################################### # 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 34596 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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 1H-1H NOESY' . . . 34596 1 2 '2D 1H-1H TOCSY' . . . 34596 1 3 '2D 1H-1H NOESY' . . . 34596 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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.Ambiguity_set_ID _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 5.607 0.002 . . . . . . A 1 DG H1' . 34596 1 2 . 1 . 1 1 1 DG H2' H 1 2.337 0.003 . . . . . . A 1 DG H2' . 34596 1 3 . 1 . 1 1 1 DG H2'' H 1 2.433 0.003 . . . . . . A 1 DG H2'' . 34596 1 4 . 1 . 1 1 1 DG H3' H 1 4.478 0.002 . . . . . . A 1 DG H3' . 34596 1 5 . 1 . 1 1 1 DG H4' H 1 3.890 0.001 . . . . . . A 1 DG H4' . 34596 1 6 . 1 . 1 1 1 DG H8 H 1 7.584 0.002 . . . . . . A 1 DG H8 . 34596 1 7 . 1 . 1 2 2 DT H1' H 1 5.410 0.002 . . . . . . A 2 DT H1' . 34596 1 8 . 1 . 1 2 2 DT H2' H 1 1.919 0.003 . . . . . . A 2 DT H2' . 34596 1 9 . 1 . 1 2 2 DT H2'' H 1 2.230 0.002 . . . . . . A 2 DT H2'' . 34596 1 10 . 1 . 1 2 2 DT H3 H 1 13.347 0.002 . . . . . . A 2 DT H3 . 34596 1 11 . 1 . 1 2 2 DT H3' H 1 4.597 0.002 . . . . . . A 2 DT H3' . 34596 1 12 . 1 . 1 2 2 DT H4' H 1 3.928 0.002 . . . . . . A 2 DT H4' . 34596 1 13 . 1 . 1 2 2 DT H6 H 1 7.145 0.001 . . . . . . A 2 DT H6 . 34596 1 14 . 1 . 1 2 2 DT H71 H 1 1.052 0.002 . . . . . . A 2 DT H71 . 34596 1 15 . 1 . 1 2 2 DT H72 H 1 1.052 0.002 . . . . . . A 2 DT H72 . 34596 1 16 . 1 . 1 2 2 DT H73 H 1 1.052 0.002 . . . . . . A 2 DT H73 . 34596 1 17 . 1 . 1 3 3 DA H1' H 1 5.783 0.003 . . . . . . A 3 DA H1' . 34596 1 18 . 1 . 1 3 3 DA H2 H 1 7.030 0.002 . . . . . . A 3 DA H2 . 34596 1 19 . 1 . 1 3 3 DA H2' H 1 2.308 0.002 . . . . . . A 3 DA H2' . 34596 1 20 . 1 . 1 3 3 DA H2'' H 1 2.430 0.002 . . . . . . A 3 DA H2'' . 34596 1 21 . 1 . 1 3 3 DA H3' H 1 4.698 0.001 . . . . . . A 3 DA H3' . 34596 1 22 . 1 . 1 3 3 DA H8 H 1 7.937 0.001 . . . . . . A 3 DA H8 . 34596 1 23 . 1 . 1 4 4 DC H1' H 1 5.306 0.001 . . . . . . A 4 DC H1' . 34596 1 24 . 1 . 1 4 4 DC H2' H 1 1.171 0.003 . . . . . . A 4 DC H2' . 34596 1 25 . 1 . 1 4 4 DC H2'' H 1 1.826 0.003 . . . . . . A 4 DC H2'' . 34596 1 26 . 1 . 1 4 4 DC H3' H 1 4.442 0.002 . . . . . . A 4 DC H3' . 34596 1 27 . 1 . 1 4 4 DC H4' H 1 3.810 0.001 . . . . . . A 4 DC H4' . 34596 1 28 . 1 . 1 4 4 DC H5 H 1 4.373 0.002 . . . . . . A 4 DC H5 . 34596 1 29 . 1 . 1 4 4 DC H6 H 1 6.525 0.001 . . . . . . A 4 DC H6 . 34596 1 30 . 1 . 1 4 4 DC H41 H 1 6.368 0.002 . . . . . . A 4 DC H41 . 34596 1 31 . 1 . 1 4 4 DC H42 H 1 7.516 0.002 . . . . . . A 4 DC H42 . 34596 1 32 . 1 . 1 5 5 U7T H1' H 1 5.631 0.002 . . . . . . A 5 U7T H1' . 34596 1 33 . 1 . 1 5 5 U7T H2 H 1 8.533 0.001 . . . . . . A 5 U7T H4 . 34596 1 34 . 1 . 1 5 5 U7T H2' H 1 2.256 0.003 . . . . . . A 5 U7T H2' . 34596 1 35 . 1 . 1 5 5 U7T H2'' H 1 2.994 0.003 . . . . . . A 5 U7T H2'' . 34596 1 36 . 1 . 1 5 5 U7T H3' H 1 4.636 0.001 . . . . . . A 5 U7T H3' . 34596 1 37 . 1 . 1 5 5 U7T H4' H 1 3.928 0.002 . . . . . . A 5 U7T H4' . 34596 1 38 . 1 . 1 5 5 U7T H5' H 1 3.764 0.002 . . . . . . A 5 U7T H5' . 34596 1 39 . 1 . 1 5 5 U7T H5'' H 1 3.811 0.004 . . . . . . A 5 U7T H5'' . 34596 1 40 . 1 . 1 5 5 U7T H7 H 1 13.470 0.005 . . . . . . A 5 U7T H2 . 34596 1 41 . 1 . 1 5 5 U7T H10 H 1 7.322 0.001 . . . . . . A 5 U7T H5 . 34596 1 42 . 1 . 1 5 5 U7T H11 H 1 6.957 0.002 . . . . . . A 5 U7T H6 . 34596 1 43 . 1 . 1 6 6 DC H1' H 1 4.859 0.002 . . . . . . A 6 DC H1' . 34596 1 44 . 1 . 1 6 6 DC H2' H 1 1.871 0.003 . . . . . . A 6 DC H2' . 34596 1 45 . 1 . 1 6 6 DC H2'' H 1 2.030 0.002 . . . . . . A 6 DC H2'' . 34596 1 46 . 1 . 1 6 6 DC H3' H 1 4.533 0.001 . . . . . . A 6 DC H3' . 34596 1 47 . 1 . 1 6 6 DC H4' H 1 3.816 0.001 . . . . . . A 6 DC H4' . 34596 1 48 . 1 . 1 6 6 DC H5 H 1 4.976 0.001 . . . . . . A 6 DC H5 . 34596 1 49 . 1 . 1 6 6 DC H6 H 1 7.233 0.001 . . . . . . A 6 DC H6 . 34596 1 50 . 1 . 1 6 6 DC H41 H 1 5.840 0.004 . . . . . . A 6 DC H41 . 34596 1 51 . 1 . 1 6 6 DC H42 H 1 7.176 0.001 . . . . . . A 6 DC H42 . 34596 1 52 . 1 . 1 7 7 DA H1' H 1 5.922 0.002 . . . . . . A 7 DA H1' . 34596 1 53 . 1 . 1 7 7 DA H2 H 1 7.292 0.001 . . . . . . A 7 DA H2 . 34596 1 54 . 1 . 1 7 7 DA H2' H 1 2.377 0.003 . . . . . . A 7 DA H2' . 34596 1 55 . 1 . 1 7 7 DA H2'' H 1 2.593 0.003 . . . . . . A 7 DA H2'' . 34596 1 56 . 1 . 1 7 7 DA H3' H 1 4.708 0.002 . . . . . . A 7 DA H3' . 34596 1 57 . 1 . 1 7 7 DA H4' H 1 4.121 0.001 . . . . . . A 7 DA H4' . 34596 1 58 . 1 . 1 7 7 DA H8 H 1 8.000 0.001 . . . . . . A 7 DA H8 . 34596 1 59 . 1 . 1 8 8 DT H1' H 1 5.426 0.002 . . . . . . A 8 DT H1' . 34596 1 60 . 1 . 1 8 8 DT H2' H 1 1.532 0.007 . . . . . . A 8 DT H2' . 34596 1 61 . 1 . 1 8 8 DT H2'' H 1 1.979 0.004 . . . . . . A 8 DT H2'' . 34596 1 62 . 1 . 1 8 8 DT H3 H 1 13.367 0.002 . . . . . . A 8 DT H3 . 34596 1 63 . 1 . 1 8 8 DT H3' H 1 4.515 0.002 . . . . . . A 8 DT H3' . 34596 1 64 . 1 . 1 8 8 DT H4' H 1 3.785 0.002 . . . . . . A 8 DT H4' . 34596 1 65 . 1 . 1 8 8 DT H6 H 1 6.813 0.002 . . . . . . A 8 DT H6 . 34596 1 66 . 1 . 1 8 8 DT H71 H 1 1.169 0.002 . . . . . . A 8 DT H71 . 34596 1 67 . 1 . 1 8 8 DT H72 H 1 1.169 0.002 . . . . . . A 8 DT H72 . 34596 1 68 . 1 . 1 8 8 DT H73 H 1 1.169 0.002 . . . . . . A 8 DT H73 . 34596 1 69 . 1 . 1 9 9 DG H1' H 1 5.762 0.001 . . . . . . A 9 DG H1' . 34596 1 70 . 1 . 1 9 9 DG H2' H 1 1.994 0.003 . . . . . . A 9 DG H2' . 34596 1 71 . 1 . 1 9 9 DG H2'' H 1 2.281 0.004 . . . . . . A 9 DG H2'' . 34596 1 72 . 1 . 1 9 9 DG H3' H 1 4.353 0.002 . . . . . . A 9 DG H3' . 34596 1 73 . 1 . 1 9 9 DG H4' H 1 3.837 0.001 . . . . . . A 9 DG H4' . 34596 1 74 . 1 . 1 9 9 DG H8 H 1 7.517 0.001 . . . . . . A 9 DG H8 . 34596 1 75 . 2 . 2 1 1 DC H1' H 1 5.296 0.001 . . . . . . B 10 DC H1' . 34596 1 76 . 2 . 2 1 1 DC H2' H 1 1.715 0.003 . . . . . . B 10 DC H2' . 34596 1 77 . 2 . 2 1 1 DC H2'' H 1 2.117 0.002 . . . . . . B 10 DC H2'' . 34596 1 78 . 2 . 2 1 1 DC H3' H 1 4.392 0.003 . . . . . . B 10 DC H3' . 34596 1 79 . 2 . 2 1 1 DC H4' H 1 3.737 0.002 . . . . . . B 10 DC H4' . 34596 1 80 . 2 . 2 1 1 DC H5 H 1 5.584 0.001 . . . . . . B 10 DC H5 . 34596 1 81 . 2 . 2 1 1 DC H6 H 1 7.388 0.002 . . . . . . B 10 DC H6 . 34596 1 82 . 2 . 2 1 1 DC H41 H 1 6.899 0.002 . . . . . . B 10 DC H41 . 34596 1 83 . 2 . 2 1 1 DC H42 H 1 7.910 0.001 . . . . . . B 10 DC H42 . 34596 1 84 . 2 . 2 2 2 DA H1' H 1 5.956 0.002 . . . . . . B 11 DA H1' . 34596 1 85 . 2 . 2 2 2 DA H2 H 1 7.452 0.002 . . . . . . B 11 DA H2 . 34596 1 86 . 2 . 2 2 2 DA H2' H 1 2.442 0.003 . . . . . . B 11 DA H2' . 34596 1 87 . 2 . 2 2 2 DA H2'' H 1 2.626 0.003 . . . . . . B 11 DA H2'' . 34596 1 88 . 2 . 2 2 2 DA H3' H 1 4.712 0.001 . . . . . . B 11 DA H3' . 34596 1 89 . 2 . 2 2 2 DA H4' H 1 4.102 0.001 . . . . . . B 11 DA H4' . 34596 1 90 . 2 . 2 2 2 DA H8 H 1 8.097 0.001 . . . . . . B 11 DA H8 . 34596 1 91 . 2 . 2 3 3 DT H1' H 1 5.295 0.001 . . . . . . B 12 DT H1' . 34596 1 92 . 2 . 2 3 3 DT H2' H 1 1.577 0.001 . . . . . . B 12 DT H2' . 34596 1 93 . 2 . 2 3 3 DT H2'' H 1 1.952 0.003 . . . . . . B 12 DT H2'' . 34596 1 94 . 2 . 2 3 3 DT H3 H 1 13.181 0.001 . . . . . . B 12 DT H3 . 34596 1 95 . 2 . 2 3 3 DT H3' H 1 4.516 0.001 . . . . . . B 12 DT H3' . 34596 1 96 . 2 . 2 3 3 DT H4' H 1 3.845 0.002 . . . . . . B 12 DT H4' . 34596 1 97 . 2 . 2 3 3 DT H6 H 1 6.811 0.001 . . . . . . B 12 DT H6 . 34596 1 98 . 2 . 2 3 3 DT H71 H 1 1.018 0.002 . . . . . . B 12 DT H71 . 34596 1 99 . 2 . 2 3 3 DT H72 H 1 1.018 0.002 . . . . . . B 12 DT H72 . 34596 1 100 . 2 . 2 3 3 DT H73 H 1 1.018 0.002 . . . . . . B 12 DT H73 . 34596 1 101 . 2 . 2 4 4 DG H1 H 1 12.002 0.002 . . . . . . B 13 DG H1 . 34596 1 102 . 2 . 2 4 4 DG H1' H 1 4.995 0.001 . . . . . . B 13 DG H1' . 34596 1 103 . 2 . 2 4 4 DG H2' H 1 2.373 0.004 . . . . . . B 13 DG H2' . 34596 1 104 . 2 . 2 4 4 DG H2'' H 1 2.403 0.003 . . . . . . B 13 DG H2'' . 34596 1 105 . 2 . 2 4 4 DG H3' H 1 4.675 0.001 . . . . . . B 13 DG H3' . 34596 1 106 . 2 . 2 4 4 DG H4' H 1 3.988 0.001 . . . . . . B 13 DG H4' . 34596 1 107 . 2 . 2 4 4 DG H8 H 1 7.588 0.001 . . . . . . B 13 DG H8 . 34596 1 108 . 2 . 2 5 5 DA H1' H 1 5.784 0.002 . . . . . . B 14 DA H1' . 34596 1 109 . 2 . 2 5 5 DA H2 H 1 7.443 0.001 . . . . . . B 14 DA H2 . 34596 1 110 . 2 . 2 5 5 DA H2' H 1 2.437 0.004 . . . . . . B 14 DA H2' . 34596 1 111 . 2 . 2 5 5 DA H2'' H 1 2.621 0.003 . . . . . . B 14 DA H2'' . 34596 1 112 . 2 . 2 5 5 DA H3' H 1 4.153 0.001 . . . . . . B 14 DA H3' . 34596 1 113 . 2 . 2 5 5 DA H8 H 1 7.838 0.001 . . . . . . B 14 DA H8 . 34596 1 114 . 2 . 2 6 6 DG H1 H 1 12.369 0.002 . . . . . . B 15 DG H1 . 34596 1 115 . 2 . 2 6 6 DG H1' H 1 5.515 0.001 . . . . . . B 15 DG H1' . 34596 1 116 . 2 . 2 6 6 DG H2' H 1 2.179 0.003 . . . . . . B 15 DG H2' . 34596 1 117 . 2 . 2 6 6 DG H2'' H 1 2.398 0.003 . . . . . . B 15 DG H2'' . 34596 1 118 . 2 . 2 6 6 DG H3' H 1 4.618 0.001 . . . . . . B 15 DG H3' . 34596 1 119 . 2 . 2 6 6 DG H4' H 1 4.078 0.001 . . . . . . B 15 DG H4' . 34596 1 120 . 2 . 2 6 6 DG H8 H 1 7.348 0.001 . . . . . . B 15 DG H8 . 34596 1 121 . 2 . 2 7 7 DT H1' H 1 5.332 0.002 . . . . . . B 16 DT H1' . 34596 1 122 . 2 . 2 7 7 DT H2' H 1 1.679 0.002 . . . . . . B 16 DT H2' . 34596 1 123 . 2 . 2 7 7 DT H2'' H 1 2.091 0.003 . . . . . . B 16 DT H2'' . 34596 1 124 . 2 . 2 7 7 DT H3 H 1 13.263 0.001 . . . . . . B 16 DT H3 . 34596 1 125 . 2 . 2 7 7 DT H3' H 1 4.515 0.002 . . . . . . B 16 DT H3' . 34596 1 126 . 2 . 2 7 7 DT H4' H 1 3.854 0.000 . . . . . . B 16 DT H4' . 34596 1 127 . 2 . 2 7 7 DT H6 H 1 6.839 0.001 . . . . . . B 16 DT H6 . 34596 1 128 . 2 . 2 7 7 DT H71 H 1 1.104 0.002 . . . . . . B 16 DT H71 . 34596 1 129 . 2 . 2 7 7 DT H72 H 1 1.104 0.002 . . . . . . B 16 DT H72 . 34596 1 130 . 2 . 2 7 7 DT H73 H 1 1.104 0.002 . . . . . . B 16 DT H73 . 34596 1 131 . 2 . 2 8 8 DA H1' H 1 5.903 0.001 . . . . . . B 17 DA H1' . 34596 1 132 . 2 . 2 8 8 DA H2 H 1 7.156 0.001 . . . . . . B 17 DA H2 . 34596 1 133 . 2 . 2 8 8 DA H2' H 1 2.316 0.004 . . . . . . B 17 DA H2' . 34596 1 134 . 2 . 2 8 8 DA H2'' H 1 2.538 0.002 . . . . . . B 17 DA H2'' . 34596 1 135 . 2 . 2 8 8 DA H3' H 1 4.677 0.001 . . . . . . B 17 DA H3' . 34596 1 136 . 2 . 2 8 8 DA H4' H 1 4.080 0.001 . . . . . . B 17 DA H4' . 34596 1 137 . 2 . 2 8 8 DA H8 H 1 7.931 0.002 . . . . . . B 17 DA H8 . 34596 1 138 . 2 . 2 9 9 DC H1' H 1 5.681 0.002 . . . . . . B 18 DC H1' . 34596 1 139 . 2 . 2 9 9 DC H2' H 1 1.747 0.005 . . . . . . B 18 DC H2' . 34596 1 140 . 2 . 2 9 9 DC H2'' H 1 1.792 0.003 . . . . . . B 18 DC H2'' . 34596 1 141 . 2 . 2 9 9 DC H3' H 1 4.143 0.001 . . . . . . B 18 DC H3' . 34596 1 142 . 2 . 2 9 9 DC H4' H 1 3.671 0.002 . . . . . . B 18 DC H4' . 34596 1 143 . 2 . 2 9 9 DC H5 H 1 4.898 0.004 . . . . . . B 18 DC H5 . 34596 1 144 . 2 . 2 9 9 DC H6 H 1 6.990 0.002 . . . . . . B 18 DC H6 . 34596 1 145 . 2 . 2 9 9 DC H41 H 1 6.636 0.002 . . . . . . B 18 DC H41 . 34596 1 146 . 2 . 2 9 9 DC H42 H 1 7.878 0.001 . . . . . . B 18 DC H42 . 34596 1 stop_ save_