################################### # 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 17980 _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' . . . 17980 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 5.868 0.001 . 1 . . . A 1 DT H1' . 17980 1 2 . 1 1 1 1 DT H2' H 1 1.990 0.001 . 1 . . . A 1 DT H2' . 17980 1 3 . 1 1 1 1 DT H2'' H 1 2.317 0.004 . 1 . . . A 1 DT H2'' . 17980 1 4 . 1 1 1 1 DT H3' H 1 4.565 0.002 . 1 . . . A 1 DT H3' . 17980 1 5 . 1 1 1 1 DT H4' H 1 3.864 0.001 . 1 . . . A 1 DT H4' . 17980 1 6 . 1 1 1 1 DT H5' H 1 3.555 0.001 . 4 . . . A 1 DT H5' . 17980 1 7 . 1 1 1 1 DT H6 H 1 7.308 0.001 . 1 . . . A 1 DT H6 . 17980 1 8 . 1 1 1 1 DT H71 H 1 1.575 0.001 . 2 . . . A 1 DT H71 . 17980 1 9 . 1 1 1 1 DT H72 H 1 1.575 0.001 . 2 . . . A 1 DT H72 . 17980 1 10 . 1 1 1 1 DT H73 H 1 1.575 0.001 . 2 . . . A 1 DT H73 . 17980 1 11 . 1 1 2 2 DT H1' H 1 5.918 0.002 . 1 . . . A 2 DT H1' . 17980 1 12 . 1 1 2 2 DT H2' H 1 1.987 0.002 . 3 . . . A 2 DT H2' . 17980 1 13 . 1 1 2 2 DT H2'' H 1 2.380 0.001 . 3 . . . A 2 DT H2'' . 17980 1 14 . 1 1 2 2 DT H3' H 1 4.702 0.001 . 1 . . . A 2 DT H3' . 17980 1 15 . 1 1 2 2 DT H4' H 1 4.019 0.001 . 1 . . . A 2 DT H4' . 17980 1 16 . 1 1 2 2 DT H5' H 1 3.721 0.001 . 4 . . . A 2 DT H5' . 17980 1 17 . 1 1 2 2 DT H5'' H 1 3.425 0.002 . 4 . . . A 2 DT H5'' . 17980 1 18 . 1 1 2 2 DT H6 H 1 7.365 0.001 . 1 . . . A 2 DT H6 . 17980 1 19 . 1 1 2 2 DT H71 H 1 1.548 0.001 . 2 . . . A 2 DT H71 . 17980 1 20 . 1 1 2 2 DT H72 H 1 1.548 0.001 . 2 . . . A 2 DT H72 . 17980 1 21 . 1 1 2 2 DT H73 H 1 1.548 0.001 . 2 . . . A 2 DT H73 . 17980 1 22 . 1 1 3 3 DG H1' H 1 6.171 0.001 . 1 . . . A 3 DG H1' . 17980 1 23 . 1 1 3 3 DG H2' H 1 2.859 0.001 . 1 . . . A 3 DG H2' . 17980 1 24 . 1 1 3 3 DG H2'' H 1 3.096 0.002 . 1 . . . A 3 DG H2'' . 17980 1 25 . 1 1 3 3 DG H3' H 1 4.970 0.001 . 1 . . . A 3 DG H3' . 17980 1 26 . 1 1 3 3 DG H4' H 1 4.472 0.001 . 1 . . . A 3 DG H4' . 17980 1 27 . 1 1 3 3 DG H5' H 1 4.123 0.001 . 4 . . . A 3 DG H5' . 17980 1 28 . 1 1 3 3 DG H5'' H 1 4.001 0.001 . 4 . . . A 3 DG H5'' . 17980 1 29 . 1 1 3 3 DG H8 H 1 8.155 0.001 . 1 . . . A 3 DG H8 . 17980 1 30 . 1 1 4 4 DG H1' H 1 6.244 0.001 . 1 . . . A 4 DG H1' . 17980 1 31 . 1 1 4 4 DG H2' H 1 2.718 0.001 . 1 . . . A 4 DG H2' . 17980 1 32 . 1 1 4 4 DG H2'' H 1 2.997 0.001 . 1 . . . A 4 DG H2'' . 17980 1 33 . 1 1 4 4 DG H3' H 1 5.038 0.001 . 1 . . . A 4 DG H3' . 17980 1 34 . 1 1 4 4 DG H4' H 1 4.594 0.001 . 1 . . . A 4 DG H4' . 17980 1 35 . 1 1 4 4 DG H5' H 1 4.340 0.001 . 4 . . . A 4 DG H5' . 17980 1 36 . 1 1 4 4 DG H8 H 1 7.822 0.001 . 1 . . . A 4 DG H8 . 17980 1 37 . 1 1 5 5 DG H1' H 1 6.479 0.001 . 1 . . . A 5 DG H1' . 17980 1 38 . 1 1 5 5 DG H2' H 1 2.706 0.001 . 1 . . . A 5 DG H2' . 17980 1 39 . 1 1 5 5 DG H2'' H 1 2.604 0.001 . 1 . . . A 5 DG H2'' . 17980 1 40 . 1 1 5 5 DG H3' H 1 5.137 0.001 . 1 . . . A 5 DG H3' . 17980 1 41 . 1 1 5 5 DG H4' H 1 4.669 0.001 . 1 . . . A 5 DG H4' . 17980 1 42 . 1 1 5 5 DG H5' H 1 4.446 0.001 . 4 . . . A 5 DG H5' . 17980 1 43 . 1 1 5 5 DG H5'' H 1 4.337 0.001 . 4 . . . A 5 DG H5'' . 17980 1 44 . 1 1 5 5 DG H8 H 1 7.805 0.001 . 1 . . . A 5 DG H8 . 17980 1 45 . 1 1 6 6 DT H1' H 1 6.557 0.001 . 1 . . . A 6 DT H1' . 17980 1 46 . 1 1 6 6 DT H2' H 1 2.496 0.001 . 1 . . . A 6 DT H2' . 17980 1 47 . 1 1 6 6 DT H2'' H 1 2.689 0.004 . 1 . . . A 6 DT H2'' . 17980 1 48 . 1 1 6 6 DT H3' H 1 5.163 0.002 . 1 . . . A 6 DT H3' . 17980 1 49 . 1 1 6 6 DT H4' H 1 4.652 0.001 . 1 . . . A 6 DT H4' . 17980 1 50 . 1 1 6 6 DT H5' H 1 4.365 0.002 . 4 . . . A 6 DT H5' . 17980 1 51 . 1 1 6 6 DT H5'' H 1 4.325 0.001 . 4 . . . A 6 DT H5'' . 17980 1 52 . 1 1 6 6 DT H6 H 1 7.887 0.001 . 1 . . . A 6 DT H6 . 17980 1 53 . 1 1 6 6 DT H71 H 1 2.003 0.001 . 2 . . . A 6 DT H71 . 17980 1 54 . 1 1 6 6 DT H72 H 1 2.003 0.001 . 2 . . . A 6 DT H72 . 17980 1 55 . 1 1 6 6 DT H73 H 1 2.003 0.001 . 2 . . . A 6 DT H73 . 17980 1 56 . 1 1 7 7 DG H1' H 1 6.177 0.001 . 1 . . . A 7 DG H1' . 17980 1 57 . 1 1 7 7 DG H2' H 1 2.505 0.001 . 1 . . . A 7 DG H2' . 17980 1 58 . 1 1 7 7 DG H2'' H 1 2.977 0.001 . 1 . . . A 7 DG H2'' . 17980 1 59 . 1 1 7 7 DG H3' H 1 5.163 0.001 . 1 . . . A 7 DG H3' . 17980 1 60 . 1 1 7 7 DG H4' H 1 4.478 0.001 . 1 . . . A 7 DG H4' . 17980 1 61 . 1 1 7 7 DG H5' H 1 4.364 0.001 . 4 . . . A 7 DG H5' . 17980 1 62 . 1 1 7 7 DG H5'' H 1 4.273 0.001 . 4 . . . A 7 DG H5'' . 17980 1 63 . 1 1 7 7 DG H8 H 1 8.044 0.001 . 1 . . . A 7 DG H8 . 17980 1 64 . 1 1 8 8 DG H1' H 1 6.233 0.001 . 1 . . . A 8 DG H1' . 17980 1 65 . 1 1 8 8 DG H2' H 1 2.693 0.001 . 1 . . . A 8 DG H2' . 17980 1 66 . 1 1 8 8 DG H2'' H 1 2.965 0.008 . 1 . . . A 8 DG H2'' . 17980 1 67 . 1 1 8 8 DG H3' H 1 5.107 0.001 . 1 . . . A 8 DG H3' . 17980 1 68 . 1 1 8 8 DG H4' H 1 4.596 0.001 . 1 . . . A 8 DG H4' . 17980 1 69 . 1 1 8 8 DG H5' H 1 4.350 0.001 . 4 . . . A 8 DG H5' . 17980 1 70 . 1 1 8 8 DG H5'' H 1 4.284 0.001 . 4 . . . A 8 DG H5'' . 17980 1 71 . 1 1 8 8 DG H8 H 1 7.997 0.001 . 1 . . . A 8 DG H8 . 17980 1 72 . 1 1 9 9 DG H1' H 1 6.494 0.002 . 1 . . . A 9 DG H1' . 17980 1 73 . 1 1 9 9 DG H2' H 1 2.716 0.001 . 1 . . . A 9 DG H2' . 17980 1 74 . 1 1 9 9 DG H2'' H 1 2.600 0.001 . 1 . . . A 9 DG H2'' . 17980 1 75 . 1 1 9 9 DG H3' H 1 5.139 0.001 . 1 . . . A 9 DG H3' . 17980 1 76 . 1 1 9 9 DG H4' H 1 4.675 0.001 . 1 . . . A 9 DG H4' . 17980 1 77 . 1 1 9 9 DG H5' H 1 4.441 0.001 . 4 . . . A 9 DG H5' . 17980 1 78 . 1 1 9 9 DG H5'' H 1 4.343 0.001 . 4 . . . A 9 DG H5'' . 17980 1 79 . 1 1 9 9 DG H8 H 1 7.858 0.001 . 1 . . . A 9 DG H8 . 17980 1 80 . 1 1 10 10 DT H1' H 1 6.546 0.004 . 1 . . . A 10 DT H1' . 17980 1 81 . 1 1 10 10 DT H2' H 1 2.491 0.007 . 1 . . . A 10 DT H2' . 17980 1 82 . 1 1 10 10 DT H2'' H 1 2.721 0.017 . 1 . . . A 10 DT H2'' . 17980 1 83 . 1 1 10 10 DT H3' H 1 5.151 0.001 . 1 . . . A 10 DT H3' . 17980 1 84 . 1 1 10 10 DT H4' H 1 4.653 0.006 . 1 . . . A 10 DT H4' . 17980 1 85 . 1 1 10 10 DT H5' H 1 4.359 0.002 . 4 . . . A 10 DT H5' . 17980 1 86 . 1 1 10 10 DT H5'' H 1 4.323 0.001 . 4 . . . A 10 DT H5'' . 17980 1 87 . 1 1 10 10 DT H6 H 1 7.885 0.002 . 1 . . . A 10 DT H6 . 17980 1 88 . 1 1 10 10 DT H71 H 1 2.004 0.001 . 2 . . . A 10 DT H71 . 17980 1 89 . 1 1 10 10 DT H72 H 1 2.004 0.001 . 2 . . . A 10 DT H72 . 17980 1 90 . 1 1 10 10 DT H73 H 1 2.004 0.001 . 2 . . . A 10 DT H73 . 17980 1 91 . 1 1 11 11 DG H1' H 1 6.207 0.001 . 1 . . . A 11 DG H1' . 17980 1 92 . 1 1 11 11 DG H2' H 1 2.544 0.001 . 1 . . . A 11 DG H2' . 17980 1 93 . 1 1 11 11 DG H2'' H 1 2.998 0.001 . 1 . . . A 11 DG H2'' . 17980 1 94 . 1 1 11 11 DG H3' H 1 5.175 0.001 . 1 . . . A 11 DG H3' . 17980 1 95 . 1 1 11 11 DG H4' H 1 4.481 0.001 . 1 . . . A 11 DG H4' . 17980 1 96 . 1 1 11 11 DG H5' H 1 4.363 0.001 . 1 . . . A 11 DG H5' . 17980 1 97 . 1 1 11 11 DG H5'' H 1 4.266 0.002 . 1 . . . A 11 DG H5'' . 17980 1 98 . 1 1 11 11 DG H8 H 1 8.055 0.001 . 1 . . . A 11 DG H8 . 17980 1 99 . 1 1 12 12 DG H1' H 1 6.233 0.002 . 1 . . . A 12 DG H1' . 17980 1 100 . 1 1 12 12 DG H2' H 1 2.702 0.005 . 1 . . . A 12 DG H2' . 17980 1 101 . 1 1 12 12 DG H2'' H 1 2.949 0.001 . 1 . . . A 12 DG H2'' . 17980 1 102 . 1 1 12 12 DG H3' H 1 5.111 0.001 . 1 . . . A 12 DG H3' . 17980 1 103 . 1 1 12 12 DG H4' H 1 4.591 0.001 . 1 . . . A 12 DG H4' . 17980 1 104 . 1 1 12 12 DG H5' H 1 4.335 0.001 . 4 . . . A 12 DG H5' . 17980 1 105 . 1 1 12 12 DG H5'' H 1 4.284 0.001 . 4 . . . A 12 DG H5'' . 17980 1 106 . 1 1 12 12 DG H8 H 1 7.985 0.001 . 1 . . . A 12 DG H8 . 17980 1 107 . 1 1 13 13 DG H1' H 1 6.490 0.001 . 1 . . . A 13 DG H1' . 17980 1 108 . 1 1 13 13 DG H2' H 1 2.712 0.001 . 1 . . . A 13 DG H2' . 17980 1 109 . 1 1 13 13 DG H2'' H 1 2.601 0.001 . 1 . . . A 13 DG H2'' . 17980 1 110 . 1 1 13 13 DG H3' H 1 5.137 0.001 . 1 . . . A 13 DG H3' . 17980 1 111 . 1 1 13 13 DG H4' H 1 4.666 0.001 . 1 . . . A 13 DG H4' . 17980 1 112 . 1 1 13 13 DG H5' H 1 4.433 0.001 . 4 . . . A 13 DG H5' . 17980 1 113 . 1 1 13 13 DG H5'' H 1 4.323 0.001 . 4 . . . A 13 DG H5'' . 17980 1 114 . 1 1 13 13 DG H8 H 1 7.828 0.001 . 1 . . . A 13 DG H8 . 17980 1 115 . 1 1 14 14 DT H1' H 1 6.540 0.001 . 1 . . . A 14 DT H1' . 17980 1 116 . 1 1 14 14 DT H2' H 1 2.468 0.001 . 1 . . . A 14 DT H2' . 17980 1 117 . 1 1 14 14 DT H2'' H 1 2.692 0.003 . 1 . . . A 14 DT H2'' . 17980 1 118 . 1 1 14 14 DT H3' H 1 5.144 0.001 . 1 . . . A 14 DT H3' . 17980 1 119 . 1 1 14 14 DT H4' H 1 4.646 0.001 . 1 . . . A 14 DT H4' . 17980 1 120 . 1 1 14 14 DT H5' H 1 4.364 0.001 . 4 . . . A 14 DT H5' . 17980 1 121 . 1 1 14 14 DT H5'' H 1 4.319 0.004 . 4 . . . A 14 DT H5'' . 17980 1 122 . 1 1 14 14 DT H6 H 1 7.883 0.001 . 1 . . . A 14 DT H6 . 17980 1 123 . 1 1 14 14 DT H71 H 1 1.996 0.001 . 2 . . . A 14 DT H71 . 17980 1 124 . 1 1 14 14 DT H72 H 1 1.996 0.001 . 2 . . . A 14 DT H72 . 17980 1 125 . 1 1 14 14 DT H73 H 1 1.996 0.001 . 2 . . . A 14 DT H73 . 17980 1 126 . 1 1 15 15 DG H1' H 1 6.143 0.001 . 1 . . . A 15 DG H1' . 17980 1 127 . 1 1 15 15 DG H2' H 1 2.441 0.001 . 1 . . . A 15 DG H2' . 17980 1 128 . 1 1 15 15 DG H2'' H 1 2.869 0.001 . 1 . . . A 15 DG H2'' . 17980 1 129 . 1 1 15 15 DG H3' H 1 5.157 0.001 . 1 . . . A 15 DG H3' . 17980 1 130 . 1 1 15 15 DG H4' H 1 4.472 0.001 . 1 . . . A 15 DG H4' . 17980 1 131 . 1 1 15 15 DG H5' H 1 4.364 0.001 . 4 . . . A 15 DG H5' . 17980 1 132 . 1 1 15 15 DG H5'' H 1 4.267 0.007 . 4 . . . A 15 DG H5'' . 17980 1 133 . 1 1 15 15 DG H8 H 1 7.995 0.001 . 1 . . . A 15 DG H8 . 17980 1 134 . 1 1 16 16 DG H1' H 1 6.099 0.001 . 1 . . . A 16 DG H1' . 17980 1 135 . 1 1 16 16 DG H2' H 1 2.748 0.001 . 1 . . . A 16 DG H2' . 17980 1 136 . 1 1 16 16 DG H2'' H 1 2.762 0.001 . 1 . . . A 16 DG H2'' . 17980 1 137 . 1 1 16 16 DG H3' H 1 5.103 0.001 . 1 . . . A 16 DG H3' . 17980 1 138 . 1 1 16 16 DG H4' H 1 4.516 0.001 . 1 . . . A 16 DG H4' . 17980 1 139 . 1 1 16 16 DG H5' H 1 4.274 0.001 . 4 . . . A 16 DG H5' . 17980 1 140 . 1 1 16 16 DG H5'' H 1 4.222 0.002 . 4 . . . A 16 DG H5'' . 17980 1 141 . 1 1 16 16 DG H8 H 1 8.030 0.001 . 1 . . . A 16 DG H8 . 17980 1 142 . 1 1 17 17 DG H1' H 1 6.275 0.001 . 1 . . . A 17 DG H1' . 17980 1 143 . 1 1 17 17 DG H2' H 1 2.632 0.003 . 1 . . . A 17 DG H2' . 17980 1 144 . 1 1 17 17 DG H2'' H 1 2.832 0.002 . 1 . . . A 17 DG H2'' . 17980 1 145 . 1 1 17 17 DG H3' H 1 4.935 0.001 . 1 . . . A 17 DG H3' . 17980 1 146 . 1 1 17 17 DG H4' H 1 4.560 0.001 . 1 . . . A 17 DG H4' . 17980 1 147 . 1 1 17 17 DG H5' H 1 4.322 0.001 . 4 . . . A 17 DG H5' . 17980 1 148 . 1 1 17 17 DG H5'' H 1 4.281 0.013 . 4 . . . A 17 DG H5'' . 17980 1 149 . 1 1 17 17 DG H8 H 1 7.726 0.001 . 1 . . . A 17 DG H8 . 17980 1 150 . 1 1 18 18 DT H1' H 1 5.954 0.001 . 1 . . . A 18 DT H1' . 17980 1 151 . 1 1 18 18 DT H2' H 1 2.104 0.001 . 1 . . . A 18 DT H2' . 17980 1 152 . 1 1 18 18 DT H3' H 1 4.462 0.001 . 1 . . . A 18 DT H3' . 17980 1 153 . 1 1 18 18 DT H4' H 1 3.996 0.001 . 1 . . . A 18 DT H4' . 17980 1 154 . 1 1 18 18 DT H5' H 1 4.264 0.001 . 4 . . . A 18 DT H5' . 17980 1 155 . 1 1 18 18 DT H5'' H 1 4.096 0.001 . 4 . . . A 18 DT H5'' . 17980 1 156 . 1 1 18 18 DT H6 H 1 7.178 0.001 . 1 . . . A 18 DT H6 . 17980 1 157 . 1 1 18 18 DT H71 H 1 1.521 0.002 . 2 . . . A 18 DT H71 . 17980 1 158 . 1 1 18 18 DT H72 H 1 1.521 0.002 . 2 . . . A 18 DT H72 . 17980 1 159 . 1 1 18 18 DT H73 H 1 1.521 0.002 . 2 . . . A 18 DT H73 . 17980 1 stop_ save_