################################### # 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 17580 _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' . . . 17580 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 5.753 . . 1 . . . A 1 DT H1' . 17580 1 2 . 1 1 1 1 DT H2' H 1 1.659 . . 1 . . . A 1 DT H2' . 17580 1 3 . 1 1 1 1 DT H2'' H 1 2.079 . . 1 . . . A 1 DT H2'' . 17580 1 4 . 1 1 1 1 DT H3' H 1 4.415 . . 1 . . . A 1 DT H3' . 17580 1 5 . 1 1 1 1 DT H4' H 1 3.848 . . 1 . . . A 1 DT H4' . 17580 1 6 . 1 1 1 1 DT H5' H 1 3.416 . . 1 . . . A 1 DT H5' . 17580 1 7 . 1 1 1 1 DT H6 H 1 7.102 . . 1 . . . A 1 DT H6 . 17580 1 8 . 1 1 1 1 DT H71 H 1 1.527 . . 2 . . . A 1 DT H71 . 17580 1 9 . 1 1 1 1 DT H72 H 1 1.527 . . 2 . . . A 1 DT H71 . 17580 1 10 . 1 1 1 1 DT H73 H 1 1.527 . . 2 . . . A 1 DT H71 . 17580 1 11 . 1 1 2 2 DA H1' H 1 5.788 . . 1 . . . A 2 DA H1' . 17580 1 12 . 1 1 2 2 DA H2 H 1 7.786 . . 1 . . . A 2 DA H2 . 17580 1 13 . 1 1 2 2 DA H2' H 1 2.376 . . 1 . . . A 2 DA H2' . 17580 1 14 . 1 1 2 2 DA H2'' H 1 2.572 . . 1 . . . A 2 DA H2'' . 17580 1 15 . 1 1 2 2 DA H3' H 1 4.800 . . 1 . . . A 2 DA H3' . 17580 1 16 . 1 1 2 2 DA H4' H 1 4.047 . . 1 . . . A 2 DA H4' . 17580 1 17 . 1 1 2 2 DA H5' H 1 3.610 . . 1 . . . A 2 DA H5' . 17580 1 18 . 1 1 2 2 DA H5'' H 1 3.832 . . 1 . . . A 2 DA H5'' . 17580 1 19 . 1 1 2 2 DA H8 H 1 7.918 . . 1 . . . A 2 DA H8 . 17580 1 20 . 1 1 3 3 DG H1 H 1 11.702 . . 1 . . . A 3 DG H1 . 17580 1 21 . 1 1 3 3 DG H1' H 1 6.050 . . 1 . . . A 3 DG H1' . 17580 1 22 . 1 1 3 3 DG H2' H 1 2.761 . . 1 . . . A 3 DG H2' . 17580 1 23 . 1 1 3 3 DG H2'' H 1 2.998 . . 1 . . . A 3 DG H2'' . 17580 1 24 . 1 1 3 3 DG H3' H 1 4.955 . . 1 . . . A 3 DG H3' . 17580 1 25 . 1 1 3 3 DG H4' H 1 4.251 . . 1 . . . A 3 DG H4' . 17580 1 26 . 1 1 3 3 DG H5' H 1 4.026 . . 1 . . . A 3 DG H5' . 17580 1 27 . 1 1 3 3 DG H8 H 1 8.029 . . 1 . . . A 3 DG H8 . 17580 1 28 . 1 1 4 4 DG H1 H 1 11.299 . . 1 . . . A 4 DG H1 . 17580 1 29 . 1 1 4 4 DG H1' H 1 6.126 . . 1 . . . A 4 DG H1' . 17580 1 30 . 1 1 4 4 DG H2' H 1 2.584 . . 1 . . . A 4 DG H2' . 17580 1 31 . 1 1 4 4 DG H2'' H 1 2.866 . . 1 . . . A 4 DG H2'' . 17580 1 32 . 1 1 4 4 DG H3' H 1 4.943 . . 1 . . . A 4 DG H3' . 17580 1 33 . 1 1 4 4 DG H4' H 1 4.495 . . 1 . . . A 4 DG H4' . 17580 1 34 . 1 1 4 4 DG H5' H 1 4.245 . . 2 . . . A 4 DG H5' . 17580 1 35 . 1 1 4 4 DG H8 H 1 7.672 . . 1 . . . A 4 DG H8 . 17580 1 36 . 1 1 5 5 DG H1 H 1 11.154 . . 1 . . . A 5 DG H1 . 17580 1 37 . 1 1 5 5 DG H1' H 1 6.059 . . 1 . . . A 5 DG H1' . 17580 1 38 . 1 1 5 5 DG H2' H 1 2.595 . . 1 . . . A 5 DG H2' . 17580 1 39 . 1 1 5 5 DG H2'' H 1 2.879 . . 1 . . . A 5 DG H2'' . 17580 1 40 . 1 1 5 5 DG H3' H 1 4.948 . . 1 . . . A 5 DG H3' . 17580 1 41 . 1 1 5 5 DG H4' H 1 4.490 . . 1 . . . A 5 DG H4' . 17580 1 42 . 1 1 5 5 DG H5' H 1 4.256 . . 2 . . . A 5 DG H5' . 17580 1 43 . 1 1 5 5 DG H8 H 1 7.684 . . 1 . . . A 5 DG H8 . 17580 1 44 . 1 1 6 6 DA H1' H 1 6.327 . . 1 . . . A 6 DA H1' . 17580 1 45 . 1 1 6 6 DA H2 H 1 8.287 . . 1 . . . A 6 DA H2 . 17580 1 46 . 1 1 6 6 DA H2' H 1 2.580 . . 1 . . . A 6 DA H2' . 17580 1 47 . 1 1 6 6 DA H2'' H 1 2.438 . . 1 . . . A 6 DA H2'' . 17580 1 48 . 1 1 6 6 DA H3' H 1 4.935 . . 1 . . . A 6 DA H3' . 17580 1 49 . 1 1 6 6 DA H4' H 1 4.405 . . 1 . . . A 6 DA H4' . 17580 1 50 . 1 1 6 6 DA H5' H 1 3.644 . . 1 . . . A 6 DA H5' . 17580 1 51 . 1 1 6 6 DA H8 H 1 7.775 . . 1 . . . A 6 DA H8 . 17580 1 52 . 1 1 7 7 DG H1 H 1 9.676 . . 1 . . . A 7 DG H1 . 17580 1 53 . 1 1 7 7 DG H1' H 1 6.120 . . 1 . . . A 7 DG H1' . 17580 1 54 . 1 1 7 7 DG H2' H 1 2.447 . . 1 . . . A 7 DG H2' . 17580 1 55 . 1 1 7 7 DG H2'' H 1 2.891 . . 1 . . . A 7 DG H2'' . 17580 1 56 . 1 1 7 7 DG H3' H 1 5.115 . . 1 . . . A 7 DG H3' . 17580 1 57 . 1 1 7 7 DG H4' H 1 4.441 . . 1 . . . A 7 DG H4' . 17580 1 58 . 1 1 7 7 DG H5' H 1 4.230 . . 1 . . . A 7 DG H5' . 17580 1 59 . 1 1 7 7 DG H5'' H 1 4.329 . . 1 . . . A 7 DG H5'' . 17580 1 60 . 1 1 7 7 DG H8 H 1 7.984 . . 1 . . . A 7 DG H8 . 17580 1 61 . 1 1 8 8 DG H1 H 1 11.542 . . 1 . . . A 8 DG H1 . 17580 1 62 . 1 1 8 8 DG H1' H 1 6.097 . . 1 . . . A 8 DG H1' . 17580 1 63 . 1 1 8 8 DG H2' H 1 2.623 . . 1 . . . A 8 DG H2' . 17580 1 64 . 1 1 8 8 DG H2'' H 1 2.781 . . 1 . . . A 8 DG H2'' . 17580 1 65 . 1 1 8 8 DG H3' H 1 5.003 . . 1 . . . A 8 DG H3' . 17580 1 66 . 1 1 8 8 DG H4' H 1 4.039 . . 1 . . . A 8 DG H4' . 17580 1 67 . 1 1 8 8 DG H5' H 1 3.604 . . 1 . . . A 8 DG H5' . 17580 1 68 . 1 1 8 8 DG H5'' H 1 3.824 . . 1 . . . A 8 DG H5'' . 17580 1 69 . 1 1 8 8 DG H8 H 1 7.914 . . 1 . . . A 8 DG H8 . 17580 1 70 . 1 1 9 9 DG H1 H 1 11.289 . . 1 . . . A 9 DG H1 . 17580 1 71 . 1 1 9 9 DG H1' H 1 6.114 . . 1 . . . A 9 DG H1' . 17580 1 72 . 1 1 9 9 DG H2' H 1 2.620 . . 1 . . . A 9 DG H2' . 17580 1 73 . 1 1 9 9 DG H2'' H 1 2.796 . . 1 . . . A 9 DG H2'' . 17580 1 74 . 1 1 9 9 DG H3' H 1 4.986 . . 1 . . . A 9 DG H3' . 17580 1 75 . 1 1 9 9 DG H4' H 1 4.419 . . 1 . . . A 9 DG H4' . 17580 1 76 . 1 1 9 9 DG H5' H 1 4.197 . . 1 . . . A 9 DG H5' . 17580 1 77 . 1 1 9 9 DG H8 H 1 7.771 . . 1 . . . A 9 DG H8 . 17580 1 78 . 1 1 10 10 DT H1' H 1 6.153 . . 1 . . . A 10 DT H1' . 17580 1 79 . 1 1 10 10 DT H2' H 1 2.130 . . 1 . . . A 10 DT H2' . 17580 1 80 . 1 1 10 10 DT H2'' H 1 2.378 . . 1 . . . A 10 DT H2'' . 17580 1 81 . 1 1 10 10 DT H3' H 1 4.629 . . 1 . . . A 10 DT H3' . 17580 1 82 . 1 1 10 10 DT H4' H 1 3.795 . . 1 . . . A 10 DT H4' . 17580 1 83 . 1 1 10 10 DT H5' H 1 3.643 . . 2 . . . A 10 DT H5' . 17580 1 84 . 1 1 10 10 DT H6 H 1 7.550 . . 1 . . . A 10 DT H6 . 17580 1 85 . 1 1 10 10 DT H71 H 1 1.849 . . 2 . . . A 10 DT H72 . 17580 1 86 . 1 1 10 10 DT H72 H 1 1.849 . . 2 . . . A 10 DT H72 . 17580 1 87 . 1 1 10 10 DT H73 H 1 1.849 . . 2 . . . A 10 DT H72 . 17580 1 88 . 1 1 11 11 DA H1' H 1 6.604 . . 1 . . . A 11 DA H1' . 17580 1 89 . 1 1 11 11 DA H2 H 1 8.237 . . 1 . . . A 11 DA H2 . 17580 1 90 . 1 1 11 11 DA H2' H 1 2.849 . . 1 . . . A 11 DA H2' . 17580 1 91 . 1 1 11 11 DA H2'' H 1 3.018 . . 1 . . . A 11 DA H2'' . 17580 1 92 . 1 1 11 11 DA H3' H 1 5.156 . . 1 . . . A 11 DA H3' . 17580 1 93 . 1 1 11 11 DA H4' H 1 4.636 . . 1 . . . A 11 DA H4' . 17580 1 94 . 1 1 11 11 DA H5' H 1 4.238 . . 2 . . . A 11 DA H5' . 17580 1 95 . 1 1 11 11 DA H8 H 1 8.452 . . 1 . . . A 11 DA H8 . 17580 1 96 . 1 1 12 12 DG H1 H 1 11.990 . . 1 . . . A 12 DG H1 . 17580 1 97 . 1 1 12 12 DG H1' H 1 6.123 . . 1 . . . A 12 DG H1' . 17580 1 98 . 1 1 12 12 DG H2' H 1 2.607 . . 1 . . . A 12 DG H2' . 17580 1 99 . 1 1 12 12 DG H2'' H 1 2.929 . . 1 . . . A 12 DG H2'' . 17580 1 100 . 1 1 12 12 DG H3' H 1 4.972 . . 1 . . . A 12 DG H3' . 17580 1 101 . 1 1 12 12 DG H4' H 1 4.401 . . 1 . . . A 12 DG H4' . 17580 1 102 . 1 1 12 12 DG H5' H 1 4.080 . . 1 . . . A 12 DG H5' . 17580 1 103 . 1 1 12 12 DG H5'' H 1 4.195 . . 1 . . . A 12 DG H5'' . 17580 1 104 . 1 1 12 12 DG H8 H 1 8.092 . . 1 . . . A 12 DG H8 . 17580 1 105 . 1 1 13 13 DG H1 H 1 11.271 . . 1 . . . A 13 DG H1 . 17580 1 106 . 1 1 13 13 DG H1' H 1 6.169 . . 1 . . . A 13 DG H1' . 17580 1 107 . 1 1 13 13 DG H2' H 1 2.619 . . 1 . . . A 13 DG H2' . 17580 1 108 . 1 1 13 13 DG H2'' H 1 2.896 . . 1 . . . A 13 DG H2'' . 17580 1 109 . 1 1 13 13 DG H3' H 1 4.963 . . 1 . . . A 13 DG H3' . 17580 1 110 . 1 1 13 13 DG H4' H 1 4.485 . . 1 . . . A 13 DG H4' . 17580 1 111 . 1 1 13 13 DG H5'' H 1 4.341 . . 2 . . . A 13 DG H5'' . 17580 1 112 . 1 1 13 13 DG H8 H 1 7.773 . . 1 . . . A 13 DG H8 . 17580 1 113 . 1 1 14 14 DG H1 H 1 10.977 . . 1 . . . A 14 DG H1 . 17580 1 114 . 1 1 14 14 DG H1' H 1 6.383 . . 1 . . . A 14 DG H1' . 17580 1 115 . 1 1 14 14 DG H2' H 1 2.508 . . 1 . . . A 14 DG H2' . 17580 1 116 . 1 1 14 14 DG H2'' H 1 2.603 . . 1 . . . A 14 DG H2'' . 17580 1 117 . 1 1 14 14 DG H3' H 1 5.046 . . 1 . . . A 14 DG H3' . 17580 1 118 . 1 1 14 14 DG H4' H 1 4.333 . . 1 . . . A 14 DG H4' . 17580 1 119 . 1 1 14 14 DG H5' H 1 4.242 . . 2 . . . A 14 DG H5' . 17580 1 120 . 1 1 14 14 DG H8 H 1 7.732 . . 1 . . . A 14 DG H8 . 17580 1 121 . 1 1 15 15 DA H1' H 1 6.373 . . 1 . . . A 15 DA H1' . 17580 1 122 . 1 1 15 15 DA H2' H 1 2.494 . . 1 . . . A 15 DA H2' . 17580 1 123 . 1 1 15 15 DA H2'' H 1 2.610 . . 1 . . . A 15 DA H2'' . 17580 1 124 . 1 1 15 15 DA H3' H 1 5.042 . . 1 . . . A 15 DA H3' . 17580 1 125 . 1 1 15 15 DA H4' H 1 4.585 . . 1 . . . A 15 DA H4' . 17580 1 126 . 1 1 15 15 DA H5' H 1 4.248 . . 2 . . . A 15 DA H5' . 17580 1 127 . 1 1 15 15 DA H8 H 1 7.689 . . 1 . . . A 15 DA H8 . 17580 1 128 . 1 1 16 16 DG H1 H 1 11.235 . . 1 . . . A 16 DG H1 . 17580 1 129 . 1 1 16 16 DG H1' H 1 6.019 . . 1 . . . A 16 DG H1' . 17580 1 130 . 1 1 16 16 DG H2' H 1 2.347 . . 1 . . . A 16 DG H2' . 17580 1 131 . 1 1 16 16 DG H2'' H 1 2.775 . . 1 . . . A 16 DG H2'' . 17580 1 132 . 1 1 16 16 DG H3' H 1 5.102 . . 1 . . . A 16 DG H3' . 17580 1 133 . 1 1 16 16 DG H4' H 1 4.424 . . 1 . . . A 16 DG H4' . 17580 1 134 . 1 1 16 16 DG H5' H 1 4.223 . . 1 . . . A 16 DG H5' . 17580 1 135 . 1 1 16 16 DG H5'' H 1 4.315 . . 1 . . . A 16 DG H5'' . 17580 1 136 . 1 1 16 16 DG H8 H 1 7.936 . . 1 . . . A 16 DG H8 . 17580 1 137 . 1 1 17 17 DG H1 H 1 11.361 . . 1 . . . A 17 DG H1 . 17580 1 138 . 1 1 17 17 DG H1' H 1 5.979 . . 1 . . . A 17 DG H1' . 17580 1 139 . 1 1 17 17 DG H2' H 1 2.653 . . 2 . . . A 17 DG H2' . 17580 1 140 . 1 1 17 17 DG H3' H 1 5.012 . . 1 . . . A 17 DG H3' . 17580 1 141 . 1 1 17 17 DG H4' H 1 4.465 . . 1 . . . A 17 DG H4' . 17580 1 142 . 1 1 17 17 DG H5' H 1 4.200 . . 2 . . . A 17 DG H5' . 17580 1 143 . 1 1 17 17 DG H8 H 1 7.904 . . 1 . . . A 17 DG H8 . 17580 1 144 . 1 1 18 18 DG H1 H 1 11.174 . . 1 . . . A 18 DG H1 . 17580 1 145 . 1 1 18 18 DG H1' H 1 6.156 . . 1 . . . A 18 DG H1' . 17580 1 146 . 1 1 18 18 DG H2' H 1 2.528 . . 1 . . . A 18 DG H2' . 17580 1 147 . 1 1 18 18 DG H2'' H 1 2.710 . . 1 . . . A 18 DG H2'' . 17580 1 148 . 1 1 18 18 DG H3' H 1 4.828 . . 1 . . . A 18 DG H3' . 17580 1 149 . 1 1 18 18 DG H4' H 1 4.452 . . 1 . . . A 18 DG H4' . 17580 1 150 . 1 1 18 18 DG H5' H 1 4.174 . . 2 . . . A 18 DG H5' . 17580 1 151 . 1 1 18 18 DG H8 H 1 7.617 . . 1 . . . A 18 DG H8 . 17580 1 152 . 1 1 19 19 DT H1' H 1 5.850 . . 1 . . . A 19 DT H1' . 17580 1 153 . 1 1 19 19 DT H2' H 1 2.007 . . 2 . . . A 19 DT H2' . 17580 1 154 . 1 1 19 19 DT H3' H 1 4.361 . . 1 . . . A 19 DT H3' . 17580 1 155 . 1 1 19 19 DT H4' H 1 4.163 . . 1 . . . A 19 DT H4' . 17580 1 156 . 1 1 19 19 DT H5' H 1 3.996 . . 1 . . . A 19 DT H5' . 17580 1 157 . 1 1 19 19 DT H5'' H 1 3.897 . . 1 . . . A 19 DT H5'' . 17580 1 158 . 1 1 19 19 DT H6 H 1 7.077 . . 1 . . . A 19 DT H6 . 17580 1 159 . 1 1 19 19 DT H71 H 1 1.427 . . 2 . . . A 19 DT H72 . 17580 1 160 . 1 1 19 19 DT H72 H 1 1.427 . . 2 . . . A 19 DT H72 . 17580 1 161 . 1 1 19 19 DT H73 H 1 1.427 . . 2 . . . A 19 DT H72 . 17580 1 stop_ save_