################################### # 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 34297 _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 1H-1H NOESY' . . . 34297 1 2 '2D 1H-1H TOCSY' . . . 34297 1 3 '2D DQF-COSY' . . . 34297 1 4 '2D 1H-13C HSQC aliphatic' . . . 34297 1 5 '2D 1H-13C HSQC aromatic' . . . 34297 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.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 11.551 0.001 10 . . . . . A 1 DG H1 . 34297 1 2 . 1 1 1 1 DG H1' H 1 6.051 0.002 7 . . . . . A 1 DG H1' . 34297 1 3 . 1 1 1 1 DG H2' H 1 2.676 0.002 7 . . . . . A 1 DG H2' . 34297 1 4 . 1 1 1 1 DG H2'' H 1 2.899 0.001 7 . . . . . A 1 DG H2'' . 34297 1 5 . 1 1 1 1 DG H3' H 1 4.951 0.002 2 . . . . . A 1 DG H3' . 34297 1 6 . 1 1 1 1 DG H8 H 1 7.413 0.002 10 . . . . . A 1 DG H8 . 34297 1 7 . 1 1 1 1 DG H21 H 1 10.207 0.002 9 . . . . . A 1 DG H21 . 34297 1 8 . 1 1 1 1 DG H22 H 1 6.255 0.001 4 . . . . . A 1 DG H22 . 34297 1 9 . 1 1 2 2 DG H1 H 1 11.921 0.001 6 . . . . . A 2 DG H1 . 34297 1 10 . 1 1 2 2 DG H1' H 1 5.885 0.002 15 . . . . . A 2 DG H1' . 34297 1 11 . 1 1 2 2 DG H2' H 1 2.267 0.001 9 . . . . . A 2 DG H2' . 34297 1 12 . 1 1 2 2 DG H2'' H 1 2.423 0.003 9 . . . . . A 2 DG H2'' . 34297 1 13 . 1 1 2 2 DG H3' H 1 4.947 0.002 2 . . . . . A 2 DG H3' . 34297 1 14 . 1 1 2 2 DG H4' H 1 4.443 0.001 9 . . . . . A 2 DG H4' . 34297 1 15 . 1 1 2 2 DG H5' H 1 4.227 0.005 4 . . . . . A 2 DG H5' . 34297 1 16 . 1 1 2 2 DG H5'' H 1 4.313 0.001 3 . . . . . A 2 DG H5'' . 34297 1 17 . 1 1 2 2 DG H8 H 1 7.779 0.003 21 . . . . . A 2 DG H8 . 34297 1 18 . 1 1 3 3 DG H1 H 1 12.94 0.001 5 . . . . . A 3 DG H1 . 34297 1 19 . 1 1 3 3 DG H1' H 1 5.9 0.004 14 . . . . . A 3 DG H1' . 34297 1 20 . 1 1 3 3 DG H2' H 1 2.811 0.007 8 . . . . . A 3 DG H2' . 34297 1 21 . 1 1 3 3 DG H2'' H 1 2.515 0.002 10 . . . . . A 3 DG H2'' . 34297 1 22 . 1 1 3 3 DG H3' H 1 4.986 0.002 4 . . . . . A 3 DG H3' . 34297 1 23 . 1 1 3 3 DG H4' H 1 4.678 0.001 10 . . . . . A 3 DG H4' . 34297 1 24 . 1 1 3 3 DG H5' H 1 4.223 0 3 . . . . . A 3 DG H5' . 34297 1 25 . 1 1 3 3 DG H5'' H 1 4.315 0.001 3 . . . . . A 3 DG H5'' . 34297 1 26 . 1 1 3 3 DG H8 H 1 8.234 0.001 27 . . . . . A 3 DG H8 . 34297 1 27 . 1 1 4 4 DT H1' H 1 5.773 0.003 10 . . . . . A 4 DT H1' . 34297 1 28 . 1 1 4 4 DT H2' H 1 1.824 0.004 13 . . . . . A 4 DT H2' . 34297 1 29 . 1 1 4 4 DT H2'' H 1 1.938 0.004 14 . . . . . A 4 DT H2'' . 34297 1 30 . 1 1 4 4 DT H3' H 1 4.371 0.001 10 . . . . . A 4 DT H3' . 34297 1 31 . 1 1 4 4 DT H4' H 1 3.347 0.003 9 . . . . . A 4 DT H4' . 34297 1 32 . 1 1 4 4 DT H6 H 1 7.166 0.005 22 . . . . . A 4 DT H6 . 34297 1 33 . 1 1 4 4 DT H71 H 1 1.637 0.002 18 . . . . . A 4 DT H7 . 34297 1 34 . 1 1 4 4 DT H72 H 1 1.637 0.002 18 . . . . . A 4 DT H7 . 34297 1 35 . 1 1 4 4 DT H73 H 1 1.637 0.002 18 . . . . . A 4 DT H7 . 34297 1 36 . 1 1 5 5 DA H1' H 1 6.385 0.002 19 . . . . . A 5 DA H1' . 34297 1 37 . 1 1 5 5 DA H2 H 1 8.103 0.002 5 . . . . . A 5 DA H2 . 34297 1 38 . 1 1 5 5 DA H2' H 1 2.646 0.003 13 . . . . . A 5 DA H2' . 34297 1 39 . 1 1 5 5 DA H2'' H 1 3.187 0.003 14 . . . . . A 5 DA H2'' . 34297 1 40 . 1 1 5 5 DA H3' H 1 4.819 0.002 14 . . . . . A 5 DA H3' . 34297 1 41 . 1 1 5 5 DA H4' H 1 4.377 0.003 12 . . . . . A 5 DA H4' . 34297 1 42 . 1 1 5 5 DA H5' H 1 3.581 0.002 11 . . . . . A 5 DA H5' . 34297 1 43 . 1 1 5 5 DA H5'' H 1 3.874 0.001 14 . . . . . A 5 DA H5'' . 34297 1 44 . 1 1 5 5 DA H8 H 1 8.078 0.003 21 . . . . . A 5 DA H8 . 34297 1 45 . 1 1 6 6 DG H1 H 1 11.639 0.003 9 . . . . . A 6 DG H1 . 34297 1 46 . 1 1 6 6 DG H1' H 1 5.827 0.001 15 . . . . . A 6 DG H1' . 34297 1 47 . 1 1 6 6 DG H2' H 1 3.126 0.003 11 . . . . . A 6 DG H2' . 34297 1 48 . 1 1 6 6 DG H2'' H 1 2.811 0.005 11 . . . . . A 6 DG H2'' . 34297 1 49 . 1 1 6 6 DG H4' H 1 4.461 0.004 12 . . . . . A 6 DG H4' . 34297 1 50 . 1 1 6 6 DG H8 H 1 6.776 0.002 25 . . . . . A 6 DG H8 . 34297 1 51 . 1 1 7 7 DG H1 H 1 11.84 0.001 9 . . . . . A 7 DG H1 . 34297 1 52 . 1 1 7 7 DG H1' H 1 5.54 0.002 15 . . . . . A 7 DG H1' . 34297 1 53 . 1 1 7 7 DG H2' H 1 2.669 0.001 14 . . . . . A 7 DG H2' . 34297 1 54 . 1 1 7 7 DG H2'' H 1 2.469 0.002 8 . . . . . A 7 DG H2'' . 34297 1 55 . 1 1 7 7 DG H3' H 1 4.934 0.001 3 . . . . . A 7 DG H3' . 34297 1 56 . 1 1 7 7 DG H4' H 1 4.412 0.002 10 . . . . . A 7 DG H4' . 34297 1 57 . 1 1 7 7 DG H5' H 1 4.271 0.003 6 . . . . . A 7 DG H5' . 34297 1 58 . 1 1 7 7 DG H5'' H 1 4.214 0.004 7 . . . . . A 7 DG H5'' . 34297 1 59 . 1 1 7 7 DG H8 H 1 8.158 0.002 27 . . . . . A 7 DG H8 . 34297 1 60 . 1 1 7 7 DG H21 H 1 9.841 0 1 . . . . . A 7 DG H21 . 34297 1 61 . 1 1 7 7 DG H22 H 1 6.077 0 1 . . . . . A 7 DG H22 . 34297 1 62 . 1 1 8 8 DG H1 H 1 10.701 0.001 6 . . . . . A 8 DG H1 . 34297 1 63 . 1 1 8 8 DG H1' H 1 5.964 0.005 5 . . . . . A 8 DG H1' . 34297 1 64 . 1 1 8 8 DG H2' H 1 2.077 0.004 4 . . . . . A 8 DG H2' . 34297 1 65 . 1 1 8 8 DG H2'' H 1 2.47 0.003 2 . . . . . A 8 DG H2'' . 34297 1 66 . 1 1 8 8 DG H3' H 1 4.949 0.001 2 . . . . . A 8 DG H3' . 34297 1 67 . 1 1 8 8 DG H4' H 1 4.191 0.001 5 . . . . . A 8 DG H4' . 34297 1 68 . 1 1 8 8 DG H8 H 1 7.421 0.002 14 . . . . . A 8 DG H8 . 34297 1 69 . 1 1 8 8 DG H22 H 1 5.74 0.004 2 . . . . . A 8 DG H22 . 34297 1 70 . 1 1 9 9 DA H2 H 1 7.696 0.004 4 . . . . . A 9 DA H2 . 34297 1 71 . 1 1 9 9 DA H8 H 1 8.101 0.002 6 . . . . . A 9 DA H8 . 34297 1 72 . 1 1 10 10 DG H1' H 1 5.576 0.003 13 . . . . . A 10 DG H1' . 34297 1 73 . 1 1 10 10 DG H2' H 1 2.432 0.002 7 . . . . . A 10 DG H2' . 34297 1 74 . 1 1 10 10 DG H2'' H 1 2.168 0.002 9 . . . . . A 10 DG H2'' . 34297 1 75 . 1 1 10 10 DG H4' H 1 4.672 0.002 15 . . . . . A 10 DG H4' . 34297 1 76 . 1 1 10 10 DG H5' H 1 3.797 0.003 5 . . . . . A 10 DG H5' . 34297 1 77 . 1 1 10 10 DG H5'' H 1 3.742 0.007 4 . . . . . A 10 DG H5'' . 34297 1 78 . 1 1 10 10 DG H8 H 1 7.734 0.003 13 . . . . . A 10 DG H8 . 34297 1 79 . 1 1 11 11 DC H1' H 1 5.947 0.001 8 . . . . . A 11 DC H1' . 34297 1 80 . 1 1 11 11 DC H2' H 1 2.37 0.006 10 . . . . . A 11 DC H2' . 34297 1 81 . 1 1 11 11 DC H2'' H 1 1.98 0.003 9 . . . . . A 11 DC H2'' . 34297 1 82 . 1 1 11 11 DC H4' H 1 4.439 0.004 10 . . . . . A 11 DC H4' . 34297 1 83 . 1 1 11 11 DC H5 H 1 5.565 0.002 15 . . . . . A 11 DC H5 . 34297 1 84 . 1 1 11 11 DC H5' H 1 3.656 0.002 6 . . . . . A 11 DC H5' . 34297 1 85 . 1 1 11 11 DC H5'' H 1 3.769 0.004 3 . . . . . A 11 DC H5'' . 34297 1 86 . 1 1 11 11 DC H6 H 1 7.142 0.003 20 . . . . . A 11 DC H6 . 34297 1 87 . 1 1 12 12 DG H2' H 1 2.213 0.002 10 . . . . . A 12 DG H2' . 34297 1 88 . 1 1 12 12 DG H2'' H 1 2.913 0.002 9 . . . . . A 12 DG H2'' . 34297 1 89 . 1 1 12 12 DG H5' H 1 3.889 0.003 10 . . . . . A 12 DG H5' . 34297 1 90 . 1 1 12 12 DG H5'' H 1 4.022 0.006 9 . . . . . A 12 DG H5'' . 34297 1 91 . 1 1 12 12 DG H8 H 1 7.709 0.002 16 . . . . . A 12 DG H8 . 34297 1 92 . 1 1 13 13 DG H1 H 1 11.783 0.003 11 . . . . . A 13 DG H1 . 34297 1 93 . 1 1 13 13 DG H1' H 1 5.982 0.002 12 . . . . . A 13 DG H1' . 34297 1 94 . 1 1 13 13 DG H2' H 1 3.156 0.003 7 . . . . . A 13 DG H2' . 34297 1 95 . 1 1 13 13 DG H2'' H 1 2.836 0.005 5 . . . . . A 13 DG H2'' . 34297 1 96 . 1 1 13 13 DG H3' H 1 4.825 0.003 7 . . . . . A 13 DG H3' . 34297 1 97 . 1 1 13 13 DG H4' H 1 4.466 0.004 3 . . . . . A 13 DG H4' . 34297 1 98 . 1 1 13 13 DG H8 H 1 7.346 0.002 15 . . . . . A 13 DG H8 . 34297 1 99 . 1 1 13 13 DG H21 H 1 9.824 0 1 . . . . . A 13 DG H21 . 34297 1 100 . 1 1 14 14 DG H1 H 1 11.642 0.003 8 . . . . . A 14 DG H1 . 34297 1 101 . 1 1 14 14 DG H1' H 1 6.257 0.001 14 . . . . . A 14 DG H1' . 34297 1 102 . 1 1 14 14 DG H2' H 1 2.839 0.003 7 . . . . . A 14 DG H2' . 34297 1 103 . 1 1 14 14 DG H2'' H 1 2.839 0.004 6 . . . . . A 14 DG H2'' . 34297 1 104 . 1 1 14 14 DG H3' H 1 5.059 0 1 . . . . . A 14 DG H3' . 34297 1 105 . 1 1 14 14 DG H4' H 1 4.491 0.001 4 . . . . . A 14 DG H4' . 34297 1 106 . 1 1 14 14 DG H8 H 1 7.184 0.004 24 . . . . . A 14 DG H8 . 34297 1 107 . 1 1 15 15 DA H1' H 1 6.494 0.003 14 . . . . . A 15 DA H1' . 34297 1 108 . 1 1 15 15 DA H2 H 1 7.862 0 2 . . . . . A 15 DA H2 . 34297 1 109 . 1 1 15 15 DA H2' H 1 2.831 0.001 4 . . . . . A 15 DA H2' . 34297 1 110 . 1 1 15 15 DA H2'' H 1 2.831 0.001 5 . . . . . A 15 DA H2'' . 34297 1 111 . 1 1 15 15 DA H4' H 1 4.527 0.001 9 . . . . . A 15 DA H4' . 34297 1 112 . 1 1 15 15 DA H5' H 1 4.452 0.004 4 . . . . . A 15 DA H5' . 34297 1 113 . 1 1 15 15 DA H5'' H 1 4.365 0.002 3 . . . . . A 15 DA H5'' . 34297 1 114 . 1 1 15 15 DA H8 H 1 8.312 0.003 10 . . . . . A 15 DA H8 . 34297 1 115 . 1 1 16 16 DG H1' H 1 5.984 0.001 9 . . . . . A 16 DG H1' . 34297 1 116 . 1 1 16 16 DG H2' H 1 2.466 0.002 6 . . . . . A 16 DG H2' . 34297 1 117 . 1 1 16 16 DG H2'' H 1 2.759 0.002 6 . . . . . A 16 DG H2'' . 34297 1 118 . 1 1 16 16 DG H3' H 1 5.05 0.002 3 . . . . . A 16 DG H3' . 34297 1 119 . 1 1 16 16 DG H4' H 1 4.456 0.002 4 . . . . . A 16 DG H4' . 34297 1 120 . 1 1 16 16 DG H8 H 1 8.1 0.001 16 . . . . . A 16 DG H8 . 34297 1 121 . 1 1 17 17 DA H1' H 1 5.973 0.002 6 . . . . . A 17 DA H1' . 34297 1 122 . 1 1 17 17 DA H2 H 1 8.178 0.003 9 . . . . . A 17 DA H2 . 34297 1 123 . 1 1 17 17 DA H2' H 1 2.842 0.001 7 . . . . . A 17 DA H2' . 34297 1 124 . 1 1 17 17 DA H3' H 1 5.096 0.004 2 . . . . . A 17 DA H3' . 34297 1 125 . 1 1 17 17 DA H4' H 1 4.492 0.001 5 . . . . . A 17 DA H4' . 34297 1 126 . 1 1 17 17 DA H5' H 1 4.093 0.002 7 . . . . . A 17 DA H5' . 34297 1 127 . 1 1 17 17 DA H5'' H 1 4.232 0.007 4 . . . . . A 17 DA H5'' . 34297 1 128 . 1 1 17 17 DA H8 H 1 8.322 0.002 21 . . . . . A 17 DA H8 . 34297 1 129 . 1 1 18 18 DG H1 H 1 11.784 0.001 9 . . . . . A 18 DG H1 . 34297 1 130 . 1 1 18 18 DG H1' H 1 6.141 0.002 15 . . . . . A 18 DG H1' . 34297 1 131 . 1 1 18 18 DG H2' H 1 3.597 0.001 9 . . . . . A 18 DG H2' . 34297 1 132 . 1 1 18 18 DG H2'' H 1 3.02 0.001 9 . . . . . A 18 DG H2'' . 34297 1 133 . 1 1 18 18 DG H3' H 1 5.052 0.002 3 . . . . . A 18 DG H3' . 34297 1 134 . 1 1 18 18 DG H4' H 1 4.492 0 1 . . . . . A 18 DG H4' . 34297 1 135 . 1 1 18 18 DG H8 H 1 7.546 0.002 19 . . . . . A 18 DG H8 . 34297 1 136 . 1 1 18 18 DG H21 H 1 8.747 0 1 . . . . . A 18 DG H21 . 34297 1 137 . 1 1 19 19 DG H1 H 1 11.509 0.001 7 . . . . . A 19 DG H1 . 34297 1 138 . 1 1 19 19 DG H1' H 1 5.957 0.003 13 . . . . . A 19 DG H1' . 34297 1 139 . 1 1 19 19 DG H2' H 1 2.775 0.006 3 . . . . . A 19 DG H2' . 34297 1 140 . 1 1 19 19 DG H2'' H 1 2.774 0.006 3 . . . . . A 19 DG H2'' . 34297 1 141 . 1 1 19 19 DG H3' H 1 5.122 0 2 . . . . . A 19 DG H3' . 34297 1 142 . 1 1 19 19 DG H4' H 1 4.499 0.006 9 . . . . . A 19 DG H4' . 34297 1 143 . 1 1 19 19 DG H5' H 1 4.29 0.005 3 . . . . . A 19 DG H5' . 34297 1 144 . 1 1 19 19 DG H5'' H 1 4.356 0.002 3 . . . . . A 19 DG H5'' . 34297 1 145 . 1 1 19 19 DG H8 H 1 8.35 0.002 23 . . . . . A 19 DG H8 . 34297 1 146 . 1 1 19 19 DG H21 H 1 9.8 0.005 2 . . . . . A 19 DG H21 . 34297 1 147 . 1 1 19 19 DG H22 H 1 6.304 0 1 . . . . . A 19 DG H22 . 34297 1 148 . 1 1 20 20 DG H1 H 1 10.88 0.003 5 . . . . . A 20 DG H1 . 34297 1 149 . 1 1 20 20 DG H1' H 1 6.412 0.001 15 . . . . . A 20 DG H1' . 34297 1 150 . 1 1 20 20 DG H2' H 1 2.567 0.003 10 . . . . . A 20 DG H2' . 34297 1 151 . 1 1 20 20 DG H2'' H 1 2.461 0.002 11 . . . . . A 20 DG H2'' . 34297 1 152 . 1 1 20 20 DG H3' H 1 4.712 0.002 13 . . . . . A 20 DG H3' . 34297 1 153 . 1 1 20 20 DG H4' H 1 4.42 0.002 9 . . . . . A 20 DG H4' . 34297 1 154 . 1 1 20 20 DG H5' H 1 4.264 0.001 6 . . . . . A 20 DG H5' . 34297 1 155 . 1 1 20 20 DG H5'' H 1 4.335 0.005 6 . . . . . A 20 DG H5'' . 34297 1 156 . 1 1 20 20 DG H8 H 1 7.705 0.002 26 . . . . . A 20 DG H8 . 34297 1 stop_ save_