################################### # 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 34581 _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' . . . 34581 1 2 '2D 1H-1H NOESY' . . . 34581 1 3 '2D 1H-1H TOCSY' . . . 34581 1 4 '2D 31P-1H HETCOR' . . . 34581 1 5 '2D 1H-13C HMBC' . . . 34581 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 5.665 0.000 . 1 . . . . A 1 DC H1' . 34581 1 2 . 1 . 1 1 1 DC H2' H 1 1.903 0.001 . 1 . . . . A 1 DC H2' . 34581 1 3 . 1 . 1 1 1 DC H2'' H 1 2.365 0.001 . 1 . . . . A 1 DC H2'' . 34581 1 4 . 1 . 1 1 1 DC H3' H 1 4.704 0.003 . 1 . . . . A 1 DC H3' . 34581 1 5 . 1 . 1 1 1 DC H4' H 1 4.059 0.000 . 1 . . . . A 1 DC H4' . 34581 1 6 . 1 . 1 1 1 DC H5 H 1 5.961 0.001 . 1 . . . . A 1 DC H5 . 34581 1 7 . 1 . 1 1 1 DC H5' H 1 3.718 0.000 . 1 . . . . A 1 DC H5' . 34581 1 8 . 1 . 1 1 1 DC H5'' H 1 3.718 0.000 . 1 . . . . A 1 DC H5'' . 34581 1 9 . 1 . 1 1 1 DC H6 H 1 7.675 0.001 . 1 . . . . A 1 DC H6 . 34581 1 10 . 1 . 1 2 2 DA H1' H 1 6.202 0.004 . 1 . . . . A 2 DA H1' . 34581 1 11 . 1 . 1 2 2 DA H2 H 1 7.956 0.000 . 1 . . . . A 2 DA H2 . 34581 1 12 . 1 . 1 2 2 DA H2' H 1 2.773 0.002 . 1 . . . . A 2 DA H2' . 34581 1 13 . 1 . 1 2 2 DA H2'' H 1 2.873 0.000 . 1 . . . . A 2 DA H2'' . 34581 1 14 . 1 . 1 2 2 DA H3' H 1 5.022 0.001 . 1 . . . . A 2 DA H3' . 34581 1 15 . 1 . 1 2 2 DA H4' H 1 4.399 0.001 . 1 . . . . A 2 DA H4' . 34581 1 16 . 1 . 1 2 2 DA H5' H 1 3.990 0.000 . 2 . . . . A 2 DA H5' . 34581 1 17 . 1 . 1 2 2 DA H5'' H 1 4.126 0.000 . 2 . . . . A 2 DA H5'' . 34581 1 18 . 1 . 1 2 2 DA H8 H 1 8.354 0.000 . 1 . . . . A 2 DA H8 . 34581 1 19 . 1 . 1 2 2 DA P P 31 -1.038 0.000 . 1 . . . . A 2 DA P . 34581 1 20 . 1 . 1 3 3 DC H1' H 1 5.600 0.001 . 1 . . . . A 3 DC H1' . 34581 1 21 . 1 . 1 3 3 DC H2' H 1 1.999 0.001 . 1 . . . . A 3 DC H2' . 34581 1 22 . 1 . 1 3 3 DC H2'' H 1 2.357 0.002 . 1 . . . . A 3 DC H2'' . 34581 1 23 . 1 . 1 3 3 DC H3' H 1 4.814 0.002 . 1 . . . . A 3 DC H3' . 34581 1 24 . 1 . 1 3 3 DC H4' H 1 4.177 0.002 . 1 . . . . A 3 DC H4' . 34581 1 25 . 1 . 1 3 3 DC H5 H 1 5.362 0.001 . 1 . . . . A 3 DC H5 . 34581 1 26 . 1 . 1 3 3 DC H6 H 1 7.309 0.000 . 1 . . . . A 3 DC H6 . 34581 1 27 . 1 . 1 3 3 DC P P 31 -1.204 0.000 . 1 . . . . A 3 DC P . 34581 1 28 . 1 . 1 4 4 DG H1' H 1 5.898 0.002 . 1 . . . . A 4 DG H1' . 34581 1 29 . 1 . 1 4 4 DG H2' H 1 2.627 0.002 . 1 . . . . A 4 DG H2' . 34581 1 30 . 1 . 1 4 4 DG H2'' H 1 2.719 0.001 . 1 . . . . A 4 DG H2'' . 34581 1 31 . 1 . 1 4 4 DG H3' H 1 4.976 0.001 . 1 . . . . A 4 DG H3' . 34581 1 32 . 1 . 1 4 4 DG H4' H 1 4.376 0.001 . 1 . . . . A 4 DG H4' . 34581 1 33 . 1 . 1 4 4 DG H8 H 1 7.852 0.000 . 1 . . . . A 4 DG H8 . 34581 1 34 . 1 . 1 4 4 DG P P 31 -0.925 0.001 . 1 . . . . A 4 DG P . 34581 1 35 . 1 . 1 5 5 DC H1' H 1 5.936 0.000 . 1 . . . . A 5 DC H1' . 34581 1 36 . 1 . 1 5 5 DC H2' H 1 2.055 0.002 . 1 . . . . A 5 DC H2' . 34581 1 37 . 1 . 1 5 5 DC H2'' H 1 2.443 0.001 . 1 . . . . A 5 DC H2'' . 34581 1 38 . 1 . 1 5 5 DC H3' H 1 4.809 0.000 . 1 . . . . A 5 DC H3' . 34581 1 39 . 1 . 1 5 5 DC H4' H 1 4.207 0.000 . 1 . . . . A 5 DC H4' . 34581 1 40 . 1 . 1 5 5 DC H5 H 1 5.301 0.001 . 1 . . . . A 5 DC H5 . 34581 1 41 . 1 . 1 5 5 DC H6 H 1 7.337 0.000 . 1 . . . . A 5 DC H6 . 34581 1 42 . 1 . 1 5 5 DC P P 31 -1.051 0.000 . 1 . . . . A 5 DC P . 34581 1 43 . 1 . 1 6 6 DC H1' H 1 5.551 0.001 . 1 . . . . A 6 DC H1' . 34581 1 44 . 1 . 1 6 6 DC H2' H 1 2.052 0.000 . 1 . . . . A 6 DC H2' . 34581 1 45 . 1 . 1 6 6 DC H2'' H 1 2.390 0.001 . 1 . . . . A 6 DC H2'' . 34581 1 46 . 1 . 1 6 6 DC H3' H 1 4.828 0.001 . 1 . . . . A 6 DC H3' . 34581 1 47 . 1 . 1 6 6 DC H4' H 1 4.097 0.000 . 1 . . . . A 6 DC H4' . 34581 1 48 . 1 . 1 6 6 DC H5 H 1 5.547 0.001 . 1 . . . . A 6 DC H5 . 34581 1 49 . 1 . 1 6 6 DC H6 H 1 7.412 0.000 . 1 . . . . A 6 DC H6 . 34581 1 50 . 1 . 1 7 7 DG H1' H 1 5.929 0.001 . 1 . . . . A 7 DG H1' . 34581 1 51 . 1 . 1 7 7 DG H2' H 1 2.679 0.000 . 1 . . . . A 7 DG H2' . 34581 1 52 . 1 . 1 7 7 DG H2'' H 1 2.735 0.003 . 1 . . . . A 7 DG H2'' . 34581 1 53 . 1 . 1 7 7 DG H3' H 1 4.987 0.001 . 1 . . . . A 7 DG H3' . 34581 1 54 . 1 . 1 7 7 DG H4' H 1 4.381 0.000 . 1 . . . . A 7 DG H4' . 34581 1 55 . 1 . 1 7 7 DG H8 H 1 7.912 0.000 . 1 . . . . A 7 DG H8 . 34581 1 56 . 1 . 1 7 7 DG P P 31 -0.923 0.000 . 1 . . . . A 7 DG P . 34581 1 57 . 1 . 1 8 8 DC H1' H 1 5.946 0.001 . 1 . . . . A 8 DC H1' . 34581 1 58 . 1 . 1 8 8 DC H2' H 1 2.004 0.001 . 1 . . . . A 8 DC H2' . 34581 1 59 . 1 . 1 8 8 DC H2'' H 1 2.449 0.002 . 1 . . . . A 8 DC H2'' . 34581 1 60 . 1 . 1 8 8 DC H3' H 1 4.765 0.002 . 1 . . . . A 8 DC H3' . 34581 1 61 . 1 . 1 8 8 DC H4' H 1 4.193 0.001 . 1 . . . . A 8 DC H4' . 34581 1 62 . 1 . 1 8 8 DC H5 H 1 5.383 0.001 . 1 . . . . A 8 DC H5 . 34581 1 63 . 1 . 1 8 8 DC H6 H 1 7.402 0.001 . 1 . . . . A 8 DC H6 . 34581 1 64 . 1 . 1 8 8 DC P P 31 -1.145 0.000 . 1 . . . . A 8 DC P . 34581 1 65 . 1 . 1 9 9 DT H1' H 1 5.854 0.001 . 1 . . . . A 9 DT H1' . 34581 1 66 . 1 . 1 9 9 DT H2' H 1 1.979 0.001 . 1 . . . . A 9 DT H2' . 34581 1 67 . 1 . 1 9 9 DT H2'' H 1 2.364 0.001 . 1 . . . . A 9 DT H2'' . 34581 1 68 . 1 . 1 9 9 DT H3' H 1 4.853 0.001 . 1 . . . . A 9 DT H3' . 34581 1 69 . 1 . 1 9 9 DT H4' H 1 4.115 0.001 . 1 . . . . A 9 DT H4' . 34581 1 70 . 1 . 1 9 9 DT H6 H 1 7.338 0.000 . 1 . . . . A 9 DT H6 . 34581 1 71 . 1 . 1 9 9 DT H71 H 1 1.706 0.001 . 1 . . . . A 9 DT H71 . 34581 1 72 . 1 . 1 9 9 DT H72 H 1 1.706 0.001 . 1 . . . . A 9 DT H72 . 34581 1 73 . 1 . 1 9 9 DT H73 H 1 1.706 0.001 . 1 . . . . A 9 DT H73 . 34581 1 74 . 1 . 1 9 9 DT P P 31 -1.272 0.002 . 1 . . . . A 9 DT P . 34581 1 75 . 1 . 1 10 10 DG H1' H 1 6.173 0.001 . 1 . . . . A 10 DG H1' . 34581 1 76 . 1 . 1 10 10 DG H2' H 1 2.633 0.000 . 1 . . . . A 10 DG H2' . 34581 1 77 . 1 . 1 10 10 DG H2'' H 1 2.383 0.000 . 1 . . . . A 10 DG H2'' . 34581 1 78 . 1 . 1 10 10 DG H3' H 1 4.700 0.000 . 1 . . . . A 10 DG H3' . 34581 1 79 . 1 . 1 10 10 DG H4' H 1 4.178 0.001 . 1 . . . . A 10 DG H4' . 34581 1 80 . 1 . 1 10 10 DG H8 H 1 7.939 0.000 . 1 . . . . A 10 DG H8 . 34581 1 81 . 1 . 1 10 10 DG P P 31 -1.009 0.000 . 1 . . . . A 10 DG P . 34581 1 82 . 2 . 2 1 1 DC H1' H 1 5.628 0.001 . 1 . . . . B 11 DC H1' . 34581 1 83 . 2 . 2 1 1 DC H2' H 1 1.848 0.001 . 1 . . . . B 11 DC H2' . 34581 1 84 . 2 . 2 1 1 DC H2'' H 1 2.324 0.001 . 1 . . . . B 11 DC H2'' . 34581 1 85 . 2 . 2 1 1 DC H3' H 1 4.689 0.003 . 1 . . . . B 11 DC H3' . 34581 1 86 . 2 . 2 1 1 DC H4' H 1 4.041 0.000 . 1 . . . . B 11 DC H4' . 34581 1 87 . 2 . 2 1 1 DC H5 H 1 5.950 0.001 . 1 . . . . B 11 DC H5 . 34581 1 88 . 2 . 2 1 1 DC H5' H 1 3.704 0.000 . 1 . . . . B 11 DC H5' . 34581 1 89 . 2 . 2 1 1 DC H5'' H 1 3.704 0.000 . 1 . . . . B 11 DC H5'' . 34581 1 90 . 2 . 2 1 1 DC H6 H 1 7.652 0.001 . 1 . . . . B 11 DC H6 . 34581 1 91 . 2 . 2 2 2 DA H1' H 1 5.965 0.002 . 1 . . . . B 12 DA H1' . 34581 1 92 . 2 . 2 2 2 DA H2 H 1 7.827 0.000 . 1 . . . . B 12 DA H2 . 34581 1 93 . 2 . 2 2 2 DA H2' H 1 2.791 0.003 . 1 . . . . B 12 DA H2' . 34581 1 94 . 2 . 2 2 2 DA H2'' H 1 2.900 0.001 . 1 . . . . B 12 DA H2'' . 34581 1 95 . 2 . 2 2 2 DA H3' H 1 5.030 0.001 . 1 . . . . B 12 DA H3' . 34581 1 96 . 2 . 2 2 2 DA H4' H 1 4.372 0.001 . 1 . . . . B 12 DA H4' . 34581 1 97 . 2 . 2 2 2 DA H5' H 1 3.971 0.000 . 2 . . . . B 12 DA H5' . 34581 1 98 . 2 . 2 2 2 DA H5'' H 1 4.107 0.000 . 2 . . . . B 12 DA H5'' . 34581 1 99 . 2 . 2 2 2 DA H8 H 1 8.273 0.000 . 1 . . . . B 12 DA H8 . 34581 1 100 . 2 . 2 2 2 DA P P 31 -1.001 0.001 . 1 . . . . B 12 DA P . 34581 1 101 . 2 . 2 3 3 DG H1' H 1 5.786 0.001 . 1 . . . . B 13 DG H1' . 34581 1 102 . 2 . 2 3 3 DG H2' H 1 2.541 0.000 . 1 . . . . B 13 DG H2' . 34581 1 103 . 2 . 2 3 3 DG H2'' H 1 2.649 0.001 . 1 . . . . B 13 DG H2'' . 34581 1 104 . 2 . 2 3 3 DG H3' H 1 4.976 0.001 . 1 . . . . B 13 DG H3' . 34581 1 105 . 2 . 2 3 3 DG H4' H 1 4.395 0.000 . 1 . . . . B 13 DG H4' . 34581 1 106 . 2 . 2 3 3 DG H8 H 1 7.727 0.001 . 1 . . . . B 13 DG H8 . 34581 1 107 . 2 . 2 3 3 DG P P 31 -1.148 0.001 . 1 . . . . B 13 DG P . 34581 1 108 . 2 . 2 4 4 DC H1' H 1 5.682 0.000 . 1 . . . . B 14 DC H1' . 34581 1 109 . 2 . 2 4 4 DC H2' H 1 1.830 0.001 . 1 . . . . B 14 DC H2' . 34581 1 110 . 2 . 2 4 4 DC H2'' H 1 2.319 0.001 . 1 . . . . B 14 DC H2'' . 34581 1 111 . 2 . 2 4 4 DC H3' H 1 4.807 0.001 . 1 . . . . B 14 DC H3' . 34581 1 112 . 2 . 2 4 4 DC H4' H 1 4.144 0.000 . 1 . . . . B 14 DC H4' . 34581 1 113 . 2 . 2 4 4 DC H5 H 1 5.242 0.001 . 1 . . . . B 14 DC H5 . 34581 1 114 . 2 . 2 4 4 DC H5' H 1 4.135 0.000 . 2 . . . . B 14 DC H5' . 34581 1 115 . 2 . 2 4 4 DC H5'' H 1 4.205 0.000 . 2 . . . . B 14 DC H5'' . 34581 1 116 . 2 . 2 4 4 DC H6 H 1 7.224 0.000 . 1 . . . . B 14 DC H6 . 34581 1 117 . 2 . 2 4 4 DC P P 31 -1.201 0.000 . 1 . . . . B 14 DC P . 34581 1 118 . 2 . 2 5 5 DG H1' H 1 5.612 0.000 . 1 . . . . B 15 DG H1' . 34581 1 119 . 2 . 2 5 5 DG H2' H 1 2.656 0.001 . 1 . . . . B 15 DG H2' . 34581 1 120 . 2 . 2 5 5 DG H2'' H 1 2.746 0.001 . 1 . . . . B 15 DG H2'' . 34581 1 121 . 2 . 2 5 5 DG H3' H 1 4.974 0.002 . 1 . . . . B 15 DG H3' . 34581 1 122 . 2 . 2 5 5 DG H4' H 1 4.322 0.001 . 1 . . . . B 15 DG H4' . 34581 1 123 . 2 . 2 5 5 DG H5' H 1 4.082 0.000 . 2 . . . . B 15 DG H5' . 34581 1 124 . 2 . 2 5 5 DG H5'' H 1 3.985 0.000 . 2 . . . . B 15 DG H5'' . 34581 1 125 . 2 . 2 5 5 DG H8 H 1 7.817 0.000 . 1 . . . . B 15 DG H8 . 34581 1 126 . 2 . 2 5 5 DG P P 31 -1.117 0.000 . 1 . . . . B 15 DG P . 34581 1 127 . 2 . 2 6 6 DG H1' H 1 5.866 0.001 . 1 . . . . B 16 DG H1' . 34581 1 128 . 2 . 2 6 6 DG H2' H 1 2.552 0.001 . 1 . . . . B 16 DG H2' . 34581 1 129 . 2 . 2 6 6 DG H2'' H 1 2.709 0.000 . 1 . . . . B 16 DG H2'' . 34581 1 130 . 2 . 2 6 6 DG H3' H 1 4.972 0.001 . 1 . . . . B 16 DG H3' . 34581 1 131 . 2 . 2 6 6 DG H4' H 1 4.392 0.000 . 1 . . . . B 16 DG H4' . 34581 1 132 . 2 . 2 6 6 DG H8 H 1 7.727 0.000 . 1 . . . . B 16 DG H8 . 34581 1 133 . 2 . 2 6 6 DG P P 31 -1.057 0.000 . 1 . . . . B 16 DG P . 34581 1 134 . 2 . 2 7 7 DC H1' H 1 5.708 0.000 . 1 . . . . B 17 DC H1' . 34581 1 135 . 2 . 2 7 7 DC H2' H 1 1.996 0.002 . 1 . . . . B 17 DC H2' . 34581 1 136 . 2 . 2 7 7 DC H2'' H 1 2.362 0.002 . 1 . . . . B 17 DC H2'' . 34581 1 137 . 2 . 2 7 7 DC H3' H 1 4.813 0.001 . 1 . . . . B 17 DC H3' . 34581 1 138 . 2 . 2 7 7 DC H4' H 1 4.151 0.001 . 1 . . . . B 17 DC H4' . 34581 1 139 . 2 . 2 7 7 DC H5 H 1 5.276 0.001 . 1 . . . . B 17 DC H5 . 34581 1 140 . 2 . 2 7 7 DC H6 H 1 7.255 0.000 . 1 . . . . B 17 DC H6 . 34581 1 141 . 2 . 2 7 7 DC P P 31 -1.126 0.000 . 1 . . . . B 17 DC P . 34581 1 142 . 2 . 2 8 8 DG H1' H 1 5.916 0.001 . 1 . . . . B 18 DG H1' . 34581 1 143 . 2 . 2 8 8 DG H2' H 1 2.665 0.001 . 1 . . . . B 18 DG H2' . 34581 1 144 . 2 . 2 8 8 DG H2'' H 1 2.665 0.001 . 1 . . . . B 18 DG H2'' . 34581 1 145 . 2 . 2 8 8 DG H3' H 1 5.154 0.002 . 1 . . . . B 18 DG H3' . 34581 1 146 . 2 . 2 8 8 DG H4' H 1 4.387 0.001 . 1 . . . . B 18 DG H4' . 34581 1 147 . 2 . 2 8 8 DG H8 H 1 7.887 0.000 . 1 . . . . B 18 DG H8 . 34581 1 148 . 2 . 2 8 8 DG P P 31 -1.282 0.001 . 1 . . . . B 18 DG P . 34581 1 149 . 2 . 2 9 9 T0N H1' H 1 5.930 0.001 . 1 . . . . B 19 T0N H1' . 34581 1 150 . 2 . 2 9 9 T0N H2' H 1 1.775 0.001 . 1 . . . . B 19 T0N H2' . 34581 1 151 . 2 . 2 9 9 T0N H2'' H 1 2.352 0.000 . 1 . . . . B 19 T0N H2'' . 34581 1 152 . 2 . 2 9 9 T0N H3' H 1 4.809 0.001 . 1 . . . . B 19 T0N H3' . 34581 1 153 . 2 . 2 9 9 T0N H4' H 1 4.196 0.001 . 1 . . . . B 19 T0N H4' . 34581 1 154 . 2 . 2 9 9 T0N H5' H 1 4.240 0.000 . 2 . . . . B 19 T0N H5' . 34581 1 155 . 2 . 2 9 9 T0N H5'' H 1 4.375 0.000 . 2 . . . . B 19 T0N H5'' . 34581 1 156 . 2 . 2 9 9 T0N H6 H 1 7.088 0.000 . 1 . . . . B 19 T0N H6 . 34581 1 157 . 2 . 2 9 9 T0N H21 H 1 2.982 0.000 . 1 . . . . B 19 T0N H21 . 34581 1 158 . 2 . 2 9 9 T0N H22 H 1 2.982 0.000 . 1 . . . . B 19 T0N H22 . 34581 1 159 . 2 . 2 9 9 T0N H23 H 1 2.982 0.000 . 1 . . . . B 19 T0N H23 . 34581 1 160 . 2 . 2 9 9 T0N H31 H 1 2.982 0.000 . 1 . . . . B 19 T0N H31 . 34581 1 161 . 2 . 2 9 9 T0N H32 H 1 2.982 0.000 . 1 . . . . B 19 T0N H32 . 34581 1 162 . 2 . 2 9 9 T0N H33 H 1 2.982 0.000 . 1 . . . . B 19 T0N H33 . 34581 1 163 . 2 . 2 9 9 T0N H71 H 1 1.544 0.001 . 1 . . . . B 19 T0N H71 . 34581 1 164 . 2 . 2 9 9 T0N H72 H 1 1.544 0.001 . 1 . . . . B 19 T0N H72 . 34581 1 165 . 2 . 2 9 9 T0N H73 H 1 1.544 0.001 . 1 . . . . B 19 T0N H73 . 34581 1 166 . 2 . 2 9 9 T0N C4 C 13 168.759 0.000 . 1 . . . . B 19 T0N C4 . 34581 1 167 . 2 . 2 9 9 T0N C5 C 13 113.413 0.000 . 1 . . . . B 19 T0N C5 . 34581 1 168 . 2 . 2 9 9 T0N C6 C 13 138.374 0.000 . 1 . . . . B 19 T0N C6 . 34581 1 169 . 2 . 2 9 9 T0N C31 C 13 49.566 0.000 . 1 . . . . B 19 T0N C31 . 34581 1 170 . 2 . 2 9 9 T0N C34 C 13 49.566 0.000 . 1 . . . . B 19 T0N C34 . 34581 1 171 . 2 . 2 9 9 T0N P P 31 -1.806 0.000 . 1 . . . . B 19 T0N P . 34581 1 172 . 2 . 2 9 9 T0N CN C 13 162.296 0.000 . 1 . . . . B 19 T0N CN . 34581 1 173 . 2 . 2 10 10 DG H1' H 1 6.174 0.001 . 1 . . . . B 20 DG H1' . 34581 1 174 . 2 . 2 10 10 DG H2' H 1 2.621 0.000 . 1 . . . . B 20 DG H2' . 34581 1 175 . 2 . 2 10 10 DG H2'' H 1 2.386 0.001 . 1 . . . . B 20 DG H2'' . 34581 1 176 . 2 . 2 10 10 DG H3' H 1 4.699 0.003 . 1 . . . . B 20 DG H3' . 34581 1 177 . 2 . 2 10 10 DG H4' H 1 4.182 0.002 . 1 . . . . B 20 DG H4' . 34581 1 178 . 2 . 2 10 10 DG H8 H 1 7.922 0.000 . 1 . . . . B 20 DG H8 . 34581 1 179 . 2 . 2 10 10 DG P P 31 -1.207 0.000 . 1 . . . . B 20 DG P . 34581 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 34581 _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' . . . 34581 2 2 '2D 1H-1H NOESY' . . . 34581 2 3 '2D 1H-1H TOCSY' . . . 34581 2 4 '2D 31P-1H HETCOR' . . . 34581 2 5 '2D 1H-13C HMBC' . . . 34581 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 5.607 0.000 . 1 . . . . A 1 DC H1' . 34581 2 2 . 1 . 1 1 1 DC H2' H 1 1.956 0.000 . 1 . . . . A 1 DC H2' . 34581 2 3 . 1 . 1 1 1 DC H2'' H 1 2.385 0.000 . 1 . . . . A 1 DC H2'' . 34581 2 4 . 1 . 1 1 1 DC H3' H 1 4.715 0.000 . 1 . . . . A 1 DC H3' . 34581 2 5 . 1 . 1 1 1 DC H6 H 1 7.693 0.000 . 1 . . . . A 1 DC H6 . 34581 2 6 . 1 . 1 1 1 DC H41 H 1 8.167 0.000 . 1 . . . . A 1 DC H41 . 34581 2 7 . 1 . 1 1 1 DC H42 H 1 7.067 0.000 . 1 . . . . A 1 DC H42 . 34581 2 8 . 1 . 1 2 2 DA H1' H 1 6.198 0.000 . 1 . . . . A 2 DA H1' . 34581 2 9 . 1 . 1 2 2 DA H2 H 1 7.943 0.000 . 1 . . . . A 2 DA H2 . 34581 2 10 . 1 . 1 2 2 DA H2' H 1 2.775 0.000 . 1 . . . . A 2 DA H2' . 34581 2 11 . 1 . 1 2 2 DA H2'' H 1 2.870 0.000 . 1 . . . . A 2 DA H2'' . 34581 2 12 . 1 . 1 2 2 DA H3' H 1 5.016 0.000 . 1 . . . . A 2 DA H3' . 34581 2 13 . 1 . 1 2 2 DA H4' H 1 4.412 0.000 . 1 . . . . A 2 DA H4' . 34581 2 14 . 1 . 1 2 2 DA H5' H 1 3.988 0.000 . 2 . . . . A 2 DA H5' . 34581 2 15 . 1 . 1 2 2 DA H5'' H 1 4.131 0.000 . 2 . . . . A 2 DA H5'' . 34581 2 16 . 1 . 1 2 2 DA H8 H 1 8.377 0.000 . 1 . . . . A 2 DA H8 . 34581 2 17 . 1 . 1 3 3 DC H5 H 1 5.357 0.004 . 1 . . . . A 3 DC H5 . 34581 2 18 . 1 . 1 3 3 DC H6 H 1 7.325 0.000 . 1 . . . . A 3 DC H6 . 34581 2 19 . 1 . 1 3 3 DC H41 H 1 8.223 0.002 . 1 . . . . A 3 DC H41 . 34581 2 20 . 1 . 1 3 3 DC H42 H 1 6.669 0.002 . 1 . . . . A 3 DC H42 . 34581 2 21 . 1 . 1 4 4 DG H1 H 1 12.960 0.001 . 1 . . . . A 4 DG H1 . 34581 2 22 . 1 . 1 5 5 DC H41 H 1 8.195 0.002 . 1 . . . . A 5 DC H41 . 34581 2 23 . 1 . 1 5 5 DC H42 H 1 6.414 0.002 . 1 . . . . A 5 DC H42 . 34581 2 24 . 1 . 1 6 6 DC H41 H 1 8.558 0.000 . 1 . . . . A 6 DC H41 . 34581 2 25 . 1 . 1 6 6 DC H42 H 1 6.848 0.000 . 1 . . . . A 6 DC H42 . 34581 2 26 . 1 . 1 7 7 DG H1 H 1 12.996 0.001 . 1 . . . . A 7 DG H1 . 34581 2 27 . 1 . 1 8 8 DC H5 H 1 5.379 0.000 . 1 . . . . A 8 DC H5 . 34581 2 28 . 1 . 1 8 8 DC H41 H 1 8.275 0.000 . 1 . . . . A 8 DC H41 . 34581 2 29 . 1 . 1 8 8 DC H42 H 1 6.682 0.001 . 1 . . . . A 8 DC H42 . 34581 2 30 . 1 . 1 9 9 DT H3 H 1 14.233 0.001 . 1 . . . . A 9 DT H3 . 34581 2 31 . 2 . 2 1 1 DC H1' H 1 5.558 0.000 . 1 . . . . B 11 DC H1' . 34581 2 32 . 2 . 2 1 1 DC H2' H 1 1.904 0.000 . 1 . . . . B 11 DC H2' . 34581 2 33 . 2 . 2 1 1 DC H2'' H 1 2.344 0.000 . 1 . . . . B 11 DC H2'' . 34581 2 34 . 2 . 2 1 1 DC H3' H 1 4.699 0.000 . 1 . . . . B 11 DC H3' . 34581 2 35 . 2 . 2 1 1 DC H6 H 1 7.666 0.000 . 1 . . . . B 11 DC H6 . 34581 2 36 . 2 . 2 1 1 DC H41 H 1 8.238 0.000 . 1 . . . . B 11 DC H41 . 34581 2 37 . 2 . 2 1 1 DC H42 H 1 7.078 0.000 . 1 . . . . B 11 DC H42 . 34581 2 38 . 2 . 2 2 2 DA H1' H 1 5.960 0.000 . 1 . . . . B 12 DA H1' . 34581 2 39 . 2 . 2 2 2 DA H2 H 1 7.820 0.000 . 1 . . . . B 12 DA H2 . 34581 2 40 . 2 . 2 2 2 DA H2' H 1 2.807 0.000 . 1 . . . . B 12 DA H2' . 34581 2 41 . 2 . 2 2 2 DA H2'' H 1 2.900 0.000 . 1 . . . . B 12 DA H2'' . 34581 2 42 . 2 . 2 2 2 DA H3' H 1 5.033 0.000 . 1 . . . . B 12 DA H3' . 34581 2 43 . 2 . 2 2 2 DA H4' H 1 4.390 0.000 . 1 . . . . B 12 DA H4' . 34581 2 44 . 2 . 2 2 2 DA H5' H 1 3.974 0.000 . 2 . . . . B 12 DA H5' . 34581 2 45 . 2 . 2 2 2 DA H5'' H 1 4.110 0.000 . 2 . . . . B 12 DA H5'' . 34581 2 46 . 2 . 2 2 2 DA H8 H 1 8.300 0.000 . 1 . . . . B 12 DA H8 . 34581 2 47 . 2 . 2 3 3 DG H1 H 1 12.841 0.001 . 1 . . . . B 13 DG H1 . 34581 2 48 . 2 . 2 3 3 DG H8 H 1 7.761 0.000 . 1 . . . . B 13 DG H8 . 34581 2 49 . 2 . 2 4 4 DC H41 H 1 8.277 0.002 . 1 . . . . B 14 DC H41 . 34581 2 50 . 2 . 2 4 4 DC H42 H 1 6.406 0.000 . 1 . . . . B 14 DC H42 . 34581 2 51 . 2 . 2 5 5 DG H1 H 1 13.135 0.002 . 1 . . . . B 15 DG H1 . 34581 2 52 . 2 . 2 6 6 DG H1 H 1 12.972 0.000 . 1 . . . . B 16 DG H1 . 34581 2 53 . 2 . 2 7 7 DC H41 H 1 8.292 0.000 . 1 . . . . B 17 DC H41 . 34581 2 54 . 2 . 2 7 7 DC H42 H 1 6.421 0.000 . 1 . . . . B 17 DC H42 . 34581 2 55 . 2 . 2 8 8 DG H1 H 1 12.856 0.001 . 1 . . . . B 18 DG H1 . 34581 2 56 . 2 . 2 9 9 T0N H3 H 1 14.002 0.001 . 1 . . . . B 19 T0N H3 . 34581 2 stop_ save_