################################### # 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 34580 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_2 _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' . . . 34580 1 2 '2D 1H-1H NOESY' . . . 34580 1 3 '2D 1H-1H TOCSY' . . . 34580 1 4 '2D 31P-1H HETCOR' . . . 34580 1 5 '2D 1H-13C HSQC' . . . 34580 1 6 '2D 1H-13C HMBC' . . . 34580 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 DC H1' H 1 5.666 0.000 . 1 . . . . A 1 DC H1' . 34580 1 2 . 1 . 1 1 1 DC H2' H 1 1.897 0.002 . 1 . . . . A 1 DC H2' . 34580 1 3 . 1 . 1 1 1 DC H2'' H 1 2.368 0.001 . 1 . . . . A 1 DC H2'' . 34580 1 4 . 1 . 1 1 1 DC H3' H 1 4.704 0.002 . 1 . . . . A 1 DC H3' . 34580 1 5 . 1 . 1 1 1 DC H4' H 1 4.059 0.001 . 1 . . . . A 1 DC H4' . 34580 1 6 . 1 . 1 1 1 DC H5 H 1 5.963 0.000 . 1 . . . . A 1 DC H5 . 34580 1 7 . 1 . 1 1 1 DC H5' H 1 3.722 0.002 . 1 . . . . A 1 DC H5' . 34580 1 8 . 1 . 1 1 1 DC H5'' H 1 3.722 0.002 . 1 . . . . A 1 DC H5'' . 34580 1 9 . 1 . 1 1 1 DC H6 H 1 7.679 0.001 . 1 . . . . A 1 DC H6 . 34580 1 10 . 1 . 1 1 1 DC C4' C 13 88.446 0.000 . 1 . . . . A 1 DC C4' . 34580 1 11 . 1 . 1 2 2 DA H1' H 1 6.206 0.002 . 1 . . . . A 2 DA H1' . 34580 1 12 . 1 . 1 2 2 DA H2 H 1 7.955 0.000 . 1 . . . . A 2 DA H2 . 34580 1 13 . 1 . 1 2 2 DA H2' H 1 2.776 0.002 . 1 . . . . A 2 DA H2' . 34580 1 14 . 1 . 1 2 2 DA H2'' H 1 2.874 0.001 . 1 . . . . A 2 DA H2'' . 34580 1 15 . 1 . 1 2 2 DA H3' H 1 5.020 0.001 . 1 . . . . A 2 DA H3' . 34580 1 16 . 1 . 1 2 2 DA H4' H 1 4.400 0.001 . 1 . . . . A 2 DA H4' . 34580 1 17 . 1 . 1 2 2 DA H5' H 1 3.985 0.002 . 2 . . . . A 2 DA H5' . 34580 1 18 . 1 . 1 2 2 DA H5'' H 1 4.119 0.001 . 2 . . . . A 2 DA H5'' . 34580 1 19 . 1 . 1 2 2 DA H8 H 1 8.355 0.001 . 1 . . . . A 2 DA H8 . 34580 1 20 . 1 . 1 2 2 DA P P 31 -1.038 0.000 . 1 . . . . A 2 DA P . 34580 1 21 . 1 . 1 3 3 DC H1' H 1 5.591 0.001 . 1 . . . . A 3 DC H1' . 34580 1 22 . 1 . 1 3 3 DC H2' H 1 1.973 0.001 . 1 . . . . A 3 DC H2' . 34580 1 23 . 1 . 1 3 3 DC H2'' H 1 2.346 0.001 . 1 . . . . A 3 DC H2'' . 34580 1 24 . 1 . 1 3 3 DC H3' H 1 4.815 0.001 . 1 . . . . A 3 DC H3' . 34580 1 25 . 1 . 1 3 3 DC H4' H 1 4.170 0.002 . 1 . . . . A 3 DC H4' . 34580 1 26 . 1 . 1 3 3 DC H5 H 1 5.342 0.000 . 1 . . . . A 3 DC H5 . 34580 1 27 . 1 . 1 3 3 DC H5' H 1 4.232 0.000 . 2 . . . . A 3 DC H5' . 34580 1 28 . 1 . 1 3 3 DC H5'' H 1 4.163 0.000 . 2 . . . . A 3 DC H5'' . 34580 1 29 . 1 . 1 3 3 DC H6 H 1 7.294 0.001 . 1 . . . . A 3 DC H6 . 34580 1 30 . 1 . 1 3 3 DC P P 31 -1.227 0.000 . 1 . . . . A 3 DC P . 34580 1 31 . 1 . 1 4 4 DG H1' H 1 5.889 0.001 . 1 . . . . A 4 DG H1' . 34580 1 32 . 1 . 1 4 4 DG H2' H 1 2.636 0.001 . 1 . . . . A 4 DG H2' . 34580 1 33 . 1 . 1 4 4 DG H2'' H 1 2.714 0.002 . 1 . . . . A 4 DG H2'' . 34580 1 34 . 1 . 1 4 4 DG H3' H 1 4.977 0.001 . 1 . . . . A 4 DG H3' . 34580 1 35 . 1 . 1 4 4 DG H4' H 1 4.375 0.001 . 1 . . . . A 4 DG H4' . 34580 1 36 . 1 . 1 4 4 DG H8 H 1 7.866 0.000 . 1 . . . . A 4 DG H8 . 34580 1 37 . 1 . 1 4 4 DG P P 31 -0.926 0.000 . 1 . . . . A 4 DG P . 34580 1 38 . 1 . 1 5 5 DC H1' H 1 5.934 0.000 . 1 . . . . A 5 DC H1' . 34580 1 39 . 1 . 1 5 5 DC H2' H 1 2.048 0.002 . 1 . . . . A 5 DC H2' . 34580 1 40 . 1 . 1 5 5 DC H2'' H 1 2.443 0.001 . 1 . . . . A 5 DC H2'' . 34580 1 41 . 1 . 1 5 5 DC H3' H 1 4.808 0.002 . 1 . . . . A 5 DC H3' . 34580 1 42 . 1 . 1 5 5 DC H4' H 1 4.202 0.001 . 1 . . . . A 5 DC H4' . 34580 1 43 . 1 . 1 5 5 DC H5 H 1 5.311 0.001 . 1 . . . . A 5 DC H5 . 34580 1 44 . 1 . 1 5 5 DC H6 H 1 7.336 0.001 . 1 . . . . A 5 DC H6 . 34580 1 45 . 1 . 1 5 5 DC P P 31 -1.188 0.000 . 1 . . . . A 5 DC P . 34580 1 46 . 1 . 1 6 6 DC H1' H 1 5.544 0.001 . 1 . . . . A 6 DC H1' . 34580 1 47 . 1 . 1 6 6 DC H2' H 1 2.048 0.002 . 1 . . . . A 6 DC H2' . 34580 1 48 . 1 . 1 6 6 DC H2'' H 1 2.389 0.000 . 1 . . . . A 6 DC H2'' . 34580 1 49 . 1 . 1 6 6 DC H3' H 1 4.827 0.001 . 1 . . . . A 6 DC H3' . 34580 1 50 . 1 . 1 6 6 DC H4' H 1 4.091 0.001 . 1 . . . . A 6 DC H4' . 34580 1 51 . 1 . 1 6 6 DC H5 H 1 5.547 0.001 . 1 . . . . A 6 DC H5 . 34580 1 52 . 1 . 1 6 6 DC H6 H 1 7.410 0.000 . 1 . . . . A 6 DC H6 . 34580 1 53 . 1 . 1 6 6 DC P P 31 -1.123 0.000 . 1 . . . . A 6 DC P . 34580 1 54 . 1 . 1 7 7 DG H1' H 1 5.926 0.002 . 1 . . . . A 7 DG H1' . 34580 1 55 . 1 . 1 7 7 DG H2' H 1 2.677 0.001 . 1 . . . . A 7 DG H2' . 34580 1 56 . 1 . 1 7 7 DG H2'' H 1 2.735 0.000 . 1 . . . . A 7 DG H2'' . 34580 1 57 . 1 . 1 7 7 DG H3' H 1 4.985 0.001 . 1 . . . . A 7 DG H3' . 34580 1 58 . 1 . 1 7 7 DG H4' H 1 4.378 0.000 . 1 . . . . A 7 DG H4' . 34580 1 59 . 1 . 1 7 7 DG H8 H 1 7.910 0.001 . 1 . . . . A 7 DG H8 . 34580 1 60 . 1 . 1 7 7 DG P P 31 -0.926 0.001 . 1 . . . . A 7 DG P . 34580 1 61 . 1 . 1 8 8 DC H1' H 1 5.945 0.002 . 1 . . . . A 8 DC H1' . 34580 1 62 . 1 . 1 8 8 DC H2' H 1 2.004 0.001 . 1 . . . . A 8 DC H2' . 34580 1 63 . 1 . 1 8 8 DC H2'' H 1 2.451 0.003 . 1 . . . . A 8 DC H2'' . 34580 1 64 . 1 . 1 8 8 DC H3' H 1 4.763 0.002 . 1 . . . . A 8 DC H3' . 34580 1 65 . 1 . 1 8 8 DC H4' H 1 4.193 0.002 . 1 . . . . A 8 DC H4' . 34580 1 66 . 1 . 1 8 8 DC H5 H 1 5.381 0.000 . 1 . . . . A 8 DC H5 . 34580 1 67 . 1 . 1 8 8 DC H5' H 1 4.141 0.001 . 2 . . . . A 8 DC H5' . 34580 1 68 . 1 . 1 8 8 DC H5'' H 1 4.263 0.001 . 2 . . . . A 8 DC H5'' . 34580 1 69 . 1 . 1 8 8 DC H6 H 1 7.401 0.001 . 1 . . . . A 8 DC H6 . 34580 1 70 . 1 . 1 8 8 DC P P 31 -1.146 0.000 . 1 . . . . A 8 DC P . 34580 1 71 . 1 . 1 9 9 DT H1' H 1 5.853 0.000 . 1 . . . . A 9 DT H1' . 34580 1 72 . 1 . 1 9 9 DT H2' H 1 1.980 0.002 . 1 . . . . A 9 DT H2' . 34580 1 73 . 1 . 1 9 9 DT H2'' H 1 2.363 0.000 . 1 . . . . A 9 DT H2'' . 34580 1 74 . 1 . 1 9 9 DT H3' H 1 4.850 0.001 . 1 . . . . A 9 DT H3' . 34580 1 75 . 1 . 1 9 9 DT H4' H 1 4.119 0.002 . 1 . . . . A 9 DT H4' . 34580 1 76 . 1 . 1 9 9 DT H6 H 1 7.338 0.001 . 1 . . . . A 9 DT H6 . 34580 1 77 . 1 . 1 9 9 DT H71 H 1 1.705 0.001 . 1 . . . . A 9 DT H71 . 34580 1 78 . 1 . 1 9 9 DT H72 H 1 1.705 0.001 . 1 . . . . A 9 DT H72 . 34580 1 79 . 1 . 1 9 9 DT H73 H 1 1.705 0.001 . 1 . . . . A 9 DT H73 . 34580 1 80 . 1 . 1 9 9 DT P P 31 -1.275 0.000 . 1 . . . . A 9 DT P . 34580 1 81 . 1 . 1 10 10 DG H1' H 1 6.172 0.001 . 1 . . . . A 10 DG H1' . 34580 1 82 . 1 . 1 10 10 DG H2' H 1 2.631 0.001 . 1 . . . . A 10 DG H2' . 34580 1 83 . 1 . 1 10 10 DG H2'' H 1 2.381 0.001 . 1 . . . . A 10 DG H2'' . 34580 1 84 . 1 . 1 10 10 DG H3' H 1 4.699 0.001 . 1 . . . . A 10 DG H3' . 34580 1 85 . 1 . 1 10 10 DG H4' H 1 4.178 0.001 . 1 . . . . A 10 DG H4' . 34580 1 86 . 1 . 1 10 10 DG H8 H 1 7.939 0.001 . 1 . . . . A 10 DG H8 . 34580 1 87 . 1 . 1 10 10 DG P P 31 -1.013 0.000 . 1 . . . . A 10 DG P . 34580 1 88 . 2 . 2 1 1 DC H1' H 1 5.628 0.001 . 1 . . . . B 11 DC H1' . 34580 1 89 . 2 . 2 1 1 DC H2' H 1 1.850 0.004 . 1 . . . . B 11 DC H2' . 34580 1 90 . 2 . 2 1 1 DC H2'' H 1 2.324 0.001 . 1 . . . . B 11 DC H2'' . 34580 1 91 . 2 . 2 1 1 DC H3' H 1 4.688 0.002 . 1 . . . . B 11 DC H3' . 34580 1 92 . 2 . 2 1 1 DC H4' H 1 4.042 0.000 . 1 . . . . B 11 DC H4' . 34580 1 93 . 2 . 2 1 1 DC H5 H 1 5.950 0.000 . 1 . . . . B 11 DC H5 . 34580 1 94 . 2 . 2 1 1 DC H5' H 1 3.705 0.001 . 1 . . . . B 11 DC H5' . 34580 1 95 . 2 . 2 1 1 DC H5'' H 1 3.705 0.001 . 1 . . . . B 11 DC H5'' . 34580 1 96 . 2 . 2 1 1 DC H6 H 1 7.652 0.000 . 1 . . . . B 11 DC H6 . 34580 1 97 . 2 . 2 1 1 DC C4' C 13 88.449 0.000 . 1 . . . . B 11 DC C4' . 34580 1 98 . 2 . 2 2 2 DA H1' H 1 5.964 0.002 . 1 . . . . B 12 DA H1' . 34580 1 99 . 2 . 2 2 2 DA H2 H 1 7.827 0.000 . 1 . . . . B 12 DA H2 . 34580 1 100 . 2 . 2 2 2 DA H2' H 1 2.791 0.001 . 1 . . . . B 12 DA H2' . 34580 1 101 . 2 . 2 2 2 DA H2'' H 1 2.900 0.001 . 1 . . . . B 12 DA H2'' . 34580 1 102 . 2 . 2 2 2 DA H3' H 1 5.029 0.001 . 1 . . . . B 12 DA H3' . 34580 1 103 . 2 . 2 2 2 DA H4' H 1 4.371 0.001 . 1 . . . . B 12 DA H4' . 34580 1 104 . 2 . 2 2 2 DA H5' H 1 3.970 0.001 . 2 . . . . B 12 DA H5' . 34580 1 105 . 2 . 2 2 2 DA H5'' H 1 4.109 0.002 . 2 . . . . B 12 DA H5'' . 34580 1 106 . 2 . 2 2 2 DA H8 H 1 8.273 0.001 . 1 . . . . B 12 DA H8 . 34580 1 107 . 2 . 2 2 2 DA P P 31 -1.003 0.000 . 1 . . . . B 12 DA P . 34580 1 108 . 2 . 2 3 3 DG H1' H 1 5.786 0.001 . 1 . . . . B 13 DG H1' . 34580 1 109 . 2 . 2 3 3 DG H2' H 1 2.541 0.002 . 1 . . . . B 13 DG H2' . 34580 1 110 . 2 . 2 3 3 DG H2'' H 1 2.647 0.001 . 1 . . . . B 13 DG H2'' . 34580 1 111 . 2 . 2 3 3 DG H3' H 1 4.976 0.001 . 1 . . . . B 13 DG H3' . 34580 1 112 . 2 . 2 3 3 DG H4' H 1 4.395 0.001 . 1 . . . . B 13 DG H4' . 34580 1 113 . 2 . 2 3 3 DG H5' H 1 4.136 0.000 . 2 . . . . B 13 DG H5' . 34580 1 114 . 2 . 2 3 3 DG H5'' H 1 4.192 0.000 . 2 . . . . B 13 DG H5'' . 34580 1 115 . 2 . 2 3 3 DG H8 H 1 7.727 0.001 . 1 . . . . B 13 DG H8 . 34580 1 116 . 2 . 2 3 3 DG P P 31 -1.151 0.001 . 1 . . . . B 13 DG P . 34580 1 117 . 2 . 2 4 4 DC H1' H 1 5.683 0.001 . 1 . . . . B 14 DC H1' . 34580 1 118 . 2 . 2 4 4 DC H2' H 1 1.828 0.001 . 1 . . . . B 14 DC H2' . 34580 1 119 . 2 . 2 4 4 DC H2'' H 1 2.318 0.001 . 1 . . . . B 14 DC H2'' . 34580 1 120 . 2 . 2 4 4 DC H3' H 1 4.807 0.001 . 1 . . . . B 14 DC H3' . 34580 1 121 . 2 . 2 4 4 DC H4' H 1 4.145 0.000 . 1 . . . . B 14 DC H4' . 34580 1 122 . 2 . 2 4 4 DC H5 H 1 5.241 0.000 . 1 . . . . B 14 DC H5 . 34580 1 123 . 2 . 2 4 4 DC H5' H 1 4.131 0.000 . 2 . . . . B 14 DC H5' . 34580 1 124 . 2 . 2 4 4 DC H5'' H 1 4.206 0.002 . 2 . . . . B 14 DC H5'' . 34580 1 125 . 2 . 2 4 4 DC H6 H 1 7.223 0.001 . 1 . . . . B 14 DC H6 . 34580 1 126 . 2 . 2 5 5 DG H1' H 1 5.603 0.000 . 1 . . . . B 15 DG H1' . 34580 1 127 . 2 . 2 5 5 DG H2' H 1 2.655 0.002 . 1 . . . . B 15 DG H2' . 34580 1 128 . 2 . 2 5 5 DG H2'' H 1 2.746 0.001 . 1 . . . . B 15 DG H2'' . 34580 1 129 . 2 . 2 5 5 DG H3' H 1 4.975 0.001 . 1 . . . . B 15 DG H3' . 34580 1 130 . 2 . 2 5 5 DG H4' H 1 4.320 0.001 . 1 . . . . B 15 DG H4' . 34580 1 131 . 2 . 2 5 5 DG H5' H 1 3.983 0.000 . 2 . . . . B 15 DG H5' . 34580 1 132 . 2 . 2 5 5 DG H5'' H 1 4.082 0.001 . 2 . . . . B 15 DG H5'' . 34580 1 133 . 2 . 2 5 5 DG H8 H 1 7.819 0.001 . 1 . . . . B 15 DG H8 . 34580 1 134 . 2 . 2 5 5 DG P P 31 -1.121 0.001 . 1 . . . . B 15 DG P . 34580 1 135 . 2 . 2 6 6 DG H1' H 1 5.873 0.001 . 1 . . . . B 16 DG H1' . 34580 1 136 . 2 . 2 6 6 DG H2' H 1 2.548 0.001 . 1 . . . . B 16 DG H2' . 34580 1 137 . 2 . 2 6 6 DG H2'' H 1 2.716 0.001 . 1 . . . . B 16 DG H2'' . 34580 1 138 . 2 . 2 6 6 DG H3' H 1 4.976 0.000 . 1 . . . . B 16 DG H3' . 34580 1 139 . 2 . 2 6 6 DG H4' H 1 4.394 0.001 . 1 . . . . B 16 DG H4' . 34580 1 140 . 2 . 2 6 6 DG H8 H 1 7.732 0.000 . 1 . . . . B 16 DG H8 . 34580 1 141 . 2 . 2 6 6 DG P P 31 -1.061 0.002 . 1 . . . . B 16 DG P . 34580 1 142 . 2 . 2 7 7 DC H1' H 1 5.696 0.001 . 1 . . . . B 17 DC H1' . 34580 1 143 . 2 . 2 7 7 DC H2' H 1 1.963 0.001 . 1 . . . . B 17 DC H2' . 34580 1 144 . 2 . 2 7 7 DC H2'' H 1 2.358 0.001 . 1 . . . . B 17 DC H2'' . 34580 1 145 . 2 . 2 7 7 DC H3' H 1 4.836 0.001 . 1 . . . . B 17 DC H3' . 34580 1 146 . 2 . 2 7 7 DC H4' H 1 4.147 0.000 . 1 . . . . B 17 DC H4' . 34580 1 147 . 2 . 2 7 7 DC H5 H 1 5.282 0.000 . 1 . . . . B 17 DC H5 . 34580 1 148 . 2 . 2 7 7 DC H6 H 1 7.258 0.001 . 1 . . . . B 17 DC H6 . 34580 1 149 . 2 . 2 8 8 DG H1' H 1 5.942 0.001 . 1 . . . . B 18 DG H1' . 34580 1 150 . 2 . 2 8 8 DG H2' H 1 2.702 0.001 . 1 . . . . B 18 DG H2' . 34580 1 151 . 2 . 2 8 8 DG H2'' H 1 2.702 0.001 . 1 . . . . B 18 DG H2'' . 34580 1 152 . 2 . 2 8 8 DG H3' H 1 5.098 0.001 . 1 . . . . B 18 DG H3' . 34580 1 153 . 2 . 2 8 8 DG H4' H 1 4.390 0.001 . 1 . . . . B 18 DG H4' . 34580 1 154 . 2 . 2 8 8 DG H5' H 1 4.088 0.003 . 2 . . . . B 18 DG H5' . 34580 1 155 . 2 . 2 8 8 DG H5'' H 1 4.035 0.002 . 2 . . . . B 18 DG H5'' . 34580 1 156 . 2 . 2 8 8 DG H8 H 1 7.912 0.000 . 1 . . . . B 18 DG H8 . 34580 1 157 . 2 . 2 8 8 DG C3' C 13 80.345 0.000 . 1 . . . . B 18 DG C3' . 34580 1 158 . 2 . 2 8 8 DG P P 31 -1.214 0.000 . 1 . . . . B 18 DG P . 34580 1 159 . 2 . 2 9 9 T0Q H1' H 1 5.924 0.003 . 1 . . . . B 19 T0Q H1' . 34580 1 160 . 2 . 2 9 9 T0Q H2' H 1 1.879 0.001 . 1 . . . . B 19 T0Q H2' . 34580 1 161 . 2 . 2 9 9 T0Q H2'' H 1 2.350 0.001 . 1 . . . . B 19 T0Q H2'' . 34580 1 162 . 2 . 2 9 9 T0Q H3' H 1 4.836 0.001 . 1 . . . . B 19 T0Q H3' . 34580 1 163 . 2 . 2 9 9 T0Q H4' H 1 4.173 0.001 . 1 . . . . B 19 T0Q H4' . 34580 1 164 . 2 . 2 9 9 T0Q H5' H 1 4.235 0.001 . 2 . . . . B 19 T0Q H5' . 34580 1 165 . 2 . 2 9 9 T0Q H5'' H 1 4.354 0.001 . 2 . . . . B 19 T0Q H5'' . 34580 1 166 . 2 . 2 9 9 T0Q H6 H 1 7.170 0.001 . 1 . . . . B 19 T0Q H6 . 34580 1 167 . 2 . 2 9 9 T0Q H11 H 1 3.556 0.000 . 1 . . . . B 19 T0Q H11 . 34580 1 168 . 2 . 2 9 9 T0Q H12 H 1 3.556 0.000 . 1 . . . . B 19 T0Q H12 . 34580 1 169 . 2 . 2 9 9 T0Q H21 H 1 2.945 0.001 . 1 . . . . B 19 T0Q H21 . 34580 1 170 . 2 . 2 9 9 T0Q H22 H 1 2.945 0.001 . 1 . . . . B 19 T0Q H22 . 34580 1 171 . 2 . 2 9 9 T0Q H23 H 1 2.945 0.001 . 1 . . . . B 19 T0Q H23 . 34580 1 172 . 2 . 2 9 9 T0Q H31 H 1 2.945 0.001 . 1 . . . . B 19 T0Q H31 . 34580 1 173 . 2 . 2 9 9 T0Q H32 H 1 2.945 0.001 . 1 . . . . B 19 T0Q H32 . 34580 1 174 . 2 . 2 9 9 T0Q H33 H 1 2.945 0.001 . 1 . . . . B 19 T0Q H33 . 34580 1 175 . 2 . 2 9 9 T0Q H41 H 1 3.556 0.000 . 1 . . . . B 19 T0Q H41 . 34580 1 176 . 2 . 2 9 9 T0Q H42 H 1 3.556 0.000 . 1 . . . . B 19 T0Q H42 . 34580 1 177 . 2 . 2 9 9 T0Q H71 H 1 1.581 0.001 . 2 . . . . B 19 T0Q H71 . 34580 1 178 . 2 . 2 9 9 T0Q H72 H 1 1.581 0.001 . 2 . . . . B 19 T0Q H72 . 34580 1 179 . 2 . 2 9 9 T0Q H73 H 1 1.581 0.001 . 2 . . . . B 19 T0Q H73 . 34580 1 180 . 2 . 2 9 9 T0Q C4 C 13 168.871 0.000 . 1 . . . . B 19 T0Q C4 . 34580 1 181 . 2 . 2 9 9 T0Q C5 C 13 113.640 0.000 . 1 . . . . B 19 T0Q C5 . 34580 1 182 . 2 . 2 9 9 T0Q C6 C 13 138.431 0.021 . 1 . . . . B 19 T0Q C6 . 34580 1 183 . 2 . 2 9 9 T0Q C31 C 13 49.558 0.000 . 1 . . . . B 19 T0Q C31 . 34580 1 184 . 2 . 2 9 9 T0Q C32 C 13 35.638 0.000 . 1 . . . . B 19 T0Q C32 . 34580 1 185 . 2 . 2 9 9 T0Q C33 C 13 35.638 0.000 . 1 . . . . B 19 T0Q C33 . 34580 1 186 . 2 . 2 9 9 T0Q C34 C 13 49.558 0.000 . 1 . . . . B 19 T0Q C34 . 34580 1 187 . 2 . 2 9 9 T0Q P P 31 -1.217 0.001 . 1 . . . . B 19 T0Q P . 34580 1 188 . 2 . 2 9 9 T0Q CN C 13 162.527 0.000 . 1 . . . . B 19 T0Q CN . 34580 1 189 . 2 . 2 10 10 DG H1' H 1 6.171 0.001 . 1 . . . . B 20 DG H1' . 34580 1 190 . 2 . 2 10 10 DG H2' H 1 2.629 0.001 . 1 . . . . B 20 DG H2' . 34580 1 191 . 2 . 2 10 10 DG H2'' H 1 2.379 0.003 . 1 . . . . B 20 DG H2'' . 34580 1 192 . 2 . 2 10 10 DG H3' H 1 4.694 0.000 . 1 . . . . B 20 DG H3' . 34580 1 193 . 2 . 2 10 10 DG H4' H 1 4.178 0.001 . 1 . . . . B 20 DG H4' . 34580 1 194 . 2 . 2 10 10 DG H8 H 1 7.925 0.000 . 1 . . . . B 20 DG H8 . 34580 1 195 . 2 . 2 10 10 DG P P 31 -1.196 0.000 . 1 . . . . B 20 DG P . 34580 1 stop_ save_ ################################### # 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_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_2 _Assigned_chem_shift_list.Entry_ID 34580 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Name . _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' . . . 34580 2 2 '2D 1H-1H NOESY' . . . 34580 2 3 '2D 1H-1H TOCSY' . . . 34580 2 4 '2D 31P-1H HETCOR' . . . 34580 2 5 '2D 1H-13C HSQC' . . . 34580 2 6 '2D 1H-13C HMBC' . . . 34580 2 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 DC H1' H 1 5.613 0.001 . 1 . . . . A 1 DC H1' . 34580 2 2 . 1 . 1 1 1 DC H2' H 1 1.958 0.004 . 1 . . . . A 1 DC H2' . 34580 2 3 . 1 . 1 1 1 DC H2'' H 1 2.393 0.004 . 1 . . . . A 1 DC H2'' . 34580 2 4 . 1 . 1 1 1 DC H3' H 1 4.719 0.002 . 1 . . . . A 1 DC H3' . 34580 2 5 . 1 . 1 1 1 DC H4' H 1 4.064 0.000 . 1 . . . . A 1 DC H4' . 34580 2 6 . 1 . 1 1 1 DC H5 H 1 5.961 0.001 . 1 . . . . A 1 DC H5 . 34580 2 7 . 1 . 1 1 1 DC H5' H 1 3.727 0.000 . 1 . . . . A 1 DC H5' . 34580 2 8 . 1 . 1 1 1 DC H5'' H 1 3.727 0.000 . 1 . . . . A 1 DC H5'' . 34580 2 9 . 1 . 1 1 1 DC H6 H 1 7.703 0.001 . 1 . . . . A 1 DC H6 . 34580 2 10 . 1 . 1 1 1 DC H41 H 1 8.171 0.001 . 1 . . . . A 1 DC H41 . 34580 2 11 . 1 . 1 1 1 DC H42 H 1 7.075 0.001 . 1 . . . . A 1 DC H42 . 34580 2 12 . 1 . 1 2 2 DA H1' H 1 6.207 0.002 . 1 . . . . A 2 DA H1' . 34580 2 13 . 1 . 1 2 2 DA H2 H 1 7.953 0.001 . 1 . . . . A 2 DA H2 . 34580 2 14 . 1 . 1 2 2 DA H2' H 1 2.785 0.000 . 1 . . . . A 2 DA H2' . 34580 2 15 . 1 . 1 2 2 DA H2'' H 1 2.872 0.000 . 1 . . . . A 2 DA H2'' . 34580 2 16 . 1 . 1 2 2 DA H3' H 1 5.024 0.004 . 1 . . . . A 2 DA H3' . 34580 2 17 . 1 . 1 2 2 DA H4' H 1 4.412 0.000 . 1 . . . . A 2 DA H4' . 34580 2 18 . 1 . 1 2 2 DA H5' H 1 3.990 0.000 . 2 . . . . A 2 DA H5' . 34580 2 19 . 1 . 1 2 2 DA H5'' H 1 4.138 0.000 . 2 . . . . A 2 DA H5'' . 34580 2 20 . 1 . 1 2 2 DA H8 H 1 8.381 0.001 . 1 . . . . A 2 DA H8 . 34580 2 21 . 1 . 1 3 3 DC H1' H 1 5.575 0.000 . 1 . . . . A 3 DC H1' . 34580 2 22 . 1 . 1 3 3 DC H3' H 1 4.839 0.000 . 1 . . . . A 3 DC H3' . 34580 2 23 . 1 . 1 3 3 DC H5 H 1 5.336 0.001 . 1 . . . . A 3 DC H5 . 34580 2 24 . 1 . 1 3 3 DC H6 H 1 7.314 0.001 . 1 . . . . A 3 DC H6 . 34580 2 25 . 1 . 1 3 3 DC H41 H 1 8.226 0.002 . 1 . . . . A 3 DC H41 . 34580 2 26 . 1 . 1 3 3 DC H42 H 1 6.659 0.002 . 1 . . . . A 3 DC H42 . 34580 2 27 . 1 . 1 4 4 DG H1 H 1 12.98 0.003 . 1 . . . . A 4 DG H1 . 34580 2 28 . 1 . 1 4 4 DG H1' H 1 5.887 0.000 . 1 . . . . A 4 DG H1' . 34580 2 29 . 1 . 1 4 4 DG H8 H 1 7.891 0.002 . 1 . . . . A 4 DG H8 . 34580 2 30 . 1 . 1 5 5 DC H1' H 1 5.943 0.000 . 1 . . . . A 5 DC H1' . 34580 2 31 . 1 . 1 5 5 DC H5 H 1 5.318 0.001 . 1 . . . . A 5 DC H5 . 34580 2 32 . 1 . 1 5 5 DC H6 H 1 7.346 0.003 . 1 . . . . A 5 DC H6 . 34580 2 33 . 1 . 1 5 5 DC H41 H 1 8.186 0.002 . 1 . . . . A 5 DC H41 . 34580 2 34 . 1 . 1 5 5 DC H42 H 1 6.409 0.001 . 1 . . . . A 5 DC H42 . 34580 2 35 . 1 . 1 6 6 DC H1' H 1 5.943 0.000 . 1 . . . . A 6 DC H1' . 34580 2 36 . 1 . 1 6 6 DC H5 H 1 5.552 0.001 . 1 . . . . A 6 DC H5 . 34580 2 37 . 1 . 1 6 6 DC H6 H 1 7.429 0.001 . 1 . . . . A 6 DC H6 . 34580 2 38 . 1 . 1 6 6 DC H41 H 1 8.560 0.001 . 1 . . . . A 6 DC H41 . 34580 2 39 . 1 . 1 6 6 DC H42 H 1 6.851 0.001 . 1 . . . . A 6 DC H42 . 34580 2 40 . 1 . 1 7 7 DG H1 H 1 13.00 0.001 . 1 . . . . A 7 DG H1 . 34580 2 41 . 1 . 1 7 7 DG H1' H 1 5.934 0.002 . 1 . . . . A 7 DG H1' . 34580 2 42 . 1 . 1 7 7 DG H8 H 1 7.932 0.000 . 1 . . . . A 7 DG H8 . 34580 2 43 . 1 . 1 8 8 DC H5 H 1 5.384 0.002 . 1 . . . . A 8 DC H5 . 34580 2 44 . 1 . 1 8 8 DC H6 H 1 7.427 0.001 . 1 . . . . A 8 DC H6 . 34580 2 45 . 1 . 1 8 8 DC H41 H 1 8.277 0.001 . 1 . . . . A 8 DC H41 . 34580 2 46 . 1 . 1 8 8 DC H42 H 1 6.686 0.001 . 1 . . . . A 8 DC H42 . 34580 2 47 . 1 . 1 9 9 DT H3 H 1 14.23 0.003 . 1 . . . . A 9 DT H3 . 34580 2 48 . 2 . 2 1 1 DC H1' H 1 5.558 0.000 . 1 . . . . B 11 DC H1' . 34580 2 49 . 2 . 2 1 1 DC H2' H 1 1.907 0.000 . 1 . . . . B 11 DC H2' . 34580 2 50 . 2 . 2 1 1 DC H2'' H 1 2.349 0.000 . 1 . . . . B 11 DC H2'' . 34580 2 51 . 2 . 2 1 1 DC H3' H 1 4.704 0.000 . 1 . . . . B 11 DC H3' . 34580 2 52 . 2 . 2 1 1 DC H5 H 1 5.950 0.002 . 1 . . . . B 11 DC H5 . 34580 2 53 . 2 . 2 1 1 DC H6 H 1 7.673 0.003 . 1 . . . . B 11 DC H6 . 34580 2 54 . 2 . 2 1 1 DC H41 H 1 8.239 0.000 . 1 . . . . B 11 DC H41 . 34580 2 55 . 2 . 2 1 1 DC H42 H 1 7.083 0.000 . 1 . . . . B 11 DC H42 . 34580 2 56 . 2 . 2 2 2 DA H1' H 1 5.963 0.002 . 1 . . . . B 12 DA H1' . 34580 2 57 . 2 . 2 2 2 DA H2 H 1 7.819 0.001 . 1 . . . . B 12 DA H2 . 34580 2 58 . 2 . 2 2 2 DA H2' H 1 2.812 0.000 . 1 . . . . B 12 DA H2' . 34580 2 59 . 2 . 2 2 2 DA H2'' H 1 2.902 0.000 . 1 . . . . B 12 DA H2'' . 34580 2 60 . 2 . 2 2 2 DA H3' H 1 5.035 0.000 . 1 . . . . B 12 DA H3' . 34580 2 61 . 2 . 2 2 2 DA H4' H 1 4.392 0.000 . 1 . . . . B 12 DA H4' . 34580 2 62 . 2 . 2 2 2 DA H5' H 1 3.976 0.000 . 2 . . . . B 12 DA H5' . 34580 2 63 . 2 . 2 2 2 DA H5'' H 1 4.110 0.000 . 2 . . . . B 12 DA H5'' . 34580 2 64 . 2 . 2 2 2 DA H8 H 1 8.303 0.000 . 1 . . . . B 12 DA H8 . 34580 2 65 . 2 . 2 3 3 DG H1 H 1 12.84 0.003 . 1 . . . . B 13 DG H1 . 34580 2 66 . 2 . 2 3 3 DG H1' H 1 5.783 0.000 . 1 . . . . B 13 DG H1' . 34580 2 67 . 2 . 2 3 3 DG H8 H 1 7.758 0.002 . 1 . . . . B 13 DG H8 . 34580 2 68 . 2 . 2 4 4 DC H1' H 1 5.673 0.000 . 1 . . . . B 14 DC H1' . 34580 2 69 . 2 . 2 4 4 DC H5 H 1 5.252 0.001 . 1 . . . . B 14 DC H5 . 34580 2 70 . 2 . 2 4 4 DC H6 H 1 7.228 0.001 . 1 . . . . B 14 DC H6 . 34580 2 71 . 2 . 2 4 4 DC H41 H 1 8.280 0.002 . 1 . . . . B 14 DC H41 . 34580 2 72 . 2 . 2 4 4 DC H42 H 1 6.409 0.002 . 1 . . . . B 14 DC H42 . 34580 2 73 . 2 . 2 5 5 DG H1 H 1 13.13 0.001 . 1 . . . . B 15 DG H1 . 34580 2 74 . 2 . 2 5 5 DG H8 H 1 7.853 0.000 . 1 . . . . B 15 DG H8 . 34580 2 75 . 2 . 2 6 6 DG H1 H 1 12.98 0.001 . 1 . . . . B 16 DG H1 . 34580 2 76 . 2 . 2 6 6 DG H1' H 1 5.881 0.000 . 1 . . . . B 16 DG H1' . 34580 2 77 . 2 . 2 6 6 DG H3' H 1 4.973 0.000 . 1 . . . . B 16 DG H3' . 34580 2 78 . 2 . 2 6 6 DG H8 H 1 7.767 0.000 . 1 . . . . B 16 DG H8 . 34580 2 79 . 2 . 2 7 7 DC H1' H 1 5.678 0.000 . 1 . . . . B 17 DC H1' . 34580 2 80 . 2 . 2 7 7 DC H3' H 1 4.855 0.000 . 1 . . . . B 17 DC H3' . 34580 2 81 . 2 . 2 7 7 DC H5 H 1 5.294 0.001 . 1 . . . . B 17 DC H5 . 34580 2 82 . 2 . 2 7 7 DC H6 H 1 7.275 0.000 . 1 . . . . B 17 DC H6 . 34580 2 83 . 2 . 2 7 7 DC H41 H 1 8.289 0.002 . 1 . . . . B 17 DC H41 . 34580 2 84 . 2 . 2 7 7 DC H42 H 1 6.430 0.004 . 1 . . . . B 17 DC H42 . 34580 2 85 . 2 . 2 8 8 DG H1 H 1 12.86 0.002 . 1 . . . . B 18 DG H1 . 34580 2 86 . 2 . 2 8 8 DG H8 H 1 7.952 0.000 . 1 . . . . B 18 DG H8 . 34580 2 87 . 2 . 2 9 9 T0Q H3 H 1 14.01 0.002 . 1 . . . . B 19 T0Q H3 . 34580 2 88 . 2 . 2 9 9 T0Q H71 H 1 1.588 0.000 . 2 . . . . B 19 T0Q H71 . 34580 2 89 . 2 . 2 9 9 T0Q H72 H 1 1.588 0.000 . 2 . . . . B 19 T0Q H72 . 34580 2 90 . 2 . 2 9 9 T0Q H73 H 1 1.588 0.000 . 2 . . . . B 19 T0Q H73 . 34580 2 stop_ save_