################################### # 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 19862 _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_AGC_major_isomer _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' . . . 19862 1 2 '2D 1H-1H NOESY' . . . 19862 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 5.747 0.01 . 1 . . . . A 1 DC H1' . 19862 1 2 . 1 1 1 1 DC H2' H 1 2.080 0.01 . 1 . . . . A 1 DC H2' . 19862 1 3 . 1 1 1 1 DC H2'' H 1 2.463 0.01 . 1 . . . . A 1 DC H2'' . 19862 1 4 . 1 1 1 1 DC H3' H 1 4.586 0.01 . 1 . . . . A 1 DC H3' . 19862 1 5 . 1 1 1 1 DC H5 H 1 5.808 0.01 . 1 . . . . A 1 DC H5 . 19862 1 6 . 1 1 1 1 DC H6 H 1 7.754 0.01 . 1 . . . . A 1 DC H6 . 19862 1 7 . 1 1 2 2 DT H1' H 1 5.465 0.01 . 1 . . . . A 2 DT H1' . 19862 1 8 . 1 1 2 2 DT H2' H 1 2.043 0.01 . 1 . . . . A 2 DT H2' . 19862 1 9 . 1 1 2 2 DT H2'' H 1 2.282 0.01 . 1 . . . . A 2 DT H2'' . 19862 1 10 . 1 1 2 2 DT H3' H 1 4.805 0.01 . 1 . . . . A 2 DT H3' . 19862 1 11 . 1 1 2 2 DT H6 H 1 7.486 0.01 . 1 . . . . A 2 DT H6 . 19862 1 12 . 1 1 2 2 DT H71 H 1 1.638 0.01 . 1 . . . . A 2 DT H7 . 19862 1 13 . 1 1 2 2 DT H72 H 1 1.638 0.01 . 1 . . . . A 2 DT H7 . 19862 1 14 . 1 1 2 2 DT H73 H 1 1.638 0.01 . 1 . . . . A 2 DT H7 . 19862 1 15 . 1 1 3 3 DA H1' H 1 5.906 0.01 . 1 . . . . A 3 DA H1' . 19862 1 16 . 1 1 3 3 DA H2 H 1 7.275 0.01 . 1 . . . . A 3 DA H2 . 19862 1 17 . 1 1 3 3 DA H2' H 1 2.602 0.01 . 1 . . . . A 3 DA H2' . 19862 1 18 . 1 1 3 3 DA H2'' H 1 2.765 0.01 . 1 . . . . A 3 DA H2'' . 19862 1 19 . 1 1 3 3 DA H8 H 1 8.092 0.01 . 1 . . . . A 3 DA H8 . 19862 1 20 . 1 1 4 4 DA H1' H 1 5.986 0.01 . 1 . . . . A 4 DA H1' . 19862 1 21 . 1 1 4 4 DA H2 H 1 7.554 0.01 . 1 . . . . A 4 DA H2 . 19862 1 22 . 1 1 4 4 DA H2' H 1 2.681 0.01 . 1 . . . . A 4 DA H2' . 19862 1 23 . 1 1 4 4 DA H2'' H 1 2.837 0.01 . 1 . . . . A 4 DA H2'' . 19862 1 24 . 1 1 4 4 DA H3' H 1 5.042 0.01 . 1 . . . . A 4 DA H3' . 19862 1 25 . 1 1 4 4 DA H8 H 1 8.181 0.01 . 1 . . . . A 4 DA H8 . 19862 1 26 . 1 1 5 5 FAG H1' H 1 5.318 0.01 . 1 . . . . A 5 FAG H1' . 19862 1 27 . 1 1 5 5 FAG H2'1 H 1 1.916 0.01 . 1 . . . . A 5 FAG H2'1 . 19862 1 28 . 1 1 5 5 FAG H2'2 H 1 2.009 0.01 . 1 . . . . A 5 FAG H2'2 . 19862 1 29 . 1 1 5 5 FAG H2A1 H 1 1.771 0.01 . 1 . . . . A 5 FAG H2A1 . 19862 1 30 . 1 1 5 5 FAG H2A2 H 1 1.880 0.01 . 1 . . . . A 5 FAG H2A2 . 19862 1 31 . 1 1 5 5 FAG H3' H 1 4.488 0.01 . 1 . . . . A 5 FAG H3' . 19862 1 32 . 1 1 5 5 FAG H31 H 1 2.579 0.01 . 1 . . . . A 5 FAG H31 . 19862 1 33 . 1 1 5 5 FAG H32 H 1 2.873 0.01 . 1 . . . . A 5 FAG H32 . 19862 1 34 . 1 1 5 5 FAG H5B H 1 5.802 0.01 . 1 . . . . A 5 FAG H5B . 19862 1 35 . 1 1 5 5 FAG H6A H 1 6.200 0.01 . 1 . . . . A 5 FAG H6A . 19862 1 36 . 1 1 5 5 FAG H7 H 1 3.572 0.01 . 1 . . . . A 5 FAG H7 . 19862 1 37 . 1 1 5 5 FAG H8 H 1 8.350 0.01 . 1 . . . . A 5 FAG H8 . 19862 1 38 . 1 1 5 5 FAG H8A H 1 5.723 0.01 . 1 . . . . A 5 FAG H8A . 19862 1 39 . 1 1 5 5 FAG H9 H 1 4.841 0.01 . 1 . . . . A 5 FAG H9 . 19862 1 40 . 1 1 5 5 FAG H9A H 1 3.700 0.01 . 1 . . . . A 5 FAG H9A . 19862 1 41 . 1 1 6 6 DC H1' H 1 6.108 0.01 . 1 . . . . A 6 DC H1' . 19862 1 42 . 1 1 6 6 DC H2' H 1 2.183 0.01 . 1 . . . . A 6 DC H2' . 19862 1 43 . 1 1 6 6 DC H2'' H 1 2.506 0.01 . 1 . . . . A 6 DC H2'' . 19862 1 44 . 1 1 6 6 DC H5 H 1 5.480 0.01 . 1 . . . . A 6 DC H5 . 19862 1 45 . 1 1 6 6 DC H6 H 1 7.458 0.01 . 1 . . . . A 6 DC H6 . 19862 1 46 . 1 1 7 7 DT H1' H 1 6.068 0.01 . 1 . . . . A 7 DT H1' . 19862 1 47 . 1 1 7 7 DT H2' H 1 2.181 0.01 . 1 . . . . A 7 DT H2' . 19862 1 48 . 1 1 7 7 DT H2'' H 1 2.574 0.01 . 1 . . . . A 7 DT H2'' . 19862 1 49 . 1 1 7 7 DT H6 H 1 7.446 0.01 . 1 . . . . A 7 DT H6 . 19862 1 50 . 1 1 7 7 DT H71 H 1 1.568 0.01 . 1 . . . . A 7 DT H7 . 19862 1 51 . 1 1 7 7 DT H72 H 1 1.568 0.01 . 1 . . . . A 7 DT H7 . 19862 1 52 . 1 1 7 7 DT H73 H 1 1.568 0.01 . 1 . . . . A 7 DT H7 . 19862 1 53 . 1 1 8 8 DT H1' H 1 6.035 0.01 . 1 . . . . A 8 DT H1' . 19862 1 54 . 1 1 8 8 DT H2' H 1 2.025 0.01 . 1 . . . . A 8 DT H2' . 19862 1 55 . 1 1 8 8 DT H2'' H 1 2.407 0.01 . 1 . . . . A 8 DT H2'' . 19862 1 56 . 1 1 8 8 DT H3' H 1 4.846 0.01 . 1 . . . . A 8 DT H3' . 19862 1 57 . 1 1 8 8 DT H6 H 1 7.413 0.01 . 1 . . . . A 8 DT H6 . 19862 1 58 . 1 1 8 8 DT H71 H 1 1.679 0.01 . 1 . . . . A 8 DT H7 . 19862 1 59 . 1 1 8 8 DT H72 H 1 1.679 0.01 . 1 . . . . A 8 DT H7 . 19862 1 60 . 1 1 8 8 DT H73 H 1 1.679 0.01 . 1 . . . . A 8 DT H7 . 19862 1 61 . 1 1 9 9 DC H1' H 1 5.635 0.01 . 1 . . . . A 9 DC H1' . 19862 1 62 . 1 1 9 9 DC H2' H 1 2.020 0.01 . 1 . . . . A 9 DC H2' . 19862 1 63 . 1 1 9 9 DC H2'' H 1 2.263 0.01 . 1 . . . . A 9 DC H2'' . 19862 1 64 . 1 1 9 9 DC H3' H 1 4.790 0.01 . 1 . . . . A 9 DC H3' . 19862 1 65 . 1 1 9 9 DC H5 H 1 5.750 0.01 . 1 . . . . A 9 DC H5 . 19862 1 66 . 1 1 9 9 DC H6 H 1 7.493 0.01 . 1 . . . . A 9 DC H6 . 19862 1 67 . 1 1 10 10 DA H1' H 1 6.296 0.01 . 1 . . . . A 10 DA H1' . 19862 1 68 . 1 1 10 10 DA H2 H 1 7.759 0.01 . 1 . . . . A 10 DA H2 . 19862 1 69 . 1 1 10 10 DA H2' H 1 2.687 0.01 . 1 . . . . A 10 DA H2' . 19862 1 70 . 1 1 10 10 DA H2'' H 1 2.439 0.01 . 1 . . . . A 10 DA H2'' . 19862 1 71 . 1 1 10 10 DA H3' H 1 4.686 0.01 . 1 . . . . A 10 DA H3' . 19862 1 72 . 1 1 10 10 DA H8 H 1 8.241 0.01 . 1 . . . . A 10 DA H8 . 19862 1 73 . 2 2 1 1 DT H1' H 1 5.719 0.01 . 1 . . . . . 11 DT H1' . 19862 1 74 . 2 2 1 1 DT H2' H 1 1.708 0.01 . 1 . . . . . 11 DT H2' . 19862 1 75 . 2 2 1 1 DT H2'' H 1 2.148 0.01 . 1 . . . . . 11 DT H2'' . 19862 1 76 . 2 2 1 1 DT H3' H 1 4.575 0.01 . 1 . . . . . 11 DT H3' . 19862 1 77 . 2 2 1 1 DT H6 H 1 7.318 0.01 . 1 . . . . . 11 DT H6 . 19862 1 78 . 2 2 1 1 DT H71 H 1 1.572 0.01 . 1 . . . . . 11 DT H7 . 19862 1 79 . 2 2 1 1 DT H72 H 1 1.572 0.01 . 1 . . . . . 11 DT H7 . 19862 1 80 . 2 2 1 1 DT H73 H 1 1.572 0.01 . 1 . . . . . 11 DT H7 . 19862 1 81 . 2 2 2 2 DG H1' H 1 5.276 0.01 . 1 . . . . . 12 DG H1' . 19862 1 82 . 2 2 2 2 DG H2' H 1 2.696 0.01 . 1 . . . . . 12 DG H2' . 19862 1 83 . 2 2 2 2 DG H2'' H 1 2.732 0.01 . 1 . . . . . 12 DG H2'' . 19862 1 84 . 2 2 2 2 DG H8 H 1 7.949 0.01 . 1 . . . . . 12 DG H8 . 19862 1 85 . 2 2 3 3 DA H1' H 1 5.827 0.01 . 1 . . . . . 13 DA H1' . 19862 1 86 . 2 2 3 3 DA H2 H 1 7.320 0.01 . 1 . . . . . 13 DA H2 . 19862 1 87 . 2 2 3 3 DA H2' H 1 2.721 0.01 . 1 . . . . . 13 DA H2' . 19862 1 88 . 2 2 3 3 DA H2'' H 1 2.838 0.01 . 1 . . . . . 13 DA H2'' . 19862 1 89 . 2 2 3 3 DA H3' H 1 5.037 0.01 . 1 . . . . . 13 DA H3' . 19862 1 90 . 2 2 3 3 DA H8 H 1 8.189 0.01 . 1 . . . . . 13 DA H8 . 19862 1 91 . 2 2 4 4 DA H1' H 1 5.976 0.01 . 1 . . . . . 14 DA H1' . 19862 1 92 . 2 2 4 4 DA H2 H 1 7.553 0.01 . 1 . . . . . 14 DA H2 . 19862 1 93 . 2 2 4 4 DA H2' H 1 2.559 0.01 . 1 . . . . . 14 DA H2' . 19862 1 94 . 2 2 4 4 DA H2'' H 1 2.801 0.01 . 1 . . . . . 14 DA H2'' . 19862 1 95 . 2 2 4 4 DA H3' H 1 5.001 0.01 . 1 . . . . . 14 DA H3' . 19862 1 96 . 2 2 4 4 DA H8 H 1 7.993 0.01 . 1 . . . . . 14 DA H8 . 19862 1 97 . 2 2 5 5 DG H1' H 1 5.759 0.01 . 1 . . . . . 15 DG H1' . 19862 1 98 . 2 2 5 5 DG H2' H 1 2.323 0.01 . 1 . . . . . 15 DG H2' . 19862 1 99 . 2 2 5 5 DG H2'' H 1 2.688 0.01 . 1 . . . . . 15 DG H2'' . 19862 1 100 . 2 2 5 5 DG H8 H 1 7.425 0.01 . 1 . . . . . 15 DG H8 . 19862 1 101 . 2 2 6 6 DC H1' H 1 5.726 0.01 . 1 . . . . . 16 DC H1' . 19862 1 102 . 2 2 6 6 DC H2' H 1 2.118 0.01 . 1 . . . . . 16 DC H2' . 19862 1 103 . 2 2 6 6 DC H2'' H 1 2.202 0.01 . 1 . . . . . 16 DC H2'' . 19862 1 104 . 2 2 6 6 DC H3' H 1 4.768 0.01 . 1 . . . . . 16 DC H3' . 19862 1 105 . 2 2 6 6 DC H5 H 1 5.160 0.01 . 1 . . . . . 16 DC H5 . 19862 1 106 . 2 2 6 6 DC H6 H 1 7.052 0.01 . 1 . . . . . 16 DC H6 . 19862 1 107 . 2 2 7 7 DT H1' H 1 5.975 0.01 . 1 . . . . . 17 DT H1' . 19862 1 108 . 2 2 7 7 DT H2' H 1 2.405 0.01 . 1 . . . . . 17 DT H2' . 19862 1 109 . 2 2 7 7 DT H2'' H 1 2.498 0.01 . 1 . . . . . 17 DT H2'' . 19862 1 110 . 2 2 7 7 DT H3' H 1 4.824 0.01 . 1 . . . . . 17 DT H3' . 19862 1 111 . 2 2 7 7 DT H6 H 1 7.604 0.01 . 1 . . . . . 17 DT H6 . 19862 1 112 . 2 2 7 7 DT H71 H 1 1.772 0.01 . 1 . . . . . 17 DT H7 . 19862 1 113 . 2 2 7 7 DT H72 H 1 1.772 0.01 . 1 . . . . . 17 DT H7 . 19862 1 114 . 2 2 7 7 DT H73 H 1 1.772 0.01 . 1 . . . . . 17 DT H7 . 19862 1 115 . 2 2 8 8 DT H1' H 1 5.539 0.01 . 1 . . . . . 18 DT H1' . 19862 1 116 . 2 2 8 8 DT H2' H 1 2.077 0.01 . 1 . . . . . 18 DT H2' . 19862 1 117 . 2 2 8 8 DT H2'' H 1 2.345 0.01 . 1 . . . . . 18 DT H2'' . 19862 1 118 . 2 2 8 8 DT H3' H 1 4.822 0.01 . 1 . . . . . 18 DT H3' . 19862 1 119 . 2 2 8 8 DT H6 H 1 7.443 0.01 . 1 . . . . . 18 DT H6 . 19862 1 120 . 2 2 8 8 DT H71 H 1 1.681 0.01 . 1 . . . . . 18 DT H7 . 19862 1 121 . 2 2 8 8 DT H72 H 1 1.681 0.01 . 1 . . . . . 18 DT H7 . 19862 1 122 . 2 2 8 8 DT H73 H 1 1.681 0.01 . 1 . . . . . 18 DT H7 . 19862 1 123 . 2 2 9 9 DA H1' H 1 6.068 0.01 . 1 . . . . . 19 DA H1' . 19862 1 124 . 2 2 9 9 DA H2 H 1 7.499 0.01 . 1 . . . . . 19 DA H2 . 19862 1 125 . 2 2 9 9 DA H2' H 1 2.731 0.01 . 1 . . . . . 19 DA H2' . 19862 1 126 . 2 2 9 9 DA H2'' H 1 2.886 0.01 . 1 . . . . . 19 DA H2'' . 19862 1 127 . 2 2 9 9 DA H3' H 1 5.037 0.01 . 1 . . . . . 19 DA H3' . 19862 1 128 . 2 2 9 9 DA H8 H 1 8.242 0.01 . 1 . . . . . 19 DA H8 . 19862 1 129 . 2 2 10 10 DG H1' H 1 5.964 0.01 . 1 . . . . . 20 DG H1' . 19862 1 130 . 2 2 10 10 DG H2' H 1 2.414 0.01 . 1 . . . . . 20 DG H2' . 19862 1 131 . 2 2 10 10 DG H2'' H 1 2.242 0.01 . 1 . . . . . 20 DG H2'' . 19862 1 132 . 2 2 10 10 DG H3' H 1 4.614 0.01 . 1 . . . . . 20 DG H3' . 19862 1 133 . 2 2 10 10 DG H8 H 1 7.687 0.01 . 1 . . . . . 20 DG H8 . 19862 1 stop_ save_