################################### # 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 34025 _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 $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 TOCSY' . . . 34025 1 2 '2D 1H-1H TOCSY' . . . 34025 1 3 '2D 1H-1H NOESY' . . . 34025 1 4 '2D 1H-1H NOESY' . . . 34025 1 5 '2D 1H-1H DQF_COSY' . . . 34025 1 6 '2D 1H-31P COSY' . . . 34025 1 7 '13C HSQC' . . . 34025 1 8 '15N HSQC' . . . 34025 1 9 '2D 1H-13C HSQC' . . . 34025 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 3 $software_3 . . 34025 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 5.462 0.002 15 1 . . . A 1 DT H1' . 34025 1 2 . 1 1 1 1 DT H2' H 1 1.414 0.003 9 1 . . . A 1 DT H2' . 34025 1 3 . 1 1 1 1 DT H2'' H 1 1.984 0.004 14 1 . . . A 1 DT H2'' . 34025 1 4 . 1 1 1 1 DT H3' H 1 4.451 0.003 12 1 . . . A 1 DT H3' . 34025 1 5 . 1 1 1 1 DT H4' H 1 3.866 0.002 11 1 . . . A 1 DT H4' . 34025 1 6 . 1 1 1 1 DT H5' H 1 3.484 0.003 11 2 . . . A 1 DT H5' . 34025 1 7 . 1 1 1 1 DT H5'' H 1 3.484 0.003 11 2 . . . A 1 DT H5'' . 34025 1 8 . 1 1 1 1 DT H6 H 1 6.909 0.004 19 1 . . . A 1 DT H6 . 34025 1 9 . 1 1 1 1 DT H71 H 1 1.317 0.001 10 1 . . . A 1 DT H71 . 34025 1 10 . 1 1 1 1 DT H72 H 1 1.317 0.001 10 1 . . . A 1 DT H72 . 34025 1 11 . 1 1 1 1 DT H73 H 1 1.317 0.001 10 1 . . . A 1 DT H73 . 34025 1 12 . 1 1 2 2 DA H1' H 1 6.393 0.003 3 1 . . . A 2 DA H1' . 34025 1 13 . 1 1 2 2 DA H2' H 1 2.847 0.000 1 2 . . . A 2 DA H2' . 34025 1 14 . 1 1 2 2 DA H2'' H 1 2.847 0.000 1 2 . . . A 2 DA H2'' . 34025 1 15 . 1 1 2 2 DA H3' H 1 5.116 0.004 4 1 . . . A 2 DA H3' . 34025 1 16 . 1 1 2 2 DA H8 H 1 8.319 0.002 12 1 . . . A 2 DA H8 . 34025 1 17 . 1 1 3 3 DG H1 H 1 11.044 0.002 4 1 . . . A 3 DG H1 . 34025 1 18 . 1 1 3 3 DG H1' H 1 6.180 0.001 3 1 . . . A 3 DG H1' . 34025 1 19 . 1 1 3 3 DG H2' H 1 2.767 0.001 2 1 . . . A 3 DG H2' . 34025 1 20 . 1 1 3 3 DG H2'' H 1 3.032 0.000 2 1 . . . A 3 DG H2'' . 34025 1 21 . 1 1 3 3 DG H3' H 1 5.022 0.000 1 1 . . . A 3 DG H3' . 34025 1 22 . 1 1 3 3 DG H8 H 1 8.105 0.001 15 1 . . . A 3 DG H8 . 34025 1 23 . 1 1 4 4 DG H1 H 1 10.948 0.001 5 1 . . . A 4 DG H1 . 34025 1 24 . 1 1 4 4 DG H1' H 1 6.176 0.003 3 1 . . . A 4 DG H1' . 34025 1 25 . 1 1 4 4 DG H2' H 1 2.661 0.006 2 1 . . . A 4 DG H2' . 34025 1 26 . 1 1 4 4 DG H2'' H 1 2.993 0.001 2 1 . . . A 4 DG H2'' . 34025 1 27 . 1 1 4 4 DG H3' H 1 5.048 0.000 1 1 . . . A 4 DG H3' . 34025 1 28 . 1 1 4 4 DG H8 H 1 7.697 0.002 11 1 . . . A 4 DG H8 . 34025 1 29 . 1 1 4 4 DG H21 H 1 9.055 0.000 1 1 . . . A 4 DG H21 . 34025 1 30 . 1 1 4 4 DG H22 H 1 6.598 0.000 1 1 . . . A 4 DG H22 . 34025 1 31 . 1 1 5 5 DG H1 H 1 10.507 0.001 8 1 . . . A 5 DG H1 . 34025 1 32 . 1 1 5 5 DG H1' H 1 6.460 0.002 1 1 . . . A 5 DG H1' . 34025 1 33 . 1 1 5 5 DG H3' H 1 5.225 0.001 5 1 . . . A 5 DG H3' . 34025 1 34 . 1 1 5 5 DG H4' H 1 4.667 0.000 2 1 . . . A 5 DG H4' . 34025 1 35 . 1 1 5 5 DG H5' H 1 4.346 0.004 3 2 . . . A 5 DG H5' . 34025 1 36 . 1 1 5 5 DG H5'' H 1 4.346 0.004 3 2 . . . A 5 DG H5'' . 34025 1 37 . 1 1 5 5 DG H8 H 1 7.837 0.002 5 1 . . . A 5 DG H8 . 34025 1 38 . 1 1 5 5 DG H21 H 1 6.598 0.000 1 1 . . . A 5 DG H21 . 34025 1 39 . 1 1 6 6 DA H1' H 1 6.658 0.001 2 1 . . . A 6 DA H1' . 34025 1 40 . 1 1 6 6 DA H2 H 1 8.308 0.003 2 1 . . . A 6 DA H2 . 34025 1 41 . 1 1 6 6 DA H2' H 1 2.937 0.000 1 2 . . . A 6 DA H2' . 34025 1 42 . 1 1 6 6 DA H2'' H 1 2.937 0.000 1 2 . . . A 6 DA H2'' . 34025 1 43 . 1 1 6 6 DA H3' H 1 5.227 0.003 2 1 . . . A 6 DA H3' . 34025 1 44 . 1 1 6 6 DA H8 H 1 8.556 0.000 1 1 . . . A 6 DA H8 . 34025 1 45 . 1 1 7 7 DG H1 H 1 10.974 0.000 1 1 . . . A 7 DG H1 . 34025 1 46 . 1 1 7 7 DG H1' H 1 6.161 0.002 4 1 . . . A 7 DG H1' . 34025 1 47 . 1 1 7 7 DG H2' H 1 2.451 0.004 2 1 . . . A 7 DG H2' . 34025 1 48 . 1 1 7 7 DG H2'' H 1 2.927 0.005 2 1 . . . A 7 DG H2'' . 34025 1 49 . 1 1 7 7 DG H3' H 1 5.194 0.004 4 1 . . . A 7 DG H3' . 34025 1 50 . 1 1 7 7 DG H8 H 1 7.969 0.008 12 1 . . . A 7 DG H8 . 34025 1 51 . 1 1 8 8 DG H1 H 1 11.109 0.002 10 1 . . . A 8 DG H1 . 34025 1 52 . 1 1 8 8 DG H1' H 1 6.088 0.005 4 1 . . . A 8 DG H1' . 34025 1 53 . 1 1 8 8 DG H2' H 1 2.633 0.002 3 1 . . . A 8 DG H2' . 34025 1 54 . 1 1 8 8 DG H2'' H 1 2.863 0.001 2 1 . . . A 8 DG H2'' . 34025 1 55 . 1 1 8 8 DG H3' H 1 5.069 0.000 1 1 . . . A 8 DG H3' . 34025 1 56 . 1 1 8 8 DG H8 H 1 7.773 0.001 12 1 . . . A 8 DG H8 . 34025 1 57 . 1 1 8 8 DG H21 H 1 6.263 0.000 1 1 . . . A 8 DG H21 . 34025 1 58 . 1 1 8 8 DG H22 H 1 9.245 0.000 1 1 . . . A 8 DG H22 . 34025 1 59 . 1 1 9 9 DG H1 H 1 10.640 0.002 8 1 . . . A 9 DG H1 . 34025 1 60 . 1 1 9 9 DG H1' H 1 6.417 0.004 3 1 . . . A 9 DG H1' . 34025 1 61 . 1 1 9 9 DG H2' H 1 2.654 0.000 1 1 . . . A 9 DG H2' . 34025 1 62 . 1 1 9 9 DG H2'' H 1 2.836 0.000 1 1 . . . A 9 DG H2'' . 34025 1 63 . 1 1 9 9 DG H3' H 1 5.075 0.000 1 1 . . . A 9 DG H3' . 34025 1 64 . 1 1 9 9 DG H8 H 1 7.862 0.002 8 1 . . . A 9 DG H8 . 34025 1 65 . 1 1 9 9 DG H21 H 1 7.036 0.000 1 1 . . . A 9 DG H21 . 34025 1 66 . 1 1 10 10 DT H1' H 1 6.286 0.001 9 1 . . . A 10 DT H1' . 34025 1 67 . 1 1 10 10 DT H2' H 1 2.275 0.012 8 1 . . . A 10 DT H2' . 34025 1 68 . 1 1 10 10 DT H2'' H 1 2.497 0.004 7 1 . . . A 10 DT H2'' . 34025 1 69 . 1 1 10 10 DT H3' H 1 4.777 0.006 5 1 . . . A 10 DT H3' . 34025 1 70 . 1 1 10 10 DT H4' H 1 3.953 0.002 8 1 . . . A 10 DT H4' . 34025 1 71 . 1 1 10 10 DT H5' H 1 3.815 0.002 9 2 . . . A 10 DT H5' . 34025 1 72 . 1 1 10 10 DT H5'' H 1 3.815 0.002 9 2 . . . A 10 DT H5'' . 34025 1 73 . 1 1 10 10 DT H6 H 1 7.708 0.001 14 1 . . . A 10 DT H6 . 34025 1 74 . 1 1 10 10 DT H71 H 1 1.964 0.002 6 1 . . . A 10 DT H71 . 34025 1 75 . 1 1 10 10 DT H72 H 1 1.964 0.002 6 1 . . . A 10 DT H72 . 34025 1 76 . 1 1 10 10 DT H73 H 1 1.964 0.002 6 1 . . . A 10 DT H73 . 34025 1 77 . 1 1 11 11 DA H1' H 1 6.675 0.001 7 1 . . . A 11 DA H1' . 34025 1 78 . 1 1 11 11 DA H2 H 1 8.374 0.001 11 1 . . . A 11 DA H2 . 34025 1 79 . 1 1 11 11 DA H2' H 1 3.099 0.001 3 1 . . . A 11 DA H2' . 34025 1 80 . 1 1 11 11 DA H2'' H 1 2.970 0.005 3 1 . . . A 11 DA H2'' . 34025 1 81 . 1 1 11 11 DA H3' H 1 5.192 0.000 3 1 . . . A 11 DA H3' . 34025 1 82 . 1 1 11 11 DA H8 H 1 8.583 0.001 13 1 . . . A 11 DA H8 . 34025 1 83 . 1 1 12 12 DG H1 H 1 11.149 0.005 7 1 . . . A 12 DG H1 . 34025 1 84 . 1 1 12 12 DG H1' H 1 6.185 0.000 1 1 . . . A 12 DG H1' . 34025 1 85 . 1 1 12 12 DG H2' H 1 2.594 0.000 1 1 . . . A 12 DG H2' . 34025 1 86 . 1 1 12 12 DG H2'' H 1 2.971 0.000 1 1 . . . A 12 DG H2'' . 34025 1 87 . 1 1 12 12 DG H3' H 1 5.059 0.003 3 1 . . . A 12 DG H3' . 34025 1 88 . 1 1 12 12 DG H8 H 1 8.123 0.003 14 1 . . . A 12 DG H8 . 34025 1 89 . 1 1 12 12 DG H21 H 1 5.855 0.000 1 1 . . . A 12 DG H21 . 34025 1 90 . 1 1 12 12 DG H22 H 1 9.251 0.000 1 1 . . . A 12 DG H22 . 34025 1 91 . 1 1 13 13 DG H1 H 1 10.942 0.001 7 1 . . . A 13 DG H1 . 34025 1 92 . 1 1 13 13 DG H1' H 1 6.179 0.001 3 1 . . . A 13 DG H1' . 34025 1 93 . 1 1 13 13 DG H2' H 1 2.633 0.000 2 1 . . . A 13 DG H2' . 34025 1 94 . 1 1 13 13 DG H2'' H 1 2.972 0.000 2 1 . . . A 13 DG H2'' . 34025 1 95 . 1 1 13 13 DG H3' H 1 5.049 0.000 1 1 . . . A 13 DG H3' . 34025 1 96 . 1 1 13 13 DG H8 H 1 7.731 0.001 11 1 . . . A 13 DG H8 . 34025 1 97 . 1 1 13 13 DG H22 H 1 9.100 0.000 1 1 . . . A 13 DG H22 . 34025 1 98 . 1 1 14 14 DG H1 H 1 10.399 0.001 7 1 . . . A 14 DG H1 . 34025 1 99 . 1 1 14 14 DG H1' H 1 6.460 0.000 1 1 . . . A 14 DG H1' . 34025 1 100 . 1 1 14 14 DG H2' H 1 2.439 0.000 1 1 . . . A 14 DG H2' . 34025 1 101 . 1 1 14 14 DG H2'' H 1 2.848 0.000 1 1 . . . A 14 DG H2'' . 34025 1 102 . 1 1 14 14 DG H3' H 1 5.195 0.000 1 1 . . . A 14 DG H3' . 34025 1 103 . 1 1 14 14 DG H8 H 1 7.847 0.003 7 1 . . . A 14 DG H8 . 34025 1 104 . 1 1 14 14 DG H21 H 1 6.597 0.000 1 1 . . . A 14 DG H21 . 34025 1 105 . 1 1 16 16 DG H1 H 1 10.912 0.001 6 1 . . . A 16 DG H1 . 34025 1 106 . 1 1 16 16 DG H1' H 1 6.149 0.000 1 1 . . . A 16 DG H1' . 34025 1 107 . 1 1 16 16 DG H2' H 1 2.444 0.000 1 1 . . . A 16 DG H2' . 34025 1 108 . 1 1 16 16 DG H2'' H 1 2.884 0.000 1 1 . . . A 16 DG H2'' . 34025 1 109 . 1 1 16 16 DG H3' H 1 5.201 0.000 1 1 . . . A 16 DG H3' . 34025 1 110 . 1 1 16 16 DG H8 H 1 7.955 0.002 12 1 . . . A 16 DG H8 . 34025 1 111 . 1 1 16 16 DG H21 H 1 5.892 0.000 1 1 . . . A 16 DG H21 . 34025 1 112 . 1 1 16 16 DG H22 H 1 9.328 0.000 1 1 . . . A 16 DG H22 . 34025 1 113 . 1 1 17 17 DG H1 H 1 11.063 0.002 10 1 . . . A 17 DG H1 . 34025 1 114 . 1 1 17 17 DG H1' H 1 6.067 0.008 3 1 . . . A 17 DG H1' . 34025 1 115 . 1 1 17 17 DG H2' H 1 2.687 0.000 1 1 . . . A 17 DG H2' . 34025 1 116 . 1 1 17 17 DG H2'' H 1 2.966 0.000 1 1 . . . A 17 DG H2'' . 34025 1 117 . 1 1 17 17 DG H3' H 1 5.072 0.000 1 1 . . . A 17 DG H3' . 34025 1 118 . 1 1 17 17 DG H8 H 1 7.849 0.002 6 1 . . . A 17 DG H8 . 34025 1 119 . 1 1 17 17 DG H21 H 1 5.956 0.000 1 1 . . . A 17 DG H21 . 34025 1 120 . 1 1 17 17 DG H22 H 1 9.294 0.000 1 1 . . . A 17 DG H22 . 34025 1 121 . 1 1 18 18 DG H1 H 1 10.588 0.002 7 1 . . . A 18 DG H1 . 34025 1 122 . 1 1 18 18 DG H1' H 1 6.385 0.000 2 1 . . . A 18 DG H1' . 34025 1 123 . 1 1 18 18 DG H2' H 1 2.744 0.000 1 2 . . . A 18 DG H2' . 34025 1 124 . 1 1 18 18 DG H2'' H 1 2.744 0.000 1 2 . . . A 18 DG H2'' . 34025 1 125 . 1 1 18 18 DG H3' H 1 5.115 0.000 1 1 . . . A 18 DG H3' . 34025 1 126 . 1 1 18 18 DG H8 H 1 7.805 0.003 9 1 . . . A 18 DG H8 . 34025 1 127 . 1 1 18 18 DG H21 H 1 6.860 0.000 1 1 . . . A 18 DG H21 . 34025 1 128 . 1 1 19 19 DT H1' H 1 6.297 0.000 3 1 . . . A 19 DT H1' . 34025 1 129 . 1 1 19 19 DT H2' H 1 2.369 0.007 5 2 . . . A 19 DT H2' . 34025 1 130 . 1 1 19 19 DT H2'' H 1 2.369 0.007 5 2 . . . A 19 DT H2'' . 34025 1 131 . 1 1 19 19 DT H3' H 1 5.056 0.000 1 1 . . . A 19 DT H3' . 34025 1 132 . 1 1 19 19 DT H4' H 1 4.622 0.017 2 1 . . . A 19 DT H4' . 34025 1 133 . 1 1 19 19 DT H5' H 1 4.248 0.011 3 2 . . . A 19 DT H5' . 34025 1 134 . 1 1 19 19 DT H5'' H 1 4.248 0.011 3 2 . . . A 19 DT H5'' . 34025 1 135 . 1 1 19 19 DT H6 H 1 7.751 0.001 9 1 . . . A 19 DT H6 . 34025 1 136 . 1 1 19 19 DT H71 H 1 1.920 0.001 10 1 . . . A 19 DT H71 . 34025 1 137 . 1 1 19 19 DT H72 H 1 1.920 0.001 10 1 . . . A 19 DT H72 . 34025 1 138 . 1 1 19 19 DT H73 H 1 1.920 0.001 10 1 . . . A 19 DT H73 . 34025 1 stop_ save_