################################### # 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 18762 _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_referencing _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' . . . 18762 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 DC H1' H 1 5.932 . . . . . . A 1 DC H1' . 18762 1 2 . 1 1 1 1 DC H2' H 1 2.072 . . . . . . A 1 DC H2' . 18762 1 3 . 1 1 1 1 DC H2'' H 1 2.491 . . . . . . A 1 DC H2'' . 18762 1 4 . 1 1 1 1 DC H3' H 1 4.635 . . . . . . A 1 DC H3' . 18762 1 5 . 1 1 1 1 DC H4' H 1 4.093 . . . . . . A 1 DC H4' . 18762 1 6 . 1 1 1 1 DC H5 H 1 5.908 . . . . . . A 1 DC H5 . 18762 1 7 . 1 1 1 1 DC H5' H 1 3.738 . . . . . . A 1 DC H5' . 18762 1 8 . 1 1 1 1 DC H6 H 1 7.730 . . . . . . A 1 DC H6 . 18762 1 9 . 1 1 2 2 DC H1' H 1 5.390 . . . . . . A 2 DC H1' . 18762 1 10 . 1 1 2 2 DC H2' H 1 2.179 . . . . . . A 2 DC H2' . 18762 1 11 . 1 1 2 2 DC H2'' H 1 2.420 . . . . . . A 2 DC H2'' . 18762 1 12 . 1 1 2 2 DC H4' H 1 4.113 . . . . . . A 2 DC H4' . 18762 1 13 . 1 1 2 2 DC H5 H 1 5.673 . . . . . . A 2 DC H5 . 18762 1 14 . 1 1 2 2 DC H6 H 1 7.594 . . . . . . A 2 DC H6 . 18762 1 15 . 1 1 3 3 DA H1' H 1 6.292 . . . . . . A 3 DA H1' . 18762 1 16 . 1 1 3 3 DA H2 H 1 7.736 . . . . . . A 3 DA H2 . 18762 1 17 . 1 1 3 3 DA H2' H 1 2.734 . . . . . . A 3 DA H2' . 18762 1 18 . 1 1 3 3 DA H2'' H 1 2.940 . . . . . . A 3 DA H2'' . 18762 1 19 . 1 1 3 3 DA H3' H 1 5.026 . . . . . . A 3 DA H3' . 18762 1 20 . 1 1 3 3 DA H4' H 1 4.443 . . . . . . A 3 DA H4' . 18762 1 21 . 1 1 3 3 DA H5' H 1 4.147 . . . . . . A 3 DA H5' . 18762 1 22 . 1 1 3 3 DA H5'' H 1 4.077 . . . . . . A 3 DA H5'' . 18762 1 23 . 1 1 3 3 DA H8 H 1 8.354 . . . . . . A 3 DA H8 . 18762 1 24 . 1 1 4 4 DT H1' H 1 5.843 . . . . . . A 4 DT H1' . 18762 1 25 . 1 1 4 4 DT H2' H 1 1.962 . . . . . . A 4 DT H2' . 18762 1 26 . 1 1 4 4 DT H2'' H 1 2.404 . . . . . . A 4 DT H2'' . 18762 1 27 . 1 1 4 4 DT H6 H 1 7.102 . . . . . . A 4 DT H6 . 18762 1 28 . 1 1 4 4 DT H71 H 1 1.302 . . . . . . A 4 DT H7 . 18762 1 29 . 1 1 4 4 DT H72 H 1 1.302 . . . . . . A 4 DT H7 . 18762 1 30 . 1 1 4 4 DT H73 H 1 1.302 . . . . . . A 4 DT H7 . 18762 1 31 . 1 1 5 5 DC H1' H 1 5.630 . . . . . . A 5 DC H1' . 18762 1 32 . 1 1 5 5 DC H2' H 1 1.567 . . . . . . A 5 DC H2' . 18762 1 33 . 1 1 5 5 DC H2'' H 1 2.205 . . . . . . A 5 DC H2'' . 18762 1 34 . 1 1 5 5 DC H5 H 1 5.425 . . . . . . A 5 DC H5 . 18762 1 35 . 1 1 5 5 DC H6 H 1 7.213 . . . . . . A 5 DC H6 . 18762 1 36 . 1 1 6 6 DG H1' H 1 6.095 . . . . . . A 6 DG H1' . 18762 1 37 . 1 1 6 6 DG H2'' H 1 2.825 . . . . . . A 6 DG H2'' . 18762 1 38 . 1 1 6 6 DG H8 H 1 8.038 . . . . . . A 6 DG H8 . 18762 1 39 . 1 1 7 7 DC H1' H 1 5.723 . . . . . . A 7 DC H1' . 18762 1 40 . 1 1 7 7 DC H2' H 1 2.112 . . . . . . A 7 DC H2' . 18762 1 41 . 1 1 7 7 DC H2'' H 1 2.352 . . . . . . A 7 DC H2'' . 18762 1 42 . 1 1 7 7 DC H3' H 1 4.694 . . . . . . A 7 DC H3' . 18762 1 43 . 1 1 7 7 DC H4' H 1 4.292 . . . . . . A 7 DC H4' . 18762 1 44 . 1 1 7 7 DC H6 H 1 7.553 . . . . . . A 7 DC H6 . 18762 1 45 . 1 1 8 8 DT H1' H 1 5.482 . . . . . . A 8 DT H1' . 18762 1 46 . 1 1 8 8 DT H2' H 1 2.065 . . . . . . A 8 DT H2' . 18762 1 47 . 1 1 8 8 DT H2'' H 1 2.399 . . . . . . A 8 DT H2'' . 18762 1 48 . 1 1 8 8 DT H6 H 1 7.297 . . . . . . A 8 DT H6 . 18762 1 49 . 1 1 8 8 DT H71 H 1 1.492 . . . . . . A 8 DT H7 . 18762 1 50 . 1 1 8 8 DT H72 H 1 1.492 . . . . . . A 8 DT H7 . 18762 1 51 . 1 1 8 8 DT H73 H 1 1.492 . . . . . . A 8 DT H7 . 18762 1 52 . 1 1 9 9 DA H1' H 1 6.181 . . . . . . A 9 DA H1' . 18762 1 53 . 1 1 9 9 DA H2 H 1 7.423 . . . . . . A 9 DA H2 . 18762 1 54 . 1 1 9 9 DA H2' H 1 2.699 . . . . . . A 9 DA H2' . 18762 1 55 . 1 1 9 9 DA H2'' H 1 2.847 . . . . . . A 9 DA H2'' . 18762 1 56 . 1 1 9 9 DA H3' H 1 5.025 . . . . . . A 9 DA H3' . 18762 1 57 . 1 1 9 9 DA H4' H 1 4.409 . . . . . . A 9 DA H4' . 18762 1 58 . 1 1 9 9 DA H5' H 1 4.142 . . . . . . A 9 DA H5' . 18762 1 59 . 1 1 9 9 DA H5'' H 1 4.057 . . . . . . A 9 DA H5'' . 18762 1 60 . 1 1 9 9 DA H8 H 1 8.259 . . . . . . A 9 DA H8 . 18762 1 61 . 1 1 10 10 DC H1' H 1 5.881 . . . . . . A 10 DC H1' . 18762 1 62 . 1 1 10 10 DC H2' H 1 2.023 . . . . . . A 10 DC H2' . 18762 1 63 . 1 1 10 10 DC H2'' H 1 2.376 . . . . . . A 10 DC H2'' . 18762 1 64 . 1 1 10 10 DC H3' H 1 4.739 . . . . . . A 10 DC H3' . 18762 1 65 . 1 1 10 10 DC H4' H 1 4.137 . . . . . . A 10 DC H4' . 18762 1 66 . 1 1 10 10 DC H5 H 1 5.330 . . . . . . A 10 DC H5 . 18762 1 67 . 1 1 10 10 DC H6 H 1 7.314 . . . . . . A 10 DC H6 . 18762 1 68 . 1 1 11 11 DC H1' H 1 6.160 . . . . . . A 11 DC H1' . 18762 1 69 . 1 1 11 11 DC H2'' H 1 2.215 . . . . . . A 11 DC H2'' . 18762 1 70 . 1 1 11 11 DC H3' H 1 4.510 . . . . . . A 11 DC H3' . 18762 1 71 . 1 1 11 11 DC H4' H 1 3.988 . . . . . . A 11 DC H4' . 18762 1 72 . 1 1 11 11 DC H5 H 1 5.636 . . . . . . A 11 DC H5 . 18762 1 73 . 1 1 11 11 DC H6 H 1 7.565 . . . . . . A 11 DC H6 . 18762 1 74 . 2 2 1 1 DG H1' H 1 5.666 . . . . . . B 12 DG H1' . 18762 1 75 . 2 2 1 1 DG H2' H 1 2.568 . . . . . . B 12 DG H2' . 18762 1 76 . 2 2 1 1 DG H2'' H 1 2.679 . . . . . . B 12 DG H2'' . 18762 1 77 . 2 2 1 1 DG H3' H 1 4.788 . . . . . . B 12 DG H3' . 18762 1 78 . 2 2 1 1 DG H4' H 1 4.159 . . . . . . B 12 DG H4' . 18762 1 79 . 2 2 1 1 DG H5' H 1 3.664 . . . . . . B 12 DG H5' . 18762 1 80 . 2 2 1 1 DG H8 H 1 7.858 . . . . . . B 12 DG H8 . 18762 1 81 . 2 2 2 2 DG H1' H 1 5.971 . . . . . . B 13 DG H1' . 18762 1 82 . 2 2 2 2 DG H2' H 1 2.601 . . . . . . B 13 DG H2' . 18762 1 83 . 2 2 2 2 DG H2'' H 1 2.749 . . . . . . B 13 DG H2'' . 18762 1 84 . 2 2 2 2 DG H3' H 1 4.949 . . . . . . B 13 DG H3' . 18762 1 85 . 2 2 2 2 DG H4' H 1 4.368 . . . . . . B 13 DG H4' . 18762 1 86 . 2 2 2 2 DG H8 H 1 7.798 . . . . . . B 13 DG H8 . 18762 1 87 . 2 2 3 3 DT H1' H 1 5.543 . . . . . . B 14 DT H1' . 18762 1 88 . 2 2 3 3 DT H2' H 1 2.019 . . . . . . B 14 DT H2' . 18762 1 89 . 2 2 3 3 DT H2'' H 1 2.303 . . . . . . B 14 DT H2'' . 18762 1 90 . 2 2 3 3 DT H6 H 1 7.205 . . . . . . B 14 DT H6 . 18762 1 91 . 2 2 3 3 DT H71 H 1 1.358 . . . . . . B 14 DT H7 . 18762 1 92 . 2 2 3 3 DT H72 H 1 1.358 . . . . . . B 14 DT H7 . 18762 1 93 . 2 2 3 3 DT H73 H 1 1.358 . . . . . . B 14 DT H7 . 18762 1 94 . 2 2 4 4 DA H1' H 1 5.991 . . . . . . B 15 DA H1' . 18762 1 95 . 2 2 4 4 DA H2' H 1 2.569 . . . . . . B 15 DA H2' . 18762 1 96 . 2 2 4 4 DA H2'' H 1 2.842 . . . . . . B 15 DA H2'' . 18762 1 97 . 2 2 4 4 DA H3' H 1 5.045 . . . . . . B 15 DA H3' . 18762 1 98 . 2 2 4 4 DA H4' H 1 4.359 . . . . . . B 15 DA H4' . 18762 1 99 . 2 2 4 4 DA H8 H 1 7.977 . . . . . . B 15 DA H8 . 18762 1 100 . 2 2 5 5 DG H1' H 1 5.768 . . . . . . B 16 DG H1' . 18762 1 101 . 2 2 5 5 DG H2' H 1 2.705 . . . . . . B 16 DG H2' . 18762 1 102 . 2 2 5 5 DG H2'' H 1 2.865 . . . . . . B 16 DG H2'' . 18762 1 103 . 2 2 5 5 DG H3' H 1 5.118 . . . . . . B 16 DG H3' . 18762 1 104 . 2 2 5 5 DG H4' H 1 4.377 . . . . . . B 16 DG H4' . 18762 1 105 . 2 2 5 5 DG H8 H 1 7.658 . . . . . . B 16 DG H8 . 18762 1 106 . 2 2 6 6 DC H2' H 1 1.456 . . . . . . B 17 DC H2' . 18762 1 107 . 2 2 6 6 DC H2'' H 1 1.846 . . . . . . B 17 DC H2'' . 18762 1 108 . 2 2 6 6 DC H5 H 1 5.139 . . . . . . B 17 DC H5 . 18762 1 109 . 2 2 6 6 DC H6 H 1 6.860 . . . . . . B 17 DC H6 . 18762 1 110 . 2 2 7 7 DG H1' H 1 5.549 . . . . . . B 18 DG H1' . 18762 1 111 . 2 2 7 7 DG H2' H 1 2.666 . . . . . . B 18 DG H2' . 18762 1 112 . 2 2 7 7 DG H2'' H 1 2.757 . . . . . . B 18 DG H2'' . 18762 1 113 . 2 2 7 7 DG H8 H 1 7.709 . . . . . . B 18 DG H8 . 18762 1 114 . 2 2 8 8 DA H1' H 1 6.191 . . . . . . B 19 DA H1' . 18762 1 115 . 2 2 8 8 DA H2 H 1 7.700 . . . . . . B 19 DA H2 . 18762 1 116 . 2 2 8 8 DA H2' H 1 2.575 . . . . . . B 19 DA H2' . 18762 1 117 . 2 2 8 8 DA H2'' H 1 2.884 . . . . . . B 19 DA H2'' . 18762 1 118 . 2 2 8 8 DA H3' H 1 5.025 . . . . . . B 19 DA H3' . 18762 1 119 . 2 2 8 8 DA H4' H 1 4.456 . . . . . . B 19 DA H4' . 18762 1 120 . 2 2 8 8 DA H8 H 1 8.184 . . . . . . B 19 DA H8 . 18762 1 121 . 2 2 9 9 DT H1' H 1 5.616 . . . . . . B 20 DT H1' . 18762 1 122 . 2 2 9 9 DT H2' H 1 1.780 . . . . . . B 20 DT H2' . 18762 1 123 . 2 2 9 9 DT H2'' H 1 2.164 . . . . . . B 20 DT H2'' . 18762 1 124 . 2 2 9 9 DT H3' H 1 4.803 . . . . . . B 20 DT H3' . 18762 1 125 . 2 2 9 9 DT H4' H 1 4.083 . . . . . . B 20 DT H4' . 18762 1 126 . 2 2 9 9 DT H6 H 1 7.044 . . . . . . B 20 DT H6 . 18762 1 127 . 2 2 9 9 DT H71 H 1 1.377 . . . . . . B 20 DT H7 . 18762 1 128 . 2 2 9 9 DT H72 H 1 1.377 . . . . . . B 20 DT H7 . 18762 1 129 . 2 2 9 9 DT H73 H 1 1.377 . . . . . . B 20 DT H7 . 18762 1 130 . 2 2 10 10 DG H1' H 1 5.600 . . . . . . B 21 DG H1' . 18762 1 131 . 2 2 10 10 DG H2' H 1 2.615 . . . . . . B 21 DG H2' . 18762 1 132 . 2 2 10 10 DG H2'' H 1 2.674 . . . . . . B 21 DG H2'' . 18762 1 133 . 2 2 10 10 DG H4' H 1 4.314 . . . . . . B 21 DG H4' . 18762 1 134 . 2 2 10 10 DG H8 H 1 7.790 . . . . . . B 21 DG H8 . 18762 1 135 . 2 2 11 11 DG H1' H 1 6.120 . . . . . . B 22 DG H1' . 18762 1 136 . 2 2 11 11 DG H2' H 1 2.324 . . . . . . B 22 DG H2' . 18762 1 137 . 2 2 11 11 DG H2'' H 1 2.490 . . . . . . B 22 DG H2'' . 18762 1 138 . 2 2 11 11 DG H3' H 1 4.626 . . . . . . B 22 DG H3' . 18762 1 139 . 2 2 11 11 DG H4' H 1 4.194 . . . . . . B 22 DG H4' . 18762 1 140 . 2 2 11 11 DG H8 H 1 7.773 . . . . . . B 22 DG H8 . 18762 1 141 . 3 3 1 1 DBP H1 H 1 7.809 . . . . . . . 101 14L H1 . 18762 1 142 . 3 3 1 1 DBP H10 H 1 7.940 . . . . . . . 101 14L H10 . 18762 1 143 . 3 3 1 1 DBP H11 H 1 3.797 . . . . . . . 101 14L H11 . 18762 1 144 . 3 3 1 1 DBP H12 H 1 5.101 . . . . . . . 101 14L H12 . 18762 1 145 . 3 3 1 1 DBP H13 H 1 4.164 . . . . . . . 101 14L H13 . 18762 1 146 . 3 3 1 1 DBP H14 H 1 6.483 . . . . . . . 101 14L H14 . 18762 1 147 . 3 3 1 1 DBP H2 H 1 6.376 . . . . . . . 101 14L H2 . 18762 1 148 . 3 3 1 1 DBP H3 H 1 6.767 . . . . . . . 101 14L H3 . 18762 1 149 . 3 3 1 1 DBP H4 H 1 7.807 . . . . . . . 101 14L H4 . 18762 1 150 . 3 3 1 1 DBP H5 H 1 8.042 . . . . . . . 101 14L H5 . 18762 1 151 . 3 3 1 1 DBP H6 H 1 7.306 . . . . . . . 101 14L H6 . 18762 1 152 . 3 3 1 1 DBP H7 H 1 7.345 . . . . . . . 101 14L H7 . 18762 1 153 . 3 3 1 1 DBP H8 H 1 7.098 . . . . . . . 101 14L H8 . 18762 1 154 . 3 3 1 1 DBP H9 H 1 7.256 . . . . . . . 101 14L H9 . 18762 1 stop_ save_