################################### # 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 50922 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name RNA91 _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-1H NOESY' . . . 50922 1 2 '2D 1H-13C HMQC' . . . 50922 1 3 '2D 1H-1H TOCSY' . . . 50922 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 . . 50922 1 2 $software_2 . . 50922 1 3 $software_3 . . 50922 1 4 $software_4 . . 50922 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 5.8151 0.0000 . 1 . . . . . 1 G H1' . 50922 1 2 . 1 . 1 1 1 G H2' H 1 4.9409 0.0000 . 1 . . . . . 1 G H2' . 50922 1 3 . 1 . 1 1 1 G H3' H 1 4.5567 0.0000 . 1 . . . . . 1 G H3' . 50922 1 4 . 1 . 1 1 1 G H8 H 1 8.1408 0.0000 . 1 . . . . . 1 G H8 . 50922 1 5 . 1 . 1 1 1 G C8 C 13 139.1358 0.0000 . 1 . . . . . 1 G C8 . 50922 1 6 . 1 . 1 2 2 G H1 H 1 13.3951 0.0000 . 1 . . . . . 2 G H1 . 50922 1 7 . 1 . 1 2 2 G H1' H 1 5.9204 0.0000 . 1 . . . . . 2 G H1' . 50922 1 8 . 1 . 1 2 2 G H2' H 1 4.6239 0.0000 . 1 . . . . . 2 G H2' . 50922 1 9 . 1 . 1 2 2 G H3' H 1 4.5423 0.0000 . 1 . . . . . 2 G H3' . 50922 1 10 . 1 . 1 2 2 G H8 H 1 7.6463 0.0000 . 1 . . . . . 2 G H8 . 50922 1 11 . 1 . 1 2 2 G C8 C 13 136.9717 0.0000 . 1 . . . . . 2 G C8 . 50922 1 12 . 1 . 1 3 3 C H1' H 1 5.7710 0.0000 . 1 . . . . . 3 C H1' . 50922 1 13 . 1 . 1 3 3 C H3' H 1 4.4277 0.0000 . 1 . . . . . 3 C H3' . 50922 1 14 . 1 . 1 3 3 C H5 H 1 5.2770 0.0000 . 1 . . . . . 3 C H5 . 50922 1 15 . 1 . 1 3 3 C H6 H 1 7.6636 0.0000 . 1 . . . . . 3 C H6 . 50922 1 16 . 1 . 1 3 3 C H41 H 1 8.5668 0.0000 . 2 . . . . . 3 C H41 . 50922 1 17 . 1 . 1 3 3 C H42 H 1 6.8985 0.0000 . 2 . . . . . 3 C H42 . 50922 1 18 . 1 . 1 3 3 C C6 C 13 141.1453 0.0000 . 1 . . . . . 3 C C6 . 50922 1 19 . 1 . 1 4 4 U H1' H 1 5.5614 0.0000 . 1 . . . . . 4 U H1' . 50922 1 20 . 1 . 1 4 4 U H3 H 1 14.0134 0.0000 . 1 . . . . . 4 U H3 . 50922 1 21 . 1 . 1 4 4 U H3' H 1 4.4576 0.0000 . 1 . . . . . 4 U H3' . 50922 1 22 . 1 . 1 4 4 U H5 H 1 5.4506 0.0000 . 1 . . . . . 4 U H5 . 50922 1 23 . 1 . 1 4 4 U H6 H 1 7.8627 0.0000 . 1 . . . . . 4 U H6 . 50922 1 24 . 1 . 1 4 4 U C6 C 13 141.8968 0.0000 . 1 . . . . . 4 U C6 . 50922 1 25 . 1 . 1 5 5 U H1' H 1 5.5991 0.0000 . 1 . . . . . 5 U H1' . 50922 1 26 . 1 . 1 5 5 U H2' H 1 4.5845 0.0000 . 1 . . . . . 5 U H2' . 50922 1 27 . 1 . 1 5 5 U H3 H 1 13.1243 0.0000 . 1 . . . . . 5 U H3 . 50922 1 28 . 1 . 1 5 5 U H3' H 1 4.5777 0.0000 . 1 . . . . . 5 U H3' . 50922 1 29 . 1 . 1 5 5 U H5 H 1 5.5959 0.0000 . 1 . . . . . 5 U H5 . 50922 1 30 . 1 . 1 5 5 U H6 H 1 7.9541 0.0000 . 1 . . . . . 5 U H6 . 50922 1 31 . 1 . 1 5 5 U C6 C 13 141.9341 0.0000 . 1 . . . . . 5 U C6 . 50922 1 32 . 1 . 1 6 6 G H1 H 1 11.9558 0.0000 . 1 . . . . . 6 G H1 . 50922 1 33 . 1 . 1 6 6 G H1' H 1 5.7448 0.0000 . 1 . . . . . 6 G H1' . 50922 1 34 . 1 . 1 6 6 G H2' H 1 4.5906 0.0000 . 1 . . . . . 6 G H2' . 50922 1 35 . 1 . 1 6 6 G H8 H 1 7.7180 0.0000 . 1 . . . . . 6 G H8 . 50922 1 36 . 1 . 1 6 6 G C8 C 13 136.3747 0.0000 . 1 . . . . . 6 G C8 . 50922 1 37 . 1 . 1 7 7 G H1 H 1 13.1691 0.0000 . 1 . . . . . 7 G H1 . 50922 1 38 . 1 . 1 7 7 G H1' H 1 5.6441 0.0000 . 1 . . . . . 7 G H1' . 50922 1 39 . 1 . 1 7 7 G H2' H 1 4.4603 0.0000 . 1 . . . . . 7 G H2' . 50922 1 40 . 1 . 1 7 7 G H3' H 1 4.4524 0.0000 . 1 . . . . . 7 G H3' . 50922 1 41 . 1 . 1 7 7 G H8 H 1 7.2262 0.0000 . 1 . . . . . 7 G H8 . 50922 1 42 . 1 . 1 7 7 G C8 C 13 135.9083 0.0000 . 1 . . . . . 7 G C8 . 50922 1 43 . 1 . 1 8 8 C H1' H 1 5.4931 0.0000 . 1 . . . . . 8 C H1' . 50922 1 44 . 1 . 1 8 8 C H2' H 1 4.3952 0.0000 . 1 . . . . . 8 C H2' . 50922 1 45 . 1 . 1 8 8 C H3' H 1 4.4511 0.0000 . 1 . . . . . 8 C H3' . 50922 1 46 . 1 . 1 8 8 C H5 H 1 5.1296 0.0000 . 1 . . . . . 8 C H5 . 50922 1 47 . 1 . 1 8 8 C H6 H 1 7.5851 0.0000 . 1 . . . . . 8 C H6 . 50922 1 48 . 1 . 1 8 8 C H41 H 1 8.4997 0.0000 . 2 . . . . . 8 C H41 . 50922 1 49 . 1 . 1 8 8 C H42 H 1 6.8657 0.0000 . 2 . . . . . 8 C H42 . 50922 1 50 . 1 . 1 8 8 C C6 C 13 140.8894 0.0000 . 1 . . . . . 8 C C6 . 50922 1 51 . 1 . 1 9 9 U H1' H 1 5.6385 0.0000 . 1 . . . . . 9 U H1' . 50922 1 52 . 1 . 1 9 9 U H2' H 1 4.4346 0.0000 . 1 . . . . . 9 U H2' . 50922 1 53 . 1 . 1 9 9 U H3 H 1 13.4450 0.0000 . 1 . . . . . 9 U H3 . 50922 1 54 . 1 . 1 9 9 U H5 H 1 5.3841 0.0000 . 1 . . . . . 9 U H5 . 50922 1 55 . 1 . 1 9 9 U H6 H 1 7.7280 0.0000 . 1 . . . . . 9 U H6 . 50922 1 56 . 1 . 1 9 9 U C6 C 13 140.6842 0.0000 . 1 . . . . . 9 U C6 . 50922 1 57 . 1 . 1 10 10 G H1' H 1 5.6913 0.0000 . 1 . . . . . 10 G H1' . 50922 1 58 . 1 . 1 10 10 G H2' H 1 4.4043 0.0000 . 1 . . . . . 10 G H2' . 50922 1 59 . 1 . 1 10 10 G H3' H 1 4.6157 0.0000 . 1 . . . . . 10 G H3' . 50922 1 60 . 1 . 1 10 10 G H8 H 1 7.5420 0.0000 . 1 . . . . . 10 G H8 . 50922 1 61 . 1 . 1 10 10 G C8 C 13 136.6545 0.0000 . 1 . . . . . 10 G C8 . 50922 1 62 . 1 . 1 11 11 A H1' H 1 5.6951 0.0000 . 1 . . . . . 11 A H1' . 50922 1 63 . 1 . 1 11 11 A H2 H 1 7.9029 0.0000 . 1 . . . . . 11 A H2 . 50922 1 64 . 1 . 1 11 11 A H2' H 1 4.6728 0.0000 . 1 . . . . . 11 A H2' . 50922 1 65 . 1 . 1 11 11 A H3' H 1 4.4497 0.0000 . 1 . . . . . 11 A H3' . 50922 1 66 . 1 . 1 11 11 A H8 H 1 8.2257 0.0000 . 1 . . . . . 11 A H8 . 50922 1 67 . 1 . 1 11 11 A C2 C 13 154.4356 0.0000 . 1 . . . . . 11 A C2 . 50922 1 68 . 1 . 1 11 11 A C8 C 13 141.8222 0.0000 . 1 . . . . . 11 A C8 . 50922 1 69 . 1 . 1 12 12 G H1' H 1 5.1608 0.0000 . 1 . . . . . 12 G H1' . 50922 1 70 . 1 . 1 12 12 G H2' H 1 4.2075 0.0000 . 1 . . . . . 12 G H2' . 50922 1 71 . 1 . 1 12 12 G H3' H 1 4.4453 0.0000 . 1 . . . . . 12 G H3' . 50922 1 72 . 1 . 1 12 12 G H8 H 1 7.5015 0.0000 . 1 . . . . . 12 G H8 . 50922 1 73 . 1 . 1 12 12 G C8 C 13 137.5500 0.0000 . 1 . . . . . 12 G C8 . 50922 1 74 . 1 . 1 13 13 A H1' H 1 6.0707 0.0000 . 1 . . . . . 13 A H1' . 50922 1 75 . 1 . 1 13 13 A H2 H 1 8.1831 0.0000 . 1 . . . . . 13 A H2 . 50922 1 76 . 1 . 1 13 13 A H2' H 1 4.5866 0.0000 . 1 . . . . . 13 A H2' . 50922 1 77 . 1 . 1 13 13 A H3' H 1 4.9506 0.0000 . 1 . . . . . 13 A H3' . 50922 1 78 . 1 . 1 13 13 A H8 H 1 8.0434 0.0000 . 1 . . . . . 13 A H8 . 50922 1 79 . 1 . 1 13 13 A C2 C 13 155.4573 0.0000 . 1 . . . . . 13 A C2 . 50922 1 80 . 1 . 1 13 13 A C8 C 13 140.4230 0.0000 . 1 . . . . . 13 A C8 . 50922 1 81 . 1 . 1 14 14 A H1' H 1 4.5099 0.0000 . 1 . . . . . 14 A H1' . 50922 1 82 . 1 . 1 14 14 A H2 H 1 7.4190 0.0000 . 1 . . . . . 14 A H2 . 50922 1 83 . 1 . 1 14 14 A H8 H 1 8.3049 0.0000 . 1 . . . . . 14 A H8 . 50922 1 84 . 1 . 1 14 14 A C2 C 13 153.0637 0.0000 . 1 . . . . . 14 A C2 . 50922 1 85 . 1 . 1 14 14 A C8 C 13 140.6096 0.0000 . 1 . . . . . 14 A C8 . 50922 1 86 . 1 . 1 15 15 G H1 H 1 13.3327 0.0000 . 1 . . . . . 15 G H1 . 50922 1 87 . 1 . 1 15 15 G H1' H 1 5.6915 0.0000 . 1 . . . . . 15 G H1' . 50922 1 88 . 1 . 1 15 15 G H2' H 1 4.4946 0.0000 . 1 . . . . . 15 G H2' . 50922 1 89 . 1 . 1 15 15 G H3' H 1 4.3305 0.0000 . 1 . . . . . 15 G H3' . 50922 1 90 . 1 . 1 15 15 G H8 H 1 7.2928 0.0000 . 1 . . . . . 15 G H8 . 50922 1 91 . 1 . 1 15 15 G C8 C 13 135.8523 0.0000 . 1 . . . . . 15 G C8 . 50922 1 92 . 1 . 1 16 16 C H1' H 1 5.5053 0.0000 . 1 . . . . . 16 C H1' . 50922 1 93 . 1 . 1 16 16 C H2' H 1 4.4041 0.0000 . 1 . . . . . 16 C H2' . 50922 1 94 . 1 . 1 16 16 C H5 H 1 5.1668 0.0000 . 1 . . . . . 16 C H5 . 50922 1 95 . 1 . 1 16 16 C H6 H 1 7.5956 0.0000 . 1 . . . . . 16 C H6 . 50922 1 96 . 1 . 1 16 16 C H41 H 1 8.5254 0.0000 . 2 . . . . . 16 C H41 . 50922 1 97 . 1 . 1 16 16 C H42 H 1 6.7943 0.0000 . 2 . . . . . 16 C H42 . 50922 1 98 . 1 . 1 16 16 C C6 C 13 140.8894 0.0000 . 1 . . . . . 16 C C6 . 50922 1 99 . 1 . 1 17 17 C H1' H 1 5.4476 0.0000 . 1 . . . . . 17 C H1' . 50922 1 100 . 1 . 1 17 17 C H2' H 1 4.5287 0.0000 . 1 . . . . . 17 C H2' . 50922 1 101 . 1 . 1 17 17 C H5 H 1 5.5209 0.0000 . 1 . . . . . 17 C H5 . 50922 1 102 . 1 . 1 17 17 C H6 H 1 7.6833 0.0000 . 1 . . . . . 17 C H6 . 50922 1 103 . 1 . 1 17 17 C H41 H 1 8.3287 0.0000 . 2 . . . . . 17 C H41 . 50922 1 104 . 1 . 1 17 17 C H42 H 1 6.8054 0.0000 . 2 . . . . . 17 C H42 . 50922 1 105 . 1 . 1 17 17 C C6 C 13 140.8302 0.0000 . 1 . . . . . 17 C C6 . 50922 1 106 . 1 . 1 18 18 A H1' H 1 5.8436 0.0000 . 1 . . . . . 18 A H1' . 50922 1 107 . 1 . 1 18 18 A H2 H 1 6.6186 0.0000 . 1 . . . . . 18 A H2 . 50922 1 108 . 1 . 1 18 18 A H2' H 1 4.4954 0.0000 . 1 . . . . . 18 A H2' . 50922 1 109 . 1 . 1 18 18 A H8 H 1 7.9803 0.0000 . 1 . . . . . 18 A H8 . 50922 1 110 . 1 . 1 18 18 A C2 C 13 151.9837 0.0000 . 1 . . . . . 18 A C2 . 50922 1 111 . 1 . 1 18 18 A C8 C 13 139.6319 0.0000 . 1 . . . . . 18 A C8 . 50922 1 112 . 1 . 1 19 19 A H1' H 1 5.8531 0.0000 . 1 . . . . . 19 A H1' . 50922 1 113 . 1 . 1 19 19 A H2 H 1 7.3579 0.0000 . 1 . . . . . 19 A H2 . 50922 1 114 . 1 . 1 19 19 A H2' H 1 4.4286 0.0000 . 1 . . . . . 19 A H2' . 50922 1 115 . 1 . 1 19 19 A H8 H 1 7.7473 0.0000 . 1 . . . . . 19 A H8 . 50922 1 116 . 1 . 1 19 19 A C2 C 13 153.0053 0.0000 . 1 . . . . . 19 A C2 . 50922 1 117 . 1 . 1 19 19 A C8 C 13 139.1731 0.0000 . 1 . . . . . 19 A C8 . 50922 1 118 . 1 . 1 20 20 G H1 H 1 13.4303 0.0000 . 1 . . . . . 20 G H1 . 50922 1 119 . 1 . 1 20 20 G H1' H 1 5.5796 0.0000 . 1 . . . . . 20 G H1' . 50922 1 120 . 1 . 1 20 20 G H8 H 1 7.1538 0.0000 . 1 . . . . . 20 G H8 . 50922 1 121 . 1 . 1 20 20 G C8 C 13 135.6715 0.0000 . 1 . . . . . 20 G C8 . 50922 1 122 . 1 . 1 21 21 C H1' H 1 5.5142 0.0000 . 1 . . . . . 21 C H1' . 50922 1 123 . 1 . 1 21 21 C H2' H 1 4.2565 0.0000 . 1 . . . . . 21 C H2' . 50922 1 124 . 1 . 1 21 21 C H3' H 1 4.4201 0.0000 . 1 . . . . . 21 C H3' . 50922 1 125 . 1 . 1 21 21 C H5 H 1 5.1415 0.0000 . 1 . . . . . 21 C H5 . 50922 1 126 . 1 . 1 21 21 C H6 H 1 7.5927 0.0000 . 1 . . . . . 21 C H6 . 50922 1 127 . 1 . 1 21 21 C H41 H 1 8.5628 0.0000 . 2 . . . . . 21 C H41 . 50922 1 128 . 1 . 1 21 21 C H42 H 1 6.8591 0.0000 . 2 . . . . . 21 C H42 . 50922 1 129 . 1 . 1 21 21 C C6 C 13 140.8265 0.0000 . 1 . . . . . 21 C C6 . 50922 1 130 . 1 . 1 22 22 C H1' H 1 5.7777 0.0000 . 1 . . . . . 22 C H1' . 50922 1 131 . 1 . 1 22 22 C H2' H 1 4.0112 0.0000 . 1 . . . . . 22 C H2' . 50922 1 132 . 1 . 1 22 22 C H3' H 1 4.1673 0.0000 . 1 . . . . . 22 C H3' . 50922 1 133 . 1 . 1 22 22 C H5 H 1 5.5054 0.0000 . 1 . . . . . 22 C H5 . 50922 1 134 . 1 . 1 22 22 C H6 H 1 7.6615 0.0000 . 1 . . . . . 22 C H6 . 50922 1 135 . 1 . 1 22 22 C H41 H 1 8.3304 0.0000 . 2 . . . . . 22 C H41 . 50922 1 136 . 1 . 1 22 22 C H42 H 1 6.8017 0.0000 . 2 . . . . . 22 C H42 . 50922 1 137 . 1 . 1 22 22 C C6 C 13 141.0202 0.0000 . 1 . . . . . 22 C C6 . 50922 1 stop_ save_