################################### # 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 18835 _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' . . . 18835 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 DC H1' H 1 5.547 . . . . . . A 1 DC H1' . 18835 1 2 . 1 1 1 1 DC H2' H 1 2.220 . . . . . . A 1 DC H2' . 18835 1 3 . 1 1 1 1 DC H2'' H 1 1.813 . . . . . . A 1 DC H2'' . 18835 1 4 . 1 1 1 1 DC H3' H 1 4.513 . . . . . . A 1 DC H3' . 18835 1 5 . 1 1 1 1 DC H4' H 1 3.782 . . . . . . A 1 DC H4' . 18835 1 6 . 1 1 1 1 DC H5 H 1 5.645 . . . . . . A 1 DC H5 . 18835 1 7 . 1 1 1 1 DC H5' H 1 3.560 . . . . . . A 1 DC H5' . 18835 1 8 . 1 1 1 1 DC H5'' H 1 3.866 . . . . . . A 1 DC H5'' . 18835 1 9 . 1 1 1 1 DC H6 H 1 7.421 . . . . . . A 1 DC H6 . 18835 1 10 . 1 1 2 2 DG H1' H 1 5.745 . . . . . . A 2 DG H1' . 18835 1 11 . 1 1 2 2 DG H2' H 1 2.572 . . . . . . A 2 DG H2' . 18835 1 12 . 1 1 2 2 DG H2'' H 1 2.422 . . . . . . A 2 DG H2'' . 18835 1 13 . 1 1 2 2 DG H3' H 1 4.799 . . . . . . A 2 DG H3' . 18835 1 14 . 1 1 2 2 DG H4' H 1 4.052 . . . . . . A 2 DG H4' . 18835 1 15 . 1 1 2 2 DG H5' H 1 4.102 . . . . . . A 2 DG H5' . 18835 1 16 . 1 1 2 2 DG H5'' H 1 4.044 . . . . . . A 2 DG H5'' . 18835 1 17 . 1 1 2 2 DG H8 H 1 7.757 . . . . . . A 2 DG H8 . 18835 1 18 . 1 1 3 3 DC H1' H 1 5.503 . . . . . . A 3 DC H1' . 18835 1 19 . 1 1 3 3 DC H2' H 1 2.246 . . . . . . A 3 DC H2' . 18835 1 20 . 1 1 3 3 DC H2'' H 1 1.946 . . . . . . A 3 DC H2'' . 18835 1 21 . 1 1 3 3 DC H3' H 1 4.652 . . . . . . A 3 DC H3' . 18835 1 22 . 1 1 3 3 DC H4' H 1 4.166 . . . . . . A 3 DC H4' . 18835 1 23 . 1 1 3 3 DC H5 H 1 5.299 . . . . . . A 3 DC H5 . 18835 1 24 . 1 1 3 3 DC H5' H 1 3.953 . . . . . . A 3 DC H5' . 18835 1 25 . 1 1 3 3 DC H5'' H 1 4.050 . . . . . . A 3 DC H5'' . 18835 1 26 . 1 1 3 3 DC H6 H 1 7.189 . . . . . . A 3 DC H6 . 18835 1 27 . 1 1 4 4 DG H1' H 1 5.583 . . . . . . A 4 DG H1' . 18835 1 28 . 1 1 4 4 DG H2' H 1 2.607 . . . . . . A 4 DG H2' . 18835 1 29 . 1 1 4 4 DG H2'' H 1 2.407 . . . . . . A 4 DG H2'' . 18835 1 30 . 1 1 4 4 DG H3' H 1 4.830 . . . . . . A 4 DG H3' . 18835 1 31 . 1 1 4 4 DG H4' H 1 4.095 . . . . . . A 4 DG H4' . 18835 1 32 . 1 1 4 4 DG H5' H 1 4.103 . . . . . . A 4 DG H5' . 18835 1 33 . 1 1 4 4 DG H5'' H 1 4.040 . . . . . . A 4 DG H5'' . 18835 1 34 . 1 1 4 4 DG H8 H 1 7.628 . . . . . . A 4 DG H8 . 18835 1 35 . 1 1 5 5 DA H1' H 1 5.723 . . . . . . A 5 DA H1' . 18835 1 36 . 1 1 5 5 DA H2 H 1 7.092 . . . . . . A 5 DA H2 . 18835 1 37 . 1 1 5 5 DA H2' H 1 2.706 . . . . . . A 5 DA H2' . 18835 1 38 . 1 1 5 5 DA H2'' H 1 2.391 . . . . . . A 5 DA H2'' . 18835 1 39 . 1 1 5 5 DA H3' H 1 4.841 . . . . . . A 5 DA H3' . 18835 1 40 . 1 1 5 5 DA H5' H 1 4.039 . . . . . . A 5 DA H5' . 18835 1 41 . 1 1 5 5 DA H5'' H 1 4.232 . . . . . . A 5 DA H5'' . 18835 1 42 . 1 1 5 5 DA H8 H 1 7.828 . . . . . . A 5 DA H8 . 18835 1 43 . 1 1 6 6 DA H1' H 1 5.937 . . . . . . A 6 DA H1' . 18835 1 44 . 1 1 6 6 DA H2 H 1 7.391 . . . . . . A 6 DA H2 . 18835 1 45 . 1 1 6 6 DA H2' H 1 2.693 . . . . . . A 6 DA H2' . 18835 1 46 . 1 1 6 6 DA H2'' H 1 2.385 . . . . . . A 6 DA H2'' . 18835 1 47 . 1 1 6 6 DA H3' H 1 4.825 . . . . . . A 6 DA H3' . 18835 1 48 . 1 1 6 6 DA H4' H 1 3.933 . . . . . . A 6 DA H4' . 18835 1 49 . 1 1 6 6 DA H5' H 1 4.035 . . . . . . A 6 DA H5' . 18835 1 50 . 1 1 6 6 DA H5'' H 1 4.266 . . . . . . A 6 DA H5'' . 18835 1 51 . 1 1 6 6 DA H8 H 1 7.982 . . . . . . A 6 DA H8 . 18835 1 52 . 1 1 7 7 DT H1' H 1 5.596 . . . . . . A 7 DT H1' . 18835 1 53 . 1 1 7 7 DT H2' H 1 2.088 . . . . . . A 7 DT H2' . 18835 1 54 . 1 1 7 7 DT H2'' H 1 1.557 . . . . . . A 7 DT H2'' . 18835 1 55 . 1 1 7 7 DT H3' H 1 4.548 . . . . . . A 7 DT H3' . 18835 1 56 . 1 1 7 7 DT H4' H 1 3.955 . . . . . . A 7 DT H4' . 18835 1 57 . 1 1 7 7 DT H5' H 1 4.043 . . . . . . A 7 DT H5' . 18835 1 58 . 1 1 7 7 DT H5'' H 1 3.957 . . . . . . A 7 DT H5'' . 18835 1 59 . 1 1 7 7 DT H6 H 1 6.807 . . . . . . A 7 DT H6 . 18835 1 60 . 1 1 7 7 DT H71 H 1 1.056 . . . . . . A 7 DT H7 . 18835 1 61 . 1 1 7 7 DT H72 H 1 1.056 . . . . . . A 7 DT H7 . 18835 1 62 . 1 1 7 7 DT H73 H 1 1.056 . . . . . . A 7 DT H7 . 18835 1 63 . 1 1 8 8 DT H1' H 1 5.762 . . . . . . A 8 DT H1' . 18835 1 64 . 1 1 8 8 DT H2' H 1 2.008 . . . . . . A 8 DT H2' . 18835 1 65 . 1 1 8 8 DT H2'' H 1 1.212 . . . . . . A 8 DT H2'' . 18835 1 66 . 1 1 8 8 DT H3' H 1 4.493 . . . . . . A 8 DT H3' . 18835 1 67 . 1 1 8 8 DT H4' H 1 3.798 . . . . . . A 8 DT H4' . 18835 1 68 . 1 1 8 8 DT H5' H 1 3.904 . . . . . . A 8 DT H5' . 18835 1 69 . 1 1 8 8 DT H5'' H 1 3.801 . . . . . . A 8 DT H5'' . 18835 1 70 . 1 1 8 8 DT H6 H 1 6.409 . . . . . . A 8 DT H6 . 18835 1 71 . 1 1 8 8 DT H71 H 1 0.784 . . . . . . A 8 DT H7 . 18835 1 72 . 1 1 8 8 DT H72 H 1 0.784 . . . . . . A 8 DT H7 . 18835 1 73 . 1 1 8 8 DT H73 H 1 0.784 . . . . . . A 8 DT H7 . 18835 1 74 . 1 1 9 9 D3N H10 H 1 6.013 . . . . . . A 9 D3N H10 . 18835 1 75 . 1 1 9 9 D3N H12 H 1 6.477 . . . . . . A 9 D3N H12 . 18835 1 76 . 1 1 9 9 D3N H13 H 1 7.121 . . . . . . A 9 D3N H13 . 18835 1 77 . 1 1 9 9 D3N H14 H 1 7.081 . . . . . . A 9 D3N H14 . 18835 1 78 . 1 1 9 9 D3N H15 H 1 6.936 . . . . . . A 9 D3N H15 . 18835 1 79 . 1 1 9 9 D3N H16 H 1 6.860 . . . . . . A 9 D3N H16 . 18835 1 80 . 1 1 9 9 D3N H3 H 1 3.930 . . . . . . A 9 D3N H3 . 18835 1 81 . 1 1 9 9 D3N H4 H 1 3.739 . . . . . . A 9 D3N H4 . 18835 1 82 . 1 1 9 9 D3N H5 H 1 4.097 . . . . . . A 9 D3N H5 . 18835 1 83 . 1 1 9 9 D3N H6 H 1 4.885 . . . . . . A 9 D3N H6 . 18835 1 84 . 1 1 9 9 D3N H8 H 1 1.654 . . . . . . A 9 D3N H8 . 18835 1 85 . 1 1 9 9 D3N H9 H 1 2.403 . . . . . . A 9 D3N H9 . 18835 1 86 . 1 1 10 10 DG H1' H 1 5.579 . . . . . . A 10 DG H1' . 18835 1 87 . 1 1 10 10 DG H2' H 1 2.569 . . . . . . A 10 DG H2' . 18835 1 88 . 1 1 10 10 DG H2'' H 1 2.413 . . . . . . A 10 DG H2'' . 18835 1 89 . 1 1 10 10 DG H3' H 1 4.741 . . . . . . A 10 DG H3' . 18835 1 90 . 1 1 10 10 DG H4' H 1 3.801 . . . . . . A 10 DG H4' . 18835 1 91 . 1 1 10 10 DG H5' H 1 4.060 . . . . . . A 10 DG H5' . 18835 1 92 . 1 1 10 10 DG H5'' H 1 3.796 . . . . . . A 10 DG H5'' . 18835 1 93 . 1 1 10 10 DG H8 H 1 7.739 . . . . . . A 10 DG H8 . 18835 1 94 . 1 1 11 11 DC H1' H 1 5.612 . . . . . . A 11 DC H1' . 18835 1 95 . 1 1 11 11 DC H2' H 1 2.186 . . . . . . A 11 DC H2' . 18835 1 96 . 1 1 11 11 DC H2'' H 1 1.709 . . . . . . A 11 DC H2'' . 18835 1 97 . 1 1 11 11 DC H3' H 1 4.654 . . . . . . A 11 DC H3' . 18835 1 98 . 1 1 11 11 DC H4' H 1 3.870 . . . . . . A 11 DC H4' . 18835 1 99 . 1 1 11 11 DC H5 H 1 5.218 . . . . . . A 11 DC H5 . 18835 1 100 . 1 1 11 11 DC H5' H 1 3.984 . . . . . . A 11 DC H5' . 18835 1 101 . 1 1 11 11 DC H5'' H 1 3.914 . . . . . . A 11 DC H5'' . 18835 1 102 . 1 1 11 11 DC H6 H 1 7.146 . . . . . . A 11 DC H6 . 18835 1 103 . 1 1 12 12 DG H1' H 1 5.941 . . . . . . A 12 DG H1' . 18835 1 104 . 1 1 12 12 DG H2' H 1 2.437 . . . . . . A 12 DG H2' . 18835 1 105 . 1 1 12 12 DG H2'' H 1 2.147 . . . . . . A 12 DG H2'' . 18835 1 106 . 1 1 12 12 DG H3' H 1 4.476 . . . . . . A 12 DG H3' . 18835 1 107 . 1 1 12 12 DG H5' H 1 4.030 . . . . . . A 12 DG H5' . 18835 1 108 . 1 1 12 12 DG H5'' H 1 3.833 . . . . . . A 12 DG H5'' . 18835 1 109 . 1 1 12 12 DG H8 H 1 7.746 . . . . . . A 12 DG H8 . 18835 1 stop_ save_