################################### # 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_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_2 _Assigned_chem_shift_list.Entry_ID 50860 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'Tim9 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' . . . 50860 1 2 '3D HNCO' . . . 50860 1 3 '3D HN(CA)CO' . . . 50860 1 4 '3D HNCA' . . . 50860 1 5 '3D HN(CO)CA' . . . 50860 1 6 '3D HN(CO)CACB' . . . 50860 1 7 '3D HNCACB' . . . 50860 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 . . 50860 1 2 $software_2 . . 50860 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 3 3 ALA H H 1 8.395 . . . . . . . . 3 A HN . 50860 1 2 . 1 . 1 3 3 ALA C C 13 177.74 . . . . . . . . 3 A C . 50860 1 3 . 1 . 1 3 3 ALA CA C 13 52.237 . . . . . . . . 3 A CA . 50860 1 4 . 1 . 1 3 3 ALA CB C 13 18.349 . . . . . . . . 3 A CB . 50860 1 5 . 1 . 1 3 3 ALA N N 15 124.363 . . . . . . . . 3 A N . 50860 1 6 . 1 . 1 4 4 LEU H H 1 8.219 . . . . . . . . 4 L HN . 50860 1 7 . 1 . 1 4 4 LEU C C 13 177.380 . . . . . . . . 4 L C . 50860 1 8 . 1 . 1 4 4 LEU CA C 13 55.072 . . . . . . . . 4 L CA . 50860 1 9 . 1 . 1 4 4 LEU CB C 13 41.177 . . . . . . . . 4 L CB . 50860 1 10 . 1 . 1 4 4 LEU N N 15 120.542 . . . . . . . . 4 L N . 50860 1 11 . 1 . 1 5 5 ASN H H 1 8.331 . . . . . . . . 5 N HN . 50860 1 12 . 1 . 1 5 5 ASN C C 13 175.343 . . . . . . . . 5 N C . 50860 1 13 . 1 . 1 5 5 ASN CA C 13 52.912 . . . . . . . . 5 N CA . 50860 1 14 . 1 . 1 5 5 ASN CB C 13 38.327 . . . . . . . . 5 N CB . 50860 1 15 . 1 . 1 5 5 ASN N N 15 118.695 . . . . . . . . 5 N N . 50860 1 16 . 1 . 1 6 6 SER H H 1 8.211 . . . . . . . . 6 S HN . 50860 1 17 . 1 . 1 6 6 SER C C 13 175.051 . . . . . . . . 6 S C . 50860 1 18 . 1 . 1 6 6 SER CA C 13 58.553 . . . . . . . . 6 S CA . 50860 1 19 . 1 . 1 6 6 SER CB C 13 63.165 . . . . . . . . 6 S CB . 50860 1 20 . 1 . 1 6 6 SER N N 15 115.911 . . . . . . . . 6 S N . 50860 1 21 . 1 . 1 7 7 LYS H H 1 8.315 . . . . . . . . 7 K HN . 50860 1 22 . 1 . 1 7 7 LYS C C 13 177.263 . . . . . . . . 7 K C . 50860 1 23 . 1 . 1 7 7 LYS CA C 13 56.809 . . . . . . . . 7 K CA . 50860 1 24 . 1 . 1 7 7 LYS CB C 13 31.657 . . . . . . . . 7 K CB . 50860 1 25 . 1 . 1 7 7 LYS N N 15 122.751 . . . . . . . . 7 K N . 50860 1 26 . 1 . 1 8 8 GLU H H 1 8.319 . . . . . . . . 8 E HN . 50860 1 27 . 1 . 1 8 8 GLU C C 13 177.262 . . . . . . . . 8 E C . 50860 1 28 . 1 . 1 8 8 GLU CA C 13 56.973 . . . . . . . . 8 E CA . 50860 1 29 . 1 . 1 8 8 GLU CB C 13 29.018 . . . . . . . . 8 E CB . 50860 1 30 . 1 . 1 8 8 GLU N N 15 120.282 . . . . . . . . 8 E N . 50860 1 31 . 1 . 1 9 9 GLN H H 1 8.216 . . . . . . . . 9 Q HN . 50860 1 32 . 1 . 1 9 9 GLN C C 13 176.661 . . . . . . . . 9 Q C . 50860 1 33 . 1 . 1 9 9 GLN CA C 13 56.325 . . . . . . . . 9 Q CA . 50860 1 34 . 1 . 1 9 9 GLN CB C 13 28.442 . . . . . . . . 9 Q CB . 50860 1 35 . 1 . 1 9 9 GLN N N 15 120.082 . . . . . . . . 9 Q N . 50860 1 36 . 1 . 1 10 10 GLN H H 1 8.250 . . . . . . . . 10 Q HN . 50860 1 37 . 1 . 1 10 10 GLN C C 13 176.151 . . . . . . . . 10 Q C . 50860 1 38 . 1 . 1 10 10 GLN CA C 13 56.306 . . . . . . . . 10 Q CA . 50860 1 39 . 1 . 1 10 10 GLN CB C 13 28.482 . . . . . . . . 10 Q CB . 50860 1 40 . 1 . 1 10 10 GLN N N 15 120.424 . . . . . . . . 10 Q N . 50860 1 41 . 1 . 1 11 11 GLU H H 1 8.359 . . . . . . . . 11 E HN . 50860 1 42 . 1 . 1 11 11 GLU C C 13 176.956 . . . . . . . . 11 E C . 50860 1 43 . 1 . 1 11 11 GLU CA C 13 56.873 . . . . . . . . 11 E CA . 50860 1 44 . 1 . 1 11 11 GLU N N 15 122.700 . . . . . . . . 11 E N . 50860 1 45 . 1 . 1 12 12 PHE H H 1 8.118 . . . . . . . . 12 F HN . 50860 1 46 . 1 . 1 12 12 PHE C C 13 176.155 . . . . . . . . 12 F C . 50860 1 47 . 1 . 1 12 12 PHE CA C 13 58.158 . . . . . . . . 12 F CA . 50860 1 48 . 1 . 1 12 12 PHE CB C 13 38.463 . . . . . . . . 12 F CB . 50860 1 49 . 1 . 1 12 12 PHE N N 15 120.203 . . . . . . . . 12 F N . 50860 1 50 . 1 . 1 13 13 GLN H H 1 8.141 . . . . . . . . 13 Q HN . 50860 1 51 . 1 . 1 13 13 GLN C C 13 176.132 . . . . . . . . 13 Q C . 50860 1 52 . 1 . 1 13 13 GLN CA C 13 56.090 . . . . . . . . 13 Q CA . 50860 1 53 . 1 . 1 13 13 GLN CB C 13 28.230 . . . . . . . . 13 Q CB . 50860 1 54 . 1 . 1 13 13 GLN N N 15 120.169 . . . . . . . . 13 Q N . 50860 1 55 . 1 . 1 14 14 LYS H H 1 8.004 . . . . . . . . 14 K HN . 50860 1 56 . 1 . 1 14 14 LYS C C 13 177.084 . . . . . . . . 14 K C . 50860 1 57 . 1 . 1 14 14 LYS CA C 13 56.610 . . . . . . . . 14 K CA . 50860 1 58 . 1 . 1 14 14 LYS CB C 13 31.832 . . . . . . . . 14 K CB . 50860 1 59 . 1 . 1 14 14 LYS N N 15 121.053 . . . . . . . . 14 K N . 50860 1 60 . 1 . 1 15 15 VAL H H 1 7.951 . . . . . . . . 15 V HN . 50860 1 61 . 1 . 1 15 15 VAL C C 13 176.827 . . . . . . . . 15 V C . 50860 1 62 . 1 . 1 15 15 VAL CA C 13 62.815 . . . . . . . . 15 V CA . 50860 1 63 . 1 . 1 15 15 VAL CB C 13 31.510 . . . . . . . . 15 V CB . 50860 1 64 . 1 . 1 15 15 VAL N N 15 120.989 . . . . . . . . 15 V N . 50860 1 65 . 1 . 1 16 16 VAL H H 1 8.020 . . . . . . . . 16 V HN . 50860 1 66 . 1 . 1 16 16 VAL C C 13 176.690 . . . . . . . . 16 V C . 50860 1 67 . 1 . 1 16 16 VAL CA C 13 62.695 . . . . . . . . 16 V CA . 50860 1 68 . 1 . 1 16 16 VAL CB C 13 31.553 . . . . . . . . 16 V CB . 50860 1 69 . 1 . 1 16 16 VAL N N 15 122.806 . . . . . . . . 16 V N . 50860 1 70 . 1 . 1 17 17 GLU H H 1 8.276 . . . . . . . . 17 E HN . 50860 1 71 . 1 . 1 17 17 GLU C C 13 176.977 . . . . . . . . 17 E C . 50860 1 72 . 1 . 1 17 17 GLU CA C 13 56.675 . . . . . . . . 17 E CA . 50860 1 73 . 1 . 1 17 17 GLU CB C 13 29.396 . . . . . . . . 17 E CB . 50860 1 74 . 1 . 1 17 17 GLU N N 15 123.229 . . . . . . . . 17 E N . 50860 1 75 . 1 . 1 18 18 GLN H H 1 8.273 . . . . . . . . 18 Q HN . 50860 1 76 . 1 . 1 18 18 GLN C C 13 176.691 . . . . . . . . 18 Q C . 50860 1 77 . 1 . 1 18 18 GLN CA C 13 56.176 . . . . . . . . 18 Q CA . 50860 1 78 . 1 . 1 18 18 GLN CB C 13 28.350 . . . . . . . . 18 Q CB . 50860 1 79 . 1 . 1 18 18 GLN N N 15 119.559 . . . . . . . . 18 Q N . 50860 1 80 . 1 . 1 19 19 LYS H H 1 8.249 . . . . . . . . 19 K HN . 50860 1 81 . 1 . 1 19 19 LYS C C 13 176.835 . . . . . . . . 19 K C . 50860 1 82 . 1 . 1 19 19 LYS CA C 13 56.531 . . . . . . . . 19 K CA . 50860 1 83 . 1 . 1 19 19 LYS CB C 13 31.830 . . . . . . . . 19 K CB . 50860 1 84 . 1 . 1 19 19 LYS N N 15 121.305 . . . . . . . . 19 K N . 50860 1 85 . 1 . 1 20 20 GLN H H 1 8.339 . . . . . . . . 20 Q HN . 50860 1 86 . 1 . 1 20 20 GLN C C 13 176.785 . . . . . . . . 20 Q C . 50860 1 87 . 1 . 1 20 20 GLN CA C 13 56.631 . . . . . . . . 20 Q CA . 50860 1 88 . 1 . 1 20 20 GLN CB C 13 29.152 . . . . . . . . 20 Q CB . 50860 1 89 . 1 . 1 20 20 GLN N N 15 120.861 . . . . . . . . 20 Q N . 50860 1 90 . 1 . 1 22 22 LYS H H 1 8.192 . . . . . . . . 22 K HN . 50860 1 91 . 1 . 1 22 22 LYS C C 13 177.038 . . . . . . . . 22 K C . 50860 1 92 . 1 . 1 22 22 LYS CA C 13 56.941 . . . . . . . . 22 K CA . 50860 1 93 . 1 . 1 22 22 LYS CB C 13 31.836 . . . . . . . . 22 K CB . 50860 1 94 . 1 . 1 22 22 LYS N N 15 121.052 . . . . . . . . 22 K N . 50860 1 95 . 1 . 1 23 23 ASP H H 1 8.206 . . . . . . . . 23 D HN . 50860 1 96 . 1 . 1 23 23 ASP C C 13 176.790 . . . . . . . . 23 D C . 50860 1 97 . 1 . 1 23 23 ASP CA C 13 54.833 . . . . . . . . 23 D CA . 50860 1 98 . 1 . 1 23 23 ASP CB C 13 40.191 . . . . . . . . 23 D CB . 50860 1 99 . 1 . 1 23 23 ASP N N 15 119.948 . . . . . . . . 23 D N . 50860 1 100 . 1 . 1 24 24 PHE H H 1 8.034 . . . . . . . . 24 F HN . 50860 1 101 . 1 . 1 24 24 PHE C C 13 176.382 . . . . . . . . 24 F C . 50860 1 102 . 1 . 1 24 24 PHE CA C 13 58.714 . . . . . . . . 24 F CA . 50860 1 103 . 1 . 1 24 24 PHE CB C 13 38.449 . . . . . . . . 24 F CB . 50860 1 104 . 1 . 1 24 24 PHE N N 15 119.896 . . . . . . . . 24 F N . 50860 1 105 . 1 . 1 25 25 MET H H 1 8.136 . . . . . . . . 25 M HN . 50860 1 106 . 1 . 1 25 25 MET C C 13 176.879 . . . . . . . . 25 M C . 50860 1 107 . 1 . 1 25 25 MET CA C 13 56.056 . . . . . . . . 25 M CA . 50860 1 108 . 1 . 1 25 25 MET N N 15 119.061 . . . . . . . . 25 M N . 50860 1 109 . 1 . 1 26 26 ARG H H 1 7.916 . . . . . . . . 26 R HN . 50860 1 110 . 1 . 1 26 26 ARG C C 13 176.640 . . . . . . . . 26 R C . 50860 1 111 . 1 . 1 26 26 ARG CA C 13 56.597 . . . . . . . . 26 R CA . 50860 1 112 . 1 . 1 26 26 ARG CB C 13 29.416 . . . . . . . . 26 R CB . 50860 1 113 . 1 . 1 26 26 ARG N N 15 120.252 . . . . . . . . 26 R N . 50860 1 114 . 1 . 1 27 27 LEU H H 1 7.871 . . . . . . . . 27 L HN . 50860 1 115 . 1 . 1 27 27 LEU C C 13 177.514 . . . . . . . . 27 L C . 50860 1 116 . 1 . 1 27 27 LEU CA C 13 55.345 . . . . . . . . 27 L CA . 50860 1 117 . 1 . 1 27 27 LEU CB C 13 41.379 . . . . . . . . 27 L CB . 50860 1 118 . 1 . 1 27 27 LEU N N 15 120.893 . . . . . . . . 27 L N . 50860 1 119 . 1 . 1 28 28 TYR H H 1 8.011 . . . . . . . . 28 Y HN . 50860 1 120 . 1 . 1 28 28 TYR C C 13 176.134 . . . . . . . . 28 Y C . 50860 1 121 . 1 . 1 28 28 TYR CA C 13 57.623 . . . . . . . . 28 Y CA . 50860 1 122 . 1 . 1 28 28 TYR CB C 13 37.831 . . . . . . . . 28 Y CB . 50860 1 123 . 1 . 1 28 28 TYR N N 15 118.835 . . . . . . . . 28 Y N . 50860 1 124 . 1 . 1 29 29 SER H H 1 8.011 . . . . . . . . 29 S HN . 50860 1 125 . 1 . 1 29 29 SER CA C 13 58.300 . . . . . . . . 29 S CA . 50860 1 126 . 1 . 1 29 29 SER CB C 13 63.090 . . . . . . . . 29 S CB . 50860 1 127 . 1 . 1 29 29 SER N N 15 115.551 . . . . . . . . 29 S N . 50860 1 128 . 1 . 1 30 30 ASN H H 1 8.421 . . . . . . . . 30 N HN . 50860 1 129 . 1 . 1 30 30 ASN C C 13 176.516 . . . . . . . . 30 N C . 50860 1 130 . 1 . 1 30 30 ASN CA C 13 56.425 . . . . . . . . 30 N CA . 50860 1 131 . 1 . 1 30 30 ASN CB C 13 38.09 . . . . . . . . 30 N CB . 50860 1 132 . 1 . 1 30 30 ASN N N 15 122.479 . . . . . . . . 30 N N . 50860 1 133 . 1 . 1 31 31 LEU H H 1 8.007 . . . . . . . . 31 L HN . 50860 1 134 . 1 . 1 31 31 LEU C C 13 177.420 . . . . . . . . 31 L C . 50860 1 135 . 1 . 1 31 31 LEU CA C 13 55.384 . . . . . . . . 31 L CA . 50860 1 136 . 1 . 1 31 31 LEU CB C 13 41.233 . . . . . . . . 31 L CB . 50860 1 137 . 1 . 1 31 31 LEU N N 15 121.193 . . . . . . . . 31 L N . 50860 1 138 . 1 . 1 32 32 VAL H H 1 7.879 . . . . . . . . 32 V HN . 50860 1 139 . 1 . 1 32 32 VAL C C 13 176.296 . . . . . . . . 32 V C . 50860 1 140 . 1 . 1 32 32 VAL CA C 13 62.305 . . . . . . . . 32 V CA . 50860 1 141 . 1 . 1 32 32 VAL CB C 13 31.671 . . . . . . . . 32 V CB . 50860 1 142 . 1 . 1 32 32 VAL N N 15 119.351 . . . . . . . . 32 V N . 50860 1 143 . 1 . 1 33 33 GLU H H 1 8.249 . . . . . . . . 33 E HN . 50860 1 144 . 1 . 1 33 33 GLU C C 13 176.516 . . . . . . . . 33 E C . 50860 1 145 . 1 . 1 33 33 GLU CA C 13 56.451 . . . . . . . . 33 E CA . 50860 1 146 . 1 . 1 33 33 GLU CB C 13 29.365 . . . . . . . . 33 E CB . 50860 1 147 . 1 . 1 33 33 GLU N N 15 122.934 . . . . . . . . 33 E N . 50860 1 148 . 1 . 1 34 34 ARG H H 1 8.145 . . . . . . . . 34 R HN . 50860 1 149 . 1 . 1 34 34 ARG C C 13 175.965 . . . . . . . . 34 R C . 50860 1 150 . 1 . 1 34 34 ARG CA C 13 55.896 . . . . . . . . 34 R CA . 50860 1 151 . 1 . 1 34 34 ARG CB C 13 29.831 . . . . . . . . 34 R CB . 50860 1 152 . 1 . 1 34 34 ARG N N 15 120.827 . . . . . . . . 34 R N . 50860 1 153 . 1 . 1 35 35 CYS H H 1 8.218 . . . . . . . . 35 C HN . 50860 1 154 . 1 . 1 35 35 CYS C C 13 174.472 . . . . . . . . 35 C C . 50860 1 155 . 1 . 1 35 35 CYS CA C 13 58.251 . . . . . . . . 35 C CA . 50860 1 156 . 1 . 1 35 35 CYS CB C 13 27.346 . . . . . . . . 35 C CB . 50860 1 157 . 1 . 1 35 35 CYS N N 15 119.287 . . . . . . . . 35 C N . 50860 1 158 . 1 . 1 36 36 PHE H H 1 8.297 . . . . . . . . 36 F HN . 50860 1 159 . 1 . 1 36 36 PHE C C 13 175.901 . . . . . . . . 36 F C . 50860 1 160 . 1 . 1 36 36 PHE CA C 13 57.705 . . . . . . . . 36 F CA . 50860 1 161 . 1 . 1 36 36 PHE CB C 13 38.683 . . . . . . . . 36 F CB . 50860 1 162 . 1 . 1 36 36 PHE N N 15 122.110 . . . . . . . . 36 F N . 50860 1 163 . 1 . 1 37 37 THR H H 1 7.984 . . . . . . . . 37 T HN . 50860 1 164 . 1 . 1 37 37 THR C C 13 174.111 . . . . . . . . 37 T C . 50860 1 165 . 1 . 1 37 37 THR CA C 13 61.673 . . . . . . . . 37 T CA . 50860 1 166 . 1 . 1 37 37 THR CB C 13 69.279 . . . . . . . . 37 T CB . 50860 1 167 . 1 . 1 37 37 THR N N 15 114.273 . . . . . . . . 37 T N . 50860 1 168 . 1 . 1 38 38 ASP H H 1 8.201 . . . . . . . . 38 D HN . 50860 1 169 . 1 . 1 38 38 ASP C C 13 176.057 . . . . . . . . 38 D C . 50860 1 170 . 1 . 1 38 38 ASP CA C 13 54.231 . . . . . . . . 38 D CA . 50860 1 171 . 1 . 1 38 38 ASP CB C 13 40.593 . . . . . . . . 38 D CB . 50860 1 172 . 1 . 1 38 38 ASP N N 15 121.968 . . . . . . . . 38 D N . 50860 1 173 . 1 . 1 39 39 CYS H H 1 8.173 . . . . . . . . 39 C HN . 50860 1 174 . 1 . 1 39 39 CYS C C 13 174.653 . . . . . . . . 39 C C . 50860 1 175 . 1 . 1 39 39 CYS CA C 13 58.234 . . . . . . . . 39 C CA . 50860 1 176 . 1 . 1 39 39 CYS CB C 13 27.431 . . . . . . . . 39 C CB . 50860 1 177 . 1 . 1 39 39 CYS N N 15 118.693 . . . . . . . . 39 C N . 50860 1 178 . 1 . 1 40 40 VAL H H 1 8.106 . . . . . . . . 40 V HN . 50860 1 179 . 1 . 1 40 40 VAL C C 13 175.888 . . . . . . . . 40 V C . 50860 1 180 . 1 . 1 40 40 VAL CA C 13 62.344 . . . . . . . . 40 V CA . 50860 1 181 . 1 . 1 40 40 VAL CB C 13 31.599 . . . . . . . . 40 V CB . 50860 1 182 . 1 . 1 40 40 VAL N N 15 121.509 . . . . . . . . 40 V N . 50860 1 183 . 1 . 1 41 41 ASN H H 1 8.295 . . . . . . . . 41 N HN . 50860 1 184 . 1 . 1 41 41 ASN C C 13 174.597 . . . . . . . . 41 N C . 50860 1 185 . 1 . 1 41 41 ASN CA C 13 52.963 . . . . . . . . 41 N CA . 50860 1 186 . 1 . 1 41 41 ASN CB C 13 38.644 . . . . . . . . 41 N CB . 50860 1 187 . 1 . 1 41 41 ASN N N 15 121.083 . . . . . . . . 41 N N . 50860 1 188 . 1 . 1 42 42 ASP H H 1 8.089 . . . . . . . . 42 D HN . 50860 1 189 . 1 . 1 42 42 ASP C C 13 176.226 . . . . . . . . 42 D C . 50860 1 190 . 1 . 1 42 42 ASP CA C 13 54.059 . . . . . . . . 42 D CA . 50860 1 191 . 1 . 1 42 42 ASP CB C 13 40.554 . . . . . . . . 42 D CB . 50860 1 192 . 1 . 1 42 42 ASP N N 15 120.254 . . . . . . . . 42 D N . 50860 1 193 . 1 . 1 43 43 PHE H H 1 8.199 . . . . . . . . 43 F HN . 50860 1 194 . 1 . 1 43 43 PHE C C 13 176.392 . . . . . . . . 43 F C . 50860 1 195 . 1 . 1 43 43 PHE CA C 13 57.832 . . . . . . . . 43 F CA . 50860 1 196 . 1 . 1 43 43 PHE CB C 13 38.298 . . . . . . . . 43 F CB . 50860 1 197 . 1 . 1 43 43 PHE N N 15 120.213 . . . . . . . . 43 F N . 50860 1 198 . 1 . 1 44 44 THR H H 1 8.110 . . . . . . . . 44 T HN . 50860 1 199 . 1 . 1 44 44 THR C C 13 175.126 . . . . . . . . 44 T C . 50860 1 200 . 1 . 1 44 44 THR CA C 13 62.333 . . . . . . . . 44 T CA . 50860 1 201 . 1 . 1 44 44 THR CB C 13 69.149 . . . . . . . . 44 T CB . 50860 1 202 . 1 . 1 44 44 THR N N 15 114.404 . . . . . . . . 44 T N . 50860 1 203 . 1 . 1 45 45 THR H H 1 8.031 . . . . . . . . 45 T HN . 50860 1 204 . 1 . 1 45 45 THR C C 13 175.005 . . . . . . . . 45 T C . 50860 1 205 . 1 . 1 45 45 THR CA C 13 62.112 . . . . . . . . 45 T CA . 50860 1 206 . 1 . 1 45 45 THR CB C 13 69.044 . . . . . . . . 45 T CB . 50860 1 207 . 1 . 1 45 45 THR N N 15 115.105 . . . . . . . . 45 T N . 50860 1 208 . 1 . 1 47 47 LYS H H 1 8.183 . . . . . . . . 47 K HN . 50860 1 209 . 1 . 1 47 47 LYS C C 13 176.550 . . . . . . . . 47 K C . 50860 1 210 . 1 . 1 47 47 LYS CA C 13 55.996 . . . . . . . . 47 K CA . 50860 1 211 . 1 . 1 47 47 LYS CB C 13 31.734 . . . . . . . . 47 K CB . 50860 1 212 . 1 . 1 47 47 LYS N N 15 122.415 . . . . . . . . 47 K N . 50860 1 213 . 1 . 1 48 48 LEU H H 1 8.085 . . . . . . . . 48 L HN . 50860 1 214 . 1 . 1 48 48 LEU C C 13 177.579 . . . . . . . . 48 L C . 50860 1 215 . 1 . 1 48 48 LEU CA C 13 54.863 . . . . . . . . 48 L CA . 50860 1 216 . 1 . 1 48 48 LEU CB C 13 41.324 . . . . . . . . 48 L CB . 50860 1 217 . 1 . 1 48 48 LEU N N 15 121.889 . . . . . . . . 48 L N . 50860 1 218 . 1 . 1 49 49 THR H H 1 8.055 . . . . . . . . 49 T HN . 50860 1 219 . 1 . 1 49 49 THR C C 13 174.352 . . . . . . . . 49 T C . 50860 1 220 . 1 . 1 49 49 THR CA C 13 61.423 . . . . . . . . 49 T CA . 50860 1 221 . 1 . 1 49 49 THR CB C 13 69.381 . . . . . . . . 49 T CB . 50860 1 222 . 1 . 1 49 49 THR N N 15 113.672 . . . . . . . . 49 T N . 50860 1 223 . 1 . 1 52 52 GLU H H 1 8.304 . . . . . . . . 52 E HN . 50860 1 224 . 1 . 1 52 52 GLU C C 13 176.796 . . . . . . . . 52 E C . 50860 1 225 . 1 . 1 52 52 GLU CA C 13 56.697 . . . . . . . . 52 E CA . 50860 1 226 . 1 . 1 52 52 GLU CB C 13 28.951 . . . . . . . . 52 E CB . 50860 1 227 . 1 . 1 52 52 GLU N N 15 120.842 . . . . . . . . 52 E N . 50860 1 228 . 1 . 1 53 53 GLN H H 1 8.315 . . . . . . . . 53 Q HN . 50860 1 229 . 1 . 1 53 53 GLN C C 13 176.343 . . . . . . . . 53 Q C . 50860 1 230 . 1 . 1 53 53 GLN CA C 13 55.906 . . . . . . . . 53 Q CA . 50860 1 231 . 1 . 1 53 53 GLN CB C 13 28.860 . . . . . . . . 53 Q CB . 50860 1 232 . 1 . 1 53 53 GLN N N 15 120.449 . . . . . . . . 53 Q N . 50860 1 233 . 1 . 1 54 54 THR H H 1 8.118 . . . . . . . . 54 T HN . 50860 1 234 . 1 . 1 54 54 THR C C 13 174.566 . . . . . . . . 54 T C . 50860 1 235 . 1 . 1 54 54 THR CA C 13 62.186 . . . . . . . . 54 T CA . 50860 1 236 . 1 . 1 54 54 THR CB C 13 69.294 . . . . . . . . 54 T CB . 50860 1 237 . 1 . 1 54 54 THR N N 15 114.657 . . . . . . . . 54 T N . 50860 1 238 . 1 . 1 59 59 CYS H H 1 7.983 . . . . . . . . 59 C HN . 50860 1 239 . 1 . 1 59 59 CYS C C 13 174.953 . . . . . . . . 59 C C . 50860 1 240 . 1 . 1 59 59 CYS CA C 13 62.084 . . . . . . . . 59 C CA . 50860 1 241 . 1 . 1 59 59 CYS CB C 13 31.763 . . . . . . . . 59 C CB . 50860 1 242 . 1 . 1 59 59 CYS N N 15 119.922 . . . . . . . . 59 C N . 50860 1 243 . 1 . 1 60 60 SER H H 1 8.157 . . . . . . . . 60 S HN . 50860 1 244 . 1 . 1 60 60 SER CA C 13 58.492 . . . . . . . . 60 S CA . 50860 1 245 . 1 . 1 60 60 SER CB C 13 63.145 . . . . . . . . 60 S CB . 50860 1 246 . 1 . 1 60 60 SER N N 15 117.521 . . . . . . . . 60 S N . 50860 1 247 . 1 . 1 61 61 GLU H H 1 8.403 . . . . . . . . 61 E HN . 50860 1 248 . 1 . 1 61 61 GLU C C 13 176.672 . . . . . . . . 61 E C . 50860 1 249 . 1 . 1 61 61 GLU CA C 13 56.906 . . . . . . . . 61 E CA . 50860 1 250 . 1 . 1 61 61 GLU CB C 13 29.136 . . . . . . . . 61 E CB . 50860 1 251 . 1 . 1 61 61 GLU N N 15 122.726 . . . . . . . . 61 E N . 50860 1 252 . 1 . 1 62 62 LYS H H 1 8.072 . . . . . . . . 62 K HN . 50860 1 253 . 1 . 1 62 62 LYS C C 13 176.475 . . . . . . . . 62 K C . 50860 1 254 . 1 . 1 62 62 LYS CA C 13 56.577 . . . . . . . . 62 K CA . 50860 1 255 . 1 . 1 62 62 LYS CB C 13 31.831 . . . . . . . . 62 K CB . 50860 1 256 . 1 . 1 62 62 LYS N N 15 120.327 . . . . . . . . 62 K N . 50860 1 257 . 1 . 1 63 63 PHE H H 1 7.954 . . . . . . . . 63 F HN . 50860 1 258 . 1 . 1 63 63 PHE C C 13 175.644 . . . . . . . . 63 F C . 50860 1 259 . 1 . 1 63 63 PHE CA C 13 57.231 . . . . . . . . 63 F CA . 50860 1 260 . 1 . 1 63 63 PHE CB C 13 38.517 . . . . . . . . 63 F CB . 50860 1 261 . 1 . 1 63 63 PHE N N 15 119.308 . . . . . . . . 63 F N . 50860 1 262 . 1 . 1 64 64 LEU H H 1 7.954 . . . . . . . . 64 L HN . 50860 1 263 . 1 . 1 64 64 LEU C C 13 177.035 . . . . . . . . 64 L C . 50860 1 264 . 1 . 1 64 64 LEU CA C 13 54.848 . . . . . . . . 64 L CA . 50860 1 265 . 1 . 1 64 64 LEU CB C 13 41.432 . . . . . . . . 64 L CB . 50860 1 266 . 1 . 1 64 64 LEU N N 15 122.725 . . . . . . . . 64 L N . 50860 1 267 . 1 . 1 65 65 LYS H H 1 8.144 . . . . . . . . 65 K HN . 50860 1 268 . 1 . 1 65 65 LYS C C 13 176.561 . . . . . . . . 65 K C . 50860 1 269 . 1 . 1 65 65 LYS CA C 13 55.932 . . . . . . . . 65 K CA . 50860 1 270 . 1 . 1 65 65 LYS CB C 13 31.888 . . . . . . . . 65 K CB . 50860 1 271 . 1 . 1 65 65 LYS N N 15 121.281 . . . . . . . . 65 K N . 50860 1 272 . 1 . 1 68 68 GLU H H 1 8.273 . . . . . . . . 68 E HN . 50860 1 273 . 1 . 1 68 68 GLU C C 13 176.254 . . . . . . . . 68 E C . 50860 1 274 . 1 . 1 68 68 GLU CA C 13 56.390 . . . . . . . . 68 E CA . 50860 1 275 . 1 . 1 68 68 GLU CB C 13 29.444 . . . . . . . . 68 E CB . 50860 1 276 . 1 . 1 68 68 GLU N N 15 121.375 . . . . . . . . 68 E N . 50860 1 277 . 1 . 1 69 69 ARG H H 1 8.213 . . . . . . . . 69 R HN . 50860 1 278 . 1 . 1 69 69 ARG C C 13 176.341 . . . . . . . . 69 R C . 50860 1 279 . 1 . 1 69 69 ARG CA C 13 55.725 . . . . . . . . 69 R CA . 50860 1 280 . 1 . 1 69 69 ARG CB C 13 29.643 . . . . . . . . 69 R CB . 50860 1 281 . 1 . 1 69 69 ARG N N 15 121.249 . . . . . . . . 69 R N . 50860 1 282 . 1 . 1 70 70 VAL H H 1 8.024 . . . . . . . . 70 V HN . 50860 1 283 . 1 . 1 70 70 VAL C C 13 176.727 . . . . . . . . 70 V C . 50860 1 284 . 1 . 1 70 70 VAL CA C 13 62.192 . . . . . . . . 70 V CA . 50860 1 285 . 1 . 1 70 70 VAL CB C 13 31.742 . . . . . . . . 70 V CB . 50860 1 286 . 1 . 1 70 70 VAL N N 15 120.531 . . . . . . . . 70 V N . 50860 1 287 . 1 . 1 71 71 GLY H H 1 8.408 . . . . . . . . 71 G HN . 50860 1 288 . 1 . 1 71 71 GLY C C 13 174.174 . . . . . . . . 71 G C . 50860 1 289 . 1 . 1 71 71 GLY CA C 13 44.908 . . . . . . . . 71 G CA . 50860 1 290 . 1 . 1 71 71 GLY N N 15 111.738 . . . . . . . . 71 G N . 50860 1 291 . 1 . 1 72 72 GLN H H 1 8.137 . . . . . . . . 72 Q HN . 50860 1 292 . 1 . 1 72 72 GLN C C 13 176.095 . . . . . . . . 72 Q C . 50860 1 293 . 1 . 1 72 72 GLN CA C 13 55.713 . . . . . . . . 72 Q CA . 50860 1 294 . 1 . 1 72 72 GLN CB C 13 28.671 . . . . . . . . 72 Q CB . 50860 1 295 . 1 . 1 72 72 GLN N N 15 119.864 . . . . . . . . 72 Q N . 50860 1 296 . 1 . 1 73 73 ARG H H 1 8.275 . . . . . . . . 73 R HN . 50860 1 297 . 1 . 1 73 73 ARG C C 13 176.086 . . . . . . . . 73 R C . 50860 1 298 . 1 . 1 73 73 ARG CA C 13 55.932 . . . . . . . . 73 R CA . 50860 1 299 . 1 . 1 73 73 ARG CB C 13 29.644 . . . . . . . . 73 R CB . 50860 1 300 . 1 . 1 73 73 ARG N N 15 121.358 . . . . . . . . 73 R N . 50860 1 301 . 1 . 1 74 74 PHE H H 1 8.197 . . . . . . . . 74 F HN . 50860 1 302 . 1 . 1 74 74 PHE C C 13 175.719 . . . . . . . . 74 F C . 50860 1 303 . 1 . 1 74 74 PHE CA C 13 57.438 . . . . . . . . 74 F CA . 50860 1 304 . 1 . 1 74 74 PHE CB C 13 38.599 . . . . . . . . 74 F CB . 50860 1 305 . 1 . 1 74 74 PHE N N 15 120.732 . . . . . . . . 74 F N . 50860 1 306 . 1 . 1 75 75 GLN H H 1 8.213 . . . . . . . . 75 Q HN . 50860 1 307 . 1 . 1 75 75 GLN C C 13 175.773 . . . . . . . . 75 Q C . 50860 1 308 . 1 . 1 75 75 GLN CA C 13 55.662 . . . . . . . . 75 Q CA . 50860 1 309 . 1 . 1 75 75 GLN CB C 13 28.739 . . . . . . . . 75 Q CB . 50860 1 310 . 1 . 1 75 75 GLN N N 15 121.294 . . . . . . . . 75 Q N . 50860 1 311 . 1 . 1 76 76 GLU H H 1 8.358 . . . . . . . . 76 E HN . 50860 1 312 . 1 . 1 76 76 GLU C C 13 176.727 . . . . . . . . 76 E C . 50860 1 313 . 1 . 1 76 76 GLU CA C 13 56.511 . . . . . . . . 76 E CA . 50860 1 314 . 1 . 1 76 76 GLU CB C 13 29.168 . . . . . . . . 76 E CB . 50860 1 315 . 1 . 1 76 76 GLU N N 15 121.840 . . . . . . . . 76 E N . 50860 1 316 . 1 . 1 77 77 GLN H H 1 8.379 . . . . . . . . 77 Q HN . 50860 1 317 . 1 . 1 77 77 GLN C C 13 175.899 . . . . . . . . 77 Q C . 50860 1 318 . 1 . 1 77 77 GLN CA C 13 55.877 . . . . . . . . 77 Q CA . 50860 1 319 . 1 . 1 77 77 GLN CB C 13 28.511 . . . . . . . . 77 Q CB . 50860 1 320 . 1 . 1 77 77 GLN N N 15 120.721 . . . . . . . . 77 Q N . 50860 1 321 . 1 . 1 78 78 ASN H H 1 8.373 . . . . . . . . 78 N HN . 50860 1 322 . 1 . 1 78 78 ASN C C 13 175.220 . . . . . . . . 78 N C . 50860 1 323 . 1 . 1 78 78 ASN CA C 13 53.087 . . . . . . . . 78 N CA . 50860 1 324 . 1 . 1 78 78 ASN CB C 13 38.280 . . . . . . . . 78 N CB . 50860 1 325 . 1 . 1 78 78 ASN N N 15 119.308 . . . . . . . . 78 N N . 50860 1 326 . 1 . 1 79 79 ALA H H 1 8.211 . . . . . . . . 79 A HN . 50860 1 327 . 1 . 1 79 79 ALA C C 13 177.678 . . . . . . . . 79 A C . 50860 1 328 . 1 . 1 79 79 ALA CA C 13 52.691 . . . . . . . . 79 A CA . 50860 1 329 . 1 . 1 79 79 ALA CB C 13 18.330 . . . . . . . . 79 A CB . 50860 1 330 . 1 . 1 79 79 ALA N N 15 124.427 . . . . . . . . 79 A N . 50860 1 331 . 1 . 1 80 80 ALA H H 1 8.124 . . . . . . . . 80 A HN . 50860 1 332 . 1 . 1 80 80 ALA C C 13 177.926 . . . . . . . . 80 A C . 50860 1 333 . 1 . 1 80 80 ALA CA C 13 52.269 . . . . . . . . 80 A CA . 50860 1 334 . 1 . 1 80 80 ALA CB C 13 18.088 . . . . . . . . 80 A CB . 50860 1 335 . 1 . 1 80 80 ALA N N 15 121.992 . . . . . . . . 80 A N . 50860 1 336 . 1 . 1 81 81 LEU H H 1 7.952 . . . . . . . . 81 L HN . 50860 1 337 . 1 . 1 81 81 LEU C C 13 178.137 . . . . . . . . 81 L C . 50860 1 338 . 1 . 1 81 81 LEU CA C 13 54.993 . . . . . . . . 81 L CA . 50860 1 339 . 1 . 1 81 81 LEU CB C 13 41.264 . . . . . . . . 81 L CB . 50860 1 340 . 1 . 1 81 81 LEU N N 15 120.149 . . . . . . . . 81 L N . 50860 1 341 . 1 . 1 82 82 GLY H H 1 8.260 . . . . . . . . 82 G HN . 50860 1 342 . 1 . 1 82 82 GLY C C 13 174.296 . . . . . . . . 82 G C . 50860 1 343 . 1 . 1 82 82 GLY CA C 13 45.107 . . . . . . . . 82 G CA . 50860 1 344 . 1 . 1 82 82 GLY N N 15 108.753 . . . . . . . . 82 G N . 50860 1 345 . 1 . 1 83 83 GLN H H 1 8.175 . . . . . . . . 83 Q HN . 50860 1 346 . 1 . 1 83 83 GLN C C 13 176.522 . . . . . . . . 83 Q C . 50860 1 347 . 1 . 1 83 83 GLN CA C 13 55.478 . . . . . . . . 83 Q CA . 50860 1 348 . 1 . 1 83 83 GLN CB C 13 28.706 . . . . . . . . 83 Q CB . 50860 1 349 . 1 . 1 83 83 GLN N N 15 119.393 . . . . . . . . 83 Q N . 50860 1 350 . 1 . 1 84 84 GLY H H 1 8.411 . . . . . . . . 84 G HN . 50860 1 351 . 1 . 1 84 84 GLY C C 13 174.146 . . . . . . . . 84 G C . 50860 1 352 . 1 . 1 84 84 GLY CA C 13 45.017 . . . . . . . . 84 G CA . 50860 1 353 . 1 . 1 84 84 GLY N N 15 109.469 . . . . . . . . 84 G N . 50860 1 354 . 1 . 1 85 85 LEU H H 1 8.097 . . . . . . . . 85 L HN . 50860 1 355 . 1 . 1 85 85 LEU C C 13 177.969 . . . . . . . . 85 L C . 50860 1 356 . 1 . 1 85 85 LEU CA C 13 54.945 . . . . . . . . 85 L CA . 50860 1 357 . 1 . 1 85 85 LEU CB C 13 41.395 . . . . . . . . 85 L CB . 50860 1 358 . 1 . 1 85 85 LEU N N 15 121.082 . . . . . . . . 85 L N . 50860 1 359 . 1 . 1 86 86 GLY H H 1 8.425 . . . . . . . . 86 G HN . 50860 1 360 . 1 . 1 86 86 GLY C C 13 173.236 . . . . . . . . 86 G C . 50860 1 361 . 1 . 1 86 86 GLY CA C 13 45.094 . . . . . . . . 86 G CA . 50860 1 362 . 1 . 1 86 86 GLY N N 15 109.506 . . . . . . . . 86 G N . 50860 1 363 . 1 . 1 87 87 ARG H H 1 7.695 . . . . . . . . 87 R HN . 50860 1 364 . 1 . 1 87 87 ARG C C 13 180.929 . . . . . . . . 87 R C . 50860 1 365 . 1 . 1 87 87 ARG CA C 13 56.761 . . . . . . . . 87 R CA . 50860 1 366 . 1 . 1 87 87 ARG CB C 13 30.537 . . . . . . . . 87 R CB . 50860 1 367 . 1 . 1 87 87 ARG N N 15 125.096 . . . . . . . . 87 R N . 50860 1 stop_ save_