################################### # 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 25724 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $D2O_conditions _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-31P CORR' . . . 25724 1 2 '2D 1H-1H NOESY 250 ms' . . . 25724 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 2 $SPARKY . . 25724 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 DA H1' H 1 6.218 . . 1 . . . . 1 DA H1' . 25724 1 2 . 1 1 1 1 DA H2 H 1 7.992 . . 1 . . . . 1 DA H2 . 25724 1 3 . 1 1 1 1 DA H2' H 1 2.655 . . 1 . . . . 1 DA H2' . 25724 1 4 . 1 1 1 1 DA H2'' H 1 2.809 . . 1 . . . . 1 DA H2'' . 25724 1 5 . 1 1 1 1 DA H3' H 1 4.874 . . 1 . . . . 1 DA H3' . 25724 1 6 . 1 1 1 1 DA H4' H 1 4.270 . . 1 . . . . 1 DA H4' . 25724 1 7 . 1 1 1 1 DA H5' H 1 3.781 . . 1 . . . . 1 DA H5' . 25724 1 8 . 1 1 1 1 DA H5'' H 1 3.781 . . 1 . . . . 1 DA H5'' . 25724 1 9 . 1 1 1 1 DA H8 H 1 8.170 . . 1 . . . . 1 DA H8 . 25724 1 10 . 1 1 2 2 DT H1' H 1 5.611 . . 1 . . . . 2 DT H1' . 25724 1 11 . 1 1 2 2 DT H2' H 1 2.098 . . 1 . . . . 2 DT H2' . 25724 1 12 . 1 1 2 2 DT H2'' H 1 2.366 . . 1 . . . . 2 DT H2'' . 25724 1 13 . 1 1 2 2 DT H3' H 1 4.853 . . 1 . . . . 2 DT H3' . 25724 1 14 . 1 1 2 2 DT H4' H 1 4.163 . . 1 . . . . 2 DT H4' . 25724 1 15 . 1 1 2 2 DT H6 H 1 7.321 . . 1 . . . . 2 DT H6 . 25724 1 16 . 1 1 2 2 DT H71 H 1 1.429 . . 1 . . . . 2 DT H71 . 25724 1 17 . 1 1 2 2 DT H72 H 1 1.429 . . 1 . . . . 2 DT H72 . 25724 1 18 . 1 1 2 2 DT H73 H 1 1.429 . . 1 . . . . 2 DT H73 . 25724 1 19 . 1 1 2 2 DT P P 31 -0.678 . . 1 . . . . 2 DT P . 25724 1 20 . 1 1 3 3 DG H1' H 1 5.583 . . 1 . . . . 3 DG H1' . 25724 1 21 . 1 1 3 3 DG H2' H 1 2.647 . . 1 . . . . 3 DG H2' . 25724 1 22 . 1 1 3 3 DG H2'' H 1 2.728 . . 1 . . . . 3 DG H2'' . 25724 1 23 . 1 1 3 3 DG H3' H 1 4.984 . . 1 . . . . 3 DG H3' . 25724 1 24 . 1 1 3 3 DG H4' H 1 4.337 . . 1 . . . . 3 DG H4' . 25724 1 25 . 1 1 3 3 DG H8 H 1 7.834 . . 1 . . . . 3 DG H8 . 25724 1 26 . 1 1 3 3 DG P P 31 -0.236 . . 1 . . . . 3 DG P . 25724 1 27 . 1 1 4 4 DG H1' H 1 5.555 . . 1 . . . . 4 DG H1' . 25724 1 28 . 1 1 4 4 DG H2' H 1 2.608 . . 1 . . . . 4 DG H2' . 25724 1 29 . 1 1 4 4 DG H2'' H 1 2.745 . . 1 . . . . 4 DG H2'' . 25724 1 30 . 1 1 4 4 DG H3' H 1 5.014 . . 1 . . . . 4 DG H3' . 25724 1 31 . 1 1 4 4 DG H4' H 1 4.375 . . 1 . . . . 4 DG H4' . 25724 1 32 . 1 1 4 4 DG H8 H 1 7.762 . . 1 . . . . 4 DG H8 . 25724 1 33 . 1 1 4 4 DG P P 31 -0.319 . . 1 . . . . 4 DG P . 25724 1 34 . 1 1 5 5 DA H1' H 1 6.079 . . 1 . . . . 5 DA H1' . 25724 1 35 . 1 1 5 5 DA H2 H 1 7.699 . . 1 . . . . 5 DA H2 . 25724 1 36 . 1 1 5 5 DA H2' H 1 2.647 . . 1 . . . . 5 DA H2' . 25724 1 37 . 1 1 5 5 DA H2'' H 1 2.904 . . 1 . . . . 5 DA H2'' . 25724 1 38 . 1 1 5 5 DA H3' H 1 5.051 . . 1 . . . . 5 DA H3' . 25724 1 39 . 1 1 5 5 DA H4' H 1 4.434 . . 1 . . . . 5 DA H4' . 25724 1 40 . 1 1 5 5 DA H8 H 1 8.053 . . 1 . . . . 5 DA H8 . 25724 1 41 . 1 1 5 5 DA P P 31 -0.484 . . 1 . . . . 5 DA P . 25724 1 42 . 1 1 6 6 DG H1' H 1 5.708 . . 1 . . . . 6 DG H1' . 25724 1 43 . 1 1 6 6 DG H2' H 1 2.514 . . 1 . . . . 6 DG H2' . 25724 1 44 . 1 1 6 6 DG H2'' H 1 2.592 . . 1 . . . . 6 DG H2'' . 25724 1 45 . 1 1 6 6 DG H3' H 1 4.944 . . 1 . . . . 6 DG H3' . 25724 1 46 . 1 1 6 6 DG H4' H 1 4.375 . . 1 . . . . 6 DG H4' . 25724 1 47 . 1 1 6 6 DG H8 H 1 7.607 . . 1 . . . . 6 DG H8 . 25724 1 48 . 1 1 6 6 DG P P 31 -0.638 . . 1 . . . . 6 DG P . 25724 1 49 . 1 1 7 7 DC H1' H 1 5.880 . . 1 . . . . 7 DC H1' . 25724 1 50 . 1 1 7 7 DC H2' H 1 2.094 . . 1 . . . . 7 DC H2' . 25724 1 51 . 1 1 7 7 DC H2'' H 1 2.493 . . 1 . . . . 7 DC H2'' . 25724 1 52 . 1 1 7 7 DC H3' H 1 4.661 . . 1 . . . . 7 DC H3' . 25724 1 53 . 1 1 7 7 DC H4' H 1 4.197 . . 1 . . . . 7 DC H4' . 25724 1 54 . 1 1 7 7 DC H5 H 1 5.205 . . 1 . . . . 7 DC H5 . 25724 1 55 . 1 1 7 7 DC H6 H 1 7.369 . . 1 . . . . 7 DC H6 . 25724 1 56 . 1 1 7 7 DC P P 31 -0.298 . . 1 . . . . 7 DC P . 25724 1 57 . 1 1 8 8 DT H1' H 1 6.154 . . 1 . . . . 8 DT H1' . 25724 1 58 . 1 1 8 8 DT H2' H 1 2.210 . . 1 . . . . 8 DT H2' . 25724 1 59 . 1 1 8 8 DT H2'' H 1 2.544 . . 1 . . . . 8 DT H2'' . 25724 1 60 . 1 1 8 8 DT H3' H 1 4.884 . . 1 . . . . 8 DT H3' . 25724 1 61 . 1 1 8 8 DT H4' H 1 4.193 . . 1 . . . . 8 DT H4' . 25724 1 62 . 1 1 8 8 DT H6 H 1 7.533 . . 1 . . . . 8 DT H6 . 25724 1 63 . 1 1 8 8 DT H71 H 1 1.646 . . 1 . . . . 8 DT H71 . 25724 1 64 . 1 1 8 8 DT H72 H 1 1.646 . . 1 . . . . 8 DT H72 . 25724 1 65 . 1 1 8 8 DT H73 H 1 1.646 . . 1 . . . . 8 DT H73 . 25724 1 66 . 1 1 8 8 DT P P 31 -0.831 . . 1 . . . . 8 DT P . 25724 1 67 . 1 1 9 9 DC H1' H 1 6.292 . . 1 . . . . 9 DC H1' . 25724 1 68 . 1 1 9 9 DC H2' H 1 2.285 . . 1 . . . . 9 DC H2' . 25724 1 69 . 1 1 9 9 DC H2'' H 1 2.285 . . 1 . . . . 9 DC H2'' . 25724 1 70 . 1 1 9 9 DC H3' H 1 4.587 . . 1 . . . . 9 DC H3' . 25724 1 71 . 1 1 9 9 DC H4' H 1 4.030 . . 1 . . . . 9 DC H4' . 25724 1 72 . 1 1 9 9 DC H5 H 1 5.811 . . 1 . . . . 9 DC H5 . 25724 1 73 . 1 1 9 9 DC H6 H 1 7.670 . . 1 . . . . 9 DC H6 . 25724 1 74 . 1 1 9 9 DC P P 31 -0.425 . . 1 . . . . 9 DC P . 25724 1 75 . 2 2 1 1 DG H1' H 1 5.570 . . 1 . . . B 10 DG H1' . 25724 1 76 . 2 2 1 1 DG H2' H 1 2.509 . . 1 . . . B 10 DG H2' . 25724 1 77 . 2 2 1 1 DG H2'' H 1 2.704 . . 1 . . . B 10 DG H2'' . 25724 1 78 . 2 2 1 1 DG H3' H 1 4.841 . . 1 . . . B 10 DG H3' . 25724 1 79 . 2 2 1 1 DG H4' H 1 4.171 . . 1 . . . B 10 DG H4' . 25724 1 80 . 2 2 1 1 DG H5' H 1 3.675 . . 1 . . . B 10 DG H5' . 25724 1 81 . 2 2 1 1 DG H5'' H 1 3.675 . . 1 . . . B 10 DG H5'' . 25724 1 82 . 2 2 1 1 DG H8 H 1 7.885 . . 1 . . . B 10 DG H8 . 25724 1 83 . 2 2 2 2 DA H1' H 1 6.088 . . 1 . . . B 11 DA H1' . 25724 1 84 . 2 2 2 2 DA H2 H 1 7.854 . . 1 . . . B 11 DA H2 . 25724 1 85 . 2 2 2 2 DA H2' H 1 2.772 . . 1 . . . B 11 DA H2' . 25724 1 86 . 2 2 2 2 DA H2'' H 1 2.921 . . 1 . . . B 11 DA H2'' . 25724 1 87 . 2 2 2 2 DA H3' H 1 5.067 . . 1 . . . B 11 DA H3' . 25724 1 88 . 2 2 2 2 DA H4' H 1 4.438 . . 1 . . . B 11 DA H4' . 25724 1 89 . 2 2 2 2 DA H8 H 1 8.190 . . 1 . . . B 11 DA H8 . 25724 1 90 . 2 2 2 2 DA P P 31 -0.482 . . 1 . . . B 11 DA P . 25724 1 91 . 2 2 3 3 DG H1' H 1 5.794 . . 1 . . . B 12 DG H1' . 25724 1 92 . 2 2 3 3 DG H2' H 1 2.563 . . 1 . . . B 12 DG H2' . 25724 1 93 . 2 2 3 3 DG H2'' H 1 2.634 . . 1 . . . B 12 DG H2'' . 25724 1 94 . 2 2 3 3 DG H3' H 1 4.979 . . 1 . . . B 12 DG H3' . 25724 1 95 . 2 2 3 3 DG H4' H 1 4.420 . . 1 . . . B 12 DG H4' . 25724 1 96 . 2 2 3 3 DG H8 H 1 7.683 . . 1 . . . B 12 DG H8 . 25724 1 97 . 2 2 3 3 DG P P 31 -0.607 . . 1 . . . B 12 DG P . 25724 1 98 . 2 2 4 4 DC H1' H 1 5.895 . . 1 . . . B 13 DC H1' . 25724 1 99 . 2 2 4 4 DC H2' H 1 2.083 . . 1 . . . B 13 DC H2' . 25724 1 100 . 2 2 4 4 DC H2'' H 1 2.511 . . 1 . . . B 13 DC H2'' . 25724 1 101 . 2 2 4 4 DC H3' H 1 4.673 . . 1 . . . B 13 DC H3' . 25724 1 102 . 2 2 4 4 DC H4' H 1 4.236 . . 1 . . . B 13 DC H4' . 25724 1 103 . 2 2 4 4 DC H5 H 1 5.214 . . 1 . . . B 13 DC H5 . 25724 1 104 . 2 2 4 4 DC H6 H 1 7.377 . . 1 . . . B 13 DC H6 . 25724 1 105 . 2 2 4 4 DC P P 31 -0.341 . . 1 . . . B 13 DC P . 25724 1 106 . 2 2 5 5 DT H1' H 1 6.091 . . 1 . . . B 14 DT H1' . 25724 1 107 . 2 2 5 5 DT H2' H 1 2.225 . . 1 . . . B 14 DT H2' . 25724 1 108 . 2 2 5 5 DT H2'' H 1 2.570 . . 1 . . . B 14 DT H2'' . 25724 1 109 . 2 2 5 5 DT H3' H 1 4.882 . . 1 . . . B 14 DT H3' . 25724 1 110 . 2 2 5 5 DT H4' H 1 4.235 . . 1 . . . B 14 DT H4' . 25724 1 111 . 2 2 5 5 DT H6 H 1 7.480 . . 1 . . . B 14 DT H6 . 25724 1 112 . 2 2 5 5 DT H71 H 1 1.570 . . 1 . . . B 14 DT H71 . 25724 1 113 . 2 2 5 5 DT H72 H 1 1.570 . . 1 . . . B 14 DT H72 . 25724 1 114 . 2 2 5 5 DT H73 H 1 1.570 . . 1 . . . B 14 DT H73 . 25724 1 115 . 2 2 5 5 DT P P 31 -0.863 . . 1 . . . B 14 DT P . 25724 1 116 . 2 2 6 6 DC H1' H 1 5.922 . . 1 . . . B 15 DC H1' . 25724 1 117 . 2 2 6 6 DC H2' H 1 2.146 . . 1 . . . B 15 DC H2' . 25724 1 118 . 2 2 6 6 DC H2'' H 1 2.429 . . 1 . . . B 15 DC H2'' . 25724 1 119 . 2 2 6 6 DC H3' H 1 4.835 . . 1 . . . B 15 DC H3' . 25724 1 120 . 2 2 6 6 DC H4' H 1 4.166 . . 1 . . . B 15 DC H4' . 25724 1 121 . 2 2 6 6 DC H5 H 1 5.654 . . 1 . . . B 15 DC H5 . 25724 1 122 . 2 2 6 6 DC H6 H 1 7.552 . . 1 . . . B 15 DC H6 . 25724 1 123 . 2 2 6 6 DC P P 31 -0.684 . . 1 . . . B 15 DC P . 25724 1 124 . 2 2 7 7 DC H1' H 1 5.502 . . 1 . . . B 16 DC H1' . 25724 1 125 . 2 2 7 7 DC H2' H 1 1.984 . . 1 . . . B 16 DC H2' . 25724 1 126 . 2 2 7 7 DC H2'' H 1 2.338 . . 1 . . . B 16 DC H2'' . 25724 1 127 . 2 2 7 7 DC H3' H 1 4.817 . . 1 . . . B 16 DC H3' . 25724 1 128 . 2 2 7 7 DC H4' H 1 4.104 . . 1 . . . B 16 DC H4' . 25724 1 129 . 2 2 7 7 DC H5 H 1 5.662 . . 1 . . . B 16 DC H5 . 25724 1 130 . 2 2 7 7 DC H6 H 1 7.470 . . 1 . . . B 16 DC H6 . 25724 1 131 . 2 2 7 7 DC P P 31 -0.383 . . 1 . . . B 16 DC P . 25724 1 132 . 2 2 8 8 DA H1' H 1 6.308 . . 1 . . . B 17 DA H1' . 25724 1 133 . 2 2 8 8 DA H2 H 1 7.884 . . 1 . . . B 17 DA H2 . 25724 1 134 . 2 2 8 8 DA H2' H 1 2.775 . . 1 . . . B 17 DA H2' . 25724 1 135 . 2 2 8 8 DA H2'' H 1 2.872 . . 1 . . . B 17 DA H2'' . 25724 1 136 . 2 2 8 8 DA H3' H 1 5.013 . . 1 . . . B 17 DA H3' . 25724 1 137 . 2 2 8 8 DA H4' H 1 4.406 . . 1 . . . B 17 DA H4' . 25724 1 138 . 2 2 8 8 DA H8 H 1 8.328 . . 1 . . . B 17 DA H8 . 25724 1 139 . 2 2 8 8 DA P P 31 -0.280 . . 1 . . . B 17 DA P . 25724 1 140 . 2 2 9 9 DT H1' H 1 6.116 . . 1 . . . B 18 DT H1' . 25724 1 141 . 2 2 9 9 DT H2' H 1 2.161 . . 1 . . . B 18 DT H2' . 25724 1 142 . 2 2 9 9 DT H2'' H 1 2.161 . . 1 . . . B 18 DT H2'' . 25724 1 143 . 2 2 9 9 DT H3' H 1 4.519 . . 1 . . . B 18 DT H3' . 25724 1 144 . 2 2 9 9 DT H4' H 1 4.024 . . 1 . . . B 18 DT H4' . 25724 1 145 . 2 2 9 9 DT H6 H 1 7.285 . . 1 . . . B 18 DT H6 . 25724 1 146 . 2 2 9 9 DT H71 H 1 1.561 . . 1 . . . B 18 DT H71 . 25724 1 147 . 2 2 9 9 DT H72 H 1 1.561 . . 1 . . . B 18 DT H72 . 25724 1 148 . 2 2 9 9 DT H73 H 1 1.561 . . 1 . . . B 18 DT H73 . 25724 1 149 . 2 2 9 9 DT P P 31 -0.607 . . 1 . . . B 18 DT P . 25724 1 stop_ save_