################################### # 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 25723 _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 3 '2D 1H-1H NOESY 250 ms' . . . 25723 1 8 '2D 1H-31P CORR' . . . 25723 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 . . 25723 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 6.215 0.002 . 1 . . . A 1 DA H1' . 25723 1 2 . 1 1 1 1 DA H2 H 1 7.995 0.001 . 1 . . . A 1 DA H2 . 25723 1 3 . 1 1 1 1 DA H2' H 1 2.637 0.003 . 1 . . . A 1 DA H2' . 25723 1 4 . 1 1 1 1 DA H2'' H 1 2.790 0.004 . 1 . . . A 1 DA H2'' . 25723 1 5 . 1 1 1 1 DA H3' H 1 4.872 0.001 . 1 . . . A 1 DA H3' . 25723 1 6 . 1 1 1 1 DA H4' H 1 4.269 0.001 . 1 . . . A 1 DA H4' . 25723 1 7 . 1 1 1 1 DA H5' H 1 3.772 0.001 . 1 . . . A 1 DA H5' . 25723 1 8 . 1 1 1 1 DA H5'' H 1 3.772 0.001 . 1 . . . A 1 DA H5'' . 25723 1 9 . 1 1 1 1 DA H8 H 1 8.173 0.002 . 1 . . . A 1 DA H8 . 25723 1 10 . 1 1 2 2 DT H1' H 1 5.536 0.002 . 1 . . . A 2 DT H1' . 25723 1 11 . 1 1 2 2 DT H2' H 1 2.068 0.004 . 1 . . . A 2 DT H2' . 25723 1 12 . 1 1 2 2 DT H2'' H 1 2.301 0.002 . 1 . . . A 2 DT H2'' . 25723 1 13 . 1 1 2 2 DT H3' H 1 4.832 0.002 . 1 . . . A 2 DT H3' . 25723 1 14 . 1 1 2 2 DT H4' H 1 4.142 0.001 . 1 . . . A 2 DT H4' . 25723 1 15 . 1 1 2 2 DT H6 H 1 7.318 0.002 . 1 . . . A 2 DT H6 . 25723 1 16 . 1 1 2 2 DT H71 H 1 1.446 0.001 . 1 . . . A 2 DT H7 . 25723 1 17 . 1 1 2 2 DT H72 H 1 1.446 0.001 . 1 . . . A 2 DT H7 . 25723 1 18 . 1 1 2 2 DT H73 H 1 1.446 0.001 . 1 . . . A 2 DT H7 . 25723 1 19 . 1 1 2 2 DT P P 31 -0.567 0.000 . 1 . . . A 2 DT P . 25723 1 20 . 1 1 3 3 DG H1' H 1 5.491 0.001 . 1 . . . A 3 DG H1' . 25723 1 21 . 1 1 3 3 DG H2' H 1 2.653 0.013 . 1 . . . A 3 DG H2' . 25723 1 22 . 1 1 3 3 DG H2'' H 1 2.682 0.006 . 1 . . . A 3 DG H2'' . 25723 1 23 . 1 1 3 3 DG H3' H 1 4.960 0.001 . 1 . . . A 3 DG H3' . 25723 1 24 . 1 1 3 3 DG H4' H 1 4.318 0.001 . 1 . . . A 3 DG H4' . 25723 1 25 . 1 1 3 3 DG H8 H 1 7.841 0.001 . 1 . . . A 3 DG H8 . 25723 1 26 . 1 1 3 3 DG P P 31 -0.028 0.000 . 1 . . . A 3 DG P . 25723 1 27 . 1 1 4 4 DG H1' H 1 5.714 0.002 . 1 . . . A 4 DG H1' . 25723 1 28 . 1 1 4 4 DG H2' H 1 2.528 0.004 . 1 . . . A 4 DG H2' . 25723 1 29 . 1 1 4 4 DG H2'' H 1 2.861 0.002 . 1 . . . A 4 DG H2'' . 25723 1 30 . 1 1 4 4 DG H3' H 1 4.987 0.002 . 1 . . . A 4 DG H3' . 25723 1 31 . 1 1 4 4 DG H4' H 1 4.336 0.002 . 1 . . . A 4 DG H4' . 25723 1 32 . 1 1 4 4 DG H8 H 1 7.685 0.004 . 1 . . . A 4 DG H8 . 25723 1 33 . 1 1 4 4 DG P P 31 0.020 0.000 . 1 . . . A 4 DG P . 25723 1 34 . 1 1 5 5 4EN H1' H 1 6.035 0.001 . 1 . . . A 5 UB H1' . 25723 1 35 . 1 1 5 5 4EN H2' H 1 2.552 0.002 . 1 . . . A 5 UB H2' . 25723 1 36 . 1 1 5 5 4EN H2'' H 1 2.758 0.003 . 1 . . . A 5 UB H2'' . 25723 1 37 . 1 1 5 5 4EN H3' H 1 4.961 0.002 . 1 . . . A 5 UB H3' . 25723 1 38 . 1 1 5 5 4EN H4' H 1 4.415 0.005 . 1 . . . A 5 UB H4' . 25723 1 39 . 1 1 5 5 4EN H7 H 1 8.108 0.001 . 1 . . . A 5 UB H7 . 25723 1 40 . 1 1 5 5 4EN P P 31 -0.198 0.000 . 1 . . . A 5 UB P . 25723 1 41 . 1 1 6 6 DG H1' H 1 5.768 0.002 . 1 . . . A 6 DG H1' . 25723 1 42 . 1 1 6 6 DG H2' H 1 2.543 0.004 . 1 . . . A 6 DG H2' . 25723 1 43 . 1 1 6 6 DG H2'' H 1 2.627 0.004 . 1 . . . A 6 DG H2'' . 25723 1 44 . 1 1 6 6 DG H3' H 1 4.935 0.003 . 1 . . . A 6 DG H3' . 25723 1 45 . 1 1 6 6 DG H4' H 1 4.394 0.002 . 1 . . . A 6 DG H4' . 25723 1 46 . 1 1 6 6 DG H8 H 1 7.660 0.001 . 1 . . . A 6 DG H8 . 25723 1 47 . 1 1 6 6 DG P P 31 -1.037 0.000 . 1 . . . A 6 DG P . 25723 1 48 . 1 1 7 7 DC H1' H 1 5.903 0.002 . 1 . . . A 7 DC H1' . 25723 1 49 . 1 1 7 7 DC H2' H 1 2.098 0.002 . 1 . . . A 7 DC H2' . 25723 1 50 . 1 1 7 7 DC H2'' H 1 2.507 0.008 . 1 . . . A 7 DC H2'' . 25723 1 51 . 1 1 7 7 DC H3' H 1 4.698 0.001 . 1 . . . A 7 DC H3' . 25723 1 52 . 1 1 7 7 DC H4' H 1 4.190 0.002 . 1 . . . A 7 DC H4' . 25723 1 53 . 1 1 7 7 DC H5 H 1 5.279 0.002 . 1 . . . A 7 DC H5 . 25723 1 54 . 1 1 7 7 DC H6 H 1 7.386 0.002 . 1 . . . A 7 DC H6 . 25723 1 55 . 1 1 7 7 DC P P 31 -0.296 0.000 . 1 . . . A 7 DC P . 25723 1 56 . 1 1 8 8 DT H1' H 1 6.141 0.004 . 1 . . . A 8 DT H1' . 25723 1 57 . 1 1 8 8 DT H2' H 1 2.198 0.007 . 1 . . . A 8 DT H2' . 25723 1 58 . 1 1 8 8 DT H2'' H 1 2.540 0.006 . 1 . . . A 8 DT H2'' . 25723 1 59 . 1 1 8 8 DT H3' H 1 4.882 0.001 . 1 . . . A 8 DT H3' . 25723 1 60 . 1 1 8 8 DT H4' H 1 4.180 0.002 . 1 . . . A 8 DT H4' . 25723 1 61 . 1 1 8 8 DT H6 H 1 7.515 0.001 . 1 . . . A 8 DT H6 . 25723 1 62 . 1 1 8 8 DT H71 H 1 1.671 0.001 . 1 . . . A 8 DT H7 . 25723 1 63 . 1 1 8 8 DT H72 H 1 1.671 0.001 . 1 . . . A 8 DT H7 . 25723 1 64 . 1 1 8 8 DT H73 H 1 1.671 0.001 . 1 . . . A 8 DT H7 . 25723 1 65 . 1 1 8 8 DT P P 31 -0.686 0.000 . 1 . . . A 8 DT P . 25723 1 66 . 1 1 9 9 DC H1' H 1 6.297 0.001 . 1 . . . A 9 DC H1' . 25723 1 67 . 1 1 9 9 DC H2' H 1 2.288 0.000 . 1 . . . A 9 DC H2' . 25723 1 68 . 1 1 9 9 DC H2'' H 1 2.288 0.001 . 1 . . . A 9 DC H2'' . 25723 1 69 . 1 1 9 9 DC H3' H 1 4.590 0.001 . 1 . . . A 9 DC H3' . 25723 1 70 . 1 1 9 9 DC H4' H 1 4.034 0.003 . 1 . . . A 9 DC H4' . 25723 1 71 . 1 1 9 9 DC H5 H 1 5.829 0.003 . 1 . . . A 9 DC H5 . 25723 1 72 . 1 1 9 9 DC H6 H 1 7.677 0.003 . 1 . . . A 9 DC H6 . 25723 1 73 . 1 1 9 9 DC P P 31 -0.309 0.000 . 1 . . . A 9 DC P . 25723 1 74 . 2 2 1 1 DG H1' H 1 5.572 0.001 . 1 . . . B 10 DG H1' . 25723 1 75 . 2 2 1 1 DG H2' H 1 2.512 0.002 . 1 . . . B 10 DG H2' . 25723 1 76 . 2 2 1 1 DG H2'' H 1 2.708 0.003 . 1 . . . B 10 DG H2'' . 25723 1 77 . 2 2 1 1 DG H3' H 1 4.843 0.001 . 1 . . . B 10 DG H3' . 25723 1 78 . 2 2 1 1 DG H4' H 1 4.172 0.001 . 1 . . . B 10 DG H4' . 25723 1 79 . 2 2 1 1 DG H5' H 1 3.676 0.000 . 1 . . . B 10 DG H5' . 25723 1 80 . 2 2 1 1 DG H5'' H 1 3.676 0.000 . 1 . . . B 10 DG H5'' . 25723 1 81 . 2 2 1 1 DG H8 H 1 7.888 0.001 . 1 . . . B 10 DG H8 . 25723 1 82 . 2 2 2 2 DA H1' H 1 6.072 0.002 . 1 . . . B 11 DA H1' . 25723 1 83 . 2 2 2 2 DA H2 H 1 7.838 0.001 . 1 . . . B 11 DA H2 . 25723 1 84 . 2 2 2 2 DA H2' H 1 2.788 0.003 . 1 . . . B 11 DA H2' . 25723 1 85 . 2 2 2 2 DA H2'' H 1 2.927 0.002 . 1 . . . B 11 DA H2'' . 25723 1 86 . 2 2 2 2 DA H3' H 1 5.071 0.001 . 1 . . . B 11 DA H3' . 25723 1 87 . 2 2 2 2 DA H4' H 1 4.441 0.001 . 1 . . . B 11 DA H4' . 25723 1 88 . 2 2 2 2 DA H5' H 1 4.184 0.002 . 1 . . . B 11 DA H5' . 25723 1 89 . 2 2 2 2 DA H5'' H 1 4.085 0.000 . 1 . . . B 11 DA H5'' . 25723 1 90 . 2 2 2 2 DA H8 H 1 8.208 0.005 . 1 . . . B 11 DA H8 . 25723 1 91 . 2 2 2 2 DA P P 31 -0.348 0.000 . 1 . . . B 11 DA P . 25723 1 92 . 2 2 3 3 DG H1' H 1 5.831 0.002 . 1 . . . B 12 DG H1' . 25723 1 93 . 2 2 3 3 DG H2' H 1 2.547 0.003 . 1 . . . B 12 DG H2' . 25723 1 94 . 2 2 3 3 DG H2'' H 1 2.655 0.005 . 1 . . . B 12 DG H2'' . 25723 1 95 . 2 2 3 3 DG H3' H 1 4.981 0.002 . 1 . . . B 12 DG H3' . 25723 1 96 . 2 2 3 3 DG H4' H 1 4.423 0.001 . 1 . . . B 12 DG H4' . 25723 1 97 . 2 2 3 3 DG H8 H 1 7.704 0.005 . 1 . . . B 12 DG H8 . 25723 1 98 . 2 2 3 3 DG P P 31 -0.461 0.000 . 1 . . . B 12 DG P . 25723 1 99 . 2 2 4 4 DC H1' H 1 6.000 0.002 . 1 . . . B 13 DC H1' . 25723 1 100 . 2 2 4 4 DC H2' H 1 1.936 0.002 . 1 . . . B 13 DC H2' . 25723 1 101 . 2 2 4 4 DC H2'' H 1 2.510 0.004 . 1 . . . B 13 DC H2'' . 25723 1 102 . 2 2 4 4 DC H3' H 1 4.804 0.003 . 1 . . . B 13 DC H3' . 25723 1 103 . 2 2 4 4 DC H4' H 1 4.220 0.001 . 1 . . . B 13 DC H4' . 25723 1 104 . 2 2 4 4 DC H5 H 1 5.222 0.002 . 1 . . . B 13 DC H5 . 25723 1 105 . 2 2 4 4 DC H6 H 1 7.326 0.003 . 1 . . . B 13 DC H6 . 25723 1 106 . 2 2 4 4 DC P P 31 -0.400 0.000 . 1 . . . B 13 DC P . 25723 1 107 . 2 2 5 5 DT H1' H 1 5.771 0.004 . 1 . . . B 14 DT H1' . 25723 1 108 . 2 2 5 5 DT H2' H 1 2.266 0.017 . 1 . . . B 14 DT H2' . 25723 1 109 . 2 2 5 5 DT H2'' H 1 2.327 0.004 . 1 . . . B 14 DT H2'' . 25723 1 110 . 2 2 5 5 DT H3' H 1 4.855 0.006 . 1 . . . B 14 DT H3' . 25723 1 111 . 2 2 5 5 DT H4' H 1 4.195 0.001 . 1 . . . B 14 DT H4' . 25723 1 112 . 2 2 5 5 DT H6 H 1 7.432 0.002 . 1 . . . B 14 DT H6 . 25723 1 113 . 2 2 5 5 DT H71 H 1 1.594 0.002 . 1 . . . B 14 DT H7 . 25723 1 114 . 2 2 5 5 DT H72 H 1 1.594 0.002 . 1 . . . B 14 DT H7 . 25723 1 115 . 2 2 5 5 DT H73 H 1 1.594 0.002 . 1 . . . B 14 DT H7 . 25723 1 116 . 2 2 5 5 DT P P 31 -0.672 0.000 . 1 . . . B 14 DT P . 25723 1 117 . 2 2 6 6 DC H1' H 1 6.012 0.002 . 1 . . . B 15 DC H1' . 25723 1 118 . 2 2 6 6 DC H2' H 1 2.223 0.003 . 1 . . . B 15 DC H2' . 25723 1 119 . 2 2 6 6 DC H2'' H 1 2.462 0.004 . 1 . . . B 15 DC H2'' . 25723 1 120 . 2 2 6 6 DC H3' H 1 4.881 0.001 . 1 . . . B 15 DC H3' . 25723 1 121 . 2 2 6 6 DC H4' H 1 4.218 0.002 . 1 . . . B 15 DC H4' . 25723 1 122 . 2 2 6 6 DC H5 H 1 5.764 0.003 . 1 . . . B 15 DC H5 . 25723 1 123 . 2 2 6 6 DC H6 H 1 7.622 0.002 . 1 . . . B 15 DC H6 . 25723 1 124 . 2 2 6 6 DC P P 31 0.001 0.000 . 1 . . . B 15 DC P . 25723 1 125 . 2 2 7 7 DC H1' H 1 5.450 0.002 . 1 . . . B 16 DC H1' . 25723 1 126 . 2 2 7 7 DC H2' H 1 1.994 0.002 . 1 . . . B 16 DC H2' . 25723 1 127 . 2 2 7 7 DC H2'' H 1 2.323 0.002 . 1 . . . B 16 DC H2'' . 25723 1 128 . 2 2 7 7 DC H3' H 1 4.837 0.001 . 1 . . . B 16 DC H3' . 25723 1 129 . 2 2 7 7 DC H4' H 1 4.097 0.001 . 1 . . . B 16 DC H4' . 25723 1 130 . 2 2 7 7 DC H5 H 1 5.701 0.002 . 1 . . . B 16 DC H5 . 25723 1 131 . 2 2 7 7 DC H6 H 1 7.469 0.002 . 1 . . . B 16 DC H6 . 25723 1 132 . 2 2 7 7 DC P P 31 -0.447 0.000 . 1 . . . B 16 DC P . 25723 1 133 . 2 2 8 8 DA H1' H 1 6.328 0.002 . 1 . . . B 17 DA H1' . 25723 1 134 . 2 2 8 8 DA H2 H 1 7.924 0.001 . 1 . . . B 17 DA H2 . 25723 1 135 . 2 2 8 8 DA H2' H 1 2.811 0.005 . 1 . . . B 17 DA H2' . 25723 1 136 . 2 2 8 8 DA H2'' H 1 2.886 0.005 . 1 . . . B 17 DA H2'' . 25723 1 137 . 2 2 8 8 DA H3' H 1 5.034 0.001 . 1 . . . B 17 DA H3' . 25723 1 138 . 2 2 8 8 DA H4' H 1 4.422 0.001 . 1 . . . B 17 DA H4' . 25723 1 139 . 2 2 8 8 DA H5' H 1 4.144 0.001 . 1 . . . B 17 DA H5' . 25723 1 140 . 2 2 8 8 DA H5'' H 1 4.094 0.000 . 1 . . . B 17 DA H5'' . 25723 1 141 . 2 2 8 8 DA H8 H 1 8.362 0.001 . 1 . . . B 17 DA H8 . 25723 1 142 . 2 2 8 8 DA P P 31 -0.109 0.000 . 1 . . . B 17 DA P . 25723 1 143 . 2 2 9 9 DT H1' H 1 6.126 0.001 . 1 . . . B 18 DT H1' . 25723 1 144 . 2 2 9 9 DT H2' H 1 2.176 0.002 . 1 . . . B 18 DT H2' . 25723 1 145 . 2 2 9 9 DT H2'' H 1 2.176 0.002 . 1 . . . B 18 DT H2'' . 25723 1 146 . 2 2 9 9 DT H3' H 1 4.526 0.001 . 1 . . . B 18 DT H3' . 25723 1 147 . 2 2 9 9 DT H4' H 1 4.037 0.001 . 1 . . . B 18 DT H4' . 25723 1 148 . 2 2 9 9 DT H6 H 1 7.301 0.001 . 1 . . . B 18 DT H6 . 25723 1 149 . 2 2 9 9 DT H71 H 1 1.596 0.002 . 1 . . . B 18 DT H7 . 25723 1 150 . 2 2 9 9 DT H72 H 1 1.596 0.002 . 1 . . . B 18 DT H7 . 25723 1 151 . 2 2 9 9 DT H73 H 1 1.596 0.002 . 1 . . . B 18 DT H7 . 25723 1 152 . 2 2 9 9 DT P P 31 -0.474 0.000 . 1 . . . B 18 DT P . 25723 1 stop_ save_