################################### # 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 17423 _Assigned_chem_shift_list.ID 1 _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 $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.003 _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' . . . 17423 1 2 '2D 1H-1H TOCSY' . . . 17423 1 3 '2D DQF-COSY' . . . 17423 1 5 '2D 1H-13C HSQC' . . . 17423 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_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.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 DC H1' H 1 5.7577 0.003 . 1 . . . A 1 DC H1' . 17423 1 2 . 1 1 1 1 DC H2' H 1 2.4111 0.003 . 2 . . . A 1 DC H2' . 17423 1 3 . 1 1 1 1 DC H2'' H 1 1.9679 0.003 . 2 . . . A 1 DC H2'' . 17423 1 4 . 1 1 1 1 DC H5 H 1 5.8885 0.003 . 1 . . . A 1 DC H5 . 17423 1 5 . 1 1 1 1 DC H6 H 1 7.6223 0.003 . 1 . . . A 1 DC H6 . 17423 1 6 . 1 1 1 1 DC H41 H 1 8.1555 0.003 . 2 . . . A 1 DC H41 . 17423 1 7 . 1 1 1 1 DC H42 H 1 6.2986 0.003 . 2 . . . A 1 DC H42 . 17423 1 8 . 1 1 2 2 DG H1 H 1 13.0201 0.003 . 1 . . . A 2 DG H1 . 17423 1 9 . 1 1 2 2 DG H1' H 1 5.9118 0.003 . 1 . . . A 2 DG H1' . 17423 1 10 . 1 1 2 2 DG H2' H 1 2.6682 0.003 . 2 . . . A 2 DG H2' . 17423 1 11 . 1 1 2 2 DG H2'' H 1 2.7570 0.003 . 2 . . . A 2 DG H2'' . 17423 1 12 . 1 1 2 2 DG H3' H 1 4.9788 0.003 . 1 . . . A 2 DG H3' . 17423 1 13 . 1 1 2 2 DG H8 H 1 7.9570 0.003 . 1 . . . A 2 DG H8 . 17423 1 14 . 1 1 3 3 DC H1' H 1 5.6478 0.003 . 1 . . . A 3 DC H1' . 17423 1 15 . 1 1 3 3 DC H2' H 1 2.0958 0.003 . 2 . . . A 3 DC H2' . 17423 1 16 . 1 1 3 3 DC H2'' H 1 2.4421 0.003 . 2 . . . A 3 DC H2'' . 17423 1 17 . 1 1 3 3 DC H5 H 1 5.4326 0.003 . 1 . . . A 3 DC H5 . 17423 1 18 . 1 1 3 3 DC H6 H 1 7.3818 0.003 . 1 . . . A 3 DC H6 . 17423 1 19 . 1 1 3 3 DC H41 H 1 8.3176 0.003 . 2 . . . A 3 DC H41 . 17423 1 20 . 1 1 3 3 DC H42 H 1 6.4402 0.003 . 2 . . . A 3 DC H42 . 17423 1 21 . 1 1 4 4 DA H1' H 1 6.2482 0.003 . 1 . . . A 4 DA H1' . 17423 1 22 . 1 1 4 4 DA H2 H 1 7.6259 0.003 . 1 . . . A 4 DA H2 . 17423 1 23 . 1 1 4 4 DA H2' H 1 2.6767 0.003 . 2 . . . A 4 DA H2' . 17423 1 24 . 1 1 4 4 DA H2'' H 1 2.9412 0.003 . 2 . . . A 4 DA H2'' . 17423 1 25 . 1 1 4 4 DA H3' H 1 5.0119 0.003 . 1 . . . A 4 DA H3' . 17423 1 26 . 1 1 4 4 DA H8 H 1 8.3075 0.003 . 1 . . . A 4 DA H8 . 17423 1 27 . 1 1 5 5 DT H1' H 1 5.7264 0.003 . 1 . . . A 5 DT H1' . 17423 1 28 . 1 1 5 5 DT H2' H 1 1.9907 0.003 . 2 . . . A 5 DT H2' . 17423 1 29 . 1 1 5 5 DT H2'' H 1 2.4089 0.003 . 2 . . . A 5 DT H2'' . 17423 1 30 . 1 1 5 5 DT H3 H 1 13.4086 0.003 . 1 . . . A 5 DT H3 . 17423 1 31 . 1 1 5 5 DT H3' H 1 5.0135 0.003 . 1 . . . A 5 DT H3' . 17423 1 32 . 1 1 5 5 DT H6 H 1 7.0776 0.003 . 1 . . . A 5 DT H6 . 17423 1 33 . 1 1 5 5 DT H71 H 1 1.4339 0.003 . 1 . . . A 5 DT H71 . 17423 1 34 . 1 1 5 5 DT H72 H 1 1.4339 0.003 . 1 . . . A 5 DT H71 . 17423 1 35 . 1 1 5 5 DT H73 H 1 1.4339 0.003 . 1 . . . A 5 DT H71 . 17423 1 36 . 1 1 6 6 DG H1 H 1 12.4951 0.003 . 1 . . . A 6 DG H1 . 17423 1 37 . 1 1 6 6 DG H1' H 1 5.8216 0.003 . 1 . . . A 6 DG H1' . 17423 1 38 . 1 1 6 6 DG H2' H 1 2.5893 0.003 . 2 . . . A 6 DG H2' . 17423 1 39 . 1 1 6 6 DG H2'' H 1 2.6412 0.003 . 2 . . . A 6 DG H2'' . 17423 1 40 . 1 1 6 6 DG H3' H 1 4.9471 0.003 . 1 . . . A 6 DG H3' . 17423 1 41 . 1 1 6 6 DG H8 H 1 7.7976 0.003 . 1 . . . A 6 DG H8 . 17423 1 42 . 1 1 7 7 DC H1' H 1 5.8546 0.003 . 1 . . . A 7 DC H1' . 17423 1 43 . 1 1 7 7 DC H2' H 1 2.0029 0.003 . 2 . . . A 7 DC H2' . 17423 1 44 . 1 1 7 7 DC H2'' H 1 2.4393 0.003 . 2 . . . A 7 DC H2'' . 17423 1 45 . 1 1 7 7 DC H5 H 1 5.2230 0.003 . 1 . . . A 7 DC H5 . 17423 1 46 . 1 1 7 7 DC H6 H 1 7.3548 0.003 . 1 . . . A 7 DC H6 . 17423 1 47 . 1 1 7 7 DC H41 H 1 8.0911 0.003 . 2 . . . A 7 DC H41 . 17423 1 48 . 1 1 7 7 DC H42 H 1 6.4365 0.003 . 2 . . . A 7 DC H42 . 17423 1 49 . 1 1 8 8 DT H1' H 1 5.6113 0.003 . 1 . . . A 8 DT H1' . 17423 1 50 . 1 1 8 8 DT H2' H 1 2.1217 0.003 . 2 . . . A 8 DT H2' . 17423 1 51 . 1 1 8 8 DT H2'' H 1 2.4446 0.003 . 2 . . . A 8 DT H2'' . 17423 1 52 . 1 1 8 8 DT H3 H 1 13.6224 0.003 . 1 . . . A 8 DT H3 . 17423 1 53 . 1 1 8 8 DT H6 H 1 7.3752 0.003 . 1 . . . A 8 DT H6 . 17423 1 54 . 1 1 8 8 DT H71 H 1 1.6137 0.003 . 1 . . . A 8 DT H71 . 17423 1 55 . 1 1 8 8 DT H72 H 1 1.6137 0.003 . 1 . . . A 8 DT H71 . 17423 1 56 . 1 1 8 8 DT H73 H 1 1.6137 0.003 . 1 . . . A 8 DT H71 . 17423 1 57 . 1 1 9 9 DA H1' H 1 6.1564 0.003 . 1 . . . A 9 DA H1' . 17423 1 58 . 1 1 9 9 DA H2 H 1 7.4362 0.003 . 1 . . . A 9 DA H2 . 17423 1 59 . 1 1 9 9 DA H2' H 1 2.7076 0.003 . 2 . . . A 9 DA H2' . 17423 1 60 . 1 1 9 9 DA H2'' H 1 2.8396 0.003 . 2 . . . A 9 DA H2'' . 17423 1 61 . 1 1 9 9 DA H3' H 1 5.0156 0.003 . 1 . . . A 9 DA H3' . 17423 1 62 . 1 1 9 9 DA H8 H 1 8.2835 0.003 . 1 . . . A 9 DA H8 . 17423 1 63 . 1 1 10 10 DC H1' H 1 5.5664 0.003 . 1 . . . A 10 DC H1' . 17423 1 64 . 1 1 10 10 DC H2' H 1 1.9045 0.003 . 2 . . . A 10 DC H2' . 17423 1 65 . 1 1 10 10 DC H2'' H 1 2.2891 0.003 . 2 . . . A 10 DC H2'' . 17423 1 66 . 1 1 10 10 DC H5 H 1 5.2908 0.003 . 1 . . . A 10 DC H5 . 17423 1 67 . 1 1 10 10 DC H6 H 1 7.2508 0.003 . 1 . . . A 10 DC H6 . 17423 1 68 . 1 1 10 10 DC H41 H 1 8.1648 0.003 . 2 . . . A 10 DC H41 . 17423 1 69 . 1 1 10 10 DC H42 H 1 6.5335 0.003 . 2 . . . A 10 DC H42 . 17423 1 70 . 1 1 11 11 DG H1 H 1 13.0356 0.003 . 1 . . . A 11 DG H1 . 17423 1 71 . 1 1 11 11 DG H1' H 1 5.9248 0.003 . 1 . . . A 11 DG H1' . 17423 1 72 . 1 1 11 11 DG H2' H 1 2.5900 0.003 . 2 . . . A 11 DG H2' . 17423 1 73 . 1 1 11 11 DG H2'' H 1 2.7070 0.003 . 2 . . . A 11 DG H2'' . 17423 1 74 . 1 1 11 11 DG H3' H 1 4.9504 0.003 . 1 . . . A 11 DG H3' . 17423 1 75 . 1 1 11 11 DG H8 H 1 7.8480 0.003 . 1 . . . A 11 DG H8 . 17423 1 76 . 1 1 12 12 DC H1' H 1 6.1582 0.003 . 1 . . . A 12 DC H1' . 17423 1 77 . 1 1 12 12 DC H2' H 1 2.1701 0.003 . 2 . . . A 12 DC H2' . 17423 1 78 . 1 1 12 12 DC H2'' H 1 1.8805 0.003 . 2 . . . A 12 DC H2'' . 17423 1 79 . 1 1 12 12 DC H5 H 1 5.4004 0.003 . 1 . . . A 12 DC H5 . 17423 1 80 . 1 1 12 12 DC H6 H 1 7.4094 0.003 . 1 . . . A 12 DC H6 . 17423 1 81 . 1 1 12 12 DC H41 H 1 8.1286 0.003 . 2 . . . A 12 DC H41 . 17423 1 82 . 1 1 12 12 DC H42 H 1 6.4557 0.003 . 2 . . . A 12 DC H42 . 17423 1 83 . 2 2 1 1 DG H1 H 1 12.7460 0.003 . 1 . . . A 13 DG H1 . 17423 1 84 . 2 2 1 1 DG H1' H 1 5.9818 0.003 . 1 . . . A 13 DG H1' . 17423 1 85 . 2 2 1 1 DG H2'' H 1 2.7844 0.003 . 2 . . . A 13 DG H2'' . 17423 1 86 . 2 2 1 1 DG H8 H 1 7.9312 0.003 . 1 . . . A 13 DG H8 . 17423 1 87 . 2 2 2 2 DC H1' H 1 5.7559 0.003 . 1 . . . A 14 DC H1' . 17423 1 88 . 2 2 2 2 DC H2' H 1 2.1363 0.003 . 2 . . . A 14 DC H2' . 17423 1 89 . 2 2 2 2 DC H2'' H 1 2.4569 0.003 . 2 . . . A 14 DC H2'' . 17423 1 90 . 2 2 2 2 DC H5 H 1 5.3668 0.003 . 1 . . . A 14 DC H5 . 17423 1 91 . 2 2 2 2 DC H6 H 1 7.4059 0.003 . 1 . . . A 14 DC H6 . 17423 1 92 . 2 2 2 2 DC H41 H 1 8.4119 0.003 . 2 . . . A 14 DC H41 . 17423 1 93 . 2 2 2 2 DC H42 H 1 6.5139 0.003 . 2 . . . A 14 DC H42 . 17423 1 94 . 2 2 3 3 DG H1 H 1 12.8069 0.003 . 1 . . . A 15 DG H1 . 17423 1 95 . 2 2 3 3 DG H1' H 1 5.9715 0.003 . 1 . . . A 15 DG H1' . 17423 1 96 . 2 2 3 3 DG H2' H 1 2.6236 0.003 . 2 . . . A 15 DG H2' . 17423 1 97 . 2 2 3 3 DG H2'' H 1 2.7763 0.003 . 2 . . . A 15 DG H2'' . 17423 1 98 . 2 2 3 3 DG H3' H 1 4.9782 0.003 . 1 . . . A 15 DG H3' . 17423 1 99 . 2 2 3 3 DG H8 H 1 7.9088 0.003 . 1 . . . A 15 DG H8 . 17423 1 100 . 2 2 4 4 DT H1' H 1 5.5801 0.003 . 1 . . . A 16 DT H1' . 17423 1 101 . 2 2 4 4 DT H2' H 1 2.0165 0.003 . 2 . . . A 16 DT H2' . 17423 1 102 . 2 2 4 4 DT H2'' H 1 2.3555 0.003 . 2 . . . A 16 DT H2'' . 17423 1 103 . 2 2 4 4 DT H3 H 1 13.4985 0.003 . 1 . . . A 16 DT H3 . 17423 1 104 . 2 2 4 4 DT H3' H 1 4.9765 0.003 . 1 . . . A 16 DT H3' . 17423 1 105 . 2 2 4 4 DT H6 H 1 7.1900 0.003 . 1 . . . A 16 DT H6 . 17423 1 106 . 2 2 4 4 DT H71 H 1 1.4954 0.003 . 1 . . . A 16 DT H71 . 17423 1 107 . 2 2 4 4 DT H72 H 1 1.4954 0.003 . 1 . . . A 16 DT H71 . 17423 1 108 . 2 2 4 4 DT H73 H 1 1.4954 0.003 . 1 . . . A 16 DT H71 . 17423 1 109 . 2 2 5 5 DA H1' H 1 6.0197 0.003 . 1 . . . A 17 DA H1' . 17423 1 110 . 2 2 5 5 DA H2 H 1 7.3324 0.003 . 1 . . . A 17 DA H2 . 17423 1 111 . 2 2 5 5 DA H2' H 1 2.7025 0.003 . 2 . . . A 17 DA H2' . 17423 1 112 . 2 2 5 5 DA H2'' H 1 2.8789 0.003 . 2 . . . A 17 DA H2'' . 17423 1 113 . 2 2 5 5 DA H3' H 1 5.0306 0.003 . 1 . . . A 17 DA H3' . 17423 1 114 . 2 2 5 5 DA H8 H 1 8.1613 0.003 . 1 . . . A 17 DA H8 . 17423 1 115 . 2 2 6 6 DG H1 H 1 12.7152 0.003 . 1 . . . A 18 DG H1 . 17423 1 116 . 2 2 6 6 DG H1' H 1 5.6869 0.003 . 1 . . . A 18 DG H1' . 17423 1 117 . 2 2 6 6 DG H2' H 1 2.4705 0.003 . 2 . . . A 18 DG H2' . 17423 1 118 . 2 2 6 6 DG H2'' H 1 2.6100 0.003 . 2 . . . A 18 DG H2'' . 17423 1 119 . 2 2 6 6 DG H8 H 1 7.6331 0.003 . 1 . . . A 18 DG H8 . 17423 1 120 . 2 2 7 7 DC H1' H 1 5.6068 0.003 . 1 . . . A 19 DC H1' . 17423 1 121 . 2 2 7 7 DC H2' H 1 2.0143 0.003 . 2 . . . A 19 DC H2' . 17423 1 122 . 2 2 7 7 DC H2'' H 1 2.3946 0.003 . 2 . . . A 19 DC H2'' . 17423 1 123 . 2 2 7 7 DC H5 H 1 5.2360 0.003 . 1 . . . A 19 DC H5 . 17423 1 124 . 2 2 7 7 DC H6 H 1 7.2693 0.003 . 1 . . . A 19 DC H6 . 17423 1 125 . 2 2 7 7 DC H41 H 1 8.1386 0.003 . 2 . . . A 19 DC H41 . 17423 1 126 . 2 2 7 7 DC H42 H 1 6.3016 0.003 . 2 . . . A 19 DC H42 . 17423 1 127 . 2 2 8 8 DA H1' H 1 6.2093 0.003 . 1 . . . A 20 DA H1' . 17423 1 128 . 2 2 8 8 DA H2 H 1 7.5726 0.003 . 1 . . . A 20 DA H2 . 17423 1 129 . 2 2 8 8 DA H2' H 1 2.6348 0.003 . 2 . . . A 20 DA H2' . 17423 1 130 . 2 2 8 8 DA H2'' H 1 2.9137 0.003 . 2 . . . A 20 DA H2'' . 17423 1 131 . 2 2 8 8 DA H3' H 1 4.9793 0.003 . 1 . . . A 20 DA H3' . 17423 1 132 . 2 2 8 8 DA H8 H 1 8.2452 0.003 . 1 . . . A 20 DA H8 . 17423 1 133 . 2 2 9 9 DT H1' H 1 5.7181 0.003 . 1 . . . A 21 DT H1' . 17423 1 134 . 2 2 9 9 DT H2' H 1 1.9768 0.003 . 2 . . . A 21 DT H2' . 17423 1 135 . 2 2 9 9 DT H2'' H 1 2.3638 0.003 . 2 . . . A 21 DT H2'' . 17423 1 136 . 2 2 9 9 DT H3 H 1 13.4863 0.003 . 1 . . . A 21 DT H3 . 17423 1 137 . 2 2 9 9 DT H3' H 1 4.9779 0.003 . 1 . . . A 21 DT H3' . 17423 1 138 . 2 2 9 9 DT H6 H 1 7.0935 0.003 . 1 . . . A 21 DT H6 . 17423 1 139 . 2 2 9 9 DT H71 H 1 1.3968 0.003 . 1 . . . A 21 DT H71 . 17423 1 140 . 2 2 9 9 DT H72 H 1 1.3968 0.003 . 1 . . . A 21 DT H71 . 17423 1 141 . 2 2 9 9 DT H73 H 1 1.3968 0.003 . 1 . . . A 21 DT H71 . 17423 1 142 . 2 2 10 10 DG H1 H 1 12.6218 0.003 . 1 . . . A 22 DG H1 . 17423 1 143 . 2 2 10 10 DG H1' H 1 5.8183 0.003 . 1 . . . A 22 DG H1' . 17423 1 144 . 2 2 10 10 DG H2' H 1 2.5913 0.003 . 2 . . . A 22 DG H2' . 17423 1 145 . 2 2 10 10 DG H2'' H 1 2.6551 0.003 . 2 . . . A 22 DG H2'' . 17423 1 146 . 2 2 10 10 DG H8 H 1 7.8370 0.003 . 1 . . . A 22 DG H8 . 17423 1 147 . 2 2 11 11 DC H1' H 1 5.7682 0.003 . 1 . . . A 23 DC H1' . 17423 1 148 . 2 2 11 11 DC H2' H 1 1.8937 0.003 . 2 . . . A 23 DC H2' . 17423 1 149 . 2 2 11 11 DC H2'' H 1 2.3256 0.003 . 2 . . . A 23 DC H2'' . 17423 1 150 . 2 2 11 11 DC H5 H 1 5.3900 0.003 . 1 . . . A 23 DC H5 . 17423 1 151 . 2 2 11 11 DC H6 H 1 7.3256 0.003 . 1 . . . A 23 DC H6 . 17423 1 152 . 2 2 11 11 DC H41 H 1 8.3946 0.003 . 2 . . . A 23 DC H41 . 17423 1 153 . 2 2 11 11 DC H42 H 1 6.5338 0.003 . 2 . . . A 23 DC H42 . 17423 1 154 . 2 2 12 12 DG H1 H 1 12.5107 0.003 . 1 . . . A 24 DG H1 . 17423 1 155 . 2 2 12 12 DG H1' H 1 6.1414 0.003 . 1 . . . A 24 DG H1' . 17423 1 156 . 2 2 12 12 DG H2' H 1 2.6049 0.003 . 2 . . . A 24 DG H2' . 17423 1 157 . 2 2 12 12 DG H8 H 1 7.9329 0.003 . 1 . . . A 24 DG H8 . 17423 1 stop_ save_