data_18770 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18770 _Entry.Title ; TatA T22P ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2012-10-08 _Entry.Accession_date 2012-10-08 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details . _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 Fernanda Rodriguez . M. . 18770 2 Ben Berks . C. . 18770 3 Jason Schnell . R. . 18770 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 18770 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'TatA T22P in DPC' . 18770 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18770 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 144 18770 '15N chemical shifts' 48 18770 '1H chemical shifts' 339 18770 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 2 . . 2013-03-21 2012-10-08 update BMRB 'update entry citation' 18770 1 . . 2013-03-18 2012-10-08 original author 'original release' 18770 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 18771 'TatA oligomer' 18770 PDB 2LZR 'BMRB Entry Tracking System' 18770 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 18770 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 23471988 _Citation.Full_citation . _Citation.Title 'Structural model for the protein-translocating element of the twin-arginine transport system.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Proc. Natl. Acad. Sci. U.S.A.' _Citation.Journal_name_full 'Proceedings of the National Academy of Sciences of the United States of America' _Citation.Journal_volume 110 _Citation.Journal_issue 12 _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 E1092 _Citation.Page_last E1101 _Citation.Year 2013 _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 Fernanda Rodriguez . . . 18770 1 2 Sarah Rouse . L. . 18770 1 3 Claudia Tait . E. . 18770 1 4 Jeffrey Harmer . . . 18770 1 5 Antonio 'De Riso' . . . 18770 1 6 Christiane Timmel . R. . 18770 1 7 Mark Sansom . S.P. . 18770 1 8 Ben Berks . C. . 18770 1 9 Jason Schnell . R. . 18770 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18770 _Assembly.ID 1 _Assembly.Name 'TatA T22P' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _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 . _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 TatA_T22P 1 $TatA_T22P A . yes native no no . . . 18770 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_TatA_T22P _Entity.Sf_category entity _Entity.Sf_framecode TatA_T22P _Entity.Entry_ID 18770 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name TatA_T22P _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; XGGISIWQLLIIAVIVVLLF GPKKLGSIGSDLGASIKGFK KAMSDDEPK ; _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 yes _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 49 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 5177.260 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 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 18771 . "TatA oligomer" . . . . . 97.96 55 97.92 97.92 6.70e-22 . . . . 18770 1 2 no BMRB 19714 . entity . . . . . 97.96 100 97.92 97.92 1.28e-22 . . . . 18770 1 3 no BMRB 19881 . entity . . . . . 97.96 97 97.92 97.92 8.38e-23 . . . . 18770 1 4 no PDB 2LZR . "Tata T22p" . . . . . 97.96 55 100.00 100.00 6.42e-23 . . . . 18770 1 5 no PDB 2LZS . "Tata Oligomer" . . . . . 97.96 55 97.92 97.92 6.70e-22 . . . . 18770 1 6 no PDB 2MN6 . "Solution Structure Of Dimeric Tata Of Twin-arginine Translocation System From E. Coli" . . . . . 97.96 100 97.92 97.92 1.28e-22 . . . . 18770 1 7 no PDB 2MN7 . "Solution Structure Of Monomeric Tata Of Twin-arginine Translocation System From E. Coli" . . . . . 97.96 97 97.92 97.92 8.38e-23 . . . . 18770 1 8 no DBJ BAB38189 . "Sec-independent protein translocase [Escherichia coli O157:H7 str. Sakai]" . . . . . 97.96 89 97.92 97.92 2.32e-22 . . . . 18770 1 9 no DBJ BAE77465 . "TatABCE protein translocation system subunit [Escherichia coli str. K12 substr. W3110]" . . . . . 97.96 89 97.92 97.92 2.32e-22 . . . . 18770 1 10 no DBJ BAG79648 . "Sec-independent protein translocase protein [Escherichia coli SE11]" . . . . . 97.96 89 97.92 97.92 2.32e-22 . . . . 18770 1 11 no DBJ BAI27909 . "TatABCE protein translocation system subunit TatA [Escherichia coli O26:H11 str. 11368]" . . . . . 97.96 89 97.92 97.92 2.32e-22 . . . . 18770 1 12 no DBJ BAI33032 . "TatABCE protein translocation system subunit TatA [Escherichia coli O103:H2 str. 12009]" . . . . . 97.96 89 97.92 97.92 2.32e-22 . . . . 18770 1 13 no EMBL CAA06724 . "TatA protein [Escherichia coli]" . . . . . 97.96 89 97.92 97.92 2.32e-22 . . . . 18770 1 14 no EMBL CAP78301 . "Sec-independent protein translocase protein tatA [Escherichia coli LF82]" . . . . . 97.96 89 97.92 97.92 2.32e-22 . . . . 18770 1 15 no EMBL CAQ34195 . "tatA, subunit of TatABCE protein export complex [Escherichia coli BL21(DE3)]" . . . . . 97.96 89 97.92 97.92 2.32e-22 . . . . 18770 1 16 no EMBL CAQ91106 . "TatABCE protein translocation system subunit [Escherichia fergusonii ATCC 35469]" . . . . . 97.96 89 97.92 97.92 3.28e-22 . . . . 18770 1 17 no EMBL CAR00812 . "TatABCE protein translocation system subunit [Escherichia coli IAI1]" . . . . . 97.96 89 97.92 97.92 2.32e-22 . . . . 18770 1 18 no GB AAA67633 . "o261 [Escherichia coli str. K-12 substr. MG1655]" . . . . . 79.59 261 97.44 97.44 2.09e-15 . . . . 18770 1 19 no GB AAC19240 . "MttA1 [Escherichia coli]" . . . . . 97.96 103 97.92 97.92 2.98e-22 . . . . 18770 1 20 no GB AAC76839 . "TatABCE protein translocation system subunit [Escherichia coli str. K-12 substr. MG1655]" . . . . . 97.96 89 97.92 97.92 2.32e-22 . . . . 18770 1 21 no GB AAG59032 . "twin arginine translocation protein; sec-independent protein export [Escherichia coli O157:H7 str. EDL933]" . . . . . 97.96 103 97.92 97.92 2.33e-22 . . . . 18770 1 22 no GB AAN45349 . "conserved hypothetical protein [Shigella flexneri 2a str. 301]" . . . . . 97.96 103 97.92 97.92 2.98e-22 . . . . 18770 1 23 no PIR D86071 . "hypothetical protein tatA [imported] - Escherichia coli (strain O157:H7, substrain EDL933)" . . . . . 97.96 103 97.92 97.92 2.33e-22 . . . . 18770 1 24 no REF NP_312793 . "twin arginine translocase A [Escherichia coli O157:H7 str. Sakai]" . . . . . 97.96 89 97.92 97.92 2.32e-22 . . . . 18770 1 25 no REF NP_418280 . "TatABCE protein translocation system subunit [Escherichia coli str. K-12 substr. MG1655]" . . . . . 97.96 89 97.92 97.92 2.32e-22 . . . . 18770 1 26 no REF NP_709642 . "twin-arginine translocation protein TatA [Shigella flexneri 2a str. 301]" . . . . . 97.96 103 97.92 97.92 2.98e-22 . . . . 18770 1 27 no REF WP_000508966 . "protein translocase TatA [Escherichia fergusonii]" . . . . . 97.96 89 97.92 97.92 3.28e-22 . . . . 18770 1 28 no REF WP_000508967 . "MULTISPECIES: protein translocase TatA [Escherichia]" . . . . . 97.96 89 97.92 97.92 2.85e-22 . . . . 18770 1 29 no SP P69428 . "RecName: Full=Sec-independent protein translocase protein TatA" . . . . . 97.96 89 97.92 97.92 2.32e-22 . . . . 18770 1 30 no SP P69429 . "RecName: Full=Sec-independent protein translocase protein TatA" . . . . . 97.96 89 97.92 97.92 2.32e-22 . . . . 18770 1 31 no SP P69430 . "RecName: Full=Sec-independent protein translocase protein TatA" . . . . . 97.96 89 97.92 97.92 2.32e-22 . . . . 18770 1 32 no SP P69431 . "RecName: Full=Sec-independent protein translocase protein TatA" . . . . . 97.96 89 97.92 97.92 2.32e-22 . . . . 18770 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 . FME . 18770 1 2 . GLY . 18770 1 3 . GLY . 18770 1 4 . ILE . 18770 1 5 . SER . 18770 1 6 . ILE . 18770 1 7 . TRP . 18770 1 8 . GLN . 18770 1 9 . LEU . 18770 1 10 . LEU . 18770 1 11 . ILE . 18770 1 12 . ILE . 18770 1 13 . ALA . 18770 1 14 . VAL . 18770 1 15 . ILE . 18770 1 16 . VAL . 18770 1 17 . VAL . 18770 1 18 . LEU . 18770 1 19 . LEU . 18770 1 20 . PHE . 18770 1 21 . GLY . 18770 1 22 . PRO . 18770 1 23 . LYS . 18770 1 24 . LYS . 18770 1 25 . LEU . 18770 1 26 . GLY . 18770 1 27 . SER . 18770 1 28 . ILE . 18770 1 29 . GLY . 18770 1 30 . SER . 18770 1 31 . ASP . 18770 1 32 . LEU . 18770 1 33 . GLY . 18770 1 34 . ALA . 18770 1 35 . SER . 18770 1 36 . ILE . 18770 1 37 . LYS . 18770 1 38 . GLY . 18770 1 39 . PHE . 18770 1 40 . LYS . 18770 1 41 . LYS . 18770 1 42 . ALA . 18770 1 43 . MET . 18770 1 44 . SER . 18770 1 45 . ASP . 18770 1 46 . ASP . 18770 1 47 . GLU . 18770 1 48 . PRO . 18770 1 49 . LYS . 18770 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 . FME 1 1 18770 1 . GLY 2 2 18770 1 . GLY 3 3 18770 1 . ILE 4 4 18770 1 . SER 5 5 18770 1 . ILE 6 6 18770 1 . TRP 7 7 18770 1 . GLN 8 8 18770 1 . LEU 9 9 18770 1 . LEU 10 10 18770 1 . ILE 11 11 18770 1 . ILE 12 12 18770 1 . ALA 13 13 18770 1 . VAL 14 14 18770 1 . ILE 15 15 18770 1 . VAL 16 16 18770 1 . VAL 17 17 18770 1 . LEU 18 18 18770 1 . LEU 19 19 18770 1 . PHE 20 20 18770 1 . GLY 21 21 18770 1 . PRO 22 22 18770 1 . LYS 23 23 18770 1 . LYS 24 24 18770 1 . LEU 25 25 18770 1 . GLY 26 26 18770 1 . SER 27 27 18770 1 . ILE 28 28 18770 1 . GLY 29 29 18770 1 . SER 30 30 18770 1 . ASP 31 31 18770 1 . LEU 32 32 18770 1 . GLY 33 33 18770 1 . ALA 34 34 18770 1 . SER 35 35 18770 1 . ILE 36 36 18770 1 . LYS 37 37 18770 1 . GLY 38 38 18770 1 . PHE 39 39 18770 1 . LYS 40 40 18770 1 . LYS 41 41 18770 1 . ALA 42 42 18770 1 . MET 43 43 18770 1 . SER 44 44 18770 1 . ASP 45 45 18770 1 . ASP 46 46 18770 1 . GLU 47 47 18770 1 . PRO 48 48 18770 1 . LYS 49 49 18770 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 18770 _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 $TatA_T22P . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli . . . . . . . . . . . . . . . . . . . . . 18770 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 18770 _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 $TatA_T22P . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . 'pET24 TatAd40 T22P' . . . . . . 18770 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_FME _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_FME _Chem_comp.Entry_ID 18770 _Chem_comp.ID FME _Chem_comp.Provenance PDB _Chem_comp.Name N-FORMYLMETHIONINE _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code FME _Chem_comp.PDB_code FME _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-04-05 _Chem_comp.Modified_date 2012-04-05 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code M _Chem_comp.Three_letter_code FME _Chem_comp.Number_atoms_all 22 _Chem_comp.Number_atoms_nh 11 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C6H11NO3S/c1-11-3-2-5(6(9)10)7-4-8/h4-5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m0/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID MET _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C6 H11 N O3 S' _Chem_comp.Formula_weight 177.221 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1BQ9 _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CSCCC(C(=O)O)NC=O SMILES 'OpenEye OEToolkits' 1.5.0 18770 FME CSCC[C@@H](C(=O)O)NC=O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 18770 FME CSCC[C@H](NC=O)C(O)=O SMILES_CANONICAL CACTVS 3.341 18770 FME CSCC[CH](NC=O)C(O)=O SMILES CACTVS 3.341 18770 FME InChI=1S/C6H11NO3S/c1-11-3-2-5(6(9)10)7-4-8/h4-5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m0/s1 InChI InChI 1.03 18770 FME O=CNC(C(=O)O)CCSC SMILES ACDLabs 10.04 18770 FME PYUSHNKNPOHWEZ-YFKPBYRVSA-N InChIKey InChI 1.03 18770 FME stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2S)-2-formamido-4-methylsulfanyl-butanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 18770 FME N-formyl-L-methionine 'SYSTEMATIC NAME' ACDLabs 10.04 18770 FME stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 no no . . . . 23.447 . -5.765 . 5.119 . 0.999 0.704 -1.069 1 . 18770 FME CN CN CN CN . C . . N 0 . . . 1 no no . . . . 23.308 . -6.776 . 4.291 . 2.093 0.373 -1.783 2 . 18770 FME O1 O1 O1 O1 . O . . N 0 . . . 1 no no . . . . 22.504 . -6.713 . 3.357 . 2.179 -0.727 -2.285 3 . 18770 FME CA CA CA CA . C . . S 0 . . . 1 no no . . . . 22.488 . -4.745 . 5.410 . -0.086 -0.264 -0.900 4 . 18770 FME CB CB CB CB . C . . N 0 . . . 1 no no . . . . 22.433 . -4.342 . 6.827 . -0.785 -0.018 0.437 5 . 18770 FME CG CG CG CG . C . . N 0 . . . 1 no no . . . . 22.198 . -5.618 . 7.751 . 0.222 -0.179 1.576 6 . 18770 FME SD SD SD SD . S . . N 0 . . . 1 no no . . . . 20.445 . -6.032 . 7.772 . -0.606 0.111 3.164 7 . 18770 FME CE CE CE CE . C . . N 0 . . . 1 no no . . . . 20.476 . -7.587 . 8.656 . 0.787 -0.138 4.297 8 . 18770 FME C C C C . C . . N 0 . . . 1 no no . . . . 22.699 . -3.530 . 4.487 . -1.080 -0.105 -2.023 9 . 18770 FME O O O O . O . . N 0 . . . 1 no no . . . . 23.804 . -3.248 . 4.077 . -1.712 -1.059 -2.408 10 . 18770 FME OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 21.633 . -2.939 . 4.043 . -1.261 1.095 -2.593 11 . 18770 FME H H H HN . H . . N 0 . . . 1 no no . . . . 24.363 . -5.772 . 5.567 . 0.930 1.584 -0.667 12 . 18770 FME HCN HCN HCN HCN . H . . N 0 . . . 1 no no . . . . 23.886 . -7.710 . 4.383 . 2.893 1.087 -1.907 13 . 18770 FME HA HA HA HA . H . . N 0 . . . 1 no no . . . . 21.489 . -5.197 . 5.204 . 0.322 -1.274 -0.917 14 . 18770 FME HB2 HB2 HB2 1HB . H . . N 0 . . . 1 no no . . . . 23.338 . -3.766 . 7.132 . -1.593 -0.739 0.563 15 . 18770 FME HB3 HB3 HB3 2HB . H . . N 0 . . . 1 no no . . . . 21.668 . -3.550 . 7.006 . -1.194 0.991 0.454 16 . 18770 FME HG2 HG2 HG2 1HG . H . . N 0 . . . 1 no no . . . . 22.831 . -6.482 . 7.443 . 1.030 0.541 1.451 17 . 18770 FME HG3 HG3 HG3 2HG . H . . N 0 . . . 1 no no . . . . 22.609 . -5.475 . 8.777 . 0.631 -1.190 1.560 18 . 18770 FME HE1 HE1 HE1 1HE . H . . N 0 . . . 1 no no . . . . 19.390 . -7.843 . 8.669 . 0.450 0.003 5.324 19 . 18770 FME HE2 HE2 HE2 2HE . H . . N 0 . . . 1 no no . . . . 21.148 . -8.367 . 8.230 . 1.174 -1.150 4.179 20 . 18770 FME HE3 HE3 HE3 3HE . H . . N 0 . . . 1 no no . . . . 20.975 . -7.562 . 9.652 . 1.574 0.580 4.070 21 . 18770 FME HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 21.763 . -2.189 . 3.473 . -1.899 1.197 -3.313 22 . 18770 FME stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CN no N 1 . 18770 FME 2 . SING N CA no N 2 . 18770 FME 3 . SING N H no N 3 . 18770 FME 4 . DOUB CN O1 no N 4 . 18770 FME 5 . SING CN HCN no N 5 . 18770 FME 6 . SING CA CB no N 6 . 18770 FME 7 . SING CA C no N 7 . 18770 FME 8 . SING CA HA no N 8 . 18770 FME 9 . SING CB CG no N 9 . 18770 FME 10 . SING CB HB2 no N 10 . 18770 FME 11 . SING CB HB3 no N 11 . 18770 FME 12 . SING CG SD no N 12 . 18770 FME 13 . SING CG HG2 no N 13 . 18770 FME 14 . SING CG HG3 no N 14 . 18770 FME 15 . SING SD CE no N 15 . 18770 FME 16 . SING CE HE1 no N 16 . 18770 FME 17 . SING CE HE2 no N 17 . 18770 FME 18 . SING CE HE3 no N 18 . 18770 FME 19 . DOUB C O no N 19 . 18770 FME 20 . SING C OXT no N 20 . 18770 FME 21 . SING OXT HXT no N 21 . 18770 FME stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_N _Sample.Sf_category sample _Sample.Sf_framecode N _Sample.Entry_ID 18770 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _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 TatA_T22P '[U-100% 15N]' . . 1 $TatA_T22P . . 0.5 . . mM . . . . 18770 1 2 DPC 'natural abundance' . . . . . . 240 . . mM . . . . 18770 1 3 H2O 'natural abundance' . . . . . . 95 . . % . . . . 18770 1 4 D2O 'natural abundance' . . . . . . 5 . . % . . . . 18770 1 5 'sodium phosphate' 'natural abundance' . . . . . . 0.05 . . M . . . . 18770 1 stop_ save_ save_NC _Sample.Sf_category sample _Sample.Sf_framecode NC _Sample.Entry_ID 18770 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _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 TatA_T22P '[U-100% 13C; U-100% 15N]' . . 1 $TatA_T22P . . 0.5 . . mM . . . . 18770 2 2 DPC 'natural abundance' . . . . . . 240 . . mM . . . . 18770 2 3 H2O 'natural abundance' . . . . . . 95 . . % . . . . 18770 2 4 D2O 'natural abundance' . . . . . . 5 . . % . . . . 18770 2 5 'sodium phosphate' 'natural abundance' . . . . . . 0.05 . . M . . . . 18770 2 stop_ save_ save_NC_deutDPC _Sample.Sf_category sample _Sample.Sf_framecode NC_deutDPC _Sample.Entry_ID 18770 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _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 TatA_T22P '[U-100% 13C; U-100% 15N]' . . 1 $TatA_T22P . . 0.5 . . mM . . . . 18770 3 2 DPC '[U-100% 2H]' . . . . . . 240 . . mM . . . . 18770 3 3 H2O 'natural abundance' . . . . . . 95 . . % . . . . 18770 3 4 D2O 'natural abundance' . . . . . . 5 . . % . . . . 18770 3 5 'sodium phosphate' 'natural abundance' . . . . . . 0.05 . . M . . . . 18770 3 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 18770 _Sample_condition_list.ID 1 _Sample_condition_list.Details . 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 'ionic strength' 0.05 . M 18770 1 pH 7.0 . pH 18770 1 pressure 1 . atm 18770 1 temperature 303 . K 18770 1 stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 18770 _Software.ID 1 _Software.Name 'X-PLOR NIH' _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 18770 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 18770 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 18770 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Homebuilt _NMR_spectrometer.Model OMEGA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 950 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 18770 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Homebuilt _NMR_spectrometer.Model OMEGA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_3 _NMR_spectrometer.Entry_ID 18770 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Homebuilt _NMR_spectrometer.Model OMEGA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 save_ save_spectrometer_4 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_4 _NMR_spectrometer.Entry_ID 18770 _NMR_spectrometer.ID 4 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVII _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 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 18770 _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 spectrometer_1 Homebuilt OMEGA . 950 . . . 18770 1 2 spectrometer_2 Homebuilt OMEGA . 600 . . . 18770 1 3 spectrometer_3 Homebuilt OMEGA . 750 . . . 18770 1 4 spectrometer_4 Bruker AVII . 500 . . . 18770 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 18770 _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 '3D HNCA' no . . . . . . . . . . 2 $NC isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18770 1 2 '3D HNCO' no . . . . . . . . . . 2 $NC isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18770 1 3 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $N isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18770 1 4 '3D 1H-15N TOCSY' no . . . . . . . . . . 1 $N isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18770 1 5 '3D 1H-13C NOESY aliphatic' no . . . . . . . . . . 3 $NC_deutDPC isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18770 1 6 '3D 1H-13C NOESY aromatic' no . . . . . . . . . . 3 $NC_deutDPC isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18770 1 7 '3D HNCO' no . . . . . . . . . . 2 $NC anisotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18770 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 18770 _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 C 13 DSS 'methyl protons' . . . . ppm 0 na indirect 0.251449530 . . . . . . . . . 18770 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1.000000000 . . . . . . . . . 18770 1 N 15 DSS 'methyl protons' . . . . ppm 0 na indirect 0.101329118 . . . . . . . . . 18770 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_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 18770 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $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 '3D HNCA' . . . 18770 1 2 '3D HNCO' . . . 18770 1 3 '3D 1H-15N NOESY' . . . 18770 1 4 '3D 1H-15N TOCSY' . . . 18770 1 5 '3D 1H-13C NOESY aliphatic' . . . 18770 1 6 '3D 1H-13C NOESY aromatic' . . . 18770 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 1 1 FME CA C 13 54.57 0.30 . 1 . . . A 1 FME CA . 18770 1 2 . 1 1 1 1 FME CE C 13 17.90 0.30 . 1 . . . A 1 FME CE . 18770 1 3 . 1 1 1 1 FME H H 1 8.69 0.02 . 1 . . . A 1 FME H1 . 18770 1 4 . 1 1 1 1 FME HA H 1 4.56 0.02 . 1 . . . A 1 FME HA . 18770 1 5 . 1 1 1 1 FME HB2 H 1 2.01 0.02 . 2 . . . A 1 FME HB2 . 18770 1 6 . 1 1 1 1 FME HB3 H 1 2.14 0.02 . 2 . . . A 1 FME HB3 . 18770 1 7 . 1 1 1 1 FME HE1 H 1 2.07 0.02 . 1 . . . A 1 FME HE1 . 18770 1 8 . 1 1 1 1 FME HG2 H 1 2.55 0.02 . 2 . . . A 1 FME HG2 . 18770 1 9 . 1 1 1 1 FME HG3 H 1 2.59 0.02 . 2 . . . A 1 FME HG3 . 18770 1 10 . 1 1 1 1 FME N N 15 128.48 0.30 . 1 . . . A 1 FME N . 18770 1 11 . 1 1 2 2 GLY H H 1 8.77 0.02 . 1 . . . A 2 GLY H . 18770 1 12 . 1 1 2 2 GLY HA2 H 1 3.91 0.02 . 1 . . . A 2 GLY HA2 . 18770 1 13 . 1 1 2 2 GLY HA3 H 1 3.91 0.02 . 1 . . . A 2 GLY HA3 . 18770 1 14 . 1 1 2 2 GLY C C 13 174.36 0.30 . 1 . . . A 2 GLY C . 18770 1 15 . 1 1 2 2 GLY CA C 13 46.42 0.30 . 1 . . . A 2 GLY CA . 18770 1 16 . 1 1 2 2 GLY N N 15 109.72 0.30 . 1 . . . A 2 GLY N . 18770 1 17 . 1 1 3 3 GLY H H 1 8.38 0.02 . 1 . . . A 3 GLY H . 18770 1 18 . 1 1 3 3 GLY HA2 H 1 4.02 0.02 . 2 . . . A 3 GLY HA2 . 18770 1 19 . 1 1 3 3 GLY HA3 H 1 3.92 0.02 . 2 . . . A 3 GLY HA3 . 18770 1 20 . 1 1 3 3 GLY C C 13 173.77 0.30 . 1 . . . A 3 GLY C . 18770 1 21 . 1 1 3 3 GLY CA C 13 45.26 0.30 . 1 . . . A 3 GLY CA . 18770 1 22 . 1 1 3 3 GLY N N 15 108.61 0.30 . 1 . . . A 3 GLY N . 18770 1 23 . 1 1 4 4 ILE H H 1 7.66 0.02 . 1 . . . A 4 ILE H . 18770 1 24 . 1 1 4 4 ILE HA H 1 4.39 0.02 . 1 . . . A 4 ILE HA . 18770 1 25 . 1 1 4 4 ILE HB H 1 1.94 0.02 . 1 . . . A 4 ILE HB . 18770 1 26 . 1 1 4 4 ILE HG12 H 1 1.23 0.02 . 2 . . . A 4 ILE HG12 . 18770 1 27 . 1 1 4 4 ILE HG13 H 1 1.59 0.02 . 2 . . . A 4 ILE HG13 . 18770 1 28 . 1 1 4 4 ILE HG21 H 1 0.96 0.02 . 1 . . . A 4 ILE HG21 . 18770 1 29 . 1 1 4 4 ILE HG22 H 1 0.96 0.02 . 1 . . . A 4 ILE HG22 . 18770 1 30 . 1 1 4 4 ILE HG23 H 1 0.96 0.02 . 1 . . . A 4 ILE HG23 . 18770 1 31 . 1 1 4 4 ILE HD11 H 1 0.85 0.02 . 1 . . . A 4 ILE HD11 . 18770 1 32 . 1 1 4 4 ILE HD12 H 1 0.85 0.02 . 1 . . . A 4 ILE HD12 . 18770 1 33 . 1 1 4 4 ILE HD13 H 1 0.85 0.02 . 1 . . . A 4 ILE HD13 . 18770 1 34 . 1 1 4 4 ILE C C 13 175.06 0.30 . 1 . . . A 4 ILE C . 18770 1 35 . 1 1 4 4 ILE CA C 13 60.63 0.30 . 1 . . . A 4 ILE CA . 18770 1 36 . 1 1 4 4 ILE CG2 C 13 18.23 0.30 . 1 . . . A 4 ILE CG2 . 18770 1 37 . 1 1 4 4 ILE CD1 C 13 14.03 0.30 . 1 . . . A 4 ILE CD1 . 18770 1 38 . 1 1 4 4 ILE N N 15 120.93 0.30 . 1 . . . A 4 ILE N . 18770 1 39 . 1 1 5 5 SER H H 1 8.21 0.02 . 1 . . . A 5 SER H . 18770 1 40 . 1 1 5 5 SER HA H 1 4.72 0.02 . 1 . . . A 5 SER HA . 18770 1 41 . 1 1 5 5 SER HB2 H 1 3.90 0.02 . 1 . . . A 5 SER HB2 . 18770 1 42 . 1 1 5 5 SER HB3 H 1 3.90 0.02 . 1 . . . A 5 SER HB3 . 18770 1 43 . 1 1 5 5 SER HG H 1 4.04 0.02 . 1 . . . A 5 SER HG . 18770 1 44 . 1 1 5 5 SER C C 13 175.65 0.30 . 1 . . . A 5 SER C . 18770 1 45 . 1 1 5 5 SER CA C 13 57.38 0.30 . 1 . . . A 5 SER CA . 18770 1 46 . 1 1 5 5 SER N N 15 121.38 0.30 . 1 . . . A 5 SER N . 18770 1 47 . 1 1 6 6 ILE H H 1 9.14 0.02 . 1 . . . A 6 ILE H . 18770 1 48 . 1 1 6 6 ILE HA H 1 3.81 0.02 . 1 . . . A 6 ILE HA . 18770 1 49 . 1 1 6 6 ILE HB H 1 1.87 0.02 . 1 . . . A 6 ILE HB . 18770 1 50 . 1 1 6 6 ILE HG12 H 1 1.17 0.02 . 2 . . . A 6 ILE HG12 . 18770 1 51 . 1 1 6 6 ILE HG13 H 1 1.41 0.02 . 2 . . . A 6 ILE HG13 . 18770 1 52 . 1 1 6 6 ILE HG21 H 1 0.65 0.02 . 1 . . . A 6 ILE HG21 . 18770 1 53 . 1 1 6 6 ILE HG22 H 1 0.65 0.02 . 1 . . . A 6 ILE HG22 . 18770 1 54 . 1 1 6 6 ILE HG23 H 1 0.65 0.02 . 1 . . . A 6 ILE HG23 . 18770 1 55 . 1 1 6 6 ILE HD11 H 1 0.83 0.02 . 1 . . . A 6 ILE HD11 . 18770 1 56 . 1 1 6 6 ILE HD12 H 1 0.83 0.02 . 1 . . . A 6 ILE HD12 . 18770 1 57 . 1 1 6 6 ILE HD13 H 1 0.83 0.02 . 1 . . . A 6 ILE HD13 . 18770 1 58 . 1 1 6 6 ILE C C 13 176.63 0.30 . 1 . . . A 6 ILE C . 18770 1 59 . 1 1 6 6 ILE CA C 13 64.05 0.30 . 1 . . . A 6 ILE CA . 18770 1 60 . 1 1 6 6 ILE CG2 C 13 18.10 0.30 . 1 . . . A 6 ILE CG2 . 18770 1 61 . 1 1 6 6 ILE CD1 C 13 13.97 0.30 . 1 . . . A 6 ILE CD1 . 18770 1 62 . 1 1 6 6 ILE N N 15 123.49 0.30 . 1 . . . A 6 ILE N . 18770 1 63 . 1 1 7 7 TRP H H 1 7.58 0.02 . 1 . . . A 7 TRP H . 18770 1 64 . 1 1 7 7 TRP HA H 1 4.42 0.02 . 1 . . . A 7 TRP HA . 18770 1 65 . 1 1 7 7 TRP HB2 H 1 3.29 0.02 . 1 . . . A 7 TRP HB2 . 18770 1 66 . 1 1 7 7 TRP HB3 H 1 3.29 0.02 . 1 . . . A 7 TRP HB3 . 18770 1 67 . 1 1 7 7 TRP HD1 H 1 7.60 0.02 . 1 . . . A 7 TRP HD1 . 18770 1 68 . 1 1 7 7 TRP HE1 H 1 10.74 0.02 . 1 . . . A 7 TRP HE1 . 18770 1 69 . 1 1 7 7 TRP HE3 H 1 7.48 0.02 . 1 . . . A 7 TRP HE3 . 18770 1 70 . 1 1 7 7 TRP HZ2 H 1 7.58 0.02 . 1 . . . A 7 TRP HZ2 . 18770 1 71 . 1 1 7 7 TRP HZ3 H 1 6.93 0.02 . 1 . . . A 7 TRP HZ3 . 18770 1 72 . 1 1 7 7 TRP HH2 H 1 7.13 0.02 . 1 . . . A 7 TRP HH2 . 18770 1 73 . 1 1 7 7 TRP C C 13 177.70 0.30 . 1 . . . A 7 TRP C . 18770 1 74 . 1 1 7 7 TRP CA C 13 59.66 0.30 . 1 . . . A 7 TRP CA . 18770 1 75 . 1 1 7 7 TRP CD1 C 13 128.42 0.30 . 1 . . . A 7 TRP CD1 . 18770 1 76 . 1 1 7 7 TRP CE3 C 13 121.11 0.30 . 1 . . . A 7 TRP CE3 . 18770 1 77 . 1 1 7 7 TRP CZ2 C 13 115.05 0.30 . 1 . . . A 7 TRP CZ2 . 18770 1 78 . 1 1 7 7 TRP CZ3 C 13 121.11 0.30 . 1 . . . A 7 TRP CZ3 . 18770 1 79 . 1 1 7 7 TRP CH2 C 13 124.28 0.30 . 1 . . . A 7 TRP CH2 . 18770 1 80 . 1 1 7 7 TRP N N 15 119.41 0.30 . 1 . . . A 7 TRP N . 18770 1 81 . 1 1 7 7 TRP NE1 N 15 131.57 0.30 . 1 . . . A 7 TRP NE1 . 18770 1 82 . 1 1 8 8 GLN H H 1 7.21 0.02 . 1 . . . A 8 GLN H . 18770 1 83 . 1 1 8 8 GLN HA H 1 3.76 0.02 . 1 . . . A 8 GLN HA . 18770 1 84 . 1 1 8 8 GLN HB2 H 1 1.74 0.02 . 1 . . . A 8 GLN HB2 . 18770 1 85 . 1 1 8 8 GLN HB3 H 1 1.74 0.02 . 1 . . . A 8 GLN HB3 . 18770 1 86 . 1 1 8 8 GLN HG3 H 1 2.33 0.02 . 1 . . . A 8 GLN HG3 . 18770 1 87 . 1 1 8 8 GLN C C 13 177.77 0.30 . 1 . . . A 8 GLN C . 18770 1 88 . 1 1 8 8 GLN CA C 13 59.50 0.30 . 1 . . . A 8 GLN CA . 18770 1 89 . 1 1 8 8 GLN N N 15 118.18 0.30 . 1 . . . A 8 GLN N . 18770 1 90 . 1 1 9 9 LEU H H 1 7.74 0.02 . 1 . . . A 9 LEU H . 18770 1 91 . 1 1 9 9 LEU HA H 1 3.94 0.02 . 1 . . . A 9 LEU HA . 18770 1 92 . 1 1 9 9 LEU HB2 H 1 1.86 0.02 . 2 . . . A 9 LEU HB2 . 18770 1 93 . 1 1 9 9 LEU HB3 H 1 1.74 0.02 . 2 . . . A 9 LEU HB3 . 18770 1 94 . 1 1 9 9 LEU HG H 1 1.58 0.02 . 1 . . . A 9 LEU HG . 18770 1 95 . 1 1 9 9 LEU HD11 H 1 0.89 0.02 . 1 . . . A 9 LEU HD11 . 18770 1 96 . 1 1 9 9 LEU HD12 H 1 0.89 0.02 . 1 . . . A 9 LEU HD12 . 18770 1 97 . 1 1 9 9 LEU HD13 H 1 0.89 0.02 . 1 . . . A 9 LEU HD13 . 18770 1 98 . 1 1 9 9 LEU HD21 H 1 0.85 0.02 . 1 . . . A 9 LEU HD21 . 18770 1 99 . 1 1 9 9 LEU HD22 H 1 0.85 0.02 . 1 . . . A 9 LEU HD22 . 18770 1 100 . 1 1 9 9 LEU HD23 H 1 0.85 0.02 . 1 . . . A 9 LEU HD23 . 18770 1 101 . 1 1 9 9 LEU C C 13 178.14 0.30 . 1 . . . A 9 LEU C . 18770 1 102 . 1 1 9 9 LEU CA C 13 58.08 0.30 . 1 . . . A 9 LEU CA . 18770 1 103 . 1 1 9 9 LEU CD1 C 13 25.85 0.30 . 1 . . . A 9 LEU CD1 . 18770 1 104 . 1 1 9 9 LEU CD2 C 13 24.73 0.30 . 1 . . . A 9 LEU CD2 . 18770 1 105 . 1 1 9 9 LEU N N 15 118.44 0.30 . 1 . . . A 9 LEU N . 18770 1 106 . 1 1 10 10 LEU H H 1 8.24 0.02 . 1 . . . A 10 LEU H . 18770 1 107 . 1 1 10 10 LEU HA H 1 4.00 0.02 . 1 . . . A 10 LEU HA . 18770 1 108 . 1 1 10 10 LEU HB3 H 1 1.88 0.02 . 1 . . . A 10 LEU HB3 . 18770 1 109 . 1 1 10 10 LEU HG H 1 1.75 0.02 . 1 . . . A 10 LEU HG . 18770 1 110 . 1 1 10 10 LEU HD11 H 1 0.89 0.02 . 1 . . . A 10 LEU HD11 . 18770 1 111 . 1 1 10 10 LEU HD12 H 1 0.89 0.02 . 1 . . . A 10 LEU HD12 . 18770 1 112 . 1 1 10 10 LEU HD13 H 1 0.89 0.02 . 1 . . . A 10 LEU HD13 . 18770 1 113 . 1 1 10 10 LEU HD21 H 1 0.90 0.02 . 1 . . . A 10 LEU HD21 . 18770 1 114 . 1 1 10 10 LEU HD22 H 1 0.90 0.02 . 1 . . . A 10 LEU HD22 . 18770 1 115 . 1 1 10 10 LEU HD23 H 1 0.90 0.02 . 1 . . . A 10 LEU HD23 . 18770 1 116 . 1 1 10 10 LEU C C 13 177.92 0.30 . 1 . . . A 10 LEU C . 18770 1 117 . 1 1 10 10 LEU CA C 13 58.22 0.30 . 1 . . . A 10 LEU CA . 18770 1 118 . 1 1 10 10 LEU CD1 C 13 25.75 0.30 . 1 . . . A 10 LEU CD1 . 18770 1 119 . 1 1 10 10 LEU CD2 C 13 24.85 0.30 . 1 . . . A 10 LEU CD2 . 18770 1 120 . 1 1 10 10 LEU N N 15 118.57 0.30 . 1 . . . A 10 LEU N . 18770 1 121 . 1 1 11 11 ILE H H 1 7.75 0.02 . 1 . . . A 11 ILE H . 18770 1 122 . 1 1 11 11 ILE HA H 1 3.72 0.02 . 1 . . . A 11 ILE HA . 18770 1 123 . 1 1 11 11 ILE HB H 1 2.10 0.02 . 1 . . . A 11 ILE HB . 18770 1 124 . 1 1 11 11 ILE HG12 H 1 1.24 0.02 . 2 . . . A 11 ILE HG12 . 18770 1 125 . 1 1 11 11 ILE HG13 H 1 2.01 0.02 . 2 . . . A 11 ILE HG13 . 18770 1 126 . 1 1 11 11 ILE HG21 H 1 0.96 0.02 . 1 . . . A 11 ILE HG21 . 18770 1 127 . 1 1 11 11 ILE HG22 H 1 0.96 0.02 . 1 . . . A 11 ILE HG22 . 18770 1 128 . 1 1 11 11 ILE HG23 H 1 0.96 0.02 . 1 . . . A 11 ILE HG23 . 18770 1 129 . 1 1 11 11 ILE HD11 H 1 1.00 0.02 . 1 . . . A 11 ILE HD11 . 18770 1 130 . 1 1 11 11 ILE HD12 H 1 1.00 0.02 . 1 . . . A 11 ILE HD12 . 18770 1 131 . 1 1 11 11 ILE HD13 H 1 1.00 0.02 . 1 . . . A 11 ILE HD13 . 18770 1 132 . 1 1 11 11 ILE C C 13 177.29 0.30 . 1 . . . A 11 ILE C . 18770 1 133 . 1 1 11 11 ILE CA C 13 65.44 0.30 . 1 . . . A 11 ILE CA . 18770 1 134 . 1 1 11 11 ILE CG2 C 13 18.24 0.30 . 1 . . . A 11 ILE CG2 . 18770 1 135 . 1 1 11 11 ILE CD1 C 13 13.94 0.30 . 1 . . . A 11 ILE CD1 . 18770 1 136 . 1 1 11 11 ILE N N 15 118.10 0.30 . 1 . . . A 11 ILE N . 18770 1 137 . 1 1 12 12 ILE H H 1 7.78 0.02 . 1 . . . A 12 ILE H . 18770 1 138 . 1 1 12 12 ILE HA H 1 3.59 0.02 . 1 . . . A 12 ILE HA . 18770 1 139 . 1 1 12 12 ILE HB H 1 2.05 0.02 . 1 . . . A 12 ILE HB . 18770 1 140 . 1 1 12 12 ILE HG12 H 1 1.07 0.02 . 2 . . . A 12 ILE HG12 . 18770 1 141 . 1 1 12 12 ILE HG13 H 1 1.86 0.02 . 2 . . . A 12 ILE HG13 . 18770 1 142 . 1 1 12 12 ILE HG21 H 1 0.86 0.02 . 1 . . . A 12 ILE HG21 . 18770 1 143 . 1 1 12 12 ILE HG22 H 1 0.86 0.02 . 1 . . . A 12 ILE HG22 . 18770 1 144 . 1 1 12 12 ILE HG23 H 1 0.86 0.02 . 1 . . . A 12 ILE HG23 . 18770 1 145 . 1 1 12 12 ILE HD11 H 1 0.79 0.02 . 1 . . . A 12 ILE HD11 . 18770 1 146 . 1 1 12 12 ILE HD12 H 1 0.79 0.02 . 1 . . . A 12 ILE HD12 . 18770 1 147 . 1 1 12 12 ILE HD13 H 1 0.79 0.02 . 1 . . . A 12 ILE HD13 . 18770 1 148 . 1 1 12 12 ILE C C 13 176.92 0.30 . 1 . . . A 12 ILE C . 18770 1 149 . 1 1 12 12 ILE CA C 13 65.67 0.30 . 1 . . . A 12 ILE CA . 18770 1 150 . 1 1 12 12 ILE CG2 C 13 18.03 0.30 . 1 . . . A 12 ILE CG2 . 18770 1 151 . 1 1 12 12 ILE CD1 C 13 13.62 0.30 . 1 . . . A 12 ILE CD1 . 18770 1 152 . 1 1 12 12 ILE N N 15 119.20 0.30 . 1 . . . A 12 ILE N . 18770 1 153 . 1 1 13 13 ALA H H 1 8.43 0.02 . 1 . . . A 13 ALA H . 18770 1 154 . 1 1 13 13 ALA HA H 1 3.87 0.02 . 1 . . . A 13 ALA HA . 18770 1 155 . 1 1 13 13 ALA HB1 H 1 1.47 0.02 . 1 . . . A 13 ALA HB1 . 18770 1 156 . 1 1 13 13 ALA HB2 H 1 1.47 0.02 . 1 . . . A 13 ALA HB2 . 18770 1 157 . 1 1 13 13 ALA HB3 H 1 1.47 0.02 . 1 . . . A 13 ALA HB3 . 18770 1 158 . 1 1 13 13 ALA C C 13 178.60 0.30 . 1 . . . A 13 ALA C . 18770 1 159 . 1 1 13 13 ALA CA C 13 55.96 0.30 . 1 . . . A 13 ALA CA . 18770 1 160 . 1 1 13 13 ALA CB C 13 18.64 0.30 . 1 . . . A 13 ALA CB . 18770 1 161 . 1 1 13 13 ALA N N 15 121.38 0.30 . 1 . . . A 13 ALA N . 18770 1 162 . 1 1 14 14 VAL H H 1 8.24 0.02 . 1 . . . A 14 VAL H . 18770 1 163 . 1 1 14 14 VAL HA H 1 3.48 0.02 . 1 . . . A 14 VAL HA . 18770 1 164 . 1 1 14 14 VAL HB H 1 2.32 0.02 . 1 . . . A 14 VAL HB . 18770 1 165 . 1 1 14 14 VAL HG11 H 1 0.91 0.02 . 1 . . . A 14 VAL HG11 . 18770 1 166 . 1 1 14 14 VAL HG12 H 1 0.91 0.02 . 1 . . . A 14 VAL HG12 . 18770 1 167 . 1 1 14 14 VAL HG13 H 1 0.91 0.02 . 1 . . . A 14 VAL HG13 . 18770 1 168 . 1 1 14 14 VAL HG21 H 1 1.08 0.02 . 1 . . . A 14 VAL HG21 . 18770 1 169 . 1 1 14 14 VAL HG22 H 1 1.08 0.02 . 1 . . . A 14 VAL HG22 . 18770 1 170 . 1 1 14 14 VAL HG23 H 1 1.08 0.02 . 1 . . . A 14 VAL HG23 . 18770 1 171 . 1 1 14 14 VAL C C 13 177.27 0.30 . 1 . . . A 14 VAL C . 18770 1 172 . 1 1 14 14 VAL CA C 13 67.53 0.30 . 1 . . . A 14 VAL CA . 18770 1 173 . 1 1 14 14 VAL CG1 C 13 22.19 0.30 . 1 . . . A 14 VAL CG1 . 18770 1 174 . 1 1 14 14 VAL CG2 C 13 24.11 0.30 . 1 . . . A 14 VAL CG2 . 18770 1 175 . 1 1 14 14 VAL N N 15 116.96 0.30 . 1 . . . A 14 VAL N . 18770 1 176 . 1 1 15 15 ILE H H 1 8.11 0.02 . 1 . . . A 15 ILE H . 18770 1 177 . 1 1 15 15 ILE HA H 1 3.58 0.02 . 1 . . . A 15 ILE HA . 18770 1 178 . 1 1 15 15 ILE HB H 1 2.14 0.02 . 1 . . . A 15 ILE HB . 18770 1 179 . 1 1 15 15 ILE HG12 H 1 1.16 0.02 . 2 . . . A 15 ILE HG12 . 18770 1 180 . 1 1 15 15 ILE HG13 H 1 1.96 0.02 . 2 . . . A 15 ILE HG13 . 18770 1 181 . 1 1 15 15 ILE HG21 H 1 0.88 0.02 . 1 . . . A 15 ILE HG21 . 18770 1 182 . 1 1 15 15 ILE HG22 H 1 0.88 0.02 . 1 . . . A 15 ILE HG22 . 18770 1 183 . 1 1 15 15 ILE HG23 H 1 0.88 0.02 . 1 . . . A 15 ILE HG23 . 18770 1 184 . 1 1 15 15 ILE HD11 H 1 0.81 0.02 . 1 . . . A 15 ILE HD11 . 18770 1 185 . 1 1 15 15 ILE HD12 H 1 0.81 0.02 . 1 . . . A 15 ILE HD12 . 18770 1 186 . 1 1 15 15 ILE HD13 H 1 0.81 0.02 . 1 . . . A 15 ILE HD13 . 18770 1 187 . 1 1 15 15 ILE C C 13 177.46 0.30 . 1 . . . A 15 ILE C . 18770 1 188 . 1 1 15 15 ILE CA C 13 66.42 0.30 . 1 . . . A 15 ILE CA . 18770 1 189 . 1 1 15 15 ILE CG2 C 13 18.07 0.30 . 1 . . . A 15 ILE CG2 . 18770 1 190 . 1 1 15 15 ILE CD1 C 13 14.00 0.30 . 1 . . . A 15 ILE CD1 . 18770 1 191 . 1 1 15 15 ILE N N 15 119.67 0.30 . 1 . . . A 15 ILE N . 18770 1 192 . 1 1 16 16 VAL H H 1 8.51 0.02 . 1 . . . A 16 VAL H . 18770 1 193 . 1 1 16 16 VAL HA H 1 3.72 0.02 . 1 . . . A 16 VAL HA . 18770 1 194 . 1 1 16 16 VAL HB H 1 2.38 0.02 . 1 . . . A 16 VAL HB . 18770 1 195 . 1 1 16 16 VAL HG11 H 1 1.02 0.02 . 1 . . . A 16 VAL HG11 . 18770 1 196 . 1 1 16 16 VAL HG12 H 1 1.02 0.02 . 1 . . . A 16 VAL HG12 . 18770 1 197 . 1 1 16 16 VAL HG13 H 1 1.02 0.02 . 1 . . . A 16 VAL HG13 . 18770 1 198 . 1 1 16 16 VAL HG21 H 1 1.13 0.02 . 1 . . . A 16 VAL HG21 . 18770 1 199 . 1 1 16 16 VAL HG22 H 1 1.13 0.02 . 1 . . . A 16 VAL HG22 . 18770 1 200 . 1 1 16 16 VAL HG23 H 1 1.13 0.02 . 1 . . . A 16 VAL HG23 . 18770 1 201 . 1 1 16 16 VAL C C 13 178.12 0.30 . 1 . . . A 16 VAL C . 18770 1 202 . 1 1 16 16 VAL CA C 13 67.83 0.30 . 1 . . . A 16 VAL CA . 18770 1 203 . 1 1 16 16 VAL CG1 C 13 22.84 0.30 . 1 . . . A 16 VAL CG1 . 18770 1 204 . 1 1 16 16 VAL CG2 C 13 24.12 0.30 . 1 . . . A 16 VAL CG2 . 18770 1 205 . 1 1 16 16 VAL N N 15 118.47 0.30 . 1 . . . A 16 VAL N . 18770 1 206 . 1 1 17 17 VAL H H 1 8.38 0.02 . 1 . . . A 17 VAL H . 18770 1 207 . 1 1 17 17 VAL HA H 1 3.57 0.02 . 1 . . . A 17 VAL HA . 18770 1 208 . 1 1 17 17 VAL HB H 1 2.29 0.02 . 1 . . . A 17 VAL HB . 18770 1 209 . 1 1 17 17 VAL HG11 H 1 0.97 0.02 . 1 . . . A 17 VAL HG11 . 18770 1 210 . 1 1 17 17 VAL HG12 H 1 0.97 0.02 . 1 . . . A 17 VAL HG12 . 18770 1 211 . 1 1 17 17 VAL HG13 H 1 0.97 0.02 . 1 . . . A 17 VAL HG13 . 18770 1 212 . 1 1 17 17 VAL HG21 H 1 1.09 0.02 . 1 . . . A 17 VAL HG21 . 18770 1 213 . 1 1 17 17 VAL HG22 H 1 1.09 0.02 . 1 . . . A 17 VAL HG22 . 18770 1 214 . 1 1 17 17 VAL HG23 H 1 1.09 0.02 . 1 . . . A 17 VAL HG23 . 18770 1 215 . 1 1 17 17 VAL C C 13 178.08 0.30 . 1 . . . A 17 VAL C . 18770 1 216 . 1 1 17 17 VAL CA C 13 67.53 0.30 . 1 . . . A 17 VAL CA . 18770 1 217 . 1 1 17 17 VAL CG1 C 13 22.77 0.30 . 1 . . . A 17 VAL CG1 . 18770 1 218 . 1 1 17 17 VAL CG2 C 13 24.31 0.30 . 1 . . . A 17 VAL CG2 . 18770 1 219 . 1 1 17 17 VAL N N 15 120.38 0.30 . 1 . . . A 17 VAL N . 18770 1 220 . 1 1 18 18 LEU H H 1 8.36 0.02 . 1 . . . A 18 LEU H . 18770 1 221 . 1 1 18 18 LEU HA H 1 4.04 0.02 . 1 . . . A 18 LEU HA . 18770 1 222 . 1 1 18 18 LEU HB2 H 1 1.99 0.02 . 1 . . . A 18 LEU HB2 . 18770 1 223 . 1 1 18 18 LEU HB3 H 1 1.99 0.02 . 1 . . . A 18 LEU HB3 . 18770 1 224 . 1 1 18 18 LEU HG H 1 1.44 0.02 . 1 . . . A 18 LEU HG . 18770 1 225 . 1 1 18 18 LEU HD11 H 1 0.85 0.02 . 1 . . . A 18 LEU HD11 . 18770 1 226 . 1 1 18 18 LEU HD12 H 1 0.85 0.02 . 1 . . . A 18 LEU HD12 . 18770 1 227 . 1 1 18 18 LEU HD13 H 1 0.85 0.02 . 1 . . . A 18 LEU HD13 . 18770 1 228 . 1 1 18 18 LEU HD21 H 1 0.88 0.02 . 1 . . . A 18 LEU HD21 . 18770 1 229 . 1 1 18 18 LEU HD22 H 1 0.88 0.02 . 1 . . . A 18 LEU HD22 . 18770 1 230 . 1 1 18 18 LEU HD23 H 1 0.88 0.02 . 1 . . . A 18 LEU HD23 . 18770 1 231 . 1 1 18 18 LEU C C 13 177.82 0.30 . 1 . . . A 18 LEU C . 18770 1 232 . 1 1 18 18 LEU CA C 13 57.99 0.30 . 1 . . . A 18 LEU CA . 18770 1 233 . 1 1 18 18 LEU CD1 C 13 26.61 0.30 . 1 . . . A 18 LEU CD1 . 18770 1 234 . 1 1 18 18 LEU CD2 C 13 24.04 0.30 . 1 . . . A 18 LEU CD2 . 18770 1 235 . 1 1 18 18 LEU N N 15 120.34 0.30 . 1 . . . A 18 LEU N . 18770 1 236 . 1 1 19 19 LEU H H 1 8.19 0.02 . 1 . . . A 19 LEU H . 18770 1 237 . 1 1 19 19 LEU HA H 1 4.05 0.02 . 1 . . . A 19 LEU HA . 18770 1 238 . 1 1 19 19 LEU HB2 H 1 1.62 0.02 . 1 . . . A 19 LEU HB2 . 18770 1 239 . 1 1 19 19 LEU HD11 H 1 0.76 0.02 . 1 . . . A 19 LEU HD11 . 18770 1 240 . 1 1 19 19 LEU HD12 H 1 0.76 0.02 . 1 . . . A 19 LEU HD12 . 18770 1 241 . 1 1 19 19 LEU HD13 H 1 0.76 0.02 . 1 . . . A 19 LEU HD13 . 18770 1 242 . 1 1 19 19 LEU HD21 H 1 0.71 0.02 . 1 . . . A 19 LEU HD21 . 18770 1 243 . 1 1 19 19 LEU HD22 H 1 0.71 0.02 . 1 . . . A 19 LEU HD22 . 18770 1 244 . 1 1 19 19 LEU HD23 H 1 0.71 0.02 . 1 . . . A 19 LEU HD23 . 18770 1 245 . 1 1 19 19 LEU C C 13 178.25 0.30 . 1 . . . A 19 LEU C . 18770 1 246 . 1 1 19 19 LEU CA C 13 57.27 0.30 . 1 . . . A 19 LEU CA . 18770 1 247 . 1 1 19 19 LEU CD1 C 13 26.22 0.30 . 1 . . . A 19 LEU CD1 . 18770 1 248 . 1 1 19 19 LEU CD2 C 13 24.20 0.30 . 1 . . . A 19 LEU CD2 . 18770 1 249 . 1 1 19 19 LEU N N 15 116.04 0.30 . 1 . . . A 19 LEU N . 18770 1 250 . 1 1 20 20 PHE H H 1 8.28 0.02 . 1 . . . A 20 PHE H . 18770 1 251 . 1 1 20 20 PHE HA H 1 4.01 0.02 . 1 . . . A 20 PHE HA . 18770 1 252 . 1 1 20 20 PHE HB2 H 1 2.98 0.02 . 2 . . . A 20 PHE HB2 . 18770 1 253 . 1 1 20 20 PHE HB3 H 1 3.22 0.02 . 2 . . . A 20 PHE HB3 . 18770 1 254 . 1 1 20 20 PHE HD1 H 1 7.50 0.02 . 1 . . . A 20 PHE HD1 . 18770 1 255 . 1 1 20 20 PHE HE1 H 1 7.27 0.02 . 3 . . . A 20 PHE HE1 . 18770 1 256 . 1 1 20 20 PHE HE2 H 1 7.17 0.02 . 3 . . . A 20 PHE HE2 . 18770 1 257 . 1 1 20 20 PHE C C 13 177.00 0.30 . 1 . . . A 20 PHE C . 18770 1 258 . 1 1 20 20 PHE CA C 13 59.23 0.30 . 1 . . . A 20 PHE CA . 18770 1 259 . 1 1 20 20 PHE CD1 C 13 132.52 0.30 . 1 . . . A 20 PHE CD1 . 18770 1 260 . 1 1 20 20 PHE CD2 C 13 127.95 0.30 . 1 . . . A 20 PHE CD2 . 18770 1 261 . 1 1 20 20 PHE CE1 C 13 131.20 0.30 . 1 . . . A 20 PHE CE1 . 18770 1 262 . 1 1 20 20 PHE CE2 C 13 129.38 0.30 . 1 . . . A 20 PHE CE2 . 18770 1 263 . 1 1 20 20 PHE CZ C 13 125.06 0.30 . 1 . . . A 20 PHE CZ . 18770 1 264 . 1 1 20 20 PHE N N 15 114.31 0.30 . 1 . . . A 20 PHE N . 18770 1 265 . 1 1 21 21 GLY H H 1 8.21 0.02 . 1 . . . A 21 GLY H . 18770 1 266 . 1 1 21 21 GLY HA2 H 1 4.38 0.02 . 2 . . . A 21 GLY HA2 . 18770 1 267 . 1 1 21 21 GLY HA3 H 1 4.23 0.02 . 2 . . . A 21 GLY HA3 . 18770 1 268 . 1 1 21 21 GLY CA C 13 46.43 0.30 . 1 . . . A 21 GLY CA . 18770 1 269 . 1 1 21 21 GLY N N 15 109.42 0.30 . 1 . . . A 21 GLY N . 18770 1 270 . 1 1 22 22 PRO HA H 1 4.32 0.02 . 1 . . . A 22 PRO HA . 18770 1 271 . 1 1 22 22 PRO C C 13 177.64 0.30 . 1 . . . A 22 PRO C . 18770 1 272 . 1 1 22 22 PRO CA C 13 65.00 0.30 . 1 . . . A 22 PRO CA . 18770 1 273 . 1 1 23 23 LYS H H 1 8.45 0.02 . 1 . . . A 23 LYS H . 18770 1 274 . 1 1 23 23 LYS HA H 1 4.17 0.02 . 1 . . . A 23 LYS HA . 18770 1 275 . 1 1 23 23 LYS HB2 H 1 1.93 0.02 . 1 . . . A 23 LYS HB2 . 18770 1 276 . 1 1 23 23 LYS HB3 H 1 1.93 0.02 . 1 . . . A 23 LYS HB3 . 18770 1 277 . 1 1 23 23 LYS HG2 H 1 1.61 0.02 . 1 . . . A 23 LYS HG2 . 18770 1 278 . 1 1 23 23 LYS HG3 H 1 1.61 0.02 . 1 . . . A 23 LYS HG3 . 18770 1 279 . 1 1 23 23 LYS HD2 H 1 1.77 0.02 . 1 . . . A 23 LYS HD2 . 18770 1 280 . 1 1 23 23 LYS HD3 H 1 1.77 0.02 . 1 . . . A 23 LYS HD3 . 18770 1 281 . 1 1 23 23 LYS C C 13 178.65 0.30 . 1 . . . A 23 LYS C . 18770 1 282 . 1 1 23 23 LYS CA C 13 59.15 0.30 . 1 . . . A 23 LYS CA . 18770 1 283 . 1 1 23 23 LYS N N 15 118.97 0.30 . 1 . . . A 23 LYS N . 18770 1 284 . 1 1 24 24 LYS H H 1 8.16 0.02 . 1 . . . A 24 LYS H . 18770 1 285 . 1 1 24 24 LYS HA H 1 4.33 0.02 . 1 . . . A 24 LYS HA . 18770 1 286 . 1 1 24 24 LYS HB2 H 1 1.90 0.02 . 1 . . . A 24 LYS HB2 . 18770 1 287 . 1 1 24 24 LYS HB3 H 1 1.90 0.02 . 1 . . . A 24 LYS HB3 . 18770 1 288 . 1 1 24 24 LYS HG2 H 1 1.46 0.02 . 1 . . . A 24 LYS HG2 . 18770 1 289 . 1 1 24 24 LYS HG3 H 1 1.46 0.02 . 1 . . . A 24 LYS HG3 . 18770 1 290 . 1 1 24 24 LYS HD2 H 1 1.79 0.02 . 1 . . . A 24 LYS HD2 . 18770 1 291 . 1 1 24 24 LYS HD3 H 1 1.79 0.02 . 1 . . . A 24 LYS HD3 . 18770 1 292 . 1 1 24 24 LYS C C 13 177.95 0.30 . 1 . . . A 24 LYS C . 18770 1 293 . 1 1 24 24 LYS CA C 13 57.19 0.30 . 1 . . . A 24 LYS CA . 18770 1 294 . 1 1 24 24 LYS N N 15 119.99 0.30 . 1 . . . A 24 LYS N . 18770 1 295 . 1 1 25 25 LEU H H 1 7.85 0.02 . 1 . . . A 25 LEU H . 18770 1 296 . 1 1 25 25 LEU HA H 1 4.13 0.02 . 1 . . . A 25 LEU HA . 18770 1 297 . 1 1 25 25 LEU HB2 H 1 1.81 0.02 . 1 . . . A 25 LEU HB2 . 18770 1 298 . 1 1 25 25 LEU HB3 H 1 1.81 0.02 . 1 . . . A 25 LEU HB3 . 18770 1 299 . 1 1 25 25 LEU HG H 1 1.61 0.02 . 1 . . . A 25 LEU HG . 18770 1 300 . 1 1 25 25 LEU HD11 H 1 0.93 0.02 . 1 . . . A 25 LEU HD11 . 18770 1 301 . 1 1 25 25 LEU HD12 H 1 0.93 0.02 . 1 . . . A 25 LEU HD12 . 18770 1 302 . 1 1 25 25 LEU HD13 H 1 0.93 0.02 . 1 . . . A 25 LEU HD13 . 18770 1 303 . 1 1 25 25 LEU HD21 H 1 0.83 0.02 . 1 . . . A 25 LEU HD21 . 18770 1 304 . 1 1 25 25 LEU HD22 H 1 0.83 0.02 . 1 . . . A 25 LEU HD22 . 18770 1 305 . 1 1 25 25 LEU HD23 H 1 0.83 0.02 . 1 . . . A 25 LEU HD23 . 18770 1 306 . 1 1 25 25 LEU C C 13 177.98 0.30 . 1 . . . A 25 LEU C . 18770 1 307 . 1 1 25 25 LEU CA C 13 57.13 0.30 . 1 . . . A 25 LEU CA . 18770 1 308 . 1 1 25 25 LEU CD1 C 13 26.21 0.30 . 1 . . . A 25 LEU CD1 . 18770 1 309 . 1 1 25 25 LEU CD2 C 13 24.47 0.30 . 1 . . . A 25 LEU CD2 . 18770 1 310 . 1 1 25 25 LEU N N 15 119.39 0.30 . 1 . . . A 25 LEU N . 18770 1 311 . 1 1 26 26 GLY H H 1 8.28 0.02 . 1 . . . A 26 GLY H . 18770 1 312 . 1 1 26 26 GLY HA2 H 1 3.96 0.02 . 2 . . . A 26 GLY HA2 . 18770 1 313 . 1 1 26 26 GLY HA3 H 1 3.86 0.02 . 2 . . . A 26 GLY HA3 . 18770 1 314 . 1 1 26 26 GLY C C 13 175.11 0.30 . 1 . . . A 26 GLY C . 18770 1 315 . 1 1 26 26 GLY CA C 13 46.79 0.30 . 1 . . . A 26 GLY CA . 18770 1 316 . 1 1 26 26 GLY N N 15 105.89 0.30 . 1 . . . A 26 GLY N . 18770 1 317 . 1 1 27 27 SER H H 1 8.02 0.02 . 1 . . . A 27 SER H . 18770 1 318 . 1 1 27 27 SER HA H 1 4.44 0.02 . 1 . . . A 27 SER HA . 18770 1 319 . 1 1 27 27 SER HB2 H 1 4.00 0.02 . 1 . . . A 27 SER HB2 . 18770 1 320 . 1 1 27 27 SER HB3 H 1 4.00 0.02 . 1 . . . A 27 SER HB3 . 18770 1 321 . 1 1 27 27 SER C C 13 175.75 0.30 . 1 . . . A 27 SER C . 18770 1 322 . 1 1 27 27 SER CA C 13 60.19 0.30 . 1 . . . A 27 SER CA . 18770 1 323 . 1 1 27 27 SER N N 15 117.00 0.30 . 1 . . . A 27 SER N . 18770 1 324 . 1 1 28 28 ILE H H 1 7.87 0.02 . 1 . . . A 28 ILE H . 18770 1 325 . 1 1 28 28 ILE HA H 1 4.09 0.02 . 1 . . . A 28 ILE HA . 18770 1 326 . 1 1 28 28 ILE HB H 1 1.98 0.02 . 1 . . . A 28 ILE HB . 18770 1 327 . 1 1 28 28 ILE HG12 H 1 1.26 0.02 . 2 . . . A 28 ILE HG12 . 18770 1 328 . 1 1 28 28 ILE HG13 H 1 1.67 0.02 . 2 . . . A 28 ILE HG13 . 18770 1 329 . 1 1 28 28 ILE HG21 H 1 0.96 0.02 . 1 . . . A 28 ILE HG21 . 18770 1 330 . 1 1 28 28 ILE HG22 H 1 0.96 0.02 . 1 . . . A 28 ILE HG22 . 18770 1 331 . 1 1 28 28 ILE HG23 H 1 0.96 0.02 . 1 . . . A 28 ILE HG23 . 18770 1 332 . 1 1 28 28 ILE HD11 H 1 0.86 0.02 . 1 . . . A 28 ILE HD11 . 18770 1 333 . 1 1 28 28 ILE HD12 H 1 0.86 0.02 . 1 . . . A 28 ILE HD12 . 18770 1 334 . 1 1 28 28 ILE HD13 H 1 0.86 0.02 . 1 . . . A 28 ILE HD13 . 18770 1 335 . 1 1 28 28 ILE C C 13 177.04 0.30 . 1 . . . A 28 ILE C . 18770 1 336 . 1 1 28 28 ILE CA C 13 63.66 0.30 . 1 . . . A 28 ILE CA . 18770 1 337 . 1 1 28 28 ILE CG2 C 13 18.31 0.30 . 1 . . . A 28 ILE CG2 . 18770 1 338 . 1 1 28 28 ILE CD1 C 13 14.37 0.30 . 1 . . . A 28 ILE CD1 . 18770 1 339 . 1 1 28 28 ILE N N 15 121.65 0.30 . 1 . . . A 28 ILE N . 18770 1 340 . 1 1 29 29 GLY H H 1 8.37 0.02 . 1 . . . A 29 GLY H . 18770 1 341 . 1 1 29 29 GLY HA2 H 1 4.04 0.02 . 2 . . . A 29 GLY HA2 . 18770 1 342 . 1 1 29 29 GLY HA3 H 1 3.84 0.02 . 2 . . . A 29 GLY HA3 . 18770 1 343 . 1 1 29 29 GLY C C 13 174.58 0.30 . 1 . . . A 29 GLY C . 18770 1 344 . 1 1 29 29 GLY CA C 13 46.68 0.30 . 1 . . . A 29 GLY CA . 18770 1 345 . 1 1 29 29 GLY N N 15 108.41 0.30 . 1 . . . A 29 GLY N . 18770 1 346 . 1 1 30 30 SER H H 1 8.06 0.02 . 1 . . . A 30 SER H . 18770 1 347 . 1 1 30 30 SER HA H 1 4.32 0.02 . 1 . . . A 30 SER HA . 18770 1 348 . 1 1 30 30 SER HB2 H 1 3.98 0.02 . 2 . . . A 30 SER HB2 . 18770 1 349 . 1 1 30 30 SER HB3 H 1 3.84 0.02 . 2 . . . A 30 SER HB3 . 18770 1 350 . 1 1 30 30 SER C C 13 175.83 0.30 . 1 . . . A 30 SER C . 18770 1 351 . 1 1 30 30 SER CA C 13 60.77 0.30 . 1 . . . A 30 SER CA . 18770 1 352 . 1 1 30 30 SER N N 15 116.09 0.30 . 1 . . . A 30 SER N . 18770 1 353 . 1 1 31 31 ASP H H 1 8.24 0.02 . 1 . . . A 31 ASP H . 18770 1 354 . 1 1 31 31 ASP HA H 1 4.62 0.02 . 1 . . . A 31 ASP HA . 18770 1 355 . 1 1 31 31 ASP HB2 H 1 2.75 0.02 . 1 . . . A 31 ASP HB2 . 18770 1 356 . 1 1 31 31 ASP C C 13 177.69 0.30 . 1 . . . A 31 ASP C . 18770 1 357 . 1 1 31 31 ASP CA C 13 55.71 0.30 . 1 . . . A 31 ASP CA . 18770 1 358 . 1 1 31 31 ASP N N 15 122.82 0.30 . 1 . . . A 31 ASP N . 18770 1 359 . 1 1 32 32 LEU H H 1 8.39 0.02 . 1 . . . A 32 LEU H . 18770 1 360 . 1 1 32 32 LEU HA H 1 4.19 0.02 . 1 . . . A 32 LEU HA . 18770 1 361 . 1 1 32 32 LEU HB2 H 1 1.83 0.02 . 1 . . . A 32 LEU HB2 . 18770 1 362 . 1 1 32 32 LEU HB3 H 1 1.83 0.02 . 1 . . . A 32 LEU HB3 . 18770 1 363 . 1 1 32 32 LEU HG H 1 1.66 0.02 . 1 . . . A 32 LEU HG . 18770 1 364 . 1 1 32 32 LEU HD11 H 1 0.96 0.02 . 1 . . . A 32 LEU HD11 . 18770 1 365 . 1 1 32 32 LEU HD12 H 1 0.96 0.02 . 1 . . . A 32 LEU HD12 . 18770 1 366 . 1 1 32 32 LEU HD13 H 1 0.96 0.02 . 1 . . . A 32 LEU HD13 . 18770 1 367 . 1 1 32 32 LEU HD21 H 1 0.92 0.02 . 1 . . . A 32 LEU HD21 . 18770 1 368 . 1 1 32 32 LEU HD22 H 1 0.92 0.02 . 1 . . . A 32 LEU HD22 . 18770 1 369 . 1 1 32 32 LEU HD23 H 1 0.92 0.02 . 1 . . . A 32 LEU HD23 . 18770 1 370 . 1 1 32 32 LEU C C 13 178.58 0.30 . 1 . . . A 32 LEU C . 18770 1 371 . 1 1 32 32 LEU CA C 13 57.51 0.30 . 1 . . . A 32 LEU CA . 18770 1 372 . 1 1 32 32 LEU CD1 C 13 25.76 0.30 . 1 . . . A 32 LEU CD1 . 18770 1 373 . 1 1 32 32 LEU CD2 C 13 24.98 0.30 . 1 . . . A 32 LEU CD2 . 18770 1 374 . 1 1 32 32 LEU N N 15 123.09 0.30 . 1 . . . A 32 LEU N . 18770 1 375 . 1 1 33 33 GLY H H 1 8.56 0.02 . 1 . . . A 33 GLY H . 18770 1 376 . 1 1 33 33 GLY HA2 H 1 4.03 0.02 . 2 . . . A 33 GLY HA2 . 18770 1 377 . 1 1 33 33 GLY HA3 H 1 3.73 0.02 . 2 . . . A 33 GLY HA3 . 18770 1 378 . 1 1 33 33 GLY C C 13 175.56 0.30 . 1 . . . A 33 GLY C . 18770 1 379 . 1 1 33 33 GLY CA C 13 47.23 0.30 . 1 . . . A 33 GLY CA . 18770 1 380 . 1 1 33 33 GLY N N 15 107.33 0.30 . 1 . . . A 33 GLY N . 18770 1 381 . 1 1 34 34 ALA H H 1 8.09 0.02 . 1 . . . A 34 ALA H . 18770 1 382 . 1 1 34 34 ALA HA H 1 4.21 0.02 . 1 . . . A 34 ALA HA . 18770 1 383 . 1 1 34 34 ALA HB1 H 1 1.50 0.02 . 1 . . . A 34 ALA HB1 . 18770 1 384 . 1 1 34 34 ALA HB2 H 1 1.50 0.02 . 1 . . . A 34 ALA HB2 . 18770 1 385 . 1 1 34 34 ALA HB3 H 1 1.50 0.02 . 1 . . . A 34 ALA HB3 . 18770 1 386 . 1 1 34 34 ALA C C 13 180.04 0.30 . 1 . . . A 34 ALA C . 18770 1 387 . 1 1 34 34 ALA CA C 13 54.70 0.30 . 1 . . . A 34 ALA CA . 18770 1 388 . 1 1 34 34 ALA CB C 13 19.29 0.30 . 1 . . . A 34 ALA CB . 18770 1 389 . 1 1 34 34 ALA N N 15 123.92 0.30 . 1 . . . A 34 ALA N . 18770 1 390 . 1 1 35 35 SER H H 1 8.04 0.02 . 1 . . . A 35 SER H . 18770 1 391 . 1 1 35 35 SER HA H 1 4.40 0.02 . 1 . . . A 35 SER HA . 18770 1 392 . 1 1 35 35 SER HB2 H 1 4.08 0.02 . 2 . . . A 35 SER HB2 . 18770 1 393 . 1 1 35 35 SER HB3 H 1 3.86 0.02 . 2 . . . A 35 SER HB3 . 18770 1 394 . 1 1 35 35 SER C C 13 175.63 0.30 . 1 . . . A 35 SER C . 18770 1 395 . 1 1 35 35 SER CA C 13 61.66 0.30 . 1 . . . A 35 SER CA . 18770 1 396 . 1 1 35 35 SER N N 15 116.06 0.30 . 1 . . . A 35 SER N . 18770 1 397 . 1 1 36 36 ILE H H 1 8.28 0.02 . 1 . . . A 36 ILE H . 18770 1 398 . 1 1 36 36 ILE HA H 1 3.88 0.02 . 1 . . . A 36 ILE HA . 18770 1 399 . 1 1 36 36 ILE HB H 1 2.04 0.02 . 1 . . . A 36 ILE HB . 18770 1 400 . 1 1 36 36 ILE HG12 H 1 1.20 0.02 . 2 . . . A 36 ILE HG12 . 18770 1 401 . 1 1 36 36 ILE HG13 H 1 1.76 0.02 . 2 . . . A 36 ILE HG13 . 18770 1 402 . 1 1 36 36 ILE HG21 H 1 1.00 0.02 . 1 . . . A 36 ILE HG21 . 18770 1 403 . 1 1 36 36 ILE HG22 H 1 1.00 0.02 . 1 . . . A 36 ILE HG22 . 18770 1 404 . 1 1 36 36 ILE HG23 H 1 1.00 0.02 . 1 . . . A 36 ILE HG23 . 18770 1 405 . 1 1 36 36 ILE HD11 H 1 0.91 0.02 . 1 . . . A 36 ILE HD11 . 18770 1 406 . 1 1 36 36 ILE HD12 H 1 0.91 0.02 . 1 . . . A 36 ILE HD12 . 18770 1 407 . 1 1 36 36 ILE HD13 H 1 0.91 0.02 . 1 . . . A 36 ILE HD13 . 18770 1 408 . 1 1 36 36 ILE C C 13 177.33 0.30 . 1 . . . A 36 ILE C . 18770 1 409 . 1 1 36 36 ILE CA C 13 64.52 0.30 . 1 . . . A 36 ILE CA . 18770 1 410 . 1 1 36 36 ILE CG2 C 13 18.40 0.30 . 1 . . . A 36 ILE CG2 . 18770 1 411 . 1 1 36 36 ILE CD1 C 13 14.06 0.30 . 1 . . . A 36 ILE CD1 . 18770 1 412 . 1 1 36 36 ILE N N 15 122.33 0.30 . 1 . . . A 36 ILE N . 18770 1 413 . 1 1 37 37 LYS H H 1 8.13 0.02 . 1 . . . A 37 LYS H . 18770 1 414 . 1 1 37 37 LYS HA H 1 4.04 0.02 . 1 . . . A 37 LYS HA . 18770 1 415 . 1 1 37 37 LYS HB2 H 1 1.92 0.02 . 1 . . . A 37 LYS HB2 . 18770 1 416 . 1 1 37 37 LYS HB3 H 1 1.92 0.02 . 1 . . . A 37 LYS HB3 . 18770 1 417 . 1 1 37 37 LYS HG2 H 1 1.54 0.02 . 1 . . . A 37 LYS HG2 . 18770 1 418 . 1 1 37 37 LYS HG3 H 1 1.54 0.02 . 1 . . . A 37 LYS HG3 . 18770 1 419 . 1 1 37 37 LYS HD2 H 1 1.77 0.02 . 1 . . . A 37 LYS HD2 . 18770 1 420 . 1 1 37 37 LYS HD3 H 1 1.77 0.02 . 1 . . . A 37 LYS HD3 . 18770 1 421 . 1 1 37 37 LYS C C 13 178.95 0.30 . 1 . . . A 37 LYS C . 18770 1 422 . 1 1 37 37 LYS CA C 13 59.73 0.30 . 1 . . . A 37 LYS CA . 18770 1 423 . 1 1 37 37 LYS N N 15 121.05 0.30 . 1 . . . A 37 LYS N . 18770 1 424 . 1 1 38 38 GLY H H 1 8.21 0.02 . 1 . . . A 38 GLY H . 18770 1 425 . 1 1 38 38 GLY HA2 H 1 3.99 0.02 . 2 . . . A 38 GLY HA2 . 18770 1 426 . 1 1 38 38 GLY HA3 H 1 3.94 0.02 . 2 . . . A 38 GLY HA3 . 18770 1 427 . 1 1 38 38 GLY C C 13 175.87 0.30 . 1 . . . A 38 GLY C . 18770 1 428 . 1 1 38 38 GLY CA C 13 46.63 0.30 . 1 . . . A 38 GLY CA . 18770 1 429 . 1 1 38 38 GLY N N 15 107.75 0.30 . 1 . . . A 38 GLY N . 18770 1 430 . 1 1 39 39 PHE H H 1 8.13 0.02 . 1 . . . A 39 PHE H . 18770 1 431 . 1 1 39 39 PHE HA H 1 4.42 0.02 . 1 . . . A 39 PHE HA . 18770 1 432 . 1 1 39 39 PHE HB2 H 1 3.23 0.02 . 2 . . . A 39 PHE HB2 . 18770 1 433 . 1 1 39 39 PHE HB3 H 1 3.23 0.02 . 1 . . . A 39 PHE HB3 . 18770 1 434 . 1 1 39 39 PHE HD1 H 1 7.29 0.02 . 3 . . . A 39 PHE HD1 . 18770 1 435 . 1 1 39 39 PHE HD2 H 1 7.28 0.02 . 3 . . . A 39 PHE HD2 . 18770 1 436 . 1 1 39 39 PHE HE1 H 1 7.25 0.02 . 1 . . . A 39 PHE HE1 . 18770 1 437 . 1 1 39 39 PHE HZ H 1 7.23 0.02 . 1 . . . A 39 PHE HZ . 18770 1 438 . 1 1 39 39 PHE C C 13 176.51 0.30 . 1 . . . A 39 PHE C . 18770 1 439 . 1 1 39 39 PHE CA C 13 60.33 0.30 . 1 . . . A 39 PHE CA . 18770 1 440 . 1 1 39 39 PHE CD1 C 13 131.70 0.30 . 1 . . . A 39 PHE CD1 . 18770 1 441 . 1 1 39 39 PHE CD2 C 13 131.70 0.30 . 1 . . . A 39 PHE CD2 . 18770 1 442 . 1 1 39 39 PHE CE1 C 13 131.68 0.30 . 1 . . . A 39 PHE CE1 . 18770 1 443 . 1 1 39 39 PHE CE2 C 13 132.23 0.30 . 1 . . . A 39 PHE CE2 . 18770 1 444 . 1 1 39 39 PHE CZ C 13 129.47 0.30 . 1 . . . A 39 PHE CZ . 18770 1 445 . 1 1 39 39 PHE N N 15 123.19 0.30 . 1 . . . A 39 PHE N . 18770 1 446 . 1 1 40 40 LYS H H 1 8.26 0.02 . 1 . . . A 40 LYS H . 18770 1 447 . 1 1 40 40 LYS HA H 1 3.96 0.02 . 1 . . . A 40 LYS HA . 18770 1 448 . 1 1 40 40 LYS HB2 H 1 1.97 0.02 . 2 . . . A 40 LYS HB2 . 18770 1 449 . 1 1 40 40 LYS HB3 H 1 1.88 0.02 . 2 . . . A 40 LYS HB3 . 18770 1 450 . 1 1 40 40 LYS HG2 H 1 1.54 0.02 . 1 . . . A 40 LYS HG2 . 18770 1 451 . 1 1 40 40 LYS HD2 H 1 1.73 0.02 . 2 . . . A 40 LYS HD2 . 18770 1 452 . 1 1 40 40 LYS HD3 H 1 1.66 0.02 . 2 . . . A 40 LYS HD3 . 18770 1 453 . 1 1 40 40 LYS C C 13 178.33 0.30 . 1 . . . A 40 LYS C . 18770 1 454 . 1 1 40 40 LYS CA C 13 59.21 0.30 . 1 . . . A 40 LYS CA . 18770 1 455 . 1 1 40 40 LYS N N 15 119.83 0.30 . 1 . . . A 40 LYS N . 18770 1 456 . 1 1 41 41 LYS H H 1 8.04 0.02 . 1 . . . A 41 LYS H . 18770 1 457 . 1 1 41 41 LYS HA H 1 4.14 0.02 . 1 . . . A 41 LYS HA . 18770 1 458 . 1 1 41 41 LYS HB2 H 1 1.91 0.02 . 1 . . . A 41 LYS HB2 . 18770 1 459 . 1 1 41 41 LYS HB3 H 1 1.91 0.02 . 1 . . . A 41 LYS HB3 . 18770 1 460 . 1 1 41 41 LYS HG2 H 1 1.52 0.02 . 2 . . . A 41 LYS HG2 . 18770 1 461 . 1 1 41 41 LYS HG3 H 1 1.42 0.02 . 2 . . . A 41 LYS HG3 . 18770 1 462 . 1 1 41 41 LYS HD2 H 1 1.72 0.02 . 1 . . . A 41 LYS HD2 . 18770 1 463 . 1 1 41 41 LYS C C 13 177.79 0.30 . 1 . . . A 41 LYS C . 18770 1 464 . 1 1 41 41 LYS CA C 13 58.38 0.30 . 1 . . . A 41 LYS CA . 18770 1 465 . 1 1 41 41 LYS N N 15 121.01 0.30 . 1 . . . A 41 LYS N . 18770 1 466 . 1 1 42 42 ALA H H 1 7.95 0.02 . 1 . . . A 42 ALA H . 18770 1 467 . 1 1 42 42 ALA HA H 1 4.25 0.02 . 1 . . . A 42 ALA HA . 18770 1 468 . 1 1 42 42 ALA HB1 H 1 1.49 0.02 . 1 . . . A 42 ALA HB1 . 18770 1 469 . 1 1 42 42 ALA HB2 H 1 1.49 0.02 . 1 . . . A 42 ALA HB2 . 18770 1 470 . 1 1 42 42 ALA HB3 H 1 1.49 0.02 . 1 . . . A 42 ALA HB3 . 18770 1 471 . 1 1 42 42 ALA C C 13 178.43 0.30 . 1 . . . A 42 ALA C . 18770 1 472 . 1 1 42 42 ALA CA C 13 53.90 0.30 . 1 . . . A 42 ALA CA . 18770 1 473 . 1 1 42 42 ALA CB C 13 19.49 0.30 . 1 . . . A 42 ALA CB . 18770 1 474 . 1 1 42 42 ALA N N 15 122.92 0.30 . 1 . . . A 42 ALA N . 18770 1 475 . 1 1 43 43 MET H H 1 7.79 0.02 . 1 . . . A 43 MET H . 18770 1 476 . 1 1 43 43 MET HA H 1 4.45 0.02 . 1 . . . A 43 MET HA . 18770 1 477 . 1 1 43 43 MET HB2 H 1 2.10 0.02 . 2 . . . A 43 MET HB2 . 18770 1 478 . 1 1 43 43 MET HB3 H 1 2.00 0.02 . 2 . . . A 43 MET HB3 . 18770 1 479 . 1 1 43 43 MET HG2 H 1 1.33 0.02 . 2 . . . A 43 MET HG2 . 18770 1 480 . 1 1 43 43 MET HG3 H 1 2.40 0.02 . 2 . . . A 43 MET HG3 . 18770 1 481 . 1 1 43 43 MET HE1 H 1 2.04 0.02 . 1 . . . A 43 MET HE1 . 18770 1 482 . 1 1 43 43 MET HE2 H 1 2.04 0.02 . 1 . . . A 43 MET HE2 . 18770 1 483 . 1 1 43 43 MET HE3 H 1 2.04 0.02 . 1 . . . A 43 MET HE3 . 18770 1 484 . 1 1 43 43 MET C C 13 176.27 0.30 . 1 . . . A 43 MET C . 18770 1 485 . 1 1 43 43 MET CA C 13 55.63 0.30 . 1 . . . A 43 MET CA . 18770 1 486 . 1 1 43 43 MET CE C 13 18.06 0.30 . 1 . . . A 43 MET CE . 18770 1 487 . 1 1 43 43 MET N N 15 116.17 0.30 . 1 . . . A 43 MET N . 18770 1 488 . 1 1 44 44 SER H H 1 7.85 0.02 . 1 . . . A 44 SER H . 18770 1 489 . 1 1 44 44 SER HA H 1 4.49 0.02 . 1 . . . A 44 SER HA . 18770 1 490 . 1 1 44 44 SER HB2 H 1 3.92 0.02 . 1 . . . A 44 SER HB2 . 18770 1 491 . 1 1 44 44 SER HB3 H 1 3.92 0.02 . 1 . . . A 44 SER HB3 . 18770 1 492 . 1 1 44 44 SER C C 13 173.99 0.30 . 1 . . . A 44 SER C . 18770 1 493 . 1 1 44 44 SER CA C 13 58.75 0.30 . 1 . . . A 44 SER CA . 18770 1 494 . 1 1 44 44 SER N N 15 115.56 0.30 . 1 . . . A 44 SER N . 18770 1 495 . 1 1 45 45 ASP H H 1 8.33 0.02 . 1 . . . A 45 ASP H . 18770 1 496 . 1 1 45 45 ASP HA H 1 4.51 0.02 . 1 . . . A 45 ASP HA . 18770 1 497 . 1 1 45 45 ASP HB2 H 1 2.74 0.02 . 2 . . . A 45 ASP HB2 . 18770 1 498 . 1 1 45 45 ASP HB3 H 1 2.66 0.02 . 2 . . . A 45 ASP HB3 . 18770 1 499 . 1 1 45 45 ASP C C 13 175.93 0.30 . 1 . . . A 45 ASP C . 18770 1 500 . 1 1 45 45 ASP CA C 13 54.60 0.30 . 1 . . . A 45 ASP CA . 18770 1 501 . 1 1 45 45 ASP N N 15 123.44 0.30 . 1 . . . A 45 ASP N . 18770 1 502 . 1 1 46 46 ASP H H 1 8.26 0.02 . 1 . . . A 46 ASP H . 18770 1 503 . 1 1 46 46 ASP HA H 1 4.61 0.02 . 1 . . . A 46 ASP HA . 18770 1 504 . 1 1 46 46 ASP HB2 H 1 2.60 0.02 . 2 . . . A 46 ASP HB2 . 18770 1 505 . 1 1 46 46 ASP HB3 H 1 2.69 0.02 . 2 . . . A 46 ASP HB3 . 18770 1 506 . 1 1 46 46 ASP C C 13 176.04 0.30 . 1 . . . A 46 ASP C . 18770 1 507 . 1 1 46 46 ASP CA C 13 54.41 0.30 . 1 . . . A 46 ASP CA . 18770 1 508 . 1 1 46 46 ASP N N 15 121.60 0.30 . 1 . . . A 46 ASP N . 18770 1 509 . 1 1 47 47 GLU H H 1 8.19 0.02 . 1 . . . A 47 GLU H . 18770 1 510 . 1 1 47 47 GLU HA H 1 4.55 0.02 . 1 . . . A 47 GLU HA . 18770 1 511 . 1 1 47 47 GLU HB2 H 1 2.02 0.02 . 2 . . . A 47 GLU HB2 . 18770 1 512 . 1 1 47 47 GLU HB3 H 1 1.94 0.02 . 2 . . . A 47 GLU HB3 . 18770 1 513 . 1 1 47 47 GLU HG2 H 1 2.28 0.02 . 1 . . . A 47 GLU HG2 . 18770 1 514 . 1 1 47 47 GLU HG3 H 1 2.28 0.02 . 1 . . . A 47 GLU HG3 . 18770 1 515 . 1 1 47 47 GLU CA C 13 54.68 0.30 . 1 . . . A 47 GLU CA . 18770 1 516 . 1 1 47 47 GLU N N 15 123.34 0.30 . 1 . . . A 47 GLU N . 18770 1 517 . 1 1 48 48 PRO HA H 1 4.24 0.02 . 1 . . . A 48 PRO HA . 18770 1 518 . 1 1 48 48 PRO HB2 H 1 2.31 0.02 . 1 . . . A 48 PRO HB2 . 18770 1 519 . 1 1 48 48 PRO HB3 H 1 2.31 0.02 . 1 . . . A 48 PRO HB3 . 18770 1 520 . 1 1 48 48 PRO HG2 H 1 1.94 0.02 . 1 . . . A 48 PRO HG2 . 18770 1 521 . 1 1 48 48 PRO HG3 H 1 1.94 0.02 . 1 . . . A 48 PRO HG3 . 18770 1 522 . 1 1 48 48 PRO HD2 H 1 3.66 0.02 . 1 . . . A 48 PRO HD2 . 18770 1 523 . 1 1 48 48 PRO HD3 H 1 3.66 0.02 . 1 . . . A 48 PRO HD3 . 18770 1 524 . 1 1 49 49 LYS H H 1 8.35 0.02 . 1 . . . A 49 LYS H . 18770 1 525 . 1 1 49 49 LYS HA H 1 4.37 0.02 . 1 . . . A 49 LYS HA . 18770 1 526 . 1 1 49 49 LYS HB2 H 1 1.78 0.02 . 2 . . . A 49 LYS HB2 . 18770 1 527 . 1 1 49 49 LYS HB3 H 1 1.69 0.02 . 2 . . . A 49 LYS HB3 . 18770 1 528 . 1 1 49 49 LYS HG2 H 1 1.38 0.02 . 1 . . . A 49 LYS HG2 . 18770 1 529 . 1 1 49 49 LYS HG3 H 1 1.38 0.02 . 1 . . . A 49 LYS HG3 . 18770 1 530 . 1 1 49 49 LYS CA C 13 56.19 0.30 . 1 . . . A 49 LYS CA . 18770 1 531 . 1 1 49 49 LYS N N 15 121.73 0.30 . 1 . . . A 49 LYS N . 18770 1 stop_ save_