################################### # 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 51813 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name c8_ACpb_assign _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' . . . 51813 1 2 '3D HNCA' . . . 51813 1 3 '3D HN(CO)CA' . . . 51813 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 . . 51813 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 MET N N 15 122.503 0.000 . 1 . . . . . 0 M N . 51813 1 2 . 1 . 1 2 2 ASP H H 1 8.116 0.000 . 1 . . . . . 1 D HN . 51813 1 3 . 1 . 1 2 2 ASP N N 15 120.879 0.000 . 1 . . . . . 1 D N . 51813 1 4 . 1 . 1 3 3 ASN H H 1 8.366 0.000 . 1 . . . . . 2 N HN . 51813 1 5 . 1 . 1 3 3 ASN N N 15 118.895 0.000 . 1 . . . . . 2 N N . 51813 1 6 . 1 . 1 4 4 ILE H H 1 8.127 0.000 . 1 . . . . . 3 I HN . 51813 1 7 . 1 . 1 4 4 ILE N N 15 119.864 0.000 . 1 . . . . . 3 I N . 51813 1 8 . 1 . 1 5 5 GLU H H 1 8.429 0.000 . 1 . . . . . 4 E HN . 51813 1 9 . 1 . 1 5 5 GLU N N 15 119.521 0.000 . 1 . . . . . 4 E N . 51813 1 10 . 1 . 1 6 6 GLN H H 1 8.132 0.000 . 1 . . . . . 5 Q HN . 51813 1 11 . 1 . 1 6 6 GLN N N 15 117.310 0.000 . 1 . . . . . 5 Q N . 51813 1 12 . 1 . 1 7 7 ARG H H 1 8.044 0.000 . 1 . . . . . 6 R HN . 51813 1 13 . 1 . 1 7 7 ARG N N 15 119.112 0.000 . 1 . . . . . 6 R N . 51813 1 14 . 1 . 1 8 8 VAL H H 1 8.500 0.000 . 1 . . . . . 7 V HN . 51813 1 15 . 1 . 1 8 8 VAL N N 15 117.696 0.000 . 1 . . . . . 7 V N . 51813 1 16 . 1 . 1 9 9 LYS H H 1 8.308 0.000 . 1 . . . . . 8 K HN . 51813 1 17 . 1 . 1 9 9 LYS N N 15 117.183 0.000 . 1 . . . . . 8 K N . 51813 1 18 . 1 . 1 10 10 LYS H H 1 8.188 0.000 . 1 . . . . . 9 K HN . 51813 1 19 . 1 . 1 10 10 LYS N N 15 119.276 0.000 . 1 . . . . . 9 K N . 51813 1 20 . 1 . 1 11 11 ILE H H 1 7.345 0.000 . 1 . . . . . 10 I HN . 51813 1 21 . 1 . 1 11 11 ILE N N 15 119.115 0.000 . 1 . . . . . 10 I N . 51813 1 22 . 1 . 1 12 12 VAL H H 1 8.260 0.000 . 1 . . . . . 11 V HN . 51813 1 23 . 1 . 1 12 12 VAL N N 15 119.983 0.000 . 1 . . . . . 11 V N . 51813 1 24 . 1 . 1 13 13 ALA H H 1 8.535 0.000 . 1 . . . . . 12 A HN . 51813 1 25 . 1 . 1 13 13 ALA N N 15 121.761 0.000 . 1 . . . . . 12 A N . 51813 1 26 . 1 . 1 14 14 GLU H H 1 8.003 0.000 . 1 . . . . . 13 E HN . 51813 1 27 . 1 . 1 14 14 GLU N N 15 116.805 0.000 . 1 . . . . . 13 E N . 51813 1 28 . 1 . 1 15 15 GLN H H 1 8.215 0.000 . 1 . . . . . 14 Q HN . 51813 1 29 . 1 . 1 15 15 GLN N N 15 117.105 0.000 . 1 . . . . . 14 Q N . 51813 1 30 . 1 . 1 16 16 LEU H H 1 8.286 0.000 . 1 . . . . . 15 L HN . 51813 1 31 . 1 . 1 16 16 LEU N N 15 113.993 0.000 . 1 . . . . . 15 L N . 51813 1 32 . 1 . 1 17 17 GLY H H 1 7.952 0.000 . 1 . . . . . 16 G HN . 51813 1 33 . 1 . 1 17 17 GLY N N 15 110.051 0.000 . 1 . . . . . 16 G N . 51813 1 34 . 1 . 1 18 18 VAL H H 1 7.333 0.000 . 1 . . . . . 17 V HN . 51813 1 35 . 1 . 1 18 18 VAL N N 15 115.392 0.000 . 1 . . . . . 17 V N . 51813 1 36 . 1 . 1 19 19 ALA H H 1 8.275 0.000 . 1 . . . . . 18 A HN . 51813 1 37 . 1 . 1 19 19 ALA N N 15 125.341 0.000 . 1 . . . . . 18 A N . 51813 1 38 . 1 . 1 20 20 GLU H H 1 8.883 0.000 . 1 . . . . . 19 E HN . 51813 1 39 . 1 . 1 20 20 GLU N N 15 123.389 0.000 . 1 . . . . . 19 E N . 51813 1 40 . 1 . 1 21 21 ALA H H 1 8.349 0.000 . 1 . . . . . 20 A HN . 51813 1 41 . 1 . 1 21 21 ALA N N 15 117.706 0.000 . 1 . . . . . 20 A N . 51813 1 42 . 1 . 1 22 22 GLU H H 1 7.727 0.000 . 1 . . . . . 21 E HN . 51813 1 43 . 1 . 1 22 22 GLU N N 15 114.314 0.000 . 1 . . . . . 21 E N . 51813 1 44 . 1 . 1 23 23 ILE H H 1 7.344 0.000 . 1 . . . . . 22 I HN . 51813 1 45 . 1 . 1 23 23 ILE N N 15 120.663 0.000 . 1 . . . . . 22 I N . 51813 1 46 . 1 . 1 24 24 LYS H H 1 7.989 0.000 . 1 . . . . . 23 K HN . 51813 1 47 . 1 . 1 24 24 LYS N N 15 128.332 0.000 . 1 . . . . . 23 K N . 51813 1 48 . 1 . 1 25 25 ASN H H 1 8.727 0.000 . 1 . . . . . 24 N HN . 51813 1 49 . 1 . 1 25 25 ASN N N 15 122.486 0.000 . 1 . . . . . 24 N N . 51813 1 50 . 1 . 1 27 27 ALA H H 1 7.413 0.000 . 1 . . . . . 26 A HN . 51813 1 51 . 1 . 1 27 27 ALA N N 15 122.113 0.000 . 1 . . . . . 26 A N . 51813 1 52 . 1 . 1 28 28 SER H H 1 9.684 0.000 . 1 . . . . . 27 S HN . 51813 1 53 . 1 . 1 28 28 SER N N 15 115.941 0.000 . 1 . . . . . 27 S N . 51813 1 54 . 1 . 1 29 29 PHE H H 1 7.661 0.000 . 1 . . . . . 28 F HN . 51813 1 55 . 1 . 1 29 29 PHE N N 15 125.305 0.000 . 1 . . . . . 28 F N . 51813 1 56 . 1 . 1 30 30 VAL H H 1 8.809 0.000 . 1 . . . . . 29 V HN . 51813 1 57 . 1 . 1 30 30 VAL N N 15 116.166 0.000 . 1 . . . . . 29 V N . 51813 1 58 . 1 . 1 31 31 ASN H H 1 7.982 0.000 . 1 . . . . . 30 N HN . 51813 1 59 . 1 . 1 31 31 ASN N N 15 115.120 0.000 . 1 . . . . . 30 N N . 51813 1 60 . 1 . 1 32 32 ASP H H 1 7.874 0.000 . 1 . . . . . 31 D HN . 51813 1 61 . 1 . 1 32 32 ASP N N 15 115.128 0.000 . 1 . . . . . 31 D N . 51813 1 62 . 1 . 1 33 33 LEU H H 1 7.382 0.000 . 1 . . . . . 32 L HN . 51813 1 63 . 1 . 1 33 33 LEU N N 15 115.789 0.000 . 1 . . . . . 32 L N . 51813 1 64 . 1 . 1 34 34 GLY H H 1 7.188 0.000 . 1 . . . . . 33 G HN . 51813 1 65 . 1 . 1 34 34 GLY N N 15 106.154 0.000 . 1 . . . . . 33 G N . 51813 1 66 . 1 . 1 35 35 ALA H H 1 8.470 0.000 . 1 . . . . . 34 A HN . 51813 1 67 . 1 . 1 35 35 ALA N N 15 123.277 0.000 . 1 . . . . . 34 A N . 51813 1 68 . 1 . 1 36 36 ASP H H 1 9.157 0.000 . 1 . . . . . 35 D HN . 51813 1 69 . 1 . 1 36 36 ASP N N 15 122.947 0.000 . 1 . . . . . 35 D N . 51813 1 70 . 1 . 1 37 37 SER H H 1 8.564 0.000 . 1 . . . . . 36 S HN . 51813 1 71 . 1 . 1 37 37 SER N N 15 112.448 0.000 . 1 . . . . . 36 S N . 51813 1 72 . 1 . 1 38 38 LEU H H 1 8.095 0.000 . 1 . . . . . 37 L HN . 51813 1 73 . 1 . 1 38 38 LEU N N 15 123.612 0.000 . 1 . . . . . 37 L N . 51813 1 74 . 1 . 1 39 39 ASP H H 1 8.357 0.000 . 1 . . . . . 38 D HN . 51813 1 75 . 1 . 1 39 39 ASP N N 15 119.366 0.000 . 1 . . . . . 38 D N . 51813 1 76 . 1 . 1 40 40 THR H H 1 8.195 0.000 . 1 . . . . . 39 T HN . 51813 1 77 . 1 . 1 40 40 THR N N 15 110.595 0.000 . 1 . . . . . 39 T N . 51813 1 78 . 1 . 1 41 41 VAL H H 1 7.157 0.000 . 1 . . . . . 40 V HN . 51813 1 79 . 1 . 1 41 41 VAL N N 15 121.551 0.000 . 1 . . . . . 40 V N . 51813 1 80 . 1 . 1 42 42 GLU H H 1 7.767 0.000 . 1 . . . . . 41 E HN . 51813 1 81 . 1 . 1 42 42 GLU N N 15 119.380 0.000 . 1 . . . . . 41 E N . 51813 1 82 . 1 . 1 43 43 LEU H H 1 8.549 0.000 . 1 . . . . . 42 L HN . 51813 1 83 . 1 . 1 43 43 LEU N N 15 121.281 0.000 . 1 . . . . . 42 L N . 51813 1 84 . 1 . 1 44 44 VAL H H 1 7.807 0.000 . 1 . . . . . 43 V HN . 51813 1 85 . 1 . 1 44 44 VAL N N 15 118.837 0.000 . 1 . . . . . 43 V N . 51813 1 86 . 1 . 1 45 45 MET H H 1 7.656 0.000 . 1 . . . . . 44 M HN . 51813 1 87 . 1 . 1 45 45 MET N N 15 116.993 0.000 . 1 . . . . . 44 M N . 51813 1 88 . 1 . 1 46 46 ALA H H 1 8.109 0.000 . 1 . . . . . 45 A HN . 51813 1 89 . 1 . 1 46 46 ALA N N 15 120.847 0.000 . 1 . . . . . 45 A N . 51813 1 90 . 1 . 1 47 47 LEU H H 1 8.383 0.000 . 1 . . . . . 46 L HN . 51813 1 91 . 1 . 1 47 47 LEU N N 15 121.244 0.000 . 1 . . . . . 46 L N . 51813 1 92 . 1 . 1 48 48 GLU H H 1 8.694 0.000 . 1 . . . . . 47 E HN . 51813 1 93 . 1 . 1 48 48 GLU N N 15 120.233 0.000 . 1 . . . . . 47 E N . 51813 1 94 . 1 . 1 49 49 ASP H H 1 7.980 0.000 . 1 . . . . . 48 D HN . 51813 1 95 . 1 . 1 49 49 ASP N N 15 118.173 0.000 . 1 . . . . . 48 D N . 51813 1 96 . 1 . 1 50 50 GLU H H 1 8.060 0.000 . 1 . . . . . 49 E HN . 51813 1 97 . 1 . 1 50 50 GLU N N 15 119.624 0.000 . 1 . . . . . 49 E N . 51813 1 98 . 1 . 1 51 51 PHE H H 1 7.722 0.000 . 1 . . . . . 50 F HN . 51813 1 99 . 1 . 1 51 51 PHE N N 15 111.582 0.000 . 1 . . . . . 50 F N . 51813 1 100 . 1 . 1 52 52 GLY H H 1 8.054 0.000 . 1 . . . . . 51 G HN . 51813 1 101 . 1 . 1 52 52 GLY N N 15 112.034 0.000 . 1 . . . . . 51 G N . 51813 1 102 . 1 . 1 53 53 MET H H 1 7.971 0.000 . 1 . . . . . 52 M HN . 51813 1 103 . 1 . 1 53 53 MET N N 15 115.849 0.000 . 1 . . . . . 52 M N . 51813 1 104 . 1 . 1 54 54 GLU H H 1 8.294 0.000 . 1 . . . . . 53 E HN . 51813 1 105 . 1 . 1 54 54 GLU N N 15 120.105 0.000 . 1 . . . . . 53 E N . 51813 1 106 . 1 . 1 55 55 ILE H H 1 9.980 0.000 . 1 . . . . . 54 I HN . 51813 1 107 . 1 . 1 55 55 ILE N N 15 128.439 0.000 . 1 . . . . . 54 I N . 51813 1 108 . 1 . 1 57 57 ASP H H 1 8.872 0.000 . 1 . . . . . 56 D HN . 51813 1 109 . 1 . 1 57 57 ASP N N 15 126.159 0.000 . 1 . . . . . 56 D N . 51813 1 110 . 1 . 1 58 58 GLU H H 1 9.287 0.000 . 1 . . . . . 57 E HN . 51813 1 111 . 1 . 1 58 58 GLU N N 15 116.107 0.000 . 1 . . . . . 57 E N . 51813 1 112 . 1 . 1 59 59 GLU H H 1 7.189 0.000 . 1 . . . . . 58 E HN . 51813 1 113 . 1 . 1 59 59 GLU N N 15 116.243 0.000 . 1 . . . . . 58 E N . 51813 1 114 . 1 . 1 60 60 ALA H H 1 7.968 0.000 . 1 . . . . . 59 A HN . 51813 1 115 . 1 . 1 60 60 ALA N N 15 122.732 0.000 . 1 . . . . . 59 A N . 51813 1 116 . 1 . 1 61 61 GLU H H 1 7.490 0.000 . 1 . . . . . 60 E HN . 51813 1 117 . 1 . 1 61 61 GLU N N 15 111.290 0.000 . 1 . . . . . 60 E N . 51813 1 118 . 1 . 1 62 62 LYS H H 1 6.973 0.000 . 1 . . . . . 61 K HN . 51813 1 119 . 1 . 1 62 62 LYS N N 15 114.895 0.000 . 1 . . . . . 61 K N . 51813 1 120 . 1 . 1 63 63 ILE H H 1 7.549 0.000 . 1 . . . . . 62 I HN . 51813 1 121 . 1 . 1 63 63 ILE N N 15 123.299 0.000 . 1 . . . . . 62 I N . 51813 1 122 . 1 . 1 64 64 THR H H 1 8.709 0.000 . 1 . . . . . 63 T HN . 51813 1 123 . 1 . 1 64 64 THR N N 15 114.340 0.000 . 1 . . . . . 63 T N . 51813 1 124 . 1 . 1 65 65 THR H H 1 7.726 0.000 . 1 . . . . . 64 T HN . 51813 1 125 . 1 . 1 65 65 THR N N 15 112.380 0.000 . 1 . . . . . 64 T N . 51813 1 126 . 1 . 1 66 66 VAL H H 1 7.930 0.000 . 1 . . . . . 65 V HN . 51813 1 127 . 1 . 1 66 66 VAL N N 15 121.584 0.000 . 1 . . . . . 65 V N . 51813 1 128 . 1 . 1 67 67 GLN H H 1 8.908 0.000 . 1 . . . . . 66 Q HN . 51813 1 129 . 1 . 1 67 67 GLN N N 15 119.065 0.000 . 1 . . . . . 66 Q N . 51813 1 130 . 1 . 1 68 68 GLN H H 1 7.766 0.000 . 1 . . . . . 67 Q HN . 51813 1 131 . 1 . 1 68 68 GLN N N 15 116.432 0.000 . 1 . . . . . 67 Q N . 51813 1 132 . 1 . 1 69 69 ALA H H 1 8.046 0.000 . 1 . . . . . 68 A HN . 51813 1 133 . 1 . 1 69 69 ALA N N 15 124.407 0.000 . 1 . . . . . 68 A N . 51813 1 134 . 1 . 1 70 70 ILE H H 1 8.321 0.000 . 1 . . . . . 69 I HN . 51813 1 135 . 1 . 1 70 70 ILE N N 15 119.670 0.000 . 1 . . . . . 69 I N . 51813 1 136 . 1 . 1 71 71 ASP H H 1 8.910 0.000 . 1 . . . . . 70 D HN . 51813 1 137 . 1 . 1 71 71 ASP N N 15 119.513 0.000 . 1 . . . . . 70 D N . 51813 1 138 . 1 . 1 72 72 TYR H H 1 8.132 0.000 . 1 . . . . . 71 Y HN . 51813 1 139 . 1 . 1 72 72 TYR N N 15 122.200 0.000 . 1 . . . . . 71 Y N . 51813 1 140 . 1 . 1 73 73 ALA H H 1 8.317 0.000 . 1 . . . . . 72 A HN . 51813 1 141 . 1 . 1 73 73 ALA N N 15 122.877 0.000 . 1 . . . . . 72 A N . 51813 1 142 . 1 . 1 74 74 ARG H H 1 8.629 0.000 . 1 . . . . . 73 R HN . 51813 1 143 . 1 . 1 74 74 ARG N N 15 115.961 0.000 . 1 . . . . . 73 R N . 51813 1 144 . 1 . 1 75 75 ALA H H 1 7.419 0.000 . 1 . . . . . 74 A HN . 51813 1 145 . 1 . 1 75 75 ALA N N 15 117.360 0.000 . 1 . . . . . 74 A N . 51813 1 146 . 1 . 1 76 76 ASN H H 1 7.358 0.000 . 1 . . . . . 75 N HN . 51813 1 147 . 1 . 1 76 76 ASN N N 15 114.041 0.000 . 1 . . . . . 75 N N . 51813 1 148 . 1 . 1 77 77 VAL H H 1 7.751 0.000 . 1 . . . . . 76 V HN . 51813 1 149 . 1 . 1 77 77 VAL N N 15 120.377 0.000 . 1 . . . . . 76 V N . 51813 1 150 . 1 . 1 78 78 LYS H H 1 8.275 0.000 . 1 . . . . . 77 K HN . 51813 1 151 . 1 . 1 78 78 LYS CA C 13 53.303 0.000 . 1 . . . . . 77 K CA . 51813 1 152 . 1 . 1 78 78 LYS N N 15 126.039 0.000 . 1 . . . . . 77 K N . 51813 1 153 . 1 . 1 79 79 ALA H H 1 7.906 0.000 . 1 . . . . . 78 A HN . 51813 1 154 . 1 . 1 79 79 ALA CA C 13 51.189 0.000 . 1 . . . . . 78 A CA . 51813 1 155 . 1 . 1 79 79 ALA N N 15 131.403 0.000 . 1 . . . . . 78 A N . 51813 1 stop_ save_