data_26838 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone 1H, 13C, and 15N chemical shift assignments for Protein Tyrosine Phosphatase 1B (1-301) in complex with TCS401 ; _BMRB_accession_number 26838 _BMRB_flat_file_name bmr26838.str _Entry_type original _Submission_date 2016-06-23 _Accession_date 2016-06-23 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Peti Wolfgang . . 2 Page Rebecca . . 3 Li Yang . . 4 Choy Meng S. . 5 Machado Luciana . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 221 "13C chemical shifts" 436 "15N chemical shifts" 221 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-02-20 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 19224 . 26835 'Protein Phosphatase 1B T178A variant' 26836 'Protein Tyrosine Phosphatase 1B L192A variant' 26837 'Protein Tyrosine Phosphatase 1B N193A variant' stop_ _Original_release_date 2016-06-24 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Conformational Rigidity and Protein Dynamics at Distinct Timescales Regulate PTP1B Activity and Allostery ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 28212750 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Choy Meng S. . 2 Li Yang . . 3 Machado Luciana . . 4 Connors Christopher R. . 5 Wei Xinyu . . 6 Page Rebecca . . 7 Peti Wolfgang . . stop_ _Journal_abbreviation 'Mol. Cell.' _Journal_volume 65 _Journal_issue 4 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 644 _Page_last 658 _Year 2017 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Protein Tyrosine Phosphatase 1B (1-301) in complex with TCS401' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Protein Tyrosine Phosphatase 1B (1-301)' $PTP1B TCS401 $entity_OTA stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_PTP1B _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common PTP1B_in_complex_with_TCS401 _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 308 _Mol_residue_sequence ; GHMASMEMEKEFEQIDKSGS WAAIYQDIRHEASDFPCRVA KLPKNKNRNRYRDVSPFDHS RIKLHQEDNDYINASLIKME EAQRSYILTQGPLPNTCGHF WEMVWEQKSRGVVMLNRVME KGSLKCAQYWPQKEEKEMIF EDTNLKLTLISEDIKSYYTV RQLELENLTTQETREILHFH YTTWPDFGVPESPASFLNFL FKVRESGSLSPEHGPVVVHC SAGIGRSGTFCLADTCLLLM DKRKDPSSVDIKKVLLEMRK FRMGLIQTADQLRFSYLAVI EGAKFIMGDSSVQDQWKELS HEDLEPHN ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLY 2 2 HIS 3 3 MET 4 4 ALA 5 5 SER 6 6 MET 7 7 GLU 8 8 MET 9 9 GLU 10 10 LYS 11 11 GLU 12 12 PHE 13 13 GLU 14 14 GLN 15 15 ILE 16 16 ASP 17 17 LYS 18 18 SER 19 19 GLY 20 20 SER 21 21 TRP 22 22 ALA 23 23 ALA 24 24 ILE 25 25 TYR 26 26 GLN 27 27 ASP 28 28 ILE 29 29 ARG 30 30 HIS 31 31 GLU 32 32 ALA 33 33 SER 34 34 ASP 35 35 PHE 36 36 PRO 37 37 CYS 38 38 ARG 39 39 VAL 40 40 ALA 41 41 LYS 42 42 LEU 43 43 PRO 44 44 LYS 45 45 ASN 46 46 LYS 47 47 ASN 48 48 ARG 49 49 ASN 50 50 ARG 51 51 TYR 52 52 ARG 53 53 ASP 54 54 VAL 55 55 SER 56 56 PRO 57 57 PHE 58 58 ASP 59 59 HIS 60 60 SER 61 61 ARG 62 62 ILE 63 63 LYS 64 64 LEU 65 65 HIS 66 66 GLN 67 67 GLU 68 68 ASP 69 69 ASN 70 70 ASP 71 71 TYR 72 72 ILE 73 73 ASN 74 74 ALA 75 75 SER 76 76 LEU 77 77 ILE 78 78 LYS 79 79 MET 80 80 GLU 81 81 GLU 82 82 ALA 83 83 GLN 84 84 ARG 85 85 SER 86 86 TYR 87 87 ILE 88 88 LEU 89 89 THR 90 90 GLN 91 91 GLY 92 92 PRO 93 93 LEU 94 94 PRO 95 95 ASN 96 96 THR 97 97 CYS 98 98 GLY 99 99 HIS 100 100 PHE 101 101 TRP 102 102 GLU 103 103 MET 104 104 VAL 105 105 TRP 106 106 GLU 107 107 GLN 108 108 LYS 109 109 SER 110 110 ARG 111 111 GLY 112 112 VAL 113 113 VAL 114 114 MET 115 115 LEU 116 116 ASN 117 117 ARG 118 118 VAL 119 119 MET 120 120 GLU 121 121 LYS 122 122 GLY 123 123 SER 124 124 LEU 125 125 LYS 126 126 CYS 127 127 ALA 128 128 GLN 129 129 TYR 130 130 TRP 131 131 PRO 132 132 GLN 133 133 LYS 134 134 GLU 135 135 GLU 136 136 LYS 137 137 GLU 138 138 MET 139 139 ILE 140 140 PHE 141 141 GLU 142 142 ASP 143 143 THR 144 144 ASN 145 145 LEU 146 146 LYS 147 147 LEU 148 148 THR 149 149 LEU 150 150 ILE 151 151 SER 152 152 GLU 153 153 ASP 154 154 ILE 155 155 LYS 156 156 SER 157 157 TYR 158 158 TYR 159 159 THR 160 160 VAL 161 161 ARG 162 162 GLN 163 163 LEU 164 164 GLU 165 165 LEU 166 166 GLU 167 167 ASN 168 168 LEU 169 169 THR 170 170 THR 171 171 GLN 172 172 GLU 173 173 THR 174 174 ARG 175 175 GLU 176 176 ILE 177 177 LEU 178 178 HIS 179 179 PHE 180 180 HIS 181 181 TYR 182 182 THR 183 183 THR 184 184 TRP 185 185 PRO 186 186 ASP 187 187 PHE 188 188 GLY 189 189 VAL 190 190 PRO 191 191 GLU 192 192 SER 193 193 PRO 194 194 ALA 195 195 SER 196 196 PHE 197 197 LEU 198 198 ASN 199 199 PHE 200 200 LEU 201 201 PHE 202 202 LYS 203 203 VAL 204 204 ARG 205 205 GLU 206 206 SER 207 207 GLY 208 208 SER 209 209 LEU 210 210 SER 211 211 PRO 212 212 GLU 213 213 HIS 214 214 GLY 215 215 PRO 216 216 VAL 217 217 VAL 218 218 VAL 219 219 HIS 220 220 CYS 221 221 SER 222 222 ALA 223 223 GLY 224 224 ILE 225 225 GLY 226 226 ARG 227 227 SER 228 228 GLY 229 229 THR 230 230 PHE 231 231 CYS 232 232 LEU 233 233 ALA 234 234 ASP 235 235 THR 236 236 CYS 237 237 LEU 238 238 LEU 239 239 LEU 240 240 MET 241 241 ASP 242 242 LYS 243 243 ARG 244 244 LYS 245 245 ASP 246 246 PRO 247 247 SER 248 248 SER 249 249 VAL 250 250 ASP 251 251 ILE 252 252 LYS 253 253 LYS 254 254 VAL 255 255 LEU 256 256 LEU 257 257 GLU 258 258 MET 259 259 ARG 260 260 LYS 261 261 PHE 262 262 ARG 263 263 MET 264 264 GLY 265 265 LEU 266 266 ILE 267 267 GLN 268 268 THR 269 269 ALA 270 270 ASP 271 271 GLN 272 272 LEU 273 273 ARG 274 274 PHE 275 275 SER 276 276 TYR 277 277 LEU 278 278 ALA 279 279 VAL 280 280 ILE 281 281 GLU 282 282 GLY 283 283 ALA 284 284 LYS 285 285 PHE 286 286 ILE 287 287 MET 288 288 GLY 289 289 ASP 290 290 SER 291 291 SER 292 292 VAL 293 293 GLN 294 294 ASP 295 295 GLN 296 296 TRP 297 297 LYS 298 298 GLU 299 299 LEU 300 300 SER 301 301 HIS 302 302 GLU 303 303 ASP 304 304 LEU 305 305 GLU 306 306 PRO 307 307 HIS 308 308 ASN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ############# # Ligands # ############# save_OTA _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common '2-(OXALYL-AMINO)-4,5,6,7-TETRAHYDRO-THIENO[2,3-C]PYRIDINE-3-CARBOXYLIC ACID' _BMRB_code OTA _PDB_code OTA _Molecular_mass 270.262 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic yes _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N1 N1 N . 0 . ? C2 C2 C . 0 . ? C3 C3 C . 0 . ? C4 C4 C . 0 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? S13 S13 S . 0 . ? C14 C14 C . 0 . ? C15 C15 C . 0 . ? C16 C16 C . 0 . ? O17 O17 O . 0 . ? O18 O18 O . 0 . ? N19 N19 N . 0 . ? C20 C20 C . 0 . ? C21 C21 C . 0 . ? O22 O22 O . 0 . ? O23 O23 O . 0 . ? O24 O24 O . 0 . ? H1 H1 H . 0 . ? H21 H21 H . 0 . ? H22A H22A H . 0 . ? H51 H51 H . 0 . ? H52 H52 H . 0 . ? H61 H61 H . 0 . ? H62 H62 H . 0 . ? H17 H17 H . 0 . ? H19 H19 H . 0 . ? H22 H22 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N1 C2 ? ? SING N1 C6 ? ? SING N1 H1 ? ? SING C2 C3 ? ? SING C2 H21 ? ? SING C2 H22A ? ? DOUB C3 C4 ? ? SING C3 S13 ? ? SING C4 C5 ? ? SING C4 C15 ? ? SING C5 C6 ? ? SING C5 H51 ? ? SING C5 H52 ? ? SING C6 H61 ? ? SING C6 H62 ? ? SING S13 C14 ? ? DOUB C14 C15 ? ? SING C14 N19 ? ? SING C15 C16 ? ? SING C16 O17 ? ? DOUB C16 O18 ? ? SING O17 H17 ? ? SING N19 C20 ? ? SING N19 H19 ? ? SING C20 C21 ? ? DOUB C20 O24 ? ? SING C21 O22 ? ? DOUB C21 O23 ? ? SING O22 H22 ? ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $PTP1B human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $PTP1B 'recombinant technology' . Escherichia coli . pRP1B stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $PTP1B 0.2 mM '[U-99% 2H; U-99% 15N]' TCS401 0.6 mM 'natural abundance' HEPES 50 mM 'natural abundance' 'sodium chloride' 150 mM 'natural abundance' TCEP 0.5 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $PTP1B 0.2 mM '[U-99% 2H; U-99% 13C; U-99% 15N]' TCS401 0.6 mM 'natural abundance' HEPES 50 mM 'natural abundance' 'sodium chloride' 150 mM 'natural abundance' TCEP 0.5 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_CcpNMR _Saveframe_category software _Name CcpNMR _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'Avance III HD' _Field_strength 850 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_TROSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N TROSY' _Sample_label $sample_1 save_ save_3D_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_2 save_ save_3D_HN(CO)CA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_2 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.2 . M pH 6.8 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # 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_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N TROSY' '3D HNCA' '3D HN(CO)CA' '3D HNCACB' '3D CBCA(CO)NH' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'Protein Tyrosine Phosphatase 1B (1-301)' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 5 5 SER H H 7.677 0.003 1 2 5 5 SER CA C 60.883 0.260 1 3 5 5 SER CB C 62.018 0.260 1 4 5 5 SER N N 114.818 0.130 1 5 6 6 MET H H 8.594 0.003 1 6 6 6 MET CA C 59.242 0.260 1 7 6 6 MET CB C 32.982 0.260 1 8 6 6 MET N N 119.310 0.130 1 9 7 7 GLU H H 7.895 0.003 1 10 7 7 GLU CA C 59.357 0.260 1 11 7 7 GLU N N 119.614 0.130 1 12 8 8 MET H H 7.634 0.003 1 13 8 8 MET CA C 58.805 0.260 1 14 8 8 MET CB C 31.054 0.260 1 15 8 8 MET N N 120.883 0.130 1 16 10 10 LYS H H 8.305 0.003 1 17 10 10 LYS CA C 58.759 0.260 1 18 10 10 LYS N N 120.045 0.130 1 19 11 11 GLU H H 8.194 0.003 1 20 11 11 GLU CA C 58.975 0.260 1 21 11 11 GLU CB C 29.173 0.260 1 22 11 11 GLU N N 121.776 0.130 1 23 12 12 PHE H H 8.438 0.003 1 24 12 12 PHE CA C 61.914 0.260 1 25 12 12 PHE CB C 39.134 0.260 1 26 12 12 PHE N N 119.631 0.130 1 27 13 13 GLU H H 8.134 0.003 1 28 13 13 GLU CA C 58.951 0.260 1 29 13 13 GLU CB C 28.998 0.260 1 30 13 13 GLU N N 117.825 0.130 1 31 14 14 GLN H H 7.692 0.003 1 32 14 14 GLN CA C 58.465 0.260 1 33 14 14 GLN CB C 27.436 0.260 1 34 14 14 GLN N N 118.979 0.130 1 35 15 15 ILE H H 8.013 0.003 1 36 15 15 ILE CA C 64.120 0.260 1 37 15 15 ILE CB C 37.126 0.260 1 38 15 15 ILE N N 123.185 0.130 1 39 16 16 ASP H H 8.371 0.003 1 40 16 16 ASP CA C 57.382 0.260 1 41 16 16 ASP CB C 41.022 0.260 1 42 16 16 ASP N N 119.937 0.130 1 43 17 17 LYS H H 8.262 0.003 1 44 17 17 LYS CA C 58.387 0.260 1 45 17 17 LYS CB C 31.253 0.260 1 46 17 17 LYS N N 118.141 0.130 1 47 18 18 SER H H 7.391 0.003 1 48 18 18 SER CA C 58.186 0.260 1 49 18 18 SER CB C 63.769 0.260 1 50 18 18 SER N N 111.593 0.130 1 51 19 19 GLY H H 7.735 0.003 1 52 19 19 GLY CA C 46.446 0.260 1 53 19 19 GLY N N 113.169 0.130 1 54 20 20 SER H H 7.670 0.003 1 55 20 20 SER CA C 58.211 0.260 1 56 20 20 SER CB C 62.805 0.260 1 57 20 20 SER N N 111.845 0.130 1 58 21 21 TRP H H 7.066 0.003 1 59 21 21 TRP CA C 59.938 0.260 1 60 21 21 TRP CB C 28.312 0.260 1 61 21 21 TRP N N 122.161 0.130 1 62 22 22 ALA H H 8.590 0.003 1 63 22 22 ALA CA C 55.141 0.260 1 64 22 22 ALA CB C 16.837 0.260 1 65 22 22 ALA N N 120.011 0.130 1 66 23 23 ALA H H 7.601 0.003 1 67 23 23 ALA CA C 54.688 0.260 1 68 23 23 ALA CB C 17.150 0.260 1 69 23 23 ALA N N 123.026 0.130 1 70 24 24 ILE H H 7.838 0.003 1 71 24 24 ILE CA C 63.107 0.260 1 72 24 24 ILE CB C 36.291 0.260 1 73 24 24 ILE N N 119.700 0.130 1 74 25 25 TYR H H 8.517 0.003 1 75 25 25 TYR CA C 61.454 0.260 1 76 25 25 TYR CB C 37.771 0.260 1 77 25 25 TYR N N 120.628 0.130 1 78 26 26 GLN H H 8.097 0.003 1 79 26 26 GLN CA C 58.481 0.260 1 80 26 26 GLN CB C 26.740 0.260 1 81 26 26 GLN N N 118.345 0.130 1 82 27 27 ASP H H 7.789 0.003 1 83 27 27 ASP CA C 57.511 0.260 1 84 27 27 ASP CB C 39.874 0.260 1 85 27 27 ASP N N 121.143 0.130 1 86 28 28 ILE H H 7.635 0.003 1 87 28 28 ILE CA C 64.490 0.260 1 88 28 28 ILE CB C 36.274 0.260 1 89 28 28 ILE N N 120.468 0.130 1 90 29 29 ARG H H 7.637 0.003 1 91 29 29 ARG CA C 59.570 0.260 1 92 29 29 ARG CB C 28.857 0.260 1 93 29 29 ARG N N 117.595 0.130 1 94 30 30 HIS H H 8.050 0.003 1 95 30 30 HIS CA C 57.538 0.260 1 96 30 30 HIS CB C 28.885 0.260 1 97 30 30 HIS N N 116.735 0.130 1 98 31 31 GLU H H 7.805 0.003 1 99 31 31 GLU CA C 55.915 0.260 1 100 31 31 GLU CB C 30.143 0.260 1 101 31 31 GLU N N 117.875 0.130 1 102 32 32 ALA H H 7.315 0.003 1 103 32 32 ALA CA C 52.375 0.260 1 104 32 32 ALA CB C 18.411 0.260 1 105 32 32 ALA N N 123.577 0.130 1 106 33 33 SER H H 7.893 0.003 1 107 33 33 SER CA C 59.218 0.260 1 108 33 33 SER CB C 64.193 0.260 1 109 33 33 SER N N 117.522 0.130 1 110 34 34 ASP H H 8.010 0.003 1 111 34 34 ASP CA C 53.227 0.260 1 112 34 34 ASP CB C 42.749 0.260 1 113 34 34 ASP N N 123.033 0.130 1 114 35 35 PHE H H 6.473 0.003 1 115 35 35 PHE CA C 54.697 0.260 1 116 35 35 PHE CB C 40.004 0.260 1 117 35 35 PHE N N 120.023 0.130 1 118 36 36 PRO CA C 63.974 0.260 1 119 36 36 PRO CB C 31.908 0.260 1 120 37 37 CYS H H 9.043 0.003 1 121 37 37 CYS CA C 55.983 0.260 1 122 37 37 CYS CB C 27.784 0.260 1 123 37 37 CYS N N 126.944 0.130 1 124 38 38 ARG H H 9.416 0.003 1 125 38 38 ARG CA C 59.408 0.260 1 126 38 38 ARG CB C 29.526 0.260 1 127 38 38 ARG N N 122.300 0.130 1 128 39 39 VAL H H 9.492 0.003 1 129 39 39 VAL CA C 66.453 0.260 1 130 39 39 VAL CB C 29.878 0.260 1 131 39 39 VAL N N 121.723 0.130 1 132 40 40 ALA H H 8.378 0.003 1 133 40 40 ALA CA C 54.150 0.260 1 134 40 40 ALA CB C 20.290 0.260 1 135 40 40 ALA N N 121.682 0.130 1 136 41 41 LYS H H 6.706 0.003 1 137 41 41 LYS CA C 54.542 0.260 1 138 41 41 LYS CB C 31.843 0.260 1 139 41 41 LYS N N 111.472 0.130 1 140 42 42 LEU H H 7.372 0.003 1 141 42 42 LEU CA C 53.720 0.260 1 142 42 42 LEU CB C 40.163 0.260 1 143 42 42 LEU N N 123.986 0.130 1 144 44 44 LYS H H 8.037 0.003 1 145 44 44 LYS CA C 57.590 0.260 1 146 44 44 LYS CB C 30.412 0.260 1 147 44 44 LYS N N 114.427 0.130 1 148 45 45 ASN H H 7.636 0.003 1 149 45 45 ASN CA C 52.536 0.260 1 150 45 45 ASN CB C 38.760 0.260 1 151 45 45 ASN N N 117.212 0.130 1 152 46 46 LYS H H 7.300 0.003 1 153 46 46 LYS CA C 60.320 0.260 1 154 46 46 LYS CB C 31.559 0.260 1 155 46 46 LYS N N 123.862 0.130 1 156 47 47 ASN H H 8.285 0.003 1 157 47 47 ASN CA C 52.690 0.260 1 158 47 47 ASN CB C 36.364 0.260 1 159 47 47 ASN N N 114.088 0.130 1 160 48 48 ARG H H 7.783 0.003 1 161 48 48 ARG CA C 55.660 0.260 1 162 48 48 ARG CB C 30.585 0.260 1 163 48 48 ARG N N 115.130 0.130 1 164 49 49 ASN H H 7.378 0.003 1 165 49 49 ASN CA C 52.075 0.260 1 166 49 49 ASN CB C 40.764 0.260 1 167 49 49 ASN N N 120.269 0.130 1 168 50 50 ARG H H 9.028 0.003 1 169 50 50 ARG CA C 58.804 0.260 1 170 50 50 ARG CB C 29.949 0.260 1 171 50 50 ARG N N 126.502 0.130 1 172 51 51 TYR H H 9.290 0.003 1 173 51 51 TYR CA C 55.423 0.260 1 174 51 51 TYR CB C 39.801 0.260 1 175 51 51 TYR N N 117.321 0.130 1 176 52 52 ARG CA C 57.758 0.260 1 177 52 52 ARG CB C 29.046 0.260 1 178 53 53 ASP H H 8.848 0.003 1 179 53 53 ASP CA C 52.352 0.260 1 180 53 53 ASP CB C 38.800 0.260 1 181 53 53 ASP N N 113.470 0.130 1 182 54 54 VAL H H 6.992 0.003 1 183 54 54 VAL CA C 61.966 0.260 1 184 54 54 VAL CB C 31.893 0.260 1 185 54 54 VAL N N 119.585 0.130 1 186 55 55 SER H H 7.830 0.003 1 187 55 55 SER CA C 55.417 0.260 1 188 55 55 SER CB C 64.271 0.260 1 189 55 55 SER N N 124.128 0.130 1 190 56 56 PRO CA C 61.579 0.260 1 191 56 56 PRO CB C 31.555 0.260 1 192 57 57 PHE H H 7.010 0.003 1 193 57 57 PHE CA C 55.381 0.260 1 194 57 57 PHE CB C 38.551 0.260 1 195 57 57 PHE N N 125.145 0.130 1 196 58 58 ASP H H 9.234 0.003 1 197 58 58 ASP CA C 58.568 0.260 1 198 58 58 ASP CB C 40.084 0.260 1 199 58 58 ASP N N 125.181 0.130 1 200 59 59 HIS H H 8.916 0.003 1 201 59 59 HIS CA C 58.872 0.260 1 202 59 59 HIS CB C 29.560 0.260 1 203 59 59 HIS N N 115.842 0.130 1 204 60 60 SER H H 6.241 0.003 1 205 60 60 SER CA C 55.026 0.260 1 206 60 60 SER CB C 63.196 0.260 1 207 60 60 SER N N 108.285 0.130 1 208 61 61 ARG H H 7.167 0.003 1 209 61 61 ARG CA C 55.355 0.260 1 210 61 61 ARG CB C 27.678 0.260 1 211 61 61 ARG N N 123.646 0.130 1 212 62 62 ILE H H 7.000 0.003 1 213 62 62 ILE CA C 56.912 0.260 1 214 62 62 ILE CB C 35.485 0.260 1 215 62 62 ILE N N 122.458 0.130 1 216 63 63 LYS H H 8.411 0.003 1 217 63 63 LYS CA C 54.860 0.260 1 218 63 63 LYS CB C 32.095 0.260 1 219 63 63 LYS N N 127.523 0.130 1 220 64 64 LEU H H 9.151 0.003 1 221 64 64 LEU CA C 53.768 0.260 1 222 64 64 LEU CB C 41.461 0.260 1 223 64 64 LEU N N 125.593 0.130 1 224 65 65 HIS H H 9.469 0.003 1 225 65 65 HIS CA C 53.696 0.260 1 226 65 65 HIS CB C 26.156 0.260 1 227 65 65 HIS N N 124.113 0.130 1 228 66 66 GLN H H 7.338 0.003 1 229 66 66 GLN CA C 54.212 0.260 1 230 66 66 GLN CB C 30.738 0.260 1 231 66 66 GLN N N 120.030 0.130 1 232 67 67 GLU H H 8.365 0.003 1 233 67 67 GLU CA C 57.466 0.260 1 234 67 67 GLU CB C 29.453 0.260 1 235 67 67 GLU N N 121.415 0.130 1 236 68 68 ASP H H 8.228 0.003 1 237 68 68 ASP CA C 56.193 0.260 1 238 68 68 ASP CB C 40.502 0.260 1 239 68 68 ASP N N 118.820 0.130 1 240 69 69 ASN H H 7.359 0.003 1 241 69 69 ASN CA C 52.992 0.260 1 242 69 69 ASN CB C 37.355 0.260 1 243 69 69 ASN N N 114.555 0.130 1 244 70 70 ASP H H 8.056 0.003 1 245 70 70 ASP CA C 52.892 0.260 1 246 70 70 ASP CB C 41.170 0.260 1 247 70 70 ASP N N 126.418 0.130 1 248 71 71 TYR H H 7.918 0.003 1 249 71 71 TYR CA C 60.526 0.260 1 250 71 71 TYR CB C 38.301 0.260 1 251 71 71 TYR N N 119.014 0.130 1 252 72 72 ILE H H 7.590 0.003 1 253 72 72 ILE CA C 58.458 0.260 1 254 72 72 ILE CB C 41.287 0.260 1 255 72 72 ILE N N 125.447 0.130 1 256 73 73 ASN H H 8.078 0.003 1 257 73 73 ASN CA C 52.148 0.260 1 258 73 73 ASN CB C 35.505 0.260 1 259 73 73 ASN N N 125.608 0.130 1 260 74 74 ALA H H 7.708 0.003 1 261 74 74 ALA CA C 51.547 0.260 1 262 74 74 ALA CB C 22.326 0.260 1 263 74 74 ALA N N 129.740 0.130 1 264 75 75 SER H H 8.896 0.003 1 265 75 75 SER CA C 57.036 0.260 1 266 75 75 SER CB C 66.567 0.260 1 267 75 75 SER N N 116.995 0.130 1 268 76 76 LEU H H 8.946 0.003 1 269 76 76 LEU CA C 53.775 0.260 1 270 76 76 LEU CB C 41.295 0.260 1 271 76 76 LEU N N 127.512 0.130 1 272 77 77 ILE H H 9.361 0.003 1 273 77 77 ILE CA C 59.952 0.260 1 274 77 77 ILE CB C 36.526 0.260 1 275 77 77 ILE N N 128.636 0.130 1 276 78 78 LYS CA C 54.512 0.260 1 277 78 78 LYS CB C 32.570 0.260 1 278 79 79 MET H H 8.072 0.003 1 279 79 79 MET CA C 51.621 0.260 1 280 79 79 MET CB C 28.915 0.260 1 281 79 79 MET N N 124.084 0.130 1 282 80 80 GLU H H 8.262 0.003 1 283 80 80 GLU CA C 59.809 0.260 1 284 80 80 GLU CB C 28.760 0.260 1 285 80 80 GLU N N 126.502 0.130 1 286 81 81 GLU H H 8.810 0.003 1 287 81 81 GLU CA C 58.675 0.260 1 288 81 81 GLU CB C 28.216 0.260 1 289 81 81 GLU N N 121.680 0.130 1 290 82 82 ALA H H 7.299 0.003 1 291 82 82 ALA CA C 52.054 0.260 1 292 82 82 ALA CB C 18.176 0.260 1 293 82 82 ALA N N 117.506 0.130 1 294 83 83 GLN H H 7.600 0.003 1 295 83 83 GLN CA C 55.724 0.260 1 296 83 83 GLN CB C 25.463 0.260 1 297 83 83 GLN N N 112.196 0.130 1 298 84 84 ARG H H 7.155 0.003 1 299 84 84 ARG CA C 54.406 0.260 1 300 84 84 ARG CB C 33.816 0.260 1 301 84 84 ARG N N 118.764 0.130 1 302 85 85 SER H H 7.680 0.003 1 303 85 85 SER CA C 56.051 0.260 1 304 85 85 SER CB C 65.620 0.260 1 305 85 85 SER N N 120.182 0.130 1 306 86 86 TYR H H 8.439 0.003 1 307 86 86 TYR CA C 54.733 0.260 1 308 86 86 TYR CB C 42.885 0.260 1 309 86 86 TYR N N 116.873 0.130 1 310 87 87 ILE H H 9.287 0.003 1 311 87 87 ILE CA C 60.405 0.260 1 312 87 87 ILE CB C 38.230 0.260 1 313 87 87 ILE N N 123.251 0.130 1 314 88 88 LEU H H 8.558 0.003 1 315 88 88 LEU CA C 53.364 0.260 1 316 88 88 LEU CB C 43.142 0.260 1 317 88 88 LEU N N 129.149 0.130 1 318 89 89 THR H H 8.060 0.003 1 319 89 89 THR CA C 57.123 0.260 1 320 89 89 THR CB C 71.322 0.260 1 321 89 89 THR N N 115.572 0.130 1 322 90 90 GLN H H 6.229 0.003 1 323 90 90 GLN CA C 52.407 0.260 1 324 90 90 GLN CB C 27.114 0.260 1 325 90 90 GLN N N 116.957 0.130 1 326 91 91 GLY H H 8.410 0.003 1 327 91 91 GLY CA C 44.908 0.260 1 328 91 91 GLY N N 113.408 0.130 1 329 92 92 PRO CA C 63.108 0.260 1 330 92 92 PRO CB C 31.459 0.260 1 331 93 93 LEU H H 7.912 0.003 1 332 93 93 LEU CA C 54.521 0.260 1 333 93 93 LEU CB C 41.534 0.260 1 334 93 93 LEU N N 123.763 0.130 1 335 94 94 PRO CA C 65.900 0.260 1 336 94 94 PRO CB C 30.908 0.260 1 337 95 95 ASN H H 8.519 0.003 1 338 95 95 ASN CA C 53.492 0.260 1 339 95 95 ASN CB C 36.532 0.260 1 340 95 95 ASN N N 107.219 0.130 1 341 96 96 THR H H 8.034 0.003 1 342 96 96 THR CA C 60.369 0.260 1 343 96 96 THR CB C 68.944 0.260 1 344 96 96 THR N N 112.086 0.130 1 345 97 97 CYS H H 7.516 0.003 1 346 97 97 CYS CA C 63.751 0.260 1 347 97 97 CYS CB C 27.782 0.260 1 348 97 97 CYS N N 121.659 0.130 1 349 98 98 GLY H H 8.235 0.003 1 350 98 98 GLY CA C 47.356 0.260 1 351 98 98 GLY N N 109.064 0.130 1 352 99 99 HIS H H 7.365 0.003 1 353 99 99 HIS CA C 56.542 0.260 1 354 99 99 HIS CB C 31.784 0.260 1 355 99 99 HIS N N 124.056 0.130 1 356 100 100 PHE H H 8.080 0.003 1 357 100 100 PHE CA C 61.545 0.260 1 358 100 100 PHE CB C 37.272 0.260 1 359 100 100 PHE N N 119.868 0.130 1 360 105 105 TRP HE1 H 10.434 0.003 1 361 105 105 TRP NE1 N 130.060 0.130 1 362 109 109 SER H H 7.427 0.003 1 363 109 109 SER CA C 60.936 0.260 1 364 109 109 SER CB C 62.467 0.260 1 365 109 109 SER N N 118.688 0.130 1 366 110 110 ARG H H 9.321 0.003 1 367 110 110 ARG CA C 54.471 0.260 1 368 110 110 ARG CB C 31.363 0.260 1 369 110 110 ARG N N 123.721 0.130 1 370 111 111 GLY H H 7.183 0.003 1 371 111 111 GLY CA C 43.445 0.260 1 372 111 111 GLY N N 103.110 0.130 1 373 112 112 VAL H H 8.821 0.003 1 374 112 112 VAL CA C 59.877 0.260 1 375 112 112 VAL N N 121.091 0.130 1 376 114 114 MET CA C 53.433 0.260 1 377 114 114 MET CB C 33.293 0.260 1 378 115 115 LEU H H 8.002 0.003 1 379 115 115 LEU CA C 53.449 0.260 1 380 115 115 LEU CB C 42.784 0.260 1 381 115 115 LEU N N 125.161 0.130 1 382 116 116 ASN H H 7.254 0.003 1 383 116 116 ASN CA C 51.704 0.260 1 384 116 116 ASN CB C 43.170 0.260 1 385 116 116 ASN N N 113.143 0.130 1 386 117 117 ARG H H 8.931 0.003 1 387 117 117 ARG CA C 54.955 0.260 1 388 117 117 ARG CB C 32.082 0.260 1 389 117 117 ARG N N 118.469 0.130 1 390 118 118 VAL H H 8.787 0.003 1 391 118 118 VAL CA C 66.389 0.260 1 392 118 118 VAL CB C 30.889 0.260 1 393 118 118 VAL N N 121.722 0.130 1 394 119 119 MET H H 7.559 0.003 1 395 119 119 MET CA C 53.290 0.260 1 396 119 119 MET CB C 33.433 0.260 1 397 119 119 MET N N 117.945 0.130 1 398 121 121 LYS CA C 56.317 0.260 1 399 121 121 LYS CB C 29.073 0.260 1 400 122 122 GLY H H 8.516 0.003 1 401 122 122 GLY CA C 45.272 0.260 1 402 122 122 GLY N N 104.993 0.130 1 403 123 123 SER H H 7.847 0.003 1 404 123 123 SER CA C 56.821 0.260 1 405 123 123 SER CB C 65.037 0.260 1 406 123 123 SER N N 116.719 0.130 1 407 124 124 LEU H H 8.555 0.003 1 408 124 124 LEU CA C 55.118 0.260 1 409 124 124 LEU CB C 40.427 0.260 1 410 124 124 LEU N N 126.285 0.130 1 411 125 125 LYS H H 9.057 0.003 1 412 125 125 LYS CA C 53.168 0.260 1 413 125 125 LYS CB C 32.010 0.260 1 414 125 125 LYS N N 123.503 0.130 1 415 126 126 CYS CA C 58.782 0.260 1 416 126 126 CYS CB C 28.273 0.260 1 417 127 127 ALA H H 7.984 0.003 1 418 127 127 ALA CA C 51.534 0.260 1 419 127 127 ALA CB C 18.168 0.260 1 420 127 127 ALA N N 127.127 0.130 1 421 128 128 GLN H H 8.483 0.003 1 422 128 128 GLN CA C 54.692 0.260 1 423 128 128 GLN CB C 25.592 0.260 1 424 128 128 GLN N N 121.196 0.130 1 425 129 129 TYR H H 6.659 0.003 1 426 129 129 TYR CA C 56.265 0.260 1 427 129 129 TYR CB C 37.329 0.260 1 428 129 129 TYR N N 123.109 0.130 1 429 130 130 TRP H H 6.540 0.003 1 430 130 130 TRP HE1 H 9.364 0.003 1 431 130 130 TRP CA C 54.931 0.260 1 432 130 130 TRP CB C 29.913 0.260 1 433 130 130 TRP N N 121.772 0.130 1 434 130 130 TRP NE1 N 129.064 0.130 1 435 137 137 GLU CA C 53.710 0.260 1 436 137 137 GLU CB C 32.470 0.260 1 437 138 138 MET H H 8.793 0.003 1 438 138 138 MET CA C 54.791 0.260 1 439 138 138 MET CB C 37.760 0.260 1 440 138 138 MET N N 121.501 0.130 1 441 139 139 ILE H H 8.089 0.003 1 442 139 139 ILE CA C 59.550 0.260 1 443 139 139 ILE CB C 39.150 0.260 1 444 139 139 ILE N N 122.407 0.130 1 445 140 140 PHE H H 8.828 0.003 1 446 140 140 PHE CA C 56.011 0.260 1 447 140 140 PHE CB C 37.033 0.260 1 448 140 140 PHE N N 128.073 0.130 1 449 141 141 GLU H H 8.905 0.003 1 450 141 141 GLU CA C 58.595 0.260 1 451 141 141 GLU CB C 29.039 0.260 1 452 141 141 GLU N N 124.563 0.130 1 453 142 142 ASP H H 9.029 0.003 1 454 142 142 ASP CA C 55.375 0.260 1 455 142 142 ASP CB C 37.897 0.260 1 456 142 142 ASP N N 116.772 0.130 1 457 143 143 THR H H 7.385 0.003 1 458 143 143 THR CA C 59.942 0.260 1 459 143 143 THR CB C 68.292 0.260 1 460 143 143 THR N N 108.407 0.130 1 461 144 144 ASN H H 7.881 0.003 1 462 144 144 ASN CA C 53.339 0.260 1 463 144 144 ASN CB C 37.240 0.260 1 464 144 144 ASN N N 121.091 0.130 1 465 145 145 LEU H H 7.357 0.003 1 466 145 145 LEU CA C 52.948 0.260 1 467 145 145 LEU CB C 45.485 0.260 1 468 145 145 LEU N N 117.561 0.130 1 469 147 147 LEU H H 9.087 0.003 1 470 147 147 LEU CA C 52.271 0.260 1 471 147 147 LEU CB C 47.419 0.260 1 472 147 147 LEU N N 130.130 0.130 1 473 148 148 THR CA C 60.904 0.260 1 474 148 148 THR CB C 70.896 0.260 1 475 149 149 LEU H H 8.897 0.003 1 476 149 149 LEU CA C 54.958 0.260 1 477 149 149 LEU CB C 41.674 0.260 1 478 149 149 LEU N N 128.316 0.130 1 479 150 150 ILE H H 8.782 0.003 1 480 150 150 ILE N N 129.521 0.130 1 481 151 151 SER H H 7.713 0.003 1 482 151 151 SER CA C 57.347 0.260 1 483 151 151 SER CB C 64.875 0.260 1 484 151 151 SER N N 111.398 0.130 1 485 152 152 GLU H H 8.526 0.003 1 486 152 152 GLU CA C 55.518 0.260 1 487 152 152 GLU CB C 33.476 0.260 1 488 152 152 GLU N N 120.231 0.130 1 489 153 153 ASP H H 8.866 0.003 1 490 153 153 ASP CA C 52.858 0.260 1 491 153 153 ASP CB C 41.249 0.260 1 492 153 153 ASP N N 127.154 0.130 1 493 154 154 ILE H H 8.390 0.003 1 494 154 154 ILE CA C 61.943 0.260 1 495 154 154 ILE CB C 37.788 0.260 1 496 154 154 ILE N N 127.145 0.130 1 497 155 155 LYS H H 8.113 0.003 1 498 155 155 LYS CA C 53.353 0.260 1 499 155 155 LYS CB C 31.591 0.260 1 500 155 155 LYS N N 128.546 0.130 1 501 157 157 TYR H H 7.052 0.003 1 502 157 157 TYR N N 112.991 0.130 1 503 158 158 TYR H H 6.395 0.003 1 504 158 158 TYR CA C 55.475 0.260 1 505 158 158 TYR CB C 39.568 0.260 1 506 158 158 TYR N N 114.818 0.130 1 507 159 159 THR H H 9.319 0.003 1 508 159 159 THR CA C 60.659 0.260 1 509 159 159 THR CB C 73.213 0.260 1 510 159 159 THR N N 117.723 0.130 1 511 160 160 VAL H H 8.691 0.003 1 512 160 160 VAL CA C 60.511 0.260 1 513 160 160 VAL CB C 33.190 0.260 1 514 160 160 VAL N N 126.837 0.130 1 515 166 166 GLU H H 9.636 0.003 1 516 166 166 GLU CA C 52.902 0.260 1 517 166 166 GLU CB C 32.518 0.260 1 518 166 166 GLU N N 128.217 0.130 1 519 167 167 ASN H H 8.139 0.003 1 520 167 167 ASN CA C 51.582 0.260 1 521 167 167 ASN CB C 37.335 0.260 1 522 167 167 ASN N N 124.830 0.130 1 523 168 168 LEU H H 8.224 0.003 1 524 168 168 LEU CA C 56.426 0.260 1 525 168 168 LEU CB C 40.212 0.260 1 526 168 168 LEU N N 126.319 0.130 1 527 169 169 THR H H 8.157 0.003 1 528 169 169 THR CA C 64.713 0.260 1 529 169 169 THR CB C 68.045 0.260 1 530 169 169 THR N N 115.328 0.130 1 531 170 170 THR H H 6.965 0.003 1 532 170 170 THR CA C 61.295 0.260 1 533 170 170 THR CB C 69.641 0.260 1 534 170 170 THR N N 109.612 0.130 1 535 171 171 GLN H H 8.297 0.003 1 536 171 171 GLN CA C 57.521 0.260 1 537 171 171 GLN CB C 25.420 0.260 1 538 171 171 GLN N N 116.653 0.130 1 539 172 172 GLU H H 7.399 0.003 1 540 172 172 GLU CA C 55.866 0.260 1 541 172 172 GLU CB C 32.412 0.260 1 542 172 172 GLU N N 119.891 0.130 1 543 173 173 THR H H 8.388 0.003 1 544 173 173 THR CA C 59.843 0.260 1 545 173 173 THR CB C 71.427 0.260 1 546 173 173 THR N N 114.229 0.130 1 547 188 188 GLY H H 7.779 0.003 1 548 188 188 GLY N N 107.801 0.130 1 549 189 189 VAL H H 8.326 0.003 1 550 189 189 VAL CA C 57.899 0.260 1 551 189 189 VAL N N 114.175 0.130 1 552 193 193 PRO CA C 55.381 0.260 1 553 193 193 PRO CB C 32.092 0.260 1 554 194 194 ALA H H 8.467 0.003 1 555 194 194 ALA CA C 52.669 0.260 1 556 194 194 ALA CB C 18.497 0.260 1 557 194 194 ALA N N 125.801 0.130 1 558 195 195 SER H H 8.131 0.003 1 559 195 195 SER CA C 58.331 0.260 1 560 195 195 SER CB C 63.202 0.260 1 561 195 195 SER N N 114.625 0.130 1 562 202 202 LYS H H 7.396 0.003 1 563 202 202 LYS CA C 57.024 0.260 1 564 202 202 LYS CB C 27.511 0.260 1 565 202 202 LYS N N 113.073 0.130 1 566 203 203 VAL CA C 65.410 0.260 1 567 204 204 ARG H H 8.363 0.003 1 568 204 204 ARG CA C 59.614 0.260 1 569 204 204 ARG CB C 30.348 0.260 1 570 204 204 ARG N N 120.867 0.130 1 571 205 205 GLU H H 8.579 0.003 1 572 205 205 GLU CA C 58.135 0.260 1 573 205 205 GLU CB C 28.664 0.260 1 574 205 205 GLU N N 120.652 0.130 1 575 206 206 SER H H 7.288 0.003 1 576 206 206 SER CA C 59.882 0.260 1 577 206 206 SER CB C 65.387 0.260 1 578 206 206 SER N N 112.629 0.130 1 579 207 207 GLY H H 7.565 0.003 1 580 207 207 GLY CA C 45.605 0.260 1 581 207 207 GLY N N 110.417 0.130 1 582 208 208 SER H H 7.828 0.003 1 583 208 208 SER CA C 62.085 0.260 1 584 208 208 SER CB C 63.392 0.260 1 585 208 208 SER N N 114.537 0.130 1 586 209 209 LEU H H 8.222 0.003 1 587 209 209 LEU CA C 53.402 0.260 1 588 209 209 LEU CB C 39.425 0.260 1 589 209 209 LEU N N 116.813 0.130 1 590 210 210 SER H H 7.238 0.003 1 591 210 210 SER CA C 56.483 0.260 1 592 210 210 SER CB C 63.046 0.260 1 593 210 210 SER N N 116.482 0.130 1 594 211 211 PRO CA C 63.994 0.260 1 595 211 211 PRO CB C 30.624 0.260 1 596 212 212 GLU H H 8.114 0.003 1 597 212 212 GLU CA C 57.028 0.260 1 598 212 212 GLU CB C 28.370 0.260 1 599 212 212 GLU N N 118.101 0.130 1 600 213 213 HIS H H 7.423 0.003 1 601 213 213 HIS CA C 53.610 0.260 1 602 213 213 HIS CB C 32.914 0.260 1 603 213 213 HIS N N 118.971 0.130 1 604 214 214 GLY H H 7.236 0.003 1 605 214 214 GLY CA C 44.017 0.260 1 606 214 214 GLY N N 104.616 0.130 1 607 216 216 VAL H H 8.917 0.003 1 608 216 216 VAL CA C 61.045 0.260 1 609 216 216 VAL CB C 30.786 0.260 1 610 216 216 VAL N N 126.237 0.130 1 611 217 217 VAL H H 7.617 0.003 1 612 217 217 VAL CA C 60.997 0.260 1 613 217 217 VAL CB C 31.512 0.260 1 614 217 217 VAL N N 126.699 0.130 1 615 218 218 VAL H H 9.565 0.003 1 616 218 218 VAL CA C 59.768 0.260 1 617 218 218 VAL CB C 33.527 0.260 1 618 218 218 VAL N N 129.223 0.130 1 619 219 219 HIS H H 9.199 0.003 1 620 219 219 HIS CA C 55.155 0.260 1 621 219 219 HIS CB C 33.513 0.260 1 622 219 219 HIS N N 122.128 0.130 1 623 220 220 CYS H H 5.805 0.003 1 624 220 220 CYS CA C 55.436 0.260 1 625 220 220 CYS CB C 29.595 0.260 1 626 220 220 CYS N N 122.153 0.130 1 627 228 228 GLY H H 6.386 0.003 1 628 228 228 GLY CA C 47.043 0.260 1 629 228 228 GLY N N 105.835 0.130 1 630 233 233 ALA H H 8.133 0.003 1 631 233 233 ALA CB C 18.531 0.260 1 632 233 233 ALA N N 120.112 0.130 1 633 234 234 ASP H H 7.353 0.003 1 634 234 234 ASP N N 113.951 0.130 1 635 235 235 THR H H 8.529 0.003 1 636 235 235 THR CA C 68.585 0.260 1 637 235 235 THR CB C 67.456 0.260 1 638 235 235 THR N N 115.231 0.130 1 639 236 236 CYS H H 8.307 0.003 1 640 236 236 CYS CA C 65.358 0.260 1 641 236 236 CYS CB C 26.853 0.260 1 642 236 236 CYS N N 117.956 0.130 1 643 237 237 LEU H H 7.819 0.003 1 644 237 237 LEU CA C 57.516 0.260 1 645 237 237 LEU CB C 41.785 0.260 1 646 237 237 LEU N N 117.584 0.130 1 647 238 238 LEU H H 7.771 0.003 1 648 238 238 LEU CA C 57.834 0.260 1 649 238 238 LEU CB C 40.513 0.260 1 650 238 238 LEU N N 118.502 0.130 1 651 239 239 LEU H H 7.782 0.003 1 652 239 239 LEU CA C 57.548 0.260 1 653 239 239 LEU CB C 40.950 0.260 1 654 239 239 LEU N N 122.583 0.130 1 655 240 240 MET H H 7.820 0.003 1 656 240 240 MET CA C 58.877 0.260 1 657 240 240 MET CB C 32.404 0.260 1 658 240 240 MET N N 117.442 0.130 1 659 241 241 ASP H H 7.167 0.003 1 660 241 241 ASP CA C 55.701 0.260 1 661 241 241 ASP CB C 42.052 0.260 1 662 241 241 ASP N N 117.242 0.130 1 663 242 242 LYS H H 7.845 0.003 1 664 242 242 LYS N N 117.806 0.130 1 665 243 243 ARG H H 7.886 0.003 1 666 243 243 ARG CA C 57.460 0.260 1 667 243 243 ARG CB C 31.352 0.260 1 668 243 243 ARG N N 117.025 0.130 1 669 244 244 LYS H H 7.943 0.003 1 670 244 244 LYS N N 118.314 0.130 1 671 245 245 ASP H H 8.742 0.003 1 672 245 245 ASP CA C 53.789 0.260 1 673 245 245 ASP CB C 39.561 0.260 1 674 245 245 ASP N N 123.727 0.130 1 675 246 246 PRO CA C 64.458 0.260 1 676 246 246 PRO CB C 31.732 0.260 1 677 247 247 SER H H 8.040 0.003 1 678 247 247 SER CA C 59.896 0.260 1 679 247 247 SER CB C 62.853 0.260 1 680 247 247 SER N N 113.036 0.130 1 681 248 248 SER H H 7.583 0.003 1 682 248 248 SER CA C 58.557 0.260 1 683 248 248 SER CB C 63.917 0.260 1 684 248 248 SER N N 115.366 0.130 1 685 249 249 VAL H H 7.148 0.003 1 686 249 249 VAL CA C 62.955 0.260 1 687 249 249 VAL CB C 31.152 0.260 1 688 249 249 VAL N N 123.781 0.130 1 689 250 250 ASP H H 8.331 0.003 1 690 250 250 ASP CB C 41.081 0.260 1 691 250 250 ASP N N 129.965 0.130 1 692 251 251 ILE H H 8.397 0.003 1 693 251 251 ILE CA C 65.193 0.260 1 694 251 251 ILE CB C 37.476 0.260 1 695 251 251 ILE N N 126.440 0.130 1 696 252 252 LYS H H 7.763 0.003 1 697 252 252 LYS CA C 59.935 0.260 1 698 252 252 LYS CB C 30.339 0.260 1 699 252 252 LYS N N 117.945 0.130 1 700 253 253 LYS H H 7.144 0.003 1 701 253 253 LYS CA C 59.074 0.260 1 702 253 253 LYS CB C 31.814 0.260 1 703 253 253 LYS N N 118.046 0.130 1 704 254 254 VAL H H 8.110 0.003 1 705 254 254 VAL CA C 66.112 0.260 1 706 254 254 VAL CB C 30.693 0.260 1 707 254 254 VAL N N 121.913 0.130 1 708 255 255 LEU H H 8.299 0.003 1 709 255 255 LEU CA C 57.784 0.260 1 710 255 255 LEU CB C 41.248 0.260 1 711 255 255 LEU N N 121.378 0.130 1 712 256 256 LEU H H 8.131 0.003 1 713 256 256 LEU CA C 59.452 0.260 1 714 256 256 LEU CB C 40.285 0.260 1 715 256 256 LEU N N 119.186 0.130 1 716 259 259 ARG H H 8.503 0.003 1 717 259 259 ARG CA C 57.580 0.260 1 718 259 259 ARG CB C 29.614 0.260 1 719 259 259 ARG N N 117.764 0.130 1 720 260 260 LYS H H 7.634 0.003 1 721 260 260 LYS CA C 58.565 0.260 1 722 260 260 LYS CB C 31.110 0.260 1 723 260 260 LYS N N 119.699 0.130 1 724 261 261 PHE H H 8.136 0.003 1 725 261 261 PHE CA C 59.484 0.260 1 726 261 261 PHE CB C 40.608 0.260 1 727 261 261 PHE N N 113.096 0.130 1 728 262 262 ARG H H 7.363 0.003 1 729 262 262 ARG CA C 56.212 0.260 1 730 262 262 ARG CB C 30.872 0.260 1 731 262 262 ARG N N 120.292 0.130 1 732 263 263 MET H H 8.159 0.003 1 733 263 263 MET CA C 54.904 0.260 1 734 263 263 MET N N 121.836 0.130 1 735 264 264 GLY H H 8.759 0.003 1 736 264 264 GLY CA C 46.602 0.260 1 737 264 264 GLY N N 101.286 0.130 1 738 265 265 LEU H H 6.358 0.003 1 739 265 265 LEU CA C 55.389 0.260 1 740 265 265 LEU CB C 40.087 0.260 1 741 265 265 LEU N N 115.347 0.130 1 742 266 266 ILE H H 7.894 0.003 1 743 266 266 ILE CA C 64.132 0.260 1 744 266 266 ILE N N 115.975 0.130 1 745 267 267 GLN H H 8.565 0.003 1 746 267 267 GLN CA C 56.846 0.260 1 747 267 267 GLN CB C 32.973 0.260 1 748 267 267 GLN N N 126.456 0.130 1 749 268 268 THR H H 6.810 0.003 1 750 268 268 THR CA C 57.617 0.260 1 751 268 268 THR CB C 71.776 0.260 1 752 268 268 THR N N 108.068 0.130 1 753 269 269 ALA H H 8.532 0.003 1 754 269 269 ALA CA C 53.937 0.260 1 755 269 269 ALA CB C 16.763 0.260 1 756 269 269 ALA N N 123.990 0.130 1 757 270 270 ASP H H 7.750 0.003 1 758 270 270 ASP CA C 56.191 0.260 1 759 270 270 ASP CB C 39.474 0.260 1 760 270 270 ASP N N 116.623 0.130 1 761 271 271 GLN H H 7.705 0.003 1 762 271 271 GLN CA C 58.783 0.260 1 763 271 271 GLN CB C 27.321 0.260 1 764 271 271 GLN N N 120.229 0.130 1 765 272 272 LEU H H 7.172 0.003 1 766 272 272 LEU CA C 58.050 0.260 1 767 272 272 LEU CB C 40.603 0.260 1 768 272 272 LEU N N 122.980 0.130 1 769 273 273 ARG H H 7.836 0.003 1 770 273 273 ARG CA C 58.865 0.260 1 771 273 273 ARG CB C 28.385 0.260 1 772 273 273 ARG N N 121.558 0.130 1 773 274 274 PHE H H 8.124 0.003 1 774 274 274 PHE CA C 61.406 0.260 1 775 274 274 PHE CB C 39.083 0.260 1 776 274 274 PHE N N 117.968 0.130 1 777 275 275 SER H H 7.908 0.003 1 778 275 275 SER CB C 62.399 0.260 1 779 275 275 SER N N 116.310 0.130 1 780 276 276 TYR H H 7.823 0.003 1 781 276 276 TYR CA C 58.967 0.260 1 782 276 276 TYR N N 121.093 0.130 1 783 277 277 LEU H H 8.298 0.003 1 784 277 277 LEU CA C 57.391 0.260 1 785 277 277 LEU CB C 41.767 0.260 1 786 277 277 LEU N N 119.281 0.130 1 787 278 278 ALA H H 8.432 0.003 1 788 278 278 ALA CA C 54.779 0.260 1 789 278 278 ALA CB C 16.848 0.260 1 790 278 278 ALA N N 119.657 0.130 1 791 279 279 VAL H H 7.660 0.003 1 792 279 279 VAL CA C 66.120 0.260 1 793 279 279 VAL CB C 30.260 0.260 1 794 279 279 VAL N N 118.791 0.130 1 795 280 280 ILE H H 8.310 0.003 1 796 280 280 ILE CA C 65.622 0.260 1 797 280 280 ILE CB C 37.726 0.260 1 798 280 280 ILE N N 120.460 0.130 1 799 282 282 GLY H H 8.630 0.003 1 800 282 282 GLY CA C 47.218 0.260 1 801 282 282 GLY N N 109.146 0.130 1 802 283 283 ALA H H 8.462 0.003 1 803 283 283 ALA CA C 52.569 0.260 1 804 283 283 ALA CB C 18.299 0.260 1 805 283 283 ALA N N 124.945 0.130 1 806 284 284 LYS H H 7.544 0.003 1 807 284 284 LYS CA C 59.086 0.260 1 808 284 284 LYS CB C 32.108 0.260 1 809 284 284 LYS N N 116.119 0.130 1 810 285 285 PHE H H 7.472 0.003 1 811 285 285 PHE CA C 59.309 0.260 1 812 285 285 PHE CB C 39.150 0.260 1 813 285 285 PHE N N 118.058 0.130 1 814 286 286 ILE H H 7.889 0.003 1 815 286 286 ILE CA C 63.114 0.260 1 816 286 286 ILE CB C 36.242 0.260 1 817 286 286 ILE N N 119.271 0.130 1 818 288 288 GLY H H 7.461 0.003 1 819 288 288 GLY CA C 45.088 0.260 1 820 288 288 GLY N N 107.856 0.130 1 821 290 290 SER H H 8.200 0.003 1 822 290 290 SER CA C 59.365 0.260 1 823 290 290 SER CB C 62.715 0.260 1 824 290 290 SER N N 118.758 0.130 1 825 291 291 SER H H 8.356 0.003 1 826 291 291 SER CA C 59.601 0.260 1 827 291 291 SER CB C 62.847 0.260 1 828 291 291 SER N N 118.797 0.130 1 829 292 292 VAL CA C 62.630 0.260 1 830 292 292 VAL CB C 31.205 0.260 1 831 293 293 GLN H H 8.321 0.003 1 832 293 293 GLN CA C 54.796 0.260 1 833 293 293 GLN CB C 29.110 0.260 1 834 293 293 GLN N N 119.587 0.130 1 835 294 294 ASP H H 8.090 0.003 1 836 294 294 ASP CA C 54.513 0.260 1 837 294 294 ASP CB C 39.597 0.260 1 838 294 294 ASP N N 126.028 0.130 1 839 295 295 GLN H H 7.947 0.003 1 840 295 295 GLN CA C 60.010 0.260 1 841 295 295 GLN CB C 29.558 0.260 1 842 295 295 GLN N N 119.734 0.130 1 843 296 296 TRP H H 8.022 0.003 1 844 296 296 TRP CA C 57.482 0.260 1 845 296 296 TRP CB C 27.895 0.260 1 846 296 296 TRP N N 120.567 0.130 1 847 297 297 LYS H H 7.651 0.003 1 848 297 297 LYS CA C 57.704 0.260 1 849 297 297 LYS CB C 31.279 0.260 1 850 297 297 LYS N N 121.213 0.130 1 851 298 298 GLU H H 7.919 0.003 1 852 298 298 GLU CA C 59.173 0.260 1 853 298 298 GLU CB C 28.179 0.260 1 854 298 298 GLU N N 121.558 0.130 1 855 299 299 LEU H H 7.984 0.003 1 856 299 299 LEU CA C 54.967 0.260 1 857 299 299 LEU CB C 41.107 0.260 1 858 299 299 LEU N N 122.486 0.130 1 859 300 300 SER H H 7.940 0.003 1 860 300 300 SER CA C 58.603 0.260 1 861 300 300 SER CB C 63.277 0.260 1 862 300 300 SER N N 114.923 0.130 1 863 301 301 HIS H H 8.397 0.003 1 864 301 301 HIS CA C 56.236 0.260 1 865 301 301 HIS CB C 33.123 0.260 1 866 301 301 HIS N N 122.545 0.130 1 867 303 303 ASP H H 8.226 0.003 1 868 303 303 ASP CA C 54.218 0.260 1 869 303 303 ASP CB C 40.611 0.260 1 870 303 303 ASP N N 119.749 0.130 1 871 304 304 LEU H H 7.910 0.003 1 872 304 304 LEU CA C 54.534 0.260 1 873 304 304 LEU CB C 41.301 0.260 1 874 304 304 LEU N N 122.419 0.130 1 875 305 305 GLU H H 8.151 0.003 1 876 305 305 GLU CA C 54.050 0.260 1 877 305 305 GLU CB C 28.890 0.260 1 878 305 305 GLU N N 122.881 0.130 1 stop_ save_