data_7429 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone 1H and 15N Chemical Shift Assignments for the Phosphotyrosine Binding Domain of Insulin Receptor Substrate 1 in the Apo and Phosphopeptide Bound Forms ; _BMRB_accession_number 7429 _BMRB_flat_file_name bmr7429.str _Entry_type original _Submission_date 2008-09-18 _Accession_date 2008-09-18 _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 Stone Martin J. . 2 Jarymowycz Virginia A. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 98 "15N chemical shifts" 98 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2009-03-03 update BMRB 'complete entry citation' 2008-10-03 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 15959 'Apo Form' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Remote Changes in Dynamics of the Phosphotyrosine-Binding Domain of Insulin Receptor Substrate-1 Induced by Phosphopeptide Binding' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19053277 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Stone Martin J. . 2 Jarymowycz Virginia A. . stop_ _Journal_abbreviation Biochemistry _Journal_volume 47 _Journal_issue 50 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 13371 _Page_last 13382 _Year 2008 _Details . loop_ _Keyword 'insulin receptor substrate-1' IRS-1 'phosphotyrosine binding domain' 'PTB domain' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Phosphotyrosine-Binding Domain of Insulin Receptor Substrate-1 Monomer complex with Interleukin-4 Receptor Phosphopeptide' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Monomer $Phosphotyrosine-Binding_Domain_of_Insulin_Receptor_Substrate-1 Peptide $Interleukin-4_Receptor_Phosphopeptide 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_Phosphotyrosine-Binding_Domain_of_Insulin_Receptor_Substrate-1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Phosphotyrosine-Binding_Domain_of_Insulin_Receptor_Substrate-1 _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 111 _Mol_residue_sequence ; GPAFKEVWQVILKPKGLGQT KNLIGIYRLCLTSKTISFVK LNSEAAAVVLQLMNIRRCGH SENFFFIEVGRSAVTGPGEF WMQVDDSVVAQNMHETILEA MRAMSDEFRPR ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 157 GLY 2 158 PRO 3 159 ALA 4 160 PHE 5 161 LYS 6 162 GLU 7 163 VAL 8 164 TRP 9 165 GLN 10 166 VAL 11 167 ILE 12 168 LEU 13 169 LYS 14 170 PRO 15 171 LYS 16 172 GLY 17 173 LEU 18 174 GLY 19 175 GLN 20 176 THR 21 177 LYS 22 178 ASN 23 179 LEU 24 180 ILE 25 181 GLY 26 182 ILE 27 183 TYR 28 184 ARG 29 185 LEU 30 186 CYS 31 187 LEU 32 188 THR 33 189 SER 34 190 LYS 35 191 THR 36 192 ILE 37 193 SER 38 194 PHE 39 195 VAL 40 196 LYS 41 197 LEU 42 198 ASN 43 199 SER 44 200 GLU 45 201 ALA 46 202 ALA 47 203 ALA 48 204 VAL 49 205 VAL 50 206 LEU 51 207 GLN 52 208 LEU 53 209 MET 54 210 ASN 55 211 ILE 56 212 ARG 57 213 ARG 58 214 CYS 59 215 GLY 60 216 HIS 61 217 SER 62 218 GLU 63 219 ASN 64 220 PHE 65 221 PHE 66 222 PHE 67 223 ILE 68 224 GLU 69 225 VAL 70 226 GLY 71 227 ARG 72 228 SER 73 229 ALA 74 230 VAL 75 231 THR 76 232 GLY 77 233 PRO 78 234 GLY 79 235 GLU 80 236 PHE 81 237 TRP 82 238 MET 83 239 GLN 84 240 VAL 85 241 ASP 86 242 ASP 87 243 SER 88 244 VAL 89 245 VAL 90 246 ALA 91 247 GLN 92 248 ASN 93 249 MET 94 250 HIS 95 251 GLU 96 252 THR 97 253 ILE 98 254 LEU 99 255 GLU 100 256 ALA 101 257 MET 102 258 ARG 103 259 ALA 104 260 MET 105 261 SER 106 262 ASP 107 263 GLU 108 264 PHE 109 265 ARG 110 266 PRO 111 267 ARG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-05-12 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 15959 Phosphotyrosine-Binding_Domain_of_Insulin_Receptor_Substrate-1 100.00 111 100.00 100.00 1.60e-59 PDB 1IRS "Irs-1 Ptb Domain Complexed With A Il-4 Receptor Phosphopeptide, Nmr, Minimized Average Structure" 100.00 112 100.00 100.00 1.36e-59 PDB 1QQG "Crystal Structure Of The Ph-Ptb Targeting Region Of Irs-1" 100.00 264 100.00 100.00 6.23e-60 DBJ BAA11026 "IRS-1(COS) [Chlorocebus aethiops]" 100.00 1251 100.00 100.00 9.77e-62 DBJ BAC32308 "unnamed protein product [Mus musculus]" 100.00 1231 100.00 100.00 9.77e-62 DBJ BAE24991 "unnamed protein product [Mus musculus]" 100.00 1231 100.00 100.00 9.77e-62 DBJ BAG10207 "insulin receptor substrate 1 [synthetic construct]" 100.00 1242 100.00 100.00 9.77e-62 EMBL CAA41264 "IRS-1 [Rattus norvegicus]" 100.00 1235 100.00 100.00 9.77e-62 EMBL CAA49378 "insulin receptor substrate 1 [Mus musculus]" 100.00 1231 100.00 100.00 9.77e-62 GB AAA39335 "insulin receptor substrate-1 [Mus musculus]" 100.00 1233 100.00 100.00 9.77e-62 GB AAB21608 "hIRS-1 [Homo sapiens]" 100.00 1243 100.00 100.00 9.77e-62 GB AAB27175 "insulin receptor substrate-1 [Homo sapiens]" 100.00 1242 100.00 100.00 9.77e-62 GB AAH53895 "Insulin receptor substrate 1 [Homo sapiens]" 100.00 1242 100.00 100.00 9.77e-62 GB AAI56077 "Insulin receptor substrate 1 [synthetic construct]" 100.00 1231 100.00 100.00 9.77e-62 PRF 1712323A "insulin receptor" 100.00 1235 100.00 100.00 9.77e-62 REF NP_005535 "insulin receptor substrate 1 [Homo sapiens]" 100.00 1242 100.00 100.00 9.77e-62 REF NP_034700 "insulin receptor substrate 1 [Mus musculus]" 100.00 1231 100.00 100.00 9.77e-62 REF NP_037101 "insulin receptor substrate 1 [Rattus norvegicus]" 100.00 1235 100.00 100.00 9.77e-62 REF XP_001109882 "PREDICTED: insulin receptor substrate 1-like [Macaca mulatta]" 100.00 1252 100.00 100.00 9.77e-62 REF XP_001134743 "PREDICTED: insulin receptor substrate 1 isoform 1 [Pan troglodytes]" 100.00 1223 100.00 100.00 9.77e-62 SP P35568 "RecName: Full=Insulin receptor substrate 1; Short=IRS-1" 100.00 1242 100.00 100.00 9.77e-62 SP P35569 "RecName: Full=Insulin receptor substrate 1; Short=IRS-1" 100.00 1233 100.00 100.00 9.77e-62 SP P35570 "RecName: Full=Insulin receptor substrate 1; Short=IRS-1; AltName: Full=pp185" 100.00 1235 100.00 100.00 9.77e-62 SP Q28224 "RecName: Full=Insulin receptor substrate 1; Short=IRS-1" 100.00 1251 100.00 100.00 9.77e-62 stop_ save_ save_Interleukin-4_Receptor_Phosphopeptide _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Interleukin-4_Receptor_Phosphopeptide _Molecular_mass . _Mol_thiol_state 'not present' _Details . _Residue_count 111 _Mol_residue_sequence LVIAGNPAXRS loop_ _Residue_seq_code _Residue_label 1 LEU 2 VAL 3 ILE 4 ALA 5 GLY 6 ASN 7 PRO 8 ALA 9 PTR 10 ARG 11 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_PTR _Saveframe_category polymer_residue _Mol_type 'L-peptide linking' _Name_common O-PHOSPHOTYROSINE _BMRB_code . _PDB_code PTR _Standard_residue_derivative PTR _Molecular_mass 261.168 _Mol_paramagnetic . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Feb 15 20:35:21 2008 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C C C N 0 . ? CA CA C S 0 . ? CB CB C N 0 . ? CD1 CD1 C N 0 . ? CD2 CD2 C N 0 . ? CE1 CE1 C N 0 . ? CE2 CE2 C N 0 . ? CG CG C N 0 . ? CZ CZ C N 0 . ? H H H N 0 . ? HA HA H N 0 . ? HB2 HB2 H N 0 . ? HB3 HB3 H N 0 . ? HD1 HD1 H N 0 . ? HD2 HD2 H N 0 . ? HE1 HE1 H N 0 . ? HE2 HE2 H N 0 . ? HN2 HN2 H N 0 . ? HO2P HO2P H N 0 . ? HO3P HO3P H N 0 . ? HXT HXT H N 0 . ? N N N N 0 . ? O O O N 0 . ? O1P O1P O N 0 . ? O2P O2P O N 0 . ? O3P O3P O N 0 . ? OH OH O N 0 . ? OXT OXT O N 0 . ? P P P N 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 N CA ? ? SING N H ? ? SING N HN2 ? ? SING CA C ? ? SING CA CB ? ? SING CA HA ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HXT ? ? SING CB CG ? ? SING CB HB2 ? ? SING CB HB3 ? ? DOUB CG CD1 ? ? SING CG CD2 ? ? SING CD1 CE1 ? ? SING CD1 HD1 ? ? DOUB CD2 CE2 ? ? SING CD2 HD2 ? ? DOUB CE1 CZ ? ? SING CE1 HE1 ? ? SING CE2 CZ ? ? SING CE2 HE2 ? ? SING CZ OH ? ? SING OH P ? ? DOUB P O1P ? ? SING P O2P ? ? SING P O3P ? ? SING O2P HO2P ? ? SING O3P HO3P ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Phosphotyrosine-Binding_Domain_of_Insulin_Receptor_Substrate-1 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 $Phosphotyrosine-Binding_Domain_of_Insulin_Receptor_Substrate-1 'chemical synthesis' 'E. coli' Escherichia coli . pET30a stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_PTB_Domain_of_IRS-1_Bound_State _Saveframe_category sample _Sample_type solution _Details 'A complex between IRS-PTB and the IL-4 receptor peptide was formed by addition of peptide under the same buffer conditions to the protein to obtain a stoichiometery of 1:1.5 (protein:peptide).' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling 'Phosphotyrosine-Binding Domain of Insulin Receptor Substrate-1' 200 uM [U-15N] stop_ save_ ############################ # Computer software used # ############################ save_Felix _Saveframe_category software _Name FELIX _Version . loop_ _Vendor _Address _Electronic_address 'Accelrys Software Inc.' . . stop_ loop_ _Task processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_HNCACB_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $PTB_Domain_of_IRS-1_Bound_State save_ save_3D_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $PTB_Domain_of_IRS-1_Bound_State save_ ####################### # Sample conditions # ####################### save_PTB_Domain_of_IRS-1_Bound_Sample_Conditions _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 50 . mM pH 6.5 . pH pressure 1 . atm temperature 303 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_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 H 1 'methyl protons' ppm 0 external direct . . . 1.0 DSS N 15 'methyl protons' ppm 0 external 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_PTB_Domain_of_IRS-1_Bound _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D HNCACB' '3D CBCA(CO)NH' stop_ loop_ _Sample_label $PTB_Domain_of_IRS-1_Bound_State stop_ _Sample_conditions_label $PTB_Domain_of_IRS-1_Bound_Sample_Conditions _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name Monomer _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 1 159 3 ALA H H 8.165 0.002 1 2 159 3 ALA N N 123.601 0.059 1 3 160 4 PHE H H 7.793 0.002 1 4 160 4 PHE N N 118.585 0.059 1 5 161 5 LYS H H 8.548 0.002 1 6 161 5 LYS N N 123.983 0.059 1 7 162 6 GLU H H 7.606 0.002 1 8 162 6 GLU N N 118.002 0.059 1 9 163 7 VAL H H 7.774 0.002 1 10 163 7 VAL N N 120.341 0.059 1 11 164 8 TRP H H 8.874 0.002 1 12 164 8 TRP HE1 H 9.988 0.002 1 13 164 8 TRP N N 125.035 0.059 1 14 164 8 TRP NE1 N 129.178 0.059 1 15 165 9 GLN H H 9.038 0.002 1 16 165 9 GLN N N 123.886 0.059 1 17 166 10 VAL H H 9.346 0.002 1 18 166 10 VAL N N 119.264 0.059 1 19 167 11 ILE H H 8.649 0.002 1 20 167 11 ILE N N 119.719 0.059 1 21 168 12 LEU H H 9.51 0.002 1 22 168 12 LEU N N 130.5 0.059 1 23 169 13 LYS H H 8.716 0.002 1 24 169 13 LYS N N 123.46 0.059 1 25 171 15 LYS H H 8.006 0.002 1 26 171 15 LYS N N 122.099 0.059 1 27 173 17 LEU H H 9.327 0.002 1 28 173 17 LEU N N 127.181 0.059 1 29 174 18 GLY H H 7.902 0.002 1 30 174 18 GLY N N 105.943 0.059 1 31 175 19 GLN H H 7.255 0.002 1 32 175 19 GLN N N 117.487 0.059 1 33 176 20 THR H H 7.967 0.002 1 34 176 20 THR N N 112.516 0.059 1 35 177 21 LYS H H 8.321 0.002 1 36 177 21 LYS N N 116.637 0.059 1 37 178 22 ASN H H 7.55 0.002 1 38 178 22 ASN N N 117.811 0.059 1 39 179 23 LEU H H 8.618 0.002 1 40 179 23 LEU N N 123.784 0.059 1 41 180 24 ILE H H 7.17 0.002 1 42 180 24 ILE N N 114.877 0.059 1 43 181 25 GLY H H 8.514 0.002 1 44 181 25 GLY N N 112.853 0.059 1 45 182 26 ILE H H 8.392 0.002 1 46 182 26 ILE N N 121.609 0.059 1 47 183 27 TYR H H 9.281 0.002 1 48 183 27 TYR N N 127.774 0.059 1 49 184 28 ARG H H 9.443 0.002 1 50 184 28 ARG N N 118.441 0.059 1 51 185 29 LEU H H 9.572 0.002 1 52 185 29 LEU N N 128.335 0.059 1 53 186 30 CYS H H 8.913 0.002 1 54 186 30 CYS N N 123.947 0.059 1 55 187 31 LEU H H 9.135 0.002 1 56 187 31 LEU N N 131.125 0.059 1 57 188 32 THR H H 8.983 0.002 1 58 188 32 THR N N 118.289 0.059 1 59 189 33 SER H H 8.479 0.002 1 60 189 33 SER N N 109.475 0.059 1 61 191 35 THR H H 7.789 0.002 1 62 191 35 THR N N 110.458 0.059 1 63 192 36 ILE H H 8.927 0.002 1 64 192 36 ILE N N 116.975 0.059 1 65 193 37 SER H H 8.678 0.002 1 66 193 37 SER N N 118.913 0.059 1 67 194 38 PHE H H 8.385 0.002 1 68 194 38 PHE N N 120.757 0.059 1 69 195 39 VAL H H 9.397 0.002 1 70 195 39 VAL N N 125.299 0.059 1 71 196 40 LYS H H 9.53 0.002 1 72 196 40 LYS N N 131.684 0.059 1 73 197 41 LEU H H 7.883 0.002 1 74 197 41 LEU N N 123.345 0.059 1 75 198 42 ASN H H 8.569 0.002 1 76 198 42 ASN N N 116.111 0.059 1 77 199 43 SER H H 7.665 0.002 1 78 199 43 SER N N 113.267 0.059 1 79 200 44 GLU H H 8.441 0.002 1 80 200 44 GLU N N 120.664 0.059 1 81 201 45 ALA H H 7.978 0.002 1 82 201 45 ALA N N 122.765 0.059 1 83 202 46 ALA H H 8.671 0.002 1 84 202 46 ALA N N 124.187 0.059 1 85 203 47 ALA H H 9.005 0.002 1 86 203 47 ALA N N 126.766 0.059 1 87 204 48 VAL H H 7.386 0.002 1 88 204 48 VAL N N 113.967 0.059 1 89 205 49 VAL H H 8.362 0.002 1 90 205 49 VAL N N 128.1 0.059 1 91 206 50 LEU H H 9.414 0.002 1 92 206 50 LEU N N 126.604 0.059 1 93 207 51 GLN H H 9.081 0.002 1 94 207 51 GLN N N 122.582 0.059 1 95 208 52 LEU H H 8.503 0.002 1 96 208 52 LEU N N 125.236 0.059 1 97 209 53 MET H H 8.352 0.002 1 98 209 53 MET N N 112.719 0.059 1 99 211 55 ILE H H 7.62 0.002 1 100 211 55 ILE N N 120.749 0.059 1 101 212 56 ARG H H 9.277 0.002 1 102 212 56 ARG N N 127.6 0.059 1 103 216 60 HIS H H 8.014 0.002 1 104 216 60 HIS N N 112.643 0.059 1 105 217 61 SER H H 8.741 0.002 1 106 217 61 SER N N 115.671 0.059 1 107 218 62 GLU H H 9.31 0.002 1 108 218 62 GLU N N 125.588 0.059 1 109 219 63 ASN H H 8.545 0.002 1 110 219 63 ASN N N 118.682 0.059 1 111 220 64 PHE H H 8.63 0.002 1 112 220 64 PHE N N 116.88 0.059 1 113 221 65 PHE H H 9.359 0.002 1 114 221 65 PHE N N 122.612 0.059 1 115 225 69 VAL H H 9.718 0.002 1 116 225 69 VAL N N 122.991 0.059 1 117 227 71 ARG H H 8.363 0.002 1 118 227 71 ARG N N 114.906 0.059 1 119 228 72 SER H H 8.31 0.002 1 120 228 72 SER N N 112.637 0.059 1 121 229 73 ALA H H 7.395 0.002 1 122 229 73 ALA N N 122.534 0.059 1 123 230 74 VAL H H 8.926 0.002 1 124 230 74 VAL N N 122.738 0.059 1 125 231 75 THR H H 6.89 0.002 1 126 231 75 THR N N 106.556 0.059 1 127 232 76 GLY H H 7.645 0.002 1 128 232 76 GLY N N 109.518 0.059 1 129 234 78 GLY H H 8.005 0.002 1 130 234 78 GLY N N 107.145 0.059 1 131 235 79 GLU H H 8.631 0.002 1 132 235 79 GLU N N 116.647 0.059 1 133 236 80 PHE H H 8.962 0.002 1 134 236 80 PHE N N 117.84 0.059 1 135 237 81 TRP H H 10.224 0.002 1 136 237 81 TRP HE1 H 10.694 0.002 1 137 237 81 TRP N N 122.919 0.059 1 138 237 81 TRP NE1 N 132.301 0.059 1 139 238 82 MET H H 9.502 0.002 1 140 238 82 MET N N 119.981 0.059 1 141 239 83 GLN H H 9.542 0.002 1 142 239 83 GLN N N 124.055 0.059 1 143 240 84 VAL H H 8.633 0.002 1 144 240 84 VAL N N 118.925 0.059 1 145 241 85 ASP H H 8.499 0.002 1 146 241 85 ASP N N 116.784 0.059 1 147 242 86 ASP H H 7.194 0.002 1 148 242 86 ASP N N 109.402 0.059 1 149 243 87 SER H H 8.591 0.002 1 150 243 87 SER N N 114.171 0.059 1 151 244 88 VAL H H 8.105 0.002 1 152 244 88 VAL N N 126.566 0.059 1 153 245 89 VAL H H 8.376 0.002 1 154 245 89 VAL N N 121.837 0.059 1 155 246 90 ALA H H 7.186 0.002 1 156 246 90 ALA N N 120.765 0.059 1 157 247 91 GLN H H 7.527 0.002 1 158 247 91 GLN N N 115.705 0.059 1 159 248 92 ASN H H 8.24 0.002 1 160 248 92 ASN N N 119.299 0.059 1 161 249 93 MET H H 8.452 0.002 1 162 249 93 MET N N 123.394 0.059 1 163 250 94 HIS H H 7.092 0.002 1 164 250 94 HIS N N 118.198 0.059 1 165 251 95 GLU H H 8.32 0.002 1 166 251 95 GLU N N 116.633 0.059 1 167 252 96 THR H H 8.271 0.002 1 168 252 96 THR N N 116.703 0.059 1 169 253 97 ILE H H 8.507 0.002 1 170 253 97 ILE N N 124.632 0.059 1 171 254 98 LEU H H 8.435 0.002 1 172 254 98 LEU N N 121.252 0.059 1 173 255 99 GLU H H 7.817 0.002 1 174 255 99 GLU N N 119.068 0.059 1 175 256 100 ALA H H 7.652 0.002 1 176 256 100 ALA N N 123.162 0.059 1 177 257 101 MET H H 8.561 0.002 1 178 257 101 MET N N 118.708 0.059 1 179 258 102 ARG H H 8.322 0.002 1 180 258 102 ARG N N 121.182 0.059 1 181 259 103 ALA H H 8.106 0.002 1 182 259 103 ALA N N 121.358 0.059 1 183 260 104 MET H H 7.473 0.002 1 184 260 104 MET N N 116.443 0.059 1 185 261 105 SER H H 7.902 0.002 1 186 261 105 SER N N 114.801 0.059 1 187 262 106 ASP H H 8.115 0.002 1 188 262 106 ASP N N 121.994 0.059 1 189 263 107 GLU H H 7.876 0.002 1 190 263 107 GLU N N 119.508 0.059 1 191 264 108 PHE H H 7.852 0.002 1 192 264 108 PHE N N 118.49 0.059 1 193 265 109 ARG H H 7.702 0.002 1 194 265 109 ARG N N 123.552 0.059 1 195 267 111 ARG H H 7.986 0.002 1 196 267 111 ARG N N 126.749 0.059 1 stop_ save_