data_7426 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 7426 _Entry.Title ; Yersinia pseudotuberculosis type III secretion effector YopE. ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2008-07-17 _Entry.Accession_date 2008-07-17 _Entry.Last_release_date 2008-08-13 _Entry.Original_release_date 2008-08-13 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.8.116 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details 'Chemical shifts for the Yersinia pseudotuberculosis type III secretion effector YopE. Data are provided for the intact effector in the free state and associated with the chaperone SycE. Data are also provided for a truncated construct consisting of the n-terminal YopE effector domain.' _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Loren Rodgers . E. . 7426 2 Alicia Gamez . . . 7426 3 Roland Riek . . . 7426 4 Partho Ghosh . . . 7426 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 7426 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 84 7426 '15N chemical shifts' 193 7426 '1H chemical shifts' 193 7426 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2008-08-13 2008-07-17 original author . 7426 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 15878 'SycE-YopE complex' 7426 BMRB 7427 'n-terminal YopE effector domain' 7426 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 7426 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 18502763 _Citation.Full_citation . _Citation.Title 'The type III secretion chaperone SycE promotes a localized disorder-to-order transition in the natively unfolded effector YopE.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume 283 _Citation.Journal_issue 30 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 20857 _Citation.Page_last 20863 _Citation.Year 2008 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Loren Rodgers . E. . 7426 1 2 Alicia Gamez . . . 7426 1 3 Roland Riek . . . 7426 1 4 Partho Ghosh . . . 7426 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID effector 7426 1 plague 7426 1 SycE 7426 1 'type III secretion' 7426 1 yersinia 7426 1 YopE 7426 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 7426 _Assembly.ID 1 _Assembly.Name 'SycE-YopE complex' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details 'Heterotrimeric complex consisting of two SycE molecules and one YopE. In this study data are presented for YopE in the free and chaperone-associated states.' _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 YopE 1 $YopE A . yes native no no . . . 7426 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 1hy5 . . X-ray 2.25 'Structure of the YopE effector domain.' . 7426 1 yes PDB 1JYA . . X-ray 1.74 'Structure for the free SycE that is bound to YopE in this study.' . 7426 1 yes PDB 1L2W . . X-ray 2.00 'Structure for a fragment of the SycE-YopE complex.' 'Crystal structure of SycE bound to a YopE fragment consisting of the chaperone-binding domain.' 7426 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_YopE _Entity.Sf_category entity _Entity.Sf_framecode YopE _Entity.Entry_ID 7426 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name YopE _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MKISSFISTSLPLPTSVSGS SSVGEMSGRSVSQQTSDQYA NNLAGRTESPQGSSLASRII ERLSSVAHSVIGFIQRMFSE GSHKPVVTPAPTPAQMPSPT SFSDSIKQLAAETLPKYMQQ LNSLDAEMLQKNHDQFATGS GPLRGSITQCQGLMQFCGGE LQAEASAILNTPVCGIPFSQ WGTIGGAASAYVASGVDLTQ AANEIKGLAQQMQKLLSLML EHHHHHH ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 227 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state unknown _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 24052.1 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-28 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 15878 . YopE . . . . . 100.00 227 99.12 99.12 2.95e-161 . . . . 7426 1 2 no BMRB 7427 . YopE_effector_domain . . . . . 65.20 149 100.00 100.00 1.01e-103 . . . . 7426 1 3 no EMBL CAA68609 . "unnamed protein product [Yersinia pseudotuberculosis]" . . . . . 96.48 219 99.09 99.09 1.70e-153 . . . . 7426 1 4 no EMBL CAB54883 . "putative outer membrane virulence protein [Yersinia pestis CO92]" . . . . . 96.48 219 100.00 100.00 2.67e-155 . . . . 7426 1 5 no EMBL CAF25368 . "putative outer membrane virulence protein [Yersinia pseudotuberculosis IP 32953]" . . . . . 96.48 219 100.00 100.00 2.67e-155 . . . . 7426 1 6 no GB AAA27672 . "virulence determinant (yopE) [Yersinia pestis]" . . . . . 96.48 219 100.00 100.00 2.67e-155 . . . . 7426 1 7 no GB AAC62587 . "YopE [Yersinia pestis]" . . . . . 96.48 219 100.00 100.00 2.67e-155 . . . . 7426 1 8 no GB AAC69818 . "targeted effector [Yersinia pestis]" . . . . . 96.48 219 100.00 100.00 2.67e-155 . . . . 7426 1 9 no GB AAS58592 . "putative outer membrane virulence protein YopE [Yersinia pestis biovar Microtus str. 91001]" . . . . . 96.48 219 100.00 100.00 2.67e-155 . . . . 7426 1 10 no GB ABG16295 . "outer membrane virulence protein [Yersinia pestis Antiqua]" . . . . . 96.48 219 100.00 100.00 2.67e-155 . . . . 7426 1 11 no REF NP_395143 . "putative outer membrane virulence protein [Yersinia pestis CO92]" . . . . . 96.48 219 100.00 100.00 2.67e-155 . . . . 7426 1 12 no REF NP_857762 . "YopE [Yersinia pestis]" . . . . . 96.48 219 100.00 100.00 2.67e-155 . . . . 7426 1 13 no REF NP_857967 . "targeted effector [Yersinia pestis]" . . . . . 96.48 219 100.00 100.00 2.67e-155 . . . . 7426 1 14 no REF NP_995401 . "putative outer membrane virulence protein YopE [Yersinia pestis biovar Microtus str. 91001]" . . . . . 96.48 219 100.00 100.00 2.67e-155 . . . . 7426 1 15 no REF WP_002213405 . "outer membrane virulence protein YopE [Yersinia pestis]" . . . . . 67.84 154 99.35 100.00 9.09e-107 . . . . 7426 1 16 no SP P08008 . "RecName: Full=Outer membrane virulence protein YopE [Yersinia pseudotuberculosis IP 32953]" . . . . . 96.48 219 100.00 100.00 2.67e-155 . . . . 7426 1 17 no SP P31493 . "RecName: Full=Outer membrane virulence protein YopE [Yersinia pestis]" . . . . . 96.48 219 100.00 100.00 2.67e-155 . . . . 7426 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MET . 7426 1 2 . LYS . 7426 1 3 . ILE . 7426 1 4 . SER . 7426 1 5 . SER . 7426 1 6 . PHE . 7426 1 7 . ILE . 7426 1 8 . SER . 7426 1 9 . THR . 7426 1 10 . SER . 7426 1 11 . LEU . 7426 1 12 . PRO . 7426 1 13 . LEU . 7426 1 14 . PRO . 7426 1 15 . THR . 7426 1 16 . SER . 7426 1 17 . VAL . 7426 1 18 . SER . 7426 1 19 . GLY . 7426 1 20 . SER . 7426 1 21 . SER . 7426 1 22 . SER . 7426 1 23 . VAL . 7426 1 24 . GLY . 7426 1 25 . GLU . 7426 1 26 . MET . 7426 1 27 . SER . 7426 1 28 . GLY . 7426 1 29 . ARG . 7426 1 30 . SER . 7426 1 31 . VAL . 7426 1 32 . SER . 7426 1 33 . GLN . 7426 1 34 . GLN . 7426 1 35 . THR . 7426 1 36 . SER . 7426 1 37 . ASP . 7426 1 38 . GLN . 7426 1 39 . TYR . 7426 1 40 . ALA . 7426 1 41 . ASN . 7426 1 42 . ASN . 7426 1 43 . LEU . 7426 1 44 . ALA . 7426 1 45 . GLY . 7426 1 46 . ARG . 7426 1 47 . THR . 7426 1 48 . GLU . 7426 1 49 . SER . 7426 1 50 . PRO . 7426 1 51 . GLN . 7426 1 52 . GLY . 7426 1 53 . SER . 7426 1 54 . SER . 7426 1 55 . LEU . 7426 1 56 . ALA . 7426 1 57 . SER . 7426 1 58 . ARG . 7426 1 59 . ILE . 7426 1 60 . ILE . 7426 1 61 . GLU . 7426 1 62 . ARG . 7426 1 63 . LEU . 7426 1 64 . SER . 7426 1 65 . SER . 7426 1 66 . VAL . 7426 1 67 . ALA . 7426 1 68 . HIS . 7426 1 69 . SER . 7426 1 70 . VAL . 7426 1 71 . ILE . 7426 1 72 . GLY . 7426 1 73 . PHE . 7426 1 74 . ILE . 7426 1 75 . GLN . 7426 1 76 . ARG . 7426 1 77 . MET . 7426 1 78 . PHE . 7426 1 79 . SER . 7426 1 80 . GLU . 7426 1 81 . GLY . 7426 1 82 . SER . 7426 1 83 . HIS . 7426 1 84 . LYS . 7426 1 85 . PRO . 7426 1 86 . VAL . 7426 1 87 . VAL . 7426 1 88 . THR . 7426 1 89 . PRO . 7426 1 90 . ALA . 7426 1 91 . PRO . 7426 1 92 . THR . 7426 1 93 . PRO . 7426 1 94 . ALA . 7426 1 95 . GLN . 7426 1 96 . MET . 7426 1 97 . PRO . 7426 1 98 . SER . 7426 1 99 . PRO . 7426 1 100 . THR . 7426 1 101 . SER . 7426 1 102 . PHE . 7426 1 103 . SER . 7426 1 104 . ASP . 7426 1 105 . SER . 7426 1 106 . ILE . 7426 1 107 . LYS . 7426 1 108 . GLN . 7426 1 109 . LEU . 7426 1 110 . ALA . 7426 1 111 . ALA . 7426 1 112 . GLU . 7426 1 113 . THR . 7426 1 114 . LEU . 7426 1 115 . PRO . 7426 1 116 . LYS . 7426 1 117 . TYR . 7426 1 118 . MET . 7426 1 119 . GLN . 7426 1 120 . GLN . 7426 1 121 . LEU . 7426 1 122 . ASN . 7426 1 123 . SER . 7426 1 124 . LEU . 7426 1 125 . ASP . 7426 1 126 . ALA . 7426 1 127 . GLU . 7426 1 128 . MET . 7426 1 129 . LEU . 7426 1 130 . GLN . 7426 1 131 . LYS . 7426 1 132 . ASN . 7426 1 133 . HIS . 7426 1 134 . ASP . 7426 1 135 . GLN . 7426 1 136 . PHE . 7426 1 137 . ALA . 7426 1 138 . THR . 7426 1 139 . GLY . 7426 1 140 . SER . 7426 1 141 . GLY . 7426 1 142 . PRO . 7426 1 143 . LEU . 7426 1 144 . ARG . 7426 1 145 . GLY . 7426 1 146 . SER . 7426 1 147 . ILE . 7426 1 148 . THR . 7426 1 149 . GLN . 7426 1 150 . CYS . 7426 1 151 . GLN . 7426 1 152 . GLY . 7426 1 153 . LEU . 7426 1 154 . MET . 7426 1 155 . GLN . 7426 1 156 . PHE . 7426 1 157 . CYS . 7426 1 158 . GLY . 7426 1 159 . GLY . 7426 1 160 . GLU . 7426 1 161 . LEU . 7426 1 162 . GLN . 7426 1 163 . ALA . 7426 1 164 . GLU . 7426 1 165 . ALA . 7426 1 166 . SER . 7426 1 167 . ALA . 7426 1 168 . ILE . 7426 1 169 . LEU . 7426 1 170 . ASN . 7426 1 171 . THR . 7426 1 172 . PRO . 7426 1 173 . VAL . 7426 1 174 . CYS . 7426 1 175 . GLY . 7426 1 176 . ILE . 7426 1 177 . PRO . 7426 1 178 . PHE . 7426 1 179 . SER . 7426 1 180 . GLN . 7426 1 181 . TRP . 7426 1 182 . GLY . 7426 1 183 . THR . 7426 1 184 . ILE . 7426 1 185 . GLY . 7426 1 186 . GLY . 7426 1 187 . ALA . 7426 1 188 . ALA . 7426 1 189 . SER . 7426 1 190 . ALA . 7426 1 191 . TYR . 7426 1 192 . VAL . 7426 1 193 . ALA . 7426 1 194 . SER . 7426 1 195 . GLY . 7426 1 196 . VAL . 7426 1 197 . ASP . 7426 1 198 . LEU . 7426 1 199 . THR . 7426 1 200 . GLN . 7426 1 201 . ALA . 7426 1 202 . ALA . 7426 1 203 . ASN . 7426 1 204 . GLU . 7426 1 205 . ILE . 7426 1 206 . LYS . 7426 1 207 . GLY . 7426 1 208 . LEU . 7426 1 209 . ALA . 7426 1 210 . GLN . 7426 1 211 . GLN . 7426 1 212 . MET . 7426 1 213 . GLN . 7426 1 214 . LYS . 7426 1 215 . LEU . 7426 1 216 . LEU . 7426 1 217 . SER . 7426 1 218 . LEU . 7426 1 219 . MET . 7426 1 220 . LEU . 7426 1 221 . GLU . 7426 1 222 . HIS . 7426 1 223 . HIS . 7426 1 224 . HIS . 7426 1 225 . HIS . 7426 1 226 . HIS . 7426 1 227 . HIS . 7426 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 7426 1 . LYS 2 2 7426 1 . ILE 3 3 7426 1 . SER 4 4 7426 1 . SER 5 5 7426 1 . PHE 6 6 7426 1 . ILE 7 7 7426 1 . SER 8 8 7426 1 . THR 9 9 7426 1 . SER 10 10 7426 1 . LEU 11 11 7426 1 . PRO 12 12 7426 1 . LEU 13 13 7426 1 . PRO 14 14 7426 1 . THR 15 15 7426 1 . SER 16 16 7426 1 . VAL 17 17 7426 1 . SER 18 18 7426 1 . GLY 19 19 7426 1 . SER 20 20 7426 1 . SER 21 21 7426 1 . SER 22 22 7426 1 . VAL 23 23 7426 1 . GLY 24 24 7426 1 . GLU 25 25 7426 1 . MET 26 26 7426 1 . SER 27 27 7426 1 . GLY 28 28 7426 1 . ARG 29 29 7426 1 . SER 30 30 7426 1 . VAL 31 31 7426 1 . SER 32 32 7426 1 . GLN 33 33 7426 1 . GLN 34 34 7426 1 . THR 35 35 7426 1 . SER 36 36 7426 1 . ASP 37 37 7426 1 . GLN 38 38 7426 1 . TYR 39 39 7426 1 . ALA 40 40 7426 1 . ASN 41 41 7426 1 . ASN 42 42 7426 1 . LEU 43 43 7426 1 . ALA 44 44 7426 1 . GLY 45 45 7426 1 . ARG 46 46 7426 1 . THR 47 47 7426 1 . GLU 48 48 7426 1 . SER 49 49 7426 1 . PRO 50 50 7426 1 . GLN 51 51 7426 1 . GLY 52 52 7426 1 . SER 53 53 7426 1 . SER 54 54 7426 1 . LEU 55 55 7426 1 . ALA 56 56 7426 1 . SER 57 57 7426 1 . ARG 58 58 7426 1 . ILE 59 59 7426 1 . ILE 60 60 7426 1 . GLU 61 61 7426 1 . ARG 62 62 7426 1 . LEU 63 63 7426 1 . SER 64 64 7426 1 . SER 65 65 7426 1 . VAL 66 66 7426 1 . ALA 67 67 7426 1 . HIS 68 68 7426 1 . SER 69 69 7426 1 . VAL 70 70 7426 1 . ILE 71 71 7426 1 . GLY 72 72 7426 1 . PHE 73 73 7426 1 . ILE 74 74 7426 1 . GLN 75 75 7426 1 . ARG 76 76 7426 1 . MET 77 77 7426 1 . PHE 78 78 7426 1 . SER 79 79 7426 1 . GLU 80 80 7426 1 . GLY 81 81 7426 1 . SER 82 82 7426 1 . HIS 83 83 7426 1 . LYS 84 84 7426 1 . PRO 85 85 7426 1 . VAL 86 86 7426 1 . VAL 87 87 7426 1 . THR 88 88 7426 1 . PRO 89 89 7426 1 . ALA 90 90 7426 1 . PRO 91 91 7426 1 . THR 92 92 7426 1 . PRO 93 93 7426 1 . ALA 94 94 7426 1 . GLN 95 95 7426 1 . MET 96 96 7426 1 . PRO 97 97 7426 1 . SER 98 98 7426 1 . PRO 99 99 7426 1 . THR 100 100 7426 1 . SER 101 101 7426 1 . PHE 102 102 7426 1 . SER 103 103 7426 1 . ASP 104 104 7426 1 . SER 105 105 7426 1 . ILE 106 106 7426 1 . LYS 107 107 7426 1 . GLN 108 108 7426 1 . LEU 109 109 7426 1 . ALA 110 110 7426 1 . ALA 111 111 7426 1 . GLU 112 112 7426 1 . THR 113 113 7426 1 . LEU 114 114 7426 1 . PRO 115 115 7426 1 . LYS 116 116 7426 1 . TYR 117 117 7426 1 . MET 118 118 7426 1 . GLN 119 119 7426 1 . GLN 120 120 7426 1 . LEU 121 121 7426 1 . ASN 122 122 7426 1 . SER 123 123 7426 1 . LEU 124 124 7426 1 . ASP 125 125 7426 1 . ALA 126 126 7426 1 . GLU 127 127 7426 1 . MET 128 128 7426 1 . LEU 129 129 7426 1 . GLN 130 130 7426 1 . LYS 131 131 7426 1 . ASN 132 132 7426 1 . HIS 133 133 7426 1 . ASP 134 134 7426 1 . GLN 135 135 7426 1 . PHE 136 136 7426 1 . ALA 137 137 7426 1 . THR 138 138 7426 1 . GLY 139 139 7426 1 . SER 140 140 7426 1 . GLY 141 141 7426 1 . PRO 142 142 7426 1 . LEU 143 143 7426 1 . ARG 144 144 7426 1 . GLY 145 145 7426 1 . SER 146 146 7426 1 . ILE 147 147 7426 1 . THR 148 148 7426 1 . GLN 149 149 7426 1 . CYS 150 150 7426 1 . GLN 151 151 7426 1 . GLY 152 152 7426 1 . LEU 153 153 7426 1 . MET 154 154 7426 1 . GLN 155 155 7426 1 . PHE 156 156 7426 1 . CYS 157 157 7426 1 . GLY 158 158 7426 1 . GLY 159 159 7426 1 . GLU 160 160 7426 1 . LEU 161 161 7426 1 . GLN 162 162 7426 1 . ALA 163 163 7426 1 . GLU 164 164 7426 1 . ALA 165 165 7426 1 . SER 166 166 7426 1 . ALA 167 167 7426 1 . ILE 168 168 7426 1 . LEU 169 169 7426 1 . ASN 170 170 7426 1 . THR 171 171 7426 1 . PRO 172 172 7426 1 . VAL 173 173 7426 1 . CYS 174 174 7426 1 . GLY 175 175 7426 1 . ILE 176 176 7426 1 . PRO 177 177 7426 1 . PHE 178 178 7426 1 . SER 179 179 7426 1 . GLN 180 180 7426 1 . TRP 181 181 7426 1 . GLY 182 182 7426 1 . THR 183 183 7426 1 . ILE 184 184 7426 1 . GLY 185 185 7426 1 . GLY 186 186 7426 1 . ALA 187 187 7426 1 . ALA 188 188 7426 1 . SER 189 189 7426 1 . ALA 190 190 7426 1 . TYR 191 191 7426 1 . VAL 192 192 7426 1 . ALA 193 193 7426 1 . SER 194 194 7426 1 . GLY 195 195 7426 1 . VAL 196 196 7426 1 . ASP 197 197 7426 1 . LEU 198 198 7426 1 . THR 199 199 7426 1 . GLN 200 200 7426 1 . ALA 201 201 7426 1 . ALA 202 202 7426 1 . ASN 203 203 7426 1 . GLU 204 204 7426 1 . ILE 205 205 7426 1 . LYS 206 206 7426 1 . GLY 207 207 7426 1 . LEU 208 208 7426 1 . ALA 209 209 7426 1 . GLN 210 210 7426 1 . GLN 211 211 7426 1 . MET 212 212 7426 1 . GLN 213 213 7426 1 . LYS 214 214 7426 1 . LEU 215 215 7426 1 . LEU 216 216 7426 1 . SER 217 217 7426 1 . LEU 218 218 7426 1 . MET 219 219 7426 1 . LEU 220 220 7426 1 . GLU 221 221 7426 1 . HIS 222 222 7426 1 . HIS 223 223 7426 1 . HIS 224 224 7426 1 . HIS 225 225 7426 1 . HIS 226 226 7426 1 . HIS 227 227 7426 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 7426 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $YopE . 633 organism . 'Yersinia pseudotuberculosis' 'Yersinia pseudotuberculosis' . . Bacteria . Yersinia pseudotuberculosis 126 . . . . . . . . . . . . . . . . . . . . 7426 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 7426 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $YopE . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli K12 BL21 . . . . . . . . . . . . . . pET28b . . . . . . 7426 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_Free_YopE _Sample.Sf_category sample _Sample.Sf_framecode Free_YopE _Sample.Entry_ID 7426 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'Contains refolded YopE. Concentration given refers to an assumed monomer.' _Sample.Aggregate_sample_number 2 _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 YopE '[U-95% 13C; U-95% 15N; 90% 2H]' . . 1 $YopE . . . 0.08 0.2 mM . . . . 7426 1 2 D2O '[U-99.9% 2H]' . . . . . . 5 . . % . . . . 7426 1 3 H2O 'natural abundance' . . . . . . 95 . . % . . . . 7426 1 4 'sodium phosphate pH6.1' 'natural abundance' . . . . . . 45 . . mM . . . . 7426 1 stop_ save_ ####################### # Sample conditions # ####################### save_all_samples _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode all_samples _Sample_condition_list.Entry_ID 7426 _Sample_condition_list.ID 1 _Sample_condition_list.Details 'All samples were analyzed in the following conditions.' loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.1 . pH 7426 1 pressure 1 . atm 7426 1 temperature 298 . K 7426 1 stop_ save_ ############################ # Computer software used # ############################ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 7426 _Software.ID 1 _Software.Name XEASY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bartels et al.' . . 7426 1 'Keller and Wuthrich' . . 7426 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 7426 1 'chemical shift calculation' 7426 1 'data analysis' 7426 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Bruker_700 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_700 _NMR_spectrometer.Entry_ID 7426 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'A cryoprobe was used.' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 7426 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 'Bruker 700' Bruker Avance . 700 'A cryoprobe was used.' . . 7426 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 7426 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $Free_YopE isotropic . . 1 $all_samples . . . 1 $Bruker_700 . . . . . . . . . . . . . . . . 7426 1 2 '3D HNCA' no . . . . . . . . . . 1 $Free_YopE isotropic . . 1 $all_samples . . . 1 $Bruker_700 . . . . . . . . . . . . . . . . 7426 1 3 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $Free_YopE isotropic . . 1 $all_samples . . . 1 $Bruker_700 . . . . . . . . . . . . . . . . 7426 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 7426 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 water protons . . . . ppm 4.7 internal direct 1.0 . . . . . . . . . 7426 1 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_free_YopE_assignment _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode free_YopE_assignment _Assigned_chem_shift_list.Entry_ID 7426 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $all_samples _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_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' . . . 7426 1 2 '3D HNCA' . . . 7426 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_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.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 2 2 LYS CA C 13 56.322 . . . . . . . 2 LYS CA . 7426 1 2 . 1 1 3 3 ILE H H 1 8.173 . . . . . . . 3 ILE H . 7426 1 3 . 1 1 3 3 ILE CA C 13 61.11 . . . . . . . 3 ILE CA . 7426 1 4 . 1 1 3 3 ILE N N 15 124.259 . . . . . . . 3 ILE N . 7426 1 5 . 1 1 4 4 SER H H 1 8.305 . . . . . . . 4 SER H . 7426 1 6 . 1 1 4 4 SER CA C 13 58.258 . . . . . . . 4 SER CA . 7426 1 7 . 1 1 4 4 SER N N 15 120.818 . . . . . . . 4 SER N . 7426 1 8 . 1 1 5 5 SER H H 1 8.199 . . . . . . . 5 SER H . 7426 1 9 . 1 1 5 5 SER CA C 13 58.39 . . . . . . . 5 SER CA . 7426 1 10 . 1 1 5 5 SER N N 15 118.249 . . . . . . . 5 SER N . 7426 1 11 . 1 1 6 6 PHE H H 1 8.023 . . . . . . . 6 PHE H . 7426 1 12 . 1 1 6 6 PHE CA C 13 57.825 . . . . . . . 6 PHE CA . 7426 1 13 . 1 1 6 6 PHE N N 15 122.475 . . . . . . . 6 PHE N . 7426 1 14 . 1 1 7 7 ILE H H 1 7.806 . . . . . . . 7 ILE H . 7426 1 15 . 1 1 7 7 ILE CA C 13 60.83 . . . . . . . 7 ILE CA . 7426 1 16 . 1 1 7 7 ILE N N 15 123.499 . . . . . . . 7 ILE N . 7426 1 17 . 1 1 8 8 SER H H 1 8.177 . . . . . . . 8 SER H . 7426 1 18 . 1 1 8 8 SER CA C 13 58.244 . . . . . . . 8 SER CA . 7426 1 19 . 1 1 8 8 SER N N 15 120.373 . . . . . . . 8 SER N . 7426 1 20 . 1 1 9 9 THR H H 1 7.996 . . . . . . . 9 THR H . 7426 1 21 . 1 1 9 9 THR CA C 13 61.774 . . . . . . . 9 THR CA . 7426 1 22 . 1 1 9 9 THR N N 15 116.215 . . . . . . . 9 THR N . 7426 1 23 . 1 1 10 10 SER H H 1 8.08 . . . . . . . 10 SER H . 7426 1 24 . 1 1 10 10 SER CA C 13 58.244 . . . . . . . 10 SER CA . 7426 1 25 . 1 1 10 10 SER N N 15 118.234 . . . . . . . 10 SER N . 7426 1 26 . 1 1 11 11 LEU H H 1 8.086 . . . . . . . 11 LEU H . 7426 1 27 . 1 1 11 11 LEU CA C 13 52.968 . . . . . . . 11 LEU CA . 7426 1 28 . 1 1 11 11 LEU N N 15 125.452 . . . . . . . 11 LEU N . 7426 1 29 . 1 1 12 12 PRO CA C 13 62.962 . . . . . . . 12 PRO CA . 7426 1 30 . 1 1 13 13 LEU H H 1 8.116 . . . . . . . 13 LEU H . 7426 1 31 . 1 1 13 13 LEU CA C 13 52.898 . . . . . . . 13 LEU CA . 7426 1 32 . 1 1 13 13 LEU N N 15 124.104 . . . . . . . 13 LEU N . 7426 1 33 . 1 1 14 14 PRO CA C 13 63.276 . . . . . . . 14 PRO CA . 7426 1 34 . 1 1 15 15 THR H H 1 7.974 . . . . . . . 15 THR H . 7426 1 35 . 1 1 15 15 THR CA C 13 61.948 . . . . . . . 15 THR CA . 7426 1 36 . 1 1 15 15 THR N N 15 114.011 . . . . . . . 15 THR N . 7426 1 37 . 1 1 16 16 SER H H 1 8.08 . . . . . . . 16 SER H . 7426 1 38 . 1 1 16 16 SER CA C 13 58.279 . . . . . . . 16 SER CA . 7426 1 39 . 1 1 16 16 SER N N 15 118.553 . . . . . . . 16 SER N . 7426 1 40 . 1 1 17 17 VAL H H 1 7.996 . . . . . . . 17 VAL H . 7426 1 41 . 1 1 17 17 VAL CA C 13 62.403 . . . . . . . 17 VAL CA . 7426 1 42 . 1 1 17 17 VAL N N 15 121.845 . . . . . . . 17 VAL N . 7426 1 43 . 1 1 18 18 SER H H 1 8.206 . . . . . . . 18 SER H . 7426 1 44 . 1 1 18 18 SER CA C 13 58.524 . . . . . . . 18 SER CA . 7426 1 45 . 1 1 18 18 SER N N 15 119.522 . . . . . . . 18 SER N . 7426 1 46 . 1 1 19 19 GLY H H 1 8.255 . . . . . . . 19 GLY H . 7426 1 47 . 1 1 19 19 GLY CA C 13 45.07 . . . . . . . 19 GLY CA . 7426 1 48 . 1 1 19 19 GLY N N 15 111.626 . . . . . . . 19 GLY N . 7426 1 49 . 1 1 20 20 SER H H 1 8.058 . . . . . . . 20 SER H . 7426 1 50 . 1 1 20 20 SER CA C 13 58.594 . . . . . . . 20 SER CA . 7426 1 51 . 1 1 20 20 SER N N 15 115.974 . . . . . . . 20 SER N . 7426 1 52 . 1 1 21 21 SER H H 1 8.062 . . . . . . . 21 SER H . 7426 1 53 . 1 1 21 21 SER CA C 13 58.349 . . . . . . . 21 SER CA . 7426 1 54 . 1 1 21 21 SER N N 15 117.196 . . . . . . . 21 SER N . 7426 1 55 . 1 1 22 22 SER H H 1 8.016 . . . . . . . 22 SER H . 7426 1 56 . 1 1 22 22 SER CA C 13 58.382 . . . . . . . 22 SER CA . 7426 1 57 . 1 1 22 22 SER N N 15 119.166 . . . . . . . 22 SER N . 7426 1 58 . 1 1 23 23 VAL H H 1 7.939 . . . . . . . 23 VAL H . 7426 1 59 . 1 1 23 23 VAL CA C 13 62.793 . . . . . . . 23 VAL CA . 7426 1 60 . 1 1 23 23 VAL N N 15 121.599 . . . . . . . 23 VAL N . 7426 1 61 . 1 1 24 24 GLY H H 1 8.219 . . . . . . . 24 GLY H . 7426 1 62 . 1 1 24 24 GLY CA C 13 44.93 . . . . . . . 24 GLY CA . 7426 1 63 . 1 1 24 24 GLY N N 15 112.297 . . . . . . . 24 GLY N . 7426 1 64 . 1 1 25 25 GLU H H 1 8.08 . . . . . . . 25 GLU H . 7426 1 65 . 1 1 25 25 GLU CA C 13 56.81 . . . . . . . 25 GLU CA . 7426 1 66 . 1 1 25 25 GLU N N 15 121.293 . . . . . . . 25 GLU N . 7426 1 67 . 1 1 26 26 MET H H 1 8.269 . . . . . . . 26 MET H . 7426 1 68 . 1 1 26 26 MET CA C 13 55.623 . . . . . . . 26 MET CA . 7426 1 69 . 1 1 26 26 MET N N 15 121.542 . . . . . . . 26 MET N . 7426 1 70 . 1 1 27 27 SER H H 1 8.136 . . . . . . . 27 SER H . 7426 1 71 . 1 1 27 27 SER CA C 13 58.943 . . . . . . . 27 SER CA . 7426 1 72 . 1 1 27 27 SER N N 15 117.196 . . . . . . . 27 SER N . 7426 1 73 . 1 1 28 28 GLY H H 1 8.269 . . . . . . . 28 GLY H . 7426 1 74 . 1 1 28 28 GLY CA C 13 45.167 . . . . . . . 28 GLY CA . 7426 1 75 . 1 1 28 28 GLY N N 15 111.145 . . . . . . . 28 GLY N . 7426 1 76 . 1 1 29 29 ARG H H 1 7.876 . . . . . . . 29 ARG H . 7426 1 77 . 1 1 29 29 ARG CA C 13 56.043 . . . . . . . 29 ARG CA . 7426 1 78 . 1 1 29 29 ARG N N 15 120.812 . . . . . . . 29 ARG N . 7426 1 79 . 1 1 30 30 SER H H 1 8.213 . . . . . . . 30 SER H . 7426 1 80 . 1 1 30 30 SER CA C 13 58.279 . . . . . . . 30 SER CA . 7426 1 81 . 1 1 30 30 SER N N 15 117.683 . . . . . . . 30 SER N . 7426 1 82 . 1 1 31 31 VAL H H 1 8.03 . . . . . . . 31 VAL H . 7426 1 83 . 1 1 31 31 VAL CA C 13 58.244 . . . . . . . 31 VAL CA . 7426 1 84 . 1 1 31 31 VAL N N 15 122.15 . . . . . . . 31 VAL N . 7426 1 85 . 1 1 32 32 SER H H 1 8.164 . . . . . . . 32 SER H . 7426 1 86 . 1 1 32 32 SER CA C 13 62.598 . . . . . . . 32 SER CA . 7426 1 87 . 1 1 32 32 SER N N 15 119.214 . . . . . . . 32 SER N . 7426 1 88 . 1 1 33 33 GLN H H 1 8.199 . . . . . . . 33 GLN H . 7426 1 89 . 1 1 33 33 GLN CA C 13 56.043 . . . . . . . 33 GLN CA . 7426 1 90 . 1 1 33 33 GLN N N 15 122.818 . . . . . . . 33 GLN N . 7426 1 91 . 1 1 34 34 GLN H H 1 8.207 . . . . . . . 34 GLN H . 7426 1 92 . 1 1 34 34 GLN CA C 13 56.043 . . . . . . . 34 GLN CA . 7426 1 93 . 1 1 34 34 GLN N N 15 122.903 . . . . . . . 34 GLN N . 7426 1 94 . 1 1 35 35 THR H H 1 8.044 . . . . . . . 35 THR H . 7426 1 95 . 1 1 35 35 THR CA C 13 62.123 . . . . . . . 35 THR CA . 7426 1 96 . 1 1 35 35 THR N N 15 115.408 . . . . . . . 35 THR N . 7426 1 97 . 1 1 36 36 SER H H 1 8.177 . . . . . . . 36 SER H . 7426 1 98 . 1 1 36 36 SER CA C 13 58.873 . . . . . . . 36 SER CA . 7426 1 99 . 1 1 36 36 SER N N 15 117.99 . . . . . . . 36 SER N . 7426 1 100 . 1 1 37 37 ASP H H 1 8.192 . . . . . . . 37 ASP H . 7426 1 101 . 1 1 37 37 ASP CA C 13 54.68 . . . . . . . 37 ASP CA . 7426 1 102 . 1 1 37 37 ASP N N 15 122.825 . . . . . . . 37 ASP N . 7426 1 103 . 1 1 38 38 GLN H H 1 8.037 . . . . . . . 38 GLN H . 7426 1 104 . 1 1 38 38 GLN CA C 13 56.672 . . . . . . . 38 GLN CA . 7426 1 105 . 1 1 38 38 GLN N N 15 120.56 . . . . . . . 38 GLN N . 7426 1 106 . 1 1 39 39 TYR H H 1 7.904 . . . . . . . 39 TYR H . 7426 1 107 . 1 1 39 39 TYR CA C 13 58.209 . . . . . . . 39 TYR CA . 7426 1 108 . 1 1 39 39 TYR N N 15 120.376 . . . . . . . 39 TYR N . 7426 1 109 . 1 1 40 40 ALA H H 1 7.984 . . . . . . . 40 ALA H . 7426 1 110 . 1 1 40 40 ALA CA C 13 52.898 . . . . . . . 40 ALA CA . 7426 1 111 . 1 1 40 40 ALA N N 15 125.699 . . . . . . . 40 ALA N . 7426 1 112 . 1 1 41 41 ASN H H 1 8.072 . . . . . . . 41 ASN H . 7426 1 113 . 1 1 41 41 ASN CA C 13 53.492 . . . . . . . 41 ASN CA . 7426 1 114 . 1 1 41 41 ASN N N 15 117.562 . . . . . . . 41 ASN N . 7426 1 115 . 1 1 42 42 ASN H H 1 8.101 . . . . . . . 42 ASN H . 7426 1 116 . 1 1 42 42 ASN CA C 13 58.349 . . . . . . . 42 ASN CA . 7426 1 117 . 1 1 42 42 ASN N N 15 119.212 . . . . . . . 42 ASN N . 7426 1 118 . 1 1 43 43 LEU H H 1 7.954 . . . . . . . 43 LEU H . 7426 1 119 . 1 1 43 43 LEU CA C 13 55.519 . . . . . . . 43 LEU CA . 7426 1 120 . 1 1 43 43 LEU N N 15 122.455 . . . . . . . 43 LEU N . 7426 1 121 . 1 1 44 44 ALA H H 1 7.932 . . . . . . . 44 ALA H . 7426 1 122 . 1 1 44 44 ALA CA C 13 52.723 . . . . . . . 44 ALA CA . 7426 1 123 . 1 1 44 44 ALA N N 15 123.805 . . . . . . . 44 ALA N . 7426 1 124 . 1 1 45 45 GLY H H 1 8.073 . . . . . . . 45 GLY H . 7426 1 125 . 1 1 45 45 GLY CA C 13 45.105 . . . . . . . 45 GLY CA . 7426 1 126 . 1 1 45 45 GLY N N 15 108.08 . . . . . . . 45 GLY N . 7426 1 127 . 1 1 46 46 ARG H H 1 7.89 . . . . . . . 46 ARG H . 7426 1 128 . 1 1 46 46 ARG CA C 13 56.043 . . . . . . . 46 ARG CA . 7426 1 129 . 1 1 46 46 ARG N N 15 120.684 . . . . . . . 46 ARG N . 7426 1 130 . 1 1 47 47 THR H H 1 8.058 . . . . . . . 47 THR H . 7426 1 131 . 1 1 47 47 THR CA C 13 62.088 . . . . . . . 47 THR CA . 7426 1 132 . 1 1 47 47 THR N N 15 116.034 . . . . . . . 47 THR N . 7426 1 133 . 1 1 48 48 GLU H H 1 8.283 . . . . . . . 48 GLU H . 7426 1 134 . 1 1 48 48 GLU CA C 13 56.148 . . . . . . . 48 GLU CA . 7426 1 135 . 1 1 48 48 GLU N N 15 123.864 . . . . . . . 48 GLU N . 7426 1 136 . 1 1 49 49 SER H H 1 8.255 . . . . . . . 49 SER H . 7426 1 137 . 1 1 49 49 SER CA C 13 56.183 . . . . . . . 49 SER CA . 7426 1 138 . 1 1 49 49 SER N N 15 118.849 . . . . . . . 49 SER N . 7426 1 139 . 1 1 50 50 PRO CA C 13 63.661 . . . . . . . 50 PRO CA . 7426 1 140 . 1 1 51 51 GLN H H 1 8.314 . . . . . . . 51 GLN H . 7426 1 141 . 1 1 51 51 GLN CA C 13 56.113 . . . . . . . 51 GLN CA . 7426 1 142 . 1 1 51 51 GLN N N 15 120.805 . . . . . . . 51 GLN N . 7426 1 143 . 1 1 52 52 GLY H H 1 8.234 . . . . . . . 52 GLY H . 7426 1 144 . 1 1 52 52 GLY CA C 13 44.895 . . . . . . . 52 GLY CA . 7426 1 145 . 1 1 52 52 GLY N N 15 110.587 . . . . . . . 52 GLY N . 7426 1 146 . 1 1 53 53 SER H H 1 8.051 . . . . . . . 53 SER H . 7426 1 147 . 1 1 53 53 SER CA C 13 58.384 . . . . . . . 53 SER CA . 7426 1 148 . 1 1 53 53 SER N N 15 116.032 . . . . . . . 53 SER N . 7426 1 149 . 1 1 54 54 SER H H 1 8.092 . . . . . . . 54 SER H . 7426 1 150 . 1 1 54 54 SER CA C 13 58.314 . . . . . . . 54 SER CA . 7426 1 151 . 1 1 54 54 SER N N 15 118.788 . . . . . . . 54 SER N . 7426 1 152 . 1 1 55 55 LEU H H 1 7.813 . . . . . . . 55 LEU H . 7426 1 153 . 1 1 55 55 LEU CA C 13 52.863 . . . . . . . 55 LEU CA . 7426 1 154 . 1 1 55 55 LEU N N 15 124.479 . . . . . . . 55 LEU N . 7426 1 155 . 1 1 56 56 ALA H H 1 8.066 . . . . . . . 56 ALA H . 7426 1 156 . 1 1 56 56 ALA CA C 13 53.352 . . . . . . . 56 ALA CA . 7426 1 157 . 1 1 56 56 ALA N N 15 117.5 . . . . . . . 56 ALA N . 7426 1 158 . 1 1 59 59 ILE H H 1 7.805 . . . . . . . 59 ILE H . 7426 1 159 . 1 1 59 59 ILE CA C 13 60.9 . . . . . . . 59 ILE CA . 7426 1 160 . 1 1 59 59 ILE N N 15 123.575 . . . . . . . 59 ILE N . 7426 1 161 . 1 1 60 60 ILE H H 1 7.806 . . . . . . . 60 ILE H . 7426 1 162 . 1 1 60 60 ILE CA C 13 60.859 . . . . . . . 60 ILE CA . 7426 1 163 . 1 1 60 60 ILE N N 15 123.601 . . . . . . . 60 ILE N . 7426 1 164 . 1 1 61 61 GLU H H 1 8.282 . . . . . . . 61 GLU H . 7426 1 165 . 1 1 61 61 GLU CA C 13 58.139 . . . . . . . 61 GLU CA . 7426 1 166 . 1 1 61 61 GLU N N 15 121.237 . . . . . . . 61 GLU N . 7426 1 167 . 1 1 64 64 SER CA C 13 58.319 . . . . . . . 64 SER CA . 7426 1 168 . 1 1 65 65 SER H H 1 8.199 . . . . . . . 65 SER H . 7426 1 169 . 1 1 65 65 SER CA C 13 58.349 . . . . . . . 65 SER CA . 7426 1 170 . 1 1 65 65 SER N N 15 118.249 . . . . . . . 65 SER N . 7426 1 171 . 1 1 66 66 VAL H H 1 8.002 . . . . . . . 66 VAL H . 7426 1 172 . 1 1 66 66 VAL CA C 13 62.438 . . . . . . . 66 VAL CA . 7426 1 173 . 1 1 66 66 VAL N N 15 121.865 . . . . . . . 66 VAL N . 7426 1 174 . 1 1 67 67 ALA H H 1 8.402 . . . . . . . 67 ALA H . 7426 1 175 . 1 1 67 67 ALA CA C 13 53.317 . . . . . . . 67 ALA CA . 7426 1 176 . 1 1 67 67 ALA N N 15 123.371 . . . . . . . 67 ALA N . 7426 1 177 . 1 1 72 72 GLY H H 1 8.254 . . . . . . . 72 GLY H . 7426 1 178 . 1 1 72 72 GLY CA C 13 45.245 . . . . . . . 72 GLY CA . 7426 1 179 . 1 1 72 72 GLY N N 15 110.285 . . . . . . . 72 GLY N . 7426 1 180 . 1 1 75 75 GLN H H 1 8.444 . . . . . . . 75 GLN H . 7426 1 181 . 1 1 75 75 GLN CA C 13 55.108 . . . . . . . 75 GLN CA . 7426 1 182 . 1 1 75 75 GLN N N 15 121.102 . . . . . . . 75 GLN N . 7426 1 183 . 1 1 76 76 ARG H H 1 7.954 . . . . . . . 76 ARG H . 7426 1 184 . 1 1 76 76 ARG CA C 13 56.881 . . . . . . . 76 ARG CA . 7426 1 185 . 1 1 76 76 ARG N N 15 122.455 . . . . . . . 76 ARG N . 7426 1 186 . 1 1 77 77 MET H H 1 7.711 . . . . . . . 77 MET H . 7426 1 187 . 1 1 77 77 MET CA C 13 57.775 . . . . . . . 77 MET CA . 7426 1 188 . 1 1 77 77 MET N N 15 120.438 . . . . . . . 77 MET N . 7426 1 189 . 1 1 79 79 SER H H 1 7.478 . . . . . . . 79 SER H . 7426 1 190 . 1 1 79 79 SER N N 15 115.431 . . . . . . . 79 SER N . 7426 1 191 . 1 1 80 80 GLU H H 1 8.227 . . . . . . . 80 GLU H . 7426 1 192 . 1 1 80 80 GLU N N 15 122.821 . . . . . . . 80 GLU N . 7426 1 193 . 1 1 81 81 GLY H H 1 8.192 . . . . . . . 81 GLY H . 7426 1 194 . 1 1 81 81 GLY CA C 13 45.245 . . . . . . . 81 GLY CA . 7426 1 195 . 1 1 81 81 GLY N N 15 109.729 . . . . . . . 81 GLY N . 7426 1 196 . 1 1 82 82 SER H H 1 7.947 . . . . . . . 82 SER H . 7426 1 197 . 1 1 82 82 SER CA C 13 58.559 . . . . . . . 82 SER CA . 7426 1 198 . 1 1 82 82 SER N N 15 115.667 . . . . . . . 82 SER N . 7426 1 199 . 1 1 83 83 HIS H H 1 8.24 . . . . . . . 83 HIS H . 7426 1 200 . 1 1 83 83 HIS CA C 13 56.078 . . . . . . . 83 HIS CA . 7426 1 201 . 1 1 83 83 HIS N N 15 121.766 . . . . . . . 83 HIS N . 7426 1 202 . 1 1 84 84 LYS H H 1 8.072 . . . . . . . 84 LYS H . 7426 1 203 . 1 1 84 84 LYS CA C 13 57.231 . . . . . . . 84 LYS CA . 7426 1 204 . 1 1 84 84 LYS N N 15 125.814 . . . . . . . 84 LYS N . 7426 1 205 . 1 1 85 85 PRO CA C 13 63.206 . . . . . . . 85 PRO CA . 7426 1 206 . 1 1 86 86 VAL H H 1 8.129 . . . . . . . 86 VAL H . 7426 1 207 . 1 1 86 86 VAL CA C 13 62.577 . . . . . . . 86 VAL CA . 7426 1 208 . 1 1 86 86 VAL N N 15 121.78 . . . . . . . 86 VAL N . 7426 1 209 . 1 1 87 87 VAL H H 1 8.093 . . . . . . . 87 VAL H . 7426 1 210 . 1 1 87 87 VAL CA C 13 62.018 . . . . . . . 87 VAL CA . 7426 1 211 . 1 1 87 87 VAL N N 15 125.454 . . . . . . . 87 VAL N . 7426 1 212 . 1 1 88 88 THR H H 1 8.194 . . . . . . . 88 THR H . 7426 1 213 . 1 1 88 88 THR CA C 13 59.992 . . . . . . . 88 THR CA . 7426 1 214 . 1 1 88 88 THR N N 15 122.822 . . . . . . . 88 THR N . 7426 1 215 . 1 1 89 89 PRO CA C 13 62.962 . . . . . . . 89 PRO CA . 7426 1 216 . 1 1 90 90 ALA H H 1 8.36 . . . . . . . 90 ALA H . 7426 1 217 . 1 1 90 90 ALA CA C 13 50.103 . . . . . . . 90 ALA CA . 7426 1 218 . 1 1 90 90 ALA N N 15 125.821 . . . . . . . 90 ALA N . 7426 1 219 . 1 1 91 91 PRO CA C 13 63.102 . . . . . . . 91 PRO CA . 7426 1 220 . 1 1 92 92 THR H H 1 8.118 . . . . . . . 92 THR H . 7426 1 221 . 1 1 92 92 THR CA C 13 59.887 . . . . . . . 92 THR CA . 7426 1 222 . 1 1 92 92 THR N N 15 117.386 . . . . . . . 92 THR N . 7426 1 223 . 1 1 93 93 PRO CA C 13 63.416 . . . . . . . 93 PRO CA . 7426 1 224 . 1 1 94 94 ALA H H 1 8.135 . . . . . . . 94 ALA H . 7426 1 225 . 1 1 94 94 ALA CA C 13 52.478 . . . . . . . 94 ALA CA . 7426 1 226 . 1 1 94 94 ALA N N 15 124.226 . . . . . . . 94 ALA N . 7426 1 227 . 1 1 95 95 GLN H H 1 8.079 . . . . . . . 95 GLN H . 7426 1 228 . 1 1 95 95 GLN CA C 13 55.414 . . . . . . . 95 GLN CA . 7426 1 229 . 1 1 95 95 GLN N N 15 119.581 . . . . . . . 95 GLN N . 7426 1 230 . 1 1 96 96 MET H H 1 8.191 . . . . . . . 96 MET H . 7426 1 231 . 1 1 96 96 MET CA C 13 53.142 . . . . . . . 96 MET CA . 7426 1 232 . 1 1 96 96 MET N N 15 123.675 . . . . . . . 96 MET N . 7426 1 233 . 1 1 97 97 PRO CA C 13 62.956 . . . . . . . 97 PRO CA . 7426 1 234 . 1 1 98 98 SER H H 1 8.304 . . . . . . . 98 SER H . 7426 1 235 . 1 1 98 98 SER CA C 13 56.322 . . . . . . . 98 SER CA . 7426 1 236 . 1 1 98 98 SER N N 15 118.051 . . . . . . . 98 SER N . 7426 1 237 . 1 1 100 100 THR H H 1 8.044 . . . . . . . 100 THR H . 7426 1 238 . 1 1 100 100 THR N N 15 114.017 . . . . . . . 100 THR N . 7426 1 239 . 1 1 101 101 SER H H 1 8.256 . . . . . . . 101 SER H . 7426 1 240 . 1 1 101 101 SER N N 15 119.092 . . . . . . . 101 SER N . 7426 1 241 . 1 1 102 102 PHE H H 1 8.443 . . . . . . . 102 PHE H . 7426 1 242 . 1 1 102 102 PHE N N 15 124.544 . . . . . . . 102 PHE N . 7426 1 243 . 1 1 103 103 SER H H 1 8.269 . . . . . . . 103 SER H . 7426 1 244 . 1 1 103 103 SER N N 15 114.937 . . . . . . . 103 SER N . 7426 1 245 . 1 1 104 104 ASP H H 1 7.953 . . . . . . . 104 ASP H . 7426 1 246 . 1 1 104 104 ASP N N 15 121.479 . . . . . . . 104 ASP N . 7426 1 247 . 1 1 105 105 SER H H 1 7.771 . . . . . . . 105 SER H . 7426 1 248 . 1 1 105 105 SER N N 15 117.745 . . . . . . . 105 SER N . 7426 1 249 . 1 1 106 106 ILE H H 1 7.463 . . . . . . . 106 ILE H . 7426 1 250 . 1 1 106 106 ILE N N 15 124.526 . . . . . . . 106 ILE N . 7426 1 251 . 1 1 107 107 LYS H H 1 7.827 . . . . . . . 107 LYS H . 7426 1 252 . 1 1 107 107 LYS N N 15 120.991 . . . . . . . 107 LYS N . 7426 1 253 . 1 1 108 108 GLN H H 1 7.876 . . . . . . . 108 GLN H . 7426 1 254 . 1 1 108 108 GLN N N 15 119.094 . . . . . . . 108 GLN N . 7426 1 255 . 1 1 109 109 LEU H H 1 7.645 . . . . . . . 109 LEU H . 7426 1 256 . 1 1 109 109 LEU N N 15 120.189 . . . . . . . 109 LEU N . 7426 1 257 . 1 1 110 110 ALA H H 1 8.115 . . . . . . . 110 ALA H . 7426 1 258 . 1 1 110 110 ALA N N 15 124.721 . . . . . . . 110 ALA N . 7426 1 259 . 1 1 111 111 ALA H H 1 8.276 . . . . . . . 111 ALA H . 7426 1 260 . 1 1 111 111 ALA N N 15 120.385 . . . . . . . 111 ALA N . 7426 1 261 . 1 1 112 112 GLU H H 1 7.365 . . . . . . . 112 GLU H . 7426 1 262 . 1 1 112 112 GLU N N 15 113.889 . . . . . . . 112 GLU N . 7426 1 263 . 1 1 113 113 THR H H 1 7.736 . . . . . . . 113 THR H . 7426 1 264 . 1 1 113 113 THR N N 15 110.649 . . . . . . . 113 THR N . 7426 1 265 . 1 1 114 114 LEU H H 1 8.612 . . . . . . . 114 LEU H . 7426 1 266 . 1 1 114 114 LEU N N 15 122.579 . . . . . . . 114 LEU N . 7426 1 267 . 1 1 116 116 LYS H H 1 6.923 . . . . . . . 116 LYS H . 7426 1 268 . 1 1 116 116 LYS N N 15 116.766 . . . . . . . 116 LYS N . 7426 1 269 . 1 1 117 117 TYR H H 1 7.112 . . . . . . . 117 TYR H . 7426 1 270 . 1 1 117 117 TYR N N 15 119.516 . . . . . . . 117 TYR N . 7426 1 271 . 1 1 118 118 MET H H 1 8.927 . . . . . . . 118 MET H . 7426 1 272 . 1 1 118 118 MET N N 15 118.784 . . . . . . . 118 MET N . 7426 1 273 . 1 1 119 119 GLN H H 1 7.505 . . . . . . . 119 GLN H . 7426 1 274 . 1 1 119 119 GLN N N 15 117.686 . . . . . . . 119 GLN N . 7426 1 275 . 1 1 120 120 GLN H H 1 7.337 . . . . . . . 120 GLN H . 7426 1 276 . 1 1 120 120 GLN N N 15 117.499 . . . . . . . 120 GLN N . 7426 1 277 . 1 1 121 121 LEU H H 1 8.086 . . . . . . . 121 LEU H . 7426 1 278 . 1 1 121 121 LEU N N 15 118.785 . . . . . . . 121 LEU N . 7426 1 279 . 1 1 122 122 ASN H H 1 7.799 . . . . . . . 122 ASN H . 7426 1 280 . 1 1 122 122 ASN N N 15 114.994 . . . . . . . 122 ASN N . 7426 1 281 . 1 1 123 123 SER H H 1 7.211 . . . . . . . 123 SER H . 7426 1 282 . 1 1 123 123 SER N N 15 112.181 . . . . . . . 123 SER N . 7426 1 283 . 1 1 124 124 LEU H H 1 7.014 . . . . . . . 124 LEU H . 7426 1 284 . 1 1 124 124 LEU N N 15 121.908 . . . . . . . 124 LEU N . 7426 1 285 . 1 1 125 125 ASP H H 1 6.902 . . . . . . . 125 ASP H . 7426 1 286 . 1 1 125 125 ASP N N 15 119.208 . . . . . . . 125 ASP N . 7426 1 287 . 1 1 126 126 ALA H H 1 8.64 . . . . . . . 126 ALA H . 7426 1 288 . 1 1 126 126 ALA N N 15 121.478 . . . . . . . 126 ALA N . 7426 1 289 . 1 1 127 127 GLU H H 1 7.926 . . . . . . . 127 GLU H . 7426 1 290 . 1 1 127 127 GLU N N 15 118.48 . . . . . . . 127 GLU N . 7426 1 291 . 1 1 128 128 MET H H 1 8.668 . . . . . . . 128 MET H . 7426 1 292 . 1 1 128 128 MET N N 15 119.46 . . . . . . . 128 MET N . 7426 1 293 . 1 1 129 129 LEU H H 1 8.178 . . . . . . . 129 LEU H . 7426 1 294 . 1 1 129 129 LEU N N 15 119.701 . . . . . . . 129 LEU N . 7426 1 295 . 1 1 130 130 GLN H H 1 8.093 . . . . . . . 130 GLN H . 7426 1 296 . 1 1 130 130 GLN N N 15 117.691 . . . . . . . 130 GLN N . 7426 1 297 . 1 1 131 131 LYS H H 1 7.89 . . . . . . . 131 LYS H . 7426 1 298 . 1 1 131 131 LYS N N 15 114.688 . . . . . . . 131 LYS N . 7426 1 299 . 1 1 132 132 ASN H H 1 7.785 . . . . . . . 132 ASN H . 7426 1 300 . 1 1 132 132 ASN N N 15 112.975 . . . . . . . 132 ASN N . 7426 1 301 . 1 1 133 133 HIS H H 1 7.758 . . . . . . . 133 HIS H . 7426 1 302 . 1 1 133 133 HIS N N 15 122.151 . . . . . . . 133 HIS N . 7426 1 303 . 1 1 134 134 ASP H H 1 8.234 . . . . . . . 134 ALA H . 7426 1 304 . 1 1 134 134 ASP N N 15 116.828 . . . . . . . 134 ALA N . 7426 1 305 . 1 1 135 135 GLN H H 1 7.512 . . . . . . . 135 GLN H . 7426 1 306 . 1 1 135 135 GLN N N 15 117.685 . . . . . . . 135 GLN N . 7426 1 307 . 1 1 136 136 PHE H H 1 8.556 . . . . . . . 136 PHE H . 7426 1 308 . 1 1 136 136 PHE N N 15 117.932 . . . . . . . 136 PHE N . 7426 1 309 . 1 1 137 137 ALA H H 1 8.065 . . . . . . . 137 ALA H . 7426 1 310 . 1 1 137 137 ALA N N 15 124.292 . . . . . . . 137 ALA N . 7426 1 311 . 1 1 138 138 THR H H 1 7.028 . . . . . . . 138 THR H . 7426 1 312 . 1 1 138 138 THR N N 15 111.203 . . . . . . . 138 THR N . 7426 1 313 . 1 1 139 139 GLY H H 1 8.732 . . . . . . . 139 GLY H . 7426 1 314 . 1 1 139 139 GLY N N 15 111.321 . . . . . . . 139 GLY N . 7426 1 315 . 1 1 140 140 SER H H 1 8.696 . . . . . . . 140 SER H . 7426 1 316 . 1 1 140 140 SER N N 15 122.456 . . . . . . . 140 SER N . 7426 1 317 . 1 1 141 141 GLY H H 1 8.535 . . . . . . . 141 GLY H . 7426 1 318 . 1 1 141 141 GLY N N 15 109.365 . . . . . . . 141 GLY N . 7426 1 319 . 1 1 143 143 LEU H H 1 7.505 . . . . . . . 143 LEU H . 7426 1 320 . 1 1 143 143 LEU N N 15 118.479 . . . . . . . 143 LEU N . 7426 1 321 . 1 1 144 144 ARG H H 1 7.603 . . . . . . . 144 ARG H . 7426 1 322 . 1 1 144 144 ARG N N 15 119.213 . . . . . . . 144 ARG N . 7426 1 323 . 1 1 145 145 GLY H H 1 8.843 . . . . . . . 145 GLY H . 7426 1 324 . 1 1 145 145 GLY N N 15 107.529 . . . . . . . 145 GLY N . 7426 1 325 . 1 1 146 146 SER H H 1 6.755 . . . . . . . 146 SER H . 7426 1 326 . 1 1 146 146 SER N N 15 117.194 . . . . . . . 146 SER N . 7426 1 327 . 1 1 147 147 ILE H H 1 7.631 . . . . . . . 147 ILE H . 7426 1 328 . 1 1 147 147 ILE N N 15 126.494 . . . . . . . 147 ILE N . 7426 1 329 . 1 1 148 148 THR H H 1 8.338 . . . . . . . 148 THR H . 7426 1 330 . 1 1 148 148 THR N N 15 116.033 . . . . . . . 148 THR N . 7426 1 331 . 1 1 150 150 CYS H H 1 8.745 . . . . . . . 150 CYS H . 7426 1 332 . 1 1 150 150 CYS N N 15 127.473 . . . . . . . 150 CYS N . 7426 1 333 . 1 1 151 151 GLN H H 1 9.74 . . . . . . . 151 GLN H . 7426 1 334 . 1 1 151 151 GLN N N 15 125.634 . . . . . . . 151 GLN N . 7426 1 335 . 1 1 152 152 GLY H H 1 7.988 . . . . . . . 152 GLY H . 7426 1 336 . 1 1 152 152 GLY N N 15 101.044 . . . . . . . 152 GLY N . 7426 1 337 . 1 1 153 153 LEU H H 1 7.575 . . . . . . . 153 LEU H . 7426 1 338 . 1 1 153 153 LEU N N 15 123.861 . . . . . . . 153 LEU N . 7426 1 339 . 1 1 154 154 MET H H 1 7.842 . . . . . . . 154 MET H . 7426 1 340 . 1 1 154 154 MET N N 15 115.85 . . . . . . . 154 MET N . 7426 1 341 . 1 1 155 155 GLN H H 1 7.918 . . . . . . . 155 GLN H . 7426 1 342 . 1 1 155 155 GLN N N 15 116.461 . . . . . . . 155 GLN N . 7426 1 343 . 1 1 156 156 PHE H H 1 7.982 . . . . . . . 156 PHE H . 7426 1 344 . 1 1 156 156 PHE N N 15 113.155 . . . . . . . 156 PHE N . 7426 1 345 . 1 1 157 157 CYS H H 1 7.428 . . . . . . . 157 CYS H . 7426 1 346 . 1 1 157 157 CYS N N 15 117.319 . . . . . . . 157 CYS N . 7426 1 347 . 1 1 158 158 GLY H H 1 7.974 . . . . . . . 158 GLY H . 7426 1 348 . 1 1 158 158 GLY N N 15 106.914 . . . . . . . 158 GLY N . 7426 1 349 . 1 1 159 159 GLY H H 1 8.34 . . . . . . . 159 GLY H . 7426 1 350 . 1 1 159 159 GLY N N 15 106.674 . . . . . . . 159 GLY N . 7426 1 351 . 1 1 160 160 GLU H H 1 8.893 . . . . . . . 160 GLU H . 7426 1 352 . 1 1 160 160 GLU N N 15 126.189 . . . . . . . 160 GLU N . 7426 1 353 . 1 1 161 161 LEU H H 1 8.213 . . . . . . . 161 LEU H . 7426 1 354 . 1 1 161 161 LEU N N 15 120.377 . . . . . . . 161 LEU N . 7426 1 355 . 1 1 162 162 GLN H H 1 6.734 . . . . . . . 162 GLN H . 7426 1 356 . 1 1 162 162 GLN N N 15 118.355 . . . . . . . 162 GLN N . 7426 1 357 . 1 1 163 163 ALA H H 1 7.673 . . . . . . . 163 ALA H . 7426 1 358 . 1 1 163 163 ALA N N 15 121.422 . . . . . . . 163 ALA N . 7426 1 359 . 1 1 164 164 GLU H H 1 8.451 . . . . . . . 164 GLU H . 7426 1 360 . 1 1 164 164 GLU N N 15 120.499 . . . . . . . 164 GLU N . 7426 1 361 . 1 1 165 165 ALA H H 1 7.96 . . . . . . . 165 ALA H . 7426 1 362 . 1 1 165 165 ALA N N 15 120.81 . . . . . . . 165 ALA N . 7426 1 363 . 1 1 166 166 SER H H 1 7.897 . . . . . . . 166 SER H . 7426 1 364 . 1 1 166 166 SER N N 15 111.017 . . . . . . . 166 SER N . 7426 1 365 . 1 1 167 167 ALA H H 1 7.813 . . . . . . . 167 ALA H . 7426 1 366 . 1 1 167 167 ALA N N 15 122.884 . . . . . . . 167 ALA N . 7426 1 367 . 1 1 168 168 ILE H H 1 7.708 . . . . . . . 168 ILE H . 7426 1 368 . 1 1 168 168 ILE N N 15 120.453 . . . . . . . 168 ILE N . 7426 1 369 . 1 1 169 169 LEU H H 1 7.68 . . . . . . . 169 LEU H . 7426 1 370 . 1 1 169 169 LEU N N 15 117.197 . . . . . . . 169 LEU N . 7426 1 371 . 1 1 170 170 ASN H H 1 7.666 . . . . . . . 170 ASN H . 7426 1 372 . 1 1 170 170 ASN N N 15 112.241 . . . . . . . 170 ASN N . 7426 1 373 . 1 1 171 171 THR H H 1 7.582 . . . . . . . 171 THR H . 7426 1 374 . 1 1 171 171 THR N N 15 122.15 . . . . . . . 171 THR N . 7426 1 375 . 1 1 173 173 VAL H H 1 8.101 . . . . . . . 173 VAL H . 7426 1 376 . 1 1 173 173 VAL N N 15 117.381 . . . . . . . 173 VAL N . 7426 1 377 . 1 1 174 174 CYS H H 1 8.921 . . . . . . . 174 CYS H . 7426 1 378 . 1 1 174 174 CYS N N 15 120.495 . . . . . . . 174 CYS N . 7426 1 379 . 1 1 175 175 GLY H H 1 7.813 . . . . . . . 175 GLY H . 7426 1 380 . 1 1 175 175 GLY N N 15 108.508 . . . . . . . 175 GLY N . 7426 1 381 . 1 1 176 176 ILE H H 1 7.553 . . . . . . . 176 ILE H . 7426 1 382 . 1 1 176 176 ILE N N 15 121.657 . . . . . . . 176 ILE N . 7426 1 383 . 1 1 178 178 PHE H H 1 8.865 . . . . . . . 178 PHE H . 7426 1 384 . 1 1 178 178 PHE N N 15 126.546 . . . . . . . 178 PHE N . 7426 1 385 . 1 1 179 179 SER H H 1 8.563 . . . . . . . 179 SER H . 7426 1 386 . 1 1 179 179 SER N N 15 109.851 . . . . . . . 179 SER N . 7426 1 387 . 1 1 180 180 GLN H H 1 8.298 . . . . . . . 180 GLN H . 7426 1 388 . 1 1 180 180 GLN N N 15 120.801 . . . . . . . 180 GLN N . 7426 1 389 . 1 1 181 181 TRP H H 1 8.528 . . . . . . . 181 TRP H . 7426 1 390 . 1 1 181 181 TRP N N 15 120.865 . . . . . . . 181 TRP N . 7426 1 391 . 1 1 182 182 GLY H H 1 7.267 . . . . . . . 182 GLY H . 7426 1 392 . 1 1 182 182 GLY N N 15 108.447 . . . . . . . 182 GLY N . 7426 1 393 . 1 1 183 183 THR H H 1 6.559 . . . . . . . 183 THR H . 7426 1 394 . 1 1 183 183 THR N N 15 113.158 . . . . . . . 183 THR N . 7426 1 395 . 1 1 184 184 ILE H H 1 8.198 . . . . . . . 184 ILE H . 7426 1 396 . 1 1 184 184 ILE N N 15 122.415 . . . . . . . 184 ILE N . 7426 1 397 . 1 1 185 185 GLY H H 1 8.374 . . . . . . . 185 GLY H . 7426 1 398 . 1 1 185 185 GLY N N 15 110.897 . . . . . . . 185 GLY N . 7426 1 399 . 1 1 186 186 GLY H H 1 8.437 . . . . . . . 186 GLY H . 7426 1 400 . 1 1 186 186 GLY N N 15 110.646 . . . . . . . 186 GLY N . 7426 1 401 . 1 1 187 187 ALA H H 1 7.967 . . . . . . . 187 VAL H . 7426 1 402 . 1 1 187 187 ALA N N 15 121.78 . . . . . . . 187 VAL N . 7426 1 403 . 1 1 188 188 ALA H H 1 8.213 . . . . . . . 188 ALA H . 7426 1 404 . 1 1 188 188 ALA N N 15 125.155 . . . . . . . 188 ALA N . 7426 1 405 . 1 1 189 189 SER H H 1 8.829 . . . . . . . 189 SER H . 7426 1 406 . 1 1 189 189 SER N N 15 116.463 . . . . . . . 189 SER N . 7426 1 407 . 1 1 190 190 ALA H H 1 7.687 . . . . . . . 190 ALA H . 7426 1 408 . 1 1 190 190 ALA N N 15 124.23 . . . . . . . 190 ALA N . 7426 1 409 . 1 1 191 191 TYR H H 1 7.758 . . . . . . . 191 TYR H . 7426 1 410 . 1 1 191 191 TYR N N 15 122.151 . . . . . . . 191 TYR N . 7426 1 411 . 1 1 192 192 VAL H H 1 8.304 . . . . . . . 192 VAL H . 7426 1 412 . 1 1 192 192 VAL N N 15 120.497 . . . . . . . 192 VAL N . 7426 1 413 . 1 1 193 193 ALA H H 1 7.525 . . . . . . . 193 ALA H . 7426 1 414 . 1 1 193 193 ALA N N 15 119.519 . . . . . . . 193 ALA N . 7426 1 415 . 1 1 194 194 SER H H 1 7.392 . . . . . . . 194 SER H . 7426 1 416 . 1 1 194 194 SER N N 15 114.196 . . . . . . . 194 SER N . 7426 1 417 . 1 1 195 195 GLY H H 1 7.813 . . . . . . . 195 GLY H . 7426 1 418 . 1 1 195 195 GLY N N 15 111.606 . . . . . . . 195 GLY N . 7426 1 419 . 1 1 196 196 VAL H H 1 6.853 . . . . . . . 196 VAL H . 7426 1 420 . 1 1 196 196 VAL N N 15 118.051 . . . . . . . 196 VAL N . 7426 1 421 . 1 1 197 197 ASP H H 1 8.086 . . . . . . . 197 ASP H . 7426 1 422 . 1 1 197 197 ASP N N 15 123.068 . . . . . . . 197 ASP N . 7426 1 423 . 1 1 198 198 LEU H H 1 8.766 . . . . . . . 198 LEU H . 7426 1 424 . 1 1 198 198 LEU N N 15 129.006 . . . . . . . 198 LEU N . 7426 1 425 . 1 1 199 199 THR H H 1 8.557 . . . . . . . 199 THR H . 7426 1 426 . 1 1 199 199 THR N N 15 120.377 . . . . . . . 199 THR N . 7426 1 427 . 1 1 200 200 GLN H H 1 8.227 . . . . . . . 200 GLN H . 7426 1 428 . 1 1 200 200 GLN N N 15 122.089 . . . . . . . 200 GLN N . 7426 1 429 . 1 1 201 201 ALA H H 1 8.037 . . . . . . . 201 ALA H . 7426 1 430 . 1 1 201 201 ALA N N 15 121.961 . . . . . . . 201 ALA N . 7426 1 431 . 1 1 202 202 ALA H H 1 8.199 . . . . . . . 202 ALA H . 7426 1 432 . 1 1 202 202 ALA N N 15 118.48 . . . . . . . 202 ALA N . 7426 1 433 . 1 1 203 203 ASN H H 1 8.266 . . . . . . . 203 ASN H . 7426 1 434 . 1 1 203 203 ASN N N 15 116.896 . . . . . . . 203 ASN N . 7426 1 435 . 1 1 204 204 GLU H H 1 8.704 . . . . . . . 204 GLU H . 7426 1 436 . 1 1 204 204 GLU N N 15 123.5 . . . . . . . 204 GLU N . 7426 1 437 . 1 1 205 205 ILE H H 1 8.332 . . . . . . . 205 ILE H . 7426 1 438 . 1 1 205 205 ILE N N 15 122.943 . . . . . . . 205 ILE N . 7426 1 439 . 1 1 206 206 LYS H H 1 8.234 . . . . . . . 206 LYS H . 7426 1 440 . 1 1 206 206 LYS N N 15 121.349 . . . . . . . 206 LYS N . 7426 1 441 . 1 1 207 207 GLY H H 1 7.841 . . . . . . . 207 GLY H . 7426 1 442 . 1 1 207 207 GLY N N 15 106.856 . . . . . . . 207 GLY N . 7426 1 443 . 1 1 208 208 LEU H H 1 7.47 . . . . . . . 208 LEU H . 7426 1 444 . 1 1 208 208 LEU N N 15 125.579 . . . . . . . 208 LEU N . 7426 1 445 . 1 1 209 209 ALA H H 1 8.241 . . . . . . . 209 ALA H . 7426 1 446 . 1 1 209 209 ALA N N 15 123.31 . . . . . . . 209 ALA N . 7426 1 447 . 1 1 210 210 GLN H H 1 7.511 . . . . . . . 210 GLN H . 7426 1 448 . 1 1 210 210 GLN N N 15 116.643 . . . . . . . 210 GLN N . 7426 1 449 . 1 1 211 211 GLN H H 1 7.75 . . . . . . . 211 GLN H . 7426 1 450 . 1 1 211 211 GLN N N 15 122.945 . . . . . . . 211 GLN N . 7426 1 451 . 1 1 212 212 MET H H 1 8.031 . . . . . . . 212 MET H . 7426 1 452 . 1 1 212 212 MET N N 15 118.783 . . . . . . . 212 MET N . 7426 1 453 . 1 1 213 213 GLN H H 1 7.525 . . . . . . . 213 GLN H . 7426 1 454 . 1 1 213 213 GLN N N 15 119.519 . . . . . . . 213 GLN N . 7426 1 455 . 1 1 214 214 LYS H H 1 7.8 . . . . . . . 214 LYS H . 7426 1 456 . 1 1 214 214 LYS N N 15 119.458 . . . . . . . 214 LYS N . 7426 1 457 . 1 1 215 215 LEU H H 1 7.154 . . . . . . . 215 LEU H . 7426 1 458 . 1 1 215 215 LEU N N 15 116.948 . . . . . . . 215 LEU N . 7426 1 459 . 1 1 216 216 LEU H H 1 7.112 . . . . . . . 216 LEU H . 7426 1 460 . 1 1 216 216 LEU N N 15 116.888 . . . . . . . 216 LEU N . 7426 1 461 . 1 1 217 217 SER H H 1 7.995 . . . . . . . 217 SER H . 7426 1 462 . 1 1 217 217 SER N N 15 115.115 . . . . . . . 217 SER N . 7426 1 463 . 1 1 218 218 LEU H H 1 7.708 . . . . . . . 218 LEU H . 7426 1 464 . 1 1 218 218 LEU N N 15 121.654 . . . . . . . 218 LEU N . 7426 1 465 . 1 1 219 219 MET H H 1 7.61 . . . . . . . 219 MET H . 7426 1 466 . 1 1 219 219 MET N N 15 117.44 . . . . . . . 219 MET N . 7426 1 467 . 1 1 220 220 LEU H H 1 7.484 . . . . . . . 220 LEU H . 7426 1 468 . 1 1 220 220 LEU N N 15 119.583 . . . . . . . 220 LEU N . 7426 1 469 . 1 1 221 221 GLU H H 1 7.733 . . . . . . . 221 GLU H . 7426 1 470 . 1 1 221 221 GLU N N 15 120.129 . . . . . . . 221 GLU N . 7426 1 stop_ save_