################################### # 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 50427 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name shiftlist _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' . . . 50427 1 2 '3D CBCA(CO)NH' . . . 50427 1 3 '3D HNCACB' . . . 50427 1 4 '3D HN(CA)NNH' . . . 50427 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 . . 50427 1 2 $software_2 . . 50427 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 11 11 PRO C C 13 176.904 0.000 . . . . . . . 257 P C . 50427 1 2 . 1 . 1 11 11 PRO CA C 13 63.318 0.000 . . . . . . . 257 P CA . 50427 1 3 . 1 . 1 11 11 PRO CB C 13 31.938 0.000 . . . . . . . 257 P CB . 50427 1 4 . 1 . 1 12 12 GLN H H 1 8.338 0.004 . . . . . . . 258 Q HN . 50427 1 5 . 1 . 1 12 12 GLN C C 13 175.705 0.004 . . . . . . . 258 Q C . 50427 1 6 . 1 . 1 12 12 GLN CA C 13 55.892 0.091 . . . . . . . 258 Q CA . 50427 1 7 . 1 . 1 12 12 GLN CB C 13 29.466 0.053 . . . . . . . 258 Q CB . 50427 1 8 . 1 . 1 12 12 GLN N N 15 120.166 0.008 . . . . . . . 258 Q N . 50427 1 9 . 1 . 1 13 13 ALA H H 1 8.205 0.005 . . . . . . . 259 A HN . 50427 1 10 . 1 . 1 13 13 ALA C C 13 178.052 0.008 . . . . . . . 259 A C . 50427 1 11 . 1 . 1 13 13 ALA CA C 13 52.833 0.047 . . . . . . . 259 A CA . 50427 1 12 . 1 . 1 13 13 ALA CB C 13 19.219 0.009 . . . . . . . 259 A CB . 50427 1 13 . 1 . 1 13 13 ALA N N 15 124.879 0.021 . . . . . . . 259 A N . 50427 1 14 . 1 . 1 14 14 GLY H H 1 8.285 0.006 . . . . . . . 260 G HN . 50427 1 15 . 1 . 1 14 14 GLY C C 13 173.880 0.012 . . . . . . . 260 G C . 50427 1 16 . 1 . 1 14 14 GLY CA C 13 45.270 0.061 . . . . . . . 260 G CA . 50427 1 17 . 1 . 1 14 14 GLY N N 15 107.992 0.034 . . . . . . . 260 G N . 50427 1 18 . 1 . 1 15 15 LEU H H 1 7.822 0.004 . . . . . . . 261 L HN . 50427 1 19 . 1 . 1 15 15 LEU C C 13 177.085 0.011 . . . . . . . 261 L C . 50427 1 20 . 1 . 1 15 15 LEU CA C 13 54.733 0.000 . . . . . . . 261 L CA . 50427 1 21 . 1 . 1 15 15 LEU CB C 13 43.051 0.036 . . . . . . . 261 L CB . 50427 1 22 . 1 . 1 15 15 LEU N N 15 120.980 0.025 . . . . . . . 261 L N . 50427 1 23 . 1 . 1 16 16 SER H H 1 8.710 0.011 . . . . . . . 262 S HN . 50427 1 24 . 1 . 1 16 16 SER C C 13 172.984 0.000 . . . . . . . 262 S C . 50427 1 25 . 1 . 1 16 16 SER CA C 13 56.561 0.000 . . . . . . . 262 S CA . 50427 1 26 . 1 . 1 16 16 SER CB C 13 63.334 0.000 . . . . . . . 262 S CB . 50427 1 27 . 1 . 1 16 16 SER N N 15 119.139 0.024 . . . . . . . 262 S N . 50427 1 28 . 1 . 1 17 17 PRO C C 13 178.039 0.000 . . . . . . . 263 P C . 50427 1 29 . 1 . 1 17 17 PRO CA C 13 62.663 0.000 . . . . . . . 263 P CA . 50427 1 30 . 1 . 1 17 17 PRO CB C 13 31.808 0.000 . . . . . . . 263 P CB . 50427 1 31 . 1 . 1 18 18 ALA H H 1 8.137 0.006 . . . . . . . 264 A HN . 50427 1 32 . 1 . 1 18 18 ALA C C 13 179.367 0.006 . . . . . . . 264 A C . 50427 1 33 . 1 . 1 18 18 ALA CA C 13 54.047 0.017 . . . . . . . 264 A CA . 50427 1 34 . 1 . 1 18 18 ALA CB C 13 18.686 0.017 . . . . . . . 264 A CB . 50427 1 35 . 1 . 1 18 18 ALA N N 15 120.639 0.024 . . . . . . . 264 A N . 50427 1 36 . 1 . 1 19 19 GLU H H 1 7.906 0.004 . . . . . . . 265 E HN . 50427 1 37 . 1 . 1 19 19 GLU C C 13 178.123 0.000 . . . . . . . 265 E C . 50427 1 38 . 1 . 1 19 19 GLU CA C 13 57.972 0.021 . . . . . . . 265 E CA . 50427 1 39 . 1 . 1 19 19 GLU CB C 13 30.391 0.013 . . . . . . . 265 E CB . 50427 1 40 . 1 . 1 19 19 GLU N N 15 119.174 0.017 . . . . . . . 265 E N . 50427 1 41 . 1 . 1 20 20 ILE H H 1 8.080 0.005 . . . . . . . 266 I HN . 50427 1 42 . 1 . 1 20 20 ILE C C 13 177.192 0.006 . . . . . . . 266 I C . 50427 1 43 . 1 . 1 20 20 ILE CA C 13 63.241 0.000 . . . . . . . 266 I CA . 50427 1 44 . 1 . 1 20 20 ILE CB C 13 38.191 0.003 . . . . . . . 266 I CB . 50427 1 45 . 1 . 1 20 20 ILE N N 15 121.297 0.033 . . . . . . . 266 I N . 50427 1 46 . 1 . 1 21 21 GLN H H 1 8.031 0.004 . . . . . . . 267 Q HN . 50427 1 47 . 1 . 1 21 21 GLN C C 13 177.035 0.003 . . . . . . . 267 Q C . 50427 1 48 . 1 . 1 21 21 GLN CA C 13 56.963 0.000 . . . . . . . 267 Q CA . 50427 1 49 . 1 . 1 21 21 GLN CB C 13 28.747 0.000 . . . . . . . 267 Q CB . 50427 1 50 . 1 . 1 21 21 GLN N N 15 120.593 0.037 . . . . . . . 267 Q N . 50427 1 51 . 1 . 1 22 22 GLN H H 1 7.887 0.006 . . . . . . . 268 Q HN . 50427 1 52 . 1 . 1 22 22 GLN C C 13 176.650 0.004 . . . . . . . 268 Q C . 50427 1 53 . 1 . 1 22 22 GLN CA C 13 56.960 0.000 . . . . . . . 268 Q CA . 50427 1 54 . 1 . 1 22 22 GLN CB C 13 28.683 0.011 . . . . . . . 268 Q CB . 50427 1 55 . 1 . 1 22 22 GLN N N 15 119.323 0.009 . . . . . . . 268 Q N . 50427 1 56 . 1 . 1 23 23 LEU H H 1 7.885 0.005 . . . . . . . 269 L HN . 50427 1 57 . 1 . 1 23 23 LEU C C 13 177.810 0.005 . . . . . . . 269 L C . 50427 1 58 . 1 . 1 23 23 LEU CA C 13 56.342 0.043 . . . . . . . 269 L CA . 50427 1 59 . 1 . 1 23 23 LEU CB C 13 42.058 0.015 . . . . . . . 269 L CB . 50427 1 60 . 1 . 1 23 23 LEU N N 15 121.398 0.026 . . . . . . . 269 L N . 50427 1 61 . 1 . 1 24 24 TRP H H 1 7.928 0.009 . . . . . . . 270 W HN . 50427 1 62 . 1 . 1 24 24 TRP C C 13 176.648 0.003 . . . . . . . 270 W C . 50427 1 63 . 1 . 1 24 24 TRP CA C 13 57.977 0.011 . . . . . . . 270 W CA . 50427 1 64 . 1 . 1 24 24 TRP CB C 13 29.106 0.007 . . . . . . . 270 W CB . 50427 1 65 . 1 . 1 24 24 TRP N N 15 119.896 0.015 . . . . . . . 270 W N . 50427 1 66 . 1 . 1 25 25 LYS H H 1 7.752 0.007 . . . . . . . 271 K HN . 50427 1 67 . 1 . 1 25 25 LYS C C 13 176.528 0.004 . . . . . . . 271 K C . 50427 1 68 . 1 . 1 25 25 LYS CA C 13 57.046 0.020 . . . . . . . 271 K CA . 50427 1 69 . 1 . 1 25 25 LYS CB C 13 32.984 0.025 . . . . . . . 271 K CB . 50427 1 70 . 1 . 1 25 25 LYS N N 15 121.516 0.010 . . . . . . . 271 K N . 50427 1 71 . 1 . 1 26 26 GLU H H 1 8.037 0.005 . . . . . . . 272 E HN . 50427 1 72 . 1 . 1 26 26 GLU C C 13 176.922 0.004 . . . . . . . 272 E C . 50427 1 73 . 1 . 1 26 26 GLU CA C 13 57.020 0.006 . . . . . . . 272 E CA . 50427 1 74 . 1 . 1 26 26 GLU CB C 13 29.984 0.013 . . . . . . . 272 E CB . 50427 1 75 . 1 . 1 26 26 GLU N N 15 120.553 0.026 . . . . . . . 272 E N . 50427 1 76 . 1 . 1 27 27 VAL H H 1 8.083 0.004 . . . . . . . 273 V HN . 50427 1 77 . 1 . 1 27 27 VAL C C 13 176.579 0.011 . . . . . . . 273 V C . 50427 1 78 . 1 . 1 27 27 VAL CA C 13 62.908 0.000 . . . . . . . 273 V CA . 50427 1 79 . 1 . 1 27 27 VAL CB C 13 32.442 0.005 . . . . . . . 273 V CB . 50427 1 80 . 1 . 1 27 27 VAL N N 15 120.287 0.020 . . . . . . . 273 V N . 50427 1 81 . 1 . 1 28 28 THR H H 1 8.027 0.008 . . . . . . . 274 T HN . 50427 1 82 . 1 . 1 28 28 THR C C 13 175.088 0.003 . . . . . . . 274 T C . 50427 1 83 . 1 . 1 28 28 THR CA C 13 62.236 0.053 . . . . . . . 274 T CA . 50427 1 84 . 1 . 1 28 28 THR CB C 13 69.886 0.089 . . . . . . . 274 T CB . 50427 1 85 . 1 . 1 28 28 THR N N 15 115.975 0.070 . . . . . . . 274 T N . 50427 1 86 . 1 . 1 29 29 GLY H H 1 8.171 0.008 . . . . . . . 275 G HN . 50427 1 87 . 1 . 1 29 29 GLY C C 13 173.989 0.003 . . . . . . . 275 G C . 50427 1 88 . 1 . 1 29 29 GLY CA C 13 45.347 0.009 . . . . . . . 275 G CA . 50427 1 89 . 1 . 1 29 29 GLY N N 15 110.800 0.048 . . . . . . . 275 G N . 50427 1 90 . 1 . 1 30 30 VAL H H 1 7.839 0.005 . . . . . . . 276 V HN . 50427 1 91 . 1 . 1 30 30 VAL C C 13 176.005 0.002 . . . . . . . 276 V C . 50427 1 92 . 1 . 1 30 30 VAL CA C 13 62.594 0.007 . . . . . . . 276 V CA . 50427 1 93 . 1 . 1 30 30 VAL CB C 13 32.470 0.020 . . . . . . . 276 V CB . 50427 1 94 . 1 . 1 30 30 VAL N N 15 119.116 0.030 . . . . . . . 276 V N . 50427 1 95 . 1 . 1 31 31 HIS H H 1 8.389 0.010 . . . . . . . 277 H HN . 50427 1 96 . 1 . 1 31 31 HIS CA C 13 55.633 0.000 . . . . . . . 277 H CA . 50427 1 97 . 1 . 1 31 31 HIS CB C 13 30.059 0.000 . . . . . . . 277 H CB . 50427 1 98 . 1 . 1 31 31 HIS N N 15 122.537 0.030 . . . . . . . 277 H N . 50427 1 99 . 1 . 1 32 32 SER H H 1 8.232 0.004 . . . . . . . 278 S HN . 50427 1 100 . 1 . 1 32 32 SER C C 13 174.533 0.000 . . . . . . . 278 S C . 50427 1 101 . 1 . 1 32 32 SER CA C 13 58.336 0.022 . . . . . . . 278 S CA . 50427 1 102 . 1 . 1 32 32 SER CB C 13 63.841 0.003 . . . . . . . 278 S CB . 50427 1 103 . 1 . 1 32 32 SER N N 15 117.207 0.029 . . . . . . . 278 S N . 50427 1 104 . 1 . 1 33 33 MET H H 1 8.445 0.004 . . . . . . . 279 M HN . 50427 1 105 . 1 . 1 33 33 MET C C 13 176.260 0.016 . . . . . . . 279 M C . 50427 1 106 . 1 . 1 33 33 MET CA C 13 55.665 0.029 . . . . . . . 279 M CA . 50427 1 107 . 1 . 1 33 33 MET CB C 13 32.640 0.037 . . . . . . . 279 M CB . 50427 1 108 . 1 . 1 33 33 MET N N 15 122.190 0.069 . . . . . . . 279 M N . 50427 1 109 . 1 . 1 34 34 GLU H H 1 8.293 0.005 . . . . . . . 280 E HN . 50427 1 110 . 1 . 1 34 34 GLU C C 13 176.152 0.001 . . . . . . . 280 E C . 50427 1 111 . 1 . 1 34 34 GLU CA C 13 56.734 0.037 . . . . . . . 280 E CA . 50427 1 112 . 1 . 1 34 34 GLU CB C 13 30.165 0.035 . . . . . . . 280 E CB . 50427 1 113 . 1 . 1 34 34 GLU N N 15 121.279 0.023 . . . . . . . 280 E N . 50427 1 114 . 1 . 1 35 35 ASP H H 1 8.248 0.005 . . . . . . . 281 D HN . 50427 1 115 . 1 . 1 35 35 ASP C C 13 176.144 0.009 . . . . . . . 281 D C . 50427 1 116 . 1 . 1 35 35 ASP CA C 13 54.276 0.044 . . . . . . . 281 D CA . 50427 1 117 . 1 . 1 35 35 ASP CB C 13 41.112 0.030 . . . . . . . 281 D CB . 50427 1 118 . 1 . 1 35 35 ASP N N 15 121.397 0.024 . . . . . . . 281 D N . 50427 1 119 . 1 . 1 36 36 ASN H H 1 8.331 0.005 . . . . . . . 282 N HN . 50427 1 120 . 1 . 1 36 36 ASN C C 13 175.864 0.025 . . . . . . . 282 N C . 50427 1 121 . 1 . 1 36 36 ASN CA C 13 53.554 0.075 . . . . . . . 282 N CA . 50427 1 122 . 1 . 1 36 36 ASN CB C 13 38.753 0.093 . . . . . . . 282 N CB . 50427 1 123 . 1 . 1 36 36 ASN N N 15 119.722 0.035 . . . . . . . 282 N N . 50427 1 124 . 1 . 1 37 37 GLY H H 1 8.383 0.004 . . . . . . . 283 G HN . 50427 1 125 . 1 . 1 37 37 GLY C C 13 174.162 0.005 . . . . . . . 283 G C . 50427 1 126 . 1 . 1 37 37 GLY CA C 13 45.571 0.004 . . . . . . . 283 G CA . 50427 1 127 . 1 . 1 37 37 GLY N N 15 108.563 0.045 . . . . . . . 283 G N . 50427 1 128 . 1 . 1 38 38 ILE H H 1 7.773 0.006 . . . . . . . 284 I HN . 50427 1 129 . 1 . 1 38 38 ILE C C 13 176.239 0.005 . . . . . . . 284 I C . 50427 1 130 . 1 . 1 38 38 ILE CA C 13 61.226 0.018 . . . . . . . 284 I CA . 50427 1 131 . 1 . 1 38 38 ILE CB C 13 38.315 0.058 . . . . . . . 284 I CB . 50427 1 132 . 1 . 1 38 38 ILE N N 15 120.209 0.034 . . . . . . . 284 I N . 50427 1 133 . 1 . 1 39 39 LYS H H 1 8.261 0.004 . . . . . . . 285 K HN . 50427 1 134 . 1 . 1 39 39 LYS CA C 13 55.936 0.060 . . . . . . . 285 K CA . 50427 1 135 . 1 . 1 39 39 LYS CB C 13 32.831 0.000 . . . . . . . 285 K CB . 50427 1 136 . 1 . 1 39 39 LYS N N 15 125.144 0.041 . . . . . . . 285 K N . 50427 1 137 . 1 . 1 40 40 HIS H H 1 8.464 0.005 . . . . . . . 286 H HN . 50427 1 138 . 1 . 1 40 40 HIS CA C 13 63.151 0.000 . . . . . . . 286 H CA . 50427 1 139 . 1 . 1 40 40 HIS N N 15 119.881 0.018 . . . . . . . 286 H N . 50427 1 140 . 1 . 1 41 41 GLY H H 1 8.377 0.005 . . . . . . . 287 G HN . 50427 1 141 . 1 . 1 41 41 GLY C C 13 174.030 0.000 . . . . . . . 287 G C . 50427 1 142 . 1 . 1 41 41 GLY CA C 13 45.345 0.076 . . . . . . . 287 G CA . 50427 1 143 . 1 . 1 41 41 GLY N N 15 110.294 0.046 . . . . . . . 287 G N . 50427 1 144 . 1 . 1 42 42 GLY H H 1 8.281 0.004 . . . . . . . 288 G HN . 50427 1 145 . 1 . 1 42 42 GLY C C 13 174.020 0.006 . . . . . . . 288 G C . 50427 1 146 . 1 . 1 42 42 GLY CA C 13 45.209 0.031 . . . . . . . 288 G CA . 50427 1 147 . 1 . 1 42 42 GLY N N 15 108.769 0.051 . . . . . . . 288 G N . 50427 1 148 . 1 . 1 43 43 LEU H H 1 8.049 0.005 . . . . . . . 289 L HN . 50427 1 149 . 1 . 1 43 43 LEU C C 13 176.855 0.016 . . . . . . . 289 L C . 50427 1 150 . 1 . 1 43 43 LEU CA C 13 55.150 0.032 . . . . . . . 289 L CA . 50427 1 151 . 1 . 1 43 43 LEU CB C 13 42.552 0.039 . . . . . . . 289 L CB . 50427 1 152 . 1 . 1 43 43 LEU N N 15 121.412 0.033 . . . . . . . 289 L N . 50427 1 153 . 1 . 1 44 44 ASP H H 1 8.323 0.004 . . . . . . . 290 D HN . 50427 1 154 . 1 . 1 44 44 ASP C C 13 176.158 0.002 . . . . . . . 290 D C . 50427 1 155 . 1 . 1 44 44 ASP CA C 13 54.015 0.031 . . . . . . . 290 D CA . 50427 1 156 . 1 . 1 44 44 ASP CB C 13 40.846 0.052 . . . . . . . 290 D CB . 50427 1 157 . 1 . 1 44 44 ASP N N 15 121.173 0.027 . . . . . . . 290 D N . 50427 1 158 . 1 . 1 45 45 LEU H H 1 8.219 0.004 . . . . . . . 291 L HN . 50427 1 159 . 1 . 1 45 45 LEU C C 13 177.874 0.000 . . . . . . . 291 L C . 50427 1 160 . 1 . 1 45 45 LEU CA C 13 55.302 0.025 . . . . . . . 291 L CA . 50427 1 161 . 1 . 1 45 45 LEU CB C 13 42.007 0.028 . . . . . . . 291 L CB . 50427 1 162 . 1 . 1 45 45 LEU N N 15 123.169 0.045 . . . . . . . 291 L N . 50427 1 163 . 1 . 1 46 46 THR H H 1 8.209 0.005 . . . . . . . 292 T HN . 50427 1 164 . 1 . 1 46 46 THR C C 13 175.030 0.005 . . . . . . . 292 T C . 50427 1 165 . 1 . 1 46 46 THR CA C 13 62.497 0.004 . . . . . . . 292 T CA . 50427 1 166 . 1 . 1 46 46 THR CB C 13 69.775 0.035 . . . . . . . 292 T CB . 50427 1 167 . 1 . 1 46 46 THR N N 15 113.792 0.035 . . . . . . . 292 T N . 50427 1 168 . 1 . 1 47 47 THR H H 1 7.953 0.005 . . . . . . . 293 T HN . 50427 1 169 . 1 . 1 47 47 THR C C 13 174.252 0.000 . . . . . . . 293 T C . 50427 1 170 . 1 . 1 47 47 THR CA C 13 62.093 0.029 . . . . . . . 293 T CA . 50427 1 171 . 1 . 1 47 47 THR CB C 13 69.740 0.014 . . . . . . . 293 T CB . 50427 1 172 . 1 . 1 47 47 THR N N 15 115.286 0.049 . . . . . . . 293 T N . 50427 1 173 . 1 . 1 50 50 SER H H 1 8.327 0.010 . . . . . . . 296 S HN . 50427 1 174 . 1 . 1 50 50 SER CB C 13 38.810 0.000 . . . . . . . 296 S CB . 50427 1 175 . 1 . 1 50 50 SER N N 15 120.723 0.027 . . . . . . . 296 S N . 50427 1 176 . 1 . 1 51 51 SER H H 1 8.355 0.004 . . . . . . . 297 S HN . 50427 1 177 . 1 . 1 51 51 SER N N 15 119.568 0.034 . . . . . . . 297 S N . 50427 1 178 . 1 . 1 52 52 SER H H 1 8.266 0.005 . . . . . . . 298 S HN . 50427 1 179 . 1 . 1 52 52 SER N N 15 116.294 0.027 . . . . . . . 298 S N . 50427 1 180 . 1 . 1 53 53 THR H H 1 8.157 0.009 . . . . . . . 299 T HN . 50427 1 181 . 1 . 1 53 53 THR N N 15 115.597 0.065 . . . . . . . 299 T N . 50427 1 182 . 1 . 1 64 64 PRO C C 13 176.764 0.000 . . . . . . . 310 P C . 50427 1 183 . 1 . 1 64 64 PRO CA C 13 62.872 0.000 . . . . . . . 310 P CA . 50427 1 184 . 1 . 1 64 64 PRO CB C 13 31.877 0.000 . . . . . . . 310 P CB . 50427 1 185 . 1 . 1 65 65 ILE H H 1 8.190 0.003 . . . . . . . 311 I HN . 50427 1 186 . 1 . 1 65 65 ILE C C 13 176.370 0.000 . . . . . . . 311 I C . 50427 1 187 . 1 . 1 65 65 ILE CA C 13 61.093 0.000 . . . . . . . 311 I CA . 50427 1 188 . 1 . 1 65 65 ILE CB C 13 38.652 0.019 . . . . . . . 311 I CB . 50427 1 189 . 1 . 1 65 65 ILE N N 15 121.150 0.035 . . . . . . . 311 I N . 50427 1 190 . 1 . 1 66 66 THR H H 1 8.088 0.005 . . . . . . . 312 T HN . 50427 1 191 . 1 . 1 66 66 THR C C 13 173.920 0.000 . . . . . . . 312 T C . 50427 1 192 . 1 . 1 66 66 THR CA C 13 61.383 0.000 . . . . . . . 312 T CA . 50427 1 193 . 1 . 1 66 66 THR CB C 13 69.910 0.000 . . . . . . . 312 T CB . 50427 1 194 . 1 . 1 66 66 THR N N 15 118.087 0.043 . . . . . . . 312 T N . 50427 1 195 . 1 . 1 68 68 HIS H H 1 8.389 0.003 . . . . . . . 314 H HN . 50427 1 196 . 1 . 1 68 68 HIS CA C 13 55.855 0.005 . . . . . . . 314 H CA . 50427 1 197 . 1 . 1 68 68 HIS CB C 13 29.521 0.004 . . . . . . . 314 H CB . 50427 1 198 . 1 . 1 68 68 HIS N N 15 123.684 0.004 . . . . . . . 314 H N . 50427 1 199 . 1 . 1 69 69 SER H H 1 8.238 0.005 . . . . . . . 315 S HN . 50427 1 200 . 1 . 1 69 69 SER CA C 13 58.226 0.081 . . . . . . . 315 S CA . 50427 1 201 . 1 . 1 69 69 SER CB C 13 63.785 0.037 . . . . . . . 315 S CB . 50427 1 202 . 1 . 1 69 69 SER N N 15 117.534 0.087 . . . . . . . 315 S N . 50427 1 203 . 1 . 1 70 70 ILE H H 1 8.164 0.008 . . . . . . . 316 I HN . 50427 1 204 . 1 . 1 70 70 ILE C C 13 176.265 0.004 . . . . . . . 316 I C . 50427 1 205 . 1 . 1 70 70 ILE CA C 13 61.274 0.037 . . . . . . . 316 I CA . 50427 1 206 . 1 . 1 70 70 ILE CB C 13 38.566 0.029 . . . . . . . 316 I CB . 50427 1 207 . 1 . 1 70 70 ILE N N 15 122.834 0.049 . . . . . . . 316 I N . 50427 1 208 . 1 . 1 71 71 VAL H H 1 8.127 0.004 . . . . . . . 317 V HN . 50427 1 209 . 1 . 1 71 71 VAL C C 13 175.869 0.000 . . . . . . . 317 V C . 50427 1 210 . 1 . 1 71 71 VAL CA C 13 62.347 0.000 . . . . . . . 317 V CA . 50427 1 211 . 1 . 1 71 71 VAL CB C 13 32.781 0.000 . . . . . . . 317 V CB . 50427 1 212 . 1 . 1 71 71 VAL N N 15 124.189 0.031 . . . . . . . 317 V N . 50427 1 213 . 1 . 1 72 72 ASN H H 1 8.469 0.003 . . . . . . . 318 N HN . 50427 1 214 . 1 . 1 72 72 ASN C C 13 175.685 0.017 . . . . . . . 318 N C . 50427 1 215 . 1 . 1 72 72 ASN CA C 13 53.432 0.000 . . . . . . . 318 N CA . 50427 1 216 . 1 . 1 72 72 ASN CB C 13 38.751 0.034 . . . . . . . 318 N CB . 50427 1 217 . 1 . 1 72 72 ASN N N 15 122.790 0.037 . . . . . . . 318 N N . 50427 1 218 . 1 . 1 73 73 GLY H H 1 8.322 0.016 . . . . . . . 319 G HN . 50427 1 219 . 1 . 1 73 73 GLY C C 13 174.120 0.023 . . . . . . . 319 G C . 50427 1 220 . 1 . 1 73 73 GLY CA C 13 45.535 0.002 . . . . . . . 319 G CA . 50427 1 221 . 1 . 1 73 73 GLY N N 15 109.175 0.044 . . . . . . . 319 G N . 50427 1 222 . 1 . 1 74 74 GLN H H 1 8.148 0.008 . . . . . . . 320 Q HN . 50427 1 223 . 1 . 1 74 74 GLN C C 13 176.075 0.000 . . . . . . . 320 Q C . 50427 1 224 . 1 . 1 74 74 GLN CA C 13 55.955 0.000 . . . . . . . 320 Q CA . 50427 1 225 . 1 . 1 74 74 GLN CB C 13 29.425 0.000 . . . . . . . 320 Q CB . 50427 1 226 . 1 . 1 74 74 GLN N N 15 119.670 0.034 . . . . . . . 320 Q N . 50427 1 227 . 1 . 1 75 75 SER H H 1 8.324 0.004 . . . . . . . 321 S HN . 50427 1 228 . 1 . 1 75 75 SER CA C 13 58.451 0.031 . . . . . . . 321 S CA . 50427 1 229 . 1 . 1 75 75 SER CB C 13 63.797 0.000 . . . . . . . 321 S CB . 50427 1 230 . 1 . 1 75 75 SER N N 15 116.890 0.055 . . . . . . . 321 S N . 50427 1 231 . 1 . 1 76 76 SER H H 1 8.317 0.005 . . . . . . . 322 S HN . 50427 1 232 . 1 . 1 76 76 SER C C 13 174.620 0.000 . . . . . . . 322 S C . 50427 1 233 . 1 . 1 76 76 SER CA C 13 58.467 0.016 . . . . . . . 322 S CA . 50427 1 234 . 1 . 1 76 76 SER CB C 13 63.812 0.016 . . . . . . . 322 S CB . 50427 1 235 . 1 . 1 76 76 SER N N 15 118.094 0.037 . . . . . . . 322 S N . 50427 1 236 . 1 . 1 77 77 VAL H H 1 8.007 0.010 . . . . . . . 323 V HN . 50427 1 237 . 1 . 1 77 77 VAL C C 13 176.362 0.008 . . . . . . . 323 V C . 50427 1 238 . 1 . 1 77 77 VAL CA C 13 62.587 0.146 . . . . . . . 323 V CA . 50427 1 239 . 1 . 1 77 77 VAL CB C 13 32.467 0.054 . . . . . . . 323 V CB . 50427 1 240 . 1 . 1 77 77 VAL N N 15 121.474 0.013 . . . . . . . 323 V N . 50427 1 241 . 1 . 1 78 78 LEU H H 1 8.139 0.006 . . . . . . . 324 L HN . 50427 1 242 . 1 . 1 78 78 LEU C C 13 177.520 0.021 . . . . . . . 324 L C . 50427 1 243 . 1 . 1 78 78 LEU CA C 13 55.432 0.001 . . . . . . . 324 L CA . 50427 1 244 . 1 . 1 78 78 LEU CB C 13 42.189 0.017 . . . . . . . 324 L CB . 50427 1 245 . 1 . 1 78 78 LEU N N 15 124.826 0.026 . . . . . . . 324 L N . 50427 1 246 . 1 . 1 79 79 SER H H 1 8.092 0.004 . . . . . . . 325 S HN . 50427 1 247 . 1 . 1 79 79 SER C C 13 174.199 0.000 . . . . . . . 325 S C . 50427 1 248 . 1 . 1 79 79 SER CA C 13 58.428 0.016 . . . . . . . 325 S CA . 50427 1 249 . 1 . 1 79 79 SER CB C 13 63.772 0.015 . . . . . . . 325 S CB . 50427 1 250 . 1 . 1 79 79 SER N N 15 116.207 0.013 . . . . . . . 325 S N . 50427 1 251 . 1 . 1 80 80 ALA H H 1 8.110 0.006 . . . . . . . 326 A HN . 50427 1 252 . 1 . 1 80 80 ALA C C 13 177.561 0.005 . . . . . . . 326 A C . 50427 1 253 . 1 . 1 80 80 ALA CA C 13 52.516 0.034 . . . . . . . 326 A CA . 50427 1 254 . 1 . 1 80 80 ALA CB C 13 19.146 0.000 . . . . . . . 326 A CB . 50427 1 255 . 1 . 1 80 80 ALA N N 15 125.657 0.024 . . . . . . . 326 A N . 50427 1 256 . 1 . 1 81 81 ARG H H 1 8.134 0.013 . . . . . . . 327 R HN . 50427 1 257 . 1 . 1 81 81 ARG C C 13 176.325 0.019 . . . . . . . 327 R C . 50427 1 258 . 1 . 1 81 81 ARG CA C 13 56.093 0.000 . . . . . . . 327 R CA . 50427 1 259 . 1 . 1 81 81 ARG CB C 13 30.691 0.000 . . . . . . . 327 R CB . 50427 1 260 . 1 . 1 81 81 ARG N N 15 120.190 0.028 . . . . . . . 327 R N . 50427 1 261 . 1 . 1 82 82 ARG H H 1 8.353 0.005 . . . . . . . 328 R HN . 50427 1 262 . 1 . 1 82 82 ARG C C 13 175.948 0.009 . . . . . . . 328 R C . 50427 1 263 . 1 . 1 82 82 ARG CA C 13 56.098 0.000 . . . . . . . 328 R CA . 50427 1 264 . 1 . 1 82 82 ARG CB C 13 30.707 0.066 . . . . . . . 328 R CB . 50427 1 265 . 1 . 1 82 82 ARG N N 15 122.843 0.027 . . . . . . . 328 R N . 50427 1 266 . 1 . 1 83 83 ASP H H 1 8.356 0.003 . . . . . . . 329 D HN . 50427 1 267 . 1 . 1 83 83 ASP C C 13 176.370 0.000 . . . . . . . 329 D C . 50427 1 268 . 1 . 1 83 83 ASP CB C 13 41.491 0.000 . . . . . . . 329 D CB . 50427 1 269 . 1 . 1 83 83 ASP N N 15 121.536 0.005 . . . . . . . 329 D N . 50427 1 270 . 1 . 1 84 84 SER H H 1 8.247 0.013 . . . . . . . 330 S HN . 50427 1 271 . 1 . 1 84 84 SER CA C 13 56.541 0.000 . . . . . . . 330 S CA . 50427 1 272 . 1 . 1 84 84 SER CB C 13 63.512 0.000 . . . . . . . 330 S CB . 50427 1 273 . 1 . 1 84 84 SER N N 15 116.356 0.085 . . . . . . . 330 S N . 50427 1 274 . 1 . 1 85 85 SER H H 1 8.218 0.007 . . . . . . . 331 S HN . 50427 1 275 . 1 . 1 85 85 SER N N 15 117.767 0.066 . . . . . . . 331 S N . 50427 1 276 . 1 . 1 86 86 SER H H 1 8.164 0.005 . . . . . . . 332 S HN . 50427 1 277 . 1 . 1 86 86 SER CA C 13 58.261 0.000 . . . . . . . 332 S CA . 50427 1 278 . 1 . 1 86 86 SER CB C 13 63.843 0.000 . . . . . . . 332 S CB . 50427 1 279 . 1 . 1 86 86 SER N N 15 117.270 0.023 . . . . . . . 332 S N . 50427 1 280 . 1 . 1 87 87 HIS H H 1 8.340 0.005 . . . . . . . 333 H HN . 50427 1 281 . 1 . 1 87 87 HIS N N 15 120.929 0.027 . . . . . . . 333 H N . 50427 1 282 . 1 . 1 88 88 GLU H H 1 8.294 0.006 . . . . . . . 334 E HN . 50427 1 283 . 1 . 1 88 88 GLU C C 13 176.357 0.014 . . . . . . . 334 E C . 50427 1 284 . 1 . 1 88 88 GLU CA C 13 56.595 0.000 . . . . . . . 334 E CA . 50427 1 285 . 1 . 1 88 88 GLU CB C 13 30.331 0.000 . . . . . . . 334 E CB . 50427 1 286 . 1 . 1 88 88 GLU N N 15 122.049 0.040 . . . . . . . 334 E N . 50427 1 287 . 1 . 1 89 89 GLU H H 1 8.503 0.005 . . . . . . . 335 E HN . 50427 1 288 . 1 . 1 89 89 GLU C C 13 176.797 0.020 . . . . . . . 335 E C . 50427 1 289 . 1 . 1 89 89 GLU CA C 13 56.530 0.060 . . . . . . . 335 E CA . 50427 1 290 . 1 . 1 89 89 GLU CB C 13 30.187 0.051 . . . . . . . 335 E CB . 50427 1 291 . 1 . 1 89 89 GLU N N 15 122.503 0.024 . . . . . . . 335 E N . 50427 1 292 . 1 . 1 90 90 THR H H 1 8.204 0.006 . . . . . . . 336 T HN . 50427 1 293 . 1 . 1 90 90 THR C C 13 175.304 0.000 . . . . . . . 336 T C . 50427 1 294 . 1 . 1 90 90 THR CA C 13 62.155 0.031 . . . . . . . 336 T CA . 50427 1 295 . 1 . 1 90 90 THR CB C 13 69.823 0.010 . . . . . . . 336 T CB . 50427 1 296 . 1 . 1 90 90 THR N N 15 115.012 0.045 . . . . . . . 336 T N . 50427 1 297 . 1 . 1 91 91 GLY H H 1 8.402 0.004 . . . . . . . 337 G HN . 50427 1 298 . 1 . 1 91 91 GLY C C 13 173.848 0.011 . . . . . . . 337 G C . 50427 1 299 . 1 . 1 91 91 GLY CA C 13 45.299 0.010 . . . . . . . 337 G CA . 50427 1 300 . 1 . 1 91 91 GLY N N 15 111.404 0.035 . . . . . . . 337 G N . 50427 1 301 . 1 . 1 92 92 ALA H H 1 8.039 0.007 . . . . . . . 338 A HN . 50427 1 302 . 1 . 1 92 92 ALA C C 13 177.755 0.011 . . . . . . . 338 A C . 50427 1 303 . 1 . 1 92 92 ALA CA C 13 52.364 0.021 . . . . . . . 338 A CA . 50427 1 304 . 1 . 1 92 92 ALA CB C 13 19.298 0.008 . . . . . . . 338 A CB . 50427 1 305 . 1 . 1 92 92 ALA N N 15 123.515 0.036 . . . . . . . 338 A N . 50427 1 306 . 1 . 1 93 93 SER H H 1 8.228 0.006 . . . . . . . 339 S HN . 50427 1 307 . 1 . 1 93 93 SER C C 13 174.103 0.000 . . . . . . . 339 S C . 50427 1 308 . 1 . 1 93 93 SER CA C 13 58.224 0.000 . . . . . . . 339 S CA . 50427 1 309 . 1 . 1 93 93 SER CB C 13 63.775 0.000 . . . . . . . 339 S CB . 50427 1 310 . 1 . 1 93 93 SER N N 15 114.991 0.027 . . . . . . . 339 S N . 50427 1 311 . 1 . 1 94 94 HIS H H 1 8.294 0.006 . . . . . . . 340 H HN . 50427 1 312 . 1 . 1 94 94 HIS CA C 13 55.528 0.000 . . . . . . . 340 H CA . 50427 1 313 . 1 . 1 94 94 HIS CB C 13 29.744 0.000 . . . . . . . 340 H CB . 50427 1 314 . 1 . 1 94 94 HIS N N 15 120.803 0.038 . . . . . . . 340 H N . 50427 1 315 . 1 . 1 95 95 THR H H 1 7.887 0.006 . . . . . . . 341 T HN . 50427 1 316 . 1 . 1 95 95 THR CA C 13 63.433 0.000 . . . . . . . 341 T CA . 50427 1 317 . 1 . 1 95 95 THR CB C 13 70.530 0.000 . . . . . . . 341 T CB . 50427 1 318 . 1 . 1 95 95 THR N N 15 120.191 0.042 . . . . . . . 341 T N . 50427 1 stop_ save_