################################### # 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 30402 _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 $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' . . . 30402 1 2 '2D 1H-1H TOCSY' . . . 30402 1 3 '2D 1H-1H NOESY' . . . 30402 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.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 DT H1' H 1 5.738 0.003 . . . . . . A 1 DT H1' . 30402 1 2 . 1 1 1 1 DT H2' H 1 1.582 0.005 . . . . . . A 1 DT H2' . 30402 1 3 . 1 1 1 1 DT H2'' H 1 2.035 0.003 . . . . . . A 1 DT H2'' . 30402 1 4 . 1 1 1 1 DT H3' H 1 4.298 0.001 . . . . . . A 1 DT H3' . 30402 1 5 . 1 1 1 1 DT H4' H 1 3.822 0.003 . . . . . . A 1 DT H4' . 30402 1 6 . 1 1 1 1 DT H5' H 1 4.149 0.002 . . . . . . A 1 DT H5' . 30402 1 7 . 1 1 1 1 DT H5'' H 1 4.149 0.002 . . . . . . A 1 DT H5'' . 30402 1 8 . 1 1 1 1 DT H6 H 1 7.142 0.003 . . . . . . A 1 DT H6 . 30402 1 9 . 1 1 1 1 DT H71 H 1 1.521 0.003 . . . . . . A 1 DT H71 . 30402 1 10 . 1 1 1 1 DT H72 H 1 1.521 0.003 . . . . . . A 1 DT H72 . 30402 1 11 . 1 1 1 1 DT H73 H 1 1.521 0.003 . . . . . . A 1 DT H73 . 30402 1 12 . 1 1 2 2 DT H1' H 1 5.745 0.003 . . . . . . A 2 DT H1' . 30402 1 13 . 1 1 2 2 DT H2' H 1 2.061 0.003 . . . . . . A 2 DT H2' . 30402 1 14 . 1 1 2 2 DT H2'' H 1 2.134 0.004 . . . . . . A 2 DT H2'' . 30402 1 15 . 1 1 2 2 DT H3' H 1 4.621 0.001 . . . . . . A 2 DT H3' . 30402 1 16 . 1 1 2 2 DT H4' H 1 3.906 0.005 . . . . . . A 2 DT H4' . 30402 1 17 . 1 1 2 2 DT H5' H 1 3.649 0.001 . . . . . . A 2 DT H5' . 30402 1 18 . 1 1 2 2 DT H5'' H 1 3.740 0.002 . . . . . . A 2 DT H5'' . 30402 1 19 . 1 1 2 2 DT H6 H 1 7.131 0.002 . . . . . . A 2 DT H6 . 30402 1 20 . 1 1 2 2 DT H71 H 1 0.848 0.002 . . . . . . A 2 DT H71 . 30402 1 21 . 1 1 2 2 DT H72 H 1 0.848 0.002 . . . . . . A 2 DT H72 . 30402 1 22 . 1 1 2 2 DT H73 H 1 0.848 0.002 . . . . . . A 2 DT H73 . 30402 1 23 . 1 1 3 3 DA H1' H 1 6.405 0.002 . . . . . . A 3 DA H1' . 30402 1 24 . 1 1 3 3 DA H2 H 1 7.955 0.004 . . . . . . A 3 DA H2 . 30402 1 25 . 1 1 3 3 DA H2' H 1 1.838 0.003 . . . . . . A 3 DA H2' . 30402 1 26 . 1 1 3 3 DA H2'' H 1 2.460 0.004 . . . . . . A 3 DA H2'' . 30402 1 27 . 1 1 3 3 DA H3' H 1 4.822 0.001 . . . . . . A 3 DA H3' . 30402 1 28 . 1 1 3 3 DA H4' H 1 4.026 0.005 . . . . . . A 3 DA H4' . 30402 1 29 . 1 1 3 3 DA H5' H 1 4.351 0.000 . . . . . . A 3 DA H5' . 30402 1 30 . 1 1 3 3 DA H5'' H 1 4.351 0.000 . . . . . . A 3 DA H5'' . 30402 1 31 . 1 1 3 3 DA H8 H 1 7.958 0.003 . . . . . . A 3 DA H8 . 30402 1 32 . 1 1 3 3 DA H61 H 1 7.299 0.003 . . . . . . A 3 DA H61 . 30402 1 33 . 1 1 3 3 DA H62 H 1 8.002 0.001 . . . . . . A 3 DA H62 . 30402 1 34 . 1 1 4 4 DG H1 H 1 11.693 0.001 . . . . . . A 4 DG H1 . 30402 1 35 . 1 1 4 4 DG H1' H 1 6.055 0.003 . . . . . . A 4 DG H1' . 30402 1 36 . 1 1 4 4 DG H2' H 1 3.344 0.004 . . . . . . A 4 DG H2' . 30402 1 37 . 1 1 4 4 DG H2'' H 1 3.002 0.002 . . . . . . A 4 DG H2'' . 30402 1 38 . 1 1 4 4 DG H3' H 1 4.871 0.005 . . . . . . A 4 DG H3' . 30402 1 39 . 1 1 4 4 DG H4' H 1 4.296 0.004 . . . . . . A 4 DG H4' . 30402 1 40 . 1 1 4 4 DG H5' H 1 4.194 0.000 . . . . . . A 4 DG H5' . 30402 1 41 . 1 1 4 4 DG H5'' H 1 4.261 0.000 . . . . . . A 4 DG H5'' . 30402 1 42 . 1 1 4 4 DG H8 H 1 7.511 0.004 . . . . . . A 4 DG H8 . 30402 1 43 . 1 1 5 5 DG H1 H 1 11.607 0.000 . . . . . . A 5 DG H1 . 30402 1 44 . 1 1 5 5 DG H1' H 1 5.676 0.002 . . . . . . A 5 DG H1' . 30402 1 45 . 1 1 5 5 DG H2' H 1 2.367 0.004 . . . . . . A 5 DG H2' . 30402 1 46 . 1 1 5 5 DG H2'' H 1 2.588 0.002 . . . . . . A 5 DG H2'' . 30402 1 47 . 1 1 5 5 DG H3' H 1 5.005 0.000 . . . . . . A 5 DG H3' . 30402 1 48 . 1 1 5 5 DG H4' H 1 4.286 0.002 . . . . . . A 5 DG H4' . 30402 1 49 . 1 1 5 5 DG H5' H 1 4.100 0.000 . . . . . . A 5 DG H5' . 30402 1 50 . 1 1 5 5 DG H5'' H 1 4.188 0.000 . . . . . . A 5 DG H5'' . 30402 1 51 . 1 1 5 5 DG H8 H 1 7.954 0.002 . . . . . . A 5 DG H8 . 30402 1 52 . 1 1 6 6 DG H1 H 1 11.009 0.003 . . . . . . A 6 DG H1 . 30402 1 53 . 1 1 6 6 DG H1' H 1 5.958 0.003 . . . . . . A 6 DG H1' . 30402 1 54 . 1 1 6 6 DG H2' H 1 2.354 0.003 . . . . . . A 6 DG H2' . 30402 1 55 . 1 1 6 6 DG H2'' H 1 2.435 0.003 . . . . . . A 6 DG H2'' . 30402 1 56 . 1 1 6 6 DG H3' H 1 4.944 0.005 . . . . . . A 6 DG H3' . 30402 1 57 . 1 1 6 6 DG H4' H 1 4.369 0.005 . . . . . . A 6 DG H4' . 30402 1 58 . 1 1 6 6 DG H5' H 1 4.153 0.000 . . . . . . A 6 DG H5' . 30402 1 59 . 1 1 6 6 DG H5'' H 1 4.153 0.000 . . . . . . A 6 DG H5'' . 30402 1 60 . 1 1 6 6 DG H8 H 1 7.775 0.003 . . . . . . A 6 DG H8 . 30402 1 61 . 1 1 7 7 DT H1' H 1 6.146 0.001 . . . . . . A 7 DT H1' . 30402 1 62 . 1 1 7 7 DT H2' H 1 2.089 0.001 . . . . . . A 7 DT H2' . 30402 1 63 . 1 1 7 7 DT H2'' H 1 2.429 0.000 . . . . . . A 7 DT H2'' . 30402 1 64 . 1 1 7 7 DT H3' H 1 4.744 0.000 . . . . . . A 7 DT H3' . 30402 1 65 . 1 1 7 7 DT H4' H 1 4.262 0.045 . . . . . . A 7 DT H4' . 30402 1 66 . 1 1 7 7 DT H5' H 1 4.023 0.000 . . . . . . A 7 DT H5' . 30402 1 67 . 1 1 7 7 DT H5'' H 1 4.195 0.000 . . . . . . A 7 DT H5'' . 30402 1 68 . 1 1 7 7 DT H6 H 1 7.544 0.004 . . . . . . A 7 DT H6 . 30402 1 69 . 1 1 7 7 DT H71 H 1 1.767 0.006 . . . . . . A 7 DT H71 . 30402 1 70 . 1 1 7 7 DT H72 H 1 1.767 0.006 . . . . . . A 7 DT H72 . 30402 1 71 . 1 1 7 7 DT H73 H 1 1.767 0.006 . . . . . . A 7 DT H73 . 30402 1 72 . 1 1 8 8 DT H1' H 1 5.646 0.003 . . . . . . A 8 DT H1' . 30402 1 73 . 1 1 8 8 DT H2' H 1 1.882 0.004 . . . . . . A 8 DT H2' . 30402 1 74 . 1 1 8 8 DT H2'' H 1 2.102 0.001 . . . . . . A 8 DT H2'' . 30402 1 75 . 1 1 8 8 DT H3' H 1 4.480 0.002 . . . . . . A 8 DT H3' . 30402 1 76 . 1 1 8 8 DT H4' H 1 3.948 0.000 . . . . . . A 8 DT H4' . 30402 1 77 . 1 1 8 8 DT H5' H 1 3.830 0.000 . . . . . . A 8 DT H5' . 30402 1 78 . 1 1 8 8 DT H5'' H 1 3.939 0.000 . . . . . . A 8 DT H5'' . 30402 1 79 . 1 1 8 8 DT H6 H 1 7.334 0.003 . . . . . . A 8 DT H6 . 30402 1 80 . 1 1 8 8 DT H71 H 1 1.681 0.002 . . . . . . A 8 DT H71 . 30402 1 81 . 1 1 8 8 DT H72 H 1 1.681 0.002 . . . . . . A 8 DT H72 . 30402 1 82 . 1 1 8 8 DT H73 H 1 1.681 0.002 . . . . . . A 8 DT H73 . 30402 1 83 . 1 1 9 9 DA H1' H 1 5.690 0.005 . . . . . . A 9 DA H1' . 30402 1 84 . 1 1 9 9 DA H2 H 1 7.433 0.003 . . . . . . A 9 DA H2 . 30402 1 85 . 1 1 9 9 DA H2' H 1 1.883 0.005 . . . . . . A 9 DA H2' . 30402 1 86 . 1 1 9 9 DA H2'' H 1 2.515 0.004 . . . . . . A 9 DA H2'' . 30402 1 87 . 1 1 9 9 DA H3' H 1 4.826 0.000 . . . . . . A 9 DA H3' . 30402 1 88 . 1 1 9 9 DA H4' H 1 4.143 0.004 . . . . . . A 9 DA H4' . 30402 1 89 . 1 1 9 9 DA H5' H 1 3.954 0.001 . . . . . . A 9 DA H5' . 30402 1 90 . 1 1 9 9 DA H5'' H 1 4.085 0.000 . . . . . . A 9 DA H5'' . 30402 1 91 . 1 1 9 9 DA H8 H 1 7.645 0.004 . . . . . . A 9 DA H8 . 30402 1 92 . 1 1 10 10 DG H1 H 1 11.014 0.003 . . . . . . A 10 DG H1 . 30402 1 93 . 1 1 10 10 DG H1' H 1 5.967 0.006 . . . . . . A 10 DG H1' . 30402 1 94 . 1 1 10 10 DG H2' H 1 3.598 0.002 . . . . . . A 10 DG H2' . 30402 1 95 . 1 1 10 10 DG H2'' H 1 3.029 0.001 . . . . . . A 10 DG H2'' . 30402 1 96 . 1 1 10 10 DG H3' H 1 4.692 0.043 . . . . . . A 10 DG H3' . 30402 1 97 . 1 1 10 10 DG H4' H 1 4.271 0.001 . . . . . . A 10 DG H4' . 30402 1 98 . 1 1 10 10 DG H5' H 1 3.965 0.000 . . . . . . A 10 DG H5' . 30402 1 99 . 1 1 10 10 DG H8 H 1 7.205 0.002 . . . . . . A 10 DG H8 . 30402 1 100 . 1 1 11 11 DG H1 H 1 10.873 0.003 . . . . . . A 11 DG H1 . 30402 1 101 . 1 1 11 11 DG H1' H 1 5.702 0.001 . . . . . . A 11 DG H1' . 30402 1 102 . 1 1 11 11 DG H2' H 1 2.380 0.001 . . . . . . A 11 DG H2' . 30402 1 103 . 1 1 11 11 DG H2'' H 1 2.514 0.000 . . . . . . A 11 DG H2'' . 30402 1 104 . 1 1 11 11 DG H3' H 1 4.884 0.000 . . . . . . A 11 DG H3' . 30402 1 105 . 1 1 11 11 DG H4' H 1 4.119 0.009 . . . . . . A 11 DG H4' . 30402 1 106 . 1 1 11 11 DG H5' H 1 4.120 0.000 . . . . . . A 11 DG H5' . 30402 1 107 . 1 1 11 11 DG H5'' H 1 4.196 0.000 . . . . . . A 11 DG H5'' . 30402 1 108 . 1 1 11 11 DG H8 H 1 7.364 0.004 . . . . . . A 11 DG H8 . 30402 1 109 . 1 1 12 12 DG H1 H 1 11.520 0.003 . . . . . . A 12 DG H1 . 30402 1 110 . 1 1 12 12 DG H1' H 1 5.703 0.003 . . . . . . A 12 DG H1' . 30402 1 111 . 1 1 12 12 DG H2' H 1 2.497 0.001 . . . . . . A 12 DG H2' . 30402 1 112 . 1 1 12 12 DG H2'' H 1 2.651 0.004 . . . . . . A 12 DG H2'' . 30402 1 113 . 1 1 12 12 DG H3' H 1 5.016 0.003 . . . . . . A 12 DG H3' . 30402 1 114 . 1 1 12 12 DG H4' H 1 4.321 0.010 . . . . . . A 12 DG H4' . 30402 1 115 . 1 1 12 12 DG H5' H 1 4.060 0.003 . . . . . . A 12 DG H5' . 30402 1 116 . 1 1 12 12 DG H5'' H 1 4.115 0.001 . . . . . . A 12 DG H5'' . 30402 1 117 . 1 1 12 12 DG H8 H 1 7.768 0.003 . . . . . . A 12 DG H8 . 30402 1 118 . 1 1 13 13 DT H1' H 1 5.790 0.002 . . . . . . A 13 DT H1' . 30402 1 119 . 1 1 13 13 DT H2' H 1 2.000 0.003 . . . . . . A 13 DT H2' . 30402 1 120 . 1 1 13 13 DT H2'' H 1 2.672 0.001 . . . . . . A 13 DT H2'' . 30402 1 121 . 1 1 13 13 DT H3 H 1 12.647 0.003 . . . . . . A 13 DT H3 . 30402 1 122 . 1 1 13 13 DT H3' H 1 4.943 0.007 . . . . . . A 13 DT H3' . 30402 1 123 . 1 1 13 13 DT H4' H 1 4.031 0.000 . . . . . . A 13 DT H4' . 30402 1 124 . 1 1 13 13 DT H5' H 1 4.145 0.000 . . . . . . A 13 DT H5' . 30402 1 125 . 1 1 13 13 DT H5'' H 1 4.166 0.000 . . . . . . A 13 DT H5'' . 30402 1 126 . 1 1 13 13 DT H6 H 1 7.170 0.002 . . . . . . A 13 DT H6 . 30402 1 127 . 1 1 13 13 DT H71 H 1 1.563 0.003 . . . . . . A 13 DT H71 . 30402 1 128 . 1 1 13 13 DT H72 H 1 1.563 0.003 . . . . . . A 13 DT H72 . 30402 1 129 . 1 1 13 13 DT H73 H 1 1.563 0.003 . . . . . . A 13 DT H73 . 30402 1 130 . 1 1 14 14 DT H1' H 1 5.871 0.003 . . . . . . A 14 DT H1' . 30402 1 131 . 1 1 14 14 DT H2' H 1 2.459 0.002 . . . . . . A 14 DT H2' . 30402 1 132 . 1 1 14 14 DT H2'' H 1 2.936 0.004 . . . . . . A 14 DT H2'' . 30402 1 133 . 1 1 14 14 DT H3' H 1 5.017 0.003 . . . . . . A 14 DT H3' . 30402 1 134 . 1 1 14 14 DT H4' H 1 4.140 0.006 . . . . . . A 14 DT H4' . 30402 1 135 . 1 1 14 14 DT H5' H 1 3.933 0.000 . . . . . . A 14 DT H5' . 30402 1 136 . 1 1 14 14 DT H5'' H 1 3.933 0.000 . . . . . . A 14 DT H5'' . 30402 1 137 . 1 1 14 14 DT H6 H 1 7.734 0.003 . . . . . . A 14 DT H6 . 30402 1 138 . 1 1 14 14 DT H71 H 1 1.791 0.004 . . . . . . A 14 DT H71 . 30402 1 139 . 1 1 14 14 DT H72 H 1 1.791 0.004 . . . . . . A 14 DT H72 . 30402 1 140 . 1 1 14 14 DT H73 H 1 1.791 0.004 . . . . . . A 14 DT H73 . 30402 1 141 . 1 1 15 15 DA H1' H 1 6.418 0.003 . . . . . . A 15 DA H1' . 30402 1 142 . 1 1 15 15 DA H2 H 1 8.002 0.002 . . . . . . A 15 DA H2 . 30402 1 143 . 1 1 15 15 DA H2' H 1 2.314 0.001 . . . . . . A 15 DA H2' . 30402 1 144 . 1 1 15 15 DA H2'' H 1 2.942 0.005 . . . . . . A 15 DA H2'' . 30402 1 145 . 1 1 15 15 DA H3' H 1 4.870 0.000 . . . . . . A 15 DA H3' . 30402 1 146 . 1 1 15 15 DA H4' H 1 4.311 0.001 . . . . . . A 15 DA H4' . 30402 1 147 . 1 1 15 15 DA H5' H 1 4.465 0.000 . . . . . . A 15 DA H5' . 30402 1 148 . 1 1 15 15 DA H5'' H 1 4.465 0.000 . . . . . . A 15 DA H5'' . 30402 1 149 . 1 1 15 15 DA H8 H 1 8.441 0.005 . . . . . . A 15 DA H8 . 30402 1 150 . 1 1 16 16 DG H1 H 1 10.661 0.003 . . . . . . A 16 DG H1 . 30402 1 151 . 1 1 16 16 DG H1' H 1 6.096 0.001 . . . . . . A 16 DG H1' . 30402 1 152 . 1 1 16 16 DG H2'' H 1 3.094 0.005 . . . . . . A 16 DG H2'' . 30402 1 153 . 1 1 16 16 DG H3' H 1 4.725 0.000 . . . . . . A 16 DG H3' . 30402 1 154 . 1 1 16 16 DG H4' H 1 4.219 0.000 . . . . . . A 16 DG H4' . 30402 1 155 . 1 1 16 16 DG H5' H 1 4.184 0.000 . . . . . . A 16 DG H5' . 30402 1 156 . 1 1 16 16 DG H5'' H 1 4.184 0.000 . . . . . . A 16 DG H5'' . 30402 1 157 . 1 1 16 16 DG H8 H 1 7.551 0.008 . . . . . . A 16 DG H8 . 30402 1 158 . 1 1 17 17 DG H1 H 1 11.161 0.010 . . . . . . A 17 DG H1 . 30402 1 159 . 1 1 17 17 DG H1' H 1 5.930 0.003 . . . . . . A 17 DG H1' . 30402 1 160 . 1 1 17 17 DG H2' H 1 2.522 0.001 . . . . . . A 17 DG H2' . 30402 1 161 . 1 1 17 17 DG H2'' H 1 2.619 0.002 . . . . . . A 17 DG H2'' . 30402 1 162 . 1 1 17 17 DG H3' H 1 4.721 0.011 . . . . . . A 17 DG H3' . 30402 1 163 . 1 1 17 17 DG H4' H 1 4.133 0.000 . . . . . . A 17 DG H4' . 30402 1 164 . 1 1 17 17 DG H5' H 1 4.186 0.000 . . . . . . A 17 DG H5' . 30402 1 165 . 1 1 17 17 DG H5'' H 1 4.186 0.000 . . . . . . A 17 DG H5'' . 30402 1 166 . 1 1 17 17 DG H8 H 1 7.312 0.003 . . . . . . A 17 DG H8 . 30402 1 167 . 1 1 18 18 DG H1 H 1 10.601 0.004 . . . . . . A 18 DG H1 . 30402 1 168 . 1 1 18 18 DG H1' H 1 6.140 0.002 . . . . . . A 18 DG H1' . 30402 1 169 . 1 1 18 18 DG H2' H 1 2.468 0.004 . . . . . . A 18 DG H2' . 30402 1 170 . 1 1 18 18 DG H2'' H 1 2.543 0.002 . . . . . . A 18 DG H2'' . 30402 1 171 . 1 1 18 18 DG H3' H 1 4.945 0.000 . . . . . . A 18 DG H3' . 30402 1 172 . 1 1 18 18 DG H4' H 1 4.052 0.000 . . . . . . A 18 DG H4' . 30402 1 173 . 1 1 18 18 DG H5' H 1 3.942 0.001 . . . . . . A 18 DG H5' . 30402 1 174 . 1 1 18 18 DG H5'' H 1 3.942 0.001 . . . . . . A 18 DG H5'' . 30402 1 175 . 1 1 18 18 DG H8 H 1 7.648 0.001 . . . . . . A 18 DG H8 . 30402 1 176 . 1 1 19 19 DT H1' H 1 6.346 0.002 . . . . . . A 19 DT H1' . 30402 1 177 . 1 1 19 19 DT H2' H 1 2.386 0.039 . . . . . . A 19 DT H2' . 30402 1 178 . 1 1 19 19 DT H2'' H 1 2.505 0.002 . . . . . . A 19 DT H2'' . 30402 1 179 . 1 1 19 19 DT H3' H 1 4.736 0.002 . . . . . . A 19 DT H3' . 30402 1 180 . 1 1 19 19 DT H4' H 1 4.313 0.103 . . . . . . A 19 DT H4' . 30402 1 181 . 1 1 19 19 DT H5' H 1 4.123 0.001 . . . . . . A 19 DT H5' . 30402 1 182 . 1 1 19 19 DT H5'' H 1 3.976 0.001 . . . . . . A 19 DT H5'' . 30402 1 183 . 1 1 19 19 DT H6 H 1 7.721 0.003 . . . . . . A 19 DT H6 . 30402 1 184 . 1 1 19 19 DT H71 H 1 1.885 0.004 . . . . . . A 19 DT H71 . 30402 1 185 . 1 1 19 19 DT H72 H 1 1.885 0.004 . . . . . . A 19 DT H72 . 30402 1 186 . 1 1 19 19 DT H73 H 1 1.885 0.004 . . . . . . A 19 DT H73 . 30402 1 187 . 1 1 20 20 DT H1' H 1 6.433 0.002 . . . . . . A 20 DT H1' . 30402 1 188 . 1 1 20 20 DT H2' H 1 2.450 0.005 . . . . . . A 20 DT H2' . 30402 1 189 . 1 1 20 20 DT H2'' H 1 2.624 0.003 . . . . . . A 20 DT H2'' . 30402 1 190 . 1 1 20 20 DT H3' H 1 4.937 0.000 . . . . . . A 20 DT H3' . 30402 1 191 . 1 1 20 20 DT H4' H 1 4.353 0.002 . . . . . . A 20 DT H4' . 30402 1 192 . 1 1 20 20 DT H5' H 1 3.961 0.001 . . . . . . A 20 DT H5' . 30402 1 193 . 1 1 20 20 DT H5'' H 1 4.144 0.000 . . . . . . A 20 DT H5'' . 30402 1 194 . 1 1 20 20 DT H6 H 1 7.775 0.002 . . . . . . A 20 DT H6 . 30402 1 195 . 1 1 20 20 DT H71 H 1 2.011 0.002 . . . . . . A 20 DT H71 . 30402 1 196 . 1 1 20 20 DT H72 H 1 2.011 0.002 . . . . . . A 20 DT H72 . 30402 1 197 . 1 1 20 20 DT H73 H 1 2.011 0.002 . . . . . . A 20 DT H73 . 30402 1 198 . 1 1 21 21 DA H1' H 1 6.715 0.003 . . . . . . A 21 DA H1' . 30402 1 199 . 1 1 21 21 DA H2 H 1 8.444 0.000 . . . . . . A 21 DA H2 . 30402 1 200 . 1 1 21 21 DA H2' H 1 2.594 0.004 . . . . . . A 21 DA H2' . 30402 1 201 . 1 1 21 21 DA H2'' H 1 3.098 0.003 . . . . . . A 21 DA H2'' . 30402 1 202 . 1 1 21 21 DA H3' H 1 5.081 0.000 . . . . . . A 21 DA H3' . 30402 1 203 . 1 1 21 21 DA H4' H 1 4.506 0.000 . . . . . . A 21 DA H4' . 30402 1 204 . 1 1 21 21 DA H5' H 1 3.996 0.000 . . . . . . A 21 DA H5' . 30402 1 205 . 1 1 21 21 DA H5'' H 1 4.134 0.000 . . . . . . A 21 DA H5'' . 30402 1 206 . 1 1 21 21 DA H8 H 1 8.570 0.003 . . . . . . A 21 DA H8 . 30402 1 207 . 1 1 22 22 DG H1 H 1 11.025 0.010 . . . . . . A 22 DG H1 . 30402 1 208 . 1 1 22 22 DG H1' H 1 6.106 0.002 . . . . . . A 22 DG H1' . 30402 1 209 . 1 1 22 22 DG H2' H 1 3.593 0.005 . . . . . . A 22 DG H2' . 30402 1 210 . 1 1 22 22 DG H2'' H 1 3.033 0.006 . . . . . . A 22 DG H2'' . 30402 1 211 . 1 1 22 22 DG H3' H 1 5.031 0.001 . . . . . . A 22 DG H3' . 30402 1 212 . 1 1 22 22 DG H4' H 1 4.361 0.002 . . . . . . A 22 DG H4' . 30402 1 213 . 1 1 22 22 DG H5' H 1 3.946 0.000 . . . . . . A 22 DG H5' . 30402 1 214 . 1 1 22 22 DG H5'' H 1 4.022 0.000 . . . . . . A 22 DG H5'' . 30402 1 215 . 1 1 22 22 DG H8 H 1 7.546 0.002 . . . . . . A 22 DG H8 . 30402 1 216 . 1 1 23 23 DG H1 H 1 11.435 0.001 . . . . . . A 23 DG H1 . 30402 1 217 . 1 1 23 23 DG H1' H 1 5.778 0.002 . . . . . . A 23 DG H1' . 30402 1 218 . 1 1 23 23 DG H2' H 1 2.573 0.003 . . . . . . A 23 DG H2' . 30402 1 219 . 1 1 23 23 DG H2'' H 1 2.649 0.003 . . . . . . A 23 DG H2'' . 30402 1 220 . 1 1 23 23 DG H3' H 1 5.026 0.000 . . . . . . A 23 DG H3' . 30402 1 221 . 1 1 23 23 DG H4' H 1 4.353 0.001 . . . . . . A 23 DG H4' . 30402 1 222 . 1 1 23 23 DG H5' H 1 4.118 0.000 . . . . . . A 23 DG H5' . 30402 1 223 . 1 1 23 23 DG H8 H 1 7.983 0.003 . . . . . . A 23 DG H8 . 30402 1 224 . 1 1 24 24 DG H1 H 1 11.164 0.001 . . . . . . A 24 DG H1 . 30402 1 225 . 1 1 24 24 DG H1' H 1 6.164 0.001 . . . . . . A 24 DG H1' . 30402 1 226 . 1 1 24 24 DG H2' H 1 2.463 0.002 . . . . . . A 24 DG H2' . 30402 1 227 . 1 1 24 24 DG H2'' H 1 2.653 0.004 . . . . . . A 24 DG H2'' . 30402 1 228 . 1 1 24 24 DG H3' H 1 5.028 0.000 . . . . . . A 24 DG H3' . 30402 1 229 . 1 1 24 24 DG H4' H 1 4.434 0.000 . . . . . . A 24 DG H4' . 30402 1 230 . 1 1 24 24 DG H5' H 1 4.365 0.000 . . . . . . A 24 DG H5' . 30402 1 231 . 1 1 24 24 DG H8 H 1 7.755 0.002 . . . . . . A 24 DG H8 . 30402 1 232 . 1 1 25 25 DT H1' H 1 6.067 0.006 . . . . . . A 25 DT H1' . 30402 1 233 . 1 1 25 25 DT H2' H 1 2.113 0.006 . . . . . . A 25 DT H2' . 30402 1 234 . 1 1 25 25 DT H2'' H 1 2.381 0.002 . . . . . . A 25 DT H2'' . 30402 1 235 . 1 1 25 25 DT H3' H 1 4.723 0.001 . . . . . . A 25 DT H3' . 30402 1 236 . 1 1 25 25 DT H4' H 1 4.205 0.000 . . . . . . A 25 DT H4' . 30402 1 237 . 1 1 25 25 DT H5' H 1 4.117 0.000 . . . . . . A 25 DT H5' . 30402 1 238 . 1 1 25 25 DT H6 H 1 7.345 0.004 . . . . . . A 25 DT H6 . 30402 1 239 . 1 1 25 25 DT H71 H 1 1.465 0.002 . . . . . . A 25 DT H71 . 30402 1 240 . 1 1 25 25 DT H72 H 1 1.465 0.002 . . . . . . A 25 DT H72 . 30402 1 241 . 1 1 25 25 DT H73 H 1 1.465 0.002 . . . . . . A 25 DT H73 . 30402 1 242 . 1 1 26 26 DT H1' H 1 5.725 0.003 . . . . . . A 26 DT H1' . 30402 1 243 . 1 1 26 26 DT H2' H 1 1.995 0.003 . . . . . . A 26 DT H2' . 30402 1 244 . 1 1 26 26 DT H2'' H 1 1.995 0.003 . . . . . . A 26 DT H2'' . 30402 1 245 . 1 1 26 26 DT H4' H 1 3.821 0.002 . . . . . . A 26 DT H4' . 30402 1 246 . 1 1 26 26 DT H5' H 1 3.904 0.000 . . . . . . A 26 DT H5' . 30402 1 247 . 1 1 26 26 DT H5'' H 1 4.020 0.000 . . . . . . A 26 DT H5'' . 30402 1 248 . 1 1 26 26 DT H6 H 1 7.277 0.003 . . . . . . A 26 DT H6 . 30402 1 249 . 1 1 26 26 DT H71 H 1 1.515 0.002 . . . . . . A 26 DT H71 . 30402 1 250 . 1 1 26 26 DT H72 H 1 1.515 0.002 . . . . . . A 26 DT H72 . 30402 1 251 . 1 1 26 26 DT H73 H 1 1.515 0.002 . . . . . . A 26 DT H73 . 30402 1 252 . 2 2 1 1 EWV H1 H 1 6.809 0.001 . . . . . . A 101 EWV H1 . 30402 1 253 . 2 2 1 1 EWV 1H1 H 1 5.967 0.002 . . . . . . A 101 EWV 1H1 . 30402 1 254 . 2 2 1 1 EWV 2H1 H 1 5.515 0.001 . . . . . . A 101 EWV 2H1 . 30402 1 255 . 2 2 1 1 EWV 3H1 H 1 7.880 0.004 . . . . . . A 101 EWV 3H1 . 30402 1 256 . 2 2 1 1 EWV H4 H 1 6.385 0.002 . . . . . . A 101 EWV H4 . 30402 1 257 . 2 2 1 1 EWV H61 H 1 2.551 0.003 . . . . . . A 101 EWV H61 . 30402 1 258 . 2 2 1 1 EWV H62 H 1 2.919 0.004 . . . . . . A 101 EWV H62 . 30402 1 259 . 2 2 1 1 EWV H8 H 1 6.813 0.003 . . . . . . A 101 EWV H8 . 30402 1 260 . 2 2 1 1 EWV HA1 H 1 3.487 0.004 . . . . . . A 101 EWV HA1 . 30402 1 261 . 2 2 1 1 EWV HA2 H 1 3.487 0.004 . . . . . . A 101 EWV HA2 . 30402 1 262 . 2 2 1 1 EWV HA3 H 1 3.487 0.004 . . . . . . A 101 EWV HA3 . 30402 1 263 . 2 2 1 1 EWV HB1 H 1 3.567 0.002 . . . . . . A 101 EWV HB1 . 30402 1 264 . 2 2 1 1 EWV HB2 H 1 3.567 0.002 . . . . . . A 101 EWV HB2 . 30402 1 265 . 2 2 1 1 EWV HB3 H 1 3.567 0.002 . . . . . . A 101 EWV HB3 . 30402 1 266 . 2 2 1 1 EWV HC1 H 1 6.249 0.005 . . . . . . A 101 EWV HC1 . 30402 1 267 . 2 2 1 1 EWV HC2 H 1 6.166 0.002 . . . . . . A 101 EWV HC2 . 30402 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 30402 _Assigned_chem_shift_list.ID 2 _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' . . . 30402 2 2 '2D 1H-1H TOCSY' . . . 30402 2 3 '2D 1H-1H NOESY' . . . 30402 2 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.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 DT H6 H 1 7.293 0.003 . . . . . . A 1 DT H6 . 30402 2 2 . 1 1 2 2 DT H71 H 1 1.383 0.000 . . . . . . A 2 DT H71 . 30402 2 3 . 1 1 2 2 DT H72 H 1 1.383 0.000 . . . . . . A 2 DT H72 . 30402 2 4 . 1 1 2 2 DT H73 H 1 1.383 0.000 . . . . . . A 2 DT H73 . 30402 2 5 . 1 1 4 4 DG H8 H 1 7.343 0.001 . . . . . . A 4 DG H8 . 30402 2 6 . 1 1 13 13 DT H6 H 1 7.630 0.012 . . . . . . A 13 DT H6 . 30402 2 7 . 1 1 13 13 DT H71 H 1 1.875 0.000 . . . . . . A 13 DT H71 . 30402 2 8 . 1 1 13 13 DT H72 H 1 1.875 0.000 . . . . . . A 13 DT H72 . 30402 2 9 . 1 1 13 13 DT H73 H 1 1.875 0.000 . . . . . . A 13 DT H73 . 30402 2 10 . 1 1 14 14 DT H6 H 1 7.299 0.002 . . . . . . A 14 DT H6 . 30402 2 11 . 1 1 14 14 DT H71 H 1 1.602 0.000 . . . . . . A 14 DT H71 . 30402 2 12 . 1 1 14 14 DT H72 H 1 1.602 0.000 . . . . . . A 14 DT H72 . 30402 2 13 . 1 1 14 14 DT H73 H 1 1.602 0.000 . . . . . . A 14 DT H73 . 30402 2 14 . 1 1 15 15 DA H8 H 1 8.145 0.000 . . . . . . A 15 DA H8 . 30402 2 15 . 1 1 16 16 DG H8 H 1 7.062 0.000 . . . . . . A 16 DG H8 . 30402 2 16 . 1 1 17 17 DG H8 H 1 7.633 0.009 . . . . . . A 17 DG H8 . 30402 2 17 . 1 1 19 19 DT H6 H 1 7.858 0.000 . . . . . . A 19 DT H6 . 30402 2 18 . 1 1 23 23 DG H8 H 1 7.889 0.000 . . . . . . A 23 DG H8 . 30402 2 stop_ save_