data_18108 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18108 _Entry.Title ; 13C, 15N solid-state MAS NMR chemical shift assignment for YadA membrane anchor domain. ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2011-11-29 _Entry.Accession_date 2011-11-29 _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 SOLID-STATE _Entry.Details 'Chemical shift assignment of a membrane protein using a single, uniformly 13C, 15N labelled microcrystalline sample.' _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 Shakeel Shahid . Ahmad . 18108 2 Stefan Markovic . . . 18108 3 Benjamin Bardiaux . . . 18108 4 Michael Habeck . . . 18108 5 Dirk Linke . . . 18108 6 Barth-Jan 'van Rossum' . . . 18108 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Leibniz institut fuer molekulare pharmakologie (FMP)' . 18108 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18108 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 408 18108 '15N chemical shifts' 89 18108 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 . . 2012-11-15 2011-11-29 update BMRB 'update entry citation' 18108 1 . . 2012-11-09 2011-11-29 original author 'original release' 18108 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2LME 'BMRB Entry Tracking System' 18108 stop_ save_ ############### # Citations # ############### save_citation_786 _Citation.Sf_category citations _Citation.Sf_framecode citation_786 _Citation.Entry_ID 18108 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 23150774 _Citation.Full_citation . _Citation.Title 'Assignment and secondary structure of the YadA membrane protein by solid-state MAS NMR.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Sci. Rep.' _Citation.Journal_name_full 'Scientific reports' _Citation.Journal_volume 2 _Citation.Journal_issue . _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 803 _Citation.Page_last 803 _Citation.Year 2012 _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 Shakeel Shahid . A. . 18108 1 2 Stefan Markovic . . . 18108 1 3 Dirk Linke . . . 18108 1 4 Barth-Jan 'van Rossum' . . . 18108 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID Adhesins 18108 1 'beta barrel' 18108 1 'Solid-state MAS NMR' 18108 1 'Trimeric Autotransporters' 18108 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18108 _Assembly.ID 1 _Assembly.Name YadA_membrane_anchor_domain _Assembly.BMRB_code . _Assembly.Number_of_components 3 _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 33600 _Assembly.Enzyme_commission_number . _Assembly.Details 'It is a symmetrical homo-trimer. Each monomer contributes four beta strands and one alpha helix to form a trimeric beta barrel.' _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 YadA_membrane_anchor_domain_1 1 $YadA_membrane_anchor_domain A . yes microcrystalline no no 1 . . 18108 1 2 YadA_membrane_anchor_domain_2 1 $YadA_membrane_anchor_domain B . no microcrystalline no no 1 . . 18108 1 3 YadA_membrane_anchor_domain_3 1 $YadA_membrane_anchor_domain C . no microcrystalline no no 1 . . 18108 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID ; Three subunits form a symmetrical beta barrel and transport extracellular domain of the protein out of the cell. Strand 4 of subunit 1 is in contact with strand 1 of the neighbouring subunit. ; 18108 1 ; YadA belongs to the family of trimeric autotransporter adhesins (TAA). The anchor domain forms a beta barrel in the outer membranes and exports the extracellular domain outside the cell. ; 18108 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_YadA_membrane_anchor_domain _Entity.Sf_category entity _Entity.Sf_framecode YadA_membrane_anchor_domain _Entity.Entry_ID 18108 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name YadA_membrane_anchor_domain _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 ; GDQASWSHPQFEKGAHKFRQ LDNRLDKLDTRVDKGLASSA ALNSLFQPYGVGKVNFTAGV GGYRSSQALAIGSGYRVNES VALKAGVAYAGSSDVMYNAS FNIEW ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'Residues 1-15 belong non native strep tag which was introduced.' _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 105 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment 'Membrane anchor domain of YadA' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 11200 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'YadA-M is a homotrimer. Each monomer is ca. 11.2 kDa. Apparent molecular weight of the trimer is 45 kDa.' _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 PDB 2LME . "Solid-State Nmr Structure Of The Membrane Anchor Domain Of The Trimeric Autotransporter Yada" . . . . . 100.00 105 100.00 100.00 4.99e-69 . . . . 18108 1 2 no EMBL CAA32085 . "unnamed protein product [Yersinia enterocolitica]" . . . . . 85.71 422 100.00 100.00 3.29e-55 . . . . 18108 1 3 no EMBL CAA32086 . "YadA [Yersinia enterocolitica]" . . . . . 85.71 455 98.89 100.00 2.61e-54 . . . . 18108 1 4 no EMBL CAL10087 . "putative YadA invasin [Yersinia enterocolitica subsp. enterocolitica 8081]" . . . . . 85.71 422 100.00 100.00 3.19e-55 . . . . 18108 1 5 no EMBL CBW54734 . "YadA, Yersinia Adhesin A, PMID 18397894 [Yersinia enterocolitica (type O:8)]" . . . . . 85.71 422 98.89 98.89 2.89e-54 . . . . 18108 1 6 no EMBL CBY78119 . "hypothetical protein Y11_p0221 [Yersinia enterocolitica subsp. palearctica Y11]" . . . . . 85.71 470 98.89 100.00 2.23e-54 . . . . 18108 1 7 no GB AAK69254 . "adhesin YadA [Yersinia enterocolitica]" . . . . . 85.71 422 100.00 100.00 3.19e-55 . . . . 18108 1 8 no GB AAN37524 . "adhesin YadA [Yersinia enterocolitica]" . . . . . 85.71 422 98.89 98.89 2.77e-54 . . . . 18108 1 9 no GB ADZ44497 . "adhesin YadA [Yersinia enterocolitica subsp. palearctica 105.5R(r)]" . . . . . 85.71 455 98.89 100.00 2.30e-54 . . . . 18108 1 10 no GB AJI81101 . "adhesin yadA [Yersinia enterocolitica]" . . . . . 85.71 422 98.89 98.89 2.89e-54 . . . . 18108 1 11 no GB AJJ21461 . "adhesin yadA [Yersinia enterocolitica]" . . . . . 85.71 422 100.00 100.00 3.19e-55 . . . . 18108 1 12 no REF NP_783714 . "adhesin YadA [Yersinia enterocolitica]" . . . . . 85.71 422 98.89 98.89 2.77e-54 . . . . 18108 1 13 no REF NP_863557 . "adhesin YadA [Yersinia enterocolitica]" . . . . . 85.71 422 100.00 100.00 3.19e-55 . . . . 18108 1 14 no REF WP_005176545 . "adhesin [Yersinia enterocolitica]" . . . . . 85.71 422 98.89 98.89 2.89e-54 . . . . 18108 1 15 no REF WP_011100755 . "adhesin YadA [Yersinia enterocolitica]" . . . . . 85.71 422 98.89 98.89 2.77e-54 . . . . 18108 1 16 no REF WP_011117647 . "adhesin YadA [Yersinia enterocolitica]" . . . . . 85.71 422 100.00 100.00 3.19e-55 . . . . 18108 1 17 no SP A1JUB7 . "RecName: Full=Adhesin YadA; Flags: Precursor" . . . . . 85.71 422 100.00 100.00 3.19e-55 . . . . 18108 1 18 no SP P0C2W0 . "RecName: Full=Adhesin YadA; Flags: Precursor" . . . . . 85.71 422 98.89 98.89 2.77e-54 . . . . 18108 1 19 no SP P31489 . "RecName: Full=Adhesin YadA; Flags: Precursor" . . . . . 85.71 455 98.89 100.00 2.61e-54 . . . . 18108 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Forms beta barell in the outer membranes and transports passenger domain out of the cell.' 18108 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 1 GLY . 18108 1 2 2 ASP . 18108 1 3 3 GLN . 18108 1 4 4 ALA . 18108 1 5 5 SER . 18108 1 6 6 TRP . 18108 1 7 7 SER . 18108 1 8 8 HIS . 18108 1 9 9 PRO . 18108 1 10 10 GLN . 18108 1 11 11 PHE . 18108 1 12 12 GLU . 18108 1 13 13 LYS . 18108 1 14 14 GLY . 18108 1 15 15 ALA . 18108 1 16 16 HIS . 18108 1 17 17 LYS . 18108 1 18 18 PHE . 18108 1 19 19 ARG . 18108 1 20 20 GLN . 18108 1 21 21 LEU . 18108 1 22 22 ASP . 18108 1 23 23 ASN . 18108 1 24 24 ARG . 18108 1 25 25 LEU . 18108 1 26 26 ASP . 18108 1 27 27 LYS . 18108 1 28 28 LEU . 18108 1 29 29 ASP . 18108 1 30 30 THR . 18108 1 31 31 ARG . 18108 1 32 32 VAL . 18108 1 33 33 ASP . 18108 1 34 34 LYS . 18108 1 35 35 GLY . 18108 1 36 36 LEU . 18108 1 37 37 ALA . 18108 1 38 38 SER . 18108 1 39 39 SER . 18108 1 40 40 ALA . 18108 1 41 41 ALA . 18108 1 42 42 LEU . 18108 1 43 43 ASN . 18108 1 44 44 SER . 18108 1 45 45 LEU . 18108 1 46 46 PHE . 18108 1 47 47 GLN . 18108 1 48 48 PRO . 18108 1 49 49 TYR . 18108 1 50 50 GLY . 18108 1 51 51 VAL . 18108 1 52 52 GLY . 18108 1 53 53 LYS . 18108 1 54 54 VAL . 18108 1 55 55 ASN . 18108 1 56 56 PHE . 18108 1 57 57 THR . 18108 1 58 58 ALA . 18108 1 59 59 GLY . 18108 1 60 60 VAL . 18108 1 61 61 GLY . 18108 1 62 62 GLY . 18108 1 63 63 TYR . 18108 1 64 64 ARG . 18108 1 65 65 SER . 18108 1 66 66 SER . 18108 1 67 67 GLN . 18108 1 68 68 ALA . 18108 1 69 69 LEU . 18108 1 70 70 ALA . 18108 1 71 71 ILE . 18108 1 72 72 GLY . 18108 1 73 73 SER . 18108 1 74 74 GLY . 18108 1 75 75 TYR . 18108 1 76 76 ARG . 18108 1 77 77 VAL . 18108 1 78 78 ASN . 18108 1 79 79 GLU . 18108 1 80 80 SER . 18108 1 81 81 VAL . 18108 1 82 82 ALA . 18108 1 83 83 LEU . 18108 1 84 84 LYS . 18108 1 85 85 ALA . 18108 1 86 86 GLY . 18108 1 87 87 VAL . 18108 1 88 88 ALA . 18108 1 89 89 TYR . 18108 1 90 90 ALA . 18108 1 91 91 GLY . 18108 1 92 92 SER . 18108 1 93 93 SER . 18108 1 94 94 ASP . 18108 1 95 95 VAL . 18108 1 96 96 MET . 18108 1 97 97 TYR . 18108 1 98 98 ASN . 18108 1 99 99 ALA . 18108 1 100 100 SER . 18108 1 101 101 PHE . 18108 1 102 102 ASN . 18108 1 103 103 ILE . 18108 1 104 104 GLU . 18108 1 105 105 TRP . 18108 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 . GLY 1 1 18108 1 . ASP 2 2 18108 1 . GLN 3 3 18108 1 . ALA 4 4 18108 1 . SER 5 5 18108 1 . TRP 6 6 18108 1 . SER 7 7 18108 1 . HIS 8 8 18108 1 . PRO 9 9 18108 1 . GLN 10 10 18108 1 . PHE 11 11 18108 1 . GLU 12 12 18108 1 . LYS 13 13 18108 1 . GLY 14 14 18108 1 . ALA 15 15 18108 1 . HIS 16 16 18108 1 . LYS 17 17 18108 1 . PHE 18 18 18108 1 . ARG 19 19 18108 1 . GLN 20 20 18108 1 . LEU 21 21 18108 1 . ASP 22 22 18108 1 . ASN 23 23 18108 1 . ARG 24 24 18108 1 . LEU 25 25 18108 1 . ASP 26 26 18108 1 . LYS 27 27 18108 1 . LEU 28 28 18108 1 . ASP 29 29 18108 1 . THR 30 30 18108 1 . ARG 31 31 18108 1 . VAL 32 32 18108 1 . ASP 33 33 18108 1 . LYS 34 34 18108 1 . GLY 35 35 18108 1 . LEU 36 36 18108 1 . ALA 37 37 18108 1 . SER 38 38 18108 1 . SER 39 39 18108 1 . ALA 40 40 18108 1 . ALA 41 41 18108 1 . LEU 42 42 18108 1 . ASN 43 43 18108 1 . SER 44 44 18108 1 . LEU 45 45 18108 1 . PHE 46 46 18108 1 . GLN 47 47 18108 1 . PRO 48 48 18108 1 . TYR 49 49 18108 1 . GLY 50 50 18108 1 . VAL 51 51 18108 1 . GLY 52 52 18108 1 . LYS 53 53 18108 1 . VAL 54 54 18108 1 . ASN 55 55 18108 1 . PHE 56 56 18108 1 . THR 57 57 18108 1 . ALA 58 58 18108 1 . GLY 59 59 18108 1 . VAL 60 60 18108 1 . GLY 61 61 18108 1 . GLY 62 62 18108 1 . TYR 63 63 18108 1 . ARG 64 64 18108 1 . SER 65 65 18108 1 . SER 66 66 18108 1 . GLN 67 67 18108 1 . ALA 68 68 18108 1 . LEU 69 69 18108 1 . ALA 70 70 18108 1 . ILE 71 71 18108 1 . GLY 72 72 18108 1 . SER 73 73 18108 1 . GLY 74 74 18108 1 . TYR 75 75 18108 1 . ARG 76 76 18108 1 . VAL 77 77 18108 1 . ASN 78 78 18108 1 . GLU 79 79 18108 1 . SER 80 80 18108 1 . VAL 81 81 18108 1 . ALA 82 82 18108 1 . LEU 83 83 18108 1 . LYS 84 84 18108 1 . ALA 85 85 18108 1 . GLY 86 86 18108 1 . VAL 87 87 18108 1 . ALA 88 88 18108 1 . TYR 89 89 18108 1 . ALA 90 90 18108 1 . GLY 91 91 18108 1 . SER 92 92 18108 1 . SER 93 93 18108 1 . ASP 94 94 18108 1 . VAL 95 95 18108 1 . MET 96 96 18108 1 . TYR 97 97 18108 1 . ASN 98 98 18108 1 . ALA 99 99 18108 1 . SER 100 100 18108 1 . PHE 101 101 18108 1 . ASN 102 102 18108 1 . ILE 103 103 18108 1 . GLU 104 104 18108 1 . TRP 105 105 18108 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 18108 _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 $YadA_membrane_anchor_domain . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli 'BL 21 omp8' . . . . . . . . . . . . . . . . . . . . 18108 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 18108 _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 $YadA_membrane_anchor_domain . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli 'BL21 omp8' . . . . . . . . . . . . . . . pUC-A-1 . . . . . . 18108 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 18108 _Sample.ID 1 _Sample.Type microcrystalline _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system NA _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 'YadA membrane anchor domain' '[U-13C; U-15N]' . . 1 $YadA_membrane_anchor_domain . . 11.5 . . M . . . . 18108 1 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 18108 _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 pH 7 . pH 18108 1 pressure 1 . atm 18108 1 temperature 275 . K 18108 1 stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 18108 _Software.ID 1 _Software.Name SPARKY _Software.Version 3.113 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 18108 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 18108 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 18108 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 18108 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_3 _NMR_spectrometer.Entry_ID 18108 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 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 18108 _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 Bruker Avance . 600 . . . 18108 1 2 spectrometer_2 Bruker Avance . 700 . . . 18108 1 3 spectrometer_3 Bruker Avance . 900 . . . 18108 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 18108 _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 13C-13C DARR 25 ms' no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 18108 1 2 '2D 13C-13C DARR 50 ms' no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 18108 1 3 '2D 13C-13C DARR 100 ms' no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 18108 1 4 '2D 13C-13C DARR-CP- 15 ms' no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 18108 1 5 '2D 13C-13C DARR-CP- 40 ms' no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 18108 1 6 '2D 13C-13C DARR-CP- 70 ms' no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 18108 1 7 '2D 13C-13C PDSD 15 ms' no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 18108 1 8 '2D 13C-13C PDSD 100 ms' no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 18108 1 9 '2D 1H-13C INEPT' no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 18108 1 10 '2D 13C-13C DREAM 1.5 ms' no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 18108 1 11 '2D 13C-13C DREAM AB' no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 18108 1 12 '2D 13C-13C DREAM BG' no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 18108 1 13 '2D 13C-13C Me-only 70 ms' no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 18108 1 14 '2D 13C-13C REDOR 1 ms' no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 18108 1 15 '2D 15N-13C NCA' no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 18108 1 16 '2D 15N-13C NCO' no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 18108 1 17 '2D NCACX' no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 18108 1 18 '2D NCOCX' no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 18108 1 19 '3D NCACX 25 ms' no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 18108 1 20 '3D NCOCX 25 ms' no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 18108 1 21 '3D NCACX 100 ms' no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18108 1 22 '3D NCACX 200 ms' no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18108 1 23 '3D NCOCX 200 ms' no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18108 1 24 '3D NCACX 500 ms' no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18108 1 25 '3D NCACB 3 ms' no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 18108 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 18108 _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 Adamantane 'methylene carbons' . . . . ppm 38.48 external direct 1.0 . . . . . . . . . 18108 1 N 15 'calculated from 13C SR' 'methylene carbons' . . . . ppm 38.48 external direct . . . . . . . . . . 18108 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 18108 _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 '2D 13C-13C DARR 25 ms' . . . 18108 1 2 '2D 13C-13C DARR 50 ms' . . . 18108 1 3 '2D 13C-13C DARR 100 ms' . . . 18108 1 4 '2D 13C-13C DARR-CP- 15 ms' . . . 18108 1 5 '2D 13C-13C DARR-CP- 40 ms' . . . 18108 1 6 '2D 13C-13C DARR-CP- 70 ms' . . . 18108 1 7 '2D 13C-13C PDSD 15 ms' . . . 18108 1 8 '2D 13C-13C PDSD 100 ms' . . . 18108 1 9 '2D 1H-13C INEPT' . . . 18108 1 10 '2D 13C-13C DREAM 1.5 ms' . . . 18108 1 11 '2D 13C-13C DREAM AB' . . . 18108 1 12 '2D 13C-13C DREAM BG' . . . 18108 1 13 '2D 13C-13C Me-only 70 ms' . . . 18108 1 14 '2D 13C-13C REDOR 1 ms' . . . 18108 1 15 '2D 15N-13C NCA' . . . 18108 1 16 '2D 15N-13C NCO' . . . 18108 1 17 '2D NCACX' . . . 18108 1 18 '2D NCOCX' . . . 18108 1 19 '3D NCACX 25 ms' . . . 18108 1 20 '3D NCOCX 25 ms' . . . 18108 1 21 '3D NCACX 100 ms' . . . 18108 1 22 '3D NCACX 200 ms' . . . 18108 1 23 '3D NCOCX 200 ms' . . . 18108 1 24 '3D NCACX 500 ms' . . . 18108 1 25 '3D NCACB 3 ms' . . . 18108 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 12 12 GLU CA C 13 57.822 0.130 . 1 . . . . 12 GLU CA . 18108 1 2 . 1 1 12 12 GLU CB C 13 31.715 0.073 . 1 . . . . 12 GLU CB . 18108 1 3 . 1 1 13 13 LYS C C 13 174.127 0.087 . 1 . . . . 13 LYS C . 18108 1 4 . 1 1 13 13 LYS CA C 13 57.992 0.164 . 1 . . . . 13 LYS CA . 18108 1 5 . 1 1 13 13 LYS CB C 13 35.934 0.129 . 1 . . . . 13 LYS CB . 18108 1 6 . 1 1 13 13 LYS CG C 13 21.302 0.166 . 1 . . . . 13 LYS CG . 18108 1 7 . 1 1 13 13 LYS N N 15 113.745 0.259 . 1 . . . . 13 LYS N . 18108 1 8 . 1 1 14 14 GLY C C 13 171.137 0.135 . 1 . . . . 14 GLY C . 18108 1 9 . 1 1 14 14 GLY CA C 13 43.330 0.187 . 1 . . . . 14 GLY CA . 18108 1 10 . 1 1 14 14 GLY N N 15 108.902 0.266 . 1 . . . . 14 GLY N . 18108 1 11 . 1 1 15 15 ALA CA C 13 53.989 0.185 . 1 . . . . 15 ALA CA . 18108 1 12 . 1 1 16 16 HIS CA C 13 60.963 0.169 . 1 . . . . 16 HIS CA . 18108 1 13 . 1 1 16 16 HIS CB C 13 30.268 0.102 . 1 . . . . 16 HIS CB . 18108 1 14 . 1 1 17 17 LYS C C 13 179.705 0.000 . 1 . . . . 17 LYS C . 18108 1 15 . 1 1 17 17 LYS CA C 13 60.302 0.164 . 1 . . . . 17 LYS CA . 18108 1 16 . 1 1 17 17 LYS CB C 13 33.465 0.177 . 1 . . . . 17 LYS CB . 18108 1 17 . 1 1 17 17 LYS CD C 13 30.005 0.170 . 1 . . . . 17 LYS CD . 18108 1 18 . 1 1 17 17 LYS CE C 13 43.020 0.110 . 1 . . . . 17 LYS CE . 18108 1 19 . 1 1 18 18 PHE C C 13 179.180 0.120 . 1 . . . . 18 PHE C . 18108 1 20 . 1 1 18 18 PHE CA C 13 58.116 0.142 . 1 . . . . 18 PHE CA . 18108 1 21 . 1 1 18 18 PHE CB C 13 39.401 0.141 . 1 . . . . 18 PHE CB . 18108 1 22 . 1 1 18 18 PHE CD1 C 13 129.225 0.934 . 3 . . . . 18 PHE CD1 . 18108 1 23 . 1 1 18 18 PHE CD2 C 13 129.225 0.934 . 3 . . . . 18 PHE CD2 . 18108 1 24 . 1 1 18 18 PHE N N 15 108.978 0.161 . 1 . . . . 18 PHE N . 18108 1 25 . 1 1 19 19 ARG C C 13 179.504 0.079 . 1 . . . . 19 ARG C . 18108 1 26 . 1 1 19 19 ARG CA C 13 59.318 0.083 . 1 . . . . 19 ARG CA . 18108 1 27 . 1 1 19 19 ARG CB C 13 30.122 0.179 . 1 . . . . 19 ARG CB . 18108 1 28 . 1 1 19 19 ARG CG C 13 27.460 0.097 . 1 . . . . 19 ARG CG . 18108 1 29 . 1 1 19 19 ARG CD C 13 42.859 0.098 . 1 . . . . 19 ARG CD . 18108 1 30 . 1 1 19 19 ARG N N 15 117.921 0.000 . 1 . . . . 19 ARG N . 18108 1 31 . 1 1 20 20 GLN C C 13 178.061 0.142 . 1 . . . . 20 GLN C . 18108 1 32 . 1 1 20 20 GLN CA C 13 59.085 0.146 . 1 . . . . 20 GLN CA . 18108 1 33 . 1 1 20 20 GLN CB C 13 28.478 0.095 . 1 . . . . 20 GLN CB . 18108 1 34 . 1 1 20 20 GLN CG C 13 33.950 0.128 . 1 . . . . 20 GLN CG . 18108 1 35 . 1 1 20 20 GLN CD C 13 179.695 0.122 . 1 . . . . 20 GLN CD . 18108 1 36 . 1 1 20 20 GLN N N 15 119.128 0.234 . 1 . . . . 20 GLN N . 18108 1 37 . 1 1 21 21 LEU C C 13 179.955 0.000 . 1 . . . . 21 LEU C . 18108 1 38 . 1 1 21 21 LEU CA C 13 58.003 0.090 . 1 . . . . 21 LEU CA . 18108 1 39 . 1 1 21 21 LEU CB C 13 40.332 0.138 . 1 . . . . 21 LEU CB . 18108 1 40 . 1 1 21 21 LEU CG C 13 27.606 0.110 . 1 . . . . 21 LEU CG . 18108 1 41 . 1 1 21 21 LEU CD1 C 13 22.021 0.102 . 1 . . . . 21 LEU CD1 . 18108 1 42 . 1 1 21 21 LEU CD2 C 13 22.021 0.102 . 1 . . . . 21 LEU CD2 . 18108 1 43 . 1 1 21 21 LEU N N 15 120.081 0.249 . 1 . . . . 21 LEU N . 18108 1 44 . 1 1 22 22 ASP C C 13 178.785 0.043 . 1 . . . . 22 ASP C . 18108 1 45 . 1 1 22 22 ASP CA C 13 57.752 0.037 . 1 . . . . 22 ASP CA . 18108 1 46 . 1 1 22 22 ASP CB C 13 40.044 0.125 . 1 . . . . 22 ASP CB . 18108 1 47 . 1 1 23 23 ASN C C 13 177.627 0.083 . 1 . . . . 23 ASN C . 18108 1 48 . 1 1 23 23 ASN CA C 13 56.363 0.190 . 1 . . . . 23 ASN CA . 18108 1 49 . 1 1 23 23 ASN CB C 13 38.968 0.197 . 1 . . . . 23 ASN CB . 18108 1 50 . 1 1 23 23 ASN CG C 13 177.813 0.125 . 1 . . . . 23 ASN CG . 18108 1 51 . 1 1 23 23 ASN N N 15 116.418 0.264 . 1 . . . . 23 ASN N . 18108 1 52 . 1 1 24 24 ARG C C 13 180.076 0.115 . 1 . . . . 24 ARG C . 18108 1 53 . 1 1 24 24 ARG CA C 13 60.340 0.124 . 1 . . . . 24 ARG CA . 18108 1 54 . 1 1 24 24 ARG CB C 13 30.825 0.277 . 1 . . . . 24 ARG CB . 18108 1 55 . 1 1 24 24 ARG CG C 13 28.028 0.114 . 1 . . . . 24 ARG CG . 18108 1 56 . 1 1 24 24 ARG CD C 13 44.088 0.117 . 1 . . . . 24 ARG CD . 18108 1 57 . 1 1 24 24 ARG CZ C 13 160.095 0.329 . 1 . . . . 24 ARG CZ . 18108 1 58 . 1 1 24 24 ARG N N 15 120.710 0.157 . 1 . . . . 24 ARG N . 18108 1 59 . 1 1 25 25 LEU C C 13 178.976 0.124 . 1 . . . . 25 LEU C . 18108 1 60 . 1 1 25 25 LEU CA C 13 58.685 0.162 . 1 . . . . 25 LEU CA . 18108 1 61 . 1 1 25 25 LEU CB C 13 42.709 0.172 . 1 . . . . 25 LEU CB . 18108 1 62 . 1 1 25 25 LEU CG C 13 27.562 0.166 . 1 . . . . 25 LEU CG . 18108 1 63 . 1 1 25 25 LEU CD1 C 13 23.929 0.148 . 2 . . . . 25 LEU CD1 . 18108 1 64 . 1 1 25 25 LEU CD2 C 13 24.349 0.083 . 2 . . . . 25 LEU CD2 . 18108 1 65 . 1 1 25 25 LEU N N 15 122.295 0.096 . 1 . . . . 25 LEU N . 18108 1 66 . 1 1 26 26 ASP CA C 13 57.917 0.035 . 1 . . . . 26 ASP CA . 18108 1 67 . 1 1 26 26 ASP CB C 13 40.117 0.145 . 1 . . . . 26 ASP CB . 18108 1 68 . 1 1 26 26 ASP CG C 13 179.620 0.059 . 1 . . . . 26 ASP CG . 18108 1 69 . 1 1 26 26 ASP N N 15 118.875 0.000 . 1 . . . . 26 ASP N . 18108 1 70 . 1 1 27 27 LYS C C 13 180.033 0.088 . 1 . . . . 27 LYS C . 18108 1 71 . 1 1 27 27 LYS CA C 13 59.320 0.121 . 1 . . . . 27 LYS CA . 18108 1 72 . 1 1 27 27 LYS CB C 13 32.575 0.168 . 1 . . . . 27 LYS CB . 18108 1 73 . 1 1 27 27 LYS CG C 13 26.005 0.157 . 1 . . . . 27 LYS CG . 18108 1 74 . 1 1 27 27 LYS CD C 13 29.258 0.143 . 1 . . . . 27 LYS CD . 18108 1 75 . 1 1 27 27 LYS CE C 13 41.717 0.058 . 1 . . . . 27 LYS CE . 18108 1 76 . 1 1 27 27 LYS N N 15 118.147 0.265 . 1 . . . . 27 LYS N . 18108 1 77 . 1 1 28 28 LEU C C 13 177.673 0.135 . 1 . . . . 28 LEU C . 18108 1 78 . 1 1 28 28 LEU CA C 13 58.115 0.096 . 1 . . . . 28 LEU CA . 18108 1 79 . 1 1 28 28 LEU CB C 13 41.928 0.186 . 1 . . . . 28 LEU CB . 18108 1 80 . 1 1 28 28 LEU CG C 13 27.751 0.170 . 1 . . . . 28 LEU CG . 18108 1 81 . 1 1 28 28 LEU CD1 C 13 26.298 0.238 . 2 . . . . 28 LEU CD1 . 18108 1 82 . 1 1 28 28 LEU CD2 C 13 23.634 0.090 . 2 . . . . 28 LEU CD2 . 18108 1 83 . 1 1 28 28 LEU N N 15 124.181 0.435 . 1 . . . . 28 LEU N . 18108 1 84 . 1 1 29 29 ASP C C 13 178.391 0.109 . 1 . . . . 29 ASP C . 18108 1 85 . 1 1 29 29 ASP CA C 13 58.059 0.133 . 1 . . . . 29 ASP CA . 18108 1 86 . 1 1 29 29 ASP CB C 13 41.753 0.133 . 1 . . . . 29 ASP CB . 18108 1 87 . 1 1 29 29 ASP CG C 13 179.841 0.075 . 1 . . . . 29 ASP CG . 18108 1 88 . 1 1 29 29 ASP N N 15 119.924 0.128 . 1 . . . . 29 ASP N . 18108 1 89 . 1 1 30 30 THR C C 13 175.685 0.150 . 1 . . . . 30 THR C . 18108 1 90 . 1 1 30 30 THR CA C 13 66.164 0.112 . 1 . . . . 30 THR CA . 18108 1 91 . 1 1 30 30 THR CB C 13 69.323 0.141 . 1 . . . . 30 THR CB . 18108 1 92 . 1 1 30 30 THR CG2 C 13 22.280 0.149 . 1 . . . . 30 THR CG2 . 18108 1 93 . 1 1 30 30 THR N N 15 111.572 0.378 . 1 . . . . 30 THR N . 18108 1 94 . 1 1 31 31 ARG C C 13 180.356 0.216 . 1 . . . . 31 ARG C . 18108 1 95 . 1 1 31 31 ARG CA C 13 60.247 0.147 . 1 . . . . 31 ARG CA . 18108 1 96 . 1 1 31 31 ARG CB C 13 31.494 0.189 . 1 . . . . 31 ARG CB . 18108 1 97 . 1 1 31 31 ARG CG C 13 28.251 0.141 . 1 . . . . 31 ARG CG . 18108 1 98 . 1 1 31 31 ARG CD C 13 45.028 0.137 . 1 . . . . 31 ARG CD . 18108 1 99 . 1 1 31 31 ARG CZ C 13 160.644 0.129 . 1 . . . . 31 ARG CZ . 18108 1 100 . 1 1 31 31 ARG N N 15 122.904 0.165 . 1 . . . . 31 ARG N . 18108 1 101 . 1 1 32 32 VAL C C 13 176.964 0.146 . 1 . . . . 32 VAL C . 18108 1 102 . 1 1 32 32 VAL CA C 13 67.431 0.134 . 1 . . . . 32 VAL CA . 18108 1 103 . 1 1 32 32 VAL CB C 13 31.908 0.140 . 1 . . . . 32 VAL CB . 18108 1 104 . 1 1 32 32 VAL CG1 C 13 25.068 0.127 . 2 . . . . 32 VAL CG1 . 18108 1 105 . 1 1 32 32 VAL CG2 C 13 21.900 0.144 . 2 . . . . 32 VAL CG2 . 18108 1 106 . 1 1 32 32 VAL N N 15 120.963 0.208 . 1 . . . . 32 VAL N . 18108 1 107 . 1 1 33 33 ASP C C 13 179.126 0.114 . 1 . . . . 33 ASP C . 18108 1 108 . 1 1 33 33 ASP CA C 13 58.265 0.132 . 1 . . . . 33 ASP CA . 18108 1 109 . 1 1 33 33 ASP CB C 13 39.578 0.228 . 1 . . . . 33 ASP CB . 18108 1 110 . 1 1 33 33 ASP CG C 13 178.801 0.101 . 1 . . . . 33 ASP CG . 18108 1 111 . 1 1 33 33 ASP N N 15 121.623 0.066 . 1 . . . . 33 ASP N . 18108 1 112 . 1 1 34 34 LYS C C 13 179.651 0.099 . 1 . . . . 34 LYS C . 18108 1 113 . 1 1 34 34 LYS CA C 13 60.706 0.177 . 1 . . . . 34 LYS CA . 18108 1 114 . 1 1 34 34 LYS CB C 13 33.595 0.222 . 1 . . . . 34 LYS CB . 18108 1 115 . 1 1 34 34 LYS CG C 13 22.124 0.074 . 1 . . . . 34 LYS CG . 18108 1 116 . 1 1 34 34 LYS CD C 13 27.367 0.135 . 1 . . . . 34 LYS CD . 18108 1 117 . 1 1 34 34 LYS CE C 13 42.600 0.105 . 1 . . . . 34 LYS CE . 18108 1 118 . 1 1 34 34 LYS N N 15 117.470 0.193 . 1 . . . . 34 LYS N . 18108 1 119 . 1 1 35 35 GLY C C 13 175.566 0.147 . 1 . . . . 35 GLY C . 18108 1 120 . 1 1 35 35 GLY CA C 13 47.167 0.165 . 1 . . . . 35 GLY CA . 18108 1 121 . 1 1 35 35 GLY N N 15 110.251 0.348 . 1 . . . . 35 GLY N . 18108 1 122 . 1 1 36 36 LEU C C 13 178.629 0.120 . 1 . . . . 36 LEU C . 18108 1 123 . 1 1 36 36 LEU CA C 13 57.362 0.126 . 1 . . . . 36 LEU CA . 18108 1 124 . 1 1 36 36 LEU CB C 13 41.639 0.127 . 1 . . . . 36 LEU CB . 18108 1 125 . 1 1 36 36 LEU CG C 13 27.024 0.171 . 1 . . . . 36 LEU CG . 18108 1 126 . 1 1 36 36 LEU CD1 C 13 22.146 0.110 . 1 . . . . 36 LEU CD1 . 18108 1 127 . 1 1 36 36 LEU CD2 C 13 22.146 0.110 . 1 . . . . 36 LEU CD2 . 18108 1 128 . 1 1 36 36 LEU N N 15 123.569 0.169 . 1 . . . . 36 LEU N . 18108 1 129 . 1 1 37 37 ALA CA C 13 52.883 0.149 . 1 . . . . 37 ALA CA . 18108 1 130 . 1 1 37 37 ALA N N 15 114.711 0.062 . 1 . . . . 37 ALA N . 18108 1 131 . 1 1 38 38 SER C C 13 172.870 0.069 . 1 . . . . 38 SER C . 18108 1 132 . 1 1 38 38 SER CA C 13 58.563 0.186 . 1 . . . . 38 SER CA . 18108 1 133 . 1 1 38 38 SER CB C 13 66.233 0.114 . 1 . . . . 38 SER CB . 18108 1 134 . 1 1 38 38 SER N N 15 117.172 0.159 . 1 . . . . 38 SER N . 18108 1 135 . 1 1 39 39 SER C C 13 178.700 0.076 . 1 . . . . 39 SER C . 18108 1 136 . 1 1 39 39 SER CA C 13 57.961 0.080 . 1 . . . . 39 SER CA . 18108 1 137 . 1 1 39 39 SER CB C 13 63.454 0.087 . 1 . . . . 39 SER CB . 18108 1 138 . 1 1 39 39 SER N N 15 119.337 0.149 . 1 . . . . 39 SER N . 18108 1 139 . 1 1 40 40 ALA C C 13 180.308 0.112 . 1 . . . . 40 ALA C . 18108 1 140 . 1 1 40 40 ALA CA C 13 54.333 0.136 . 1 . . . . 40 ALA CA . 18108 1 141 . 1 1 40 40 ALA CB C 13 18.587 0.169 . 1 . . . . 40 ALA CB . 18108 1 142 . 1 1 40 40 ALA N N 15 118.857 0.206 . 1 . . . . 40 ALA N . 18108 1 143 . 1 1 41 41 ALA C C 13 179.083 0.149 . 1 . . . . 41 ALA C . 18108 1 144 . 1 1 41 41 ALA CA C 13 55.869 0.132 . 1 . . . . 41 ALA CA . 18108 1 145 . 1 1 41 41 ALA CB C 13 17.423 0.183 . 1 . . . . 41 ALA CB . 18108 1 146 . 1 1 41 41 ALA N N 15 122.815 0.204 . 1 . . . . 41 ALA N . 18108 1 147 . 1 1 42 42 LEU C C 13 175.204 0.137 . 1 . . . . 42 LEU C . 18108 1 148 . 1 1 42 42 LEU CA C 13 62.908 0.196 . 1 . . . . 42 LEU CA . 18108 1 149 . 1 1 42 42 LEU CB C 13 40.222 0.091 . 1 . . . . 42 LEU CB . 18108 1 150 . 1 1 42 42 LEU CG C 13 26.891 0.164 . 1 . . . . 42 LEU CG . 18108 1 151 . 1 1 42 42 LEU CD1 C 13 22.155 0.108 . 2 . . . . 42 LEU CD1 . 18108 1 152 . 1 1 42 42 LEU CD2 C 13 21.241 0.191 . 2 . . . . 42 LEU CD2 . 18108 1 153 . 1 1 42 42 LEU N N 15 114.992 0.234 . 1 . . . . 42 LEU N . 18108 1 154 . 1 1 43 43 ASN C C 13 176.028 0.094 . 1 . . . . 43 ASN C . 18108 1 155 . 1 1 43 43 ASN CA C 13 53.591 0.286 . 1 . . . . 43 ASN CA . 18108 1 156 . 1 1 43 43 ASN CB C 13 37.975 0.188 . 1 . . . . 43 ASN CB . 18108 1 157 . 1 1 43 43 ASN CG C 13 178.870 0.109 . 1 . . . . 43 ASN CG . 18108 1 158 . 1 1 43 43 ASN N N 15 117.114 0.040 . 1 . . . . 43 ASN N . 18108 1 159 . 1 1 44 44 SER C C 13 175.324 0.148 . 1 . . . . 44 SER C . 18108 1 160 . 1 1 44 44 SER CA C 13 60.067 0.181 . 1 . . . . 44 SER CA . 18108 1 161 . 1 1 44 44 SER CB C 13 63.282 0.145 . 1 . . . . 44 SER CB . 18108 1 162 . 1 1 44 44 SER N N 15 116.329 0.067 . 1 . . . . 44 SER N . 18108 1 163 . 1 1 45 45 LEU C C 13 178.141 0.149 . 1 . . . . 45 LEU C . 18108 1 164 . 1 1 45 45 LEU CA C 13 55.372 0.105 . 1 . . . . 45 LEU CA . 18108 1 165 . 1 1 45 45 LEU CB C 13 40.349 0.146 . 1 . . . . 45 LEU CB . 18108 1 166 . 1 1 45 45 LEU CG C 13 25.473 0.165 . 1 . . . . 45 LEU CG . 18108 1 167 . 1 1 45 45 LEU CD1 C 13 19.883 0.082 . 2 . . . . 45 LEU CD1 . 18108 1 168 . 1 1 45 45 LEU CD2 C 13 26.816 0.105 . 2 . . . . 45 LEU CD2 . 18108 1 169 . 1 1 45 45 LEU N N 15 120.506 0.216 . 1 . . . . 45 LEU N . 18108 1 170 . 1 1 46 46 PHE C C 13 177.816 0.054 . 1 . . . . 46 PHE C . 18108 1 171 . 1 1 46 46 PHE CA C 13 57.621 0.141 . 1 . . . . 46 PHE CA . 18108 1 172 . 1 1 46 46 PHE CB C 13 40.155 0.106 . 1 . . . . 46 PHE CB . 18108 1 173 . 1 1 46 46 PHE CD1 C 13 133.761 0.000 . 3 . . . . 46 PHE CD1 . 18108 1 174 . 1 1 46 46 PHE CD2 C 13 133.761 0.000 . 3 . . . . 46 PHE CD2 . 18108 1 175 . 1 1 46 46 PHE N N 15 123.530 0.102 . 1 . . . . 46 PHE N . 18108 1 176 . 1 1 47 47 GLN C C 13 171.909 0.089 . 1 . . . . 47 GLN C . 18108 1 177 . 1 1 47 47 GLN CA C 13 51.369 0.205 . 1 . . . . 47 GLN CA . 18108 1 178 . 1 1 47 47 GLN CB C 13 28.787 0.210 . 1 . . . . 47 GLN CB . 18108 1 179 . 1 1 47 47 GLN CG C 13 32.230 0.227 . 1 . . . . 47 GLN CG . 18108 1 180 . 1 1 47 47 GLN CD C 13 179.223 0.092 . 1 . . . . 47 GLN CD . 18108 1 181 . 1 1 47 47 GLN N N 15 119.169 0.109 . 1 . . . . 47 GLN N . 18108 1 182 . 1 1 48 48 PRO C C 13 177.731 0.128 . 1 . . . . 48 PRO C . 18108 1 183 . 1 1 48 48 PRO CA C 13 61.780 0.205 . 1 . . . . 48 PRO CA . 18108 1 184 . 1 1 48 48 PRO CB C 13 31.899 0.155 . 1 . . . . 48 PRO CB . 18108 1 185 . 1 1 48 48 PRO CG C 13 27.241 0.158 . 1 . . . . 48 PRO CG . 18108 1 186 . 1 1 48 48 PRO CD C 13 49.023 0.134 . 1 . . . . 48 PRO CD . 18108 1 187 . 1 1 48 48 PRO N N 15 132.351 0.167 . 1 . . . . 48 PRO N . 18108 1 188 . 1 1 49 49 TYR C C 13 180.039 0.107 . 1 . . . . 49 TYR C . 18108 1 189 . 1 1 49 49 TYR CA C 13 62.449 0.168 . 1 . . . . 49 TYR CA . 18108 1 190 . 1 1 49 49 TYR CB C 13 40.378 0.162 . 1 . . . . 49 TYR CB . 18108 1 191 . 1 1 49 49 TYR CD1 C 13 134.981 0.107 . 3 . . . . 49 TYR CD1 . 18108 1 192 . 1 1 49 49 TYR CD2 C 13 134.981 0.107 . 3 . . . . 49 TYR CD2 . 18108 1 193 . 1 1 49 49 TYR CE1 C 13 117.207 0.111 . 3 . . . . 49 TYR CE1 . 18108 1 194 . 1 1 49 49 TYR CE2 C 13 117.207 0.111 . 3 . . . . 49 TYR CE2 . 18108 1 195 . 1 1 49 49 TYR CZ C 13 158.617 0.115 . 1 . . . . 49 TYR CZ . 18108 1 196 . 1 1 49 49 TYR N N 15 123.959 0.188 . 1 . . . . 49 TYR N . 18108 1 197 . 1 1 50 50 GLY C C 13 173.914 0.087 . 1 . . . . 50 GLY C . 18108 1 198 . 1 1 50 50 GLY CA C 13 45.406 0.109 . 1 . . . . 50 GLY CA . 18108 1 199 . 1 1 50 50 GLY N N 15 111.405 0.231 . 1 . . . . 50 GLY N . 18108 1 200 . 1 1 51 51 VAL C C 13 177.397 0.135 . 1 . . . . 51 VAL C . 18108 1 201 . 1 1 51 51 VAL CA C 13 64.432 0.180 . 1 . . . . 51 VAL CA . 18108 1 202 . 1 1 51 51 VAL CB C 13 31.293 0.137 . 1 . . . . 51 VAL CB . 18108 1 203 . 1 1 51 51 VAL CG1 C 13 21.450 0.135 . 1 . . . . 51 VAL CG1 . 18108 1 204 . 1 1 51 51 VAL CG2 C 13 21.450 0.135 . 1 . . . . 51 VAL CG2 . 18108 1 205 . 1 1 51 51 VAL N N 15 124.824 0.362 . 1 . . . . 51 VAL N . 18108 1 206 . 1 1 52 52 GLY C C 13 174.080 0.062 . 1 . . . . 52 GLY C . 18108 1 207 . 1 1 52 52 GLY CA C 13 46.616 0.135 . 1 . . . . 52 GLY CA . 18108 1 208 . 1 1 52 52 GLY N N 15 116.382 0.227 . 1 . . . . 52 GLY N . 18108 1 209 . 1 1 53 53 LYS C C 13 175.614 0.109 . 1 . . . . 53 LYS C . 18108 1 210 . 1 1 53 53 LYS CA C 13 54.268 0.120 . 1 . . . . 53 LYS CA . 18108 1 211 . 1 1 53 53 LYS CB C 13 34.349 0.193 . 1 . . . . 53 LYS CB . 18108 1 212 . 1 1 53 53 LYS CG C 13 24.635 0.159 . 1 . . . . 53 LYS CG . 18108 1 213 . 1 1 53 53 LYS CD C 13 29.043 0.132 . 1 . . . . 53 LYS CD . 18108 1 214 . 1 1 53 53 LYS CE C 13 42.461 0.121 . 1 . . . . 53 LYS CE . 18108 1 215 . 1 1 53 53 LYS N N 15 117.662 0.220 . 1 . . . . 53 LYS N . 18108 1 216 . 1 1 54 54 VAL C C 13 172.675 0.202 . 1 . . . . 54 VAL C . 18108 1 217 . 1 1 54 54 VAL CA C 13 59.811 0.149 . 1 . . . . 54 VAL CA . 18108 1 218 . 1 1 54 54 VAL CB C 13 36.387 0.210 . 1 . . . . 54 VAL CB . 18108 1 219 . 1 1 54 54 VAL CG1 C 13 21.434 0.104 . 1 . . . . 54 VAL CG1 . 18108 1 220 . 1 1 54 54 VAL CG2 C 13 21.434 0.104 . 1 . . . . 54 VAL CG2 . 18108 1 221 . 1 1 54 54 VAL N N 15 114.223 0.164 . 1 . . . . 54 VAL N . 18108 1 222 . 1 1 55 55 ASN C C 13 173.427 0.074 . 1 . . . . 55 ASN C . 18108 1 223 . 1 1 55 55 ASN CA C 13 53.233 0.264 . 1 . . . . 55 ASN CA . 18108 1 224 . 1 1 55 55 ASN CB C 13 44.404 0.130 . 1 . . . . 55 ASN CB . 18108 1 225 . 1 1 55 55 ASN N N 15 121.577 0.017 . 1 . . . . 55 ASN N . 18108 1 226 . 1 1 56 56 PHE C C 13 171.666 0.169 . 1 . . . . 56 PHE C . 18108 1 227 . 1 1 56 56 PHE CA C 13 58.601 0.188 . 1 . . . . 56 PHE CA . 18108 1 228 . 1 1 56 56 PHE CB C 13 42.938 0.168 . 1 . . . . 56 PHE CB . 18108 1 229 . 1 1 56 56 PHE CG C 13 139.867 0.187 . 1 . . . . 56 PHE CG . 18108 1 230 . 1 1 56 56 PHE CD1 C 13 131.984 0.063 . 3 . . . . 56 PHE CD1 . 18108 1 231 . 1 1 56 56 PHE CD2 C 13 131.984 0.063 . 3 . . . . 56 PHE CD2 . 18108 1 232 . 1 1 56 56 PHE CE1 C 13 128.772 0.134 . 3 . . . . 56 PHE CE1 . 18108 1 233 . 1 1 56 56 PHE CE2 C 13 128.772 0.134 . 3 . . . . 56 PHE CE2 . 18108 1 234 . 1 1 56 56 PHE N N 15 121.247 0.000 . 1 . . . . 56 PHE N . 18108 1 235 . 1 1 57 57 THR C C 13 169.256 0.193 . 1 . . . . 57 THR C . 18108 1 236 . 1 1 57 57 THR CA C 13 57.148 0.120 . 1 . . . . 57 THR CA . 18108 1 237 . 1 1 57 57 THR CB C 13 70.207 0.177 . 1 . . . . 57 THR CB . 18108 1 238 . 1 1 57 57 THR CG2 C 13 18.655 0.173 . 1 . . . . 57 THR CG2 . 18108 1 239 . 1 1 57 57 THR N N 15 121.687 0.274 . 1 . . . . 57 THR N . 18108 1 240 . 1 1 58 58 ALA C C 13 174.704 0.089 . 1 . . . . 58 ALA C . 18108 1 241 . 1 1 58 58 ALA CA C 13 50.287 0.229 . 1 . . . . 58 ALA CA . 18108 1 242 . 1 1 58 58 ALA CB C 13 23.298 0.128 . 1 . . . . 58 ALA CB . 18108 1 243 . 1 1 58 58 ALA N N 15 125.497 0.281 . 1 . . . . 58 ALA N . 18108 1 244 . 1 1 59 59 GLY C C 13 170.994 0.104 . 1 . . . . 59 GLY C . 18108 1 245 . 1 1 59 59 GLY CA C 13 45.370 0.161 . 1 . . . . 59 GLY CA . 18108 1 246 . 1 1 59 59 GLY N N 15 104.296 0.393 . 1 . . . . 59 GLY N . 18108 1 247 . 1 1 60 60 VAL C C 13 174.901 0.143 . 1 . . . . 60 VAL C . 18108 1 248 . 1 1 60 60 VAL CA C 13 56.905 0.147 . 1 . . . . 60 VAL CA . 18108 1 249 . 1 1 60 60 VAL CB C 13 35.459 0.300 . 1 . . . . 60 VAL CB . 18108 1 250 . 1 1 60 60 VAL CG1 C 13 17.902 0.190 . 2 . . . . 60 VAL CG1 . 18108 1 251 . 1 1 60 60 VAL CG2 C 13 22.469 0.136 . 2 . . . . 60 VAL CG2 . 18108 1 252 . 1 1 60 60 VAL N N 15 108.230 0.318 . 1 . . . . 60 VAL N . 18108 1 253 . 1 1 61 61 GLY C C 13 171.481 0.185 . 1 . . . . 61 GLY C . 18108 1 254 . 1 1 61 61 GLY CA C 13 44.014 0.143 . 1 . . . . 61 GLY CA . 18108 1 255 . 1 1 61 61 GLY N N 15 105.380 0.269 . 1 . . . . 61 GLY N . 18108 1 256 . 1 1 62 62 GLY C C 13 170.638 0.122 . 1 . . . . 62 GLY C . 18108 1 257 . 1 1 62 62 GLY CA C 13 44.691 0.150 . 1 . . . . 62 GLY CA . 18108 1 258 . 1 1 62 62 GLY N N 15 106.292 0.211 . 1 . . . . 62 GLY N . 18108 1 259 . 1 1 63 63 TYR C C 13 173.661 0.213 . 1 . . . . 63 TYR C . 18108 1 260 . 1 1 63 63 TYR CA C 13 58.342 0.125 . 1 . . . . 63 TYR CA . 18108 1 261 . 1 1 63 63 TYR CB C 13 41.458 0.180 . 1 . . . . 63 TYR CB . 18108 1 262 . 1 1 63 63 TYR CG C 13 129.433 0.151 . 1 . . . . 63 TYR CG . 18108 1 263 . 1 1 63 63 TYR CD1 C 13 132.547 0.083 . 3 . . . . 63 TYR CD1 . 18108 1 264 . 1 1 63 63 TYR CD2 C 13 132.547 0.083 . 3 . . . . 63 TYR CD2 . 18108 1 265 . 1 1 63 63 TYR CE1 C 13 117.515 0.095 . 3 . . . . 63 TYR CE1 . 18108 1 266 . 1 1 63 63 TYR CE2 C 13 117.515 0.095 . 3 . . . . 63 TYR CE2 . 18108 1 267 . 1 1 63 63 TYR CZ C 13 158.266 0.108 . 1 . . . . 63 TYR CZ . 18108 1 268 . 1 1 63 63 TYR N N 15 118.601 0.143 . 1 . . . . 63 TYR N . 18108 1 269 . 1 1 64 64 ARG C C 13 177.129 0.100 . 1 . . . . 64 ARG C . 18108 1 270 . 1 1 64 64 ARG CA C 13 58.938 0.132 . 1 . . . . 64 ARG CA . 18108 1 271 . 1 1 64 64 ARG CB C 13 27.802 0.152 . 1 . . . . 64 ARG CB . 18108 1 272 . 1 1 64 64 ARG CG C 13 26.109 0.149 . 1 . . . . 64 ARG CG . 18108 1 273 . 1 1 64 64 ARG CD C 13 44.038 0.176 . 1 . . . . 64 ARG CD . 18108 1 274 . 1 1 64 64 ARG CZ C 13 159.645 0.079 . 1 . . . . 64 ARG CZ . 18108 1 275 . 1 1 64 64 ARG N N 15 124.484 0.388 . 1 . . . . 64 ARG N . 18108 1 276 . 1 1 65 65 SER C C 13 174.105 0.062 . 1 . . . . 65 SER C . 18108 1 277 . 1 1 65 65 SER CA C 13 57.619 0.159 . 1 . . . . 65 SER CA . 18108 1 278 . 1 1 65 65 SER CB C 13 63.355 0.122 . 1 . . . . 65 SER CB . 18108 1 279 . 1 1 65 65 SER N N 15 119.535 0.271 . 1 . . . . 65 SER N . 18108 1 280 . 1 1 66 66 SER C C 13 173.268 0.128 . 1 . . . . 66 SER C . 18108 1 281 . 1 1 66 66 SER CA C 13 59.504 0.146 . 1 . . . . 66 SER CA . 18108 1 282 . 1 1 66 66 SER CB C 13 65.886 0.171 . 1 . . . . 66 SER CB . 18108 1 283 . 1 1 66 66 SER N N 15 118.418 0.205 . 1 . . . . 66 SER N . 18108 1 284 . 1 1 67 67 GLN C C 13 174.820 0.043 . 1 . . . . 67 GLN C . 18108 1 285 . 1 1 67 67 GLN CA C 13 54.417 0.126 . 1 . . . . 67 GLN CA . 18108 1 286 . 1 1 67 67 GLN CB C 13 33.786 0.143 . 1 . . . . 67 GLN CB . 18108 1 287 . 1 1 67 67 GLN CG C 13 34.709 0.205 . 1 . . . . 67 GLN CG . 18108 1 288 . 1 1 67 67 GLN CD C 13 180.144 0.113 . 1 . . . . 67 GLN CD . 18108 1 289 . 1 1 67 67 GLN N N 15 121.511 0.335 . 1 . . . . 67 GLN N . 18108 1 290 . 1 1 68 68 ALA C C 13 173.233 0.120 . 1 . . . . 68 ALA C . 18108 1 291 . 1 1 68 68 ALA CA C 13 50.744 0.164 . 1 . . . . 68 ALA CA . 18108 1 292 . 1 1 68 68 ALA CB C 13 24.718 0.216 . 1 . . . . 68 ALA CB . 18108 1 293 . 1 1 68 68 ALA N N 15 123.269 0.231 . 1 . . . . 68 ALA N . 18108 1 294 . 1 1 69 69 LEU C C 13 174.256 0.104 . 1 . . . . 69 LEU C . 18108 1 295 . 1 1 69 69 LEU CA C 13 52.527 0.176 . 1 . . . . 69 LEU CA . 18108 1 296 . 1 1 69 69 LEU CB C 13 49.144 0.172 . 1 . . . . 69 LEU CB . 18108 1 297 . 1 1 69 69 LEU CG C 13 28.468 0.155 . 1 . . . . 69 LEU CG . 18108 1 298 . 1 1 69 69 LEU CD1 C 13 24.056 0.119 . 1 . . . . 69 LEU CD1 . 18108 1 299 . 1 1 69 69 LEU CD2 C 13 24.056 0.119 . 1 . . . . 69 LEU CD2 . 18108 1 300 . 1 1 69 69 LEU N N 15 120.650 0.241 . 1 . . . . 69 LEU N . 18108 1 301 . 1 1 70 70 ALA C C 13 175.330 0.113 . 1 . . . . 70 ALA C . 18108 1 302 . 1 1 70 70 ALA CA C 13 50.777 0.149 . 1 . . . . 70 ALA CA . 18108 1 303 . 1 1 70 70 ALA CB C 13 23.212 0.145 . 1 . . . . 70 ALA CB . 18108 1 304 . 1 1 70 70 ALA N N 15 125.563 0.373 . 1 . . . . 70 ALA N . 18108 1 305 . 1 1 71 71 ILE C C 13 173.873 0.146 . 1 . . . . 71 ILE C . 18108 1 306 . 1 1 71 71 ILE CA C 13 59.471 0.182 . 1 . . . . 71 ILE CA . 18108 1 307 . 1 1 71 71 ILE CB C 13 43.057 0.166 . 1 . . . . 71 ILE CB . 18108 1 308 . 1 1 71 71 ILE CG1 C 13 26.654 0.124 . 1 . . . . 71 ILE CG1 . 18108 1 309 . 1 1 71 71 ILE CG2 C 13 18.327 0.118 . 1 . . . . 71 ILE CG2 . 18108 1 310 . 1 1 71 71 ILE CD1 C 13 14.228 0.168 . 1 . . . . 71 ILE CD1 . 18108 1 311 . 1 1 71 71 ILE N N 15 113.985 0.275 . 1 . . . . 71 ILE N . 18108 1 312 . 1 1 72 72 GLY C C 13 170.786 0.098 . 1 . . . . 72 GLY C . 18108 1 313 . 1 1 72 72 GLY CA C 13 45.874 0.163 . 1 . . . . 72 GLY CA . 18108 1 314 . 1 1 72 72 GLY N N 15 108.944 0.154 . 1 . . . . 72 GLY N . 18108 1 315 . 1 1 73 73 SER C C 13 173.071 0.102 . 1 . . . . 73 SER C . 18108 1 316 . 1 1 73 73 SER CA C 13 57.333 0.175 . 1 . . . . 73 SER CA . 18108 1 317 . 1 1 73 73 SER CB C 13 66.056 0.126 . 1 . . . . 73 SER CB . 18108 1 318 . 1 1 73 73 SER N N 15 108.583 0.277 . 1 . . . . 73 SER N . 18108 1 319 . 1 1 74 74 GLY C C 13 170.911 0.096 . 1 . . . . 74 GLY C . 18108 1 320 . 1 1 74 74 GLY CA C 13 45.477 0.167 . 1 . . . . 74 GLY CA . 18108 1 321 . 1 1 74 74 GLY N N 15 111.310 0.165 . 1 . . . . 74 GLY N . 18108 1 322 . 1 1 75 75 TYR C C 13 175.060 0.141 . 1 . . . . 75 TYR C . 18108 1 323 . 1 1 75 75 TYR CA C 13 57.735 0.199 . 1 . . . . 75 TYR CA . 18108 1 324 . 1 1 75 75 TYR CB C 13 43.437 0.175 . 1 . . . . 75 TYR CB . 18108 1 325 . 1 1 75 75 TYR CD1 C 13 133.476 0.077 . 3 . . . . 75 TYR CD1 . 18108 1 326 . 1 1 75 75 TYR CD2 C 13 133.476 0.077 . 3 . . . . 75 TYR CD2 . 18108 1 327 . 1 1 75 75 TYR CE1 C 13 118.377 0.102 . 3 . . . . 75 TYR CE1 . 18108 1 328 . 1 1 75 75 TYR CE2 C 13 118.377 0.102 . 3 . . . . 75 TYR CE2 . 18108 1 329 . 1 1 75 75 TYR CZ C 13 158.358 0.121 . 1 . . . . 75 TYR CZ . 18108 1 330 . 1 1 75 75 TYR N N 15 118.720 0.036 . 1 . . . . 75 TYR N . 18108 1 331 . 1 1 76 76 ARG C C 13 174.444 0.094 . 1 . . . . 76 ARG C . 18108 1 332 . 1 1 76 76 ARG CA C 13 55.301 0.175 . 1 . . . . 76 ARG CA . 18108 1 333 . 1 1 76 76 ARG CB C 13 30.358 0.187 . 1 . . . . 76 ARG CB . 18108 1 334 . 1 1 76 76 ARG CG C 13 26.571 0.184 . 1 . . . . 76 ARG CG . 18108 1 335 . 1 1 76 76 ARG CD C 13 43.669 0.135 . 1 . . . . 76 ARG CD . 18108 1 336 . 1 1 76 76 ARG CZ C 13 159.404 0.147 . 1 . . . . 76 ARG CZ . 18108 1 337 . 1 1 76 76 ARG N N 15 127.609 0.320 . 1 . . . . 76 ARG N . 18108 1 338 . 1 1 77 77 VAL C C 13 176.097 0.139 . 1 . . . . 77 VAL C . 18108 1 339 . 1 1 77 77 VAL CA C 13 64.764 0.116 . 1 . . . . 77 VAL CA . 18108 1 340 . 1 1 77 77 VAL CB C 13 33.158 0.179 . 1 . . . . 77 VAL CB . 18108 1 341 . 1 1 77 77 VAL CG1 C 13 21.477 0.141 . 2 . . . . 77 VAL CG1 . 18108 1 342 . 1 1 77 77 VAL CG2 C 13 22.265 0.160 . 2 . . . . 77 VAL CG2 . 18108 1 343 . 1 1 77 77 VAL N N 15 125.122 0.200 . 1 . . . . 77 VAL N . 18108 1 344 . 1 1 78 78 ASN C C 13 174.485 0.134 . 1 . . . . 78 ASN C . 18108 1 345 . 1 1 78 78 ASN CA C 13 51.711 0.166 . 1 . . . . 78 ASN CA . 18108 1 346 . 1 1 78 78 ASN CB C 13 38.227 0.171 . 1 . . . . 78 ASN CB . 18108 1 347 . 1 1 78 78 ASN CG C 13 176.192 0.151 . 1 . . . . 78 ASN CG . 18108 1 348 . 1 1 78 78 ASN N N 15 111.076 0.200 . 1 . . . . 78 ASN N . 18108 1 349 . 1 1 79 79 GLU C C 13 177.192 0.116 . 1 . . . . 79 GLU C . 18108 1 350 . 1 1 79 79 GLU CA C 13 59.132 0.197 . 1 . . . . 79 GLU CA . 18108 1 351 . 1 1 79 79 GLU CB C 13 29.368 0.147 . 1 . . . . 79 GLU CB . 18108 1 352 . 1 1 79 79 GLU CG C 13 36.630 0.110 . 1 . . . . 79 GLU CG . 18108 1 353 . 1 1 79 79 GLU CD C 13 183.460 0.129 . 1 . . . . 79 GLU CD . 18108 1 354 . 1 1 79 79 GLU N N 15 115.634 0.247 . 1 . . . . 79 GLU N . 18108 1 355 . 1 1 80 80 SER C C 13 174.617 0.085 . 1 . . . . 80 SER C . 18108 1 356 . 1 1 80 80 SER CA C 13 60.917 0.167 . 1 . . . . 80 SER CA . 18108 1 357 . 1 1 80 80 SER CB C 13 65.128 0.234 . 1 . . . . 80 SER CB . 18108 1 358 . 1 1 80 80 SER N N 15 114.083 0.113 . 1 . . . . 80 SER N . 18108 1 359 . 1 1 81 81 VAL C C 13 173.976 0.063 . 1 . . . . 81 VAL C . 18108 1 360 . 1 1 81 81 VAL CA C 13 62.088 0.214 . 1 . . . . 81 VAL CA . 18108 1 361 . 1 1 81 81 VAL CB C 13 34.912 0.156 . 1 . . . . 81 VAL CB . 18108 1 362 . 1 1 81 81 VAL CG1 C 13 21.737 0.148 . 1 . . . . 81 VAL CG1 . 18108 1 363 . 1 1 81 81 VAL CG2 C 13 21.737 0.148 . 1 . . . . 81 VAL CG2 . 18108 1 364 . 1 1 81 81 VAL N N 15 121.206 0.198 . 1 . . . . 81 VAL N . 18108 1 365 . 1 1 82 82 ALA C C 13 174.368 0.133 . 1 . . . . 82 ALA C . 18108 1 366 . 1 1 82 82 ALA CA C 13 50.628 0.155 . 1 . . . . 82 ALA CA . 18108 1 367 . 1 1 82 82 ALA CB C 13 26.480 0.147 . 1 . . . . 82 ALA CB . 18108 1 368 . 1 1 82 82 ALA N N 15 127.420 0.299 . 1 . . . . 82 ALA N . 18108 1 369 . 1 1 83 83 LEU C C 13 175.442 0.096 . 1 . . . . 83 LEU C . 18108 1 370 . 1 1 83 83 LEU CA C 13 55.140 0.176 . 1 . . . . 83 LEU CA . 18108 1 371 . 1 1 83 83 LEU CB C 13 46.500 0.206 . 1 . . . . 83 LEU CB . 18108 1 372 . 1 1 83 83 LEU CG C 13 28.030 0.160 . 1 . . . . 83 LEU CG . 18108 1 373 . 1 1 83 83 LEU CD1 C 13 26.255 0.170 . 1 . . . . 83 LEU CD1 . 18108 1 374 . 1 1 83 83 LEU CD2 C 13 26.255 0.170 . 1 . . . . 83 LEU CD2 . 18108 1 375 . 1 1 83 83 LEU N N 15 117.909 0.209 . 1 . . . . 83 LEU N . 18108 1 376 . 1 1 84 84 LYS C C 13 172.504 0.169 . 1 . . . . 84 LYS C . 18108 1 377 . 1 1 84 84 LYS CA C 13 57.135 0.171 . 1 . . . . 84 LYS CA . 18108 1 378 . 1 1 84 84 LYS CB C 13 36.115 0.167 . 1 . . . . 84 LYS CB . 18108 1 379 . 1 1 84 84 LYS CG C 13 21.452 0.149 . 1 . . . . 84 LYS CG . 18108 1 380 . 1 1 84 84 LYS CD C 13 29.506 0.157 . 1 . . . . 84 LYS CD . 18108 1 381 . 1 1 84 84 LYS CE C 13 41.162 0.148 . 1 . . . . 84 LYS CE . 18108 1 382 . 1 1 84 84 LYS N N 15 117.720 0.196 . 1 . . . . 84 LYS N . 18108 1 383 . 1 1 85 85 ALA C C 13 175.997 0.153 . 1 . . . . 85 ALA C . 18108 1 384 . 1 1 85 85 ALA CA C 13 52.688 0.171 . 1 . . . . 85 ALA CA . 18108 1 385 . 1 1 85 85 ALA CB C 13 24.304 0.157 . 1 . . . . 85 ALA CB . 18108 1 386 . 1 1 85 85 ALA N N 15 119.751 0.201 . 1 . . . . 85 ALA N . 18108 1 387 . 1 1 86 86 GLY C C 13 170.793 0.123 . 1 . . . . 86 GLY C . 18108 1 388 . 1 1 86 86 GLY CA C 13 45.926 0.159 . 1 . . . . 86 GLY CA . 18108 1 389 . 1 1 86 86 GLY N N 15 107.536 0.234 . 1 . . . . 86 GLY N . 18108 1 390 . 1 1 87 87 VAL C C 13 171.983 0.264 . 1 . . . . 87 VAL C . 18108 1 391 . 1 1 87 87 VAL CA C 13 59.862 0.105 . 1 . . . . 87 VAL CA . 18108 1 392 . 1 1 87 87 VAL CB C 13 35.931 0.119 . 1 . . . . 87 VAL CB . 18108 1 393 . 1 1 87 87 VAL CG1 C 13 20.838 0.198 . 2 . . . . 87 VAL CG1 . 18108 1 394 . 1 1 87 87 VAL CG2 C 13 21.723 0.147 . 2 . . . . 87 VAL CG2 . 18108 1 395 . 1 1 87 87 VAL N N 15 115.447 0.268 . 1 . . . . 87 VAL N . 18108 1 396 . 1 1 88 88 ALA C C 13 175.659 0.116 . 1 . . . . 88 ALA C . 18108 1 397 . 1 1 88 88 ALA CA C 13 50.860 0.127 . 1 . . . . 88 ALA CA . 18108 1 398 . 1 1 88 88 ALA CB C 13 26.893 0.126 . 1 . . . . 88 ALA CB . 18108 1 399 . 1 1 88 88 ALA N N 15 124.725 0.172 . 1 . . . . 88 ALA N . 18108 1 400 . 1 1 89 89 TYR C C 13 173.471 0.095 . 1 . . . . 89 TYR C . 18108 1 401 . 1 1 89 89 TYR CA C 13 57.348 0.099 . 1 . . . . 89 TYR CA . 18108 1 402 . 1 1 89 89 TYR CB C 13 44.527 0.098 . 1 . . . . 89 TYR CB . 18108 1 403 . 1 1 89 89 TYR CD1 C 13 132.137 0.178 . 3 . . . . 89 TYR CD1 . 18108 1 404 . 1 1 89 89 TYR CD2 C 13 132.137 0.178 . 3 . . . . 89 TYR CD2 . 18108 1 405 . 1 1 89 89 TYR CE1 C 13 118.102 0.051 . 3 . . . . 89 TYR CE1 . 18108 1 406 . 1 1 89 89 TYR CE2 C 13 118.102 0.051 . 3 . . . . 89 TYR CE2 . 18108 1 407 . 1 1 89 89 TYR CZ C 13 159.662 0.087 . 1 . . . . 89 TYR CZ . 18108 1 408 . 1 1 89 89 TYR N N 15 118.785 0.283 . 1 . . . . 89 TYR N . 18108 1 409 . 1 1 90 90 ALA C C 13 176.913 0.141 . 1 . . . . 90 ALA C . 18108 1 410 . 1 1 90 90 ALA CA C 13 50.561 0.122 . 1 . . . . 90 ALA CA . 18108 1 411 . 1 1 90 90 ALA CB C 13 21.590 0.171 . 1 . . . . 90 ALA CB . 18108 1 412 . 1 1 90 90 ALA N N 15 129.508 0.122 . 1 . . . . 90 ALA N . 18108 1 413 . 1 1 91 91 GLY C C 13 173.356 0.153 . 1 . . . . 91 GLY C . 18108 1 414 . 1 1 91 91 GLY CA C 13 45.691 0.122 . 1 . . . . 91 GLY CA . 18108 1 415 . 1 1 91 91 GLY N N 15 103.528 0.252 . 1 . . . . 91 GLY N . 18108 1 416 . 1 1 92 92 SER C C 13 173.691 0.117 . 1 . . . . 92 SER C . 18108 1 417 . 1 1 92 92 SER CA C 13 55.766 0.126 . 1 . . . . 92 SER CA . 18108 1 418 . 1 1 92 92 SER CB C 13 66.524 0.221 . 1 . . . . 92 SER CB . 18108 1 419 . 1 1 92 92 SER N N 15 112.535 0.397 . 1 . . . . 92 SER N . 18108 1 420 . 1 1 93 93 SER C C 13 174.043 0.093 . 1 . . . . 93 SER C . 18108 1 421 . 1 1 93 93 SER CA C 13 59.696 0.116 . 1 . . . . 93 SER CA . 18108 1 422 . 1 1 93 93 SER CB C 13 63.321 0.146 . 1 . . . . 93 SER CB . 18108 1 423 . 1 1 93 93 SER N N 15 113.090 0.169 . 1 . . . . 93 SER N . 18108 1 424 . 1 1 94 94 ASP C C 13 174.963 0.129 . 1 . . . . 94 ASP C . 18108 1 425 . 1 1 94 94 ASP CA C 13 54.052 0.143 . 1 . . . . 94 ASP CA . 18108 1 426 . 1 1 94 94 ASP CB C 13 40.967 0.232 . 1 . . . . 94 ASP CB . 18108 1 427 . 1 1 94 94 ASP CG C 13 179.842 0.197 . 1 . . . . 94 ASP CG . 18108 1 428 . 1 1 94 94 ASP N N 15 121.046 0.169 . 1 . . . . 94 ASP N . 18108 1 429 . 1 1 95 95 VAL C C 13 174.638 0.129 . 1 . . . . 95 VAL C . 18108 1 430 . 1 1 95 95 VAL CA C 13 61.942 0.162 . 1 . . . . 95 VAL CA . 18108 1 431 . 1 1 95 95 VAL CB C 13 34.084 0.167 . 1 . . . . 95 VAL CB . 18108 1 432 . 1 1 95 95 VAL CG1 C 13 22.173 0.092 . 2 . . . . 95 VAL CG1 . 18108 1 433 . 1 1 95 95 VAL CG2 C 13 20.615 0.223 . 2 . . . . 95 VAL CG2 . 18108 1 434 . 1 1 95 95 VAL N N 15 122.139 0.120 . 1 . . . . 95 VAL N . 18108 1 435 . 1 1 96 96 MET C C 13 174.150 0.082 . 1 . . . . 96 MET C . 18108 1 436 . 1 1 96 96 MET CA C 13 54.146 0.145 . 1 . . . . 96 MET CA . 18108 1 437 . 1 1 96 96 MET CB C 13 38.848 0.194 . 1 . . . . 96 MET CB . 18108 1 438 . 1 1 96 96 MET CG C 13 32.998 0.188 . 1 . . . . 96 MET CG . 18108 1 439 . 1 1 96 96 MET CE C 13 18.503 0.114 . 1 . . . . 96 MET CE . 18108 1 440 . 1 1 96 96 MET N N 15 122.837 0.092 . 1 . . . . 96 MET N . 18108 1 441 . 1 1 97 97 TYR C C 13 172.965 0.062 . 1 . . . . 97 TYR C . 18108 1 442 . 1 1 97 97 TYR CA C 13 55.573 0.184 . 1 . . . . 97 TYR CA . 18108 1 443 . 1 1 97 97 TYR CB C 13 42.353 0.200 . 1 . . . . 97 TYR CB . 18108 1 444 . 1 1 97 97 TYR CD1 C 13 132.540 0.000 . 3 . . . . 97 TYR CD1 . 18108 1 445 . 1 1 97 97 TYR CD2 C 13 132.540 0.000 . 3 . . . . 97 TYR CD2 . 18108 1 446 . 1 1 97 97 TYR CE1 C 13 117.431 0.017 . 3 . . . . 97 TYR CE1 . 18108 1 447 . 1 1 97 97 TYR CE2 C 13 117.431 0.017 . 3 . . . . 97 TYR CE2 . 18108 1 448 . 1 1 97 97 TYR CZ C 13 158.709 0.132 . 1 . . . . 97 TYR CZ . 18108 1 449 . 1 1 97 97 TYR N N 15 119.939 0.216 . 1 . . . . 97 TYR N . 18108 1 450 . 1 1 98 98 ASN C C 13 173.494 0.075 . 1 . . . . 98 ASN C . 18108 1 451 . 1 1 98 98 ASN CA C 13 52.693 0.116 . 1 . . . . 98 ASN CA . 18108 1 452 . 1 1 98 98 ASN CB C 13 42.006 0.118 . 1 . . . . 98 ASN CB . 18108 1 453 . 1 1 98 98 ASN CG C 13 177.022 0.150 . 1 . . . . 98 ASN CG . 18108 1 454 . 1 1 98 98 ASN N N 15 114.008 0.213 . 1 . . . . 98 ASN N . 18108 1 455 . 1 1 99 99 ALA C C 13 175.647 0.115 . 1 . . . . 99 ALA C . 18108 1 456 . 1 1 99 99 ALA CA C 13 52.828 0.154 . 1 . . . . 99 ALA CA . 18108 1 457 . 1 1 99 99 ALA CB C 13 22.579 0.166 . 1 . . . . 99 ALA CB . 18108 1 458 . 1 1 99 99 ALA N N 15 114.469 0.110 . 1 . . . . 99 ALA N . 18108 1 459 . 1 1 100 100 SER C C 13 173.768 0.110 . 1 . . . . 100 SER C . 18108 1 460 . 1 1 100 100 SER CA C 13 57.083 0.222 . 1 . . . . 100 SER CA . 18108 1 461 . 1 1 100 100 SER CB C 13 67.499 0.278 . 1 . . . . 100 SER CB . 18108 1 462 . 1 1 100 100 SER N N 15 112.578 0.368 . 1 . . . . 100 SER N . 18108 1 463 . 1 1 101 101 PHE C C 13 173.459 0.083 . 1 . . . . 101 PHE C . 18108 1 464 . 1 1 101 101 PHE CA C 13 55.463 0.160 . 1 . . . . 101 PHE CA . 18108 1 465 . 1 1 101 101 PHE CB C 13 44.275 0.137 . 1 . . . . 101 PHE CB . 18108 1 466 . 1 1 101 101 PHE CG C 13 139.113 0.149 . 1 . . . . 101 PHE CG . 18108 1 467 . 1 1 101 101 PHE CD1 C 13 132.380 0.128 . 3 . . . . 101 PHE CD1 . 18108 1 468 . 1 1 101 101 PHE CD2 C 13 132.380 0.128 . 3 . . . . 101 PHE CD2 . 18108 1 469 . 1 1 101 101 PHE CE1 C 13 132.034 0.177 . 3 . . . . 101 PHE CE1 . 18108 1 470 . 1 1 101 101 PHE CE2 C 13 132.034 0.177 . 3 . . . . 101 PHE CE2 . 18108 1 471 . 1 1 101 101 PHE CZ C 13 129.081 0.126 . 1 . . . . 101 PHE CZ . 18108 1 472 . 1 1 101 101 PHE N N 15 110.929 0.182 . 1 . . . . 101 PHE N . 18108 1 473 . 1 1 102 102 ASN C C 13 173.943 0.095 . 1 . . . . 102 ASN C . 18108 1 474 . 1 1 102 102 ASN CA C 13 52.725 0.275 . 1 . . . . 102 ASN CA . 18108 1 475 . 1 1 102 102 ASN CB C 13 41.898 0.107 . 1 . . . . 102 ASN CB . 18108 1 476 . 1 1 102 102 ASN CG C 13 177.256 0.129 . 1 . . . . 102 ASN CG . 18108 1 477 . 1 1 102 102 ASN N N 15 114.380 0.318 . 1 . . . . 102 ASN N . 18108 1 478 . 1 1 103 103 ILE C C 13 171.047 0.133 . 1 . . . . 103 ILE C . 18108 1 479 . 1 1 103 103 ILE CA C 13 60.031 0.132 . 1 . . . . 103 ILE CA . 18108 1 480 . 1 1 103 103 ILE CB C 13 41.426 0.209 . 1 . . . . 103 ILE CB . 18108 1 481 . 1 1 103 103 ILE CG1 C 13 28.659 0.165 . 1 . . . . 103 ILE CG1 . 18108 1 482 . 1 1 103 103 ILE CG2 C 13 19.623 0.325 . 1 . . . . 103 ILE CG2 . 18108 1 483 . 1 1 103 103 ILE CD1 C 13 16.129 0.304 . 1 . . . . 103 ILE CD1 . 18108 1 484 . 1 1 103 103 ILE N N 15 124.790 0.150 . 1 . . . . 103 ILE N . 18108 1 485 . 1 1 104 104 GLU C C 13 175.023 0.118 . 1 . . . . 104 GLU C . 18108 1 486 . 1 1 104 104 GLU CA C 13 54.241 0.158 . 1 . . . . 104 GLU CA . 18108 1 487 . 1 1 104 104 GLU CB C 13 34.662 0.186 . 1 . . . . 104 GLU CB . 18108 1 488 . 1 1 104 104 GLU CG C 13 37.713 0.241 . 1 . . . . 104 GLU CG . 18108 1 489 . 1 1 104 104 GLU CD C 13 183.589 0.128 . 1 . . . . 104 GLU CD . 18108 1 490 . 1 1 104 104 GLU N N 15 122.523 0.184 . 1 . . . . 104 GLU N . 18108 1 491 . 1 1 105 105 TRP N N 15 123.937 0.000 . 1 . . . . 105 TRP N . 18108 1 stop_ save_