################################### # 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 34386 _Assigned_chem_shift_list.ID 1 _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 NOESY' . . . 34386 1 2 '2D NOESY' . . . 34386 1 3 '2D TOCSY' . . . 34386 1 4 '2D DQF COSY' . . . 34386 1 5 '1D 15N-edited HSQC' . . . 34386 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 . . 34386 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 11.215 0.003 8 . . . . . A 1 DG H1 . 34386 1 2 . 1 . 1 1 1 DG H1' H 1 6.154 0.002 15 . . . . . A 1 DG H1' . 34386 1 3 . 1 . 1 1 1 DG H2' H 1 2.885 0.002 19 . . . . . A 1 DG H2' . 34386 1 4 . 1 . 1 1 1 DG H2'' H 1 2.599 0.002 14 . . . . . A 1 DG H2'' . 34386 1 5 . 1 . 1 1 1 DG H3' H 1 4.877 0.003 15 . . . . . A 1 DG H3' . 34386 1 6 . 1 . 1 1 1 DG H4' H 1 4.326 0.002 15 . . . . . A 1 DG H4' . 34386 1 7 . 1 . 1 1 1 DG H5' H 1 3.753 0.003 11 . . . . . A 1 DG H5' . 34386 1 8 . 1 . 1 1 1 DG H5'' H 1 3.878 0.002 11 . . . . . A 1 DG H5'' . 34386 1 9 . 1 . 1 1 1 DG H8 H 1 6.971 0.003 24 . . . . . A 1 DG H8 . 34386 1 10 . 1 . 1 1 1 DG H21 H 1 8.849 0.002 4 . . . . . A 1 DG H21 . 34386 1 11 . 1 . 1 2 2 DT H1' H 1 6.263 0.001 12 . . . . . A 2 DT H1' . 34386 1 12 . 1 . 1 2 2 DT H2' H 1 2.287 0.003 10 . . . . . A 2 DT H2' . 34386 1 13 . 1 . 1 2 2 DT H2'' H 1 2.417 0.003 8 . . . . . A 2 DT H2'' . 34386 1 14 . 1 . 1 2 2 DT H3' H 1 4.717 0.001 2 . . . . . A 2 DT H3' . 34386 1 15 . 1 . 1 2 2 DT H4' H 1 4.277 0.003 11 . . . . . A 2 DT H4' . 34386 1 16 . 1 . 1 2 2 DT H5' H 1 4.043 0.003 4 . . . . . A 2 DT H5' . 34386 1 17 . 1 . 1 2 2 DT H5'' H 1 3.992 0.002 5 . . . . . A 2 DT H5'' . 34386 1 18 . 1 . 1 2 2 DT H6 H 1 7.633 0.003 13 . . . . . A 2 DT H6 . 34386 1 19 . 1 . 1 2 2 DT H71 H 1 1.719 0.001 8 . . . . . A 2 DT H71 . 34386 1 20 . 1 . 1 2 2 DT H72 H 1 1.719 0.001 8 . . . . . A 2 DT H72 . 34386 1 21 . 1 . 1 2 2 DT H73 H 1 1.719 0.001 8 . . . . . A 2 DT H73 . 34386 1 22 . 1 . 1 3 3 DG H1 H 1 10.874 0.001 12 . . . . . A 3 DG H1 . 34386 1 23 . 1 . 1 3 3 DG H1' H 1 5.073 0.003 16 . . . . . A 3 DG H1' . 34386 1 24 . 1 . 1 3 3 DG H2' H 1 1.901 0.003 9 . . . . . A 3 DG H2' . 34386 1 25 . 1 . 1 3 3 DG H2'' H 1 1.972 0.003 9 . . . . . A 3 DG H2'' . 34386 1 26 . 1 . 1 3 3 DG H3' H 1 4.855 0.002 9 . . . . . A 3 DG H3' . 34386 1 27 . 1 . 1 3 3 DG H4' H 1 4.134 0.003 13 . . . . . A 3 DG H4' . 34386 1 28 . 1 . 1 3 3 DG H5' H 1 3.974 0.002 5 . . . . . A 3 DG H5' . 34386 1 29 . 1 . 1 3 3 DG H5'' H 1 3.896 0.003 5 . . . . . A 3 DG H5'' . 34386 1 30 . 1 . 1 3 3 DG H8 H 1 6.905 0.002 23 . . . . . A 3 DG H8 . 34386 1 31 . 1 . 1 3 3 DG H21 H 1 9.234 0 1 . . . . . A 3 DG H21 . 34386 1 32 . 1 . 1 3 3 DG H22 H 1 5.767 0 1 . . . . . A 3 DG H22 . 34386 1 33 . 1 . 1 4 4 DT H1' H 1 6.125 0.002 14 . . . . . A 4 DT H1' . 34386 1 34 . 1 . 1 4 4 DT H2' H 1 1.577 0.002 16 . . . . . A 4 DT H2' . 34386 1 35 . 1 . 1 4 4 DT H2'' H 1 2.554 0.002 12 . . . . . A 4 DT H2'' . 34386 1 36 . 1 . 1 4 4 DT H3 H 1 11.902 0.002 10 . . . . . A 4 DT H3 . 34386 1 37 . 1 . 1 4 4 DT H3' H 1 4.778 0.001 7 . . . . . A 4 DT H3' . 34386 1 38 . 1 . 1 4 4 DT H4' H 1 4.396 0.003 11 . . . . . A 4 DT H4' . 34386 1 39 . 1 . 1 4 4 DT H5' H 1 4.136 0.002 6 . . . . . A 4 DT H5' . 34386 1 40 . 1 . 1 4 4 DT H5'' H 1 3.954 0.003 6 . . . . . A 4 DT H5'' . 34386 1 41 . 1 . 1 4 4 DT H6 H 1 7.838 0.001 16 . . . . . A 4 DT H6 . 34386 1 42 . 1 . 1 4 4 DT H71 H 1 1.811 0.001 9 . . . . . A 4 DT H71 . 34386 1 43 . 1 . 1 4 4 DT H72 H 1 1.811 0.001 9 . . . . . A 4 DT H72 . 34386 1 44 . 1 . 1 4 4 DT H73 H 1 1.811 0.001 9 . . . . . A 4 DT H73 . 34386 1 45 . 1 . 1 5 5 DG H1' H 1 5.621 0.002 17 . . . . . A 5 DG H1' . 34386 1 46 . 1 . 1 5 5 DG H2' H 1 1.893 0.002 11 . . . . . A 5 DG H2' . 34386 1 47 . 1 . 1 5 5 DG H2'' H 1 2.049 0.003 12 . . . . . A 5 DG H2'' . 34386 1 48 . 1 . 1 5 5 DG H3' H 1 4.477 0.003 13 . . . . . A 5 DG H3' . 34386 1 49 . 1 . 1 5 5 DG H4' H 1 3.874 0.002 9 . . . . . A 5 DG H4' . 34386 1 50 . 1 . 1 5 5 DG H5'' H 1 3.998 0.003 6 . . . . . A 5 DG H5'' . 34386 1 51 . 1 . 1 5 5 DG H8 H 1 7.536 0.002 22 . . . . . A 5 DG H8 . 34386 1 52 . 1 . 1 6 6 DT H1' H 1 5.933 0.001 14 . . . . . A 6 DT H1' . 34386 1 53 . 1 . 1 6 6 DT H2' H 1 1.77 0.002 14 . . . . . A 6 DT H2' . 34386 1 54 . 1 . 1 6 6 DT H2'' H 1 1.937 0.002 14 . . . . . A 6 DT H2'' . 34386 1 55 . 1 . 1 6 6 DT H3' H 1 4.439 0.003 15 . . . . . A 6 DT H3' . 34386 1 56 . 1 . 1 6 6 DT H4' H 1 4.031 0.002 18 . . . . . A 6 DT H4' . 34386 1 57 . 1 . 1 6 6 DT H5' H 1 2.541 0.003 10 . . . . . A 6 DT H5' . 34386 1 58 . 1 . 1 6 6 DT H5'' H 1 3.382 0.003 10 . . . . . A 6 DT H5'' . 34386 1 59 . 1 . 1 6 6 DT H6 H 1 7.113 0.001 18 . . . . . A 6 DT H6 . 34386 1 60 . 1 . 1 6 6 DT H71 H 1 1.237 0 5 . . . . . A 6 DT H71 . 34386 1 61 . 1 . 1 6 6 DT H72 H 1 1.237 0 5 . . . . . A 6 DT H72 . 34386 1 62 . 1 . 1 6 6 DT H73 H 1 1.237 0 5 . . . . . A 6 DT H73 . 34386 1 63 . 1 . 1 7 7 DG H1 H 1 11.992 0.002 9 . . . . . A 7 DG H1 . 34386 1 64 . 1 . 1 7 7 DG H1' H 1 6.105 0.002 21 . . . . . A 7 DG H1' . 34386 1 65 . 1 . 1 7 7 DG H2' H 1 2.415 0.002 20 . . . . . A 7 DG H2' . 34386 1 66 . 1 . 1 7 7 DG H2'' H 1 2.746 0.003 23 . . . . . A 7 DG H2'' . 34386 1 67 . 1 . 1 7 7 DG H3' H 1 5.242 0.003 18 . . . . . A 7 DG H3' . 34386 1 68 . 1 . 1 7 7 DG H4' H 1 4.033 0.002 11 . . . . . A 7 DG H4' . 34386 1 69 . 1 . 1 7 7 DG H8 H 1 7.416 0.002 22 . . . . . A 7 DG H8 . 34386 1 70 . 1 . 1 7 7 DG H21 H 1 8.302 0 1 . . . . . A 7 DG H21 . 34386 1 71 . 1 . 1 7 7 DG H22 H 1 6.922 0 1 . . . . . A 7 DG H22 . 34386 1 72 . 1 . 1 8 8 DG H1 H 1 11.927 0.003 11 . . . . . A 8 DG H1 . 34386 1 73 . 1 . 1 8 8 DG H1' H 1 5.583 0.003 19 . . . . . A 8 DG H1' . 34386 1 74 . 1 . 1 8 8 DG H2' H 1 2.276 0.003 8 . . . . . A 8 DG H2' . 34386 1 75 . 1 . 1 8 8 DG H2'' H 1 2.497 0.002 7 . . . . . A 8 DG H2'' . 34386 1 76 . 1 . 1 8 8 DG H3' H 1 3.824 0.001 7 . . . . . A 8 DG H3' . 34386 1 77 . 1 . 1 8 8 DG H4' H 1 4.877 0.002 14 . . . . . A 8 DG H4' . 34386 1 78 . 1 . 1 8 8 DG H5' H 1 4.181 0.002 8 . . . . . A 8 DG H5' . 34386 1 79 . 1 . 1 8 8 DG H5'' H 1 3.830 0.003 5 . . . . . A 8 DG H5'' . 34386 1 80 . 1 . 1 8 8 DG H8 H 1 7.731 0.003 19 . . . . . A 8 DG H8 . 34386 1 81 . 1 . 1 8 8 DG H21 H 1 9.070 0.002 8 . . . . . A 8 DG H21 . 34386 1 82 . 1 . 1 9 9 DG H1 H 1 11.216 0.003 12 . . . . . A 9 DG H1 . 34386 1 83 . 1 . 1 9 9 DG H1' H 1 6.117 0.002 17 . . . . . A 9 DG H1' . 34386 1 84 . 1 . 1 9 9 DG H2' H 1 1.800 0.003 15 . . . . . A 9 DG H2' . 34386 1 85 . 1 . 1 9 9 DG H2'' H 1 2.543 0.002 18 . . . . . A 9 DG H2'' . 34386 1 86 . 1 . 1 9 9 DG H3' H 1 4.917 0.002 20 . . . . . A 9 DG H3' . 34386 1 87 . 1 . 1 9 9 DG H4' H 1 4.357 0.003 16 . . . . . A 9 DG H4' . 34386 1 88 . 1 . 1 9 9 DG H5' H 1 4.225 0.003 13 . . . . . A 9 DG H5' . 34386 1 89 . 1 . 1 9 9 DG H5'' H 1 3.938 0.002 14 . . . . . A 9 DG H5'' . 34386 1 90 . 1 . 1 9 9 DG H8 H 1 6.978 0.002 34 . . . . . A 9 DG H8 . 34386 1 91 . 1 . 1 9 9 DG H21 H 1 8.863 0.001 2 . . . . . A 9 DG H21 . 34386 1 92 . 1 . 1 9 9 DG H22 H 1 6.467 0 2 . . . . . A 9 DG H22 . 34386 1 93 . 1 . 1 10 10 DT H1' H 1 6.357 0.002 20 . . . . . A 10 DT H1' . 34386 1 94 . 1 . 1 10 10 DT H2' H 1 2.218 0.002 13 . . . . . A 10 DT H2' . 34386 1 95 . 1 . 1 10 10 DT H2'' H 1 2.455 0.002 13 . . . . . A 10 DT H2'' . 34386 1 96 . 1 . 1 10 10 DT H3' H 1 4.783 0.003 11 . . . . . A 10 DT H3' . 34386 1 97 . 1 . 1 10 10 DT H4' H 1 4.341 0.002 12 . . . . . A 10 DT H4' . 34386 1 98 . 1 . 1 10 10 DT H5' H 1 3.808 0.001 8 . . . . . A 10 DT H5' . 34386 1 99 . 1 . 1 10 10 DT H6 H 1 7.741 0.003 18 . . . . . A 10 DT H6 . 34386 1 100 . 1 . 1 10 10 DT H71 H 1 1.896 0.001 15 . . . . . A 10 DT H71 . 34386 1 101 . 1 . 1 10 10 DT H72 H 1 1.896 0.001 15 . . . . . A 10 DT H72 . 34386 1 102 . 1 . 1 10 10 DT H73 H 1 1.896 0.001 15 . . . . . A 10 DT H73 . 34386 1 103 . 1 . 1 11 11 DG H1 H 1 11.105 0.002 7 . . . . . A 11 DG H1 . 34386 1 104 . 1 . 1 11 11 DG H1' H 1 5.867 0.001 17 . . . . . A 11 DG H1' . 34386 1 105 . 1 . 1 11 11 DG H2' H 1 2.223 0.002 4 . . . . . A 11 DG H2' . 34386 1 106 . 1 . 1 11 11 DG H2'' H 1 2.497 0.003 5 . . . . . A 11 DG H2'' . 34386 1 107 . 1 . 1 11 11 DG H4' H 1 4.253 0.002 6 . . . . . A 11 DG H4' . 34386 1 108 . 1 . 1 11 11 DG H5' H 1 3.938 0 2 . . . . . A 11 DG H5' . 34386 1 109 . 1 . 1 11 11 DG H5'' H 1 3.878 0 1 . . . . . A 11 DG H5'' . 34386 1 110 . 1 . 1 11 11 DG H8 H 1 7.633 0.002 21 . . . . . A 11 DG H8 . 34386 1 111 . 1 . 1 12 12 DT H1' H 1 5.732 0.002 11 . . . . . A 12 DT H1' . 34386 1 112 . 1 . 1 12 12 DT H2' H 1 1.841 0.002 4 . . . . . A 12 DT H2' . 34386 1 113 . 1 . 1 12 12 DT H2'' H 1 1.841 0.003 11 . . . . . A 12 DT H2'' . 34386 1 114 . 1 . 1 12 12 DT H3' H 1 4.150 0.002 15 . . . . . A 12 DT H3' . 34386 1 115 . 1 . 1 12 12 DT H4' H 1 3.545 0.001 13 . . . . . A 12 DT H4' . 34386 1 116 . 1 . 1 12 12 DT H5' H 1 3.676 0.001 8 . . . . . A 12 DT H5' . 34386 1 117 . 1 . 1 12 12 DT H5'' H 1 3.773 0.003 6 . . . . . A 12 DT H5'' . 34386 1 118 . 1 . 1 12 12 DT H6 H 1 7.138 0.001 22 . . . . . A 12 DT H6 . 34386 1 119 . 1 . 1 12 12 DT H71 H 1 1.158 0.002 8 . . . . . A 12 DT H71 . 34386 1 120 . 1 . 1 12 12 DT H72 H 1 1.158 0.002 8 . . . . . A 12 DT H72 . 34386 1 121 . 1 . 1 12 12 DT H73 H 1 1.158 0.002 8 . . . . . A 12 DT H73 . 34386 1 122 . 1 . 1 13 13 DG H1' H 1 5.723 0.001 2 . . . . . A 13 DG H1' . 34386 1 123 . 1 . 1 13 13 DG H2' H 1 2.273 0.002 6 . . . . . A 13 DG H2' . 34386 1 124 . 1 . 1 13 13 DG H2'' H 1 2.375 0.002 10 . . . . . A 13 DG H2'' . 34386 1 125 . 1 . 1 13 13 DG H3' H 1 4.591 0.002 8 . . . . . A 13 DG H3' . 34386 1 126 . 1 . 1 13 13 DG H4' H 1 3.973 0.002 6 . . . . . A 13 DG H4' . 34386 1 127 . 1 . 1 13 13 DG H8 H 1 7.641 0.002 6 . . . . . A 13 DG H8 . 34386 1 128 . 1 . 1 14 14 DT H1' H 1 5.756 0.002 6 . . . . . A 14 DT H1' . 34386 1 129 . 1 . 1 14 14 DT H2' H 1 1.633 0.003 6 . . . . . A 14 DT H2' . 34386 1 130 . 1 . 1 14 14 DT H2'' H 1 2.028 0.003 8 . . . . . A 14 DT H2'' . 34386 1 131 . 1 . 1 14 14 DT H3' H 1 4.514 0.002 5 . . . . . A 14 DT H3' . 34386 1 132 . 1 . 1 14 14 DT H6 H 1 7.067 0.002 7 . . . . . A 14 DT H6 . 34386 1 133 . 1 . 1 14 14 DT H71 H 1 1.387 0.001 3 . . . . . A 14 DT H71 . 34386 1 134 . 1 . 1 14 14 DT H72 H 1 1.387 0.001 3 . . . . . A 14 DT H72 . 34386 1 135 . 1 . 1 14 14 DT H73 H 1 1.387 0.001 3 . . . . . A 14 DT H73 . 34386 1 stop_ save_