################################### # 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 30335 _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 100MS' . . . 30335 1 2 '2D 1H-1H NOESY 100MS' . . . 30335 1 3 '2D 1H-1H NOESY 50MS' . . . 30335 1 4 '2D 1H-1H NOESY 50MS' . . . 30335 1 5 '2D 1H-1H NOESY 150MS' . . . 30335 1 6 '2D 1H-1H NOESY 300MS' . . . 30335 1 7 '2D 1H-1H CONSTANT TIME NOESY' . . . 30335 1 8 '1D 31P' . . . 30335 1 9 '1H, 31P-correlated 2D spectra (HPCOR)' . . . 30335 1 10 '2D 1H-1H TOCSY' . . . 30335 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 DC H1' H 1 5.972 0.005 12 1 . . . . A 1 DC H1' . 30335 1 2 . 1 . 1 1 1 DC H2' H 1 2.062 0.005 10 1 . . . . A 1 DC H2' . 30335 1 3 . 1 . 1 1 1 DC H2'' H 1 2.503 0.002 10 1 . . . . A 1 DC H2'' . 30335 1 4 . 1 . 1 1 1 DC H3' H 1 4.667 0.004 8 1 . . . . A 1 DC H3' . 30335 1 5 . 1 . 1 1 1 DC H4' H 1 4.112 0.000 2 1 . . . . A 1 DC H4' . 30335 1 6 . 1 . 1 1 1 DC H5 H 1 5.960 0.000 2 1 . . . . A 1 DC H5 . 30335 1 7 . 1 . 1 1 1 DC H6 H 1 7.767 0.002 12 1 . . . . A 1 DC H6 . 30335 1 8 . 1 . 1 2 2 DC H1' H 1 5.279 0.004 8 1 . . . . A 2 DC H1' . 30335 1 9 . 1 . 1 2 2 DC H2' H 1 2.058 0.003 8 1 . . . . A 2 DC H2' . 30335 1 10 . 1 . 1 2 2 DC H2'' H 1 2.310 0.004 8 1 . . . . A 2 DC H2'' . 30335 1 11 . 1 . 1 2 2 DC H3' H 1 4.821 0.008 5 1 . . . . A 2 DC H3' . 30335 1 12 . 1 . 1 2 2 DC H4' H 1 4.214 0.000 2 1 . . . . A 2 DC H4' . 30335 1 13 . 1 . 1 2 2 DC H5 H 1 5.711 0.006 8 1 . . . . A 2 DC H5 . 30335 1 14 . 1 . 1 2 2 DC H6 H 1 7.561 0.005 17 1 . . . . A 2 DC H6 . 30335 1 15 . 1 . 1 3 3 DA H1' H 1 5.806 0.004 14 1 . . . . A 3 DA H1' . 30335 1 16 . 1 . 1 3 3 DA H2 H 1 7.383 0.002 2 1 . . . . A 3 DA H2 . 30335 1 17 . 1 . 1 3 3 DA H2' H 1 2.783 0.005 8 1 . . . . A 3 DA H2' . 30335 1 18 . 1 . 1 3 3 DA H2'' H 1 2.867 0.004 8 1 . . . . A 3 DA H2'' . 30335 1 19 . 1 . 1 3 3 DA H3' H 1 5.055 0.009 8 1 . . . . A 3 DA H3' . 30335 1 20 . 1 . 1 3 3 DA H4' H 1 4.373 0.004 4 1 . . . . A 3 DA H4' . 30335 1 21 . 1 . 1 3 3 DA H8 H 1 8.267 0.002 16 1 . . . . A 3 DA H8 . 30335 1 22 . 1 . 1 4 4 DA H1' H 1 5.924 0.003 14 1 . . . . A 4 DA H1' . 30335 1 23 . 1 . 1 4 4 DA H2 H 1 7.445 0.001 2 1 . . . . A 4 DA H2 . 30335 1 24 . 1 . 1 4 4 DA H2' H 1 2.619 0.013 8 1 . . . . A 4 DA H2' . 30335 1 25 . 1 . 1 4 4 DA H2'' H 1 2.837 0.003 8 1 . . . . A 4 DA H2'' . 30335 1 26 . 1 . 1 4 4 DA H3' H 1 5.045 0.006 10 1 . . . . A 4 DA H3' . 30335 1 27 . 1 . 1 4 4 DA H4' H 1 4.415 0.007 4 1 . . . . A 4 DA H4' . 30335 1 28 . 1 . 1 4 4 DA H8 H 1 8.098 0.001 16 1 . . . . A 4 DA H8 . 30335 1 29 . 1 . 1 5 5 DG H1' H 1 5.569 0.003 12 1 . . . . A 5 DG H1' . 30335 1 30 . 1 . 1 5 5 DG H2' H 1 2.517 0.010 8 1 . . . . A 5 DG H2' . 30335 1 31 . 1 . 1 5 5 DG H2'' H 1 2.678 0.006 8 1 . . . . A 5 DG H2'' . 30335 1 32 . 1 . 1 5 5 DG H3' H 1 4.956 0.010 8 1 . . . . A 5 DG H3' . 30335 1 33 . 1 . 1 5 5 DG H4' H 1 4.377 0.013 4 1 . . . . A 5 DG H4' . 30335 1 34 . 1 . 1 5 5 DG H8 H 1 7.589 0.014 18 1 . . . . A 5 DG H8 . 30335 1 35 . 1 . 1 6 6 DA H1' H 1 6.161 0.004 14 1 . . . . A 6 DA H1' . 30335 1 36 . 1 . 1 6 6 DA H2 H 1 7.670 0.003 4 1 . . . . A 6 DA H2 . 30335 1 37 . 1 . 1 6 6 DA H2' H 1 2.533 0.010 8 1 . . . . A 6 DA H2' . 30335 1 38 . 1 . 1 6 6 DA H2'' H 1 2.892 0.012 8 1 . . . . A 6 DA H2'' . 30335 1 39 . 1 . 1 6 6 DA H3' H 1 4.954 0.007 10 1 . . . . A 6 DA H3' . 30335 1 40 . 1 . 1 6 6 DA H4' H 1 4.434 0.007 10 1 . . . . A 6 DA H4' . 30335 1 41 . 1 . 1 6 6 DA H8 H 1 8.053 0.006 18 1 . . . . A 6 DA H8 . 30335 1 42 . 1 . 1 7 7 DT H1' H 1 5.616 0.004 10 1 . . . . A 7 DT H1' . 30335 1 43 . 1 . 1 7 7 DT H2' H 1 1.989 0.014 8 1 . . . . A 7 DT H2' . 30335 1 44 . 1 . 1 7 7 DT H2'' H 1 2.368 0.024 8 1 . . . . A 7 DT H2'' . 30335 1 45 . 1 . 1 7 7 DT H3' H 1 4.838 0.007 6 1 . . . . A 7 DT H3' . 30335 1 46 . 1 . 1 7 7 DT H4' H 1 4.415 0.000 2 1 . . . . A 7 DT H4' . 30335 1 47 . 1 . 1 7 7 DT H6 H 1 7.146 0.009 20 1 . . . . A 7 DT H6 . 30335 1 48 . 1 . 1 7 7 DT H71 H 1 1.339 0.001 4 1 . . . . A 7 DT H71 . 30335 1 49 . 1 . 1 7 7 DT H72 H 1 1.339 0.001 4 1 . . . . A 7 DT H71 . 30335 1 50 . 1 . 1 7 7 DT H73 H 1 1.339 0.001 4 1 . . . . A 7 DT H71 . 30335 1 51 . 1 . 1 8 8 DA H1' H 1 6.052 0.003 14 1 . . . . A 8 DA H1' . 30335 1 52 . 1 . 1 8 8 DA H2 H 1 7.321 0.004 6 1 . . . . A 8 DA H2 . 30335 1 53 . 1 . 1 8 8 DA H2' H 1 2.612 0.010 8 1 . . . . A 8 DA H2' . 30335 1 54 . 1 . 1 8 8 DA H2'' H 1 2.845 0.005 8 1 . . . . A 8 DA H2'' . 30335 1 55 . 1 . 1 8 8 DA H3' H 1 5.038 0.006 8 1 . . . . A 8 DA H3' . 30335 1 56 . 1 . 1 8 8 DA H4' H 1 4.401 0.008 4 1 . . . . A 8 DA H4' . 30335 1 57 . 1 . 1 8 8 DA H8 H 1 8.127 0.004 16 1 . . . . A 8 DA H8 . 30335 1 58 . 1 . 1 9 9 DG H1' H 1 5.802 0.012 12 1 . . . . A 9 DG H1' . 30335 1 59 . 1 . 1 9 9 DG H2' H 1 2.363 0.004 3 1 . . . . A 9 DG H2' . 30335 1 60 . 1 . 1 9 9 DG H2'' H 1 2.387 0.014 8 1 . . . . A 9 DG H2'' . 30335 1 61 . 1 . 1 9 9 DG H3' H 1 4.751 0.002 5 1 . . . . A 9 DG H3' . 30335 1 62 . 1 . 1 9 9 DG H4' H 1 4.369 0.000 2 1 . . . . A 9 DG H4' . 30335 1 63 . 1 . 1 9 9 DG H8 H 1 7.562 0.010 13 1 . . . . A 9 DG H8 . 30335 1 64 . 2 . 2 1 1 DC H1' H 1 5.866 0.014 12 1 . . . . B 10 DC H1' . 30335 1 65 . 2 . 2 1 1 DC H2' H 1 2.181 0.004 8 1 . . . . B 10 DC H2' . 30335 1 66 . 2 . 2 1 1 DC H2'' H 1 2.544 0.008 8 1 . . . . B 10 DC H2'' . 30335 1 67 . 2 . 2 1 1 DC H3' H 1 4.693 0.010 13 1 . . . . B 10 DC H3' . 30335 1 68 . 2 . 2 1 1 DC H4' H 1 4.207 0.000 2 1 . . . . B 10 DC H4' . 30335 1 69 . 2 . 2 1 1 DC H5 H 1 5.882 0.006 4 1 . . . . B 10 DC H5 . 30335 1 70 . 2 . 2 1 1 DC H6 H 1 7.734 0.002 14 1 . . . . B 10 DC H6 . 30335 1 71 . 2 . 2 2 2 DT H1' H 1 5.837 0.009 12 1 . . . . B 11 DT H1' . 30335 1 72 . 2 . 2 2 2 DT H2' H 1 2.283 0.019 8 1 . . . . B 11 DT H2' . 30335 1 73 . 2 . 2 2 2 DT H2'' H 1 2.606 0.013 8 1 . . . . B 11 DT H2'' . 30335 1 74 . 2 . 2 2 2 DT H3' H 1 4.925 0.010 7 1 . . . . B 11 DT H3' . 30335 1 75 . 2 . 2 2 2 DT H4' H 1 4.205 0.004 4 1 . . . . B 11 DT H4' . 30335 1 76 . 2 . 2 2 2 DT H6 H 1 7.538 0.023 22 1 . . . . B 11 DT H6 . 30335 1 77 . 2 . 2 2 2 DT H71 H 1 1.693 0.001 10 1 . . . . B 11 DT H71 . 30335 1 78 . 2 . 2 2 2 DT H72 H 1 1.693 0.001 10 1 . . . . B 11 DT H71 . 30335 1 79 . 2 . 2 2 2 DT H73 H 1 1.693 0.001 10 1 . . . . B 11 DT H71 . 30335 1 80 . 2 . 2 3 3 DA H1' H 1 6.315 0.002 16 1 . . . . B 12 DA H1' . 30335 1 81 . 2 . 2 3 3 DA H2' H 1 2.739 0.005 8 1 . . . . B 12 DA H2' . 30335 1 82 . 2 . 2 3 3 DA H2'' H 1 2.994 0.009 8 1 . . . . B 12 DA H2'' . 30335 1 83 . 2 . 2 3 3 DA H3' H 1 5.049 0.009 8 1 . . . . B 12 DA H3' . 30335 1 84 . 2 . 2 3 3 DA H4' H 1 4.414 0.005 4 1 . . . . B 12 DA H4' . 30335 1 85 . 2 . 2 3 3 DA H8 H 1 8.411 0.001 18 1 . . . . B 12 DA H8 . 30335 1 86 . 2 . 2 4 4 DT H1' H 1 5.907 0.005 10 1 . . . . B 13 DT H1' . 30335 1 87 . 2 . 2 4 4 DT H2' H 1 2.155 0.007 10 1 . . . . B 13 DT H2' . 30335 1 88 . 2 . 2 4 4 DT H2'' H 1 2.509 0.005 10 1 . . . . B 13 DT H2'' . 30335 1 89 . 2 . 2 4 4 DT H3' H 1 4.876 0.011 6 1 . . . . B 13 DT H3' . 30335 1 90 . 2 . 2 4 4 DT H4' H 1 4.255 0.003 4 1 . . . . B 13 DT H4' . 30335 1 91 . 2 . 2 4 4 DT H6 H 1 7.221 0.003 22 1 . . . . B 13 DT H6 . 30335 1 92 . 2 . 2 4 4 DT H71 H 1 1.406 0.004 10 1 . . . . B 13 DT H71 . 30335 1 93 . 2 . 2 4 4 DT H72 H 1 1.406 0.004 10 1 . . . . B 13 DT H71 . 30335 1 94 . 2 . 2 4 4 DT H73 H 1 1.406 0.004 10 1 . . . . B 13 DT H71 . 30335 1 95 . 2 . 2 5 5 DC H1' H 1 6.045 0.053 10 1 . . . . B 14 DC H1' . 30335 1 96 . 2 . 2 5 5 DC H2' H 1 2.143 0.008 8 1 . . . . B 14 DC H2' . 30335 1 97 . 2 . 2 5 5 DC H2'' H 1 2.523 0.016 8 1 . . . . B 14 DC H2'' . 30335 1 98 . 2 . 2 5 5 DC H3' H 1 4.786 0.001 5 1 . . . . B 14 DC H3' . 30335 1 99 . 2 . 2 5 5 DC H4' H 1 4.110 0.000 2 1 . . . . B 14 DC H4' . 30335 1 100 . 2 . 2 5 5 DC H5 H 1 5.536 0.005 12 1 . . . . B 14 DC H5 . 30335 1 101 . 2 . 2 5 5 DC H6 H 1 7.602 0.002 17 1 . . . . B 14 DC H6 . 30335 1 102 . 2 . 2 6 6 DT H1' H 1 6.008 0.006 12 1 . . . . B 15 DT H1' . 30335 1 103 . 2 . 2 6 6 DT H2' H 1 2.114 0.002 6 1 . . . . B 15 DT H2' . 30335 1 104 . 2 . 2 6 6 DT H2'' H 1 2.535 0.008 8 1 . . . . B 15 DT H2'' . 30335 1 105 . 2 . 2 6 6 DT H3' H 1 4.858 0.053 5 1 . . . . B 15 DT H3' . 30335 1 106 . 2 . 2 6 6 DT H4' H 1 4.185 0.005 5 1 . . . . B 15 DT H4' . 30335 1 107 . 2 . 2 6 6 DT H6 H 1 7.473 0.006 22 1 . . . . B 15 DT H6 . 30335 1 108 . 2 . 2 6 6 DT H71 H 1 1.647 0.004 8 1 . . . . B 15 DT H71 . 30335 1 109 . 2 . 2 6 6 DT H72 H 1 1.647 0.004 8 1 . . . . B 15 DT H71 . 30335 1 110 . 2 . 2 6 6 DT H73 H 1 1.647 0.004 8 1 . . . . B 15 DT H71 . 30335 1 111 . 2 . 2 7 7 DT H1' H 1 5.659 0.007 10 1 . . . . B 16 DT H1' . 30335 1 112 . 2 . 2 7 7 DT H2' H 1 1.976 0.006 8 1 . . . . B 16 DT H2' . 30335 1 113 . 2 . 2 7 7 DT H2'' H 1 2.283 0.006 8 1 . . . . B 16 DT H2'' . 30335 1 114 . 2 . 2 7 7 DT H3' H 1 4.835 0.007 6 1 . . . . B 16 DT H3' . 30335 1 115 . 2 . 2 7 7 DT H4' H 1 4.177 0.000 2 1 . . . . B 16 DT H4' . 30335 1 116 . 2 . 2 7 7 DT H6 H 1 7.351 0.007 18 1 . . . . B 16 DT H6 . 30335 1 117 . 2 . 2 7 7 DT H71 H 1 1.721 0.008 6 1 . . . . B 16 DT H71 . 30335 1 118 . 2 . 2 7 7 DT H72 H 1 1.721 0.008 6 1 . . . . B 16 DT H71 . 30335 1 119 . 2 . 2 7 7 DT H73 H 1 1.721 0.008 6 1 . . . . B 16 DT H71 . 30335 1 120 . 2 . 2 8 8 DG H1' H 1 5.659 0.011 12 1 . . . . B 17 DG H1' . 30335 1 121 . 2 . 2 8 8 DG H2' H 1 2.687 0.009 8 1 . . . . B 17 DG H2' . 30335 1 122 . 2 . 2 8 8 DG H2'' H 1 2.728 0.004 8 1 . . . . B 17 DG H2'' . 30335 1 123 . 2 . 2 8 8 DG H3' H 1 4.977 0.007 10 1 . . . . B 17 DG H3' . 30335 1 124 . 2 . 2 8 8 DG H4' H 1 4.354 0.002 4 1 . . . . B 17 DG H4' . 30335 1 125 . 2 . 2 8 8 DG H8 H 1 7.881 0.008 16 1 . . . . B 17 DG H8 . 30335 1 126 . 2 . 2 9 9 DG H1' H 1 6.153 0.007 6 1 . . . . B 18 DG H1' . 30335 1 127 . 2 . 2 9 9 DG H2' H 1 2.337 0.001 4 1 . . . . B 18 DG H2' . 30335 1 128 . 2 . 2 9 9 DG H2'' H 1 2.515 0.003 4 1 . . . . B 18 DG H2'' . 30335 1 129 . 2 . 2 9 9 DG H3' H 1 4.645 0.003 8 1 . . . . B 18 DG H3' . 30335 1 130 . 2 . 2 9 9 DG H4' H 1 4.206 0.005 4 1 . . . . B 18 DG H4' . 30335 1 131 . 2 . 2 9 9 DG H8 H 1 7.826 0.007 18 1 . . . . B 18 DG H8 . 30335 1 stop_ save_