################################### # 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 53509 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'CITED2 CTAD Assigned Chemical Shifts' _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 2 '3D HNCO' . . . 53509 1 3 '3D HNCACB' . . . 53509 1 4 '3D HN(CO)CACB' . . . 53509 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 5 $software_5 . . 53509 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 HIS C C 13 174.873 0.00 . 1 . . . . . 213 HIS CO . 53509 1 2 . 1 . 1 3 3 HIS CA C 13 56.097 0.00 . 1 . . . . . 213 HIS CA . 53509 1 3 . 1 . 1 3 3 HIS CB C 13 29.934 0.01 . 1 . . . . . 213 HIS CB . 53509 1 4 . 1 . 1 4 4 MET H H 1 8.335 0.00 . 1 . . . . . 214 MET H . 53509 1 5 . 1 . 1 4 4 MET C C 13 175.975 0.00 . 1 . . . . . 214 MET CO . 53509 1 6 . 1 . 1 4 4 MET CA C 13 55.608 0.06 . 1 . . . . . 214 MET CA . 53509 1 7 . 1 . 1 4 4 MET CB C 13 32.794 0.06 . 1 . . . . . 214 MET CB . 53509 1 8 . 1 . 1 4 4 MET N N 15 121.586 0.02 . 1 . . . . . 214 MET N . 53509 1 9 . 1 . 1 5 5 SER H H 1 8.270 0.00 . 1 . . . . . 215 SER H . 53509 1 10 . 1 . 1 5 5 SER C C 13 174.042 0.00 . 1 . . . . . 215 SER CO . 53509 1 11 . 1 . 1 5 5 SER CA C 13 58.521 0.03 . 1 . . . . . 215 SER CA . 53509 1 12 . 1 . 1 5 5 SER CB C 13 63.758 0.04 . 1 . . . . . 215 SER CB . 53509 1 13 . 1 . 1 5 5 SER N N 15 116.511 0.01 . 1 . . . . . 215 SER N . 53509 1 14 . 1 . 1 6 6 ASN H H 1 8.398 0.00 . 1 . . . . . 216 ASN H . 53509 1 15 . 1 . 1 6 6 ASN C C 13 174.790 0.00 . 1 . . . . . 216 ASN CO . 53509 1 16 . 1 . 1 6 6 ASN CA C 13 53.411 0.04 . 1 . . . . . 216 ASN CA . 53509 1 17 . 1 . 1 6 6 ASN CB C 13 38.724 0.04 . 1 . . . . . 216 ASN CB . 53509 1 18 . 1 . 1 6 6 ASN N N 15 120.123 0.03 . 1 . . . . . 216 ASN N . 53509 1 19 . 1 . 1 7 7 VAL H H 1 7.909 0.00 . 1 . . . . . 217 VAL H . 53509 1 20 . 1 . 1 7 7 VAL C C 13 175.789 0.00 . 1 . . . . . 217 VAL CO . 53509 1 21 . 1 . 1 7 7 VAL CA C 13 62.486 0.08 . 1 . . . . . 217 VAL CA . 53509 1 22 . 1 . 1 7 7 VAL CB C 13 32.689 0.02 . 1 . . . . . 217 VAL CB . 53509 1 23 . 1 . 1 7 7 VAL N N 15 119.502 0.02 . 1 . . . . . 217 VAL N . 53509 1 24 . 1 . 1 8 8 ILE H H 1 8.050 0.00 . 1 . . . . . 218 ILE H . 53509 1 25 . 1 . 1 8 8 ILE C C 13 175.617 0.00 . 1 . . . . . 218 ILE CO . 53509 1 26 . 1 . 1 8 8 ILE CA C 13 60.986 0.04 . 1 . . . . . 218 ILE CA . 53509 1 27 . 1 . 1 8 8 ILE CB C 13 38.775 0.01 . 1 . . . . . 218 ILE CB . 53509 1 28 . 1 . 1 8 8 ILE N N 15 123.376 0.01 . 1 . . . . . 218 ILE N . 53509 1 29 . 1 . 1 9 9 ASP H H 1 8.247 0.00 . 1 . . . . . 219 ASP H . 53509 1 30 . 1 . 1 9 9 ASP C C 13 176.319 0.00 . 1 . . . . . 219 ASP CO . 53509 1 31 . 1 . 1 9 9 ASP CA C 13 54.398 0.03 . 1 . . . . . 219 ASP CA . 53509 1 32 . 1 . 1 9 9 ASP CB C 13 41.139 0.02 . 1 . . . . . 219 ASP CB . 53509 1 33 . 1 . 1 9 9 ASP N N 15 124.244 0.00 . 1 . . . . . 219 ASP N . 53509 1 34 . 1 . 1 10 10 THR H H 1 7.935 0.00 . 1 . . . . . 220 THR H . 53509 1 35 . 1 . 1 10 10 THR C C 13 174.223 0.00 . 1 . . . . . 220 THR CO . 53509 1 36 . 1 . 1 10 10 THR CA C 13 62.060 0.05 . 1 . . . . . 220 THR CA . 53509 1 37 . 1 . 1 10 10 THR CB C 13 69.486 0.02 . 1 . . . . . 220 THR CB . 53509 1 38 . 1 . 1 10 10 THR N N 15 113.591 0.01 . 1 . . . . . 220 THR N . 53509 1 39 . 1 . 1 11 11 ASP H H 1 8.233 0.00 . 1 . . . . . 221 ASP H . 53509 1 40 . 1 . 1 11 11 ASP C C 13 175.702 0.00 . 1 . . . . . 221 ASP CO . 53509 1 41 . 1 . 1 11 11 ASP CA C 13 54.744 0.06 . 1 . . . . . 221 ASP CA . 53509 1 42 . 1 . 1 11 11 ASP CB C 13 40.866 0.03 . 1 . . . . . 221 ASP CB . 53509 1 43 . 1 . 1 11 11 ASP N N 15 122.070 0.01 . 1 . . . . . 221 ASP N . 53509 1 44 . 1 . 1 12 12 PHE H H 1 7.892 0.00 . 1 . . . . . 222 PHE H . 53509 1 45 . 1 . 1 12 12 PHE C C 13 174.967 0.00 . 1 . . . . . 222 PHE CO . 53509 1 46 . 1 . 1 12 12 PHE CA C 13 57.759 0.07 . 1 . . . . . 222 PHE CA . 53509 1 47 . 1 . 1 12 12 PHE CB C 13 39.532 0.13 . 1 . . . . . 222 PHE CB . 53509 1 48 . 1 . 1 12 12 PHE N N 15 119.771 0.01 . 1 . . . . . 222 PHE N . 53509 1 49 . 1 . 1 13 13 ILE H H 1 7.817 0.00 . 1 . . . . . 223 ILE H . 53509 1 50 . 1 . 1 13 13 ILE C C 13 174.739 0.00 . 1 . . . . . 223 ILE CO . 53509 1 51 . 1 . 1 13 13 ILE CA C 13 60.739 0.06 . 1 . . . . . 223 ILE CA . 53509 1 52 . 1 . 1 13 13 ILE CB C 13 39.079 0.07 . 1 . . . . . 223 ILE CB . 53509 1 53 . 1 . 1 13 13 ILE N N 15 123.082 0.02 . 1 . . . . . 223 ILE N . 53509 1 54 . 1 . 1 14 14 ASP H H 1 8.037 0.00 . 1 . . . . . 224 ASP H . 53509 1 55 . 1 . 1 14 14 ASP C C 13 176.322 0.00 . 1 . . . . . 224 ASP CO . 53509 1 56 . 1 . 1 14 14 ASP CA C 13 53.975 0.10 . 1 . . . . . 224 ASP CA . 53509 1 57 . 1 . 1 14 14 ASP CB C 13 41.507 0.01 . 1 . . . . . 224 ASP CB . 53509 1 58 . 1 . 1 14 14 ASP N N 15 124.859 0.02 . 1 . . . . . 224 ASP N . 53509 1 59 . 1 . 1 15 15 GLU H H 1 8.501 0.00 . 1 . . . . . 225 GLU H . 53509 1 60 . 1 . 1 15 15 GLU C C 13 177.314 0.00 . 1 . . . . . 225 GLU CO . 53509 1 61 . 1 . 1 15 15 GLU CA C 13 58.562 0.03 . 1 . . . . . 225 GLU CA . 53509 1 62 . 1 . 1 15 15 GLU CB C 13 29.953 0.00 . 1 . . . . . 225 GLU CB . 53509 1 63 . 1 . 1 15 15 GLU N N 15 122.495 0.01 . 1 . . . . . 225 GLU N . 53509 1 64 . 1 . 1 16 16 GLU H H 1 8.353 0.00 . 1 . . . . . 226 GLU H . 53509 1 65 . 1 . 1 16 16 GLU C C 13 178.332 0.00 . 1 . . . . . 226 GLU CO . 53509 1 66 . 1 . 1 16 16 GLU CA C 13 58.433 0.05 . 1 . . . . . 226 GLU CA . 53509 1 67 . 1 . 1 16 16 GLU CB C 13 29.592 0.04 . 1 . . . . . 226 GLU CB . 53509 1 68 . 1 . 1 16 16 GLU N N 15 119.968 0.03 . 1 . . . . . 226 GLU N . 53509 1 69 . 1 . 1 17 17 VAL H H 1 7.799 0.00 . 1 . . . . . 227 VAL H . 53509 1 70 . 1 . 1 17 17 VAL C C 13 177.643 0.00 . 1 . . . . . 227 VAL CO . 53509 1 71 . 1 . 1 17 17 VAL CA C 13 64.547 0.04 . 1 . . . . . 227 VAL CA . 53509 1 72 . 1 . 1 17 17 VAL CB C 13 32.053 0.06 . 1 . . . . . 227 VAL CB . 53509 1 73 . 1 . 1 17 17 VAL N N 15 121.188 0.01 . 1 . . . . . 227 VAL N . 53509 1 74 . 1 . 1 18 18 LEU H H 1 7.972 0.00 . 1 . . . . . 228 LEU H . 53509 1 75 . 1 . 1 18 18 LEU C C 13 178.166 0.00 . 1 . . . . . 228 LEU CO . 53509 1 76 . 1 . 1 18 18 LEU CA C 13 56.925 0.01 . 1 . . . . . 228 LEU CA . 53509 1 77 . 1 . 1 18 18 LEU CB C 13 41.717 0.04 . 1 . . . . . 228 LEU CB . 53509 1 78 . 1 . 1 18 18 LEU N N 15 122.433 0.02 . 1 . . . . . 228 LEU N . 53509 1 79 . 1 . 1 19 19 MET H H 1 8.170 0.00 . 1 . . . . . 229 MET H . 53509 1 80 . 1 . 1 19 19 MET C C 13 177.363 0.00 . 1 . . . . . 229 MET CO . 53509 1 81 . 1 . 1 19 19 MET CA C 13 57.036 0.02 . 1 . . . . . 229 MET CA . 53509 1 82 . 1 . 1 19 19 MET CB C 13 32.191 0.04 . 1 . . . . . 229 MET CB . 53509 1 83 . 1 . 1 19 19 MET N N 15 118.324 0.02 . 1 . . . . . 229 MET N . 53509 1 84 . 1 . 1 20 20 SER H H 1 7.870 0.00 . 1 . . . . . 230 SER H . 53509 1 85 . 1 . 1 20 20 SER C C 13 175.476 0.00 . 1 . . . . . 230 SER CO . 53509 1 86 . 1 . 1 20 20 SER CA C 13 60.304 0.06 . 1 . . . . . 230 SER CA . 53509 1 87 . 1 . 1 20 20 SER CB C 13 63.252 0.04 . 1 . . . . . 230 SER CB . 53509 1 88 . 1 . 1 20 20 SER N N 15 115.041 0.02 . 1 . . . . . 230 SER N . 53509 1 89 . 1 . 1 21 21 LEU H H 1 7.900 0.00 . 1 . . . . . 231 LEU H . 53509 1 90 . 1 . 1 21 21 LEU C C 13 178.012 0.00 . 1 . . . . . 231 LEU CO . 53509 1 91 . 1 . 1 21 21 LEU CA C 13 56.678 0.03 . 1 . . . . . 231 LEU CA . 53509 1 92 . 1 . 1 21 21 LEU CB C 13 42.283 0.05 . 1 . . . . . 231 LEU CB . 53509 1 93 . 1 . 1 21 21 LEU N N 15 123.417 0.02 . 1 . . . . . 231 LEU N . 53509 1 94 . 1 . 1 22 22 VAL H H 1 7.971 0.00 . 1 . . . . . 232 VAL H . 53509 1 95 . 1 . 1 22 22 VAL C C 13 177.418 0.00 . 1 . . . . . 232 VAL CO . 53509 1 96 . 1 . 1 22 22 VAL CA C 13 64.755 0.01 . 1 . . . . . 232 VAL CA . 53509 1 97 . 1 . 1 22 22 VAL CB C 13 32.072 0.17 . 1 . . . . . 232 VAL CB . 53509 1 98 . 1 . 1 22 22 VAL N N 15 120.045 0.02 . 1 . . . . . 232 VAL N . 53509 1 99 . 1 . 1 23 23 ILE H H 1 7.931 0.00 . 1 . . . . . 233 ILE H . 53509 1 100 . 1 . 1 23 23 ILE C C 13 177.439 0.00 . 1 . . . . . 233 ILE CO . 53509 1 101 . 1 . 1 23 23 ILE CA C 13 62.784 0.00 . 1 . . . . . 233 ILE CA . 53509 1 102 . 1 . 1 23 23 ILE CB C 13 38.236 0.00 . 1 . . . . . 233 ILE CB . 53509 1 103 . 1 . 1 23 23 ILE N N 15 122.265 0.04 . 1 . . . . . 233 ILE N . 53509 1 104 . 1 . 1 24 24 GLU H H 1 8.138 0.00 . 1 . . . . . 234 GLU H . 53509 1 105 . 1 . 1 24 24 GLU C C 13 177.356 0.00 . 1 . . . . . 234 GLU CO . 53509 1 106 . 1 . 1 24 24 GLU CA C 13 57.925 0.09 . 1 . . . . . 234 GLU CA . 53509 1 107 . 1 . 1 24 24 GLU CB C 13 30.045 0.04 . 1 . . . . . 234 GLU CB . 53509 1 108 . 1 . 1 24 24 GLU N N 15 122.223 0.03 . 1 . . . . . 234 GLU N . 53509 1 109 . 1 . 1 25 25 MET H H 1 8.281 0.00 . 1 . . . . . 235 MET H . 53509 1 110 . 1 . 1 25 25 MET C C 13 176.949 0.00 . 1 . . . . . 235 MET CO . 53509 1 111 . 1 . 1 25 25 MET CA C 13 56.296 0.07 . 1 . . . . . 235 MET CA . 53509 1 112 . 1 . 1 25 25 MET CB C 13 33.355 0.04 . 1 . . . . . 235 MET CB . 53509 1 113 . 1 . 1 25 25 MET N N 15 118.295 0.04 . 1 . . . . . 235 MET N . 53509 1 114 . 1 . 1 26 26 GLY H H 1 8.091 0.00 . 1 . . . . . 236 GLY H . 53509 1 115 . 1 . 1 26 26 GLY C C 13 174.463 0.00 . 1 . . . . . 236 GLY CO . 53509 1 116 . 1 . 1 26 26 GLY CA C 13 45.435 0.03 . 1 . . . . . 236 GLY CA . 53509 1 117 . 1 . 1 26 26 GLY N N 15 108.762 0.01 . 1 . . . . . 236 GLY N . 53509 1 118 . 1 . 1 27 27 LEU H H 1 8.123 0.00 . 1 . . . . . 237 LEU H . 53509 1 119 . 1 . 1 27 27 LEU C C 13 177.448 0.00 . 1 . . . . . 237 LEU CO . 53509 1 120 . 1 . 1 27 27 LEU CA C 13 56.155 0.04 . 1 . . . . . 237 LEU CA . 53509 1 121 . 1 . 1 27 27 LEU CB C 13 42.152 0.04 . 1 . . . . . 237 LEU CB . 53509 1 122 . 1 . 1 27 27 LEU N N 15 121.125 0.02 . 1 . . . . . 237 LEU N . 53509 1 123 . 1 . 1 28 28 ASP H H 1 8.367 0.00 . 1 . . . . . 238 ASP H . 53509 1 124 . 1 . 1 28 28 ASP C C 13 176.777 0.00 . 1 . . . . . 238 ASP CO . 53509 1 125 . 1 . 1 28 28 ASP CA C 13 55.397 0.15 . 1 . . . . . 238 ASP CA . 53509 1 126 . 1 . 1 28 28 ASP CB C 13 40.486 0.03 . 1 . . . . . 238 ASP CB . 53509 1 127 . 1 . 1 28 28 ASP N N 15 118.383 0.02 . 1 . . . . . 238 ASP N . 53509 1 128 . 1 . 1 29 29 ARG H H 1 7.816 0.00 . 1 . . . . . 239 ARG H . 53509 1 129 . 1 . 1 29 29 ARG C C 13 176.917 0.00 . 1 . . . . . 239 ARG CO . 53509 1 130 . 1 . 1 29 29 ARG CA C 13 56.631 0.08 . 1 . . . . . 239 ARG CA . 53509 1 131 . 1 . 1 29 29 ARG CB C 13 30.544 0.02 . 1 . . . . . 239 ARG CB . 53509 1 132 . 1 . 1 29 29 ARG N N 15 119.282 0.02 . 1 . . . . . 239 ARG N . 53509 1 133 . 1 . 1 30 30 ILE H H 1 7.780 0.00 . 1 . . . . . 240 ILE H . 53509 1 134 . 1 . 1 30 30 ILE C C 13 176.657 0.00 . 1 . . . . . 240 ILE CO . 53509 1 135 . 1 . 1 30 30 ILE CA C 13 62.263 0.03 . 1 . . . . . 240 ILE CA . 53509 1 136 . 1 . 1 30 30 ILE CB C 13 37.943 0.06 . 1 . . . . . 240 ILE CB . 53509 1 137 . 1 . 1 30 30 ILE N N 15 119.996 0.02 . 1 . . . . . 240 ILE N . 53509 1 138 . 1 . 1 31 31 LYS H H 1 8.018 0.00 . 1 . . . . . 241 LYS H . 53509 1 139 . 1 . 1 31 31 LYS CA C 13 57.081 0.00 . 1 . . . . . 241 LYS CA . 53509 1 140 . 1 . 1 31 31 LYS CB C 13 32.670 0.00 . 1 . . . . . 241 LYS CB . 53509 1 141 . 1 . 1 31 31 LYS N N 15 122.141 0.03 . 1 . . . . . 241 LYS N . 53509 1 142 . 1 . 1 32 32 GLU C C 13 175.929 0.00 . 1 . . . . . 242 GLU CO . 53509 1 143 . 1 . 1 32 32 GLU CA C 13 56.236 0.00 . 1 . . . . . 242 GLU CA . 53509 1 144 . 1 . 1 32 32 GLU CB C 13 30.252 0.00 . 1 . . . . . 242 GLU CB . 53509 1 145 . 1 . 1 33 33 LEU H H 1 7.878 0.00 . 1 . . . . . 243 LEU H . 53509 1 146 . 1 . 1 33 33 LEU CA C 13 53.261 0.00 . 1 . . . . . 243 LEU CA . 53509 1 147 . 1 . 1 33 33 LEU CB C 13 41.680 0.00 . 1 . . . . . 243 LEU CB . 53509 1 148 . 1 . 1 33 33 LEU N N 15 123.031 0.01 . 1 . . . . . 243 LEU N . 53509 1 149 . 1 . 1 34 34 PRO C C 13 177.218 0.00 . 1 . . . . . 244 PRO CO . 53509 1 150 . 1 . 1 34 34 PRO CA C 13 63.621 0.11 . 1 . . . . . 244 PRO CA . 53509 1 151 . 1 . 1 34 34 PRO CB C 13 31.823 0.04 . 1 . . . . . 244 PRO CB . 53509 1 152 . 1 . 1 35 35 GLU H H 1 8.510 0.00 . 1 . . . . . 245 GLU H . 53509 1 153 . 1 . 1 35 35 GLU C C 13 176.897 0.00 . 1 . . . . . 245 GLU CO . 53509 1 154 . 1 . 1 35 35 GLU CA C 13 57.426 0.08 . 1 . . . . . 245 GLU CA . 53509 1 155 . 1 . 1 35 35 GLU CB C 13 29.451 0.03 . 1 . . . . . 245 GLU CB . 53509 1 156 . 1 . 1 35 35 GLU N N 15 119.151 0.02 . 1 . . . . . 245 GLU N . 53509 1 157 . 1 . 1 36 36 LEU H H 1 7.930 0.00 . 1 . . . . . 246 LEU H . 53509 1 158 . 1 . 1 36 36 LEU C C 13 176.899 0.00 . 1 . . . . . 246 LEU CO . 53509 1 159 . 1 . 1 36 36 LEU CA C 13 55.658 0.05 . 1 . . . . . 246 LEU CA . 53509 1 160 . 1 . 1 36 36 LEU CB C 13 42.169 0.01 . 1 . . . . . 246 LEU CB . 53509 1 161 . 1 . 1 36 36 LEU N N 15 121.004 0.01 . 1 . . . . . 246 LEU N . 53509 1 162 . 1 . 1 37 37 TRP H H 1 7.813 0.00 . 1 . . . . . 247 TRP H . 53509 1 163 . 1 . 1 37 37 TRP C C 13 176.066 0.00 . 1 . . . . . 247 TRP CO . 53509 1 164 . 1 . 1 37 37 TRP CA C 13 57.008 0.09 . 1 . . . . . 247 TRP CA . 53509 1 165 . 1 . 1 37 37 TRP CB C 13 29.247 0.02 . 1 . . . . . 247 TRP CB . 53509 1 166 . 1 . 1 37 37 TRP N N 15 119.993 0.03 . 1 . . . . . 247 TRP N . 53509 1 167 . 1 . 1 38 38 LEU H H 1 7.809 0.00 . 1 . . . . . 248 LEU H . 53509 1 168 . 1 . 1 38 38 LEU C C 13 177.569 0.00 . 1 . . . . . 248 LEU CO . 53509 1 169 . 1 . 1 38 38 LEU CA C 13 55.493 0.08 . 1 . . . . . 248 LEU CA . 53509 1 170 . 1 . 1 38 38 LEU CB C 13 42.240 0.00 . 1 . . . . . 248 LEU CB . 53509 1 171 . 1 . 1 38 38 LEU N N 15 122.800 0.01 . 1 . . . . . 248 LEU N . 53509 1 172 . 1 . 1 39 39 GLY H H 1 7.815 0.00 . 1 . . . . . 249 GLY H . 53509 1 173 . 1 . 1 39 39 GLY C C 13 174.050 0.00 . 1 . . . . . 249 GLY CO . 53509 1 174 . 1 . 1 39 39 GLY CA C 13 45.282 0.02 . 1 . . . . . 249 GLY CA . 53509 1 175 . 1 . 1 39 39 GLY N N 15 108.675 0.01 . 1 . . . . . 249 GLY N . 53509 1 176 . 1 . 1 40 40 GLN H H 1 8.088 0.00 . 1 . . . . . 250 GLN H . 53509 1 177 . 1 . 1 40 40 GLN C C 13 175.835 0.00 . 1 . . . . . 250 GLN CO . 53509 1 178 . 1 . 1 40 40 GLN CA C 13 56.193 0.02 . 1 . . . . . 250 GLN CA . 53509 1 179 . 1 . 1 40 40 GLN CB C 13 29.364 0.02 . 1 . . . . . 250 GLN CB . 53509 1 180 . 1 . 1 40 40 GLN N N 15 119.486 0.00 . 1 . . . . . 250 GLN N . 53509 1 181 . 1 . 1 41 41 ASN H H 1 8.439 0.00 . 1 . . . . . 251 ASN H . 53509 1 182 . 1 . 1 41 41 ASN C C 13 175.368 0.00 . 1 . . . . . 251 ASN CO . 53509 1 183 . 1 . 1 41 41 ASN CA C 13 53.698 0.05 . 1 . . . . . 251 ASN CA . 53509 1 184 . 1 . 1 41 41 ASN CB C 13 38.954 0.01 . 1 . . . . . 251 ASN CB . 53509 1 185 . 1 . 1 41 41 ASN N N 15 118.831 0.01 . 1 . . . . . 251 ASN N . 53509 1 186 . 1 . 1 42 42 GLU H H 1 8.351 0.00 . 1 . . . . . 252 GLU H . 53509 1 187 . 1 . 1 42 42 GLU C C 13 176.298 0.00 . 1 . . . . . 252 GLU CO . 53509 1 188 . 1 . 1 42 42 GLU CA C 13 57.684 0.10 . 1 . . . . . 252 GLU CA . 53509 1 189 . 1 . 1 42 42 GLU CB C 13 29.776 0.04 . 1 . . . . . 252 GLU CB . 53509 1 190 . 1 . 1 42 42 GLU N N 15 120.700 0.01 . 1 . . . . . 252 GLU N . 53509 1 191 . 1 . 1 43 43 PHE H H 1 8.018 0.00 . 1 . . . . . 253 PHE H . 53509 1 192 . 1 . 1 43 43 PHE C C 13 175.946 0.00 . 1 . . . . . 253 PHE CO . 53509 1 193 . 1 . 1 43 43 PHE CA C 13 58.244 0.03 . 1 . . . . . 253 PHE CA . 53509 1 194 . 1 . 1 43 43 PHE CB C 13 39.399 0.03 . 1 . . . . . 253 PHE CB . 53509 1 195 . 1 . 1 43 43 PHE N N 15 119.496 0.01 . 1 . . . . . 253 PHE N . 53509 1 196 . 1 . 1 44 44 ASP H H 1 8.175 0.00 . 1 . . . . . 254 ASP H . 53509 1 197 . 1 . 1 44 44 ASP C C 13 176.190 0.00 . 1 . . . . . 254 ASP CO . 53509 1 198 . 1 . 1 44 44 ASP CA C 13 55.215 0.21 . 1 . . . . . 254 ASP CA . 53509 1 199 . 1 . 1 44 44 ASP CB C 13 40.944 0.15 . 1 . . . . . 254 ASP CB . 53509 1 200 . 1 . 1 44 44 ASP N N 15 121.743 0.03 . 1 . . . . . 254 ASP N . 53509 1 201 . 1 . 1 45 45 PHE H H 1 7.938 0.00 . 1 . . . . . 255 PHE H . 53509 1 202 . 1 . 1 45 45 PHE C C 13 176.228 0.00 . 1 . . . . . 255 PHE CO . 53509 1 203 . 1 . 1 45 45 PHE CA C 13 58.946 0.17 . 1 . . . . . 255 PHE CA . 53509 1 204 . 1 . 1 45 45 PHE CB C 13 39.209 0.18 . 1 . . . . . 255 PHE CB . 53509 1 205 . 1 . 1 45 45 PHE N N 15 119.543 0.01 . 1 . . . . . 255 PHE N . 53509 1 206 . 1 . 1 46 46 MET H H 1 8.052 0.00 . 1 . . . . . 256 MET H . 53509 1 207 . 1 . 1 46 46 MET C C 13 176.786 0.00 . 1 . . . . . 256 MET CO . 53509 1 208 . 1 . 1 46 46 MET CA C 13 56.325 0.04 . 1 . . . . . 256 MET CA . 53509 1 209 . 1 . 1 46 46 MET CB C 13 32.317 0.07 . 1 . . . . . 256 MET CB . 53509 1 210 . 1 . 1 46 46 MET N N 15 119.755 0.03 . 1 . . . . . 256 MET N . 53509 1 211 . 1 . 1 47 47 THR H H 1 7.895 0.00 . 1 . . . . . 257 THR H . 53509 1 212 . 1 . 1 47 47 THR C C 13 174.744 0.00 . 1 . . . . . 257 THR CO . 53509 1 213 . 1 . 1 47 47 THR CA C 13 63.570 0.05 . 1 . . . . . 257 THR CA . 53509 1 214 . 1 . 1 47 47 THR CB C 13 69.379 0.04 . 1 . . . . . 257 THR CB . 53509 1 215 . 1 . 1 47 47 THR N N 15 114.428 0.02 . 1 . . . . . 257 THR N . 53509 1 216 . 1 . 1 48 48 ASP H H 1 8.056 0.00 . 1 . . . . . 258 ASP H . 53509 1 217 . 1 . 1 48 48 ASP C C 13 176.394 0.00 . 1 . . . . . 258 ASP CO . 53509 1 218 . 1 . 1 48 48 ASP CA C 13 55.085 0.32 . 1 . . . . . 258 ASP CA . 53509 1 219 . 1 . 1 48 48 ASP CB C 13 40.942 0.07 . 1 . . . . . 258 ASP CB . 53509 1 220 . 1 . 1 48 48 ASP N N 15 121.390 0.01 . 1 . . . . . 258 ASP N . 53509 1 221 . 1 . 1 49 49 PHE H H 1 7.896 0.00 . 1 . . . . . 259 PHE H . 53509 1 222 . 1 . 1 49 49 PHE C C 13 176.229 0.00 . 1 . . . . . 259 PHE CO . 53509 1 223 . 1 . 1 49 49 PHE CA C 13 59.036 0.19 . 1 . . . . . 259 PHE CA . 53509 1 224 . 1 . 1 49 49 PHE CB C 13 39.467 0.05 . 1 . . . . . 259 PHE CB . 53509 1 225 . 1 . 1 49 49 PHE N N 15 119.785 0.02 . 1 . . . . . 259 PHE N . 53509 1 226 . 1 . 1 50 50 VAL H H 1 7.864 0.00 . 1 . . . . . 260 VAL H . 53509 1 227 . 1 . 1 50 50 VAL C C 13 176.510 0.00 . 1 . . . . . 260 VAL CO . 53509 1 228 . 1 . 1 50 50 VAL CA C 13 63.583 0.08 . 1 . . . . . 260 VAL CA . 53509 1 229 . 1 . 1 50 50 VAL CB C 13 32.450 0.04 . 1 . . . . . 260 VAL CB . 53509 1 230 . 1 . 1 50 50 VAL N N 15 120.097 0.04 . 1 . . . . . 260 VAL N . 53509 1 231 . 1 . 1 51 51 CYS H H 1 8.130 0.00 . 1 . . . . . 261 CYS H . 53509 1 232 . 1 . 1 51 51 CYS C C 13 174.994 0.00 . 1 . . . . . 261 CYS CO . 53509 1 233 . 1 . 1 51 51 CYS CA C 13 59.543 0.05 . 1 . . . . . 261 CYS CA . 53509 1 234 . 1 . 1 51 51 CYS CB C 13 27.437 0.03 . 1 . . . . . 261 CYS CB . 53509 1 235 . 1 . 1 51 51 CYS N N 15 120.910 0.02 . 1 . . . . . 261 CYS N . 53509 1 236 . 1 . 1 52 52 LYS H H 1 8.059 0.00 . 1 . . . . . 262 LYS H . 53509 1 237 . 1 . 1 52 52 LYS C C 13 176.453 0.00 . 1 . . . . . 262 LYS CO . 53509 1 238 . 1 . 1 52 52 LYS CA C 13 56.771 0.08 . 1 . . . . . 262 LYS CA . 53509 1 239 . 1 . 1 52 52 LYS CB C 13 32.821 0.03 . 1 . . . . . 262 LYS CB . 53509 1 240 . 1 . 1 52 52 LYS N N 15 122.316 0.02 . 1 . . . . . 262 LYS N . 53509 1 241 . 1 . 1 53 53 GLN H H 1 8.021 0.00 . 1 . . . . . 263 GLN H . 53509 1 242 . 1 . 1 53 53 GLN C C 13 175.646 0.00 . 1 . . . . . 263 GLN CO . 53509 1 243 . 1 . 1 53 53 GLN CA C 13 55.698 0.00 . 1 . . . . . 263 GLN CA . 53509 1 244 . 1 . 1 53 53 GLN CB C 13 29.287 0.05 . 1 . . . . . 263 GLN CB . 53509 1 245 . 1 . 1 53 53 GLN N N 15 120.042 0.01 . 1 . . . . . 263 GLN N . 53509 1 246 . 1 . 1 54 54 GLN H H 1 8.219 0.00 . 1 . . . . . 264 GLN H . 53509 1 247 . 1 . 1 54 54 GLN CA C 13 53.916 0.00 . 1 . . . . . 264 GLN CA . 53509 1 248 . 1 . 1 54 54 GLN CB C 13 28.846 0.00 . 1 . . . . . 264 GLN CB . 53509 1 249 . 1 . 1 54 54 GLN N N 15 122.140 0.03 . 1 . . . . . 264 GLN N . 53509 1 250 . 1 . 1 55 55 PRO C C 13 176.851 0.00 . 1 . . . . . 265 PRO CO . 53509 1 251 . 1 . 1 55 55 PRO CA C 13 63.115 0.13 . 1 . . . . . 265 PRO CA . 53509 1 252 . 1 . 1 55 55 PRO CB C 13 32.032 0.01 . 1 . . . . . 265 PRO CB . 53509 1 253 . 1 . 1 56 56 SER H H 1 8.318 0.00 . 1 . . . . . 266 SER H . 53509 1 254 . 1 . 1 56 56 SER C C 13 174.496 0.00 . 1 . . . . . 266 SER CO . 53509 1 255 . 1 . 1 56 56 SER CA C 13 58.435 0.01 . 1 . . . . . 266 SER CA . 53509 1 256 . 1 . 1 56 56 SER CB C 13 63.734 0.04 . 1 . . . . . 266 SER CB . 53509 1 257 . 1 . 1 56 56 SER N N 15 115.848 0.02 . 1 . . . . . 266 SER N . 53509 1 258 . 1 . 1 57 57 ARG H H 1 8.294 0.00 . 1 . . . . . 267 ARG H . 53509 1 259 . 1 . 1 57 57 ARG C C 13 176.042 0.00 . 1 . . . . . 267 ARG CO . 53509 1 260 . 1 . 1 57 57 ARG CA C 13 55.962 0.02 . 1 . . . . . 267 ARG CA . 53509 1 261 . 1 . 1 57 57 ARG CB C 13 30.858 0.02 . 1 . . . . . 267 ARG CB . 53509 1 262 . 1 . 1 57 57 ARG N N 15 123.106 0.02 . 1 . . . . . 267 ARG N . 53509 1 263 . 1 . 1 58 58 VAL H H 1 8.093 0.00 . 1 . . . . . 268 VAL H . 53509 1 264 . 1 . 1 58 58 VAL C C 13 176.037 0.00 . 1 . . . . . 268 VAL CO . 53509 1 265 . 1 . 1 58 58 VAL CA C 13 62.256 0.04 . 1 . . . . . 268 VAL CA . 53509 1 266 . 1 . 1 58 58 VAL CB C 13 32.798 0.02 . 1 . . . . . 268 VAL CB . 53509 1 267 . 1 . 1 58 58 VAL N N 15 121.055 0.02 . 1 . . . . . 268 VAL N . 53509 1 268 . 1 . 1 59 59 SER H H 1 8.351 0.00 . 1 . . . . . 269 SER H . 53509 1 269 . 1 . 1 59 59 SER C C 13 173.430 0.00 . 1 . . . . . 269 SER CO . 53509 1 270 . 1 . 1 59 59 SER CA C 13 58.276 0.06 . 1 . . . . . 269 SER CA . 53509 1 271 . 1 . 1 59 59 SER CB C 13 63.933 0.01 . 1 . . . . . 269 SER CB . 53509 1 272 . 1 . 1 59 59 SER N N 15 119.887 0.04 . 1 . . . . . 269 SER N . 53509 1 273 . 1 . 1 60 60 CYS H H 1 7.963 0.00 . 1 . . . . . 270 CYS H . 53509 1 274 . 1 . 1 60 60 CYS CA C 13 59.458 0.00 . 1 . . . . . 270 CYS CA . 53509 1 275 . 1 . 1 60 60 CYS CB C 13 28.914 0.00 . 1 . . . . . 270 CYS CB . 53509 1 276 . 1 . 1 60 60 CYS N N 15 125.171 0.01 . 1 . . . . . 270 CYS N . 53509 1 stop_ save_