################################### # 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 27958 _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 $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 Presat . . . 27958 1 2 '2D 2Q COSY' . . . 27958 1 3 '2D NOESY' . . . 27958 1 4 '2D NOESY' . . . 27958 1 5 '1D water suppression' . . . 27958 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 DC H1' H 1 5.98 0.02 . 1 . . . . . 1 DC H1' . 27958 1 2 . 1 . 1 1 1 DC H2' H 1 2.15 0.02 . 1 . . . . . 1 DC H2' . 27958 1 3 . 1 . 1 1 1 DC H2'' H 1 2.52 0.02 . 1 . . . . . 1 DC H2'' . 27958 1 4 . 1 . 1 1 1 DC H3' H 1 4.66 0.02 . 1 . . . . . 1 DC H3' . 27958 1 5 . 1 . 1 1 1 DC H4' H 1 4.1 0.02 . 1 . . . . . 1 DC H4' . 27958 1 6 . 1 . 1 1 1 DC H5 H 1 5.82 0.02 . 1 . . . . . 1 DC H5 . 27958 1 7 . 1 . 1 1 1 DC H6 H 1 7.7 0.02 . 1 . . . . . 1 DC H6 . 27958 1 8 . 1 . 1 2 2 DT H1' H 1 6.03 0.02 . 1 . . . . . 2 DT H1' . 27958 1 9 . 1 . 1 2 2 DT H2' H 1 2.44 0.02 . 1 . . . . . 2 DT H2' . 27958 1 10 . 1 . 1 2 2 DT H2'' H 1 2.52 0.02 . 1 . . . . . 2 DT H2'' . 27958 1 11 . 1 . 1 2 2 DT H3' H 1 4.94 0.02 . 1 . . . . . 2 DT H3' . 27958 1 12 . 1 . 1 2 2 DT H4' H 1 4.27 0.02 . 1 . . . . . 2 DT H4' . 27958 1 13 . 1 . 1 2 2 DT H6 H 1 7.56 0.02 . 1 . . . . . 2 DT H6 . 27958 1 14 . 1 . 1 2 2 DT H71 H 1 1.76 0.02 . 1 . . . . . 2 DT H71 . 27958 1 15 . 1 . 1 2 2 DT H72 H 1 1.76 0.02 . 1 . . . . . 2 DT H71 . 27958 1 16 . 1 . 1 2 2 DT H73 H 1 1.76 0.02 . 1 . . . . . 2 DT H71 . 27958 1 17 . 1 . 1 3 3 DX H1' H 1 6.24 0.02 . 1 . . . . . 3 DX H1' . 27958 1 18 . 1 . 1 3 3 DX H2 H 1 5.83 0.02 . 1 . . . . . 3 DX H2 . 27958 1 19 . 1 . 1 3 3 DX H2' H 1 3.82 0.02 . 1 . . . . . 3 DX H2' . 27958 1 20 . 1 . 1 3 3 DX H3' H 1 4.86 0.02 . 1 . . . . . 3 DX H3' . 27958 1 21 . 1 . 1 3 3 DX H4' H 1 4.65 0.02 . 1 . . . . . 3 DX H4' . 27958 1 22 . 1 . 1 3 3 DX H8 H 1 7.93 0.02 . 1 . . . . . 3 DX H8 . 27958 1 23 . 1 . 1 4 4 DA H1' H 1 6.2 0.02 . 1 . . . . . 4 DA H1' . 27958 1 24 . 1 . 1 4 4 DA H2 H 1 7.31 0.02 . 1 . . . . . 4 DA H2 . 27958 1 25 . 1 . 1 4 4 DA H2' H 1 2.57 0.02 . 1 . . . . . 4 DA H2' . 27958 1 26 . 1 . 1 4 4 DA H2'' H 1 2.82 0.02 . 1 . . . . . 4 DA H2'' . 27958 1 27 . 1 . 1 4 4 DA H3' H 1 4.86 0.02 . 1 . . . . . 4 DA H3' . 27958 1 28 . 1 . 1 4 4 DA H4' H 1 4.47 0.02 . 1 . . . . . 4 DA H4' . 27958 1 29 . 1 . 1 4 4 DA H8 H 1 8.26 0.02 . 1 . . . . . 4 DA H8 . 27958 1 30 . 1 . 1 5 5 DC H1' H 1 5.56 0.02 . 1 . . . . . 5 DC H1' . 27958 1 31 . 1 . 1 5 5 DC H2' H 1 2 0.02 . 1 . . . . . 5 DC H2' . 27958 1 32 . 1 . 1 5 5 DC H2'' H 1 2.32 0.02 . 1 . . . . . 5 DC H2'' . 27958 1 33 . 1 . 1 5 5 DC H3' H 1 4.8 0.02 . 1 . . . . . 5 DC H3' . 27958 1 34 . 1 . 1 5 5 DC H4' H 1 4.1 0.02 . 1 . . . . . 5 DC H4' . 27958 1 35 . 1 . 1 5 5 DC H5 H 1 5.25 0.02 . 1 . . . . . 5 DC H5 . 27958 1 36 . 1 . 1 5 5 DC H6 H 1 7.29 0.02 . 1 . . . . . 5 DC H6 . 27958 1 37 . 1 . 1 6 6 DG H1' H 1 5.86 0.02 . 1 . . . . . 6 DG H1' . 27958 1 38 . 1 . 1 6 6 DG H2' H 1 2.58 0.02 . 1 . . . . . 6 DG H2' . 27958 1 39 . 1 . 1 6 6 DG H2'' H 1 2.7 0.02 . 1 . . . . . 6 DG H2'' . 27958 1 40 . 1 . 1 6 6 DG H3' H 1 4.94 0.02 . 1 . . . . . 6 DG H3' . 27958 1 41 . 1 . 1 6 6 DG H4' H 1 4.33 0.02 . 1 . . . . . 6 DG H4' . 27958 1 42 . 1 . 1 6 6 DG H8 H 1 7.82 0.02 . 1 . . . . . 6 DG H8 . 27958 1 43 . 1 . 1 7 7 DC H1' H 1 5.67 0.02 . 1 . . . . . 7 DC H1' . 27958 1 44 . 1 . 1 7 7 DC H2' H 1 2 0.02 . 1 . . . . . 7 DC H2' . 27958 1 45 . 1 . 1 7 7 DC H2'' H 1 2.36 0.02 . 1 . . . . . 7 DC H2'' . 27958 1 46 . 1 . 1 7 7 DC H3' H 1 4.81 0.02 . 1 . . . . . 7 DC H3' . 27958 1 47 . 1 . 1 7 7 DC H4' H 1 4.11 0.02 . 1 . . . . . 7 DC H4' . 27958 1 48 . 1 . 1 7 7 DC H5 H 1 5.3 0.02 . 1 . . . . . 7 DC H5 . 27958 1 49 . 1 . 1 7 7 DC H6 H 1 7.26 0.02 . 1 . . . . . 7 DC H6 . 27958 1 50 . 1 . 1 8 8 DG H1' H 1 5.96 0.02 . 1 . . . . . 8 DG H1' . 27958 1 51 . 1 . 1 8 8 DG H2' H 1 2.59 0.02 . 1 . . . . . 8 DG H2' . 27958 1 52 . 1 . 1 8 8 DG H2'' H 1 2.77 0.02 . 1 . . . . . 8 DG H2'' . 27958 1 53 . 1 . 1 8 8 DG H3' H 1 4.94 0.02 . 1 . . . . . 8 DG H3' . 27958 1 54 . 1 . 1 8 8 DG H8 H 1 7.86 0.02 . 1 . . . . . 8 DG H8 . 27958 1 55 . 1 . 1 9 9 DT H1' H 1 5.96 0.02 . 1 . . . . . 9 DT H1' . 27958 1 56 . 1 . 1 9 9 DT H2' H 1 2.07 0.02 . 1 . . . . . 9 DT H2' . 27958 1 57 . 1 . 1 9 9 DT H2'' H 1 2.47 0.02 . 1 . . . . . 9 DT H2'' . 27958 1 58 . 1 . 1 9 9 DT H3' H 1 4.83 0.02 . 1 . . . . . 9 DT H3' . 27958 1 59 . 1 . 1 9 9 DT H6 H 1 7.19 0.02 . 1 . . . . . 9 DT H6 . 27958 1 60 . 1 . 1 9 9 DT H71 H 1 1.39 0.02 . 1 . . . . . 9 DT H71 . 27958 1 61 . 1 . 1 9 9 DT H72 H 1 1.39 0.02 . 1 . . . . . 9 DT H71 . 27958 1 62 . 1 . 1 9 9 DT H73 H 1 1.39 0.02 . 1 . . . . . 9 DT H71 . 27958 1 63 . 1 . 1 10 10 DC H1' H 1 5.54 0.02 . 1 . . . . . 10 DC H1' . 27958 1 64 . 1 . 1 10 10 DC H2' H 1 2.14 0.02 . 1 . . . . . 10 DC H2' . 27958 1 65 . 1 . 1 10 10 DC H2'' H 1 2.45 0.02 . 1 . . . . . 10 DC H2'' . 27958 1 66 . 1 . 1 10 10 DC H3' H 1 4.85 0.02 . 1 . . . . . 10 DC H3' . 27958 1 67 . 1 . 1 10 10 DC H4' H 1 4.1 0.02 . 1 . . . . . 10 DC H4' . 27958 1 68 . 1 . 1 10 10 DC H5 H 1 5.66 0.02 . 1 . . . . . 10 DC H5 . 27958 1 69 . 1 . 1 10 10 DC H6 H 1 7.55 0.02 . 1 . . . . . 10 DC H6 . 27958 1 70 . 1 . 1 11 11 DA H1' H 1 6.25 0.02 . 1 . . . . . 11 DA H1' . 27958 1 71 . 1 . 1 11 11 DA H2 H 1 7.57 0.02 . 1 . . . . . 11 DA H2 . 27958 1 72 . 1 . 1 11 11 DA H2' H 1 2.71 0.02 . 1 . . . . . 11 DA H2' . 27958 1 73 . 1 . 1 11 11 DA H2'' H 1 2.94 0.02 . 1 . . . . . 11 DA H2'' . 27958 1 74 . 1 . 1 11 11 DA H3' H 1 5.02 0.02 . 1 . . . . . 11 DA H3' . 27958 1 75 . 1 . 1 11 11 DA H4' H 1 4.42 0.02 . 1 . . . . . 11 DA H4' . 27958 1 76 . 1 . 1 11 11 DA H8 H 1 8.32 0.02 . 1 . . . . . 11 DA H8 . 27958 1 77 . 1 . 1 12 12 DT H1' H 1 5.94 0.02 . 1 . . . . . 12 DT H1' . 27958 1 78 . 1 . 1 12 12 DT H2' H 1 2 0.02 . 1 . . . . . 12 DT H2' . 27958 1 79 . 1 . 1 12 12 DT H2'' H 1 2.49 0.02 . 1 . . . . . 12 DT H2'' . 27958 1 80 . 1 . 1 12 12 DT H3' H 1 4.83 0.02 . 1 . . . . . 12 DT H3' . 27958 1 81 . 1 . 1 12 12 DT H6 H 1 7.21 0.02 . 1 . . . . . 12 DT H6 . 27958 1 82 . 1 . 1 12 12 DT H71 H 1 1.44 0.02 . 1 . . . . . 12 DT H71 . 27958 1 83 . 1 . 1 12 12 DT H72 H 1 1.44 0.02 . 1 . . . . . 12 DT H71 . 27958 1 84 . 1 . 1 12 12 DT H73 H 1 1.44 0.02 . 1 . . . . . 12 DT H71 . 27958 1 85 . 1 . 1 13 13 DT H1' H 1 5.89 0.02 . 1 . . . . . 13 DT H1' . 27958 1 86 . 1 . 1 13 13 DT H2' H 1 2.01 0.02 . 1 . . . . . 13 DT H2' . 27958 1 87 . 1 . 1 13 13 DT H2'' H 1 2.37 0.02 . 1 . . . . . 13 DT H2'' . 27958 1 88 . 1 . 1 13 13 DT H3' H 1 4.86 0.02 . 1 . . . . . 13 DT H3' . 27958 1 89 . 1 . 1 13 13 DT H6 H 1 7.3 0.02 . 1 . . . . . 13 DT H6 . 27958 1 90 . 1 . 1 13 13 DT H71 H 1 1.68 0.02 . 1 . . . . . 13 DT H71 . 27958 1 91 . 1 . 1 13 13 DT H72 H 1 1.68 0.02 . 1 . . . . . 13 DT H71 . 27958 1 92 . 1 . 1 13 13 DT H73 H 1 1.68 0.02 . 1 . . . . . 13 DT H71 . 27958 1 93 . 1 . 1 14 14 DG H1' H 1 6.15 0.02 . 1 . . . . . 14 DG H1' . 27958 1 94 . 1 . 1 14 14 DG H2' H 1 2.59 0.02 . 1 . . . . . 14 DG H2' . 27958 1 95 . 1 . 1 14 14 DG H2'' H 1 2.4 0.02 . 1 . . . . . 14 DG H2'' . 27958 1 96 . 1 . 1 14 14 DG H3' H 1 4.68 0.02 . 1 . . . . . 14 DG H3' . 27958 1 97 . 1 . 1 14 14 DG H4' H 1 4.44 0.02 . 1 . . . . . 14 DG H4' . 27958 1 98 . 1 . 1 14 14 DG H8 H 1 7.91 0.02 . 1 . . . . . 14 DG H8 . 27958 1 99 . 2 . 2 1 1 DC H1' H 1 5.64 0.02 . 1 . . . . . 15 DC H1' . 27958 1 100 . 2 . 2 1 1 DC H2' H 1 1.83 0.02 . 1 . . . . . 15 DC H2' . 27958 1 101 . 2 . 2 1 1 DC H2'' H 1 2.36 0.02 . 1 . . . . . 15 DC H2'' . 27958 1 102 . 2 . 2 1 1 DC H3' H 1 4.69 0.02 . 1 . . . . . 15 DC H3' . 27958 1 103 . 2 . 2 1 1 DC H4' H 1 4.04 0.02 . 1 . . . . . 15 DC H4' . 27958 1 104 . 2 . 2 1 1 DC H5 H 1 5.94 0.02 . 1 . . . . . 15 DC H5 . 27958 1 105 . 2 . 2 1 1 DC H6 H 1 7.65 0.02 . 1 . . . . . 15 DC H6 . 27958 1 106 . 2 . 2 2 2 DA H1' H 1 5.92 0.02 . 1 . . . . . 16 DA H1' . 27958 1 107 . 2 . 2 2 2 DA H2 H 1 7.38 0.02 . 1 . . . . . 16 DA H2 . 27958 1 108 . 2 . 2 2 2 DA H2' H 1 2.82 0.02 . 1 . . . . . 16 DA H2' . 27958 1 109 . 2 . 2 2 2 DA H2'' H 1 2.93 0.02 . 1 . . . . . 16 DA H2'' . 27958 1 110 . 2 . 2 2 2 DA H3' H 1 5.03 0.02 . 1 . . . . . 16 DA H3' . 27958 1 111 . 2 . 2 2 2 DA H4' H 1 4.47 0.02 . 1 . . . . . 16 DA H4' . 27958 1 112 . 2 . 2 2 2 DA H8 H 1 8.33 0.02 . 1 . . . . . 16 DA H8 . 27958 1 113 . 2 . 2 3 3 DA H1' H 1 6.19 0.02 . 1 . . . . . 17 DA H1' . 27958 1 114 . 2 . 2 3 3 DA H2 H 1 7.7 0.02 . 1 . . . . . 17 DA H2 . 27958 1 115 . 2 . 2 3 3 DA H2' H 1 2.59 0.02 . 1 . . . . . 17 DA H2' . 27958 1 116 . 2 . 2 3 3 DA H2'' H 1 2.89 0.02 . 1 . . . . . 17 DA H2'' . 27958 1 117 . 2 . 2 3 3 DA H3' H 1 5.02 0.02 . 1 . . . . . 17 DA H3' . 27958 1 118 . 2 . 2 3 3 DA H4' H 1 4.47 0.02 . 1 . . . . . 17 DA H4' . 27958 1 119 . 2 . 2 3 3 DA H8 H 1 8.2 0.02 . 1 . . . . . 17 DA H8 . 27958 1 120 . 2 . 2 4 4 DT H1' H 1 5.65 0.02 . 1 . . . . . 18 DT H1' . 27958 1 121 . 2 . 2 4 4 DT H2' H 1 1.83 0.02 . 1 . . . . . 18 DT H2' . 27958 1 122 . 2 . 2 4 4 DT H2'' H 1 2.29 0.02 . 1 . . . . . 18 DT H2'' . 27958 1 123 . 2 . 2 4 4 DT H3' H 1 4.82 0.02 . 1 . . . . . 18 DT H3' . 27958 1 124 . 2 . 2 4 4 DT H4' H 1 4.11 0.02 . 1 . . . . . 18 DT H4' . 27958 1 125 . 2 . 2 4 4 DT H6 H 1 6.99 0.02 . 1 . . . . . 18 DT H6 . 27958 1 126 . 2 . 2 4 4 DT H71 H 1 1.34 0.02 . 1 . . . . . 18 DT H71 . 27958 1 127 . 2 . 2 4 4 DT H72 H 1 1.34 0.02 . 1 . . . . . 18 DT H71 . 27958 1 128 . 2 . 2 4 4 DT H73 H 1 1.34 0.02 . 1 . . . . . 18 DT H71 . 27958 1 129 . 2 . 2 5 5 DG H1' H 1 5.48 0.02 . 1 . . . . . 19 DG H1' . 27958 1 130 . 2 . 2 5 5 DG H2' H 1 2.61 0.02 . 1 . . . . . 19 DG H2' . 27958 1 131 . 2 . 2 5 5 DG H2'' H 1 2.72 0.02 . 1 . . . . . 19 DG H2'' . 27958 1 132 . 2 . 2 5 5 DG H3' H 1 4.97 0.02 . 1 . . . . . 19 DG H3' . 27958 1 133 . 2 . 2 5 5 DG H4' H 1 4.43 0.02 . 1 . . . . . 19 DG H4' . 27958 1 134 . 2 . 2 5 5 DG H8 H 1 7.8 0.02 . 1 . . . . . 19 DG H8 . 27958 1 135 . 2 . 2 6 6 DA H1' H 1 6.16 0.02 . 1 . . . . . 20 DA H1' . 27958 1 136 . 2 . 2 6 6 DA H2 H 1 7.73 0.02 . 1 . . . . . 20 DA H2 . 27958 1 137 . 2 . 2 6 6 DA H2' H 1 2.61 0.02 . 1 . . . . . 20 DA H2' . 27958 1 138 . 2 . 2 6 6 DA H2'' H 1 2.84 0.02 . 1 . . . . . 20 DA H2'' . 27958 1 139 . 2 . 2 6 6 DA H3' H 1 5.02 0.02 . 1 . . . . . 20 DA H3' . 27958 1 140 . 2 . 2 6 6 DA H4' H 1 4.44 0.02 . 1 . . . . . 20 DA H4' . 27958 1 141 . 2 . 2 6 6 DA H8 H 1 8.13 0.02 . 1 . . . . . 20 DA H8 . 27958 1 142 . 2 . 2 7 7 DC H1' H 1 5.54 0.02 . 1 . . . . . 21 DC H1' . 27958 1 143 . 2 . 2 7 7 DC H2' H 1 1.89 0.02 . 1 . . . . . 21 DC H2' . 27958 1 144 . 2 . 2 7 7 DC H2'' H 1 2.28 0.02 . 1 . . . . . 21 DC H2'' . 27958 1 145 . 2 . 2 7 7 DC H3' H 1 4.79 0.02 . 1 . . . . . 21 DC H3' . 27958 1 146 . 2 . 2 7 7 DC H4' H 1 4.1 0.02 . 1 . . . . . 21 DC H4' . 27958 1 147 . 2 . 2 7 7 DC H5 H 1 5.16 0.02 . 1 . . . . . 21 DC H5 . 27958 1 148 . 2 . 2 7 7 DC H6 H 1 7.15 0.02 . 1 . . . . . 21 DC H6 . 27958 1 149 . 2 . 2 8 8 DG H1' H 1 5.85 0.02 . 1 . . . . . 22 DG H1' . 27958 1 150 . 2 . 2 8 8 DG H2' H 1 2.6 0.02 . 1 . . . . . 22 DG H2' . 27958 1 151 . 2 . 2 8 8 DG H2'' H 1 2.71 0.02 . 1 . . . . . 22 DG H2'' . 27958 1 152 . 2 . 2 8 8 DG H3' H 1 4.94 0.02 . 1 . . . . . 22 DG H3' . 27958 1 153 . 2 . 2 8 8 DG H8 H 1 7.81 0.02 . 1 . . . . . 22 DG H8 . 27958 1 154 . 2 . 2 9 9 DC H1' H 1 5.68 0.02 . 1 . . . . . 23 DC H1' . 27958 1 155 . 2 . 2 9 9 DC H3' H 1 4.82 0.02 . 1 . . . . . 23 DC H3' . 27958 1 156 . 2 . 2 9 9 DC H4' H 1 4.11 0.02 . 1 . . . . . 23 DC H4' . 27958 1 157 . 2 . 2 9 9 DC H5 H 1 5.31 0.02 . 1 . . . . . 23 DC H5 . 27958 1 158 . 2 . 2 9 9 DC H2' H 1 1.99 0.02 . 1 . . . . . 23 DC H2' . 27958 1 159 . 2 . 2 9 9 DC H2'' H 1 2.36 0.02 . 1 . . . . . 23 DC H2'' . 27958 1 160 . 2 . 2 9 9 DC H6 H 1 7.25 0.02 . 1 . . . . . 23 DC H6 . 27958 1 161 . 2 . 2 10 10 DG H1' H 1 5.95 0.02 . 1 . . . . . 24 DG H1' . 27958 1 162 . 2 . 2 10 10 DG H2' H 1 2.58 0.02 . 1 . . . . . 24 DG H2' . 27958 1 163 . 2 . 2 10 10 DG H2'' H 1 2.69 0.02 . 1 . . . . . 24 DG H2'' . 27958 1 164 . 2 . 2 10 10 DG H3' H 1 4.94 0.02 . 1 . . . . . 24 DG H3' . 27958 1 165 . 2 . 2 10 10 DG H8 H 1 7.87 0.02 . 1 . . . . . 24 DG H8 . 27958 1 166 . 2 . 2 11 11 DT H1' H 1 5.81 0.02 . 1 . . . . . 25 DT H1' . 27958 1 167 . 2 . 2 11 11 DT H2' H 1 1.72 0.02 . 1 . . . . . 25 DT H2' . 27958 1 168 . 2 . 2 11 11 DT H2'' H 1 2.12 0.02 . 1 . . . . . 25 DT H2'' . 27958 1 169 . 2 . 2 11 11 DT H6 H 1 7.11 0.02 . 1 . . . . . 25 DT H6 . 27958 1 170 . 2 . 2 11 11 DT H71 H 1 1.54 0.02 . 1 . . . . . 25 DT H71 . 27958 1 171 . 2 . 2 11 11 DT H72 H 1 1.54 0.02 . 1 . . . . . 25 DT H71 . 27958 1 172 . 2 . 2 11 11 DT H73 H 1 1.54 0.02 . 1 . . . . . 25 DT H71 . 27958 1 173 . 2 . 2 12 12 DA H1' H 1 5.87 0.02 . 1 . . . . . 26 DA H1' . 27958 1 174 . 2 . 2 12 12 DA H2' H 1 2.55 0.02 . 1 . . . . . 26 DA H2' . 27958 1 175 . 2 . 2 12 12 DA H2'' H 1 2.62 0.02 . 1 . . . . . 26 DA H2'' . 27958 1 176 . 2 . 2 12 12 DA H3' H 1 4.91 0.02 . 1 . . . . . 26 DA H3' . 27958 1 177 . 2 . 2 12 12 DA H4' H 1 4.33 0.02 . 1 . . . . . 26 DA H4' . 27958 1 178 . 2 . 2 12 12 DA H8 H 1 8.07 0.02 . 1 . . . . . 26 DA H8 . 27958 1 179 . 2 . 2 13 13 DA H1' H 1 5.97 0.02 . 1 . . . . . 27 DA H1' . 27958 1 180 . 2 . 2 13 13 DA H2' H 1 2.52 0.02 . 1 . . . . . 27 DA H2' . 27958 1 181 . 2 . 2 13 13 DA H2'' H 1 2.65 0.02 . 1 . . . . . 27 DA H2'' . 27958 1 182 . 2 . 2 13 13 DA H3' H 1 4.92 0.02 . 1 . . . . . 27 DA H3' . 27958 1 183 . 2 . 2 13 13 DA H4' H 1 4.4 0.02 . 1 . . . . . 27 DA H4' . 27958 1 184 . 2 . 2 13 13 DA H8 H 1 8.02 0.02 . 1 . . . . . 27 DA H8 . 27958 1 185 . 2 . 2 14 14 DG H1' H 1 5.96 0.02 . 1 . . . . . 28 DG H1' . 27958 1 186 . 2 . 2 14 14 DG H2' H 1 2.51 0.02 . 1 . . . . . 28 DG H2' . 27958 1 187 . 2 . 2 14 14 DG H2'' H 1 2.33 0.02 . 1 . . . . . 28 DG H2'' . 27958 1 188 . 2 . 2 14 14 DG H3' H 1 4.64 0.02 . 1 . . . . . 28 DG H3' . 27958 1 189 . 2 . 2 14 14 DG H8 H 1 7.74 0.02 . 1 . . . . . 28 DG H8 . 27958 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_chem_shift_list_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_2 _Assigned_chem_shift_list.Entry_ID 27958 _Assigned_chem_shift_list.ID 2 _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 $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 Presat . . . 27958 2 2 '2D 2Q COSY' . . . 27958 2 3 '2D NOESY' . . . 27958 2 4 '2D NOESY' . . . 27958 2 5 '1D water suppression' . . . 27958 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 DC H1' H 1 5.96 0.02 . 1 . . . . . 1 DC H1' . 27958 2 2 . 1 . 1 1 1 DC H2' H 1 2.11 0.02 . 1 . . . . . 1 DC H2' . 27958 2 3 . 1 . 1 1 1 DC H2'' H 1 2.48 0.02 . 1 . . . . . 1 DC H2'' . 27958 2 4 . 1 . 1 1 1 DC H3' H 1 4.64 0.02 . 1 . . . . . 1 DC H3' . 27958 2 5 . 1 . 1 1 1 DC H5 H 1 5.83 0.02 . 1 . . . . . 1 DC H5 . 27958 2 6 . 1 . 1 1 1 DC H6 H 1 7.7 0.02 . 1 . . . . . 1 DC H6 . 27958 2 7 . 1 . 1 2 2 DT H1' H 1 5.95 0.02 . 1 . . . . . 2 DT H1' . 27958 2 8 . 1 . 1 2 2 DT H2' H 1 2.14 0.02 . 1 . . . . . 2 DT H2' . 27958 2 9 . 1 . 1 2 2 DT H2'' H 1 2.52 0.02 . 1 . . . . . 2 DT H2'' . 27958 2 10 . 1 . 1 2 2 DT H3' H 1 4.93 0.02 . 1 . . . . . 2 DT H3' . 27958 2 11 . 1 . 1 2 2 DT H4' H 1 4.36 0.02 . 1 . . . . . 2 DT H4' . 27958 2 12 . 1 . 1 2 2 DT H6 H 1 7.5 0.02 . 1 . . . . . 2 DT H6 . 27958 2 13 . 1 . 1 2 2 DT H71 H 1 1.73 0.02 . 1 . . . . . 2 DT H71 . 27958 2 14 . 1 . 1 2 2 DT H72 H 1 1.73 0.02 . 1 . . . . . 2 DT H72 . 27958 2 15 . 1 . 1 2 2 DT H73 H 1 1.73 0.02 . 1 . . . . . 2 DT H73 . 27958 2 16 . 1 . 1 3 3 DX H1' H 1 6.33 0.02 . 1 . . . . . 3 DX H1' . 27958 2 17 . 1 . 1 3 3 DX H2 H 1 5.83 0.02 . 1 . . . . . 3 DX H2 . 27958 2 18 . 1 . 1 3 3 DX H2' H 1 3.92 0.02 . 1 . . . . . 3 DX H2' . 27958 2 19 . 1 . 1 3 3 DX H3' H 1 4.87 0.02 . 1 . . . . . 3 DX H3' . 27958 2 20 . 1 . 1 3 3 DX H8 H 1 7.94 0.02 . 1 . . . . . 3 DX H8 . 27958 2 21 . 1 . 1 4 4 DA H1' H 1 6.2 0.02 . 1 . . . . . 4 DA H1' . 27958 2 22 . 1 . 1 4 4 DA H2 H 1 7.31 0.02 . 1 . . . . . 4 DA H2 . 27958 2 23 . 1 . 1 4 4 DA H2' H 1 2.57 0.02 . 1 . . . . . 4 DA H2' . 27958 2 24 . 1 . 1 4 4 DA H2'' H 1 2.83 0.02 . 1 . . . . . 4 DA H2'' . 27958 2 25 . 1 . 1 4 4 DA H3' H 1 4.87 0.02 . 1 . . . . . 4 DA H3' . 27958 2 26 . 1 . 1 4 4 DA H4' H 1 4.47 0.02 . 1 . . . . . 4 DA H4' . 27958 2 27 . 1 . 1 4 4 DA H8 H 1 8.26 0.02 . 1 . . . . . 4 DA H8 . 27958 2 28 . 1 . 1 5 5 DC H1' H 1 5.6 0.02 . 1 . . . . . 5 DC H1' . 27958 2 29 . 1 . 1 5 5 DC H2' H 1 2 0.02 . 1 . . . . . 5 DC H2' . 27958 2 30 . 1 . 1 5 5 DC H2'' H 1 2.32 0.02 . 1 . . . . . 5 DC H2'' . 27958 2 31 . 1 . 1 5 5 DC H3' H 1 4.81 0.02 . 1 . . . . . 5 DC H3' . 27958 2 32 . 1 . 1 5 5 DC H5 H 1 5.27 0.02 . 1 . . . . . 5 DC H5 . 27958 2 33 . 1 . 1 5 5 DC H6 H 1 7.29 0.02 . 1 . . . . . 5 DC H6 . 27958 2 34 . 1 . 1 6 6 DG H1' H 1 5.86 0.02 . 1 . . . . . 6 DG H1' . 27958 2 35 . 1 . 1 6 6 DG H2' H 1 2.57 0.02 . 1 . . . . . 6 DG H2' . 27958 2 36 . 1 . 1 6 6 DG H2'' H 1 2.68 0.02 . 1 . . . . . 6 DG H2'' . 27958 2 37 . 1 . 1 6 6 DG H3' H 1 4.94 0.02 . 1 . . . . . 6 DG H3' . 27958 2 38 . 1 . 1 6 6 DG H4' H 1 4.34 0.02 . 1 . . . . . 6 DG H4' . 27958 2 39 . 1 . 1 6 6 DG H8 H 1 7.82 0.02 . 1 . . . . . 6 DG H8 . 27958 2 40 . 1 . 1 7 7 DC H1' H 1 5.65 0.02 . 1 . . . . . 7 DC H1' . 27958 2 41 . 1 . 1 7 7 DC H2' H 1 1.99 0.02 . 1 . . . . . 7 DC H2' . 27958 2 42 . 1 . 1 7 7 DC H2'' H 1 2.36 0.02 . 1 . . . . . 7 DC H2'' . 27958 2 43 . 1 . 1 7 7 DC H3' H 1 4.81 0.02 . 1 . . . . . 7 DC H3' . 27958 2 44 . 1 . 1 7 7 DC H4' H 1 4.11 0.02 . 1 . . . . . 7 DC H4' . 27958 2 45 . 1 . 1 7 7 DC H5 H 1 5.3 0.02 . 1 . . . . . 7 DC H5 . 27958 2 46 . 1 . 1 7 7 DC H6 H 1 7.25 0.02 . 1 . . . . . 7 DC H6 . 27958 2 47 . 1 . 1 8 8 DG H1' H 1 5.95 0.02 . 1 . . . . . 8 DG H1' . 27958 2 48 . 1 . 1 8 8 DG H2' H 1 2.61 0.02 . 1 . . . . . 8 DG H2' . 27958 2 49 . 1 . 1 8 8 DG H2'' H 1 2.78 0.02 . 1 . . . . . 8 DG H2'' . 27958 2 50 . 1 . 1 8 8 DG H3' H 1 4.93 0.02 . 1 . . . . . 8 DG H3' . 27958 2 51 . 1 . 1 8 8 DG H4' H 1 4.36 0.02 . 1 . . . . . 8 DG H4' . 27958 2 52 . 1 . 1 8 8 DG H8 H 1 7.85 0.02 . 1 . . . . . 8 DG H8 . 27958 2 53 . 1 . 1 9 9 DT H1' H 1 5.97 0.02 . 1 . . . . . 9 DT H1' . 27958 2 54 . 1 . 1 9 9 DT H2' H 1 2.08 0.02 . 1 . . . . . 9 DT H2' . 27958 2 55 . 1 . 1 9 9 DT H2'' H 1 2.47 0.02 . 1 . . . . . 9 DT H2'' . 27958 2 56 . 1 . 1 9 9 DT H3' H 1 4.84 0.02 . 1 . . . . . 9 DT H3' . 27958 2 57 . 1 . 1 9 9 DT H6 H 1 7.19 0.02 . 1 . . . . . 9 DT H6 . 27958 2 58 . 1 . 1 9 9 DT H71 H 1 1.39 0.02 . 1 . . . . . 9 DT H71 . 27958 2 59 . 1 . 1 9 9 DT H72 H 1 1.39 0.02 . 1 . . . . . 9 DT H72 . 27958 2 60 . 1 . 1 9 9 DT H73 H 1 1.39 0.02 . 1 . . . . . 9 DT H73 . 27958 2 61 . 1 . 1 10 10 DC H1' H 1 5.53 0.02 . 1 . . . . . 10 DC H1' . 27958 2 62 . 1 . 1 10 10 DC H2' H 1 2.13 0.02 . 1 . . . . . 10 DC H2' . 27958 2 63 . 1 . 1 10 10 DC H2'' H 1 2.42 0.02 . 1 . . . . . 10 DC H2'' . 27958 2 64 . 1 . 1 10 10 DC H3' H 1 4.89 0.02 . 1 . . . . . 10 DC H3' . 27958 2 65 . 1 . 1 10 10 DC H5 H 1 5.65 0.02 . 1 . . . . . 10 DC H5 . 27958 2 66 . 1 . 1 10 10 DC H6 H 1 7.54 0.02 . 1 . . . . . 10 DC H6 . 27958 2 67 . 1 . 1 11 11 DA H1' H 1 6.24 0.02 . 1 . . . . . 11 DA H1' . 27958 2 68 . 1 . 1 11 11 DA H2 H 1 7.57 0.02 . 1 . . . . . 11 DA H2 . 27958 2 69 . 1 . 1 11 11 DA H2' H 1 2.72 0.02 . 1 . . . . . 11 DA H2' . 27958 2 70 . 1 . 1 11 11 DA H2'' H 1 2.93 0.02 . 1 . . . . . 11 DA H2'' . 27958 2 71 . 1 . 1 11 11 DA H3' H 1 5.02 0.02 . 1 . . . . . 11 DA H3' . 27958 2 72 . 1 . 1 11 11 DA H4' H 1 4.43 0.02 . 1 . . . . . 11 DA H4' . 27958 2 73 . 1 . 1 11 11 DA H8 H 1 8.32 0.02 . 1 . . . . . 11 DA H8 . 27958 2 74 . 1 . 1 12 12 DT H1' H 1 5.93 0.02 . 1 . . . . . 12 DT H1' . 27958 2 75 . 1 . 1 12 12 DT H2' H 1 1.98 0.02 . 1 . . . . . 12 DT H2' . 27958 2 76 . 1 . 1 12 12 DT H2'' H 1 2.47 0.02 . 1 . . . . . 12 DT H2'' . 27958 2 77 . 1 . 1 12 12 DT H3' H 1 4.84 0.02 . 1 . . . . . 12 DT H3' . 27958 2 78 . 1 . 1 12 12 DT H6 H 1 7.21 0.02 . 1 . . . . . 12 DT H6 . 27958 2 79 . 1 . 1 12 12 DT H71 H 1 1.42 0.02 . 1 . . . . . 12 DT H71 . 27958 2 80 . 1 . 1 12 12 DT H72 H 1 1.42 0.02 . 1 . . . . . 12 DT H72 . 27958 2 81 . 1 . 1 12 12 DT H73 H 1 1.42 0.02 . 1 . . . . . 12 DT H73 . 27958 2 82 . 1 . 1 13 13 DT H1' H 1 5.89 0.02 . 1 . . . . . 13 DT H1' . 27958 2 83 . 1 . 1 13 13 DT H2' H 1 2 0.02 . 1 . . . . . 13 DT H2' . 27958 2 84 . 1 . 1 13 13 DT H2'' H 1 2.38 0.02 . 1 . . . . . 13 DT H2'' . 27958 2 85 . 1 . 1 13 13 DT H3' H 1 4.87 0.02 . 1 . . . . . 13 DT H3' . 27958 2 86 . 1 . 1 13 13 DT H6 H 1 7.3 0.02 . 1 . . . . . 13 DT H6 . 27958 2 87 . 1 . 1 13 13 DT H71 H 1 1.67 0.02 . 1 . . . . . 13 DT H71 . 27958 2 88 . 1 . 1 13 13 DT H72 H 1 1.67 0.02 . 1 . . . . . 13 DT H72 . 27958 2 89 . 1 . 1 13 13 DT H73 H 1 1.67 0.02 . 1 . . . . . 13 DT H73 . 27958 2 90 . 1 . 1 14 14 DG H1' H 1 6.14 0.02 . 1 . . . . . 14 DG H1' . 27958 2 91 . 1 . 1 14 14 DG H2' H 1 2.6 0.02 . 1 . . . . . 14 DG H2' . 27958 2 92 . 1 . 1 14 14 DG H2'' H 1 2.36 0.02 . 1 . . . . . 14 DG H2'' . 27958 2 93 . 1 . 1 14 14 DG H3' H 1 4.69 0.02 . 1 . . . . . 14 DG H3' . 27958 2 94 . 1 . 1 14 14 DG H8 H 1 7.9 0.02 . 1 . . . . . 14 DG H8 . 27958 2 95 . 2 . 2 1 1 DC H1' H 1 5.64 0.02 . 1 . . . . . 15 DC H1' . 27958 2 96 . 2 . 2 1 1 DC H2' H 1 1.82 0.02 . 1 . . . . . 15 DC H2' . 27958 2 97 . 2 . 2 1 1 DC H2'' H 1 2.34 0.02 . 1 . . . . . 15 DC H2'' . 27958 2 98 . 2 . 2 1 1 DC H3' H 1 4.69 0.02 . 1 . . . . . 15 DC H3' . 27958 2 99 . 2 . 2 1 1 DC H5 H 1 5.94 0.02 . 1 . . . . . 15 DC H5 . 27958 2 100 . 2 . 2 1 1 DC H6 H 1 7.65 0.02 . 1 . . . . . 15 DC H6 . 27958 2 101 . 2 . 2 2 2 DA H1' H 1 5.91 0.02 . 1 . . . . . 16 DA H1' . 27958 2 102 . 2 . 2 2 2 DA H2 H 1 7.38 0.02 . 1 . . . . . 16 DA H2 . 27958 2 103 . 2 . 2 2 2 DA H2' H 1 2.81 0.02 . 1 . . . . . 16 DA H2' . 27958 2 104 . 2 . 2 2 2 DA H2'' H 1 2.93 0.02 . 1 . . . . . 16 DA H2'' . 27958 2 105 . 2 . 2 2 2 DA H3' H 1 5.03 0.02 . 1 . . . . . 16 DA H3' . 27958 2 106 . 2 . 2 2 2 DA H4' H 1 4.38 0.02 . 1 . . . . . 16 DA H4' . 27958 2 107 . 2 . 2 2 2 DA H8 H 1 8.32 0.02 . 1 . . . . . 16 DA H8 . 27958 2 108 . 2 . 2 3 3 DA H1' H 1 6.19 0.02 . 1 . . . . . 17 DA H1' . 27958 2 109 . 2 . 2 3 3 DA H2 H 1 7.7 0.02 . 1 . . . . . 17 DA H2 . 27958 2 110 . 2 . 2 3 3 DA H2' H 1 2.58 0.02 . 1 . . . . . 17 DA H2' . 27958 2 111 . 2 . 2 3 3 DA H2'' H 1 2.88 0.02 . 1 . . . . . 17 DA H2'' . 27958 2 112 . 2 . 2 3 3 DA H3' H 1 5.02 0.02 . 1 . . . . . 17 DA H3' . 27958 2 113 . 2 . 2 3 3 DA H4' H 1 4.47 0.02 . 1 . . . . . 17 DA H4' . 27958 2 114 . 2 . 2 3 3 DA H8 H 1 8.2 0.02 . 1 . . . . . 17 DA H8 . 27958 2 115 . 2 . 2 4 4 DT H1' H 1 5.65 0.02 . 1 . . . . . 18 DT H1' . 27958 2 116 . 2 . 2 4 4 DT H2' H 1 1.84 0.02 . 1 . . . . . 18 DT H2' . 27958 2 117 . 2 . 2 4 4 DT H2'' H 1 2.27 0.02 . 1 . . . . . 18 DT H2'' . 27958 2 118 . 2 . 2 4 4 DT H3' H 1 4.82 0.02 . 1 . . . . . 18 DT H3' . 27958 2 119 . 2 . 2 4 4 DT H4' H 1 4.11 0.02 . 1 . . . . . 18 DT H4' . 27958 2 120 . 2 . 2 4 4 DT H6 H 1 6.98 0.02 . 1 . . . . . 18 DT H6 . 27958 2 121 . 2 . 2 4 4 DT H71 H 1 1.35 0.02 . 1 . . . . . 18 DT H71 . 27958 2 122 . 2 . 2 4 4 DT H72 H 1 1.35 0.02 . 1 . . . . . 18 DT H72 . 27958 2 123 . 2 . 2 4 4 DT H73 H 1 1.35 0.02 . 1 . . . . . 18 DT H73 . 27958 2 124 . 2 . 2 5 5 DG H1' H 1 5.48 0.02 . 1 . . . . . 19 DG H1' . 27958 2 125 . 2 . 2 5 5 DG H2' H 1 2.61 0.02 . 1 . . . . . 19 DG H2' . 27958 2 126 . 2 . 2 5 5 DG H2'' H 1 2.73 0.02 . 1 . . . . . 19 DG H2'' . 27958 2 127 . 2 . 2 5 5 DG H3' H 1 4.98 0.02 . 1 . . . . . 19 DG H3' . 27958 2 128 . 2 . 2 5 5 DG H8 H 1 7.8 0.02 . 1 . . . . . 19 DG H8 . 27958 2 129 . 2 . 2 6 6 DA H1' H 1 6.16 0.02 . 1 . . . . . 20 DA H1' . 27958 2 130 . 2 . 2 6 6 DA H2 H 1 7.73 0.02 . 1 . . . . . 20 DA H2 . 27958 2 131 . 2 . 2 6 6 DA H2' H 1 2.6 0.02 . 1 . . . . . 20 DA H2' . 27958 2 132 . 2 . 2 6 6 DA H2'' H 1 2.84 0.02 . 1 . . . . . 20 DA H2'' . 27958 2 133 . 2 . 2 6 6 DA H3' H 1 5.02 0.02 . 1 . . . . . 20 DA H3' . 27958 2 134 . 2 . 2 6 6 DA H4' H 1 4.44 0.02 . 1 . . . . . 20 DA H4' . 27958 2 135 . 2 . 2 6 6 DA H8 H 1 8.13 0.02 . 1 . . . . . 20 DA H8 . 27958 2 136 . 2 . 2 7 7 DC H1' H 1 5.53 0.02 . 1 . . . . . 21 DC H1' . 27958 2 137 . 2 . 2 7 7 DC H2' H 1 1.89 0.02 . 1 . . . . . 21 DC H2' . 27958 2 138 . 2 . 2 7 7 DC H2'' H 1 2.29 0.02 . 1 . . . . . 21 DC H2'' . 27958 2 139 . 2 . 2 7 7 DC H3' H 1 4.8 0.02 . 1 . . . . . 21 DC H3' . 27958 2 140 . 2 . 2 7 7 DC H4' H 1 4.11 0.02 . 1 . . . . . 21 DC H4' . 27958 2 141 . 2 . 2 7 7 DC H5 H 1 5.14 0.02 . 1 . . . . . 21 DC H5 . 27958 2 142 . 2 . 2 7 7 DC H6 H 1 7.14 0.02 . 1 . . . . . 21 DC H6 . 27958 2 143 . 2 . 2 8 8 DG H1' H 1 5.85 0.02 . 1 . . . . . 22 DG H1' . 27958 2 144 . 2 . 2 8 8 DG H2' H 1 2.59 0.02 . 1 . . . . . 22 DG H2' . 27958 2 145 . 2 . 2 8 8 DG H2'' H 1 2.69 0.02 . 1 . . . . . 22 DG H2'' . 27958 2 146 . 2 . 2 8 8 DG H3' H 1 4.92 0.02 . 1 . . . . . 22 DG H3' . 27958 2 147 . 2 . 2 8 8 DG H4' H 1 4.33 0.02 . 1 . . . . . 22 DG H4' . 27958 2 148 . 2 . 2 8 8 DG H8 H 1 7.81 0.02 . 1 . . . . . 22 DG H8 . 27958 2 149 . 2 . 2 9 9 DC H1' H 1 5.69 0.02 . 1 . . . . . 23 DC H1' . 27958 2 150 . 2 . 2 9 9 DC H2' H 1 1.98 0.02 . 1 . . . . . 23 DC H2' . 27958 2 151 . 2 . 2 9 9 DC H2'' H 1 2.36 0.02 . 1 . . . . . 23 DC H2'' . 27958 2 152 . 2 . 2 9 9 DC H3' H 1 4.81 0.02 . 1 . . . . . 23 DC H3' . 27958 2 153 . 2 . 2 9 9 DC H5 H 1 5.28 0.02 . 1 . . . . . 23 DC H5 . 27958 2 154 . 2 . 2 9 9 DC H6 H 1 7.25 0.02 . 1 . . . . . 23 DC H6 . 27958 2 155 . 2 . 2 10 10 DG H1' H 1 5.94 0.02 . 1 . . . . . 24 DG H1' . 27958 2 156 . 2 . 2 10 10 DG H2' H 1 2.57 0.02 . 1 . . . . . 24 DG H2' . 27958 2 157 . 2 . 2 10 10 DG H2'' H 1 2.69 0.02 . 1 . . . . . 24 DG H2'' . 27958 2 158 . 2 . 2 10 10 DG H3' H 1 4.93 0.02 . 1 . . . . . 24 DG H3' . 27958 2 159 . 2 . 2 10 10 DG H4' H 1 4.36 0.02 . 1 . . . . . 24 DG H4' . 27958 2 160 . 2 . 2 10 10 DG H8 H 1 7.87 0.02 . 1 . . . . . 24 DG H8 . 27958 2 161 . 2 . 2 11 11 DT H1' H 1 5.82 0.02 . 1 . . . . . 25 DT H1' . 27958 2 162 . 2 . 2 11 11 DT H2' H 1 1.76 0.02 . 1 . . . . . 25 DT H2' . 27958 2 163 . 2 . 2 11 11 DT H2'' H 1 2.11 0.02 . 1 . . . . . 25 DT H2'' . 27958 2 164 . 2 . 2 11 11 DT H6 H 1 7.1 0.02 . 1 . . . . . 25 DT H6 . 27958 2 165 . 2 . 2 11 11 DT H71 H 1 1.54 0.02 . 1 . . . . . 25 DT H71 . 27958 2 166 . 2 . 2 11 11 DT H72 H 1 1.54 0.02 . 1 . . . . . 25 DT H72 . 27958 2 167 . 2 . 2 11 11 DT H73 H 1 1.54 0.02 . 1 . . . . . 25 DT H73 . 27958 2 168 . 2 . 2 12 12 DA H1' H 1 5.91 0.02 . 1 . . . . . 26 DA H1' . 27958 2 169 . 2 . 2 12 12 DA H2' H 1 2.53 0.02 . 1 . . . . . 26 DA H2' . 27958 2 170 . 2 . 2 12 12 DA H2'' H 1 2.6 0.02 . 1 . . . . . 26 DA H2'' . 27958 2 171 . 2 . 2 12 12 DA H3' H 1 4.88 0.02 . 1 . . . . . 26 DA H3' . 27958 2 172 . 2 . 2 12 12 DA H8 H 1 8.08 0.02 . 1 . . . . . 26 DA H8 . 27958 2 173 . 2 . 2 13 13 DA H1' H 1 6.01 0.02 . 1 . . . . . 27 DA H1' . 27958 2 174 . 2 . 2 13 13 DA H2' H 1 2.51 0.02 . 1 . . . . . 27 DA H2' . 27958 2 175 . 2 . 2 13 13 DA H2'' H 1 2.63 0.02 . 1 . . . . . 27 DA H2'' . 27958 2 176 . 2 . 2 13 13 DA H3' H 1 4.93 0.02 . 1 . . . . . 27 DA H3' . 27958 2 177 . 2 . 2 13 13 DA H8 H 1 8.03 0.02 . 1 . . . . . 27 DA H8 . 27958 2 178 . 2 . 2 14 14 DG H1' H 1 5.96 0.02 . 1 . . . . . 28 DG H1' . 27958 2 179 . 2 . 2 14 14 DG H2'' H 1 2.35 0.02 . 1 . . . . . 28 DG H2'' . 27958 2 180 . 2 . 2 14 14 DG H3' H 1 4.63 0.02 . 1 . . . . . 28 DG H3' . 27958 2 181 . 2 . 2 14 14 DG H8 H 1 7.74 0.02 . 1 . . . . . 28 DG H8 . 27958 2 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_chem_shift_list_3 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_3 _Assigned_chem_shift_list.Entry_ID 27958 _Assigned_chem_shift_list.ID 3 _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 $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 Presat . . . 27958 3 2 '2D 2Q COSY' . . . 27958 3 3 '2D NOESY' . . . 27958 3 4 '2D NOESY' . . . 27958 3 5 '1D water suppression' . . . 27958 3 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 7 7 DC H1' H 1 5.65 0.02 . 1 . . . . . 7 DC H1' . 27958 3 2 . 1 . 1 7 7 DC H2' H 1 1.98 0.02 . 1 . . . . . 7 DC H2' . 27958 3 3 . 1 . 1 7 7 DC H2'' H 1 2.34 0.02 . 1 . . . . . 7 DC H2'' . 27958 3 4 . 1 . 1 7 7 DC H5 H 1 5.3 0.02 . 1 . . . . . 7 DC H5 . 27958 3 5 . 1 . 1 7 7 DC H6 H 1 7.25 0.02 . 1 . . . . . 7 DC H6 . 27958 3 6 . 1 . 1 8 8 DG H1' H 1 5.96 0.02 . 1 . . . . . 8 DG H1' . 27958 3 7 . 1 . 1 8 8 DG H2' H 1 2.6 0.02 . 1 . . . . . 8 DG H2' . 27958 3 8 . 1 . 1 8 8 DG H2'' H 1 2.78 0.02 . 1 . . . . . 8 DG H2'' . 27958 3 9 . 1 . 1 8 8 DG H3' H 1 4.95 0.02 . 1 . . . . . 8 DG H3' . 27958 3 10 . 1 . 1 8 8 DG H8 H 1 7.85 0.02 . 1 . . . . . 8 DG H8 . 27958 3 11 . 1 . 1 9 9 DT H1' H 1 5.96 0.02 . 1 . . . . . 9 DT H1' . 27958 3 12 . 1 . 1 9 9 DT H2' H 1 2.08 0.02 . 1 . . . . . 9 DT H2' . 27958 3 13 . 1 . 1 9 9 DT H2'' H 1 2.48 0.02 . 1 . . . . . 9 DT H2'' . 27958 3 14 . 1 . 1 9 9 DT H3' H 1 4.84 0.02 . 1 . . . . . 9 DT H3' . 27958 3 15 . 1 . 1 9 9 DT H6 H 1 7.19 0.02 . 1 . . . . . 9 DT H6 . 27958 3 16 . 1 . 1 9 9 DT H71 H 1 1.39 0.02 . 1 . . . . . 9 DT H71 . 27958 3 17 . 1 . 1 9 9 DT H72 H 1 1.39 0.02 . 1 . . . . . 9 DT H72 . 27958 3 18 . 1 . 1 9 9 DT H73 H 1 1.39 0.02 . 1 . . . . . 9 DT H73 . 27958 3 19 . 1 . 1 10 10 DC H1' H 1 5.55 0.02 . 1 . . . . . 10 DC H1' . 27958 3 20 . 1 . 1 10 10 DC H2' H 1 2.14 0.02 . 1 . . . . . 10 DC H2' . 27958 3 21 . 1 . 1 10 10 DC H2'' H 1 2.44 0.02 . 1 . . . . . 10 DC H2'' . 27958 3 22 . 1 . 1 10 10 DC H3' H 1 4.85 0.02 . 1 . . . . . 10 DC H3' . 27958 3 23 . 1 . 1 10 10 DC H4' H 1 4.14 0.02 . 1 . . . . . 10 DC H4' . 27958 3 24 . 1 . 1 10 10 DC H5 H 1 5.67 0.02 . 1 . . . . . 10 DC H5 . 27958 3 25 . 1 . 1 10 10 DC H6 H 1 7.54 0.02 . 1 . . . . . 10 DC H6 . 27958 3 26 . 1 . 1 11 11 DA H1' H 1 6.24 0.02 . 1 . . . . . 11 DA H1' . 27958 3 27 . 1 . 1 11 11 DA H2' H 1 2.72 0.02 . 1 . . . . . 11 DA H2' . 27958 3 28 . 1 . 1 11 11 DA H2'' H 1 2.93 0.02 . 1 . . . . . 11 DA H2'' . 27958 3 29 . 1 . 1 11 11 DA H3' H 1 5.03 0.02 . 1 . . . . . 11 DA H3' . 27958 3 30 . 1 . 1 11 11 DA H4' H 1 4.43 0.02 . 1 . . . . . 11 DA H4' . 27958 3 31 . 1 . 1 11 11 DA H8 H 1 8.32 0.02 . 1 . . . . . 11 DA H8 . 27958 3 32 . 1 . 1 12 12 DT H1' H 1 5.95 0.02 . 1 . . . . . 12 DT H1' . 27958 3 33 . 1 . 1 12 12 DT H2' H 1 1.99 0.02 . 1 . . . . . 12 DT H2' . 27958 3 34 . 1 . 1 12 12 DT H2'' H 1 2.44 0.02 . 1 . . . . . 12 DT H2'' . 27958 3 35 . 1 . 1 12 12 DT H3' H 1 4.83 0.02 . 1 . . . . . 12 DT H3' . 27958 3 36 . 1 . 1 12 12 DT H4' H 1 4.37 0.02 . 1 . . . . . 12 DT H4' . 27958 3 37 . 1 . 1 12 12 DT H6 H 1 7.22 0.02 . 1 . . . . . 12 DT H6 . 27958 3 38 . 1 . 1 12 12 DT H71 H 1 1.44 0.02 . 1 . . . . . 12 DT H71 . 27958 3 39 . 1 . 1 12 12 DT H72 H 1 1.44 0.02 . 1 . . . . . 12 DT H72 . 27958 3 40 . 1 . 1 12 12 DT H73 H 1 1.44 0.02 . 1 . . . . . 12 DT H73 . 27958 3 41 . 1 . 1 13 13 DT H1' H 1 5.93 0.02 . 1 . . . . . 13 DT H1' . 27958 3 42 . 1 . 1 13 13 DT H2' H 1 2.02 0.02 . 1 . . . . . 13 DT H2' . 27958 3 43 . 1 . 1 13 13 DT H2'' H 1 2.39 0.02 . 1 . . . . . 13 DT H2'' . 27958 3 44 . 1 . 1 13 13 DT H3' H 1 4.85 0.02 . 1 . . . . . 13 DT H3' . 27958 3 45 . 1 . 1 13 13 DT H4' H 1 4.37 0.02 . 1 . . . . . 13 DT H4' . 27958 3 46 . 1 . 1 13 13 DT H6 H 1 7.31 0.02 . 1 . . . . . 13 DT H6 . 27958 3 47 . 1 . 1 13 13 DT H71 H 1 1.68 0.02 . 1 . . . . . 13 DT H71 . 27958 3 48 . 1 . 1 13 13 DT H72 H 1 1.68 0.02 . 1 . . . . . 13 DT H72 . 27958 3 49 . 1 . 1 13 13 DT H73 H 1 1.68 0.02 . 1 . . . . . 13 DT H73 . 27958 3 50 . 1 . 1 14 14 DG H1' H 1 6.15 0.02 . 1 . . . . . 14 DG H1' . 27958 3 51 . 1 . 1 14 14 DG H2' H 1 2.57 0.02 . 1 . . . . . 14 DG H2' . 27958 3 52 . 1 . 1 14 14 DG H2'' H 1 2.4 0.02 . 1 . . . . . 14 DG H2'' . 27958 3 53 . 1 . 1 14 14 DG H3' H 1 4.68 0.02 . 1 . . . . . 14 DG H3' . 27958 3 54 . 1 . 1 14 14 DG H8 H 1 7.9 0.02 . 1 . . . . . 14 DG H8 . 27958 3 55 . 2 . 2 1 1 DC H1' H 1 5.65 0.02 . 1 . . . . . 15 DC H1' . 27958 3 56 . 2 . 2 1 1 DC H2' H 1 1.81 0.02 . 1 . . . . . 15 DC H2' . 27958 3 57 . 2 . 2 1 1 DC H2'' H 1 2.33 0.02 . 1 . . . . . 15 DC H2'' . 27958 3 58 . 2 . 2 1 1 DC H3' H 1 4.68 0.02 . 1 . . . . . 15 DC H3' . 27958 3 59 . 2 . 2 1 1 DC H5 H 1 5.93 0.02 . 1 . . . . . 15 DC H5 . 27958 3 60 . 2 . 2 1 1 DC H6 H 1 7.64 0.02 . 1 . . . . . 15 DC H6 . 27958 3 61 . 2 . 2 2 2 DA H1' H 1 5.9 0.02 . 1 . . . . . 16 DA H1' . 27958 3 62 . 2 . 2 2 2 DA H2' H 1 2.81 0.02 . 1 . . . . . 16 DA H2' . 27958 3 63 . 2 . 2 2 2 DA H2'' H 1 2.94 0.02 . 1 . . . . . 16 DA H2'' . 27958 3 64 . 2 . 2 2 2 DA H3' H 1 5.03 0.02 . 1 . . . . . 16 DA H3' . 27958 3 65 . 2 . 2 2 2 DA H4' H 1 4.47 0.02 . 1 . . . . . 16 DA H4' . 27958 3 66 . 2 . 2 2 2 DA H8 H 1 8.32 0.02 . 1 . . . . . 16 DA H8 . 27958 3 67 . 2 . 2 3 3 DA H1' H 1 6.19 0.02 . 1 . . . . . 17 DA H1' . 27958 3 68 . 2 . 2 3 3 DA H2' H 1 2.59 0.02 . 1 . . . . . 17 DA H2' . 27958 3 69 . 2 . 2 3 3 DA H2'' H 1 2.89 0.02 . 1 . . . . . 17 DA H2'' . 27958 3 70 . 2 . 2 3 3 DA H3' H 1 5.02 0.02 . 1 . . . . . 17 DA H3' . 27958 3 71 . 2 . 2 3 3 DA H4' H 1 4.47 0.02 . 1 . . . . . 17 DA H4' . 27958 3 72 . 2 . 2 3 3 DA H8 H 1 8.21 0.02 . 1 . . . . . 17 DA H8 . 27958 3 73 . 2 . 2 4 4 DT H1' H 1 5.66 0.02 . 1 . . . . . 18 DT H1' . 27958 3 74 . 2 . 2 4 4 DT H2' H 1 1.85 0.02 . 1 . . . . . 18 DT H2' . 27958 3 75 . 2 . 2 4 4 DT H2'' H 1 2.28 0.02 . 1 . . . . . 18 DT H2'' . 27958 3 76 . 2 . 2 4 4 DT H3' H 1 4.82 0.02 . 1 . . . . . 18 DT H3' . 27958 3 77 . 2 . 2 4 4 DT H4' H 1 4.14 0.02 . 1 . . . . . 18 DT H4' . 27958 3 78 . 2 . 2 4 4 DT H6 H 1 6.99 0.02 . 1 . . . . . 18 DT H6 . 27958 3 79 . 2 . 2 4 4 DT H71 H 1 1.35 0.02 . 1 . . . . . 18 DT H71 . 27958 3 80 . 2 . 2 4 4 DT H72 H 1 1.35 0.02 . 1 . . . . . 18 DT H72 . 27958 3 81 . 2 . 2 4 4 DT H73 H 1 1.35 0.02 . 1 . . . . . 18 DT H73 . 27958 3 82 . 2 . 2 5 5 DG H1' H 1 5.49 0.02 . 1 . . . . . 19 DG H1' . 27958 3 83 . 2 . 2 5 5 DG H2' H 1 2.61 0.02 . 1 . . . . . 19 DG H2' . 27958 3 84 . 2 . 2 5 5 DG H2'' H 1 2.72 0.02 . 1 . . . . . 19 DG H2'' . 27958 3 85 . 2 . 2 5 5 DG H3' H 1 4.97 0.02 . 1 . . . . . 19 DG H3' . 27958 3 86 . 2 . 2 5 5 DG H4' H 1 4.32 0.02 . 1 . . . . . 19 DG H4' . 27958 3 87 . 2 . 2 5 5 DG H8 H 1 7.8 0.02 . 1 . . . . . 19 DG H8 . 27958 3 88 . 2 . 2 6 6 DA H1' H 1 6.16 0.02 . 1 . . . . . 20 DA H1' . 27958 3 89 . 2 . 2 6 6 DA H2' H 1 2.62 0.02 . 1 . . . . . 20 DA H2' . 27958 3 90 . 2 . 2 6 6 DA H2'' H 1 2.85 0.02 . 1 . . . . . 20 DA H2'' . 27958 3 91 . 2 . 2 6 6 DA H3' H 1 5.01 0.02 . 1 . . . . . 20 DA H3' . 27958 3 92 . 2 . 2 6 6 DA H4' H 1 4.47 0.02 . 1 . . . . . 20 DA H4' . 27958 3 93 . 2 . 2 6 6 DA H8 H 1 8.13 0.02 . 1 . . . . . 20 DA H8 . 27958 3 94 . 2 . 2 7 7 DC H1' H 1 5.54 0.02 . 1 . . . . . 21 DC H1' . 27958 3 95 . 2 . 2 7 7 DC H2' H 1 1.9 0.02 . 1 . . . . . 21 DC H2' . 27958 3 96 . 2 . 2 7 7 DC H2'' H 1 2.29 0.02 . 1 . . . . . 21 DC H2'' . 27958 3 97 . 2 . 2 7 7 DC H3' H 1 4.79 0.02 . 1 . . . . . 21 DC H3' . 27958 3 98 . 2 . 2 7 7 DC H4' H 1 4.16 0.02 . 1 . . . . . 21 DC H4' . 27958 3 99 . 2 . 2 7 7 DC H5 H 1 5.15 0.02 . 1 . . . . . 21 DC H5 . 27958 3 100 . 2 . 2 7 7 DC H6 H 1 7.15 0.02 . 1 . . . . . 21 DC H6 . 27958 3 101 . 2 . 2 8 8 DG H1' H 1 5.86 0.02 . 1 . . . . . 22 DG H1' . 27958 3 102 . 2 . 2 8 8 DG H2' H 1 2.59 0.02 . 1 . . . . . 22 DG H2' . 27958 3 103 . 2 . 2 8 8 DG H2'' H 1 2.7 0.02 . 1 . . . . . 22 DG H2'' . 27958 3 104 . 2 . 2 8 8 DG H3' H 1 4.95 0.02 . 1 . . . . . 22 DG H3' . 27958 3 105 . 2 . 2 8 8 DG H4' H 1 4.33 0.02 . 1 . . . . . 22 DG H4' . 27958 3 106 . 2 . 2 8 8 DG H8 H 1 7.81 0.02 . 1 . . . . . 22 DG H8 . 27958 3 107 . 2 . 2 9 9 DC H1' H 1 5.65 0.02 . 1 . . . . . 23 DC H1' . 27958 3 108 . 2 . 2 9 9 DC H2' H 1 1.99 0.02 . 1 . . . . . 23 DC H2' . 27958 3 109 . 2 . 2 9 9 DC H2'' H 1 2.36 0.02 . 1 . . . . . 23 DC H2'' . 27958 3 110 . 2 . 2 9 9 DC H3' H 1 4.82 0.02 . 1 . . . . . 23 DC H3' . 27958 3 111 . 2 . 2 9 9 DC H5 H 1 5.31 0.02 . 1 . . . . . 23 DC H5 . 27958 3 112 . 2 . 2 9 9 DC H6 H 1 7.25 0.02 . 1 . . . . . 23 DC H6 . 27958 3 113 . 2 . 2 10 10 DG H1' H 1 5.95 0.02 . 1 . . . . . 24 DG H1' . 27958 3 114 . 2 . 2 10 10 DG H2' H 1 2.6 0.02 . 1 . . . . . 24 DG H2' . 27958 3 115 . 2 . 2 10 10 DG H2'' H 1 2.78 0.02 . 1 . . . . . 24 DG H2'' . 27958 3 116 . 2 . 2 10 10 DG H3' H 1 4.94 0.02 . 1 . . . . . 24 DG H3' . 27958 3 117 . 2 . 2 10 10 DG H4' H 1 4.37 0.02 . 1 . . . . . 24 DG H4' . 27958 3 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_chem_shift_list_4 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_4 _Assigned_chem_shift_list.Entry_ID 27958 _Assigned_chem_shift_list.ID 4 _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 $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 Presat . . . 27958 4 2 '2D 2Q COSY' . . . 27958 4 3 '2D NOESY' . . . 27958 4 4 '2D NOESY' . . . 27958 4 5 '1D water suppression' . . . 27958 4 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 6 6 DG H3' H 1 4.96 0.02 . 1 . . . . . 6 DG H3' . 27958 4 2 . 1 . 1 7 7 DC H1' H 1 5.65 0.02 . 1 . . . . . 7 DC H1' . 27958 4 3 . 1 . 1 7 7 DC H2' H 1 1.99 0.02 . 1 . . . . . 7 DC H2' . 27958 4 4 . 1 . 1 7 7 DC H2'' H 1 2.34 0.02 . 1 . . . . . 7 DC H2'' . 27958 4 5 . 1 . 1 7 7 DC H3' H 1 4.84 0.02 . 1 . . . . . 7 DC H3' . 27958 4 6 . 1 . 1 7 7 DC H4' H 1 4.11 0.02 . 1 . . . . . 7 DC H4' . 27958 4 7 . 1 . 1 7 7 DC H5 H 1 5.3 0.02 . 1 . . . . . 7 DC H5 . 27958 4 8 . 1 . 1 7 7 DC H6 H 1 7.25 0.02 . 1 . . . . . 7 DC H6 . 27958 4 9 . 1 . 1 8 8 DG H1' H 1 5.96 0.02 . 1 . . . . . 8 DG H1' . 27958 4 10 . 1 . 1 8 8 DG H2' H 1 2.61 0.02 . 1 . . . . . 8 DG H2' . 27958 4 11 . 1 . 1 8 8 DG H2'' H 1 2.78 0.02 . 1 . . . . . 8 DG H2'' . 27958 4 12 . 1 . 1 8 8 DG H3' H 1 4.95 0.02 . 1 . . . . . 8 DG H3' . 27958 4 13 . 1 . 1 8 8 DG H4' H 1 4.37 0.02 . 1 . . . . . 8 DG H4' . 27958 4 14 . 1 . 1 8 8 DG H8 H 1 7.85 0.02 . 1 . . . . . 8 DG H8 . 27958 4 15 . 1 . 1 9 9 DT H1' H 1 5.66 0.02 . 1 . . . . . 9 DT H1' . 27958 4 16 . 1 . 1 9 9 DT H2' H 1 2.07 0.02 . 1 . . . . . 9 DT H2' . 27958 4 17 . 1 . 1 9 9 DT H2'' H 1 2.37 0.02 . 1 . . . . . 9 DT H2'' . 27958 4 18 . 1 . 1 9 9 DT H3' H 1 4.85 0.02 . 1 . . . . . 9 DT H3' . 27958 4 19 . 1 . 1 9 9 DT H4' H 1 4.11 0.02 . 1 . . . . . 9 DT H4' . 27958 4 20 . 1 . 1 9 9 DT H6 H 1 7.19 0.02 . 1 . . . . . 9 DT H6 . 27958 4 21 . 1 . 1 9 9 DT H71 H 1 1.39 0.02 . 1 . . . . . 9 DT H71 . 27958 4 22 . 1 . 1 9 9 DT H72 H 1 1.39 0.02 . 1 . . . . . 9 DT H72 . 27958 4 23 . 1 . 1 9 9 DT H73 H 1 1.39 0.02 . 1 . . . . . 9 DT H73 . 27958 4 24 . 1 . 1 10 10 DC H1' H 1 5.55 0.02 . 1 . . . . . 10 DC H1' . 27958 4 25 . 1 . 1 10 10 DC H2' H 1 2.13 0.02 . 1 . . . . . 10 DC H2' . 27958 4 26 . 1 . 1 10 10 DC H2'' H 1 2.44 0.02 . 1 . . . . . 10 DC H2'' . 27958 4 27 . 1 . 1 10 10 DC H3' H 1 4.85 0.02 . 1 . . . . . 10 DC H3' . 27958 4 28 . 1 . 1 10 10 DC H4' H 1 4.14 0.02 . 1 . . . . . 10 DC H4' . 27958 4 29 . 1 . 1 10 10 DC H5 H 1 5.66 0.02 . 1 . . . . . 10 DC H5 . 27958 4 30 . 1 . 1 10 10 DC H6 H 1 7.54 0.02 . 1 . . . . . 10 DC H6 . 27958 4 31 . 1 . 1 11 11 DA H1' H 1 6.22 0.02 . 1 . . . . . 11 DA H1' . 27958 4 32 . 1 . 1 11 11 DA H2' H 1 2.72 0.02 . 1 . . . . . 11 DA H2' . 27958 4 33 . 1 . 1 11 11 DA H2'' H 1 2.93 0.02 . 1 . . . . . 11 DA H2'' . 27958 4 34 . 1 . 1 11 11 DA H3' H 1 5.03 0.02 . 1 . . . . . 11 DA H3' . 27958 4 35 . 1 . 1 11 11 DA H4' H 1 4.42 0.02 . 1 . . . . . 11 DA H4' . 27958 4 36 . 1 . 1 11 11 DA H8 H 1 8.32 0.02 . 1 . . . . . 11 DA H8 . 27958 4 37 . 1 . 1 12 12 DT H1' H 1 5.95 0.02 . 1 . . . . . 12 DT H1' . 27958 4 38 . 1 . 1 12 12 DT H2' H 1 1.98 0.02 . 1 . . . . . 12 DT H2' . 27958 4 39 . 1 . 1 12 12 DT H2'' H 1 2.47 0.02 . 1 . . . . . 12 DT H2'' . 27958 4 40 . 1 . 1 12 12 DT H3' H 1 4.83 0.02 . 1 . . . . . 12 DT H3' . 27958 4 41 . 1 . 1 12 12 DT H6 H 1 7.21 0.02 . 1 . . . . . 12 DT H6 . 27958 4 42 . 1 . 1 12 12 DT H71 H 1 1.43 0.02 . 1 . . . . . 12 DT H71 . 27958 4 43 . 1 . 1 12 12 DT H72 H 1 1.43 0.02 . 1 . . . . . 12 DT H72 . 27958 4 44 . 1 . 1 12 12 DT H73 H 1 1.43 0.02 . 1 . . . . . 12 DT H73 . 27958 4 45 . 1 . 1 13 13 DT H1' H 1 5.93 0.02 . 1 . . . . . 13 DT H1' . 27958 4 46 . 1 . 1 13 13 DT H2' H 1 2 0.02 . 1 . . . . . 13 DT H2' . 27958 4 47 . 1 . 1 13 13 DT H2'' H 1 2.39 0.02 . 1 . . . . . 13 DT H2'' . 27958 4 48 . 1 . 1 13 13 DT H3' H 1 4.85 0.02 . 1 . . . . . 13 DT H3' . 27958 4 49 . 1 . 1 13 13 DT H4' H 1 4.38 0.02 . 1 . . . . . 13 DT H4' . 27958 4 50 . 1 . 1 13 13 DT H6 H 1 7.31 0.02 . 1 . . . . . 13 DT H6 . 27958 4 51 . 1 . 1 13 13 DT H71 H 1 1.68 0.02 . 1 . . . . . 13 DT H71 . 27958 4 52 . 1 . 1 13 13 DT H72 H 1 1.68 0.02 . 1 . . . . . 13 DT H72 . 27958 4 53 . 1 . 1 13 13 DT H73 H 1 1.68 0.02 . 1 . . . . . 13 DT H73 . 27958 4 54 . 1 . 1 14 14 DG H1' H 1 6.15 0.02 . 1 . . . . . 14 DG H1' . 27958 4 55 . 1 . 1 14 14 DG H2' H 1 2.6 0.02 . 1 . . . . . 14 DG H2' . 27958 4 56 . 1 . 1 14 14 DG H2'' H 1 2.37 0.02 . 1 . . . . . 14 DG H2'' . 27958 4 57 . 1 . 1 14 14 DG H8 H 1 7.91 0.02 . 1 . . . . . 14 DG H8 . 27958 4 58 . 2 . 2 1 1 DC H1' H 1 5.65 0.02 . 1 . . . . . 15 DC H1' . 27958 4 59 . 2 . 2 1 1 DC H2' H 1 1.81 0.02 . 1 . . . . . 15 DC H2' . 27958 4 60 . 2 . 2 1 1 DC H2'' H 1 2.33 0.02 . 1 . . . . . 15 DC H2'' . 27958 4 61 . 2 . 2 1 1 DC H3' H 1 4.67 0.02 . 1 . . . . . 15 DC H3' . 27958 4 62 . 2 . 2 1 1 DC H5 H 1 5.92 0.02 . 1 . . . . . 15 DC H5 . 27958 4 63 . 2 . 2 1 1 DC H6 H 1 7.63 0.02 . 1 . . . . . 15 DC H6 . 27958 4 64 . 2 . 2 2 2 DA H1' H 1 5.91 0.02 . 1 . . . . . 16 DA H1' . 27958 4 65 . 2 . 2 2 2 DA H2' H 1 2.81 0.02 . 1 . . . . . 16 DA H2' . 27958 4 66 . 2 . 2 2 2 DA H2'' H 1 2.94 0.02 . 1 . . . . . 16 DA H2'' . 27958 4 67 . 2 . 2 2 2 DA H3' H 1 5.02 0.02 . 1 . . . . . 16 DA H3' . 27958 4 68 . 2 . 2 2 2 DA H8 H 1 8.32 0.02 . 1 . . . . . 16 DA H8 . 27958 4 69 . 2 . 2 3 3 DA H1' H 1 6.19 0.02 . 1 . . . . . 17 DA H1' . 27958 4 70 . 2 . 2 3 3 DA H2' H 1 2.58 0.02 . 1 . . . . . 17 DA H2' . 27958 4 71 . 2 . 2 3 3 DA H2'' H 1 2.9 0.02 . 1 . . . . . 17 DA H2'' . 27958 4 72 . 2 . 2 3 3 DA H3' H 1 5.02 0.02 . 1 . . . . . 17 DA H3' . 27958 4 73 . 2 . 2 3 3 DA H4' H 1 4.47 0.02 . 1 . . . . . 17 DA H4' . 27958 4 74 . 2 . 2 3 3 DA H8 H 1 8.21 0.02 . 1 . . . . . 17 DA H8 . 27958 4 75 . 2 . 2 4 4 DT H1' H 1 5.66 0.02 . 1 . . . . . 18 DT H1' . 27958 4 76 . 2 . 2 4 4 DT H2' H 1 1.85 0.02 . 1 . . . . . 18 DT H2' . 27958 4 77 . 2 . 2 4 4 DT H2'' H 1 2.29 0.02 . 1 . . . . . 18 DT H2'' . 27958 4 78 . 2 . 2 4 4 DT H3' H 1 4.83 0.02 . 1 . . . . . 18 DT H3' . 27958 4 79 . 2 . 2 4 4 DT H4' H 1 4.11 0.02 . 1 . . . . . 18 DT H4' . 27958 4 80 . 2 . 2 4 4 DT H6 H 1 6.99 0.02 . 1 . . . . . 18 DT H6 . 27958 4 81 . 2 . 2 4 4 DT H71 H 1 1.35 0.02 . 1 . . . . . 18 DT H71 . 27958 4 82 . 2 . 2 4 4 DT H72 H 1 1.35 0.02 . 1 . . . . . 18 DT H72 . 27958 4 83 . 2 . 2 4 4 DT H73 H 1 1.35 0.02 . 1 . . . . . 18 DT H73 . 27958 4 84 . 2 . 2 5 5 DG H1' H 1 5.49 0.02 . 1 . . . . . 19 DG H1' . 27958 4 85 . 2 . 2 5 5 DG H2' H 1 2.61 0.02 . 1 . . . . . 19 DG H2' . 27958 4 86 . 2 . 2 5 5 DG H2'' H 1 2.72 0.02 . 1 . . . . . 19 DG H2'' . 27958 4 87 . 2 . 2 5 5 DG H3' H 1 4.97 0.02 . 1 . . . . . 19 DG H3' . 27958 4 88 . 2 . 2 5 5 DG H4' H 1 4.32 0.02 . 1 . . . . . 19 DG H4' . 27958 4 89 . 2 . 2 5 5 DG H8 H 1 7.8 0.02 . 1 . . . . . 19 DG H8 . 27958 4 90 . 2 . 2 6 6 DA H1' H 1 6.16 0.02 . 1 . . . . . 20 DA H1' . 27958 4 91 . 2 . 2 6 6 DA H2' H 1 2.62 0.02 . 1 . . . . . 20 DA H2' . 27958 4 92 . 2 . 2 6 6 DA H2'' H 1 2.85 0.02 . 1 . . . . . 20 DA H2'' . 27958 4 93 . 2 . 2 6 6 DA H3' H 1 5.01 0.02 . 1 . . . . . 20 DA H3' . 27958 4 94 . 2 . 2 6 6 DA H4' H 1 4.43 0.02 . 1 . . . . . 20 DA H4' . 27958 4 95 . 2 . 2 6 6 DA H8 H 1 8.13 0.02 . 1 . . . . . 20 DA H8 . 27958 4 96 . 2 . 2 7 7 DC H1' H 1 5.54 0.02 . 1 . . . . . 21 DC H1' . 27958 4 97 . 2 . 2 7 7 DC H2' H 1 1.89 0.02 . 1 . . . . . 21 DC H2' . 27958 4 98 . 2 . 2 7 7 DC H2'' H 1 2.29 0.02 . 1 . . . . . 21 DC H2'' . 27958 4 99 . 2 . 2 7 7 DC H3' H 1 4.79 0.02 . 1 . . . . . 21 DC H3' . 27958 4 100 . 2 . 2 7 7 DC H4' H 1 4.33 0.02 . 1 . . . . . 21 DC H4' . 27958 4 101 . 2 . 2 7 7 DC H5 H 1 5.15 0.02 . 1 . . . . . 21 DC H5 . 27958 4 102 . 2 . 2 7 7 DC H6 H 1 7.15 0.02 . 1 . . . . . 21 DC H6 . 27958 4 103 . 2 . 2 8 8 DG H1' H 1 5.86 0.02 . 1 . . . . . 22 DG H1' . 27958 4 104 . 2 . 2 8 8 DG H2' H 1 2.59 0.02 . 1 . . . . . 22 DG H2' . 27958 4 105 . 2 . 2 8 8 DG H2'' H 1 2.7 0.02 . 1 . . . . . 22 DG H2'' . 27958 4 106 . 2 . 2 8 8 DG H3' H 1 4.95 0.02 . 1 . . . . . 22 DG H3' . 27958 4 107 . 2 . 2 8 8 DG H8 H 1 7.81 0.02 . 1 . . . . . 22 DG H8 . 27958 4 108 . 2 . 2 9 9 DC H1' H 1 5.65 0.02 . 1 . . . . . 23 DC H1' . 27958 4 109 . 2 . 2 9 9 DC H2' H 1 1.99 0.02 . 1 . . . . . 23 DC H2' . 27958 4 110 . 2 . 2 9 9 DC H2'' H 1 2.35 0.02 . 1 . . . . . 23 DC H2'' . 27958 4 111 . 2 . 2 9 9 DC H3' H 1 4.82 0.02 . 1 . . . . . 23 DC H3' . 27958 4 112 . 2 . 2 9 9 DC H4' H 1 4.11 0.02 . 1 . . . . . 23 DC H4' . 27958 4 113 . 2 . 2 9 9 DC H5 H 1 5.3 0.02 . 1 . . . . . 23 DC H5 . 27958 4 114 . 2 . 2 9 9 DC H6 H 1 7.25 0.02 . 1 . . . . . 23 DC H6 . 27958 4 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_chem_shift_list_5 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_5 _Assigned_chem_shift_list.Entry_ID 27958 _Assigned_chem_shift_list.ID 5 _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 $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 ; These shifts are what is obtained in 1H2O. The amino protons of the Cytosine N4 is H bonded. ; _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 Presat . . . 27958 5 2 '2D 2Q COSY' . . . 27958 5 3 '2D NOESY' . . . 27958 5 4 '2D NOESY' . . . 27958 5 5 '1D water suppression' . . . 27958 5 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 4 4 DA H2 H 1 7.32 0.02 . 1 . . . . . 4 DA H2 . 27958 5 2 . 1 . 1 9 9 DT H6 H 1 7.7 0.02 . 1 . . . . . 9 DT H6 . 27958 5 3 . 1 . 1 11 11 DA H2 H 1 7.54 0.02 . 1 . . . . . 11 DA H2 . 27958 5 4 . 1 . 1 12 12 DT H6 H 1 7.73 0.02 . 1 . . . . . 12 DT H6 . 27958 5 5 . 2 . 2 4 4 DT H3 H 1 13.41 0.02 . 1 . . . . . 18 DT H3 . 27958 5 6 . 2 . 2 5 5 DG H1 H 1 12.39 0.02 . 1 . . . . . 19 DG H1 . 27958 5 7 . 2 . 2 5 5 DG H21 H 1 8.43 0.02 . 1 . . . . . 19 DG H21 . 27958 5 8 . 2 . 2 7 7 DC H41 H 1 8.1 0.02 . 1 . . . . . 21 DC H41 . 27958 5 9 . 2 . 2 8 8 DG H1 H 1 12.88 0.02 . 1 . . . . . 22 DG H1 . 27958 5 10 . 2 . 2 8 8 DG H21 H 1 8.28 0.02 . 1 . . . . . 22 DG H21 . 27958 5 11 . 2 . 2 9 9 DC H41 H 1 8.28 0.02 . 1 . . . . . 23 DC H41 . 27958 5 12 . 2 . 2 10 10 DG H1 H 1 12.94 0.02 . 1 . . . . . 24 DG H1 . 27958 5 13 . 2 . 2 10 10 DG H21 H 1 8.29 0.02 . 1 . . . . . 24 DG H21 . 27958 5 14 . 2 . 2 11 11 DT H3 H 1 14.03 0.02 . 1 . . . . . 25 DT H3 . 27958 5 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_chem_shift_list_6 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_6 _Assigned_chem_shift_list.Entry_ID 27958 _Assigned_chem_shift_list.ID 6 _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 $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 ; These shifts are what is obtained in 1H2O. The amino protons of the Cytosine N4 is not H bonded. ; _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 Presat . . . 27958 6 2 '2D 2Q COSY' . . . 27958 6 3 '2D NOESY' . . . 27958 6 4 '2D NOESY' . . . 27958 6 5 '1D water suppression' . . . 27958 6 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 . 2 . 2 5 5 DG H21 H 1 6.85 0.02 . 1 . . . . . 19 DG H21 . 27958 6 2 . 2 . 2 8 8 DG H21 H 1 6.68 0.02 . 1 . . . . . 22 DG H21 . 27958 6 3 . 2 . 2 9 9 DC H41 H 1 6.45 0.02 . 1 . . . . . 23 DC H41 . 27958 6 stop_ save_