################################### # 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 19863 _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_condition_AG(7-deaza)G _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 COSY' . . . 19863 1 2 '2D 1H-1H NOESY' . . . 19863 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 1 $AMBER . . 19863 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 5.749 0.01 . 1 . . . . . 1 DC H1' . 19863 1 2 . 1 1 1 1 DC H2' H 1 2.039 0.01 . 1 . . . . . 1 DC H2' . 19863 1 3 . 1 1 1 1 DC H2'' H 1 2.427 0.01 . 1 . . . . . 1 DC H2'' . 19863 1 4 . 1 1 1 1 DC H3' H 1 4.562 0.01 . 1 . . . . . 1 DC H3' . 19863 1 5 . 1 1 1 1 DC H5 H 1 5.819 0.01 . 1 . . . . . 1 DC H5 . 19863 1 6 . 1 1 1 1 DC H6 H 1 7.751 0.01 . 1 . . . . . 1 DC H6 . 19863 1 7 . 1 1 2 2 DT H1' H 1 5.406 0.01 . 1 . . . . . 2 DT H1' . 19863 1 8 . 1 1 2 2 DT H2' H 1 2.000 0.01 . 1 . . . . . 2 DT H2' . 19863 1 9 . 1 1 2 2 DT H2'' H 1 2.220 0.01 . 1 . . . . . 2 DT H2'' . 19863 1 10 . 1 1 2 2 DT H3' H 1 4.762 0.01 . 1 . . . . . 2 DT H3' . 19863 1 11 . 1 1 2 2 DT H6 H 1 7.449 0.01 . 1 . . . . . 2 DT H6 . 19863 1 12 . 1 1 2 2 DT H71 H 1 1.605 0.01 . 1 . . . . . 2 DT H7 . 19863 1 13 . 1 1 2 2 DT H72 H 1 1.605 0.01 . 1 . . . . . 2 DT H7 . 19863 1 14 . 1 1 2 2 DT H73 H 1 1.605 0.01 . 1 . . . . . 2 DT H7 . 19863 1 15 . 1 1 3 3 DA H1' H 1 5.850 0.01 . 1 . . . . . 3 DA H1' . 19863 1 16 . 1 1 3 3 DA H2' H 1 2.549 0.01 . 1 . . . . . 3 DA H2' . 19863 1 17 . 1 1 3 3 DA H2'' H 1 2.683 0.01 . 1 . . . . . 3 DA H2'' . 19863 1 18 . 1 1 3 3 DA H3' H 1 4.978 0.01 . 1 . . . . . 3 DA H3' . 19863 1 19 . 1 1 3 3 DA H8 H 1 8.047 0.01 . 1 . . . . . 3 DA H8 . 19863 1 20 . 1 1 4 4 DA H1' H 1 5.908 0.01 . 1 . . . . . 4 DA H1' . 19863 1 21 . 1 1 4 4 DA H2 H 1 7.491 0.01 . 1 . . . . . 4 DA H2 . 19863 1 22 . 1 1 4 4 DA H2' H 1 2.610 0.01 . 1 . . . . . 4 DA H2' . 19863 1 23 . 1 1 4 4 DA H2'' H 1 2.746 0.01 . 1 . . . . . 4 DA H2'' . 19863 1 24 . 1 1 4 4 DA H3' H 1 4.976 0.01 . 1 . . . . . 4 DA H3' . 19863 1 25 . 1 1 4 4 DA H8 H 1 8.111 0.01 . 1 . . . . . 4 DA H8 . 19863 1 26 . 1 1 5 5 FAG H1' H 1 5.844 0.01 . 1 . . . . . 5 FAG H1' . 19863 1 27 . 1 1 5 5 FAG H2' H 1 1.847 0.01 . 1 . . . . . 5 FAG H2' . 19863 1 28 . 1 1 5 5 FAG H2'' H 1 2.093 0.01 . 1 . . . . . 5 FAG H2'' . 19863 1 29 . 1 1 5 5 FAG H3' H 1 4.488 0.01 . 1 . . . . . 5 FAG H3' . 19863 1 30 . 1 1 5 5 FAG H5 H 1 5.732 0.01 . 1 . . . . . 5 FAG H5 . 19863 1 31 . 1 1 5 5 FAG H6A H 1 6.183 0.01 . 1 . . . . . 5 FAG H6A . 19863 1 32 . 1 1 5 5 FAG H7 H 1 3.486 0.01 . 1 . . . . . 5 FAG H7 . 19863 1 33 . 1 1 5 5 FAG H8 H 1 7.714 0.01 . 1 . . . . . 5 FAG H8 . 19863 1 34 . 1 1 5 5 FAG H8A H 1 6.181 0.01 . 1 . . . . . 5 FAG H8A . 19863 1 35 . 1 1 5 5 FAG H9 H 1 4.630 0.01 . 1 . . . . . 5 FAG H9 . 19863 1 36 . 1 1 5 5 FAG H9A H 1 3.609 0.01 . 1 . . . . . 5 FAG H9A . 19863 1 37 . 1 1 6 6 7GU H1' H 1 6.072 0.01 . 1 . . . . . 6 7GU H1' . 19863 1 38 . 1 1 6 6 7GU H2' H 1 2.463 0.01 . 1 . . . . . 6 7GU H2' . 19863 1 39 . 1 1 6 6 7GU H2'' H 1 2.547 0.01 . 1 . . . . . 6 7GU H2'' . 19863 1 40 . 1 1 6 6 7GU H8 H 1 6.802 0.01 . 1 . . . . . 6 7GU H8 . 19863 1 41 . 1 1 6 6 7GU H9 H 1 4.910 0.01 . 1 . . . . . 6 7GU H9 . 19863 1 42 . 1 1 7 7 DT H1' H 1 6.071 0.01 . 1 . . . . . 7 DT H1' . 19863 1 43 . 1 1 7 7 DT H2' H 1 2.120 0.01 . 1 . . . . . 7 DT H2' . 19863 1 44 . 1 1 7 7 DT H2'' H 1 2.508 0.01 . 1 . . . . . 7 DT H2'' . 19863 1 45 . 1 1 7 7 DT H3' H 1 4.829 0.01 . 1 . . . . . 7 DT H3' . 19863 1 46 . 1 1 7 7 DT H6 H 1 7.210 0.01 . 1 . . . . . 7 DT H6 . 19863 1 47 . 1 1 7 7 DT H71 H 1 1.182 0.01 . 1 . . . . . 7 DT H7 . 19863 1 48 . 1 1 7 7 DT H72 H 1 1.182 0.01 . 1 . . . . . 7 DT H7 . 19863 1 49 . 1 1 7 7 DT H73 H 1 1.182 0.01 . 1 . . . . . 7 DT H7 . 19863 1 50 . 1 1 8 8 DT H1' H 1 6.023 0.01 . 1 . . . . . 8 DT H1' . 19863 1 51 . 1 1 8 8 DT H2' H 1 1.988 0.01 . 1 . . . . . 8 DT H2' . 19863 1 52 . 1 1 8 8 DT H2'' H 1 2.381 0.01 . 1 . . . . . 8 DT H2'' . 19863 1 53 . 1 1 8 8 DT H3' H 1 4.805 0.01 . 1 . . . . . 8 DT H3' . 19863 1 54 . 1 1 8 8 DT H6 H 1 7.343 0.01 . 1 . . . . . 8 DT H6 . 19863 1 55 . 1 1 8 8 DT H71 H 1 1.556 0.01 . 1 . . . . . 8 DT H7 . 19863 1 56 . 1 1 8 8 DT H72 H 1 1.556 0.01 . 1 . . . . . 8 DT H7 . 19863 1 57 . 1 1 8 8 DT H73 H 1 1.556 0.01 . 1 . . . . . 8 DT H7 . 19863 1 58 . 1 1 9 9 DC H1' H 1 5.607 0.01 . 1 . . . . . 9 DC H1' . 19863 1 59 . 1 1 9 9 DC H2' H 1 1.950 0.01 . 1 . . . . . 9 DC H2' . 19863 1 60 . 1 1 9 9 DC H2'' H 1 2.212 0.01 . 1 . . . . . 9 DC H2'' . 19863 1 61 . 1 1 9 9 DC H3' H 1 4.749 0.01 . 1 . . . . . 9 DC H3' . 19863 1 62 . 1 1 9 9 DC H5 H 1 5.691 0.01 . 1 . . . . . 9 DC H5 . 19863 1 63 . 1 1 9 9 DC H6 H 1 7.451 0.01 . 1 . . . . . 9 DC H6 . 19863 1 64 . 1 1 10 10 DA H1' H 1 6.272 0.01 . 1 . . . . . 10 DA H1' . 19863 1 65 . 1 1 10 10 DA H2' H 1 2.651 0.01 . 1 . . . . . 10 DA H2' . 19863 1 66 . 1 1 10 10 DA H2'' H 1 2.388 0.01 . 1 . . . . . 10 DA H2'' . 19863 1 67 . 1 1 10 10 DA H3' H 1 4.648 0.01 . 1 . . . . . 10 DA H3' . 19863 1 68 . 1 1 10 10 DA H8 H 1 8.218 0.01 . 1 . . . . . 10 DA H8 . 19863 1 69 . 2 2 1 1 DT H1' H 1 5.677 0.01 . 1 . . . . B 11 DT H1' . 19863 1 70 . 2 2 1 1 DT H2' H 1 1.642 0.01 . 1 . . . . B 11 DT H2' . 19863 1 71 . 2 2 1 1 DT H2'' H 1 2.094 0.01 . 1 . . . . B 11 DT H2'' . 19863 1 72 . 2 2 1 1 DT H3' H 1 4.527 0.01 . 1 . . . . B 11 DT H3' . 19863 1 73 . 2 2 1 1 DT H6 H 1 7.286 0.01 . 1 . . . . B 11 DT H6 . 19863 1 74 . 2 2 1 1 DT H71 H 1 1.550 0.01 . 1 . . . . B 11 DT H7 . 19863 1 75 . 2 2 1 1 DT H72 H 1 1.550 0.01 . 1 . . . . B 11 DT H7 . 19863 1 76 . 2 2 1 1 DT H73 H 1 1.550 0.01 . 1 . . . . B 11 DT H7 . 19863 1 77 . 2 2 2 2 DG H1' H 1 5.202 0.01 . 1 . . . . B 12 DG H1' . 19863 1 78 . 2 2 2 2 DG H2' H 1 2.646 0.01 . 1 . . . . B 12 DG H2' . 19863 1 79 . 2 2 2 2 DG H2'' H 1 2.659 0.01 . 1 . . . . B 12 DG H2'' . 19863 1 80 . 2 2 2 2 DG H8 H 1 7.900 0.01 . 1 . . . . B 12 DG H8 . 19863 1 81 . 2 2 3 3 DA H1' H 1 5.847 0.01 . 1 . . . . B 13 DA H1' . 19863 1 82 . 2 2 3 3 DA H2' H 1 2.676 0.01 . 1 . . . . B 13 DA H2' . 19863 1 83 . 2 2 3 3 DA H2'' H 1 2.798 0.01 . 1 . . . . B 13 DA H2'' . 19863 1 84 . 2 2 3 3 DA H3' H 1 4.997 0.01 . 1 . . . . B 13 DA H3' . 19863 1 85 . 2 2 3 3 DA H8 H 1 8.154 0.01 . 1 . . . . B 13 DA H8 . 19863 1 86 . 2 2 4 4 DA H1' H 1 6.086 0.01 . 1 . . . . B 14 DA H1' . 19863 1 87 . 2 2 4 4 DA H2' H 1 2.529 0.01 . 1 . . . . B 14 DA H2' . 19863 1 88 . 2 2 4 4 DA H2'' H 1 2.762 0.01 . 1 . . . . B 14 DA H2'' . 19863 1 89 . 2 2 4 4 DA H3' H 1 4.917 0.01 . 1 . . . . B 14 DA H3' . 19863 1 90 . 2 2 4 4 DA H8 H 1 8.050 0.01 . 1 . . . . B 14 DA H8 . 19863 1 91 . 2 2 5 5 DC H1' H 1 5.652 0.01 . 1 . . . . B 15 DC H1' . 19863 1 92 . 2 2 5 5 DC H2' H 1 1.821 0.01 . 1 . . . . B 15 DC H2' . 19863 1 93 . 2 2 5 5 DC H2'' H 1 2.347 0.01 . 1 . . . . B 15 DC H2'' . 19863 1 94 . 2 2 5 5 DC H3' H 1 4.619 0.01 . 1 . . . . B 15 DC H3' . 19863 1 95 . 2 2 5 5 DC H5 H 1 4.923 0.01 . 1 . . . . B 15 DC H5 . 19863 1 96 . 2 2 5 5 DC H6 H 1 7.000 0.01 . 1 . . . . B 15 DC H6 . 19863 1 97 . 2 2 6 6 DC H1' H 1 5.853 0.01 . 1 . . . . B 16 DC H1' . 19863 1 98 . 2 2 6 6 DC H2' H 1 2.193 0.01 . 1 . . . . B 16 DC H2' . 19863 1 99 . 2 2 6 6 DC H2'' H 1 2.260 0.01 . 1 . . . . B 16 DC H2'' . 19863 1 100 . 2 2 6 6 DC H3' H 1 4.794 0.01 . 1 . . . . B 16 DC H3' . 19863 1 101 . 2 2 6 6 DC H5 H 1 5.407 0.01 . 1 . . . . B 16 DC H5 . 19863 1 102 . 2 2 6 6 DC H6 H 1 7.372 0.01 . 1 . . . . B 16 DC H6 . 19863 1 103 . 2 2 7 7 DT H1' H 1 5.935 0.01 . 1 . . . . B 17 DT H1' . 19863 1 104 . 2 2 7 7 DT H2' H 1 2.346 0.01 . 1 . . . . B 17 DT H2' . 19863 1 105 . 2 2 7 7 DT H2'' H 1 2.444 0.01 . 1 . . . . B 17 DT H2'' . 19863 1 106 . 2 2 7 7 DT H3' H 1 4.774 0.01 . 1 . . . . B 17 DT H3' . 19863 1 107 . 2 2 7 7 DT H6 H 1 7.571 0.01 . 1 . . . . B 17 DT H6 . 19863 1 108 . 2 2 7 7 DT H71 H 1 1.748 0.01 . 1 . . . . B 17 DT H7 . 19863 1 109 . 2 2 7 7 DT H72 H 1 1.748 0.01 . 1 . . . . B 17 DT H7 . 19863 1 110 . 2 2 7 7 DT H73 H 1 1.748 0.01 . 1 . . . . B 17 DT H7 . 19863 1 111 . 2 2 8 8 DT H1' H 1 5.465 0.01 . 1 . . . . B 18 DT H1' . 19863 1 112 . 2 2 8 8 DT H2' H 1 2.021 0.01 . 1 . . . . B 18 DT H2' . 19863 1 113 . 2 2 8 8 DT H2'' H 1 2.278 0.01 . 1 . . . . B 18 DT H2'' . 19863 1 114 . 2 2 8 8 DT H3' H 1 4.776 0.01 . 1 . . . . B 18 DT H3' . 19863 1 115 . 2 2 8 8 DT H6 H 1 7.409 0.01 . 1 . . . . B 18 DT H6 . 19863 1 116 . 2 2 8 8 DT H71 H 1 1.641 0.01 . 1 . . . . B 18 DT H7 . 19863 1 117 . 2 2 8 8 DT H72 H 1 1.641 0.01 . 1 . . . . B 18 DT H7 . 19863 1 118 . 2 2 8 8 DT H73 H 1 1.641 0.01 . 1 . . . . B 18 DT H7 . 19863 1 119 . 2 2 9 9 DA H1' H 1 6.020 0.01 . 1 . . . . B 19 DA H1' . 19863 1 120 . 2 2 9 9 DA H2' H 1 2.683 0.01 . 1 . . . . B 19 DA H2' . 19863 1 121 . 2 2 9 9 DA H2'' H 1 2.830 0.01 . 1 . . . . B 19 DA H2'' . 19863 1 122 . 2 2 9 9 DA H3' H 1 4.988 0.01 . 1 . . . . B 19 DA H3' . 19863 1 123 . 2 2 9 9 DA H8 H 1 8.204 0.01 . 1 . . . . B 19 DA H8 . 19863 1 124 . 2 2 10 10 DG H1' H 1 5.932 0.01 . 1 . . . . B 20 DG H1' . 19863 1 125 . 2 2 10 10 DG H2' H 1 2.367 0.01 . 1 . . . . B 20 DG H2' . 19863 1 126 . 2 2 10 10 DG H2'' H 1 2.189 0.01 . 1 . . . . B 20 DG H2'' . 19863 1 127 . 2 2 10 10 DG H3' H 1 4.566 0.01 . 1 . . . . B 20 DG H3' . 19863 1 128 . 2 2 10 10 DG H8 H 1 7.662 0.01 . 1 . . . . B 20 DG H8 . 19863 1 stop_ save_