################################### # 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 17562 _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' . . . 17562 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 DG H1' H 1 5.912 . . . . . . . 1 DG H1' . 17562 1 2 . 1 1 1 1 DG H2' H 1 2.560 . . . . . . . 1 DG H2' . 17562 1 3 . 1 1 1 1 DG H2'' H 1 2.677 . . 2 . . . . 1 DG H2'' . 17562 1 4 . 1 1 1 1 DG H3' H 1 4.736 . . . . . . . 1 DG H3' . 17562 1 5 . 1 1 1 1 DG H5' H 1 3.628 . . . . . . . 1 DG H5' . 17562 1 6 . 1 1 1 1 DG H8 H 1 7.885 . . 1 . . . . 1 DG H8 . 17562 1 7 . 1 1 2 2 DC H1' H 1 5.954 . . . . . . . 2 DC H1' . 17562 1 8 . 1 1 2 2 DC H2' H 1 2.016 . . . . . . . 2 DC H2' . 17562 1 9 . 1 1 2 2 DC H2'' H 1 2.409 . . 2 . . . . 2 DC H2'' . 17562 1 10 . 1 1 2 2 DC H3' H 1 4.717 . . . . . . . 2 DC H3' . 17562 1 11 . 1 1 2 2 DC H5 H 1 5.286 . . 1 . . . . 2 DC H5 . 17562 1 12 . 1 1 2 2 DC H6 H 1 7.433 . . 1 . . . . 2 DC H6 . 17562 1 13 . 1 1 3 3 DT H1' H 1 5.429 . . . . . . . 3 DT H1' . 17562 1 14 . 1 1 3 3 DT H2' H 1 2.007 . . . . . . . 3 DT H2' . 17562 1 15 . 1 1 3 3 DT H2'' H 1 2.282 . . 2 . . . . 3 DT H2'' . 17562 1 16 . 1 1 3 3 DT H3' H 1 4.752 . . . . . . . 3 DT H3' . 17562 1 17 . 1 1 3 3 DT H6 H 1 7.302 . . 1 . . . . 3 DT H6 . 17562 1 18 . 1 1 3 3 DT H71 H 1 1.566 . . 1 . . . . 3 DT H7 . 17562 1 19 . 1 1 3 3 DT H72 H 1 1.566 . . 1 . . . . 3 DT H7 . 17562 1 20 . 1 1 3 3 DT H73 H 1 1.566 . . 1 . . . . 3 DT H7 . 17562 1 21 . 1 1 4 4 DA H1' H 1 5.874 . . . . . . . 4 DA H1' . 17562 1 22 . 1 1 4 4 DA H2' H 1 2.631 . . . . . . . 4 DA H2' . 17562 1 23 . 1 1 4 4 DA H2'' H 1 2.735 . . 2 . . . . 4 DA H2'' . 17562 1 24 . 1 1 4 4 DA H3' H 1 4.915 . . . . . . . 4 DA H3' . 17562 1 25 . 1 1 4 4 DA H8 H 1 8.111 . . 1 . . . . 4 DA H8 . 17562 1 26 . 1 1 5 5 DG H1' H 1 5.489 . . . . . . . 5 DG H1' . 17562 1 27 . 1 1 5 5 DG H2' H 1 2.346 . . . . . . . 5 DG H2' . 17562 1 28 . 1 1 5 5 DG H3' H 1 4.802 . . . . . . . 5 DG H3' . 17562 1 29 . 1 1 5 5 DG H8 H 1 7.577 . . 1 . . . . 5 DG H8 . 17562 1 30 . 1 1 6 6 DC H1' H 1 5.203 . . . . . . . 6 DC H1' . 17562 1 31 . 1 1 6 6 DC H2' H 1 1.426 . . . . . . . 6 DC H2' . 17562 1 32 . 1 1 6 6 DC H2'' H 1 1.534 . . 2 . . . . 6 DC H2'' . 17562 1 33 . 1 1 6 6 DC H3' H 1 4.530 . . . . . . . 6 DC H3' . 17562 1 34 . 1 1 6 6 DC H5 H 1 5.150 . . 1 . . . . 6 DC H5 . 17562 1 35 . 1 1 6 6 DC H6 H 1 7.097 . . 1 . . . . 6 DC H6 . 17562 1 36 . 1 1 7 7 DG H1' H 1 5.104 . . . . . . . 7 DG H1' . 17562 1 37 . 1 1 7 7 DG H2' H 1 2.623 . . . . . . . 7 DG H2' . 17562 1 38 . 1 1 7 7 DG H2'' H 1 2.690 . . 2 . . . . 7 DG H2'' . 17562 1 39 . 1 1 7 7 DG H3' H 1 4.828 . . . . . . . 7 DG H3' . 17562 1 40 . 1 1 7 7 DG H4' H 1 4.129 . . . . . . . 7 DG H4' . 17562 1 41 . 1 1 7 7 DG H8 H 1 7.690 . . 1 . . . . 7 DG H8 . 17562 1 42 . 1 1 8 8 DA H1' H 1 6.024 . . . . . . . 8 DA H1' . 17562 1 43 . 1 1 8 8 DA H2 H 1 7.513 . . 1 . . . . 8 DA H2 . 17562 1 44 . 1 1 8 8 DA H2' H 1 2.671 . . . . . . . 8 DA H2' . 17562 1 45 . 1 1 8 8 DA H2'' H 1 2.838 . . 2 . . . . 8 DA H2'' . 17562 1 46 . 1 1 8 8 DA H3' H 1 4.926 . . . . . . . 8 DA H3' . 17562 1 47 . 1 1 8 8 DA H4' H 1 4.269 . . . . . . . 8 DA H4' . 17562 1 48 . 1 1 8 8 DA H8 H 1 8.054 . . 1 . . . . 8 DA H8 . 17562 1 49 . 1 1 9 9 DG H1' H 1 5.636 . . . . . . . 9 DG H1' . 17562 1 50 . 1 1 9 9 DG H2' H 1 2.342 . . . . . . . 9 DG H2' . 17562 1 51 . 1 1 9 9 DG H2'' H 1 2.557 . . 2 . . . . 9 DG H2'' . 17562 1 52 . 1 1 9 9 DG H3' H 1 4.757 . . . . . . . 9 DG H3' . 17562 1 53 . 1 1 9 9 DG H4' H 1 4.211 . . . . . . . 9 DG H4' . 17562 1 54 . 1 1 9 9 DG H8 H 1 7.421 . . 1 . . . . 9 DG H8 . 17562 1 55 . 1 1 10 10 DT H1' H 1 5.875 . . . . . . . 10 DT H1' . 17562 1 56 . 1 1 10 10 DT H2' H 1 1.991 . . . . . . . 10 DT H2' . 17562 1 57 . 1 1 10 10 DT H2'' H 1 2.377 . . 2 . . . . 10 DT H2'' . 17562 1 58 . 1 1 10 10 DT H3' H 1 4.698 . . . . . . . 10 DT H3' . 17562 1 59 . 1 1 10 10 DT H6 H 1 7.062 . . 1 . . . . 10 DT H6 . 17562 1 60 . 1 1 10 10 DT H71 H 1 1.135 . . 1 . . . . 10 DT H7 . 17562 1 61 . 1 1 10 10 DT H72 H 1 1.135 . . 1 . . . . 10 DT H7 . 17562 1 62 . 1 1 10 10 DT H73 H 1 1.135 . . 1 . . . . 10 DT H7 . 17562 1 63 . 1 1 11 11 DC H1' H 1 5.963 . . . . . . . 11 DC H1' . 17562 1 64 . 1 1 11 11 DC H2' H 1 2.099 . . . . . . . 11 DC H2' . 17562 1 65 . 1 1 11 11 DC H2'' H 1 2.379 . . 2 . . . . 11 DC H2'' . 17562 1 66 . 1 1 11 11 DC H3' H 1 4.708 . . . . . . . 11 DC H3' . 17562 1 67 . 1 1 11 11 DC H5 H 1 5.582 . . 1 . . . . 11 DC H5 . 17562 1 68 . 1 1 11 11 DC H6 H 1 7.481 . . 1 . . . . 11 DC H6 . 17562 1 69 . 1 1 12 12 DC H1' H 1 6.144 . . . . . . . 12 DC H1' . 17562 1 70 . 1 1 12 12 DC H2' H 1 2.152 . . . . . . . 12 DC H2' . 17562 1 71 . 1 1 12 12 DC H3' H 1 4.446 . . . . . . . 12 DC H3' . 17562 1 72 . 1 1 12 12 DC H5 H 1 5.715 . . 1 . . . . 12 DC H5 . 17562 1 73 . 1 1 12 12 DC H6 H 1 7.581 . . 1 . . . . 12 DC H6 . 17562 1 74 . 2 2 1 1 DG H1' H 1 5.527 . . . . . . B 13 DG H1' . 17562 1 75 . 2 2 1 1 DG H2' H 1 2.353 . . . . . . B 13 DG H2' . 17562 1 76 . 2 2 1 1 DG H2'' H 1 2.541 . . 2 . . . B 13 DG H2'' . 17562 1 77 . 2 2 1 1 DG H3' H 1 4.698 . . . . . . B 13 DG H3' . 17562 1 78 . 2 2 1 1 DG H5' H 1 3.534 . . . . . . B 13 DG H5' . 17562 1 79 . 2 2 1 1 DG H8 H 1 7.726 . . 1 . . . B 13 DG H8 . 17562 1 80 . 2 2 2 2 DG H1' H 1 5.461 . . . . . . B 14 DG H1' . 17562 1 81 . 2 2 2 2 DG H2' H 1 2.575 . . . . . . B 14 DG H2' . 17562 1 82 . 2 2 2 2 DG H2'' H 1 2.664 . . 2 . . . B 14 DG H2'' . 17562 1 83 . 2 2 2 2 DG H3' H 1 4.903 . . . . . . B 14 DG H3' . 17562 1 84 . 2 2 2 2 DG H8 H 1 7.740 . . 1 . . . B 14 DG H8 . 17562 1 85 . 2 2 3 3 DA H1' H 1 6.147 . . . . . . B 15 DA H1' . 17562 1 86 . 2 2 3 3 DA H2 H 1 7.800 . . 1 . . . B 15 DA H2 . 17562 1 87 . 2 2 3 3 DA H2' H 1 2.606 . . . . . . B 15 DA H2' . 17562 1 88 . 2 2 3 3 DA H2'' H 1 2.792 . . 2 . . . B 15 DA H2'' . 17562 1 89 . 2 2 3 3 DA H3' H 1 4.941 . . . . . . B 15 DA H3' . 17562 1 90 . 2 2 3 3 DA H8 H 1 8.108 . . 1 . . . B 15 DA H8 . 17562 1 91 . 2 2 4 4 DC H1' H 1 5.705 . . . . . . B 16 DC H1' . 17562 1 92 . 2 2 4 4 DC H2' H 1 1.809 . . . . . . B 16 DC H2' . 17562 1 93 . 2 2 4 4 DC H2'' H 1 2.310 . . 2 . . . B 16 DC H2'' . 17562 1 94 . 2 2 4 4 DC H3' H 1 4.566 . . . . . . B 16 DC H3' . 17562 1 95 . 2 2 4 4 DC H5 H 1 5.130 . . 1 . . . B 16 DC H5 . 17562 1 96 . 2 2 4 4 DC H6 H 1 7.190 . . 1 . . . B 16 DC H6 . 17562 1 97 . 2 2 5 5 DT H1' H 1 5.866 . . . . . . B 17 DT H1' . 17562 1 98 . 2 2 5 5 DT H2' H 1 1.926 . . . . . . B 17 DT H2' . 17562 1 99 . 2 2 5 5 DT H2'' H 1 2.104 . . 2 . . . B 17 DT H2'' . 17562 1 100 . 2 2 5 5 DT H3' H 1 4.693 . . . . . . B 17 DT H3' . 17562 1 101 . 2 2 5 5 DT H6 H 1 7.210 . . 1 . . . B 17 DT H6 . 17562 1 102 . 2 2 5 5 DT H71 H 1 1.377 . . 1 . . . . 17 DT H7 . 17562 1 103 . 2 2 5 5 DT H72 H 1 1.377 . . 1 . . . . 17 DT H7 . 17562 1 104 . 2 2 5 5 DT H73 H 1 1.377 . . 1 . . . . 17 DT H7 . 17562 1 105 . 2 2 6 6 DC H1' H 1 4.850 . . . . . . B 18 DC H1' . 17562 1 106 . 2 2 6 6 DC H2' H 1 1.968 . . . . . . B 18 DC H2' . 17562 1 107 . 2 2 6 6 DC H2'' H 1 2.057 . . 2 . . . B 18 DC H2'' . 17562 1 108 . 2 2 6 6 DC H5 H 1 5.422 . . 1 . . . B 18 DC H5 . 17562 1 109 . 2 2 6 6 DC H6 H 1 7.329 . . 1 . . . B 18 DC H6 . 17562 1 110 . 2 2 7 7 DG H1' H 1 6.011 . . . . . . B 19 DG H1' . 17562 1 111 . 2 2 7 7 DG H2' H 1 2.703 . . . . . . B 19 DG H2' . 17562 1 112 . 2 2 7 7 DG H2'' H 1 2.741 . . 2 . . . B 19 DG H2'' . 17562 1 113 . 2 2 7 7 DG H3' H 1 4.905 . . . . . . B 19 DG H3' . 17562 1 114 . 2 2 7 7 DG H4' H 1 4.227 . . . . . . B 19 DG H4' . 17562 1 115 . 2 2 7 7 DG H8 H 1 7.864 . . 1 . . . B 19 DG H8 . 17562 1 116 . 2 2 8 8 DC H1' H 1 5.949 . . . . . . B 20 DC H1' . 17562 1 117 . 2 2 8 8 DC H2' H 1 2.029 . . . . . . B 20 DC H2' . 17562 1 118 . 2 2 8 8 DC H2'' H 1 2.359 . . 2 . . . B 20 DC H2'' . 17562 1 119 . 2 2 8 8 DC H3' H 1 4.745 . . . . . . B 20 DC H3' . 17562 1 120 . 2 2 8 8 DC H4' H 1 4.107 . . . . . . B 20 DC H4' . 17562 1 121 . 2 2 8 8 DC H5 H 1 5.400 . . 1 . . . B 20 DC H5 . 17562 1 122 . 2 2 8 8 DC H5' H 1 4.016 . . . . . . B 20 DC H5' . 17562 1 123 . 2 2 8 8 DC H6 H 1 7.452 . . 1 . . . B 20 DC H6 . 17562 1 124 . 2 2 9 9 DT H1' H 1 5.365 . . . . . . B 21 DT H1' . 17562 1 125 . 2 2 9 9 DT H2' H 1 1.937 . . . . . . B 21 DT H2' . 17562 1 126 . 2 2 9 9 DT H2'' H 1 2.222 . . 2 . . . B 21 DT H2'' . 17562 1 127 . 2 2 9 9 DT H3' H 1 4.709 . . . . . . B 21 DT H3' . 17562 1 128 . 2 2 9 9 DT H6 H 1 7.209 . . 1 . . . B 21 DT H6 . 17562 1 129 . 2 2 9 9 DT H71 H 1 1.566 . . 1 . . . . 21 DT H7 . 17562 1 130 . 2 2 9 9 DT H72 H 1 1.566 . . 1 . . . . 21 DT H7 . 17562 1 131 . 2 2 9 9 DT H73 H 1 1.566 . . 1 . . . . 21 DT H7 . 17562 1 132 . 2 2 10 10 DA H1' H 1 5.898 . . . . . . B 22 DA H1' . 17562 1 133 . 2 2 10 10 DA H2' H 1 2.615 . . . . . . B 22 DA H2' . 17562 1 134 . 2 2 10 10 DA H2'' H 1 2.737 . . 2 . . . B 22 DA H2'' . 17562 1 135 . 2 2 10 10 DA H3' H 1 4.904 . . . . . . B 22 DA H3' . 17562 1 136 . 2 2 10 10 DA H8 H 1 8.109 . . 1 . . . B 22 DA H8 . 17562 1 137 . 2 2 11 11 DG H1' H 1 5.696 . . . . . . B 23 DG H1' . 17562 1 138 . 2 2 11 11 DG H2' H 1 2.348 . . . . . . B 23 DG H2' . 17562 1 139 . 2 2 11 11 DG H2'' H 1 2.517 . . 2 . . . B 23 DG H2'' . 17562 1 140 . 2 2 11 11 DG H3' H 1 4.811 . . . . . . B 23 DG H3' . 17562 1 141 . 2 2 11 11 DG H8 H 1 7.564 . . 1 . . . B 23 DG H8 . 17562 1 142 . 2 2 12 12 DC H1' H 1 6.024 . . . . . . B 24 DC H1' . 17562 1 143 . 2 2 12 12 DC H2' H 1 1.992 . . . . . . B 24 DC H2' . 17562 1 144 . 2 2 12 12 DC H2'' H 1 2.064 . . 2 . . . B 24 DC H2'' . 17562 1 145 . 2 2 12 12 DC H3' H 1 4.341 . . . . . . B 24 DC H3' . 17562 1 146 . 2 2 12 12 DC H5 H 1 5.283 . . 1 . . . B 24 DC H5 . 17562 1 147 . 2 2 12 12 DC H6 H 1 7.307 . . 1 . . . B 24 DC H6 . 17562 1 148 . 3 3 1 1 HNE H1 H 1 5.739 . . . . . . . 25 HNE H1 . 17562 1 149 . 3 3 1 1 HNE H3 H 1 3.474 . . . . . . . 25 HNE H3 . 17562 1 150 . 3 3 1 1 HNE H4 H 1 3.613 . . . . . . . 25 HNE H4 . 17562 1 stop_ save_