################################### # 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 17787 _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 0.003 _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' . . . 17787 1 2 '2D 1H-1H COSY' . . . 17787 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 6.030 .003 . . . . . . 1 DG5 H1' . 17787 1 2 . 1 1 1 1 DG H2' H 1 2.684 .003 . . . . . . 1 DG5 H2' . 17787 1 3 . 1 1 1 1 DG H2'' H 1 2.829 .003 . 2 . . . . 1 DG5 H2'' . 17787 1 4 . 1 1 1 1 DG H3' H 1 4.838 .003 . . . . . . 1 DG5 H3' . 17787 1 5 . 1 1 1 1 DG H4' H 1 4.254 .003 . . . . . . 1 DG5 H4' . 17787 1 6 . 1 1 1 1 DG H8 H 1 7.983 .003 . 1 . . . . 1 DG5 H8 . 17787 1 7 . 1 1 2 2 DT H1' H 1 5.981 .003 . . . . . . 2 DT H1' . 17787 1 8 . 1 1 2 2 DT H2' H 1 2.202 .003 . . . . . . 2 DT H2' . 17787 1 9 . 1 1 2 2 DT H2'' H 1 2.570 .003 . 2 . . . . 2 DT H2'' . 17787 1 10 . 1 1 2 2 DT H3' H 1 4.941 .003 . . . . . . 2 DT H3' . 17787 1 11 . 1 1 2 2 DT H4' H 1 4.278 .003 . . . . . . 2 DT H4' . 17787 1 12 . 1 1 2 2 DT H6 H 1 7.394 .003 . 1 . . . . 2 DT H6 . 17787 1 13 . 1 1 2 2 DT H71 H 1 1.391 .003 . 1 . . . . 2 DT H7 . 17787 1 14 . 1 1 2 2 DT H72 H 1 1.391 .003 . 1 . . . . 2 DT H7 . 17787 1 15 . 1 1 2 2 DT H73 H 1 1.391 .003 . 1 . . . . 2 DT H7 . 17787 1 16 . 1 1 3 3 DG H1' H 1 5.903 .003 . . . . . . 3 DG H1' . 17787 1 17 . 1 1 3 3 DG H2' H 1 2.589 .003 . . . . . . 3 DG H2' . 17787 1 18 . 1 1 3 3 DG H2'' H 1 2.750 .003 . 2 . . . . 3 DG H2'' . 17787 1 19 . 1 1 3 3 DG H3' H 1 5.002 .003 . . . . . . 3 DG H3' . 17787 1 20 . 1 1 3 3 DG H4' H 1 4.378 .003 . . . . . . 3 DG H4' . 17787 1 21 . 1 1 3 3 DG H8 H 1 7.875 .003 . 1 . . . . 3 DG H8 . 17787 1 22 . 1 1 4 4 DC H1' H 1 5.930 .003 . . . . . . 4 DC H1' . 17787 1 23 . 1 1 4 4 DC H2' H 1 2.218 .003 . . . . . . 4 DC H2' . 17787 1 24 . 1 1 4 4 DC H2'' H 1 3.133 .003 . 2 . . . . 4 DC H2'' . 17787 1 25 . 1 1 4 4 DC H3' H 1 4.984 .003 . . . . . . 4 DC H3' . 17787 1 26 . 1 1 4 4 DC H4' H 1 4.357 .003 . . . . . . 4 DC H4' . 17787 1 27 . 1 1 4 4 DC H5 H 1 5.436 .003 . 1 . . . . 4 DC H5 . 17787 1 28 . 1 1 4 4 DC H6 H 1 7.501 .003 . 1 . . . . 4 DC H6 . 17787 1 29 . 1 1 5 5 DG H1' H 1 6.115 .003 . . . . . . 5 CDG H1' . 17787 1 30 . 1 1 5 5 DG H2' H 1 2.240 .003 . . . . . . 5 CDG H2' . 17787 1 31 . 1 1 5 5 DG H2'' H 1 2.306 .003 . . . . . . 5 CDG H2'' . 17787 1 32 . 1 1 5 5 DG H3' H 1 5.019 .003 . . . . . . 5 CDG H3' . 17787 1 33 . 1 1 5 5 DG H4' H 1 5.136 .003 . . . . . . 5 CDG H4' . 17787 1 34 . 1 1 5 5 DG H5' H 1 5.503 .003 . . . . . . 5 CDG H5' . 17787 1 35 . 1 1 6 6 DT H1' H 1 5.881 .003 . . . . . . 6 DT H1' . 17787 1 36 . 1 1 6 6 DT H2' H 1 2.254 .003 . . . . . . 6 DT H2' . 17787 1 37 . 1 1 6 6 DT H2'' H 1 2.505 .003 . 2 . . . . 6 DT H2'' . 17787 1 38 . 1 1 6 6 DT H3' H 1 4.864 .003 . . . . . . 6 DT H3' . 17787 1 39 . 1 1 6 6 DT H4' H 1 4.296 .003 . . . . . . 6 DT H4' . 17787 1 40 . 1 1 6 6 DT H6 H 1 7.559 .003 . 1 . . . . 6 DT H6 . 17787 1 41 . 1 1 6 6 DT H71 H 1 1.659 .003 . 1 . . . . 6 DT H7 . 17787 1 42 . 1 1 6 6 DT H72 H 1 1.659 .003 . 1 . . . . 6 DT H7 . 17787 1 43 . 1 1 6 6 DT H73 H 1 1.659 .003 . 1 . . . . 6 DT H7 . 17787 1 44 . 1 1 7 7 DG H1' H 1 6.057 .003 . . . . . . 7 DG H1' . 17787 1 45 . 1 1 7 7 DG H2' H 1 2.675 .003 . . . . . . 7 DG H2' . 17787 1 46 . 1 1 7 7 DG H2'' H 1 2.863 .003 . 2 . . . . 7 DG H2'' . 17787 1 47 . 1 1 7 7 DG H3' H 1 4.975 .003 . . . . . . 7 DG H3' . 17787 1 48 . 1 1 7 7 DG H4' H 1 4.423 .003 . . . . . . 7 DG H4' . 17787 1 49 . 1 1 7 7 DG H8 H 1 7.947 .003 . 1 . . . . 7 DG H8 . 17787 1 50 . 1 1 8 8 DT H1' H 1 6.083 .003 . . . . . . 8 DT H1' . 17787 1 51 . 1 1 8 8 DT H2' H 1 2.195 .003 . . . . . . 8 DT H2' . 17787 1 52 . 1 1 8 8 DT H2'' H 1 2.616 .003 . 2 . . . . 8 DT H2'' . 17787 1 53 . 1 1 8 8 DT H3' H 1 4.900 .003 . . . . . . 8 DT H3' . 17787 1 54 . 1 1 8 8 DT H4' H 1 4.284 .003 . . . . . . 8 DT H4' . 17787 1 55 . 1 1 8 8 DT H6 H 1 7.324 .003 . 1 . . . . 8 DT H6 . 17787 1 56 . 1 1 8 8 DT H71 H 1 1.361 .003 . 1 . . . . 8 DT H7 . 17787 1 57 . 1 1 8 8 DT H72 H 1 1.361 .003 . 1 . . . . 8 DT H7 . 17787 1 58 . 1 1 8 8 DT H73 H 1 1.361 .003 . 1 . . . . 8 DT H7 . 17787 1 59 . 1 1 9 9 DT H1' H 1 6.134 .003 . . . . . . 9 DT H1' . 17787 1 60 . 1 1 9 9 DT H2' H 1 2.181 .003 . . . . . . 9 DT H2' . 17787 1 61 . 1 1 9 9 DT H2'' H 1 2.617 .003 . 2 . . . . 9 DT H2'' . 17787 1 62 . 1 1 9 9 DT H3' H 1 4.903 .003 . . . . . . 9 DT H3' . 17787 1 63 . 1 1 9 9 DT H4' H 1 4.188 .003 . . . . . . 9 DT H4' . 17787 1 64 . 1 1 9 9 DT H6 H 1 7.494 .003 . 1 . . . . 9 DT H6 . 17787 1 65 . 1 1 9 9 DT H71 H 1 1.635 .003 . 1 . . . . 9 DT H7 . 17787 1 66 . 1 1 9 9 DT H72 H 1 1.635 .003 . 1 . . . . 9 DT H7 . 17787 1 67 . 1 1 9 9 DT H73 H 1 1.635 .003 . 1 . . . . 9 DT H7 . 17787 1 68 . 1 1 10 10 DT H1' H 1 5.842 .003 . . . . . . 10 DT H1' . 17787 1 69 . 1 1 10 10 DT H2' H 1 2.020 .003 . . . . . . 10 DT H2' . 17787 1 70 . 1 1 10 10 DT H2'' H 1 2.403 .003 . 2 . . . . 10 DT H2'' . 17787 1 71 . 1 1 10 10 DT H3' H 1 4.910 .003 . . . . . . 10 DT H3' . 17787 1 72 . 1 1 10 10 DT H4' H 1 4.138 .003 . . . . . . 10 DT H4' . 17787 1 73 . 1 1 10 10 DT H6 H 1 7.339 .003 . 1 . . . . 10 DT H6 . 17787 1 74 . 1 1 10 10 DT H71 H 1 1.733 .003 . 1 . . . . 10 DT H7 . 17787 1 75 . 1 1 10 10 DT H72 H 1 1.733 .003 . 1 . . . . 10 DT H7 . 17787 1 76 . 1 1 10 10 DT H73 H 1 1.733 .003 . 1 . . . . 10 DT H7 . 17787 1 77 . 1 1 11 11 DG H1' H 1 6.075 .003 . . . . . . 11 DG H1' . 17787 1 78 . 1 1 11 11 DG H2' H 1 2.733 .003 . . . . . . 11 DG H2' . 17787 1 79 . 1 1 11 11 DG H3' H 1 5.016 .003 . . . . . . 11 DG H3' . 17787 1 80 . 1 1 11 11 DG H4' H 1 4.425 .003 . . . . . . 11 DG H4' . 17787 1 81 . 1 1 11 11 DG H8 H 1 8.001 .003 . 1 . . . . 11 DG H8 . 17787 1 82 . 1 1 12 12 DT H1' H 1 6.264 .003 . . . . . . 12 DT3 H1' . 17787 1 83 . 1 1 12 12 DT H2' H 1 2.264 .003 . . . . . . 12 DT3 H2' . 17787 1 84 . 1 1 12 12 DT H3' H 1 4.564 .003 . . . . . . 12 DT3 H3' . 17787 1 85 . 1 1 12 12 DT H4' H 1 4.104 .003 . . . . . . 12 DT3 H4' . 17787 1 86 . 1 1 12 12 DT H6 H 1 7.431 .003 . 1 . . . . 12 DT3 H6 . 17787 1 87 . 1 1 12 12 DT H71 H 1 1.625 .003 . 1 . . . . 12 DT3 H7 . 17787 1 88 . 1 1 12 12 DT H72 H 1 1.625 .003 . 1 . . . . 12 DT3 H7 . 17787 1 89 . 1 1 12 12 DT H73 H 1 1.625 .003 . 1 . . . . 12 DT3 H7 . 17787 1 90 . 2 2 1 1 DA H1' H 1 6.199 .003 . . . . . B 13 DA H1' . 17787 1 91 . 2 2 1 1 DA H2' H 1 2.625 .003 . . . . . B 13 DA H2' . 17787 1 92 . 2 2 1 1 DA H2'' H 1 2.787 .003 . 2 . . . B 13 DA H2'' . 17787 1 93 . 2 2 1 1 DA H3' H 1 4.851 .003 . . . . . B 13 DA H3' . 17787 1 94 . 2 2 1 1 DA H4' H 1 4.255 .003 . . . . . B 13 DA H4' . 17787 1 95 . 2 2 1 1 DA H8 H 1 8.218 .003 . 1 . . . B 13 DA H8 . 17787 1 96 . 2 2 2 2 DC H1' H 1 5.146 .003 . . . . . B 14 DC H1' . 17787 1 97 . 2 2 2 2 DC H2' H 1 2.036 .003 . . . . . B 14 DC H2' . 17787 1 98 . 2 2 2 2 DC H2'' H 1 2.255 .003 . 2 . . . B 14 DC H2'' . 17787 1 99 . 2 2 2 2 DC H3' H 1 4.806 .003 . . . . . B 14 DC H3' . 17787 1 100 . 2 2 2 2 DC H4' H 1 4.104 .003 . . . . . B 14 DC H4' . 17787 1 101 . 2 2 2 2 DC H5 H 1 5.477 .003 . 1 . . . B 14 DC H5 . 17787 1 102 . 2 2 2 2 DC H6 H 1 7.423 .003 . 1 . . . B 14 DC H6 . 17787 1 103 . 2 2 3 3 DA H1' H 1 5.789 .003 . . . . . B 15 DA H1' . 17787 1 104 . 2 2 3 3 DA H2' H 1 2.767 .003 . . . . . B 15 DA H2' . 17787 1 105 . 2 2 3 3 DA H2'' H 1 2.870 .003 . 2 . . . B 15 DA H2'' . 17787 1 106 . 2 2 3 3 DA H3' H 1 5.065 .003 . . . . . B 15 DA H3' . 17787 1 107 . 2 2 3 3 DA H4' H 1 4.388 .003 . . . . . B 15 DA H4' . 17787 1 108 . 2 2 3 3 DA H8 H 1 8.237 .003 . 1 . . . B 15 DA H8 . 17787 1 109 . 2 2 4 4 DA H1' H 1 5.891 .003 . . . . . B 16 DA H1' . 17787 1 110 . 2 2 4 4 DA H2' H 1 2.669 .003 . . . . . B 16 DA H2' . 17787 1 111 . 2 2 4 4 DA H2'' H 1 2.864 .003 . 2 . . . B 16 DA H2'' . 17787 1 112 . 2 2 4 4 DA H3' H 1 5.071 .003 . . . . . B 16 DA H3' . 17787 1 113 . 2 2 4 4 DA H4' H 1 4.460 .003 . . . . . B 16 DA H4' . 17787 1 114 . 2 2 4 4 DA H8 H 1 8.146 .003 . 1 . . . B 16 DA H8 . 17787 1 115 . 2 2 5 5 DA H1' H 1 6.025 .003 . . . . . B 17 DA H1' . 17787 1 116 . 2 2 5 5 DA H2' H 1 2.507 .003 . . . . . B 17 DA H2' . 17787 1 117 . 2 2 5 5 DA H2'' H 1 2.788 .003 . 2 . . . B 17 DA H2'' . 17787 1 118 . 2 2 5 5 DA H3' H 1 4.982 .003 . . . . . B 17 DA H3' . 17787 1 119 . 2 2 5 5 DA H4' H 1 4.428 .003 . . . . . B 17 DA H4' . 17787 1 120 . 2 2 5 5 DA H8 H 1 8.041 .003 . 1 . . . B 17 DA H8 . 17787 1 121 . 2 2 6 6 DC H1' H 1 5.470 .003 . . . . . B 18 DC H1' . 17787 1 122 . 2 2 6 6 DC H2' H 1 1.644 .003 . . . . . B 18 DC H2' . 17787 1 123 . 2 2 6 6 DC H2'' H 1 2.172 .003 . 2 . . . B 18 DC H2'' . 17787 1 124 . 2 2 6 6 DC H3' H 1 4.711 .003 . . . . . B 18 DC H3' . 17787 1 125 . 2 2 6 6 DC H4' H 1 4.072 .003 . . . . . B 18 DC H4' . 17787 1 126 . 2 2 6 6 DC H5 H 1 5.136 .003 . 1 . . . B 18 DC H5 . 17787 1 127 . 2 2 6 6 DC H6 H 1 7.060 .003 . 1 . . . B 18 DC H6 . 17787 1 128 . 2 2 7 7 DA H1' H 1 5.905 .003 . . . . . B 19 DA H1' . 17787 1 129 . 2 2 7 7 DA H2' H 1 2.364 .003 . . . . . B 19 DA H2' . 17787 1 130 . 2 2 7 7 DA H2'' H 1 2.604 .003 . 2 . . . B 19 DA H2'' . 17787 1 131 . 2 2 7 7 DA H3' H 1 4.916 .003 . . . . . B 19 DA H3' . 17787 1 132 . 2 2 7 7 DA H4' H 1 4.268 .003 . . . . . B 19 DA H4' . 17787 1 133 . 2 2 7 7 DA H8 H 1 7.814 .003 . 1 . . . B 19 DA H8 . 17787 1 134 . 2 2 8 8 DA H1' H 1 5.826 .003 . . . . . B 20 DA H1' . 17787 1 135 . 2 2 8 8 DA H2' H 1 2.312 .003 . . . . . B 20 DA H2' . 17787 1 136 . 2 2 8 8 DA H2'' H 1 2.417 .003 . 2 . . . B 20 DA H2'' . 17787 1 137 . 2 2 8 8 DA H3' H 1 4.919 .003 . . . . . B 20 DA H3' . 17787 1 138 . 2 2 8 8 DA H4' H 1 4.236 .003 . . . . . B 20 DA H4' . 17787 1 139 . 2 2 8 8 DA H8 H 1 7.751 .003 . 1 . . . B 20 DA H8 . 17787 1 140 . 2 2 9 9 DG H1' H 1 5.831 .003 . . . . . B 21 DG H1' . 17787 1 141 . 2 2 9 9 DG H2' H 1 2.606 .003 . . . . . B 21 DG H2' . 17787 1 142 . 2 2 9 9 DG H2'' H 1 2.721 .003 . 2 . . . B 21 DG H2'' . 17787 1 143 . 2 2 9 9 DG H3' H 1 4.921 .003 . . . . . B 21 DG H3' . 17787 1 144 . 2 2 9 9 DG H4' H 1 4.373 .003 . . . . . B 21 DG H4' . 17787 1 145 . 2 2 9 9 DG H8 H 1 7.825 .003 . 1 . . . B 21 DG H8 . 17787 1 146 . 2 2 10 10 DC H1' H 1 5.623 .003 . . . . . B 22 DC H1' . 17787 1 147 . 2 2 10 10 DC H2' H 1 2.083 .003 . . . . . B 22 DC H2' . 17787 1 148 . 2 2 10 10 DC H2'' H 1 2.406 .003 . 2 . . . B 22 DC H2'' . 17787 1 149 . 2 2 10 10 DC H3' H 1 4.814 .003 . . . . . B 22 DC H3' . 17787 1 150 . 2 2 10 10 DC H4' H 1 4.196 .003 . . . . . B 22 DC H4' . 17787 1 151 . 2 2 10 10 DC H5 H 1 5.333 .003 . 1 . . . B 22 DC H5 . 17787 1 152 . 2 2 10 10 DC H6 H 1 7.360 .003 . 1 . . . B 22 DC H6 . 17787 1 153 . 2 2 11 11 DA H1' H 1 6.282 .003 . . . . . B 23 DA H1' . 17787 1 154 . 2 2 11 11 DA H2' H 1 2.690 .003 . . . . . B 23 DA H2' . 17787 1 155 . 2 2 11 11 DA H2'' H 1 2.905 .003 . 2 . . . B 23 DA H2'' . 17787 1 156 . 2 2 11 11 DA H3' H 1 5.023 .003 . . . . . B 23 DA H3' . 17787 1 157 . 2 2 11 11 DA H4' H 1 4.406 .003 . . . . . B 23 DA H4' . 17787 1 158 . 2 2 11 11 DA H8 H 1 8.275 .003 . 1 . . . B 23 DA H8 . 17787 1 159 . 2 2 12 12 DC H1' H 1 6.105 .003 . . . . . B 24 DC H1' . 17787 1 160 . 2 2 12 12 DC H2' H 1 2.133 .003 . . . . . B 24 DC H2' . 17787 1 161 . 2 2 12 12 DC H3' H 1 4.500 .003 . . . . . B 24 DC H3' . 17787 1 162 . 2 2 12 12 DC H4' H 1 4.037 .003 . . . . . B 24 DC H4' . 17787 1 163 . 2 2 12 12 DC H5 H 1 5.387 .003 . 1 . . . B 24 DC H5 . 17787 1 164 . 2 2 12 12 DC H6 H 1 7.386 .003 . 1 . . . B 24 DC H6 . 17787 1 stop_ save_