################################### # 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 53696 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 15C_D2O _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 3 '2D 1H-31P COSY' . . . 53696 1 4 '2D 1H-1H NOESY' . . . 53696 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 53696 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 DG H1' H 1 5.955 0.01 . 1 . . . . . 1 DG H1' . 53696 1 2 . 1 . 1 1 1 DG H2' H 1 2.850 0.01 . 1 . . . . . 1 DG H2' . 53696 1 3 . 1 . 1 1 1 DG H2'' H 1 2.980 0.01 . 1 . . . . . 1 DG H2'' . 53696 1 4 . 1 . 1 1 1 DG H3' H 1 5.000 0.01 . 1 . . . . . 1 DG H3' . 53696 1 5 . 1 . 1 1 1 DG H4' H 1 4.385 0.01 . 1 . . . . . 1 DG H4' . 53696 1 6 . 1 . 1 1 1 DG H5' H 1 4.028 0.01 . 2 . . . . . 1 DG H5' . 53696 1 7 . 1 . 1 1 1 DG H5'' H 1 3.932 0.01 . 2 . . . . . 1 DG H5'' . 53696 1 8 . 1 . 1 1 1 DG H8 H 1 7.552 0.01 . 1 . . . . . 1 DG H8 . 53696 1 9 . 1 . 1 2 2 DG H1' H 1 6.041 0.01 . 1 . . . . . 2 DG H1' . 53696 1 10 . 1 . 1 2 2 DG H2' H 1 2.531 0.01 . 1 . . . . . 2 DG H2' . 53696 1 11 . 1 . 1 2 2 DG H2'' H 1 2.665 0.01 . 1 . . . . . 2 DG H2'' . 53696 1 12 . 1 . 1 2 2 DG H3' H 1 5.037 0.01 . 1 . . . . . 2 DG H3' . 53696 1 13 . 1 . 1 2 2 DG H4' H 1 4.460 0.01 . 1 . . . . . 2 DG H4' . 53696 1 14 . 1 . 1 2 2 DG H5' H 1 4.253 0.01 . 2 . . . . . 2 DG H5' . 53696 1 15 . 1 . 1 2 2 DG H8 H 1 7.879 0.01 . 1 . . . . . 2 DG H8 . 53696 1 16 . 1 . 1 2 2 DG P P 31 -4.297 0.05 . 1 . . . . . 2 DG P . 53696 1 17 . 1 . 1 3 3 DT H1' H 1 5.793 0.01 . 1 . . . . . 3 DT H1' . 53696 1 18 . 1 . 1 3 3 DT H2' H 1 2.109 0.01 . 1 . . . . . 3 DT H2' . 53696 1 19 . 1 . 1 3 3 DT H2'' H 1 2.299 0.01 . 1 . . . . . 3 DT H2'' . 53696 1 20 . 1 . 1 3 3 DT H3' H 1 4.772 0.01 . 1 . . . . . 3 DT H3' . 53696 1 21 . 1 . 1 3 3 DT H4' H 1 4.033 0.01 . 1 . . . . . 3 DT H4' . 53696 1 22 . 1 . 1 3 3 DT H5' H 1 4.402 0.01 . 2 . . . . . 3 DT H5' . 53696 1 23 . 1 . 1 3 3 DT H5'' H 1 4.136 0.01 . 2 . . . . . 3 DT H5'' . 53696 1 24 . 1 . 1 3 3 DT H6 H 1 7.315 0.01 . 1 . . . . . 3 DT H6 . 53696 1 25 . 1 . 1 3 3 DT H71 H 1 1.877 0.01 . 3 . . . . . 3 DT H71 . 53696 1 26 . 1 . 1 3 3 DT H72 H 1 1.877 0.01 . 3 . . . . . 3 DT H72 . 53696 1 27 . 1 . 1 3 3 DT H73 H 1 1.877 0.01 . 3 . . . . . 3 DT H73 . 53696 1 28 . 1 . 1 3 3 DT P P 31 -4.609 0.05 . 1 . . . . . 3 DT P . 53696 1 29 . 1 . 1 4 4 DT H1' H 1 5.900 0.01 . 1 . . . . . 4 DT H1' . 53696 1 30 . 1 . 1 4 4 DT H2' H 1 1.790 0.01 . 1 . . . . . 4 DT H2' . 53696 1 31 . 1 . 1 4 4 DT H2'' H 1 2.257 0.01 . 1 . . . . . 4 DT H2'' . 53696 1 32 . 1 . 1 4 4 DT H3' H 1 4.590 0.01 . 1 . . . . . 4 DT H3' . 53696 1 33 . 1 . 1 4 4 DT H4' H 1 3.954 0.01 . 1 . . . . . 4 DT H4' . 53696 1 34 . 1 . 1 4 4 DT H5' H 1 3.904 0.01 . 2 . . . . . 4 DT H5' . 53696 1 35 . 1 . 1 4 4 DT H5'' H 1 3.869 0.01 . 2 . . . . . 4 DT H5'' . 53696 1 36 . 1 . 1 4 4 DT H6 H 1 7.509 0.01 . 1 . . . . . 4 DT H6 . 53696 1 37 . 1 . 1 4 4 DT H71 H 1 1.810 0.01 . 3 . . . . . 4 DT H71 . 53696 1 38 . 1 . 1 4 4 DT H72 H 1 1.810 0.01 . 3 . . . . . 4 DT H72 . 53696 1 39 . 1 . 1 4 4 DT H73 H 1 1.810 0.01 . 3 . . . . . 4 DT H73 . 53696 1 40 . 1 . 1 4 4 DT P P 31 -3.587 0.05 . 1 . . . . . 4 DT P . 53696 1 41 . 1 . 1 5 5 DT H1' H 1 6.125 0.01 . 1 . . . . . 5 DT H1' . 53696 1 42 . 1 . 1 5 5 DT H2' H 1 2.146 0.01 . 1 . . . . . 5 DT H2' . 53696 1 43 . 1 . 1 5 5 DT H2'' H 1 2.180 0.01 . 1 . . . . . 5 DT H2'' . 53696 1 44 . 1 . 1 5 5 DT H3' H 1 4.407 0.01 . 1 . . . . . 5 DT H3' . 53696 1 45 . 1 . 1 5 5 DT H4' H 1 4.120 0.01 . 1 . . . . . 5 DT H4' . 53696 1 46 . 1 . 1 5 5 DT H5' H 1 3.859 0.01 . 2 . . . . . 5 DT H5' . 53696 1 47 . 1 . 1 5 5 DT H5'' H 1 3.837 0.01 . 2 . . . . . 5 DT H5'' . 53696 1 48 . 1 . 1 5 5 DT H6 H 1 7.468 0.01 . 1 . . . . . 5 DT H6 . 53696 1 49 . 1 . 1 5 5 DT H71 H 1 1.525 0.01 . 3 . . . . . 5 DT H71 . 53696 1 50 . 1 . 1 5 5 DT H72 H 1 1.525 0.01 . 3 . . . . . 5 DT H72 . 53696 1 51 . 1 . 1 5 5 DT H73 H 1 1.525 0.01 . 3 . . . . . 5 DT H73 . 53696 1 52 . 1 . 1 5 5 DT P P 31 -4.062 0.05 . 1 . . . . . 5 DT P . 53696 1 53 . 1 . 1 6 6 DT H1' H 1 5.709 0.01 . 1 . . . . . 6 DT H1' . 53696 1 54 . 1 . 1 6 6 DT H2' H 1 1.923 0.01 . 1 . . . . . 6 DT H2' . 53696 1 55 . 1 . 1 6 6 DT H2'' H 1 2.453 0.01 . 1 . . . . . 6 DT H2'' . 53696 1 56 . 1 . 1 6 6 DT H3' H 1 4.631 0.01 . 1 . . . . . 6 DT H3' . 53696 1 57 . 1 . 1 6 6 DT H5'' H 1 3.582 0.01 . 2 . . . . . 6 DT H5'' . 53696 1 58 . 1 . 1 6 6 DT H6 H 1 7.157 0.01 . 1 . . . . . 6 DT H6 . 53696 1 59 . 1 . 1 6 6 DT H71 H 1 1.807 0.01 . 3 . . . . . 6 DT H71 . 53696 1 60 . 1 . 1 6 6 DT H72 H 1 1.807 0.01 . 3 . . . . . 6 DT H72 . 53696 1 61 . 1 . 1 6 6 DT H73 H 1 1.807 0.01 . 3 . . . . . 6 DT H73 . 53696 1 62 . 1 . 1 6 6 DT P P 31 -4.688 0.05 . 1 . . . . . 6 DT P . 53696 1 63 . 1 . 1 7 7 DG H1' H 1 6.138 0.01 . 1 . . . . . 7 DG H1' . 53696 1 64 . 1 . 1 7 7 DG H2' H 1 3.745 0.01 . 1 . . . . . 7 DG H2' . 53696 1 65 . 1 . 1 7 7 DG H2'' H 1 3.266 0.01 . 1 . . . . . 7 DG H2'' . 53696 1 66 . 1 . 1 7 7 DG H3' H 1 4.910 0.01 . 1 . . . . . 7 DG H3' . 53696 1 67 . 1 . 1 7 7 DG H4' H 1 4.457 0.01 . 1 . . . . . 7 DG H4' . 53696 1 68 . 1 . 1 7 7 DG H5' H 1 4.176 0.01 . 2 . . . . . 7 DG H5' . 53696 1 69 . 1 . 1 7 7 DG H5'' H 1 4.128 0.01 . 2 . . . . . 7 DG H5'' . 53696 1 70 . 1 . 1 7 7 DG H8 H 1 7.770 0.01 . 1 . . . . . 7 DG H8 . 53696 1 71 . 1 . 1 7 7 DG P P 31 -4.009 0.05 . 1 . . . . . 7 DG P . 53696 1 72 . 1 . 1 8 8 DG H1' H 1 5.961 0.01 . 1 . . . . . 8 DG H1' . 53696 1 73 . 1 . 1 8 8 DG H2' H 1 2.221 0.01 . 1 . . . . . 8 DG H2' . 53696 1 74 . 1 . 1 8 8 DG H2'' H 1 2.726 0.01 . 1 . . . . . 8 DG H2'' . 53696 1 75 . 1 . 1 8 8 DG H3' H 1 4.900 0.01 . 1 . . . . . 8 DG H3' . 53696 1 76 . 1 . 1 8 8 DG H4' H 1 4.731 0.01 . 1 . . . . . 8 DG H4' . 53696 1 77 . 1 . 1 8 8 DG H5' H 1 4.393 0.01 . 2 . . . . . 8 DG H5' . 53696 1 78 . 1 . 1 8 8 DG H5'' H 1 4.057 0.01 . 2 . . . . . 8 DG H5'' . 53696 1 79 . 1 . 1 8 8 DG H8 H 1 7.905 0.01 . 1 . . . . . 8 DG H8 . 53696 1 80 . 1 . 1 8 8 DG P P 31 -5.208 0.05 . 1 . . . . . 8 DG P . 53696 1 81 . 1 . 1 9 9 DT H1' H 1 6.556 0.01 . 1 . . . . . 9 DT H1' . 53696 1 82 . 1 . 1 9 9 DT H2' H 1 2.761 0.01 . 1 . . . . . 9 DT H2' . 53696 1 83 . 1 . 1 9 9 DT H2'' H 1 2.636 0.01 . 1 . . . . . 9 DT H2'' . 53696 1 84 . 1 . 1 9 9 DT H3' H 1 5.141 0.01 . 1 . . . . . 9 DT H3' . 53696 1 85 . 1 . 1 9 9 DT H4' H 1 4.847 0.01 . 1 . . . . . 9 DT H4' . 53696 1 86 . 1 . 1 9 9 DT H5' H 1 4.565 0.01 . 2 . . . . . 9 DT H5' . 53696 1 87 . 1 . 1 9 9 DT H5'' H 1 4.402 0.01 . 2 . . . . . 9 DT H5'' . 53696 1 88 . 1 . 1 9 9 DT H6 H 1 8.084 0.01 . 1 . . . . . 9 DT H6 . 53696 1 89 . 1 . 1 9 9 DT H71 H 1 1.929 0.01 . 3 . . . . . 9 DT H71 . 53696 1 90 . 1 . 1 9 9 DT H72 H 1 1.929 0.01 . 3 . . . . . 9 DT H72 . 53696 1 91 . 1 . 1 9 9 DT H73 H 1 1.929 0.01 . 3 . . . . . 9 DT H73 . 53696 1 92 . 1 . 1 9 9 DT P P 31 -5.470 0.05 . 1 . . . . . 9 DT P . 53696 1 93 . 1 . 1 10 10 DG H1' H 1 5.940 0.01 . 1 . . . . . 10 DG H1' . 53696 1 94 . 1 . 1 10 10 DG H2' H 1 2.585 0.01 . 1 . . . . . 10 DG H2' . 53696 1 95 . 1 . 1 10 10 DG H2'' H 1 2.676 0.01 . 1 . . . . . 10 DG H2'' . 53696 1 96 . 1 . 1 10 10 DG H3' H 1 5.106 0.01 . 1 . . . . . 10 DG H3' . 53696 1 97 . 1 . 1 10 10 DG H4' H 1 4.459 0.01 . 1 . . . . . 10 DG H4' . 53696 1 98 . 1 . 1 10 10 DG H5' H 1 4.424 0.01 . 2 . . . . . 10 DG H5' . 53696 1 99 . 1 . 1 10 10 DG H5'' H 1 4.225 0.01 . 2 . . . . . 10 DG H5'' . 53696 1 100 . 1 . 1 10 10 DG H8 H 1 7.149 0.01 . 1 . . . . . 10 DG H8 . 53696 1 101 . 1 . 1 10 10 DG P P 31 -2.299 0.05 . 1 . . . . . 10 DG P . 53696 1 102 . 1 . 1 11 11 DG H1' H 1 6.117 0.01 . 1 . . . . . 11 DG H1' . 53696 1 103 . 1 . 1 11 11 DG H2' H 1 2.742 0.01 . 1 . . . . . 11 DG H2' . 53696 1 104 . 1 . 1 11 11 DG H2'' H 1 2.675 0.01 . 1 . . . . . 11 DG H2'' . 53696 1 105 . 1 . 1 11 11 DG H3' H 1 5.029 0.01 . 1 . . . . . 11 DG H3' . 53696 1 106 . 1 . 1 11 11 DG H4' H 1 4.524 0.01 . 1 . . . . . 11 DG H4' . 53696 1 107 . 1 . 1 11 11 DG H5' H 1 4.184 0.01 . 2 . . . . . 11 DG H5' . 53696 1 108 . 1 . 1 11 11 DG H8 H 1 7.872 0.01 . 1 . . . . . 11 DG H8 . 53696 1 109 . 1 . 1 11 11 DG P P 31 -4.284 0.05 . 1 . . . . . 11 DG P . 53696 1 110 . 1 . 1 12 12 DT H1' H 1 5.775 0.01 . 1 . . . . . 12 DT H1' . 53696 1 111 . 1 . 1 12 12 DT H2' H 1 1.473 0.01 . 1 . . . . . 12 DT H2' . 53696 1 112 . 1 . 1 12 12 DT H2'' H 1 2.372 0.01 . 1 . . . . . 12 DT H2'' . 53696 1 113 . 1 . 1 12 12 DT H3' H 1 4.638 0.01 . 1 . . . . . 12 DT H3' . 53696 1 114 . 1 . 1 12 12 DT H4' H 1 4.110 0.01 . 1 . . . . . 12 DT H4' . 53696 1 115 . 1 . 1 12 12 DT H5' H 1 4.487 0.01 . 2 . . . . . 12 DT H5' . 53696 1 116 . 1 . 1 12 12 DT H5'' H 1 4.168 0.01 . 2 . . . . . 12 DT H5'' . 53696 1 117 . 1 . 1 12 12 DT H6 H 1 7.149 0.01 . 1 . . . . . 12 DT H6 . 53696 1 118 . 1 . 1 12 12 DT H71 H 1 1.881 0.01 . 3 . . . . . 12 DT H71 . 53696 1 119 . 1 . 1 12 12 DT H72 H 1 1.881 0.01 . 3 . . . . . 12 DT H72 . 53696 1 120 . 1 . 1 12 12 DT H73 H 1 1.881 0.01 . 3 . . . . . 12 DT H73 . 53696 1 121 . 1 . 1 12 12 DT P P 31 -4.898 0.05 . 1 . . . . . 12 DT P . 53696 1 122 . 1 . 1 13 13 DT H1' H 1 5.602 0.01 . 1 . . . . . 13 DT H1' . 53696 1 123 . 1 . 1 13 13 DT H2' H 1 2.134 0.01 . 1 . . . . . 13 DT H2' . 53696 1 124 . 1 . 1 13 13 DT H2'' H 1 1.997 0.01 . 1 . . . . . 13 DT H2'' . 53696 1 125 . 1 . 1 13 13 DT H3' H 1 4.620 0.01 . 1 . . . . . 13 DT H3' . 53696 1 126 . 1 . 1 13 13 DT H4' H 1 3.560 0.01 . 1 . . . . . 13 DT H4' . 53696 1 127 . 1 . 1 13 13 DT H5' H 1 3.666 0.01 . 2 . . . . . 13 DT H5' . 53696 1 128 . 1 . 1 13 13 DT H5'' H 1 3.617 0.01 . 2 . . . . . 13 DT H5'' . 53696 1 129 . 1 . 1 13 13 DT H6 H 1 7.338 0.01 . 1 . . . . . 13 DT H6 . 53696 1 130 . 1 . 1 13 13 DT H71 H 1 1.628 0.01 . 3 . . . . . 13 DT H71 . 53696 1 131 . 1 . 1 13 13 DT H72 H 1 1.628 0.01 . 3 . . . . . 13 DT H72 . 53696 1 132 . 1 . 1 13 13 DT H73 H 1 1.628 0.01 . 3 . . . . . 13 DT H73 . 53696 1 133 . 1 . 1 13 13 DT P P 31 -4.550 0.05 . 1 . . . . . 13 DT P . 53696 1 134 . 1 . 1 14 14 DT H1' H 1 5.461 0.01 . 1 . . . . . 14 DT H1' . 53696 1 135 . 1 . 1 14 14 DT H2' H 1 1.845 0.01 . 1 . . . . . 14 DT H2' . 53696 1 136 . 1 . 1 14 14 DT H2'' H 1 2.442 0.01 . 1 . . . . . 14 DT H2'' . 53696 1 137 . 1 . 1 14 14 DT H3' H 1 4.825 0.01 . 1 . . . . . 14 DT H3' . 53696 1 138 . 1 . 1 14 14 DT H4' H 1 4.540 0.01 . 1 . . . . . 14 DT H4' . 53696 1 139 . 1 . 1 14 14 DT H5' H 1 4.080 0.01 . 2 . . . . . 14 DT H5' . 53696 1 140 . 1 . 1 14 14 DT H5'' H 1 4.037 0.01 . 2 . . . . . 14 DT H5'' . 53696 1 141 . 1 . 1 14 14 DT H6 H 1 7.236 0.01 . 1 . . . . . 14 DT H6 . 53696 1 142 . 1 . 1 14 14 DT H71 H 1 1.569 0.01 . 3 . . . . . 14 DT H71 . 53696 1 143 . 1 . 1 14 14 DT H72 H 1 1.569 0.01 . 3 . . . . . 14 DT H72 . 53696 1 144 . 1 . 1 14 14 DT H73 H 1 1.569 0.01 . 3 . . . . . 14 DT H73 . 53696 1 145 . 1 . 1 14 14 DT P P 31 -4.094 0.05 . 1 . . . . . 14 DT P . 53696 1 146 . 1 . 1 15 15 DT H1' H 1 6.372 0.01 . 1 . . . . . 15 DT H1' . 53696 1 147 . 1 . 1 15 15 DT H2' H 1 2.184 0.01 . 1 . . . . . 15 DT H2' . 53696 1 148 . 1 . 1 15 15 DT H2'' H 1 2.463 0.01 . 1 . . . . . 15 DT H2'' . 53696 1 149 . 1 . 1 15 15 DT H3' H 1 4.551 0.01 . 1 . . . . . 15 DT H3' . 53696 1 150 . 1 . 1 15 15 DT H4' H 1 3.056 0.01 . 1 . . . . . 15 DT H4' . 53696 1 151 . 1 . 1 15 15 DT H5' H 1 3.042 0.01 . 2 . . . . . 15 DT H5' . 53696 1 152 . 1 . 1 15 15 DT H5'' H 1 2.882 0.01 . 2 . . . . . 15 DT H5'' . 53696 1 153 . 1 . 1 15 15 DT H6 H 1 7.667 0.01 . 1 . . . . . 15 DT H6 . 53696 1 154 . 1 . 1 15 15 DT H71 H 1 1.800 0.01 . 3 . . . . . 15 DT H71 . 53696 1 155 . 1 . 1 15 15 DT H72 H 1 1.800 0.01 . 3 . . . . . 15 DT H72 . 53696 1 156 . 1 . 1 15 15 DT H73 H 1 1.800 0.01 . 3 . . . . . 15 DT H73 . 53696 1 157 . 1 . 1 15 15 DT P P 31 -5.943 0.05 . 1 . . . . . 15 DT P . 53696 1 158 . 1 . 1 16 16 DG H1' H 1 6.139 0.01 . 1 . . . . . 16 DG H1' . 53696 1 159 . 1 . 1 16 16 DG H2' H 1 3.608 0.01 . 1 . . . . . 16 DG H2' . 53696 1 160 . 1 . 1 16 16 DG H2'' H 1 2.966 0.01 . 1 . . . . . 16 DG H2'' . 53696 1 161 . 1 . 1 16 16 DG H3' H 1 4.949 0.01 . 1 . . . . . 16 DG H3' . 53696 1 162 . 1 . 1 16 16 DG H4' H 1 4.490 0.01 . 1 . . . . . 16 DG H4' . 53696 1 163 . 1 . 1 16 16 DG H5' H 1 4.597 0.01 . 2 . . . . . 16 DG H5' . 53696 1 164 . 1 . 1 16 16 DG H5'' H 1 4.147 0.01 . 2 . . . . . 16 DG H5'' . 53696 1 165 . 1 . 1 16 16 DG H8 H 1 7.620 0.01 . 1 . . . . . 16 DG H8 . 53696 1 166 . 1 . 1 16 16 DG P P 31 -4.826 0.05 . 1 . . . . . 16 DG P . 53696 1 167 . 1 . 1 17 17 DG H1' H 1 6.245 0.01 . 1 . . . . . 17 DG H1' . 53696 1 168 . 1 . 1 17 17 DG H2' H 1 2.647 0.01 . 1 . . . . . 17 DG H2' . 53696 1 169 . 1 . 1 17 17 DG H2'' H 1 2.464 0.01 . 1 . . . . . 17 DG H2'' . 53696 1 170 . 1 . 1 17 17 DG H3' H 1 4.789 0.01 . 1 . . . . . 17 DG H3' . 53696 1 171 . 1 . 1 17 17 DG H4' H 1 4.276 0.01 . 1 . . . . . 17 DG H4' . 53696 1 172 . 1 . 1 17 17 DG H5' H 1 4.298 0.01 . 2 . . . . . 17 DG H5' . 53696 1 173 . 1 . 1 17 17 DG H5'' H 1 4.215 0.01 . 2 . . . . . 17 DG H5'' . 53696 1 174 . 1 . 1 17 17 DG H8 H 1 8.103 0.01 . 1 . . . . . 17 DG H8 . 53696 1 175 . 1 . 1 17 17 DG P P 31 -4.425 0.05 . 1 . . . . . 17 DG P . 53696 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 53696 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Name 15C_H2O _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-13C HMBC' . . . 53696 2 2 '2D 1H-1H NOESY' . . . 53696 2 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 53696 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 DG H1 H 1 12.265 0.01 . 1 . . . . . 1 DG H1 . 53696 2 2 . 1 . 1 1 1 DG H1' H 1 5.953 0.01 . 1 . . . . . 1 DG H1' . 53696 2 3 . 1 . 1 1 1 DG H8 H 1 7.557 0.01 . 1 . . . . . 1 DG H8 . 53696 2 4 . 1 . 1 1 1 DG C5 C 13 115.790 0.20 . 1 . . . . . 1 DG C5 . 53696 2 5 . 1 . 1 2 2 DG H1 H 1 12.234 0.01 . 1 . . . . . 2 DG H1 . 53696 2 6 . 1 . 1 2 2 DG H1' H 1 6.042 0.01 . 1 . . . . . 2 DG H1' . 53696 2 7 . 1 . 1 2 2 DG H8 H 1 7.886 0.01 . 1 . . . . . 2 DG H8 . 53696 2 8 . 1 . 1 2 2 DG C5 C 13 115.127 0.20 . 1 . . . . . 2 DG C5 . 53696 2 9 . 1 . 1 3 3 DT H1' H 1 5.800 0.01 . 1 . . . . . 3 DT H1' . 53696 2 10 . 1 . 1 3 3 DT H6 H 1 7.319 0.01 . 1 . . . . . 3 DT H6 . 53696 2 11 . 1 . 1 4 4 DT H1' H 1 5.903 0.01 . 1 . . . . . 4 DT H1' . 53696 2 12 . 1 . 1 4 4 DT H6 H 1 7.509 0.01 . 1 . . . . . 4 DT H6 . 53696 2 13 . 1 . 1 7 7 DG H1 H 1 11.729 0.01 . 1 . . . . . 7 DG H1 . 53696 2 14 . 1 . 1 7 7 DG H1' H 1 6.135 0.01 . 1 . . . . . 7 DG H1' . 53696 2 15 . 1 . 1 7 7 DG H8 H 1 7.771 0.01 . 1 . . . . . 7 DG H8 . 53696 2 16 . 1 . 1 7 7 DG C5 C 13 115.996 0.20 . 1 . . . . . 7 DG C5 . 53696 2 17 . 1 . 1 8 8 DG H1 H 1 12.082 0.01 . 1 . . . . . 8 DG H1 . 53696 2 18 . 1 . 1 8 8 DG H1' H 1 5.967 0.01 . 1 . . . . . 8 DG H1' . 53696 2 19 . 1 . 1 8 8 DG H8 H 1 7.909 0.01 . 1 . . . . . 8 DG H8 . 53696 2 20 . 1 . 1 8 8 DG C5 C 13 114.532 0.20 . 1 . . . . . 8 DG C5 . 53696 2 21 . 1 . 1 10 10 DG H1 H 1 11.627 0.01 . 1 . . . . . 10 DG H1 . 53696 2 22 . 1 . 1 10 10 DG H1' H 1 5.936 0.01 . 1 . . . . . 10 DG H1' . 53696 2 23 . 1 . 1 10 10 DG H8 H 1 7.153 0.01 . 1 . . . . . 10 DG H8 . 53696 2 24 . 1 . 1 10 10 DG C5 C 13 116.415 0.20 . 1 . . . . . 10 DG C5 . 53696 2 25 . 1 . 1 11 11 DG H1 H 1 11.989 0.01 . 1 . . . . . 11 DG H1 . 53696 2 26 . 1 . 1 11 11 DG H1' H 1 6.116 0.01 . 1 . . . . . 11 DG H1' . 53696 2 27 . 1 . 1 11 11 DG H8 H 1 7.877 0.01 . 1 . . . . . 11 DG H8 . 53696 2 28 . 1 . 1 11 11 DG C5 C 13 114.350 0.20 . 1 . . . . . 11 DG C5 . 53696 2 29 . 1 . 1 12 12 DT H1' H 1 5.774 0.01 . 1 . . . . . 12 DT H1' . 53696 2 30 . 1 . 1 12 12 DT H6 H 1 7.146 0.01 . 1 . . . . . 12 DT H6 . 53696 2 31 . 1 . 1 13 13 DT H1' H 1 5.602 0.01 . 1 . . . . . 13 DT H1' . 53696 2 32 . 1 . 1 13 13 DT H6 H 1 7.335 0.01 . 1 . . . . . 13 DT H6 . 53696 2 33 . 1 . 1 14 14 DT H3 H 1 9.080 0.01 . 1 . . . . . 14 DT H3 . 53696 2 34 . 1 . 1 16 16 DG H1 H 1 12.690 0.01 . 1 . . . . . 16 DG H1 . 53696 2 35 . 1 . 1 16 16 DG H1' H 1 6.136 0.01 . 1 . . . . . 16 DG H1' . 53696 2 36 . 1 . 1 16 16 DG H8 H 1 7.626 0.01 . 1 . . . . . 16 DG H8 . 53696 2 37 . 1 . 1 16 16 DG C5 C 13 116.104 0.20 . 1 . . . . . 16 DG C5 . 53696 2 38 . 1 . 1 17 17 DG H1 H 1 12.008 0.01 . 1 . . . . . 17 DG H1 . 53696 2 39 . 1 . 1 17 17 DG H1' H 1 6.245 0.01 . 1 . . . . . 17 DG H1' . 53696 2 40 . 1 . 1 17 17 DG H8 H 1 8.101 0.01 . 1 . . . . . 17 DG H8 . 53696 2 41 . 1 . 1 17 17 DG C5 C 13 114.424 0.20 . 1 . . . . . 17 DG C5 . 53696 2 stop_ save_