################################### # 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 30115 _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 $chem_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 NOESY 250 ms' . . . 30115 1 9 '2D NOESY 150 ms' . . . 30115 1 10 '2D 1H-31P CORR' . . . 30115 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 4 $software_4 . . 30115 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 0.001 58 . . . . A 1 DA H1' . 30115 1 2 . 1 1 1 1 DA H2 H 1 7.982 0.001 26 . . . . A 1 DA H2 . 30115 1 3 . 1 1 1 1 DA H2' H 1 2.656 0.002 25 . . . . A 1 DA H2' . 30115 1 4 . 1 1 1 1 DA H2'' H 1 2.811 0.004 27 . . . . A 1 DA H2'' . 30115 1 5 . 1 1 1 1 DA H3' H 1 4.876 0.002 51 . . . . A 1 DA H3' . 30115 1 6 . 1 1 1 1 DA H4' H 1 4.274 0.002 41 . . . . A 1 DA H4' . 30115 1 7 . 1 1 1 1 DA H8 H 1 8.178 0.002 34 . . . . A 1 DA H8 . 30115 1 8 . 1 1 2 2 DT H1' H 1 5.587 0.002 44 . . . . A 2 DT H1' . 30115 1 9 . 1 1 2 2 DT H2' H 1 2.095 0.002 21 . . . . A 2 DT H2' . 30115 1 10 . 1 1 2 2 DT H2'' H 1 2.356 0.001 23 . . . . A 2 DT H2'' . 30115 1 11 . 1 1 2 2 DT H3' H 1 4.845 0.000 1 . . . . A 2 DT H3' . 30115 1 12 . 1 1 2 2 DT H4' H 1 4.161 0.002 18 . . . . A 2 DT H4' . 30115 1 13 . 1 1 2 2 DT H6 H 1 7.317 0.002 43 . . . . A 2 DT H6 . 30115 1 14 . 1 1 2 2 DT H71 H 1 1.407 0.001 32 . . . . A 2 DT H71 . 30115 1 15 . 1 1 2 2 DT H72 H 1 1.407 0.001 32 . . . . A 2 DT H71 . 30115 1 16 . 1 1 2 2 DT H73 H 1 1.407 0.001 32 . . . . A 2 DT H71 . 30115 1 17 . 1 1 2 2 DT P P 31 -0.68 . . . . . . A 2 DT P . 30115 1 18 . 1 1 3 3 DG H1' H 1 5.578 0.003 38 . . . . A 3 DG H1' . 30115 1 19 . 1 1 3 3 DG H2' H 1 2.646 0.004 24 . . . . A 3 DG H2' . 30115 1 20 . 1 1 3 3 DG H2'' H 1 2.724 0.003 24 . . . . A 3 DG H2'' . 30115 1 21 . 1 1 3 3 DG H3' H 1 4.986 0.003 40 . . . . A 3 DG H3' . 30115 1 22 . 1 1 3 3 DG H4' H 1 4.337 0.003 38 . . . . A 3 DG H4' . 30115 1 23 . 1 1 3 3 DG H8 H 1 7.821 0.017 42 . . . . A 3 DG H8 . 30115 1 24 . 1 1 3 3 DG P P 31 -0.19 . . . . . . A 3 DG P . 30115 1 25 . 1 1 4 4 DG H1' H 1 5.589 0.003 42 . . . . A 4 DG H1' . 30115 1 26 . 1 1 4 4 DG H2' H 1 2.613 0.002 25 . . . . A 4 DG H2' . 30115 1 27 . 1 1 4 4 DG H2'' H 1 2.733 0.002 21 . . . . A 4 DG H2'' . 30115 1 28 . 1 1 4 4 DG H3' H 1 5.018 0.002 35 . . . . A 4 DG H3' . 30115 1 29 . 1 1 4 4 DG H4' H 1 4.382 0.002 43 . . . . A 4 DG H4' . 30115 1 30 . 1 1 4 4 DG H8 H 1 7.743 0.001 37 . . . . A 4 DG H8 . 30115 1 31 . 1 1 4 4 DG P P 31 -0.31 . . . . . . A 4 DG P . 30115 1 32 . 1 1 5 5 DA H1' H 1 6.080 0.002 59 . . . . A 5 DA H1' . 30115 1 33 . 1 1 5 5 DA H2 H 1 7.671 0.001 11 . . . . A 5 DA H2 . 30115 1 34 . 1 1 5 5 DA H2' H 1 2.738 0.003 29 . . . . A 5 DA H2' . 30115 1 35 . 1 1 5 5 DA H2'' H 1 2.800 0.004 27 . . . . A 5 DA H2'' . 30115 1 36 . 1 1 5 5 DA H3' H 1 5.016 0.002 39 . . . . A 5 DA H3' . 30115 1 37 . 1 1 5 5 DA H4' H 1 4.443 0.001 40 . . . . A 5 DA H4' . 30115 1 38 . 1 1 5 5 DA H8 H 1 8.031 0.002 51 . . . . A 5 DA H8 . 30115 1 39 . 1 1 5 5 DA P P 31 -0.39 . . . . . . A 5 DA P . 30115 1 40 . 1 1 6 6 G H1' H 1 5.492 0.002 47 . . . . A 6 G H1' . 30115 1 41 . 1 1 6 6 G H2' H 1 4.561 0.050 14 . . . . A 6 G H2' . 30115 1 42 . 1 1 6 6 G H3' H 1 4.605 0.005 56 . . . . A 6 G H3' . 30115 1 43 . 1 1 6 6 G H4' H 1 4.488 0.042 16 . . . . A 6 G H4' . 30115 1 44 . 1 1 6 6 G H8 H 1 7.512 0.006 39 . . . . A 6 G H8 . 30115 1 45 . 1 1 6 6 G P P 31 -0.40 . . . . . . A 6 G P . 30115 1 46 . 1 1 7 7 DC H1' H 1 5.778 0.002 47 . . . . A 7 DC H1' . 30115 1 47 . 1 1 7 7 DC H2' H 1 2.266 0.002 26 . . . . A 7 DC H2' . 30115 1 48 . 1 1 7 7 DC H2'' H 1 2.506 0.004 32 . . . . A 7 DC H2'' . 30115 1 49 . 1 1 7 7 DC H3' H 1 4.521 0.002 44 . . . . A 7 DC H3' . 30115 1 50 . 1 1 7 7 DC H4' H 1 4.214 0.002 25 . . . . A 7 DC H4' . 30115 1 51 . 1 1 7 7 DC H5 H 1 5.169 0.004 35 . . . . A 7 DC H5 . 30115 1 52 . 1 1 7 7 DC H6 H 1 7.537 0.002 35 . . . . A 7 DC H6 . 30115 1 53 . 1 1 7 7 DC P P 31 0.50 . . . . . . A 7 DC P . 30115 1 54 . 1 1 8 8 DT H1' H 1 6.152 0.003 47 . . . . A 8 DT H1' . 30115 1 55 . 1 1 8 8 DT H2' H 1 2.237 0.003 31 . . . . A 8 DT H2' . 30115 1 56 . 1 1 8 8 DT H2'' H 1 2.575 0.004 31 . . . . A 8 DT H2'' . 30115 1 57 . 1 1 8 8 DT H3' H 1 4.877 0.003 35 . . . . A 8 DT H3' . 30115 1 58 . 1 1 8 8 DT H4' H 1 4.223 0.003 24 . . . . A 8 DT H4' . 30115 1 59 . 1 1 8 8 DT H6 H 1 7.698 0.002 38 . . . . A 8 DT H6 . 30115 1 60 . 1 1 8 8 DT H71 H 1 1.603 0.001 54 . . . . A 8 DT H71 . 30115 1 61 . 1 1 8 8 DT H72 H 1 1.603 0.001 54 . . . . A 8 DT H71 . 30115 1 62 . 1 1 8 8 DT H73 H 1 1.603 0.001 54 . . . . A 8 DT H71 . 30115 1 63 . 1 1 8 8 DT P P 31 -1.12 . . . . . . A 8 DT P . 30115 1 64 . 1 1 9 9 DC H1' H 1 6.288 0.002 40 . . . . A 9 DC H1' . 30115 1 65 . 1 1 9 9 DC H2' H 1 2.277 0.001 24 . . . . A 9 DC H2' . 30115 1 66 . 1 1 9 9 DC H2'' H 1 2.276 0.001 24 . . . . A 9 DC H2'' . 30115 1 67 . 1 1 9 9 DC H3' H 1 4.584 0.003 37 . . . . A 9 DC H3' . 30115 1 68 . 1 1 9 9 DC H4' H 1 4.020 0.002 25 . . . . A 9 DC H4' . 30115 1 69 . 1 1 9 9 DC H5 H 1 5.772 0.002 46 . . . . A 9 DC H5 . 30115 1 70 . 1 1 9 9 DC H6 H 1 7.687 0.003 32 . . . . A 9 DC H6 . 30115 1 71 . 1 1 9 9 DC P P 31 -0.47 . . . . . . A 9 DC P . 30115 1 72 . 2 2 1 1 DG H1' H 1 5.658 0.002 55 . . . . B 10 DG H1' . 30115 1 73 . 2 2 1 1 DG H2' H 1 2.580 0.054 21 . . . . B 10 DG H2' . 30115 1 74 . 2 2 1 1 DG H2'' H 1 2.751 0.003 21 . . . . B 10 DG H2'' . 30115 1 75 . 2 2 1 1 DG H3' H 1 4.865 0.003 33 . . . . B 10 DG H3' . 30115 1 76 . 2 2 1 1 DG H4' H 1 4.202 0.003 34 . . . . B 10 DG H4' . 30115 1 77 . 2 2 1 1 DG H8 H 1 7.912 0.001 35 . . . . B 10 DG H8 . 30115 1 78 . 2 2 2 2 DA H1' H 1 6.138 0.004 49 . . . . B 11 DA H1' . 30115 1 79 . 2 2 2 2 DA H2 H 1 7.833 0.002 21 . . . . B 11 DA H2 . 30115 1 80 . 2 2 2 2 DA H2' H 1 2.766 0.030 29 . . . . B 11 DA H2' . 30115 1 81 . 2 2 2 2 DA H2'' H 1 2.947 0.003 29 . . . . B 11 DA H2'' . 30115 1 82 . 2 2 2 2 DA H3' H 1 5.073 0.002 42 . . . . B 11 DA H3' . 30115 1 83 . 2 2 2 2 DA H4' H 1 4.460 0.001 36 . . . . B 11 DA H4' . 30115 1 84 . 2 2 2 2 DA H8 H 1 8.185 0.001 52 . . . . B 11 DA H8 . 30115 1 85 . 2 2 2 2 DA P P 31 -0.53 . . . . . . B 11 DA P . 30115 1 86 . 2 2 3 3 DG H1' H 1 5.830 0.001 54 . . . . B 12 DG H1' . 30115 1 87 . 2 2 3 3 DG H2' H 1 2.536 0.004 33 . . . . B 12 DG H2' . 30115 1 88 . 2 2 3 3 DG H2'' H 1 2.665 0.003 33 . . . . B 12 DG H2'' . 30115 1 89 . 2 2 3 3 DG H3' H 1 4.955 0.002 44 . . . . B 12 DG H3' . 30115 1 90 . 2 2 3 3 DG H4' H 1 4.420 0.002 44 . . . . B 12 DG H4' . 30115 1 91 . 2 2 3 3 DG H8 H 1 7.617 0.002 61 . . . . B 12 DG H8 . 30115 1 92 . 2 2 3 3 DG P P 31 -0.57 . . . . . . B 12 DG P . 30115 1 93 . 2 2 4 4 DC H1' H 1 5.832 0.002 46 . . . . B 13 DC H1' . 30115 1 94 . 2 2 4 4 DC H2' H 1 2.033 0.002 31 . . . . B 13 DC H2' . 30115 1 95 . 2 2 4 4 DC H2'' H 1 2.500 0.003 31 . . . . B 13 DC H2'' . 30115 1 96 . 2 2 4 4 DC H3' H 1 4.633 0.002 54 . . . . B 13 DC H3' . 30115 1 97 . 2 2 4 4 DC H4' H 1 4.216 0.001 28 . . . . B 13 DC H4' . 30115 1 98 . 2 2 4 4 DC H5 H 1 5.158 0.003 59 . . . . B 13 DC H5 . 30115 1 99 . 2 2 4 4 DC H6 H 1 7.288 0.003 45 . . . . B 13 DC H6 . 30115 1 100 . 2 2 4 4 DC P P 31 -0.45 . . . . . . B 13 DC P . 30115 1 101 . 2 2 5 5 DT H1' H 1 6.098 0.002 51 . . . . B 14 DT H1' . 30115 1 102 . 2 2 5 5 DT H2' H 1 2.220 0.001 31 . . . . B 14 DT H2' . 30115 1 103 . 2 2 5 5 DT H2'' H 1 2.566 0.003 27 . . . . B 14 DT H2'' . 30115 1 104 . 2 2 5 5 DT H3' H 1 4.886 0.002 51 . . . . B 14 DT H3' . 30115 1 105 . 2 2 5 5 DT H4' H 1 4.242 0.001 21 . . . . B 14 DT H4' . 30115 1 106 . 2 2 5 5 DT H6 H 1 7.480 0.002 43 . . . . B 14 DT H6 . 30115 1 107 . 2 2 5 5 DT H71 H 1 1.538 0.002 58 . . . . B 14 DT H71 . 30115 1 108 . 2 2 5 5 DT H72 H 1 1.538 0.002 58 . . . . B 14 DT H71 . 30115 1 109 . 2 2 5 5 DT H73 H 1 1.538 0.002 58 . . . . B 14 DT H71 . 30115 1 110 . 2 2 5 5 DT P P 31 -0.92 . . . . . . B 14 DT P . 30115 1 111 . 2 2 6 6 DC H1' H 1 5.927 0.001 43 . . . . B 15 DC H1' . 30115 1 112 . 2 2 6 6 DC H2' H 1 2.148 0.003 29 . . . . B 15 DC H2' . 30115 1 113 . 2 2 6 6 DC H2'' H 1 2.420 0.002 33 . . . . B 15 DC H2'' . 30115 1 114 . 2 2 6 6 DC H3' H 1 4.838 0.000 1 . . . . B 15 DC H3' . 30115 1 115 . 2 2 6 6 DC H4' H 1 4.168 0.002 22 . . . . B 15 DC H4' . 30115 1 116 . 2 2 6 6 DC H5 H 1 5.634 0.008 55 . . . . B 15 DC H5 . 30115 1 117 . 2 2 6 6 DC H6 H 1 7.546 0.002 35 . . . . B 15 DC H6 . 30115 1 118 . 2 2 6 6 DC P P 31 -0.70 . . . . . . B 15 DC P . 30115 1 119 . 2 2 7 7 DC H1' H 1 5.472 0.001 35 . . . . B 16 DC H1' . 30115 1 120 . 2 2 7 7 DC H2' H 1 2.010 0.003 25 . . . . B 16 DC H2' . 30115 1 121 . 2 2 7 7 DC H2'' H 1 2.344 0.002 27 . . . . B 16 DC H2'' . 30115 1 122 . 2 2 7 7 DC H3' H 1 4.826 0.001 5 . . . . B 16 DC H3' . 30115 1 123 . 2 2 7 7 DC H4' H 1 4.114 0.002 22 . . . . B 16 DC H4' . 30115 1 124 . 2 2 7 7 DC H5 H 1 5.660 0.001 29 . . . . B 16 DC H5 . 30115 1 125 . 2 2 7 7 DC H6 H 1 7.474 0.002 33 . . . . B 16 DC H6 . 30115 1 126 . 2 2 7 7 DC P P 31 -0.36 . . . . . . B 16 DC P . 30115 1 127 . 2 2 8 8 DA H1' H 1 6.311 0.002 65 . . . . B 17 DA H1' . 30115 1 128 . 2 2 8 8 DA H2 H 1 7.886 0.003 21 . . . . B 17 DA H2 . 30115 1 129 . 2 2 8 8 DA H2' H 1 2.777 0.002 31 . . . . B 17 DA H2' . 30115 1 130 . 2 2 8 8 DA H2'' H 1 2.884 0.003 31 . . . . B 17 DA H2'' . 30115 1 131 . 2 2 8 8 DA H3' H 1 5.018 0.002 49 . . . . B 17 DA H3' . 30115 1 132 . 2 2 8 8 DA H4' H 1 4.414 0.002 40 . . . . B 17 DA H4' . 30115 1 133 . 2 2 8 8 DA H8 H 1 8.337 0.002 53 . . . . B 17 DA H8 . 30115 1 134 . 2 2 8 8 DA P P 31 -0.23 . . . . . . B 17 DA P . 30115 1 135 . 2 2 9 9 DT H1' H 1 6.114 0.003 50 . . . . B 18 DT H1' . 30115 1 136 . 2 2 9 9 DT H2' H 1 2.161 0.001 32 . . . . B 18 DT H2' . 30115 1 137 . 2 2 9 9 DT H2'' H 1 2.161 0.001 32 . . . . B 18 DT H2'' . 30115 1 138 . 2 2 9 9 DT H3' H 1 4.522 0.002 31 . . . . B 18 DT H3' . 30115 1 139 . 2 2 9 9 DT H4' H 1 4.022 0.001 22 . . . . B 18 DT H4' . 30115 1 140 . 2 2 9 9 DT H6 H 1 7.270 0.001 41 . . . . B 18 DT H6 . 30115 1 141 . 2 2 9 9 DT H71 H 1 1.547 0.002 36 . . . . B 18 DT H71 . 30115 1 142 . 2 2 9 9 DT H72 H 1 1.547 0.002 36 . . . . B 18 DT H71 . 30115 1 143 . 2 2 9 9 DT H73 H 1 1.547 0.002 36 . . . . B 18 DT H71 . 30115 1 144 . 2 2 9 9 DT P P 31 -0.60 . . . . . . B 18 DT P . 30115 1 stop_ save_