################################### # 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 26340 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'Amide of POUhd' _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-15N HSQC' 1 $sample_1 isotropic 26340 1 2 '3D HNCO' 1 $sample_1 isotropic 26340 1 3 '3D HN(CA)CO' 1 $sample_1 isotropic 26340 1 4 '3D CBCA(CO)NH' 1 $sample_1 isotropic 26340 1 5 '3D HNCACB' 1 $sample_1 isotropic 26340 1 6 '3D HNCA' 1 $sample_1 isotropic 26340 1 7 '3D HN(CO)CA' 1 $sample_1 isotropic 26340 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 1 $software_1 . . 26340 1 2 $software_2 . . 26340 1 3 $software_3 . . 26340 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 9 9 PHE H H 1 8.396 0.02 . 1 . . . . . 6 PHE H . 26340 1 2 . 1 . 1 9 9 PHE N N 15 123.704 0.15 . 1 . . . . . 6 PHE N . 26340 1 3 . 1 . 1 10 10 LYS H H 1 7.300 0.02 . 1 . . . . . 7 LYS H . 26340 1 4 . 1 . 1 10 10 LYS N N 15 127.216 0.15 . 1 . . . . . 7 LYS N . 26340 1 5 . 1 . 1 11 11 TRP H H 1 8.023 0.02 . 1 . . . . . 8 TRP H . 26340 1 6 . 1 . 1 11 11 TRP N N 15 124.248 0.15 . 1 . . . . . 8 TRP N . 26340 1 7 . 1 . 1 12 12 GLY H H 1 9.795 0.02 . 1 . . . . . 9 GLY H . 26340 1 8 . 1 . 1 12 12 GLY N N 15 115.202 0.15 . 1 . . . . . 9 GLY N . 26340 1 9 . 1 . 1 14 14 ALA H H 1 9.200 0.02 . 1 . . . . . 11 ALA H . 26340 1 10 . 1 . 1 14 14 ALA N N 15 122.425 0.15 . 1 . . . . . 11 ALA N . 26340 1 11 . 1 . 1 15 15 SER H H 1 7.990 0.02 . 1 . . . . . 12 SER H . 26340 1 12 . 1 . 1 15 15 SER N N 15 116.586 0.15 . 1 . . . . . 12 SER N . 26340 1 13 . 1 . 1 16 16 GLN H H 1 8.316 0.02 . 1 . . . . . 13 GLN H . 26340 1 14 . 1 . 1 16 16 GLN N N 15 119.073 0.15 . 1 . . . . . 13 GLN N . 26340 1 15 . 1 . 1 17 17 GLN H H 1 7.568 0.02 . 1 . . . . . 14 GLN H . 26340 1 16 . 1 . 1 17 17 GLN N N 15 116.229 0.15 . 1 . . . . . 14 GLN N . 26340 1 17 . 1 . 1 18 18 ILE H H 1 7.247 0.02 . 1 . . . . . 15 ILE H . 26340 1 18 . 1 . 1 18 18 ILE N N 15 120.571 0.15 . 1 . . . . . 15 ILE N . 26340 1 19 . 1 . 1 19 19 LEU H H 1 8.029 0.02 . 1 . . . . . 16 LEU H . 26340 1 20 . 1 . 1 19 19 LEU N N 15 121.225 0.15 . 1 . . . . . 16 LEU N . 26340 1 21 . 1 . 1 20 20 TYR H H 1 8.459 0.02 . 1 . . . . . 17 TYR H . 26340 1 22 . 1 . 1 20 20 TYR N N 15 117.784 0.15 . 1 . . . . . 17 TYR N . 26340 1 23 . 1 . 1 21 21 GLN H H 1 7.716 0.02 . 1 . . . . . 18 GLN H . 26340 1 24 . 1 . 1 21 21 GLN N N 15 117.596 0.15 . 1 . . . . . 18 GLN N . 26340 1 25 . 1 . 1 22 22 ALA H H 1 8.153 0.02 . 1 . . . . . 19 ALA H . 26340 1 26 . 1 . 1 22 22 ALA N N 15 122.824 0.15 . 1 . . . . . 19 ALA N . 26340 1 27 . 1 . 1 23 23 TYR H H 1 8.986 0.02 . 1 . . . . . 20 TYR H . 26340 1 28 . 1 . 1 23 23 TYR N N 15 121.335 0.15 . 1 . . . . . 20 TYR N . 26340 1 29 . 1 . 1 24 24 ASP H H 1 7.269 0.02 . 1 . . . . . 21 ASP H . 26340 1 30 . 1 . 1 24 24 ASP N N 15 114.118 0.15 . 1 . . . . . 21 ASP N . 26340 1 31 . 1 . 1 25 25 ARG H H 1 7.339 0.02 . 1 . . . . . 22 ARG H . 26340 1 32 . 1 . 1 25 25 ARG N N 15 116.686 0.15 . 1 . . . . . 22 ARG N . 26340 1 33 . 1 . 1 26 26 GLN H H 1 8.309 0.02 . 1 . . . . . 23 GLN H . 26340 1 34 . 1 . 1 26 26 GLN N N 15 121.673 0.15 . 1 . . . . . 23 GLN N . 26340 1 35 . 1 . 1 27 27 LYS H H 1 8.341 0.02 . 1 . . . . . 24 LYS H . 26340 1 36 . 1 . 1 27 27 LYS N N 15 124.930 0.15 . 1 . . . . . 24 LYS N . 26340 1 37 . 1 . 1 28 28 ASN H H 1 8.840 0.02 . 1 . . . . . 25 ASN H . 26340 1 38 . 1 . 1 28 28 ASN N N 15 115.711 0.15 . 1 . . . . . 25 ASN N . 26340 1 39 . 1 . 1 30 30 SER H H 1 9.349 0.02 . 1 . . . . . 27 SER H . 26340 1 40 . 1 . 1 30 30 SER N N 15 120.780 0.15 . 1 . . . . . 27 SER N . 26340 1 41 . 1 . 1 31 31 LYS H H 1 9.146 0.02 . 1 . . . . . 28 LYS H . 26340 1 42 . 1 . 1 31 31 LYS N N 15 123.018 0.15 . 1 . . . . . 28 LYS N . 26340 1 43 . 1 . 1 32 32 GLU H H 1 8.900 0.02 . 1 . . . . . 29 GLU H . 26340 1 44 . 1 . 1 32 32 GLU N N 15 117.636 0.15 . 1 . . . . . 29 GLU N . 26340 1 45 . 1 . 1 33 33 GLU H H 1 7.665 0.02 . 1 . . . . . 30 GLU H . 26340 1 46 . 1 . 1 33 33 GLU N N 15 121.099 0.15 . 1 . . . . . 30 GLU N . 26340 1 47 . 1 . 1 34 34 ARG H H 1 8.921 0.02 . 1 . . . . . 31 ARG H . 26340 1 48 . 1 . 1 34 34 ARG N N 15 119.458 0.15 . 1 . . . . . 31 ARG N . 26340 1 49 . 1 . 1 35 35 GLU H H 1 8.747 0.02 . 1 . . . . . 32 GLU H . 26340 1 50 . 1 . 1 35 35 GLU N N 15 119.055 0.15 . 1 . . . . . 32 GLU N . 26340 1 51 . 1 . 1 36 36 ALA H H 1 7.730 0.02 . 1 . . . . . 33 ALA H . 26340 1 52 . 1 . 1 36 36 ALA N N 15 122.900 0.15 . 1 . . . . . 33 ALA N . 26340 1 53 . 1 . 1 37 37 LEU H H 1 7.736 0.02 . 1 . . . . . 34 LEU H . 26340 1 54 . 1 . 1 37 37 LEU N N 15 119.778 0.15 . 1 . . . . . 34 LEU N . 26340 1 55 . 1 . 1 38 38 VAL H H 1 8.440 0.02 . 1 . . . . . 35 VAL H . 26340 1 56 . 1 . 1 38 38 VAL N N 15 121.498 0.15 . 1 . . . . . 35 VAL N . 26340 1 57 . 1 . 1 39 39 GLU H H 1 7.252 0.02 . 1 . . . . . 36 GLU H . 26340 1 58 . 1 . 1 39 39 GLU N N 15 116.631 0.15 . 1 . . . . . 36 GLU N . 26340 1 59 . 1 . 1 40 40 GLU H H 1 8.099 0.02 . 1 . . . . . 37 GLU H . 26340 1 60 . 1 . 1 40 40 GLU N N 15 119.577 0.15 . 1 . . . . . 37 GLU N . 26340 1 61 . 1 . 1 41 41 CYS H H 1 8.951 0.02 . 1 . . . . . 38 CYS H . 26340 1 62 . 1 . 1 41 41 CYS N N 15 118.183 0.15 . 1 . . . . . 38 CYS N . 26340 1 63 . 1 . 1 42 42 ASN H H 1 8.540 0.02 . 1 . . . . . 39 ASN H . 26340 1 64 . 1 . 1 42 42 ASN N N 15 117.023 0.15 . 1 . . . . . 39 ASN N . 26340 1 65 . 1 . 1 43 43 ARG H H 1 8.302 0.02 . 1 . . . . . 40 ARG H . 26340 1 66 . 1 . 1 43 43 ARG N N 15 121.003 0.15 . 1 . . . . . 40 ARG N . 26340 1 67 . 1 . 1 44 44 ALA H H 1 7.923 0.02 . 1 . . . . . 41 ALA H . 26340 1 68 . 1 . 1 44 44 ALA N N 15 121.561 0.15 . 1 . . . . . 41 ALA N . 26340 1 69 . 1 . 1 45 45 GLU H H 1 8.722 0.02 . 1 . . . . . 42 GLU H . 26340 1 70 . 1 . 1 45 45 GLU N N 15 117.613 0.15 . 1 . . . . . 42 GLU N . 26340 1 71 . 1 . 1 46 46 CYS H H 1 8.287 0.02 . 1 . . . . . 43 CYS H . 26340 1 72 . 1 . 1 46 46 CYS N N 15 118.346 0.15 . 1 . . . . . 43 CYS N . 26340 1 73 . 1 . 1 47 47 LEU H H 1 8.189 0.02 . 1 . . . . . 44 LEU H . 26340 1 74 . 1 . 1 47 47 LEU N N 15 120.400 0.15 . 1 . . . . . 44 LEU N . 26340 1 75 . 1 . 1 48 48 GLN H H 1 7.932 0.02 . 1 . . . . . 45 GLN H . 26340 1 76 . 1 . 1 48 48 GLN N N 15 118.163 0.15 . 1 . . . . . 45 GLN N . 26340 1 77 . 1 . 1 49 49 ARG H H 1 7.634 0.02 . 1 . . . . . 46 ARG H . 26340 1 78 . 1 . 1 49 49 ARG N N 15 116.466 0.15 . 1 . . . . . 46 ARG N . 26340 1 79 . 1 . 1 50 50 GLY H H 1 7.945 0.02 . 1 . . . . . 47 GLY H . 26340 1 80 . 1 . 1 50 50 GLY N N 15 108.888 0.15 . 1 . . . . . 47 GLY N . 26340 1 81 . 1 . 1 51 51 VAL H H 1 7.947 0.02 . 1 . . . . . 48 VAL H . 26340 1 82 . 1 . 1 51 51 VAL N N 15 118.352 0.15 . 1 . . . . . 48 VAL N . 26340 1 83 . 1 . 1 52 52 SER H H 1 8.502 0.02 . 1 . . . . . 49 SER H . 26340 1 84 . 1 . 1 52 52 SER N N 15 120.394 0.15 . 1 . . . . . 49 SER N . 26340 1 85 . 1 . 1 55 55 LYS H H 1 8.116 0.02 . 1 . . . . . 52 LYS H . 26340 1 86 . 1 . 1 55 55 LYS N N 15 123.234 0.15 . 1 . . . . . 52 LYS N . 26340 1 87 . 1 . 1 56 56 ALA H H 1 7.879 0.02 . 1 . . . . . 53 ALA H . 26340 1 88 . 1 . 1 56 56 ALA N N 15 123.899 0.15 . 1 . . . . . 53 ALA N . 26340 1 89 . 1 . 1 57 57 HIS H H 1 8.053 0.02 . 1 . . . . . 54 HIS H . 26340 1 90 . 1 . 1 57 57 HIS N N 15 115.587 0.15 . 1 . . . . . 54 HIS N . 26340 1 91 . 1 . 1 58 58 GLY H H 1 8.107 0.02 . 1 . . . . . 55 GLY H . 26340 1 92 . 1 . 1 58 58 GLY N N 15 109.258 0.15 . 1 . . . . . 55 GLY N . 26340 1 93 . 1 . 1 59 59 LEU H H 1 8.272 0.02 . 1 . . . . . 56 LEU H . 26340 1 94 . 1 . 1 59 59 LEU N N 15 120.530 0.15 . 1 . . . . . 56 LEU N . 26340 1 95 . 1 . 1 60 60 GLY H H 1 8.179 0.02 . 1 . . . . . 57 GLY H . 26340 1 96 . 1 . 1 60 60 GLY N N 15 108.955 0.15 . 1 . . . . . 57 GLY N . 26340 1 97 . 1 . 1 62 62 ASN H H 1 8.088 0.02 . 1 . . . . . 59 ASN H . 26340 1 98 . 1 . 1 62 62 ASN N N 15 118.081 0.15 . 1 . . . . . 59 ASN N . 26340 1 99 . 1 . 1 63 63 LEU H H 1 7.293 0.02 . 1 . . . . . 60 LEU H . 26340 1 100 . 1 . 1 63 63 LEU N N 15 120.947 0.15 . 1 . . . . . 60 LEU N . 26340 1 101 . 1 . 1 64 64 VAL H H 1 9.521 0.02 . 1 . . . . . 61 VAL H . 26340 1 102 . 1 . 1 64 64 VAL N N 15 127.917 0.15 . 1 . . . . . 61 VAL N . 26340 1 103 . 1 . 1 65 65 THR H H 1 6.255 0.02 . 1 . . . . . 62 THR H . 26340 1 104 . 1 . 1 65 65 THR N N 15 113.379 0.15 . 1 . . . . . 62 THR N . 26340 1 105 . 1 . 1 66 66 GLU H H 1 9.346 0.02 . 1 . . . . . 63 GLU H . 26340 1 106 . 1 . 1 66 66 GLU N N 15 124.574 0.15 . 1 . . . . . 63 GLU N . 26340 1 107 . 1 . 1 67 67 VAL H H 1 8.117 0.02 . 1 . . . . . 64 VAL H . 26340 1 108 . 1 . 1 67 67 VAL N N 15 119.089 0.15 . 1 . . . . . 64 VAL N . 26340 1 109 . 1 . 1 68 68 ARG H H 1 7.237 0.02 . 1 . . . . . 65 ARG H . 26340 1 110 . 1 . 1 68 68 ARG N N 15 119.602 0.15 . 1 . . . . . 65 ARG N . 26340 1 111 . 1 . 1 69 69 VAL H H 1 8.135 0.02 . 1 . . . . . 66 VAL H . 26340 1 112 . 1 . 1 69 69 VAL N N 15 120.771 0.15 . 1 . . . . . 66 VAL N . 26340 1 113 . 1 . 1 70 70 TYR H H 1 9.411 0.02 . 1 . . . . . 67 TYR H . 26340 1 114 . 1 . 1 70 70 TYR N N 15 121.173 0.15 . 1 . . . . . 67 TYR N . 26340 1 115 . 1 . 1 71 71 ASN H H 1 8.810 0.02 . 1 . . . . . 68 ASN H . 26340 1 116 . 1 . 1 71 71 ASN N N 15 118.109 0.15 . 1 . . . . . 68 ASN N . 26340 1 117 . 1 . 1 72 72 TRP H H 1 8.642 0.02 . 1 . . . . . 69 TRP H . 26340 1 118 . 1 . 1 72 72 TRP N N 15 123.953 0.15 . 1 . . . . . 69 TRP N . 26340 1 119 . 1 . 1 73 73 PHE H H 1 8.550 0.02 . 1 . . . . . 70 PHE H . 26340 1 120 . 1 . 1 73 73 PHE N N 15 118.341 0.15 . 1 . . . . . 70 PHE N . 26340 1 121 . 1 . 1 74 74 ALA H H 1 8.293 0.02 . 1 . . . . . 71 ALA H . 26340 1 122 . 1 . 1 74 74 ALA N N 15 120.978 0.15 . 1 . . . . . 71 ALA N . 26340 1 123 . 1 . 1 75 75 ASN H H 1 8.288 0.02 . 1 . . . . . 72 ASN H . 26340 1 124 . 1 . 1 75 75 ASN N N 15 117.239 0.15 . 1 . . . . . 72 ASN N . 26340 1 125 . 1 . 1 76 76 ARG H H 1 7.616 0.02 . 1 . . . . . 73 ARG H . 26340 1 126 . 1 . 1 76 76 ARG N N 15 121.846 0.15 . 1 . . . . . 73 ARG N . 26340 1 127 . 1 . 1 77 77 ARG H H 1 8.233 0.02 . 1 . . . . . 74 ARG H . 26340 1 128 . 1 . 1 77 77 ARG N N 15 117.717 0.15 . 1 . . . . . 74 ARG N . 26340 1 129 . 1 . 1 78 78 LYS H H 1 7.653 0.02 . 1 . . . . . 75 LYS H . 26340 1 130 . 1 . 1 78 78 LYS N N 15 120.155 0.15 . 1 . . . . . 75 LYS N . 26340 1 131 . 1 . 1 79 79 GLU H H 1 7.883 0.02 . 1 . . . . . 76 GLU H . 26340 1 132 . 1 . 1 79 79 GLU N N 15 118.910 0.15 . 1 . . . . . 76 GLU N . 26340 1 133 . 1 . 1 80 80 GLU H H 1 7.872 0.02 . 1 . . . . . 77 GLU H . 26340 1 134 . 1 . 1 80 80 GLU N N 15 118.496 0.15 . 1 . . . . . 77 GLU N . 26340 1 135 . 1 . 1 81 81 ALA H H 1 7.717 0.02 . 1 . . . . . 78 ALA H . 26340 1 136 . 1 . 1 81 81 ALA N N 15 121.203 0.15 . 1 . . . . . 78 ALA N . 26340 1 137 . 1 . 1 82 82 PHE H H 1 7.820 0.02 . 1 . . . . . 79 PHE H . 26340 1 138 . 1 . 1 82 82 PHE N N 15 117.506 0.15 . 1 . . . . . 79 PHE N . 26340 1 139 . 1 . 1 83 83 ARG H H 1 7.737 0.02 . 1 . . . . . 80 ARG H . 26340 1 140 . 1 . 1 83 83 ARG N N 15 120.758 0.15 . 1 . . . . . 80 ARG N . 26340 1 141 . 1 . 1 84 84 GLN H H 1 8.109 0.02 . 1 . . . . . 81 GLN H . 26340 1 142 . 1 . 1 84 84 GLN N N 15 121.362 0.15 . 1 . . . . . 81 GLN N . 26340 1 143 . 1 . 1 85 85 LYS H H 1 7.911 0.02 . 1 . . . . . 82 LYS H . 26340 1 144 . 1 . 1 85 85 LYS N N 15 128.066 0.15 . 1 . . . . . 82 LYS N . 26340 1 stop_ save_