1 2 2 G H1' H 1 5.9511 0.0000 . 1 . . . . . 2 G H1' . 50923 1 9 . 1 . 1 2 2 G H2' H 1 4.7560 0.0000 . 1 . . . . . 2 G H2' . 50923 1 10 . 1 . 1 2 2 G H3' H 1 4.5615 0.0000 . 1 . . . . . 2 G H3' . 50923 1 11 . 1 . 1 2 2 G H8 H 1 7.5730 0.0000 . 1 . . . . . 2 G H8 . 50923 1 12 . 1 . 1 2 2 G C8 C 13 136.7042 0.0000 . 1 . . . . . 2 G C8 . 50923 1 13 . 1 . 1 3 3 G H1 H 1 13.2613 0.0000 . 1 . . . . . 3 G H1 . 50923 1 14 . 1 . 1 3 3 G H1' H 1 5.7937 0.0000 . 1 . . . . . 3 G H1' . 50923 1 15 . 1 . 1 3 3 G H2' H 1 4.5388 0.0000 . 1 . . . . . 3 G H2' . 50923 1 16 . 1 . 1 3 3 G H3' H 1 4.4261 0.0000 . 1 . . . . . 3 G H3' . 50923 1 17 . 1 . 1 3 3 G H8 H 1 7.1799 0.0000 . 1 . . . . . 3 G H8 . 50923 1 18 . 1 . 1 3 3 G C8 C 13 135.9418 0.0000 . 1 . . . . . 3 G C8 . 50923 1 19 . 1 . 1 4 4 U H1' H 1 5.5926 0.0000 . 1 . . . . . 4 U H1' . 50923 1 20 . 1 . 1 4 4 U H2' H 1 4.3922 0.0000 . 1 . . . . . 4 U H2' . 50923 1 21 . 1 . 1 4 4 U H3 H 1 14.2690 0.0000 . 1 . . . . . 4 U H3 . 50923 1 22 . 1 . 1 4 4 U H5 H 1 5.0868 0.0000 . 1 . . . . . 4 U H5 . 50923 1 23 . 1 . 1 4 4 U H6 H 1 7.7379 0.0000 . 1 . . . . . 4 U H6 . 50923 1 24 . 1 . 1 4 4 U C6 C 13 141.1250 0.0000 . 1 . . . . . 4 U C6 . 50923 1 25 . 1 . 1 5 5 U H1' H 1 5.6465 0.0000 . 1 . . . . . 5 U H1' . 50923 1 26 . 1 . 1 5 5 U H2' H 1 4.5038 0.0000 . 1 . . . . . 5 U H2' . 50923 1 27 . 1 . 1 5 5 U H3 H 1 13.1862 0.0000 . 1 . . . . . 5 U H3 . 50923 1 28 . 1 . 1 5 5 U H3' H 1 4.6075 0.0000 . 1 . . . . . 5 U H3' . 50923 1 29 . 1 . 1 5 5 U H5 H 1 5.6110 0.0000 . 1 . . . . . 5 U H5 . 50923 1 30 . 1 . 1 5 5 U H6 H 1 7.9401 0.0000 . 1 . . . . . 5 U H6 . 50923 1 31 . 1 . 1 5 5 U C6 C 13 141.8842 0.0000 . 1 . . . . . 5 U C6 . 50923 1 32 . 1 . 1 6 6 G H1 H 1 12.4669 0.0000 . 1 . . . . . 6 G H1 . 50923 1 33 . 1 . 1 6 6 G H1' H 1 5.7788 0.0000 . 1 . . . . . 6 G H1' . 50923 1 34 . 1 . 1 6 6 G H2' H 1 4.4807 0.0000 . 1 . . . . . 6 G H2' . 50923 1 35 . 1 . 1 6 6 G H3' H 1 4.5923 0.0000 . 1 . . . . . 6 G H3' . 50923 1 36 . 1 . 1 6 6 G H8 H 1 7.7819 0.0000 . 1 . . . . . 6 G H8 . 50923 1 37 . 1 . 1 6 6 G C8 C 13 136.3279 0.0000 . 1 . . . . . 6 G C8 . 50923 1 38 . 1 . 1 7 7 C H1' H 1 5.4411 0.0000 . 1 . . . . . 7 C H1' . 50923 1 39 . 1 . 1 7 7 C H2' H 1 4.3740 0.0000 . 1 . . . . . 7 C H2' . 50923 1 40 . 1 . 1 7 7 C H3' H 1 4.4717 0.0000 . 1 . . . . . 7 C H3' . 50923 1 41 . 1 . 1 7 7 C H5 H 1 5.2257 0.0000 . 1 . . . . . 7 C H5 . 50923 1 42 . 1 . 1 7 7 C H6 H 1 7.6726 0.0000 . 1 . . . . . 7 C H6 . 50923 1 43 . 1 . 1 7 7 C H41 H 1 8.5043 0.0000 . 2 . . . . . 7 C H41 . 50923 1 44 . 1 . 1 7 7 C H42 H 1 6.8268 0.0000 . 2 . . . . . 7 C H42 . 50923 1 45 . 1 . 1 7 7 C C6 C 13 140.8604 0.0000 . 1 . . . . . 7 C C6 . 50923 1 46 . 1 . 1 8 8 C H1' H 1 5.3691 0.0000 . 1 . . . . . 8 C H1' . 50923 1 47 . 1 . 1 8 8 C H2' H 1 4.3172 0.0000 . 1 . . . . . 8 C H2' . 50923 1 48 . 1 . 1 8 8 C H3' H 1 4.4697 0.0000 . 1 . . . . . 8 C H3' . 50923 1 49 . 1 . 1 8 8 C H5 H 1 5.3635 0.0000 . 1 . . . . . 8 C H5 . 50923 1 50 . 1 . 1 8 8 C H6 H 1 7.7278 0.0000 . 1 . . . . . 8 C H6 . 50923 1 51 . 1 . 1 8 8 C H41 H 1 8.4271 0.0000 . 2 . . . . . 8 C H41 . 50923 1 52 . 1 . 1 8 8 C H42 H 1 6.8261 0.0000 . 2 . . . . . 8 C H42 . 50923 1 53 . 1 . 1 8 8 C C6 C 13 141.1530 0.0000 . 1 . . . . . 8 C C6 . 50923 1 54 . 1 . 1 9 9 U H1' H 1 5.6046 0.0000 . 1 . . . . . 9 U H1' . 50923 1 55 . 1 . 1 9 9 U H2' H 1 4.3127 0.0000 . 1 . . . . . 9 U H2' . 50923 1 56 . 1 . 1 9 9 U H3 H 1 13.3825 0.0000 . 1 . . . . . 9 U H3 . 50923 1 57 . 1 . 1 9 9 U H3' H 1 4.3920 0.0000 . 1 . . . . . 9 U H3' . 50923 1 58 . 1 . 1 9 9 U H5 H 1 5.4632 0.0000 . 1 . . . . . 9 U H5 . 50923 1 59 . 1 . 1 9 9 U H6 H 1 7.7254 0.0000 . 1 . . . . . 9 U H6 . 50923 1 60 . 1 . 1 9 9 U C6 C 13 141.1950 0.0000 . 1 . . . . . 9 U C6 . 50923 1 61 . 1 . 1 10 10 G H1' H 1 5.6524 0.0000 . 1 . . . . . 10 G H1' . 50923 1 62 . 1 . 1 10 10 G H2' H 1 4.3330 0.0000 . 1 . . . . . 10 G H2' . 50923 1 63 . 1 . 1 10 10 G H3' H 1 4.6013 0.0000 . 1 . . . . . 10 G H3' . 50923 1 64 . 1 . 1 10 10 G H8 H 1 7.5423 0.0000 . 1 . . . . . 10 G H8 . 50923 1 65 . 1 . 1 10 10 G C8 C 13 136.6156 0.0000 . 1 . . . . . 10 G C8 . 50923 1 66 . 1 . 1 11 11 A H1' H 1 5.6970 0.0000 . 1 . . . . . 11 A H1' . 50923 1 67 . 1 . 1 11 11 A H2 H 1 7.9127 0.0000 . 1 . . . . . 11 A H2 . 50923 1 68 . 1 . 1 11 11 A H2' H 1 4.6461 0.0000 . 1 . . . . . 11 A H2' . 50923 1 69 . 1 . 1 11 11 A H3' H 1 4.4489 0.0000 . 1 . . . . . 11 A H3' . 50923 1 70 . 1 . 1 11 11 A H8 H 1 8.2266 0.0000 . 1 . . . . . 11 A H8 . 50923 1 71 . 1 . 1 11 11 A C2 C 13 154.4579 0.0000 . 1 . . . . . 11 A C2 . 50923 1 72 . 1 . 1 11 11 A C8 C 13 141.9063 0.0000 . 1 . . . . . 11 A C8 . 50923 1 73 . 1 . 1 12 12 G H1' H 1 5.1718 0.0000 . 1 . . . . . 12 G H1' . 50923 1 74 . 1 . 1 12 12 G H2' H 1 4.2458 0.0000 . 1 . . . . . 12 G H2' . 50923 1 75 . 1 . 1 12 12 G H3' H 1 4.4561 0.0000 . 1 . . . . . 12 G H3' . 50923 1 76 . 1 . 1 12 12 G H8 H 1 7.5101 0.0000 . 1 . . . . . 12 G H8 . 50923 1 77 . 1 . 1 12 12 G C8 C 13 137.6339 0.0000 . 1 . . . . . 12 G C8 . 50923 1 78 . 1 . 1 13 13 A H1' H 1 6.0626 0.0000 . 1 . . . . . 13 A H1' . 50923 1 79 . 1 . 1 13 13 A H2 H 1 8.1700 0.0000 . 1 . . . . . 13 A H2 . 50923 1 80 . 1 . 1 13 13 A H2' H 1 4.5926 0.0000 . 1 . . . . . 13 A H2' . 50923 1 81 . 1 . 1 13 13 A H3' H 1 4.9478 0.0000 . 1 . . . . . 13 A H3' . 50923 1 82 . 1 . 1 13 13 A H8 H 1 8.0595 0.0000 . 1 . . . . . 13 A H8 . 50923 1 83 . 1 . 1 13 13 A C2 C 13 155.3360 0.0000 . 1 . . . . . 13 A C2 . 50923 1 84 . 1 . 1 13 13 A C8 C 13 140.5781 0.0000 . 1 . . . . . 13 A C8 . 50923 1 85 . 1 . 1 14 14 A H1' H 1 4.5277 0.0000 . 1 . . . . . 14 A H1' . 50923 1 86 . 1 . 1 14 14 A H2 H 1 7.4195 0.0000 . 1 . . . . . 14 A H2 . 50923 1 87 . 1 . 1 14 14 A H8 H 1 8.2761 0.0000 . 1 . . . . . 14 A H8 . 50923 1 88 . 1 . 1 14 14 A C2 C 13 153.0190 0.0000 . 1 . . . . . 14 A C2 . 50923 1 89 . 1 . 1 14 14 A C8 C 13 140.6667 0.0000 . 1 . . . . . 14 A C8 . 50923 1 90 . 1 . 1 15 15 G H1 H 1 12.7752 0.0000 . 1 . . . . . 15 G H1 . 50923 1 91 . 1 . 1 15 15 G H1' H 1 5.6727 0.0000 . 1 . . . . . 15 G H1' . 50923 1 92 . 1 . 1 15 15 G H3' H 1 4.3601 0.0000 . 1 . . . . . 15 G H3' . 50923 1 93 . 1 . 1 15 15 G H8 H 1 7.1878 0.0000 . 1 . . . . . 15 G H8 . 50923 1 94 . 1 . 1 15 15 G C8 C 13 135.9737 0.0000 . 1 . . . . . 15 G C8 . 50923 1 95 . 1 . 1 16 16 G H1 H 1 13.1488 0.0000 . 1 . . . . . 16 G H1 . 50923 1 96 . 1 . 1 16 16 G H1' H 1 5.7056 0.0000 . 1 . . . . . 16 G H1' . 50923 1 97 . 1 . 1 16 16 G H2' H 1 4.5503 0.0000 . 1 . . . . . 16 G H2' . 50923 1 98 . 1 . 1 16 16 G H3' H 1 4.4605 0.0000 . 1 . . . . . 16 G H3' . 50923 1 99 . 1 . 1 16 16 G H8 H 1 7.1841 0.0000 . 1 . . . . . 16 G H8 . 50923 1 100 . 1 . 1 16 16 G C8 C 13 135.9958 0.0000 . 1 . . . . . 16 G C8 . 50923 1 101 . 1 . 1 17 17 C H1' H 1 5.4654 0.0000 . 1 . . . . . 17 C H1' . 50923 1 102 . 1 . 1 17 17 C H2' H 1 4.5473 0.0000 . 1 . . . . . 17 C H2' . 50923 1 103 . 1 . 1 17 17 C H3' H 1 4.5276 0.0000 . 1 . . . . . 17 C H3' . 50923 1 104 . 1 . 1 17 17 C H5 H 1 5.1848 0.0000 . 1 . . . . . 17 C H5 . 50923 1 105 . 1 . 1 17 17 C H6 H 1 7.5779 0.0000 . 1 . . . . . 17 C H6 . 50923 1 106 . 1 . 1 17 17 C H41 H 1 8.4237 0.0000 . 2 . . . . . 17 C H41 . 50923 1 107 . 1 . 1 17 17 C H42 H 1 6.8381 0.0000 . 2 . . . . . 17 C H42 . 50923 1 108 . 1 . 1 17 17 C C6 C 13 140.7774 0.0000 . 1 . . . . . 17 C C6 . 50923 1 109 . 1 . 1 18 18 A H1' H 1 5.8658 0.0000 . 1 . . . . . 18 A H1' . 50923 1 110 . 1 . 1 18 18 A H2 H 1 6.6671 0.0000 . 1 . . . . . 18 A H2 . 50923 1 111 . 1 . 1 18 18 A H2' H 1 4.5543 0.0000 . 1 . . . . . 18 A H2' . 50923 1 112 . 1 . 1 18 18 A H3' H 1 4.7056 0.0000 . 1 . . . . . 18 A H3' . 50923 1 113 . 1 . 1 18 18 A H8 H 1 7.9745 0.0000 . 1 . . . . . 18 A H8 . 50923 1 114 . 1 . 1 18 18 A C2 C 13 152.0007 0.0000 . 1 . . . . . 18 A C2 . 50923 1 115 . 1 . 1 18 18 A C8 C 13 139.5377 0.0000 . 1 . . . . . 18 A C8 . 50923 1 116 . 1 . 1 19 19 A H1' H 1 5.9164 0.0000 . 1 . . . . . 19 A H1' . 50923 1 117 . 1 . 1 19 19 A H2 H 1 7.7371 0.0000 . 1 . . . . . 19 A H2 . 50923 1 118 . 1 . 1 19 19 A H8 H 1 7.8841 0.0000 . 1 . . . . . 19 A H8 . 50923 1 119 . 1 . 1 19 19 A C2 C 13 153.8823 0.0000 . 1 . . . . . 19 A C2 . 50923 1 120 . 1 . 1 19 19 A C8 C 13 139.2056 0.0000 . 1 . . . . . 19 A C8 . 50923 1 121 . 1 . 1 20 20 C H1' H 1 5.3766 0.0000 . 1 . . . . . 20 C H1' . 50923 1 122 . 1 . 1 20 20 C H2' H 1 4.3148 0.0000 . 1 . . . . . 20 C H2' . 50923 1 123 . 1 . 1 20 20 C H5 H 1 5.1921 0.0000 . 1 . . . . . 20 C H5 . 50923 1 124 . 1 . 1 20 20 C H6 H 1 7.4922 0.0000 . 1 . . . . . 20 C H6 . 50923 1 125 . 1 . 1 20 20 C H41 H 1 8.4180 0.0000 . 2 . . . . . 20 C H41 . 50923 1 126 . 1 . 1 20 20 C H42 H 1 6.9401 0.0000 . 2 . . . . . 20 C H42 . 50923 1 127 . 1 . 1 20 20 C C6 C 13 140.5781 0.0000 . 1 . . . . . 20 C C6 . 50923 1 128 . 1 . 1 21 21 C H1' H 1 5.5162 0.0000 . 1 . . . . . 21 C H1' . 50923 1 129 . 1 . 1 21 21 C H2' H 1 4.2566 0.0000 . 1 . . . . . 21 C H2' . 50923 1 130 . 1 . 1 21 21 C H3' H 1 4.4751 0.0000 . 1 . . . . . 21 C H3' . 50923 1 131 . 1 . 1 21 21 C H5 H 1 5.4201 0.0000 . 1 . . . . . 21 C H5 . 50923 1 132 . 1 . 1 21 21 C H6 H 1 7.7620 0.0000 . 1 . . . . . 21 C H6 . 50923 1 133 . 1 . 1 21 21 C H41 H 1 8.5031 0.0000 . 2 . . . . . 21 C H41 . 50923 1 134 . 1 . 1 21 21 C H42 H 1 6.8132 0.0000 . 2 . . . . . 21 C H42 . 50923 1 135 . 1 . 1 21 21 C C6 C 13 141.5203 0.0000 . 1 . . . . . 21 C C6 . 50923 1 136 . 1 . 1 22 22 C H1' H 1 5.7686 0.0000 . 1 . . . . . 22 C H1' . 50923 1 137 . 1 . 1 22 22 C H2' H 1 4.0067 0.0000 . 1 . . . . . 22 C H2' . 50923 1 138 . 1 . 1 22 22 C H3' H 1 4.1747 0.0000 . 1 . . . . . 22 C H3' . 50923 1 139 . 1 . 1 22 22 C H5 H 1 5.4974 0.0000 . 1 . . . . . 22 C H5 . 50923 1 140 . 1 . 1 22 22 C H6 H 1 7.6833 0.0000 . 1 . . . . . 22 C H6 . 50923 1 141 . 1 . 1 22 22 C C6 C 13 141.7196 0.0000 . 1 . . . . . 22 C C6 . 50923 1 stop_ save_