################################### # 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_proton_shifts _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode proton_shifts _Assigned_chem_shift_list.Entry_ID 25746 _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 $chemical_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' . . . 25746 1 2 '2D 1H-1H NOESY' . . . 25746 1 3 '1D 15N-filtered 1H NMR' . . . 25746 1 4 '1D 1H NMR' . . . 25746 1 5 '2D 1H-1H HMBC' . . . 25746 1 6 '2D 1H-1H NOESY' . . . 25746 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.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 5.784 . . . . . . A 1 DT H1' . 25746 1 2 . 1 1 1 1 DT H2' H 1 1.938 . . . . . . A 1 DT H2' . 25746 1 3 . 1 1 1 1 DT H2'' H 1 2.291 . . . . . . A 1 DT H2'' . 25746 1 4 . 1 1 1 1 DT H3' H 1 4.522 . . . . . . A 1 DT H3' . 25746 1 5 . 1 1 1 1 DT H4' H 1 3.817 . . . . . . A 1 DT H4' . 25746 1 6 . 1 1 1 1 DT H5' H 1 3.480 . . . . . . A 1 DT H5' . 25746 1 7 . 1 1 1 1 DT H6 H 1 7.212 . . . . . . A 1 DT H6 . 25746 1 8 . 1 1 1 1 DT H71 H 1 1.573 . . . . . . A 1 DT H7 . 25746 1 9 . 1 1 1 1 DT H72 H 1 1.573 . . . . . . A 1 DT H7 . 25746 1 10 . 1 1 1 1 DT H73 H 1 1.573 . . . . . . A 1 DT H7 . 25746 1 11 . 1 1 2 2 DT H1' H 1 5.708 . . . . . . A 2 DT H1' . 25746 1 12 . 1 1 2 2 DT H2' H 1 1.758 . . . . . . A 2 DT H2' . 25746 1 13 . 1 1 2 2 DT H2'' H 1 2.274 . . . . . . A 2 DT H2'' . 25746 1 14 . 1 1 2 2 DT H3' H 1 4.560 . . . . . . A 2 DT H3' . 25746 1 15 . 1 1 2 2 DT H4' H 1 3.428 . . . . . . A 2 DT H4' . 25746 1 16 . 1 1 2 2 DT H5' H 1 3.152 . . . . . . A 2 DT H5' . 25746 1 17 . 1 1 2 2 DT H5'' H 1 3.660 . . . . . . A 2 DT H5'' . 25746 1 18 . 1 1 2 2 DT H6 H 1 7.230 . . . . . . A 2 DT H6 . 25746 1 19 . 1 1 2 2 DT H71 H 1 1.506 . . . . . . A 2 DT H7 . 25746 1 20 . 1 1 2 2 DT H72 H 1 1.506 . . . . . . A 2 DT H7 . 25746 1 21 . 1 1 2 2 DT H73 H 1 1.506 . . . . . . A 2 DT H7 . 25746 1 22 . 1 1 3 3 DG H1 H 1 11.988 . . . . . . A 3 DG H1 . 25746 1 23 . 1 1 3 3 DG H1' H 1 6.423 . . . . . . A 3 DG H1' . 25746 1 24 . 1 1 3 3 DG H2' H 1 2.938 . . . . . . A 3 DG H2' . 25746 1 25 . 1 1 3 3 DG H2'' H 1 3.119 . . . . . . A 3 DG H2'' . 25746 1 26 . 1 1 3 3 DG H3' H 1 5.013 . . . . . . A 3 DG H3' . 25746 1 27 . 1 1 3 3 DG H4' H 1 3.957 . . . . . . A 3 DG H4' . 25746 1 28 . 1 1 3 3 DG H5' H 1 3.578 . . . . . . A 3 DG H5' . 25746 1 29 . 1 1 3 3 DG H5'' H 1 3.650 . . . . . . A 3 DG H5'' . 25746 1 30 . 1 1 3 3 DG H8 H 1 8.128 . . . . . . A 3 DG H8 . 25746 1 31 . 1 1 4 4 DT H1' H 1 6.433 . . . . . . A 4 DT H1' . 25746 1 32 . 1 1 4 4 DT H2' H 1 2.388 . . . . . . A 4 DT H2' . 25746 1 33 . 1 1 4 4 DT H2'' H 1 2.607 . . . . . . A 4 DT H2'' . 25746 1 34 . 1 1 4 4 DT H3' H 1 4.952 . . . . . . A 4 DT H3' . 25746 1 35 . 1 1 4 4 DT H4' H 1 4.066 . . . . . . A 4 DT H4' . 25746 1 36 . 1 1 4 4 DT H6 H 1 7.700 . . . . . . A 4 DT H6 . 25746 1 37 . 1 1 4 4 DT H71 H 1 1.956 . . . . . . A 4 DT H7 . 25746 1 38 . 1 1 4 4 DT H72 H 1 1.956 . . . . . . A 4 DT H7 . 25746 1 39 . 1 1 4 4 DT H73 H 1 1.956 . . . . . . A 4 DT H7 . 25746 1 40 . 1 1 5 5 DG H1 H 1 12.000 . . . . . . A 5 DG H1 . 25746 1 41 . 1 1 5 5 DG H1' H 1 6.409 . . . . . . A 5 DG H1' . 25746 1 42 . 1 1 5 5 DG H2' H 1 2.318 . . . . . . A 5 DG H2' . 25746 1 43 . 1 1 5 5 DG H2'' H 1 2.872 . . . . . . A 5 DG H2'' . 25746 1 44 . 1 1 5 5 DG H3' H 1 5.095 . . . . . . A 5 DG H3' . 25746 1 45 . 1 1 5 5 DG H4' H 1 4.197 . . . . . . A 5 DG H4' . 25746 1 46 . 1 1 5 5 DG H8 H 1 7.553 . . . . . . A 5 DG H8 . 25746 1 47 . 1 1 7 7 DG H1 H 1 11.988 . . . . . . A 7 DG H1 . 25746 1 48 . 1 1 7 7 DG H1' H 1 6.183 . . . . . . A 7 DG H1' . 25746 1 49 . 1 1 7 7 DG H2' H 1 2.467 . . . . . . A 7 DG H2' . 25746 1 50 . 1 1 7 7 DG H2'' H 1 2.985 . . . . . . A 7 DG H2'' . 25746 1 51 . 1 1 7 7 DG H3' H 1 5.122 . . . . . . A 7 DG H3' . 25746 1 52 . 1 1 7 7 DG H8 H 1 8.139 . . . . . . A 7 DG H8 . 25746 1 53 . 1 1 8 8 DG H1 H 1 11.470 . . . . . . A 8 DG H1 . 25746 1 54 . 1 1 8 8 DG H1' H 1 6.225 . . . . . . A 8 DG H1' . 25746 1 55 . 1 1 8 8 DG H2' H 1 2.648 . . . . . . A 8 DG H2' . 25746 1 56 . 1 1 8 8 DG H2'' H 1 2.984 . . . . . . A 8 DG H2'' . 25746 1 57 . 1 1 8 8 DG H3' H 1 5.064 . . . . . . A 8 DG H3' . 25746 1 58 . 1 1 8 8 DG H4' H 1 4.305 . . . . . . A 8 DG H4' . 25746 1 59 . 1 1 8 8 DG H8 H 1 8.025 . . . . . . A 8 DG H8 . 25746 1 60 . 1 1 9 9 DG H1 H 1 11.003 . . . . . . A 9 DG H1 . 25746 1 61 . 1 1 9 9 DG H1' H 1 6.468 . . . . . . A 9 DG H1' . 25746 1 62 . 1 1 9 9 DG H2' H 1 2.453 . . . . . . A 9 DG H2' . 25746 1 63 . 1 1 9 9 DG H2'' H 1 2.710 . . . . . . A 9 DG H2'' . 25746 1 64 . 1 1 9 9 DG H3' H 1 5.169 . . . . . . A 9 DG H3' . 25746 1 65 . 1 1 9 9 DG H4' H 1 4.315 . . . . . . A 9 DG H4' . 25746 1 66 . 1 1 9 9 DG H8 H 1 7.815 . . . . . . A 9 DG H8 . 25746 1 67 . 1 1 11 11 DG H1 H 1 11.760 . . . . . . A 11 DG H1 . 25746 1 68 . 1 1 11 11 DG H1' H 1 6.134 . . . . . . A 11 DG H1' . 25746 1 69 . 1 1 11 11 DG H2' H 1 2.557 . . . . . . A 11 DG H2' . 25746 1 70 . 1 1 11 11 DG H2'' H 1 2.999 . . . . . . A 11 DG H2'' . 25746 1 71 . 1 1 11 11 DG H3' H 1 5.075 . . . . . . A 11 DG H3' . 25746 1 72 . 1 1 11 11 DG H4' H 1 4.280 . . . . . . A 11 DG H4' . 25746 1 73 . 1 1 11 11 DG H8 H 1 8.022 . . . . . . A 11 DG H8 . 25746 1 74 . 1 1 12 12 DG H1 H 1 11.440 . . . . . . A 12 DG H1 . 25746 1 75 . 1 1 12 12 DG H1' H 1 6.219 . . . . . . A 12 DG H1' . 25746 1 76 . 1 1 12 12 DG H2' H 1 2.650 . . . . . . A 12 DG H2' . 25746 1 77 . 1 1 12 12 DG H2'' H 1 2.920 . . . . . . A 12 DG H2'' . 25746 1 78 . 1 1 12 12 DG H3' H 1 5.130 . . . . . . A 12 DG H3' . 25746 1 79 . 1 1 12 12 DG H4' H 1 4.263 . . . . . . A 12 DG H4' . 25746 1 80 . 1 1 12 12 DG H8 H 1 7.924 . . . . . . A 12 DG H8 . 25746 1 81 . 1 1 13 13 DG H1 H 1 11.110 . . . . . . A 13 DG H1 . 25746 1 82 . 1 1 13 13 DG H1' H 1 6.489 . . . . . . A 13 DG H1' . 25746 1 83 . 1 1 13 13 DG H2' H 1 2.581 . . . . . . A 13 DG H2' . 25746 1 84 . 1 1 13 13 DG H2'' H 1 2.705 . . . . . . A 13 DG H2'' . 25746 1 85 . 1 1 13 13 DG H3' H 1 5.099 . . . . . . A 13 DG H3' . 25746 1 86 . 1 1 13 13 DG H4' H 1 4.310 . . . . . . A 13 DG H4' . 25746 1 87 . 1 1 13 13 DG H8 H 1 7.837 . . . . . . A 13 DG H8 . 25746 1 88 . 1 1 15 15 DG H1 H 1 11.440 . . . . . . A 15 DG H1 . 25746 1 89 . 1 1 15 15 DG H1' H 1 6.075 . . . . . . A 15 DG H1' . 25746 1 90 . 1 1 15 15 DG H2' H 1 2.397 . . . . . . A 15 DG H2' . 25746 1 91 . 1 1 15 15 DG H2'' H 1 2.807 . . . . . . A 15 DG H2'' . 25746 1 92 . 1 1 15 15 DG H3' H 1 5.141 . . . . . . A 15 DG H3' . 25746 1 93 . 1 1 15 15 DG H4' H 1 4.317 . . . . . . A 15 DG H4' . 25746 1 94 . 1 1 15 15 DG H8 H 1 7.939 . . . . . . A 15 DG H8 . 25746 1 95 . 1 1 16 16 DG H1 H 1 11.640 . . . . . . A 16 DG H1 . 25746 1 96 . 1 1 16 16 DG H1' H 1 6.034 . . . . . . A 16 DG H1' . 25746 1 97 . 1 1 16 16 DG H2' H 1 2.739 . . . . . . A 16 DG H2' . 25746 1 98 . 1 1 16 16 DG H3' H 1 5.094 . . . . . . A 16 DG H3' . 25746 1 99 . 1 1 16 16 DG H4' H 1 4.325 . . . . . . A 16 DG H4' . 25746 1 100 . 1 1 16 16 DG H8 H 1 8.020 . . . . . . A 16 DG H8 . 25746 1 101 . 1 1 17 17 DG H1' H 1 6.270 . . . . . . A 17 DG H1' . 25746 1 102 . 1 1 17 17 DG H2' H 1 2.431 . . . . . . A 17 DG H2' . 25746 1 103 . 1 1 17 17 DG H2'' H 1 2.589 . . . . . . A 17 DG H2'' . 25746 1 104 . 1 1 17 17 DG H3' H 1 4.893 . . . . . . A 17 DG H3' . 25746 1 105 . 1 1 17 17 DG H4' H 1 4.267 . . . . . . A 17 DG H4' . 25746 1 106 . 1 1 17 17 DG H8 H 1 7.803 . . . . . . A 17 DG H8 . 25746 1 107 . 1 1 18 18 DT H1' H 1 6.003 . . . . . . A 18 DT H1' . 25746 1 108 . 1 1 18 18 DT H2' H 1 2.106 . . . . . . A 18 DT H2' . 25746 1 109 . 1 1 18 18 DT H3' H 1 4.456 . . . . . . A 18 DT H3' . 25746 1 110 . 1 1 18 18 DT H4' H 1 4.050 . . . . . . A 18 DT H4' . 25746 1 111 . 1 1 18 18 DT H6 H 1 7.273 . . . . . . A 18 DT H6 . 25746 1 112 . 1 1 18 18 DT H71 H 1 1.607 . . . . . . A 18 DT H7 . 25746 1 113 . 1 1 18 18 DT H72 H 1 1.607 . . . . . . A 18 DT H7 . 25746 1 114 . 1 1 18 18 DT H73 H 1 1.607 . . . . . . A 18 DT H7 . 25746 1 stop_ save_