################################### # 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 50864 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'Tim12 reduced' _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' . . . 50864 1 2 '3D HNCO' . . . 50864 1 3 '3D HNCA' . . . 50864 1 4 '3D HN(CO)CA' . . . 50864 1 5 '3D HN(CA)CO' . . . 50864 1 6 '3D HNCACB' . . . 50864 1 7 '3D HN(COCA)CB' . . . 50864 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 . . 50864 1 2 $software_2 . . 50864 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 5 5 LEU H H 1 8.252 . . . . . . . . 5 L HN . 50864 1 2 . 1 . 1 5 5 LEU CA C 13 61.144 . . . . . . . . 5 L CA . 50864 1 3 . 1 . 1 5 5 LEU CB C 13 41.302 . . . . . . . . 5 L CB . 50864 1 4 . 1 . 1 5 5 LEU N N 15 124.310 . . . . . . . . 5 L N . 50864 1 5 . 1 . 1 6 6 ASN H H 1 8.165 . . . . . . . . 6 N HN . 50864 1 6 . 1 . 1 6 6 ASN N N 15 124.580 . . . . . . . . 6 N N . 50864 1 7 . 1 . 1 7 7 SER H H 1 8.161 . . . . . . . . 7 S HN . 50864 1 8 . 1 . 1 7 7 SER C C 13 174.560 . . . . . . . . 7 S C . 50864 1 9 . 1 . 1 7 7 SER CA C 13 58.298 . . . . . . . . 7 S CA . 50864 1 10 . 1 . 1 7 7 SER CB C 13 63.610 . . . . . . . . 7 S CB . 50864 1 11 . 1 . 1 7 7 SER N N 15 115.827 . . . . . . . . 7 S N . 50864 1 12 . 1 . 1 8 8 LEU H H 1 8.107 . . . . . . . . 8 L HN . 50864 1 13 . 1 . 1 8 8 LEU C C 13 177.452 . . . . . . . . 8 L C . 50864 1 14 . 1 . 1 8 8 LEU CB C 13 41.147 . . . . . . . . 8 L CB . 50864 1 15 . 1 . 1 8 8 LEU N N 15 123.246 . . . . . . . . 8 L N . 50864 1 16 . 1 . 1 11 11 ASN C C 13 175.283 . . . . . . . . 11 N C . 50864 1 17 . 1 . 1 11 11 ASN CA C 13 53.053 . . . . . . . . 11 N CA . 50864 1 18 . 1 . 1 11 11 ASN CB C 13 38.433 . . . . . . . . 11 N CB . 50864 1 19 . 1 . 1 12 12 GLN H H 1 8.349 . . . . . . . . 12 Q HN . 50864 1 20 . 1 . 1 12 12 GLN C C 13 175.828 . . . . . . . . 12 Q C . 50864 1 21 . 1 . 1 12 12 GLN CA C 13 55.748 . . . . . . . . 12 Q CA . 50864 1 22 . 1 . 1 12 12 GLN CB C 13 28.776 . . . . . . . . 12 Q CB . 50864 1 23 . 1 . 1 12 12 GLN N N 15 119.964 . . . . . . . . 12 Q N . 50864 1 24 . 1 . 1 13 13 GLU H H 1 8.368 . . . . . . . . 13 E HN . 50864 1 25 . 1 . 1 13 13 GLU C C 13 176.520 . . . . . . . . 13 E C . 50864 1 26 . 1 . 1 13 13 GLU CA C 13 56.219 . . . . . . . . 13 E CA . 50864 1 27 . 1 . 1 13 13 GLU CB C 13 29.374 . . . . . . . . 13 E CB . 50864 1 28 . 1 . 1 13 13 GLU N N 15 121.696 . . . . . . . . 13 E N . 50864 1 29 . 1 . 1 14 14 VAL H H 1 8.109 . . . . . . . . 14 V HN . 50864 1 30 . 1 . 1 14 14 VAL C C 13 176.118 . . . . . . . . 14 V C . 50864 1 31 . 1 . 1 14 14 VAL CA C 13 61.827 . . . . . . . . 14 V CA . 50864 1 32 . 1 . 1 14 14 VAL CB C 13 32.037 . . . . . . . . 14 V CB . 50864 1 33 . 1 . 1 14 14 VAL N N 15 120.524 . . . . . . . . 14 V N . 50864 1 34 . 1 . 1 15 15 SER H H 1 8.311 . . . . . . . . 15 S HN . 50864 1 35 . 1 . 1 15 15 SER C C 13 174.710 . . . . . . . . 15 S C . 50864 1 36 . 1 . 1 15 15 SER CA C 13 57.937 . . . . . . . . 15 S CA . 50864 1 37 . 1 . 1 15 15 SER CB C 13 63.648 . . . . . . . . 15 S CB . 50864 1 38 . 1 . 1 15 15 SER N N 15 119.027 . . . . . . . . 15 S N . 50864 1 39 . 1 . 1 16 16 GLN H H 1 8.428 . . . . . . . . 16 Q HN . 50864 1 40 . 1 . 1 16 16 GLN C C 13 175.991 . . . . . . . . 16 Q C . 50864 1 41 . 1 . 1 16 16 GLN CA C 13 55.818 . . . . . . . . 16 Q CA . 50864 1 42 . 1 . 1 16 16 GLN CB C 13 28.668 . . . . . . . . 16 Q CB . 50864 1 43 . 1 . 1 16 16 GLN N N 15 122.394 . . . . . . . . 16 Q N . 50864 1 44 . 1 . 1 17 17 GLU H H 1 8.370 . . . . . . . . 17 E HN . 50864 1 45 . 1 . 1 17 17 GLU C C 13 176.343 . . . . . . . . 17 E C . 50864 1 46 . 1 . 1 17 17 GLU CA C 13 56.429 . . . . . . . . 17 E CA . 50864 1 47 . 1 . 1 17 17 GLU CB C 13 29.377 . . . . . . . . 17 E CB . 50864 1 48 . 1 . 1 17 17 GLU N N 15 121.359 . . . . . . . . 17 E N . 50864 1 49 . 1 . 1 18 18 LYS H H 1 8.226 . . . . . . . . 18 K HN . 50864 1 50 . 1 . 1 18 18 LYS C C 13 176.223 . . . . . . . . 18 K C . 50864 1 51 . 1 . 1 18 18 LYS CA C 13 55.830 . . . . . . . . 18 K CA . 50864 1 52 . 1 . 1 18 18 LYS CB C 13 31.958 . . . . . . . . 18 K CB . 50864 1 53 . 1 . 1 18 18 LYS N N 15 121.805 . . . . . . . . 18 K N . 50864 1 54 . 1 . 1 19 19 LEU H H 1 8.146 . . . . . . . . 19 L HN . 50864 1 55 . 1 . 1 19 19 LEU C C 13 177.003 . . . . . . . . 19 L C . 50864 1 56 . 1 . 1 19 19 LEU CA C 13 54.714 . . . . . . . . 19 L CA . 50864 1 57 . 1 . 1 19 19 LEU CB C 13 41.651 . . . . . . . . 19 L CB . 50864 1 58 . 1 . 1 19 19 LEU N N 15 123.297 . . . . . . . . 19 L N . 50864 1 59 . 1 . 1 20 20 ASP H H 1 8.336 . . . . . . . . 20 D HN . 50864 1 60 . 1 . 1 20 20 ASP C C 13 176.273 . . . . . . . . 20 D C . 50864 1 61 . 1 . 1 20 20 ASP CA C 13 53.914 . . . . . . . . 20 D CA . 50864 1 62 . 1 . 1 20 20 ASP CB C 13 40.541 . . . . . . . . 20 D CB . 50864 1 63 . 1 . 1 20 20 ASP N N 15 121.317 . . . . . . . . 20 D N . 50864 1 64 . 1 . 1 21 21 VAL H H 1 7.920 . . . . . . . . 21 V HN . 50864 1 65 . 1 . 1 21 21 VAL C C 13 175.969 . . . . . . . . 21 V C . 50864 1 66 . 1 . 1 21 21 VAL CA C 13 61.794 . . . . . . . . 21 V CA . 50864 1 67 . 1 . 1 21 21 VAL CB C 13 31.897 . . . . . . . . 21 V CB . 50864 1 68 . 1 . 1 21 21 VAL N N 15 119.311 . . . . . . . . 21 V N . 50864 1 69 . 1 . 1 22 22 ALA H H 1 8.254 . . . . . . . . 22 A HN . 50864 1 70 . 1 . 1 22 22 ALA C C 13 178.261 . . . . . . . . 22 A C . 50864 1 71 . 1 . 1 22 22 ALA CA C 13 52.345 . . . . . . . . 22 A CA . 50864 1 72 . 1 . 1 22 22 ALA CB C 13 18.524 . . . . . . . . 22 A CB . 50864 1 73 . 1 . 1 22 22 ALA N N 15 126.342 . . . . . . . . 22 A N . 50864 1 74 . 1 . 1 23 23 GLY H H 1 8.216 . . . . . . . . 23 G HN . 50864 1 75 . 1 . 1 23 23 GLY C C 13 174.178 . . . . . . . . 23 G C . 50864 1 76 . 1 . 1 23 23 GLY CA C 13 44.973 . . . . . . . . 23 G CA . 50864 1 77 . 1 . 1 23 23 GLY N N 15 107.640 . . . . . . . . 23 G N . 50864 1 78 . 1 . 1 24 24 VAL H H 1 7.850 . . . . . . . . 24 V HN . 50864 1 79 . 1 . 1 24 24 VAL C C 13 176.033 . . . . . . . . 24 V C . 50864 1 80 . 1 . 1 24 24 VAL CB C 13 31.908 . . . . . . . . 24 V CB . 50864 1 81 . 1 . 1 24 24 VAL N N 15 118.984 . . . . . . . . 24 V N . 50864 1 82 . 1 . 1 25 25 GLN H H 1 8.328 . . . . . . . . 25 Q HN . 50864 1 83 . 1 . 1 25 25 GLN CB C 13 28.708 . . . . . . . . 25 Q CB . 50864 1 84 . 1 . 1 25 25 GLN N N 15 123.176 . . . . . . . . 25 Q N . 50864 1 85 . 1 . 1 26 26 PHE H H 1 8.207 . . . . . . . . 26 F HN . 50864 1 86 . 1 . 1 26 26 PHE C C 13 175.317 . . . . . . . . 26 F C . 50864 1 87 . 1 . 1 26 26 PHE CB C 13 39.137 . . . . . . . . 26 F CB . 50864 1 88 . 1 . 1 26 26 PHE N N 15 121.625 . . . . . . . . 26 F N . 50864 1 89 . 1 . 1 27 27 ASP H H 1 8.223 . . . . . . . . 27 D HN . 50864 1 90 . 1 . 1 27 27 ASP C C 13 176.168 . . . . . . . . 27 D C . 50864 1 91 . 1 . 1 27 27 ASP CB C 13 40.700 . . . . . . . . 27 D CB . 50864 1 92 . 1 . 1 27 27 ASP N N 15 121.971 . . . . . . . . 27 D N . 50864 1 93 . 1 . 1 28 28 ALA H H 1 8.175 . . . . . . . . 28 A HN . 50864 1 94 . 1 . 1 28 28 ALA C C 13 178.261 . . . . . . . . 28 A C . 50864 1 95 . 1 . 1 28 28 ALA CB C 13 18.257 . . . . . . . . 28 A CB . 50864 1 96 . 1 . 1 28 28 ALA N N 15 124.588 . . . . . . . . 28 A N . 50864 1 97 . 1 . 1 29 29 MET H H 1 8.197 . . . . . . . . 29 M HN . 50864 1 98 . 1 . 1 29 29 MET C C 13 176.556 . . . . . . . . 29 M C . 50864 1 99 . 1 . 1 29 29 MET CA C 13 55.370 . . . . . . . . 29 M CA . 50864 1 100 . 1 . 1 29 29 MET CB C 13 31.762 . . . . . . . . 29 M CB . 50864 1 101 . 1 . 1 29 29 MET N N 15 117.470 . . . . . . . . 29 M N . 50864 1 102 . 1 . 1 30 30 ALA H H 1 7.969 . . . . . . . . 30 A HN . 50864 1 103 . 1 . 1 30 30 ALA C C 13 178.077 . . . . . . . . 30 A C . 50864 1 104 . 1 . 1 30 30 ALA CA C 13 52.560 . . . . . . . . 30 A CA . 50864 1 105 . 1 . 1 30 30 ALA CB C 13 18.372 . . . . . . . . 30 A CB . 50864 1 106 . 1 . 1 30 30 ALA N N 15 123.637 . . . . . . . . 30 A N . 50864 1 107 . 1 . 1 31 31 SER H H 1 8.142 . . . . . . . . 31 S HN . 50864 1 108 . 1 . 1 31 31 SER C C 13 174.966 . . . . . . . . 31 S C . 50864 1 109 . 1 . 1 31 31 SER CA C 13 58.309 . . . . . . . . 31 S CA . 50864 1 110 . 1 . 1 31 31 SER CB C 13 63.496 . . . . . . . . 31 S CB . 50864 1 111 . 1 . 1 31 31 SER N N 15 113.990 . . . . . . . . 31 S N . 50864 1 112 . 1 . 1 32 32 THR H H 1 7.915 . . . . . . . . 32 T HN . 50864 1 113 . 1 . 1 32 32 THR C C 13 174.502 . . . . . . . . 32 T C . 50864 1 114 . 1 . 1 32 32 THR CA C 13 61.957 . . . . . . . . 32 T CA . 50864 1 115 . 1 . 1 32 32 THR CB C 13 69.227 . . . . . . . . 32 T CB . 50864 1 116 . 1 . 1 32 32 THR N N 15 114.713 . . . . . . . . 32 T N . 50864 1 117 . 1 . 1 33 33 PHE H H 1 8.059 . . . . . . . . 33 F HN . 50864 1 118 . 1 . 1 33 33 PHE C C 13 175.485 . . . . . . . . 33 F C . 50864 1 119 . 1 . 1 33 33 PHE CA C 13 57.531 . . . . . . . . 33 F CA . 50864 1 120 . 1 . 1 33 33 PHE CB C 13 38.368 . . . . . . . . 33 F CB . 50864 1 121 . 1 . 1 33 33 PHE N N 15 121.278 . . . . . . . . 33 F N . 50864 1 122 . 1 . 1 34 34 ASN H H 1 8.203 . . . . . . . . 34 N HN . 50864 1 123 . 1 . 1 34 34 ASN C C 13 174.739 . . . . . . . . 34 N C . 50864 1 124 . 1 . 1 34 34 ASN CA C 13 53.008 . . . . . . . . 34 N CA . 50864 1 125 . 1 . 1 34 34 ASN CB C 13 38.451 . . . . . . . . 34 N CB . 50864 1 126 . 1 . 1 34 34 ASN N N 15 119.478 . . . . . . . . 34 N N . 50864 1 127 . 1 . 1 35 35 ASN H H 1 8.217 . . . . . . . . 35 N HN . 50864 1 128 . 1 . 1 35 35 ASN C C 13 175.169 . . . . . . . . 35 N C . 50864 1 129 . 1 . 1 35 35 ASN CA C 13 53.161 . . . . . . . . 35 N CA . 50864 1 130 . 1 . 1 35 35 ASN CB C 13 38.241 . . . . . . . . 35 N CB . 50864 1 131 . 1 . 1 35 35 ASN N N 15 118.805 . . . . . . . . 35 N N . 50864 1 132 . 1 . 1 36 36 ILE H H 1 7.975 . . . . . . . . 36 I HN . 50864 1 133 . 1 . 1 36 36 ILE C C 13 176.362 . . . . . . . . 36 I C . 50864 1 134 . 1 . 1 36 36 ILE CB C 13 37.800 . . . . . . . . 36 I CB . 50864 1 135 . 1 . 1 36 36 ILE N N 15 120.516 . . . . . . . . 36 I N . 50864 1 136 . 1 . 1 42 42 GLU H H 1 8.260 . . . . . . . . 42 E HN . 50864 1 137 . 1 . 1 42 42 GLU C C 13 173.952 . . . . . . . . 42 E C . 50864 1 138 . 1 . 1 42 42 GLU N N 15 109.231 . . . . . . . . 42 E N . 50864 1 139 . 1 . 1 43 43 LYS H H 1 7.831 . . . . . . . . 43 K HN . 50864 1 140 . 1 . 1 43 43 LYS C C 13 175.748 . . . . . . . . 43 K C . 50864 1 141 . 1 . 1 43 43 LYS CA C 13 61.810 . . . . . . . . 43 K CA . 50864 1 142 . 1 . 1 43 43 LYS CB C 13 31.938 . . . . . . . . 43 K CB . 50864 1 143 . 1 . 1 43 43 LYS N N 15 118.980 . . . . . . . . 43 K N . 50864 1 144 . 1 . 1 44 44 CYS H H 1 8.253 . . . . . . . . 44 C HN . 50864 1 145 . 1 . 1 44 44 CYS C C 13 174.523 . . . . . . . . 44 C C . 50864 1 146 . 1 . 1 44 44 CYS CA C 13 55.094 . . . . . . . . 44 C CA . 50864 1 147 . 1 . 1 44 44 CYS CB C 13 29.135 . . . . . . . . 44 C CB . 50864 1 148 . 1 . 1 44 44 CYS N N 15 123.813 . . . . . . . . 44 C N . 50864 1 149 . 1 . 1 45 45 ILE H H 1 7.753 . . . . . . . . 45 I HN . 50864 1 150 . 1 . 1 45 45 ILE C C 13 180.255 . . . . . . . . 45 I C . 50864 1 151 . 1 . 1 45 45 ILE CB C 13 39.748 . . . . . . . . 45 I CB . 50864 1 152 . 1 . 1 45 45 ILE N N 15 126.646 . . . . . . . . 45 I N . 50864 1 153 . 1 . 1 47 47 HIS H H 1 7.876 . . . . . . . . 47 H HN . 50864 1 154 . 1 . 1 47 47 HIS C C 13 174.797 . . . . . . . . 47 H C . 50864 1 155 . 1 . 1 47 47 HIS CA C 13 55.270 . . . . . . . . 47 H CA . 50864 1 156 . 1 . 1 47 47 HIS CB C 13 29.622 . . . . . . . . 47 H CB . 50864 1 157 . 1 . 1 47 47 HIS N N 15 119.622 . . . . . . . . 47 H N . 50864 1 158 . 1 . 1 48 48 GLU H H 1 8.419 . . . . . . . . 48 E HN . 50864 1 159 . 1 . 1 48 48 GLU C C 13 176.622 . . . . . . . . 48 E C . 50864 1 160 . 1 . 1 48 48 GLU CA C 13 56.289 . . . . . . . . 48 E CA . 50864 1 161 . 1 . 1 48 48 GLU CB C 13 29.483 . . . . . . . . 48 E CB . 50864 1 162 . 1 . 1 48 48 GLU N N 15 121.842 . . . . . . . . 48 E N . 50864 1 163 . 1 . 1 49 49 GLY H H 1 8.375 . . . . . . . . 49 G HN . 50864 1 164 . 1 . 1 49 49 GLY C C 13 173.764 . . . . . . . . 49 G C . 50864 1 165 . 1 . 1 49 49 GLY CA C 13 44.805 . . . . . . . . 49 G CA . 50864 1 166 . 1 . 1 49 49 GLY N N 15 109.801 . . . . . . . . 49 G N . 50864 1 167 . 1 . 1 50 50 PHE H H 1 8.103 . . . . . . . . 50 F HN . 50864 1 168 . 1 . 1 50 50 PHE C C 13 176.127 . . . . . . . . 50 F C . 50864 1 169 . 1 . 1 50 50 PHE CA C 13 57.418 . . . . . . . . 50 F CA . 50864 1 170 . 1 . 1 50 50 PHE CB C 13 39.193 . . . . . . . . 50 F CB . 50864 1 171 . 1 . 1 50 50 PHE N N 15 119.623 . . . . . . . . 50 F N . 50864 1 172 . 1 . 1 51 51 GLY H H 1 8.312 . . . . . . . . 51 G HN . 50864 1 173 . 1 . 1 51 51 GLY C C 13 173.507 . . . . . . . . 51 G C . 50864 1 174 . 1 . 1 51 51 GLY CA C 13 44.621 . . . . . . . . 51 G CA . 50864 1 175 . 1 . 1 51 51 GLY N N 15 110.353 . . . . . . . . 51 G N . 50864 1 176 . 1 . 1 52 52 GLU H H 1 8.157 . . . . . . . . 52 E HN . 50864 1 177 . 1 . 1 52 52 GLU C C 13 174.833 . . . . . . . . 52 E C . 50864 1 178 . 1 . 1 52 52 GLU CB C 13 28.917 . . . . . . . . 52 E CB . 50864 1 179 . 1 . 1 52 52 GLU N N 15 121.452 . . . . . . . . 52 E N . 50864 1 180 . 1 . 1 54 54 ASP H H 1 8.375 . . . . . . . . 54 D HN . 50864 1 181 . 1 . 1 54 54 ASP C C 13 176.713 . . . . . . . . 54 D C . 50864 1 182 . 1 . 1 54 54 ASP CA C 13 53.598 . . . . . . . . 54 D CA . 50864 1 183 . 1 . 1 54 54 ASP CB C 13 40.42 . . . . . . . . 54 D CB . 50864 1 184 . 1 . 1 54 54 ASP N N 15 119.675 . . . . . . . . 54 D N . 50864 1 185 . 1 . 1 55 55 LEU H H 1 8.313 . . . . . . . . 55 L HN . 50864 1 186 . 1 . 1 55 55 LEU C C 13 178.245 . . . . . . . . 55 L C . 50864 1 187 . 1 . 1 55 55 LEU CA C 13 55.307 . . . . . . . . 55 L CA . 50864 1 188 . 1 . 1 55 55 LEU CB C 13 41.007 . . . . . . . . 55 L CB . 50864 1 189 . 1 . 1 55 55 LEU N N 15 123.563 . . . . . . . . 55 L N . 50864 1 190 . 1 . 1 56 56 THR H H 1 8.259 . . . . . . . . 56 T HN . 50864 1 191 . 1 . 1 56 56 THR C C 13 175.131 . . . . . . . . 56 T C . 50864 1 192 . 1 . 1 56 56 THR CA C 13 62.415 . . . . . . . . 56 T CA . 50864 1 193 . 1 . 1 56 56 THR CB C 13 69.201 . . . . . . . . 56 T CB . 50864 1 194 . 1 . 1 56 56 THR N N 15 112.930 . . . . . . . . 56 T N . 50864 1 195 . 1 . 1 57 57 LYS H H 1 7.985 . . . . . . . . 57 K HN . 50864 1 196 . 1 . 1 57 57 LYS C C 13 177.137 . . . . . . . . 57 K C . 50864 1 197 . 1 . 1 57 57 LYS CA C 13 56.111 . . . . . . . . 57 K CA . 50864 1 198 . 1 . 1 57 57 LYS CB C 13 32.019 . . . . . . . . 57 K CB . 50864 1 199 . 1 . 1 57 57 LYS N N 15 121.994 . . . . . . . . 57 K N . 50864 1 200 . 1 . 1 58 58 GLY H H 1 8.184 . . . . . . . . 58 G HN . 50864 1 201 . 1 . 1 58 58 GLY C C 13 174.389 . . . . . . . . 58 G C . 50864 1 202 . 1 . 1 58 58 GLY CA C 13 44.992 . . . . . . . . 58 G CA . 50864 1 203 . 1 . 1 58 58 GLY N N 15 108.743 . . . . . . . . 58 G N . 50864 1 204 . 1 . 1 59 59 GLU H H 1 8.253 . . . . . . . . 59 E HN . 50864 1 205 . 1 . 1 59 59 GLU C C 13 176.920 . . . . . . . . 59 E C . 50864 1 206 . 1 . 1 59 59 GLU CA C 13 56.516 . . . . . . . . 59 E CA . 50864 1 207 . 1 . 1 59 59 GLU CB C 13 29.433 . . . . . . . . 59 E CB . 50864 1 208 . 1 . 1 59 59 GLU N N 15 120.568 . . . . . . . . 59 E N . 50864 1 209 . 1 . 1 60 60 GLN H H 1 8.373 . . . . . . . . 60 Q HN . 50864 1 210 . 1 . 1 60 60 GLN C C 13 175.896 . . . . . . . . 60 Q C . 50864 1 211 . 1 . 1 60 60 GLN CA C 13 55.839 . . . . . . . . 60 Q CA . 50864 1 212 . 1 . 1 60 60 GLN CB C 13 28.557 . . . . . . . . 60 Q CB . 50864 1 213 . 1 . 1 60 60 GLN N N 15 120.426 . . . . . . . . 60 Q N . 50864 1 214 . 1 . 1 61 61 ALA H H 1 8.208 . . . . . . . . 61 A HN . 50864 1 215 . 1 . 1 61 61 ALA C C 13 177.718 . . . . . . . . 61 A C . 50864 1 216 . 1 . 1 61 61 ALA CA C 13 52.520 . . . . . . . . 61 A CA . 50864 1 217 . 1 . 1 61 61 ALA CB C 13 18.460 . . . . . . . . 61 A CB . 50864 1 218 . 1 . 1 61 61 ALA N N 15 123.790 . . . . . . . . 61 A N . 50864 1 219 . 1 . 1 62 62 CYS H H 1 8.168 . . . . . . . . 62 C HN . 50864 1 220 . 1 . 1 62 62 CYS C C 13 174.964 . . . . . . . . 62 C C . 50864 1 221 . 1 . 1 62 62 CYS CA C 13 58.343 . . . . . . . . 62 C CA . 50864 1 222 . 1 . 1 62 62 CYS CB C 13 27.537 . . . . . . . . 62 C CB . 50864 1 223 . 1 . 1 62 62 CYS N N 15 117.869 . . . . . . . . 62 C N . 50864 1 224 . 1 . 1 63 63 ILE H H 1 8.078 . . . . . . . . 63 I HN . 50864 1 225 . 1 . 1 63 63 ILE C C 13 176.020 . . . . . . . . 63 I C . 50864 1 226 . 1 . 1 63 63 ILE CA C 13 61.306 . . . . . . . . 63 I CA . 50864 1 227 . 1 . 1 63 63 ILE CB C 13 37.888 . . . . . . . . 63 I CB . 50864 1 228 . 1 . 1 63 63 ILE N N 15 122.396 . . . . . . . . 63 I N . 50864 1 229 . 1 . 1 64 64 ASP H H 1 8.261 . . . . . . . . 64 D HN . 50864 1 230 . 1 . 1 64 64 ASP C C 13 176.462 . . . . . . . . 64 D C . 50864 1 231 . 1 . 1 64 64 ASP CA C 13 54.405 . . . . . . . . 64 D CA . 50864 1 232 . 1 . 1 64 64 ASP CB C 13 40.711 . . . . . . . . 64 D CB . 50864 1 233 . 1 . 1 64 64 ASP N N 15 122.783 . . . . . . . . 64 D N . 50864 1 234 . 1 . 1 65 65 ARG H H 1 8.145 . . . . . . . . 65 R HN . 50864 1 235 . 1 . 1 65 65 ARG C C 13 176.503 . . . . . . . . 65 R C . 50864 1 236 . 1 . 1 65 65 ARG CA C 13 56.205 . . . . . . . . 65 R CA . 50864 1 237 . 1 . 1 65 65 ARG CB C 13 29.649 . . . . . . . . 65 R CB . 50864 1 238 . 1 . 1 65 65 ARG N N 15 120.784 . . . . . . . . 65 R N . 50864 1 239 . 1 . 1 66 66 CYS H H 1 8.307 . . . . . . . . 66 C HN . 50864 1 240 . 1 . 1 66 66 CYS C C 13 175.167 . . . . . . . . 66 C C . 50864 1 241 . 1 . 1 66 66 CYS CA C 13 59.091 . . . . . . . . 66 C CA . 50864 1 242 . 1 . 1 66 66 CYS CB C 13 27.391 . . . . . . . . 66 C CB . 50864 1 243 . 1 . 1 66 66 CYS N N 15 119.328 . . . . . . . . 66 C N . 50864 1 244 . 1 . 1 67 67 VAL H H 1 8.042 . . . . . . . . 67 V HN . 50864 1 245 . 1 . 1 67 67 VAL C C 13 176.230 . . . . . . . . 67 V C . 50864 1 246 . 1 . 1 67 67 VAL CA C 13 62.546 . . . . . . . . 67 V CA . 50864 1 247 . 1 . 1 67 67 VAL N N 15 121.394 . . . . . . . . 67 V N . 50864 1 248 . 1 . 1 68 68 ALA H H 1 8.169 . . . . . . . . 68 A HN . 50864 1 249 . 1 . 1 68 68 ALA C C 13 177.837 . . . . . . . . 68 A C . 50864 1 250 . 1 . 1 68 68 ALA CA C 13 52.701 . . . . . . . . 68 A CA . 50864 1 251 . 1 . 1 68 68 ALA CB C 13 18.382 . . . . . . . . 68 A CB . 50864 1 252 . 1 . 1 68 68 ALA N N 15 125.661 . . . . . . . . 68 A N . 50864 1 253 . 1 . 1 69 69 LYS H H 1 8.012 . . . . . . . . 69 K HN . 50864 1 254 . 1 . 1 69 69 LYS C C 13 176.706 . . . . . . . . 69 K C . 50864 1 255 . 1 . 1 69 69 LYS CA C 13 56.124 . . . . . . . . 69 K CA . 50864 1 256 . 1 . 1 69 69 LYS CB C 13 32.047 . . . . . . . . 69 K CB . 50864 1 257 . 1 . 1 69 69 LYS N N 15 118.949 . . . . . . . . 69 K N . 50864 1 258 . 1 . 1 70 70 MET H H 1 8.062 . . . . . . . . 70 M HN . 50864 1 259 . 1 . 1 70 70 MET C C 13 175.920 . . . . . . . . 70 M C . 50864 1 260 . 1 . 1 70 70 MET CB C 13 32.136 . . . . . . . . 70 M CB . 50864 1 261 . 1 . 1 70 70 MET N N 15 119.737 . . . . . . . . 70 M N . 50864 1 262 . 1 . 1 75 75 ARG C C 13 175.982 . . . . . . . . 75 R C . 50864 1 263 . 1 . 1 75 75 ARG CA C 13 56.031 . . . . . . . . 75 R CA . 50864 1 264 . 1 . 1 75 75 ARG CB C 13 29.818 . . . . . . . . 75 R CB . 50864 1 265 . 1 . 1 76 76 LEU H H 1 8.110 . . . . . . . . 76 L HN . 50864 1 266 . 1 . 1 76 76 LEU C C 13 177.223 . . . . . . . . 76 L C . 50864 1 267 . 1 . 1 76 76 LEU CA C 13 54.750 . . . . . . . . 76 L CA . 50864 1 268 . 1 . 1 76 76 LEU CB C 13 41.148 . . . . . . . . 76 L CB . 50864 1 269 . 1 . 1 76 76 LEU N N 15 122.203 . . . . . . . . 76 L N . 50864 1 270 . 1 . 1 77 77 ILE H H 1 7.976 . . . . . . . . 77 I HN . 50864 1 271 . 1 . 1 77 77 ILE C C 13 176.654 . . . . . . . . 77 I C . 50864 1 272 . 1 . 1 77 77 ILE CA C 13 60.967 . . . . . . . . 77 I CA . 50864 1 273 . 1 . 1 77 77 ILE CB C 13 37.829 . . . . . . . . 77 I CB . 50864 1 274 . 1 . 1 77 77 ILE N N 15 120.928 . . . . . . . . 77 I N . 50864 1 275 . 1 . 1 78 78 GLY H H 1 8.329 . . . . . . . . 78 G HN . 50864 1 276 . 1 . 1 78 78 GLY C C 13 174.441 . . . . . . . . 78 G C . 50864 1 277 . 1 . 1 78 78 GLY CA C 13 44.911 . . . . . . . . 78 G CA . 50864 1 278 . 1 . 1 78 78 GLY N N 15 112.093 . . . . . . . . 78 G N . 50864 1 279 . 1 . 1 79 79 GLY H H 1 8.092 . . . . . . . . 79 G HN . 50864 1 280 . 1 . 1 79 79 GLY C C 13 173.728 . . . . . . . . 79 G C . 50864 1 281 . 1 . 1 79 79 GLY N N 15 107.939 . . . . . . . . 79 G N . 50864 1 282 . 1 . 1 80 80 PHE H H 1 8.015 . . . . . . . . 80 F HN . 50864 1 283 . 1 . 1 80 80 PHE C C 13 175.541 . . . . . . . . 80 F C . 50864 1 284 . 1 . 1 80 80 PHE CA C 13 57.413 . . . . . . . . 80 F CA . 50864 1 285 . 1 . 1 80 80 PHE CB C 13 39.145 . . . . . . . . 80 F CB . 50864 1 286 . 1 . 1 80 80 PHE N N 15 119.728 . . . . . . . . 80 F N . 50864 1 287 . 1 . 1 81 81 VAL H H 1 7.998 . . . . . . . . 81 V HN . 50864 1 288 . 1 . 1 81 81 VAL C C 13 175.639 . . . . . . . . 81 V C . 50864 1 289 . 1 . 1 81 81 VAL CA C 13 61.863 . . . . . . . . 81 V CA . 50864 1 290 . 1 . 1 81 81 VAL CB C 13 32.090 . . . . . . . . 81 V CB . 50864 1 291 . 1 . 1 81 81 VAL N N 15 121.936 . . . . . . . . 81 V N . 50864 1 292 . 1 . 1 82 82 GLN H H 1 8.365 . . . . . . . . 82 Q HN . 50864 1 293 . 1 . 1 82 82 GLN C C 13 176.011 . . . . . . . . 82 Q C . 50864 1 294 . 1 . 1 82 82 GLN CA C 13 55.572 . . . . . . . . 82 Q CA . 50864 1 295 . 1 . 1 82 82 GLN CB C 13 28.826 . . . . . . . . 82 Q CB . 50864 1 296 . 1 . 1 82 82 GLN N N 15 123.886 . . . . . . . . 82 Q N . 50864 1 297 . 1 . 1 83 83 THR H H 1 8.139 . . . . . . . . 83 T HN . 50864 1 298 . 1 . 1 83 83 THR C C 13 174.429 . . . . . . . . 83 T C . 50864 1 299 . 1 . 1 83 83 THR CB C 13 69.268 . . . . . . . . 83 T CB . 50864 1 300 . 1 . 1 83 83 THR N N 15 115.556 . . . . . . . . 83 T N . 50864 1 301 . 1 . 1 85 85 GLY C C 13 173.550 . . . . . . . . 85 G C . 50864 1 302 . 1 . 1 85 85 GLY CA C 13 44.690 . . . . . . . . 85 G CA . 50864 1 303 . 1 . 1 86 86 PHE H H 1 8.092 . . . . . . . . 86 F HN . 50864 1 304 . 1 . 1 86 86 PHE C C 13 175.890 . . . . . . . . 86 F C . 50864 1 305 . 1 . 1 86 86 PHE CA C 13 57.183 . . . . . . . . 86 F CA . 50864 1 306 . 1 . 1 86 86 PHE CB C 13 39.408 . . . . . . . . 86 F CB . 50864 1 307 . 1 . 1 86 86 PHE N N 15 119.411 . . . . . . . . 86 F N . 50864 1 308 . 1 . 1 87 87 GLY H H 1 8.273 . . . . . . . . 87 G HN . 50864 1 309 . 1 . 1 87 87 GLY CA C 13 44.334 . . . . . . . . 87 G CA . 50864 1 310 . 1 . 1 87 87 GLY N N 15 110.293 . . . . . . . . 87 G N . 50864 1 311 . 1 . 1 89 89 GLU H H 1 8.740 . . . . . . . . 89 E HN . 50864 1 312 . 1 . 1 89 89 GLU C C 13 176.694 . . . . . . . . 89 E C . 50864 1 313 . 1 . 1 89 89 GLU CA C 13 56.897 . . . . . . . . 89 E CA . 50864 1 314 . 1 . 1 89 89 GLU CB C 13 28.882 . . . . . . . . 89 E CB . 50864 1 315 . 1 . 1 89 89 GLU N N 15 119.826 . . . . . . . . 89 E N . 50864 1 316 . 1 . 1 90 90 ASN H H 1 8.216 . . . . . . . . 90 N HN . 50864 1 317 . 1 . 1 90 90 ASN C C 13 175.306 . . . . . . . . 90 N C . 50864 1 318 . 1 . 1 90 90 ASN CA C 13 53.338 . . . . . . . . 90 N CA . 50864 1 319 . 1 . 1 90 90 ASN CB C 13 38.399 . . . . . . . . 90 N CB . 50864 1 320 . 1 . 1 90 90 ASN N N 15 118.308 . . . . . . . . 90 N N . 50864 1 321 . 1 . 1 91 91 GLN H H 1 8.156 . . . . . . . . 91 Q HN . 50864 1 322 . 1 . 1 91 91 GLN C C 13 176.043 . . . . . . . . 91 Q C . 50864 1 323 . 1 . 1 91 91 GLN CA C 13 56.048 . . . . . . . . 91 Q CA . 50864 1 324 . 1 . 1 91 91 GLN CB C 13 28.527 . . . . . . . . 91 Q CB . 50864 1 325 . 1 . 1 91 91 GLN N N 15 119.582 . . . . . . . . 91 Q N . 50864 1 326 . 1 . 1 92 92 LEU H H 1 8.064 . . . . . . . . 92 L HN . 50864 1 327 . 1 . 1 92 92 LEU C C 13 177.478 . . . . . . . . 92 L C . 50864 1 328 . 1 . 1 92 92 LEU CA C 13 55.152 . . . . . . . . 92 L CA . 50864 1 329 . 1 . 1 92 92 LEU CB C 13 41.093 . . . . . . . . 92 L CB . 50864 1 330 . 1 . 1 92 92 LEU N N 15 121.638 . . . . . . . . 92 L N . 50864 1 331 . 1 . 1 93 93 ARG H H 1 8.056 . . . . . . . . 93 R HN . 50864 1 332 . 1 . 1 93 93 ARG C C 13 175.906 . . . . . . . . 93 R C . 50864 1 333 . 1 . 1 93 93 ARG N N 15 120.245 . . . . . . . . 93 R N . 50864 1 334 . 1 . 1 97 97 ARG C C 13 175.747 . . . . . . . . 97 R C . 50864 1 335 . 1 . 1 98 98 PHE H H 1 8.120 . . . . . . . . 98 F HN . 50864 1 336 . 1 . 1 98 98 PHE C C 13 175.310 . . . . . . . . 98 F C . 50864 1 337 . 1 . 1 98 98 PHE CA C 13 57.469 . . . . . . . . 98 F CA . 50864 1 338 . 1 . 1 98 98 PHE N N 15 120.640 . . . . . . . . 98 F N . 50864 1 339 . 1 . 1 99 99 VAL H H 1 7.848 . . . . . . . . 99 V HN . 50864 1 340 . 1 . 1 99 99 VAL C C 13 175.176 . . . . . . . . 99 V C . 50864 1 341 . 1 . 1 99 99 VAL CA C 13 61.420 . . . . . . . . 99 V CA . 50864 1 342 . 1 . 1 99 99 VAL CB C 13 32.169 . . . . . . . . 99 V CB . 50864 1 343 . 1 . 1 99 99 VAL N N 15 122.265 . . . . . . . . 99 V N . 50864 1 344 . 1 . 1 100 100 ALA H H 1 8.179 . . . . . . . . 100 A HN . 50864 1 345 . 1 . 1 100 100 ALA C C 13 177.395 . . . . . . . . 100 A C . 50864 1 346 . 1 . 1 100 100 ALA CA C 13 52.054 . . . . . . . . 100 A CA . 50864 1 347 . 1 . 1 100 100 ALA CB C 13 18.474 . . . . . . . . 100 A CB . 50864 1 348 . 1 . 1 100 100 ALA N N 15 127.390 . . . . . . . . 100 A N . 50864 1 349 . 1 . 1 101 101 LYS H H 1 8.137 . . . . . . . . 101 K HN . 50864 1 350 . 1 . 1 101 101 LYS C C 13 176.392 . . . . . . . . 101 K C . 50864 1 351 . 1 . 1 101 101 LYS CB C 13 32.377 . . . . . . . . 101 K CB . 50864 1 352 . 1 . 1 101 101 LYS N N 15 120.370 . . . . . . . . 101 K N . 50864 1 353 . 1 . 1 102 102 GLU H H 1 8.393 . . . . . . . . 102 E HN . 50864 1 354 . 1 . 1 102 102 GLU C C 13 176.246 . . . . . . . . 102 E C . 50864 1 355 . 1 . 1 102 102 GLU N N 15 121.668 . . . . . . . . 102 E N . 50864 1 356 . 1 . 1 103 103 ILE H H 1 8.096 . . . . . . . . 103 I HN . 50864 1 357 . 1 . 1 103 103 ILE C C 13 175.827 . . . . . . . . 103 I C . 50864 1 358 . 1 . 1 103 103 ILE CA C 13 60.640 . . . . . . . . 103 I CA . 50864 1 359 . 1 . 1 103 103 ILE CB C 13 37.884 . . . . . . . . 103 I CB . 50864 1 360 . 1 . 1 103 103 ILE N N 15 121.622 . . . . . . . . 103 I N . 50864 1 361 . 1 . 1 104 104 ALA H H 1 8.278 . . . . . . . . 104 A HN . 50864 1 362 . 1 . 1 104 104 ALA C C 13 177.290 . . . . . . . . 104 A C . 50864 1 363 . 1 . 1 104 104 ALA CA C 13 52.044 . . . . . . . . 104 A CA . 50864 1 364 . 1 . 1 104 104 ALA CB C 13 18.698 . . . . . . . . 104 A CB . 50864 1 365 . 1 . 1 104 104 ALA N N 15 127.801 . . . . . . . . 104 A N . 50864 1 366 . 1 . 1 105 105 ASP H H 1 8.213 . . . . . . . . 105 D HN . 50864 1 367 . 1 . 1 105 105 ASP C C 13 176.232 . . . . . . . . 105 D C . 50864 1 368 . 1 . 1 105 105 ASP CA C 13 54.033 . . . . . . . . 105 D CA . 50864 1 369 . 1 . 1 105 105 ASP CB C 13 40.786 . . . . . . . . 105 D CB . 50864 1 370 . 1 . 1 105 105 ASP N N 15 119.930 . . . . . . . . 105 D N . 50864 1 371 . 1 . 1 106 106 ASP H H 1 8.319 . . . . . . . . 106 D HN . 50864 1 372 . 1 . 1 106 106 ASP C C 13 176.584 . . . . . . . . 106 D C . 50864 1 373 . 1 . 1 106 106 ASP CA C 13 54.281 . . . . . . . . 106 D CA . 50864 1 374 . 1 . 1 106 106 ASP CB C 13 40.501 . . . . . . . . 106 D CB . 50864 1 375 . 1 . 1 106 106 ASP N N 15 121.553 . . . . . . . . 106 D N . 50864 1 376 . 1 . 1 107 107 SER H H 1 8.251 . . . . . . . . 107 S HN . 50864 1 377 . 1 . 1 107 107 SER C C 13 174.597 . . . . . . . . 107 S C . 50864 1 378 . 1 . 1 107 107 SER CA C 13 58.854 . . . . . . . . 107 S CA . 50864 1 379 . 1 . 1 107 107 SER CB C 13 63.694 . . . . . . . . 107 S CB . 50864 1 380 . 1 . 1 107 107 SER N N 15 115.654 . . . . . . . . 107 S N . 50864 1 381 . 1 . 1 108 108 LYS H H 1 8.057 . . . . . . . . 108 K HN . 50864 1 382 . 1 . 1 108 108 LYS C C 13 175.532 . . . . . . . . 108 K C . 50864 1 383 . 1 . 1 108 108 LYS CA C 13 55.912 . . . . . . . . 108 K CA . 50864 1 384 . 1 . 1 108 108 LYS CB C 13 31.791 . . . . . . . . 108 K CB . 50864 1 385 . 1 . 1 108 108 LYS N N 15 122.906 . . . . . . . . 108 K N . 50864 1 386 . 1 . 1 109 109 LYS H H 1 7.806 . . . . . . . . 109 K HN . 50864 1 387 . 1 . 1 109 109 LYS C C 13 181.358 . . . . . . . . 109 K C . 50864 1 388 . 1 . 1 109 109 LYS CB C 13 32.867 . . . . . . . . 109 K CB . 50864 1 389 . 1 . 1 109 109 LYS N N 15 127.781 . . . . . . . . 109 K N . 50864 1 stop_ save_