################################### # 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 18699 _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 '1H-1H NOESY' . . . 18699 1 3 '1H-15N HMBC' . . . 18699 1 5 '2D 1H-1H NOESY' . . . 18699 1 6 '2D 1H-1H TOCSY' . . . 18699 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 11.58 . . . . . . A 1 DG H1 . 18699 1 2 . 1 1 1 1 DG H1' H 1 6.032 . . . . . . A 1 DG H1' . 18699 1 3 . 1 1 1 1 DG H2' H 1 2.477 . . . . . . A 1 DG H2' . 18699 1 4 . 1 1 1 1 DG H2'' H 1 2.93 . . . . . . A 1 DG H2'' . 18699 1 5 . 1 1 1 1 DG H3' H 1 4.902 . . . . . . A 1 DG H3' . 18699 1 6 . 1 1 1 1 DG H4' H 1 4.541 . . . . . . A 1 DG H4' . 18699 1 7 . 1 1 1 1 DG H5' H 1 3.985 . . 2 . . . A 1 DG H5' . 18699 1 8 . 1 1 1 1 DG H5'' H 1 4.296 . . 2 . . . A 1 DG H5'' . 18699 1 9 . 1 1 1 1 DG H8 H 1 7.818 . . . . . . A 1 DG H8 . 18699 1 10 . 1 1 2 2 DG H1 H 1 11.39 . . . . . . A 2 DG H1 . 18699 1 11 . 1 1 2 2 DG H1' H 1 6.014 . . . . . . A 2 DG H1' . 18699 1 12 . 1 1 2 2 DG H2' H 1 2.761 . . . . . . A 2 DG H2' . 18699 1 13 . 1 1 2 2 DG H2'' H 1 2.638 . . . . . . A 2 DG H2'' . 18699 1 14 . 1 1 2 2 DG H3' H 1 5.036 . . . . . . A 2 DG H3' . 18699 1 15 . 1 1 2 2 DG H4' H 1 4.542 . . . . . . A 2 DG H4' . 18699 1 16 . 1 1 2 2 DG H8 H 1 7.626 . . . . . . A 2 DG H8 . 18699 1 17 . 1 1 3 3 DG H1 H 1 10.75 . . . . . . A 3 DG H1 . 18699 1 18 . 1 1 3 3 DG H1' H 1 6.372 . . . . . . A 3 DG H1' . 18699 1 19 . 1 1 3 3 DG H2' H 1 2.481 . . . . . . A 3 DG H2' . 18699 1 20 . 1 1 3 3 DG H2'' H 1 2.497 . . . . . . A 3 DG H2'' . 18699 1 21 . 1 1 3 3 DG H3' H 1 5.082 . . . . . . A 3 DG H3' . 18699 1 22 . 1 1 3 3 DG H4' H 1 4.644 . . . . . . A 3 DG H4' . 18699 1 23 . 1 1 3 3 DG H5' H 1 4.247 . . 2 . . . A 3 DG H5' . 18699 1 24 . 1 1 3 3 DG H5'' H 1 4.346 . . 2 . . . A 3 DG H5'' . 18699 1 25 . 1 1 3 3 DG H8 H 1 7.788 . . . . . . A 3 DG H8 . 18699 1 26 . 1 1 4 4 DT H1' H 1 6.53 . . . . . . A 4 DT H1' . 18699 1 27 . 1 1 4 4 DT H2' H 1 2.477 . . . . . . A 4 DT H2' . 18699 1 28 . 1 1 4 4 DT H2'' H 1 2.734 . . . . . . A 4 DT H2'' . 18699 1 29 . 1 1 4 4 DT H3' H 1 5.09 . . . . . . A 4 DT H3' . 18699 1 30 . 1 1 4 4 DT H4' H 1 4.584 . . . . . . A 4 DT H4' . 18699 1 31 . 1 1 4 4 DT H6 H 1 7.84 . . . . . . A 4 DT H6 . 18699 1 32 . 1 1 4 4 DT H71 H 1 1.977 . . . . . . A 4 DT H7 . 18699 1 33 . 1 1 4 4 DT H72 H 1 1.977 . . . . . . A 4 DT H7 . 18699 1 34 . 1 1 4 4 DT H73 H 1 1.977 . . . . . . A 4 DT H7 . 18699 1 35 . 1 1 5 5 DG H1 H 1 11.26 . . . . . . A 5 DG H1 . 18699 1 36 . 1 1 5 5 DG H1' H 1 6.172 . . . . . . A 5 DG H1' . 18699 1 37 . 1 1 5 5 DG H2' H 1 2.756 . . . . . . A 5 DG H2' . 18699 1 38 . 1 1 5 5 DG H2'' H 1 2.142 . . . . . . A 5 DG H2'' . 18699 1 39 . 1 1 5 5 DG H3' H 1 5.151 . . . . . . A 5 DG H3' . 18699 1 40 . 1 1 5 5 DG H4' H 1 4.524 . . . . . . A 5 DG H4' . 18699 1 41 . 1 1 5 5 DG H5' H 1 4.24 . . 2 . . . A 5 DG H5' . 18699 1 42 . 1 1 5 5 DG H5'' H 1 4.331 . . 2 . . . A 5 DG H5'' . 18699 1 43 . 1 1 5 5 DG H8 H 1 7.835 . . . . . . A 5 DG H8 . 18699 1 44 . 1 1 6 6 DG H1 H 1 11.26 . . . . . . A 6 DG H1 . 18699 1 45 . 1 1 6 6 DG H1' H 1 6.053 . . . . . . A 6 DG H1' . 18699 1 46 . 1 1 6 6 DG H2' H 1 2.584 . . . . . . A 6 DG H2' . 18699 1 47 . 1 1 6 6 DG H2'' H 1 2.732 . . . . . . A 6 DG H2'' . 18699 1 48 . 1 1 6 6 DG H3' H 1 5.033 . . . . . . A 6 DG H3' . 18699 1 49 . 1 1 6 6 DG H4' H 1 4.52 . . . . . . A 6 DG H4' . 18699 1 50 . 1 1 6 6 DG H8 H 1 7.725 . . . . . . A 6 DG H8 . 18699 1 51 . 1 1 7 7 DG H1 H 1 11.05 . . . . . . A 7 DG H1 . 18699 1 52 . 1 1 7 7 DG H1' H 1 6.128 . . . . . . A 7 DG H1' . 18699 1 53 . 1 1 7 7 DG H2' H 1 2.418 . . . . . . A 7 DG H2' . 18699 1 54 . 1 1 7 7 DG H2'' H 1 2.66 . . . . . . A 7 DG H2'' . 18699 1 55 . 1 1 7 7 DG H3' H 1 4.921 . . . . . . A 7 DG H3' . 18699 1 56 . 1 1 7 7 DG H4' H 1 4.249 . . . . . . A 7 DG H4' . 18699 1 57 . 1 1 7 7 DG H8 H 1 7.764 . . . . . . A 7 DG H8 . 18699 1 58 . 1 1 8 8 DT H1' H 1 6.435 . . . . . . A 8 DT H1' . 18699 1 59 . 1 1 8 8 DT H2' H 1 2.35 . . . . . . A 8 DT H2' . 18699 1 60 . 1 1 8 8 DT H2'' H 1 2.585 . . . . . . A 8 DT H2'' . 18699 1 61 . 1 1 8 8 DT H3' H 1 4.656 . . . . . . A 8 DT H3' . 18699 1 62 . 1 1 8 8 DT H4' H 1 4.427 . . . . . . A 8 DT H4' . 18699 1 63 . 1 1 8 8 DT H5' H 1 4.015 . . 2 . . . A 8 DT H5' . 18699 1 64 . 1 1 8 8 DT H5'' H 1 4.155 . . 2 . . . A 8 DT H5'' . 18699 1 65 . 1 1 8 8 DT H6 H 1 7.76 . . . . . . A 8 DT H6 . 18699 1 66 . 1 1 8 8 DT H71 H 1 1.91 . . . . . . A 8 DT H7 . 18699 1 67 . 1 1 8 8 DT H72 H 1 1.91 . . . . . . A 8 DT H7 . 18699 1 68 . 1 1 8 8 DT H73 H 1 1.91 . . . . . . A 8 DT H7 . 18699 1 69 . 1 1 9 9 DT H1' H 1 6.548 . . . . . . A 9 DT H1' . 18699 1 70 . 1 1 9 9 DT H2' H 1 2.636 . . . . . . A 9 DT H2' . 18699 1 71 . 1 1 9 9 DT H2'' H 1 2.718 . . . . . . A 9 DT H2'' . 18699 1 72 . 1 1 9 9 DT H3' H 1 5.007 . . . . . . A 9 DT H3' . 18699 1 73 . 1 1 9 9 DT H4' H 1 4.472 . . . . . . A 9 DT H4' . 18699 1 74 . 1 1 9 9 DT H5'' H 1 4.228 . . 2 . . . A 9 DT H5'' . 18699 1 75 . 1 1 9 9 DT H6 H 1 7.82 . . . . . . A 9 DT H6 . 18699 1 76 . 1 1 9 9 DT H71 H 1 2.043 . . . . . . A 9 DT H7 . 18699 1 77 . 1 1 9 9 DT H72 H 1 2.043 . . . . . . A 9 DT H7 . 18699 1 78 . 1 1 9 9 DT H73 H 1 2.043 . . . . . . A 9 DT H7 . 18699 1 79 . 1 1 10 10 DG H1 H 1 11.58 . . . . . . A 10 DG H1 . 18699 1 80 . 1 1 10 10 DG H1' H 1 6.115 . . . . . . A 10 DG H1' . 18699 1 81 . 1 1 10 10 DG H2' H 1 2.715 . . . . . . A 10 DG H2' . 18699 1 82 . 1 1 10 10 DG H2'' H 1 2.215 . . . . . . A 10 DG H2'' . 18699 1 83 . 1 1 10 10 DG H3' H 1 5.000 . . . . . . A 10 DG H3' . 18699 1 84 . 1 1 10 10 DG H4' H 1 4.471 . . . . . . A 10 DG H4' . 18699 1 85 . 1 1 10 10 DG H5' H 1 4.341 . . 2 . . . A 10 DG H5' . 18699 1 86 . 1 1 10 10 DG H5'' H 1 4.343 . . 2 . . . A 10 DG H5'' . 18699 1 87 . 1 1 10 10 DG H8 H 1 7.759 . . . . . . A 10 DG H8 . 18699 1 88 . 1 1 11 11 DG H1 H 1 11.96 . . . . . . A 11 DG H1 . 18699 1 89 . 1 1 11 11 DG H1' H 1 6.099 . . . . . . A 11 DG H1' . 18699 1 90 . 1 1 11 11 DG H2' H 1 2.947 . . . . . . A 11 DG H2' . 18699 1 91 . 1 1 11 11 DG H2'' H 1 2.95 . . . . . . A 11 DG H2'' . 18699 1 92 . 1 1 11 11 DG H3' H 1 5.042 . . . . . . A 11 DG H3' . 18699 1 93 . 1 1 11 11 DG H4' H 1 4.57 . . . . . . A 11 DG H4' . 18699 1 94 . 1 1 11 11 DG H8 H 1 7.63 . . . . . . A 11 DG H8 . 18699 1 95 . 1 1 12 12 DG H1 H 1 10.88 . . . . . . A 12 DG H1 . 18699 1 96 . 1 1 12 12 DG H1' H 1 6.328 . . . . . . A 12 DG H1' . 18699 1 97 . 1 1 12 12 DG H2' H 1 2.456 . . . . . . A 12 DG H2' . 18699 1 98 . 1 1 12 12 DG H2'' H 1 2.695 . . . . . . A 12 DG H2'' . 18699 1 99 . 1 1 12 12 DG H3' H 1 5.106 . . . . . . A 12 DG H3' . 18699 1 100 . 1 1 12 12 DG H4' H 1 4.564 . . . . . . A 12 DG H4' . 18699 1 101 . 1 1 12 12 DG H8 H 1 7.801 . . . . . . A 12 DG H8 . 18699 1 102 . 1 1 13 13 DT H1' H 1 6.507 . . . . . . A 13 DT H1' . 18699 1 103 . 1 1 13 13 DT H2' H 1 2.488 . . . . . . A 13 DT H2' . 18699 1 104 . 1 1 13 13 DT H2'' H 1 2.736 . . . . . . A 13 DT H2'' . 18699 1 105 . 1 1 13 13 DT H3' H 1 5.089 . . . . . . A 13 DT H3' . 18699 1 106 . 1 1 13 13 DT H4' H 1 4.538 . . . . . . A 13 DT H4' . 18699 1 107 . 1 1 13 13 DT H6 H 1 7.815 . . . . . . A 13 DT H6 . 18699 1 108 . 1 1 13 13 DT H71 H 1 1.977 . . . . . . A 13 DT H7 . 18699 1 109 . 1 1 13 13 DT H72 H 1 1.977 . . . . . . A 13 DT H7 . 18699 1 110 . 1 1 13 13 DT H73 H 1 1.977 . . . . . . A 13 DT H7 . 18699 1 111 . 1 1 14 14 DG H1 H 1 11.13 . . . . . . A 14 DG H1 . 18699 1 112 . 1 1 14 14 DG H1' H 1 6.206 . . . . . . A 14 DG H1' . 18699 1 113 . 1 1 14 14 DG H2' H 1 2.226 . . . . . . A 14 DG H2' . 18699 1 114 . 1 1 14 14 DG H2'' H 1 2.78 . . . . . . A 14 DG H2'' . 18699 1 115 . 1 1 14 14 DG H3' H 1 5.134 . . . . . . A 14 DG H3' . 18699 1 116 . 1 1 14 14 DG H4' H 1 4.55 . . . . . . A 14 DG H4' . 18699 1 117 . 1 1 14 14 DG H5' H 1 4.33 . . 2 . . . A 14 DG H5' . 18699 1 118 . 1 1 14 14 DG H5'' H 1 4.31 . . 2 . . . A 14 DG H5'' . 18699 1 119 . 1 1 14 14 DG H8 H 1 7.865 . . . . . . A 14 DG H8 . 18699 1 120 . 1 1 15 15 DG H1' H 1 6.307 . . . . . . A 15 DG H1' . 18699 1 121 . 1 1 15 15 DG H2' H 1 3.049 . . . . . . A 15 DG H2' . 18699 1 122 . 1 1 15 15 DG H2'' H 1 2.833 . . . . . . A 15 DG H2'' . 18699 1 123 . 1 1 15 15 DG H3' H 1 5.122 . . . . . . A 15 DG H3' . 18699 1 124 . 1 1 15 15 DG H4' H 1 4.608 . . . . . . A 15 DG H4' . 18699 1 125 . 1 1 15 15 DG H5' H 1 4.24 . . 2 . . . A 15 DG H5' . 18699 1 126 . 1 1 15 15 DG H5'' H 1 4.415 . . 2 . . . A 15 DG H5'' . 18699 1 127 . 1 1 15 15 DG H8 H 1 8.172 . . . . . . A 15 DG H8 . 18699 1 128 . 1 1 16 16 DG H1 H 1 10.95 . . . . . . A 16 DG H1 . 18699 1 129 . 1 1 16 16 DG H1' H 1 6.128 . . . . . . A 16 DG H1' . 18699 1 130 . 1 1 16 16 DG H2' H 1 2.245 . . . . . . A 16 DG H2' . 18699 1 131 . 1 1 16 16 DG H2'' H 1 2.408 . . . . . . A 16 DG H2'' . 18699 1 132 . 1 1 16 16 DG H3' H 1 4.667 . . . . . . A 16 DG H3' . 18699 1 133 . 1 1 16 16 DG H4' H 1 4.255 . . . . . . A 16 DG H4' . 18699 1 134 . 1 1 16 16 DG H8 H 1 7.563 . . . . . . A 16 DG H8 . 18699 1 stop_ save_