################################### # 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 18209 _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 . _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' . . . 18209 1 2 '2D 1H-1H NOESY' . . . 18209 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 11.630 0.000 4 1 . . . A 1 DG H1 . 18209 1 2 . 1 1 1 1 DG H1' H 1 6.194 0.001 7 1 . . . A 1 DG H1' . 18209 1 3 . 1 1 1 1 DG H2' H 1 2.743 0.002 5 1 . . . A 1 DG H2' . 18209 1 4 . 1 1 1 1 DG H2'' H 1 3.261 0.001 5 1 . . . A 1 DG H2'' . 18209 1 5 . 1 1 1 1 DG H3' H 1 5.022 0.001 6 1 . . . A 1 DG H3' . 18209 1 6 . 1 1 1 1 DG H4' H 1 4.465 0.000 2 1 . . . A 1 DG H4' . 18209 1 7 . 1 1 1 1 DG H8 H 1 7.551 0.000 7 1 . . . A 1 DG H8 . 18209 1 8 . 1 1 2 2 DG H1 H 1 11.615 0.003 3 1 . . . A 2 DG H1 . 18209 1 9 . 1 1 2 2 DG H1' H 1 5.989 0.001 7 1 . . . A 2 DG H1' . 18209 1 10 . 1 1 2 2 DG H2' H 1 2.535 0.002 5 1 . . . A 2 DG H2' . 18209 1 11 . 1 1 2 2 DG H2'' H 1 2.725 0.002 5 1 . . . A 2 DG H2'' . 18209 1 12 . 1 1 2 2 DG H3' H 1 5.036 0.000 1 1 . . . A 2 DG H3' . 18209 1 13 . 1 1 2 2 DG H4' H 1 4.435 0.003 4 1 . . . A 2 DG H4' . 18209 1 14 . 1 1 2 2 DG H8 H 1 7.932 0.001 8 1 . . . A 2 DG H8 . 18209 1 15 . 1 1 3 3 DG H1 H 1 11.049 0.000 3 1 . . . A 3 DG H1 . 18209 1 16 . 1 1 3 3 DG H1' H 1 6.231 0.001 5 1 . . . A 3 DG H1' . 18209 1 17 . 1 1 3 3 DG H2' H 1 2.725 0.002 3 1 . . . A 3 DG H2' . 18209 1 18 . 1 1 3 3 DG H2'' H 1 2.624 0.001 3 1 . . . A 3 DG H2'' . 18209 1 19 . 1 1 3 3 DG H3' H 1 5.040 0.001 3 1 . . . A 3 DG H3' . 18209 1 20 . 1 1 3 3 DG H8 H 1 7.626 0.001 7 1 . . . A 3 DG H8 . 18209 1 21 . 1 1 4 4 DA H1' H 1 6.590 0.001 5 1 . . . A 4 DA H1' . 18209 1 22 . 1 1 4 4 DA H2' H 1 2.908 0.003 2 1 . . . A 4 DA H2' . 18209 1 23 . 1 1 4 4 DA H2'' H 1 2.887 0.001 3 1 . . . A 4 DA H2'' . 18209 1 24 . 1 1 4 4 DA H3' H 1 4.850 0.002 5 1 . . . A 4 DA H3' . 18209 1 25 . 1 1 4 4 DA H4' H 1 4.623 0.000 5 1 . . . A 4 DA H4' . 18209 1 26 . 1 1 4 4 DA H5' H 1 4.131 0.000 1 2 . . . A 4 DA H5' . 18209 1 27 . 1 1 4 4 DA H8 H 1 8.563 0.000 5 1 . . . A 4 DA H8 . 18209 1 28 . 1 1 5 5 DT H1' H 1 6.595 0.002 5 1 . . . A 5 DT H1' . 18209 1 29 . 1 1 5 5 DT H2'' H 1 2.619 0.001 4 1 . . . A 5 DT H2'' . 18209 1 30 . 1 1 5 5 DT H3' H 1 5.049 0.001 4 1 . . . A 5 DT H3' . 18209 1 31 . 1 1 5 5 DT H4' H 1 4.469 0.003 7 1 . . . A 5 DT H4' . 18209 1 32 . 1 1 5 5 DT H5' H 1 4.221 0.000 1 2 . . . A 5 DT H5' . 18209 1 33 . 1 1 5 5 DT H5'' H 1 4.284 0.000 1 2 . . . A 5 DT H5'' . 18209 1 34 . 1 1 5 5 DT H6 H 1 7.850 0.001 9 1 . . . A 5 DT H6 . 18209 1 35 . 1 1 5 5 DT H71 H 1 2.002 0.000 2 1 . . . A 5 DT H7 . 18209 1 36 . 1 1 5 5 DT H72 H 1 2.002 0.000 2 1 . . . A 5 DT H7 . 18209 1 37 . 1 1 5 5 DT H73 H 1 2.002 0.000 2 1 . . . A 5 DT H7 . 18209 1 38 . 1 1 6 6 DG H1 H 1 11.587 0.001 4 1 . . . A 6 DG H1 . 18209 1 39 . 1 1 6 6 DG H1' H 1 5.977 0.002 6 1 . . . A 6 DG H1' . 18209 1 40 . 1 1 6 6 DG H2' H 1 3.054 0.002 4 1 . . . A 6 DG H2' . 18209 1 41 . 1 1 6 6 DG H2'' H 1 2.956 0.003 2 1 . . . A 6 DG H2'' . 18209 1 42 . 1 1 6 6 DG H3' H 1 4.878 0.002 7 1 . . . A 6 DG H3' . 18209 1 43 . 1 1 6 6 DG H4' H 1 4.368 0.000 2 1 . . . A 6 DG H4' . 18209 1 44 . 1 1 6 6 DG H8 H 1 7.245 0.000 4 1 . . . A 6 DG H8 . 18209 1 45 . 1 1 7 7 DG H1 H 1 11.587 0.004 4 1 . . . A 7 DG H1 . 18209 1 46 . 1 1 7 7 DG H1' H 1 5.752 0.002 6 1 . . . A 7 DG H1' . 18209 1 47 . 1 1 7 7 DG H2' H 1 2.611 0.003 4 1 . . . A 7 DG H2' . 18209 1 48 . 1 1 7 7 DG H2'' H 1 2.139 0.000 1 1 . . . A 7 DG H2'' . 18209 1 49 . 1 1 7 7 DG H3' H 1 5.059 0.002 5 1 . . . A 7 DG H3' . 18209 1 50 . 1 1 7 7 DG H4' H 1 4.347 0.000 1 1 . . . A 7 DG H4' . 18209 1 51 . 1 1 7 7 DG H8 H 1 7.815 0.001 7 1 . . . A 7 DG H8 . 18209 1 52 . 1 1 8 8 DG H1 H 1 11.091 0.001 5 1 . . . A 8 DG H1 . 18209 1 53 . 1 1 8 8 DG H1' H 1 5.931 0.000 5 1 . . . A 8 DG H1' . 18209 1 54 . 1 1 8 8 DG H2' H 1 2.143 0.001 6 1 . . . A 8 DG H2' . 18209 1 55 . 1 1 8 8 DG H2'' H 1 2.424 0.001 6 1 . . . A 8 DG H2'' . 18209 1 56 . 1 1 8 8 DG H3' H 1 4.935 0.001 5 1 . . . A 8 DG H3' . 18209 1 57 . 1 1 8 8 DG H4' H 1 4.429 0.000 1 1 . . . A 8 DG H4' . 18209 1 58 . 1 1 8 8 DG H8 H 1 7.535 0.000 7 1 . . . A 8 DG H8 . 18209 1 59 . 1 1 9 9 DA H1' H 1 6.045 0.002 6 1 . . . A 9 DA H1' . 18209 1 60 . 1 1 9 9 DA H2' H 1 2.698 0.002 6 1 . . . A 9 DA H2' . 18209 1 61 . 1 1 9 9 DA H2'' H 1 2.584 0.002 6 1 . . . A 9 DA H2'' . 18209 1 62 . 1 1 9 9 DA H3' H 1 4.946 0.002 7 1 . . . A 9 DA H3' . 18209 1 63 . 1 1 9 9 DA H4' H 1 4.409 0.001 8 1 . . . A 9 DA H4' . 18209 1 64 . 1 1 9 9 DA H5' H 1 4.161 0.000 1 2 . . . A 9 DA H5' . 18209 1 65 . 1 1 9 9 DA H5'' H 1 4.201 0.000 1 2 . . . A 9 DA H5'' . 18209 1 66 . 1 1 9 9 DA H8 H 1 8.073 0.001 8 1 . . . A 9 DA H8 . 18209 1 67 . 1 1 10 10 DC H1' H 1 5.753 0.002 3 1 . . . A 10 DC H1' . 18209 1 68 . 1 1 10 10 DC H2' H 1 1.741 0.002 6 1 . . . A 10 DC H2' . 18209 1 69 . 1 1 10 10 DC H2'' H 1 2.141 0.003 5 1 . . . A 10 DC H2'' . 18209 1 70 . 1 1 10 10 DC H3' H 1 4.599 0.001 5 1 . . . A 10 DC H3' . 18209 1 71 . 1 1 10 10 DC H4' H 1 3.975 0.000 1 1 . . . A 10 DC H4' . 18209 1 72 . 1 1 10 10 DC H5 H 1 5.852 0.000 1 1 . . . A 10 DC H5 . 18209 1 73 . 1 1 10 10 DC H6 H 1 7.592 0.003 7 1 . . . A 10 DC H6 . 18209 1 74 . 1 1 11 11 DA H1' H 1 5.735 0.001 6 1 . . . A 11 DA H1' . 18209 1 75 . 1 1 11 11 DA H2' H 1 2.304 0.087 6 1 . . . A 11 DA H2' . 18209 1 76 . 1 1 11 11 DA H2'' H 1 2.150 0.084 6 1 . . . A 11 DA H2'' . 18209 1 77 . 1 1 11 11 DA H3' H 1 4.454 0.001 8 1 . . . A 11 DA H3' . 18209 1 78 . 1 1 11 11 DA H4' H 1 3.939 0.003 8 1 . . . A 11 DA H4' . 18209 1 79 . 1 1 11 11 DA H5' H 1 3.723 0.001 2 2 . . . A 11 DA H5' . 18209 1 80 . 1 1 11 11 DA H5'' H 1 3.765 0.000 3 2 . . . A 11 DA H5'' . 18209 1 81 . 1 1 11 11 DA H8 H 1 7.925 0.002 10 1 . . . A 11 DA H8 . 18209 1 82 . 1 1 12 12 DC H1' H 1 5.545 0.001 5 1 . . . A 12 DC H1' . 18209 1 83 . 1 1 12 12 DC H2' H 1 1.717 0.001 6 1 . . . A 12 DC H2' . 18209 1 84 . 1 1 12 12 DC H2'' H 1 2.076 0.002 6 1 . . . A 12 DC H2'' . 18209 1 85 . 1 1 12 12 DC H3' H 1 4.412 0.001 6 1 . . . A 12 DC H3' . 18209 1 86 . 1 1 12 12 DC H4' H 1 3.563 0.000 1 1 . . . A 12 DC H4' . 18209 1 87 . 1 1 12 12 DC H5 H 1 5.260 0.000 1 1 . . . A 12 DC H5 . 18209 1 88 . 1 1 12 12 DC H6 H 1 7.171 0.003 9 1 . . . A 12 DC H6 . 18209 1 89 . 1 1 13 13 DA H1' H 1 5.842 0.001 3 1 . . . A 13 DA H1' . 18209 1 90 . 1 1 13 13 DA H2' H 1 2.384 0.002 4 1 . . . A 13 DA H2' . 18209 1 91 . 1 1 13 13 DA H2'' H 1 2.678 0.002 4 1 . . . A 13 DA H2'' . 18209 1 92 . 1 1 13 13 DA H8 H 1 7.919 0.001 7 1 . . . A 13 DA H8 . 18209 1 93 . 1 1 14 14 DG H1 H 1 11.065 0.002 4 1 . . . A 14 DG H1 . 18209 1 94 . 1 1 14 14 DG H1' H 1 6.042 0.001 5 1 . . . A 14 DG H1' . 18209 1 95 . 1 1 14 14 DG H2' H 1 3.503 0.001 4 1 . . . A 14 DG H2' . 18209 1 96 . 1 1 14 14 DG H2'' H 1 3.060 0.002 3 1 . . . A 14 DG H2'' . 18209 1 97 . 1 1 14 14 DG H3' H 1 4.860 0.000 4 1 . . . A 14 DG H3' . 18209 1 98 . 1 1 14 14 DG H4' H 1 4.476 0.003 3 1 . . . A 14 DG H4' . 18209 1 99 . 1 1 14 14 DG H8 H 1 7.245 0.000 3 1 . . . A 14 DG H8 . 18209 1 100 . 1 1 15 15 DG H1 H 1 11.357 0.001 6 1 . . . A 15 DG H1 . 18209 1 101 . 1 1 15 15 DG H1' H 1 5.763 0.001 6 1 . . . A 15 DG H1' . 18209 1 102 . 1 1 15 15 DG H2' H 1 2.139 0.000 1 1 . . . A 15 DG H2' . 18209 1 103 . 1 1 15 15 DG H2'' H 1 2.521 0.002 5 1 . . . A 15 DG H2'' . 18209 1 104 . 1 1 15 15 DG H3' H 1 4.976 0.002 5 1 . . . A 15 DG H3' . 18209 1 105 . 1 1 15 15 DG H4' H 1 4.236 0.002 4 1 . . . A 15 DG H4' . 18209 1 106 . 1 1 15 15 DG H8 H 1 7.357 0.001 6 1 . . . A 15 DG H8 . 18209 1 107 . 1 1 16 16 DG H1 H 1 11.609 0.004 3 1 . . . A 16 DG H1 . 18209 1 108 . 1 1 16 16 DG H1' H 1 5.939 0.002 7 1 . . . A 16 DG H1' . 18209 1 109 . 1 1 16 16 DG H2' H 1 2.557 0.001 4 1 . . . A 16 DG H2' . 18209 1 110 . 1 1 16 16 DG H2'' H 1 2.423 0.000 1 1 . . . A 16 DG H2'' . 18209 1 111 . 1 1 16 16 DG H3' H 1 5.039 0.001 4 1 . . . A 16 DG H3' . 18209 1 112 . 1 1 16 16 DG H4' H 1 4.441 0.001 3 1 . . . A 16 DG H4' . 18209 1 113 . 1 1 16 16 DG H8 H 1 7.622 0.001 7 1 . . . A 16 DG H8 . 18209 1 114 . 1 1 17 17 DG H1' H 1 6.133 0.001 6 1 . . . A 17 DG H1' . 18209 1 115 . 1 1 17 17 DG H2' H 1 2.751 0.003 6 1 . . . A 17 DG H2' . 18209 1 116 . 1 1 17 17 DG H2'' H 1 2.651 0.004 6 1 . . . A 17 DG H2'' . 18209 1 117 . 1 1 17 17 DG H3' H 1 4.904 0.001 7 1 . . . A 17 DG H3' . 18209 1 118 . 1 1 17 17 DG H4' H 1 4.440 0.001 4 1 . . . A 17 DG H4' . 18209 1 119 . 1 1 17 17 DG H8 H 1 8.085 0.001 7 1 . . . A 17 DG H8 . 18209 1 120 . 1 1 18 18 DA H1' H 1 6.032 0.003 5 1 . . . A 18 DA H1' . 18209 1 121 . 1 1 18 18 DA H2' H 1 2.110 0.001 5 1 . . . A 18 DA H2' . 18209 1 122 . 1 1 18 18 DA H2'' H 1 2.346 0.004 5 1 . . . A 18 DA H2'' . 18209 1 123 . 1 1 18 18 DA H3' H 1 4.717 0.003 5 1 . . . A 18 DA H3' . 18209 1 124 . 1 1 18 18 DA H4' H 1 3.872 0.002 6 1 . . . A 18 DA H4' . 18209 1 125 . 1 1 18 18 DA H8 H 1 7.794 0.002 10 1 . . . A 18 DA H8 . 18209 1 126 . 1 1 19 19 DC H1' H 1 5.751 0.001 3 1 . . . A 19 DC H1' . 18209 1 127 . 1 1 19 19 DC H2' H 1 1.763 0.003 5 1 . . . A 19 DC H2' . 18209 1 128 . 1 1 19 19 DC H2'' H 1 2.353 0.001 5 1 . . . A 19 DC H2'' . 18209 1 129 . 1 1 19 19 DC H3' H 1 4.601 0.003 5 1 . . . A 19 DC H3' . 18209 1 130 . 1 1 19 19 DC H4' H 1 4.000 0.000 1 1 . . . A 19 DC H4' . 18209 1 131 . 1 1 19 19 DC H5 H 1 5.749 0.000 1 1 . . . A 19 DC H5 . 18209 1 132 . 1 1 19 19 DC H6 H 1 7.534 0.002 5 1 . . . A 19 DC H6 . 18209 1 133 . 1 1 20 20 DG H1 H 1 11.806 0.000 4 1 . . . A 20 DG H1 . 18209 1 134 . 1 1 20 20 DG H1' H 1 6.009 0.002 6 1 . . . A 20 DG H1' . 18209 1 135 . 1 1 20 20 DG H2' H 1 3.593 0.004 4 1 . . . A 20 DG H2' . 18209 1 136 . 1 1 20 20 DG H2'' H 1 2.969 0.003 4 1 . . . A 20 DG H2'' . 18209 1 137 . 1 1 20 20 DG H3' H 1 4.822 0.002 6 1 . . . A 20 DG H3' . 18209 1 138 . 1 1 20 20 DG H4' H 1 4.390 0.000 3 1 . . . A 20 DG H4' . 18209 1 139 . 1 1 20 20 DG H8 H 1 7.414 0.001 5 1 . . . A 20 DG H8 . 18209 1 140 . 1 1 21 21 DG H1 H 1 11.920 0.000 5 1 . . . A 21 DG H1 . 18209 1 141 . 1 1 21 21 DG H1' H 1 5.789 0.001 7 1 . . . A 21 DG H1' . 18209 1 142 . 1 1 21 21 DG H2' H 1 2.484 0.001 7 1 . . . A 21 DG H2' . 18209 1 143 . 1 1 21 21 DG H2'' H 1 2.693 0.004 6 1 . . . A 21 DG H2'' . 18209 1 144 . 1 1 21 21 DG H3' H 1 5.036 0.002 6 1 . . . A 21 DG H3' . 18209 1 145 . 1 1 21 21 DG H4' H 1 4.352 0.001 5 1 . . . A 21 DG H4' . 18209 1 146 . 1 1 21 21 DG H8 H 1 7.876 0.000 9 1 . . . A 21 DG H8 . 18209 1 147 . 1 1 22 22 DG H1 H 1 11.231 0.000 5 1 . . . A 22 DG H1 . 18209 1 148 . 1 1 22 22 DG H1' H 1 6.261 0.001 5 1 . . . A 22 DG H1' . 18209 1 149 . 1 1 22 22 DG H2' H 1 2.494 0.003 5 1 . . . A 22 DG H2' . 18209 1 150 . 1 1 22 22 DG H2'' H 1 2.371 0.002 5 1 . . . A 22 DG H2'' . 18209 1 151 . 1 1 22 22 DG H3' H 1 4.653 0.001 5 1 . . . A 22 DG H3' . 18209 1 152 . 1 1 22 22 DG H4' H 1 4.297 0.002 5 1 . . . A 22 DG H4' . 18209 1 153 . 1 1 22 22 DG H8 H 1 7.741 0.001 10 1 . . . A 22 DG H8 . 18209 1 stop_ save_