################################### # 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 34245 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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 NOESY' 1 $sample_1 isotropic 34245 1 2 '2D 1H-1H COSY' 1 $sample_1 isotropic 34245 1 3 '2D 1H-1H TOCSY' 1 $sample_1 isotropic 34245 1 4 '2D 1H-13C HSQC aliphatic' 1 $sample_1 isotropic 34245 1 5 '2D 1H-13C HSQC aromatic' 1 $sample_1 isotropic 34245 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.Ambiguity_set_ID _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 5.814 0.002 . . . . . . A 1 DC H1' . 34245 1 2 . 1 1 1 1 DC H2' H 1 2.053 0.002 . . . . . . A 1 DC H2' . 34245 1 3 . 1 1 1 1 DC H2'' H 1 2.462 0.001 . . . . . . A 1 DC H2'' . 34245 1 4 . 1 1 1 1 DC H5 H 1 5.933 0.001 . . . . . . A 1 DC H5 . 34245 1 5 . 1 1 1 1 DC H6 H 1 7.678 0.002 . . . . . . A 1 DC H6 . 34245 1 6 . 1 1 2 2 DG H1' H 1 6.094 0.002 . . . . . . A 2 DG H1' . 34245 1 7 . 1 1 2 2 DG H2' H 1 2.718 0.002 . . . . . . A 2 DG H2' . 34245 1 8 . 1 1 2 2 DG H2'' H 1 2.873 0.001 . . . . . . A 2 DG H2'' . 34245 1 9 . 1 1 2 2 DG H8 H 1 8.017 0.002 . . . . . . A 2 DG H8 . 34245 1 10 . 1 1 3 3 DT H1' H 1 5.997 0.003 . . . . . . A 3 DT H1' . 34245 1 11 . 1 1 3 3 DT H2' H 1 2.179 0.002 . . . . . . A 3 DT H2' . 34245 1 12 . 1 1 3 3 DT H2'' H 1 2.554 0.003 . . . . . . A 3 DT H2'' . 34245 1 13 . 1 1 3 3 DT H6 H 1 7.302 0.002 . . . . . . A 3 DT H6 . 34245 1 14 . 1 1 3 3 DT H71 H 1 1.533 0.002 . . . . . . A 3 DT H71 . 34245 1 15 . 1 1 3 3 DT H72 H 1 1.533 0.002 . . . . . . A 3 DT H72 . 34245 1 16 . 1 1 3 3 DT H73 H 1 1.533 0.002 . . . . . . A 3 DT H73 . 34245 1 17 . 1 1 4 4 DC H1' H 1 6.147 0.003 . . . . . . A 4 DC H1' . 34245 1 18 . 1 1 4 4 DC H2' H 1 2.145 0.003 . . . . . . A 4 DC H2' . 34245 1 19 . 1 1 4 4 DC H2'' H 1 2.610 0.002 . . . . . . A 4 DC H2'' . 34245 1 20 . 1 1 4 4 DC H5 H 1 5.554 0.001 . . . . . . A 4 DC H5 . 34245 1 21 . 1 1 4 4 DC H6 H 1 7.530 0.002 . . . . . . A 4 DC H6 . 34245 1 22 . 1 1 5 5 DT H1' H 1 5.930 0.002 . . . . . . A 5 DT H1' . 34245 1 23 . 1 1 5 5 DT H2' H 1 2.125 0.002 . . . . . . A 5 DT H2' . 34245 1 24 . 1 1 5 5 DT H2'' H 1 2.473 0.002 . . . . . . A 5 DT H2'' . 34245 1 25 . 1 1 5 5 DT H6 H 1 7.395 0.001 . . . . . . A 5 DT H6 . 34245 1 26 . 1 1 5 5 DT H71 H 1 1.709 0.002 . . . . . . A 5 DT H71 . 34245 1 27 . 1 1 5 5 DT H72 H 1 1.709 0.002 . . . . . . A 5 DT H72 . 34245 1 28 . 1 1 5 5 DT H73 H 1 1.709 0.002 . . . . . . A 5 DT H73 . 34245 1 29 . 1 1 6 6 DC H1' H 1 5.647 0.002 . . . . . . A 6 DC H1' . 34245 1 30 . 1 1 6 6 DC H2' H 1 2.160 0.001 . . . . . . A 6 DC H2' . 34245 1 31 . 1 1 6 6 DC H2'' H 1 2.468 0.001 . . . . . . A 6 DC H2'' . 34245 1 32 . 1 1 6 6 DC H5 H 1 5.731 0.001 . . . . . . A 6 DC H5 . 34245 1 33 . 1 1 6 6 DC H6 H 1 7.592 0.001 . . . . . . A 6 DC H6 . 34245 1 34 . 1 1 7 7 DA H1' H 1 6.214 0.002 . . . . . . A 7 DA H1' . 34245 1 35 . 1 1 7 7 DA H2 H 1 7.557 0.000 . . . . . . A 7 DA H2 . 34245 1 36 . 1 1 7 7 DA H2' H 1 2.676 0.003 . . . . . . A 7 DA H2' . 34245 1 37 . 1 1 7 7 DA H2'' H 1 2.911 0.002 . . . . . . A 7 DA H2'' . 34245 1 38 . 1 1 7 7 DA H8 H 1 8.329 0.002 . . . . . . A 7 DA H8 . 34245 1 39 . 1 1 8 8 DT H1' H 1 5.623 0.002 . . . . . . A 8 DT H1' . 34245 1 40 . 1 1 8 8 DT H2' H 1 1.913 0.001 . . . . . . A 8 DT H2' . 34245 1 41 . 1 1 8 8 DT H2'' H 1 2.303 0.003 . . . . . . A 8 DT H2'' . 34245 1 42 . 1 1 8 8 DT H6 H 1 7.079 0.003 . . . . . . A 8 DT H6 . 34245 1 43 . 1 1 8 8 DT H71 H 1 1.442 0.002 . . . . . . A 8 DT H71 . 34245 1 44 . 1 1 8 8 DT H72 H 1 1.442 0.002 . . . . . . A 8 DT H72 . 34245 1 45 . 1 1 8 8 DT H73 H 1 1.442 0.002 . . . . . . A 8 DT H73 . 34245 1 46 . 1 1 9 9 DG H1' H 1 5.534 0.002 . . . . . . A 9 DG H1' . 34245 1 47 . 1 1 9 9 DG H2' H 1 2.593 0.003 . . . . . . A 9 DG H2' . 34245 1 48 . 1 1 9 9 DG H2'' H 1 2.704 0.002 . . . . . . A 9 DG H2'' . 34245 1 49 . 1 1 9 9 DG H8 H 1 7.798 0.001 . . . . . . A 9 DG H8 . 34245 1 50 . 1 1 10 10 DA H1' H 1 6.156 0.001 . . . . . . A 10 DA H1' . 34245 1 51 . 1 1 10 10 DA H2 H 1 7.853 0.001 . . . . . . A 10 DA H2 . 34245 1 52 . 1 1 10 10 DA H2' H 1 2.557 0.003 . . . . . . A 10 DA H2' . 34245 1 53 . 1 1 10 10 DA H2'' H 1 2.822 0.002 . . . . . . A 10 DA H2'' . 34245 1 54 . 1 1 10 10 DA H8 H 1 8.122 0.003 . . . . . . A 10 DA H8 . 34245 1 55 . 1 1 11 11 DT H1' H 1 5.417 0.001 . . . . . . A 11 DT H1' . 34245 1 56 . 1 1 11 11 DT H2' H 1 1.489 0.001 . . . . . . A 11 DT H2' . 34245 1 57 . 1 1 11 11 DT H2'' H 1 2.032 0.002 . . . . . . A 11 DT H2'' . 34245 1 58 . 1 1 11 11 DT H6 H 1 6.926 0.003 . . . . . . A 11 DT H6 . 34245 1 59 . 1 1 11 11 DT H71 H 1 1.678 0.003 . . . . . . A 11 DT H71 . 34245 1 60 . 1 1 11 11 DT H72 H 1 1.678 0.003 . . . . . . A 11 DT H72 . 34245 1 61 . 1 1 11 11 DT H73 H 1 1.678 0.003 . . . . . . A 11 DT H73 . 34245 1 62 . 1 1 12 12 DA H1' H 1 6.118 0.002 . . . . . . A 12 DA H1' . 34245 1 63 . 1 1 12 12 DA H2 H 1 8.031 0.001 . . . . . . A 12 DA H2 . 34245 1 64 . 1 1 12 12 DA H2' H 1 2.741 0.002 . . . . . . A 12 DA H2' . 34245 1 65 . 1 1 12 12 DA H2'' H 1 2.780 0.002 . . . . . . A 12 DA H2'' . 34245 1 66 . 1 1 12 12 DA H8 H 1 8.308 0.003 . . . . . . A 12 DA H8 . 34245 1 67 . 1 1 13 13 DC H1' H 1 5.693 0.003 . . . . . . A 13 DC H1' . 34245 1 68 . 1 1 13 13 DC H2' H 1 1.885 0.003 . . . . . . A 13 DC H2' . 34245 1 69 . 1 1 13 13 DC H2'' H 1 2.308 0.001 . . . . . . A 13 DC H2'' . 34245 1 70 . 1 1 13 13 DC H5 H 1 5.400 0.002 . . . . . . A 13 DC H5 . 34245 1 71 . 1 1 13 13 DC H6 H 1 7.328 0.002 . . . . . . A 13 DC H6 . 34245 1 72 . 1 1 14 14 DG H1' H 1 6.167 0.002 . . . . . . A 14 DG H1' . 34245 1 73 . 1 1 14 14 DG H2' H 1 2.607 0.001 . . . . . . A 14 DG H2' . 34245 1 74 . 1 1 14 14 DG H2'' H 1 2.374 0.001 . . . . . . A 14 DG H2'' . 34245 1 75 . 1 1 14 14 DG H8 H 1 7.901 0.001 . . . . . . A 14 DG H8 . 34245 1 76 . 2 1 1 1 DC H1' H 1 5.814 0.002 . . . . . . B 15 DC H1' . 34245 1 77 . 2 1 1 1 DC H2' H 1 2.053 0.002 . . . . . . B 15 DC H2' . 34245 1 78 . 2 1 1 1 DC H2'' H 1 2.462 0.001 . . . . . . B 15 DC H2'' . 34245 1 79 . 2 1 1 1 DC H5 H 1 5.933 0.001 . . . . . . B 15 DC H5 . 34245 1 80 . 2 1 1 1 DC H6 H 1 7.678 0.002 . . . . . . B 15 DC H6 . 34245 1 81 . 2 1 2 2 DG H1' H 1 6.094 0.002 . . . . . . B 16 DG H1' . 34245 1 82 . 2 1 2 2 DG H2' H 1 2.718 0.002 . . . . . . B 16 DG H2' . 34245 1 83 . 2 1 2 2 DG H2'' H 1 2.873 0.001 . . . . . . B 16 DG H2'' . 34245 1 84 . 2 1 2 2 DG H8 H 1 8.017 0.002 . . . . . . B 16 DG H8 . 34245 1 85 . 2 1 3 3 DT H1' H 1 5.997 0.003 . . . . . . B 17 DT H1' . 34245 1 86 . 2 1 3 3 DT H2' H 1 2.179 0.002 . . . . . . B 17 DT H2' . 34245 1 87 . 2 1 3 3 DT H2'' H 1 2.554 0.003 . . . . . . B 17 DT H2'' . 34245 1 88 . 2 1 3 3 DT H6 H 1 7.302 0.002 . . . . . . B 17 DT H6 . 34245 1 89 . 2 1 3 3 DT H71 H 1 1.533 0.002 . . . . . . B 17 DT H71 . 34245 1 90 . 2 1 3 3 DT H72 H 1 1.533 0.002 . . . . . . B 17 DT H72 . 34245 1 91 . 2 1 3 3 DT H73 H 1 1.533 0.002 . . . . . . B 17 DT H73 . 34245 1 92 . 2 1 4 4 DC H1' H 1 6.147 0.003 . . . . . . B 18 DC H1' . 34245 1 93 . 2 1 4 4 DC H2' H 1 2.145 0.003 . . . . . . B 18 DC H2' . 34245 1 94 . 2 1 4 4 DC H2'' H 1 2.610 0.002 . . . . . . B 18 DC H2'' . 34245 1 95 . 2 1 4 4 DC H5 H 1 5.554 0.001 . . . . . . B 18 DC H5 . 34245 1 96 . 2 1 4 4 DC H6 H 1 7.530 0.002 . . . . . . B 18 DC H6 . 34245 1 97 . 2 1 5 5 DT H1' H 1 5.930 0.002 . . . . . . B 19 DT H1' . 34245 1 98 . 2 1 5 5 DT H2' H 1 2.125 0.002 . . . . . . B 19 DT H2' . 34245 1 99 . 2 1 5 5 DT H2'' H 1 2.473 0.002 . . . . . . B 19 DT H2'' . 34245 1 100 . 2 1 5 5 DT H6 H 1 7.395 0.001 . . . . . . B 19 DT H6 . 34245 1 101 . 2 1 5 5 DT H71 H 1 1.709 0.002 . . . . . . B 19 DT H71 . 34245 1 102 . 2 1 5 5 DT H72 H 1 1.709 0.002 . . . . . . B 19 DT H72 . 34245 1 103 . 2 1 5 5 DT H73 H 1 1.709 0.002 . . . . . . B 19 DT H73 . 34245 1 104 . 2 1 6 6 DC H1' H 1 5.647 0.002 . . . . . . B 20 DC H1' . 34245 1 105 . 2 1 6 6 DC H2' H 1 2.160 0.001 . . . . . . B 20 DC H2' . 34245 1 106 . 2 1 6 6 DC H2'' H 1 2.468 0.001 . . . . . . B 20 DC H2'' . 34245 1 107 . 2 1 6 6 DC H5 H 1 5.731 0.001 . . . . . . B 20 DC H5 . 34245 1 108 . 2 1 6 6 DC H6 H 1 7.592 0.001 . . . . . . B 20 DC H6 . 34245 1 109 . 2 1 7 7 DA H1' H 1 6.214 0.002 . . . . . . B 21 DA H1' . 34245 1 110 . 2 1 7 7 DA H2 H 1 7.557 0.000 . . . . . . B 21 DA H2 . 34245 1 111 . 2 1 7 7 DA H2' H 1 2.676 0.003 . . . . . . B 21 DA H2' . 34245 1 112 . 2 1 7 7 DA H2'' H 1 2.911 0.002 . . . . . . B 21 DA H2'' . 34245 1 113 . 2 1 7 7 DA H8 H 1 8.329 0.002 . . . . . . B 21 DA H8 . 34245 1 114 . 2 1 8 8 DT H1' H 1 5.623 0.002 . . . . . . B 22 DT H1' . 34245 1 115 . 2 1 8 8 DT H2' H 1 1.913 0.001 . . . . . . B 22 DT H2' . 34245 1 116 . 2 1 8 8 DT H2'' H 1 2.303 0.003 . . . . . . B 22 DT H2'' . 34245 1 117 . 2 1 8 8 DT H6 H 1 7.079 0.003 . . . . . . B 22 DT H6 . 34245 1 118 . 2 1 8 8 DT H71 H 1 1.442 0.002 . . . . . . B 22 DT H71 . 34245 1 119 . 2 1 8 8 DT H72 H 1 1.442 0.002 . . . . . . B 22 DT H72 . 34245 1 120 . 2 1 8 8 DT H73 H 1 1.442 0.002 . . . . . . B 22 DT H73 . 34245 1 121 . 2 1 9 9 DG H1' H 1 5.534 0.002 . . . . . . B 23 DG H1' . 34245 1 122 . 2 1 9 9 DG H2' H 1 2.593 0.003 . . . . . . B 23 DG H2' . 34245 1 123 . 2 1 9 9 DG H2'' H 1 2.704 0.002 . . . . . . B 23 DG H2'' . 34245 1 124 . 2 1 9 9 DG H8 H 1 7.798 0.001 . . . . . . B 23 DG H8 . 34245 1 125 . 2 1 10 10 DA H1' H 1 6.156 0.001 . . . . . . B 24 DA H1' . 34245 1 126 . 2 1 10 10 DA H2 H 1 7.853 0.001 . . . . . . B 24 DA H2 . 34245 1 127 . 2 1 10 10 DA H2' H 1 2.557 0.003 . . . . . . B 24 DA H2' . 34245 1 128 . 2 1 10 10 DA H2'' H 1 2.822 0.002 . . . . . . B 24 DA H2'' . 34245 1 129 . 2 1 10 10 DA H8 H 1 8.122 0.003 . . . . . . B 24 DA H8 . 34245 1 130 . 2 1 11 11 DT H1' H 1 5.417 0.001 . . . . . . B 25 DT H1' . 34245 1 131 . 2 1 11 11 DT H2' H 1 1.489 0.001 . . . . . . B 25 DT H2' . 34245 1 132 . 2 1 11 11 DT H2'' H 1 2.032 0.002 . . . . . . B 25 DT H2'' . 34245 1 133 . 2 1 11 11 DT H6 H 1 6.926 0.003 . . . . . . B 25 DT H6 . 34245 1 134 . 2 1 11 11 DT H71 H 1 1.678 0.003 . . . . . . B 25 DT H71 . 34245 1 135 . 2 1 11 11 DT H72 H 1 1.678 0.003 . . . . . . B 25 DT H72 . 34245 1 136 . 2 1 11 11 DT H73 H 1 1.678 0.003 . . . . . . B 25 DT H73 . 34245 1 137 . 2 1 12 12 DA H1' H 1 6.118 0.002 . . . . . . B 26 DA H1' . 34245 1 138 . 2 1 12 12 DA H2 H 1 8.031 0.001 . . . . . . B 26 DA H2 . 34245 1 139 . 2 1 12 12 DA H2' H 1 2.741 0.002 . . . . . . B 26 DA H2' . 34245 1 140 . 2 1 12 12 DA H2'' H 1 2.780 0.002 . . . . . . B 26 DA H2'' . 34245 1 141 . 2 1 12 12 DA H8 H 1 8.308 0.003 . . . . . . B 26 DA H8 . 34245 1 142 . 2 1 13 13 DC H1' H 1 5.693 0.003 . . . . . . B 27 DC H1' . 34245 1 143 . 2 1 13 13 DC H2' H 1 1.885 0.003 . . . . . . B 27 DC H2' . 34245 1 144 . 2 1 13 13 DC H2'' H 1 2.308 0.001 . . . . . . B 27 DC H2'' . 34245 1 145 . 2 1 13 13 DC H5 H 1 5.400 0.002 . . . . . . B 27 DC H5 . 34245 1 146 . 2 1 13 13 DC H6 H 1 7.328 0.002 . . . . . . B 27 DC H6 . 34245 1 147 . 2 1 14 14 DG H1' H 1 6.167 0.002 . . . . . . B 28 DG H1' . 34245 1 148 . 2 1 14 14 DG H2' H 1 2.607 0.001 . . . . . . B 28 DG H2' . 34245 1 149 . 2 1 14 14 DG H2'' H 1 2.374 0.001 . . . . . . B 28 DG H2'' . 34245 1 150 . 2 1 14 14 DG H8 H 1 7.901 0.001 . . . . . . B 28 DG H8 . 34245 1 stop_ save_