data_19605 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19605 _Entry.Title ; PonA2-PASTA ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2013-11-11 _Entry.Accession_date 2013-11-11 _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 Luisa Calvanese . . . 19605 2 Lucia Falcigno . . . 19605 3 Cira Maglione . . . 19605 4 Daniela Marasco . . . 19605 5 Alessia Ruggiero . . . 19605 6 Flavia Squeglia . . . 19605 7 Rita Berisio . . . 19605 8 Gabriella D'Auria . . . 19605 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' . 19605 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'PASTA domain' . 19605 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19605 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 245 19605 '15N chemical shifts' 61 19605 '1H chemical shifts' 402 19605 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 . . 2014-04-23 2013-11-08 update BMRB 'update entry citation' 19605 1 . . 2013-12-23 2013-11-08 original author 'original release' 19605 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2MGV 'BMRB Entry Tracking System' 19605 stop_ save_ ############### # Citations # ############### save_PonA2-Pasta_citation _Citation.Sf_category citations _Citation.Sf_framecode PonA2-Pasta_citation _Citation.Entry_ID 19605 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 24281824 _Citation.Full_citation . _Citation.Title 'Structural and binding properties of the PASTA domain of PonA2, a key penicillin binding protein from Mycobacterium tuberculosis.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biopolymers _Citation.Journal_name_full Biopolymers _Citation.Journal_volume 101 _Citation.Journal_issue 7 _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 712 _Citation.Page_last 719 _Citation.Year 2014 _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 Luisa Calvanese . . . 19605 1 2 Lucia Falcigno . . . 19605 1 3 Cira Maglione . . . 19605 1 4 Daniela Marasco . . . 19605 1 5 Alessia Ruggiero . . . 19605 1 6 Flavia Squeglia . . . 19605 1 7 Rita Berisio . . . 19605 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19605 _Assembly.ID 1 _Assembly.Name 'PASTA domain of PonA2' _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 'PASTA domain of PonA2' 1 $PonA2-PASTA A . yes native no no . . . 19605 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_PonA2-PASTA _Entity.Sf_category entity _Entity.Sf_framecode PonA2-PASTA _Entity.Entry_ID 19605 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name PonA2-PASTA _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 ; GSRVPSVAGLDVDAARQRLK DAGFQVADQTNSVNSSAKYG EVVGTSPSGQTIPGSIVTIQ ISNGI ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 65 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment 'PASTA Domain' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 6578.274 _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 PDB 2MGV . "Nmr Structure Of Pasta Domain Of Pona2 From Mycobacterium Tuberculosis" . . . . . 100.00 65 100.00 100.00 6.14e-36 . . . . 19605 1 2 no DBJ BAH28013 . "putative bifunctional membrane-associated penicillin-binding protein 1A/1B [Mycobacterium bovis BCG str. Tokyo 172]" . . . . . 100.00 810 100.00 100.00 3.48e-32 . . . . 19605 1 3 no DBJ BAL67802 . "bifunctional membrane-associatedpenicillin-binding protein 1A/1B [Mycobacterium tuberculosis str. Erdman = ATCC 35801]" . . . . . 100.00 810 100.00 100.00 3.48e-32 . . . . 19605 1 4 no DBJ BAQ07902 . "bifunctional membrane-associated penicillin-binding protein 1A/1B [Mycobacterium tuberculosis str. Kurono]" . . . . . 100.00 810 100.00 100.00 3.48e-32 . . . . 19605 1 5 no DBJ GAA43569 . "bifunctional membrane-associatedpenicillin-binding protein 1A/1B [Mycobacterium tuberculosis NCGM2209]" . . . . . 100.00 810 100.00 100.00 3.59e-32 . . . . 19605 1 6 no EMBL CAL73730 . "Probable bifunctional membrane-associated penicillin-binding protein 1A/1B ponA2 [Mycobacterium bovis BCG str. Pasteur 1173P2]" . . . . . 100.00 810 100.00 100.00 3.48e-32 . . . . 19605 1 7 no EMBL CCC28759 . "putative bifunctional membrane-associated penicillin-binding protein 1A/1B PonA2 (murein polymerase) [includes: penicillin-inse" . . . . . 100.00 810 100.00 100.00 3.48e-32 . . . . 19605 1 8 no EMBL CCC46034 . "putative bifunctional membrane-associated penicillin-binding protein 1A/1B PONA2 (murein polymerase) [includes: penicillin-inse" . . . . . 100.00 810 100.00 100.00 3.45e-32 . . . . 19605 1 9 no EMBL CCC66298 . "probable bifunctional membrane-associated penicillin-binding protein 1A/1B ponA2 [Mycobacterium bovis BCG str. Moreau RDJ]" . . . . . 100.00 810 100.00 100.00 3.48e-32 . . . . 19605 1 10 no EMBL CCE39103 . "ponA2 [Mycobacterium tuberculosis UT205]" . . . . . 100.00 810 100.00 100.00 3.48e-32 . . . . 19605 1 11 no GB AAK48151 . "penicillin-binding protein 1 [Mycobacterium tuberculosis CDC1551]" . . . . . 100.00 810 100.00 100.00 3.48e-32 . . . . 19605 1 12 no GB ABQ75506 . "bifunctional membrane-associated penicillin-binding protein 1A/1B PonA2 [Mycobacterium tuberculosis H37Ra]" . . . . . 100.00 810 100.00 100.00 3.48e-32 . . . . 19605 1 13 no GB ABR08038 . "bifunctional membrane-associated penicillin-binding protein 1A/1B ponA2: penicillin-insensitive transglycosylase + penicillin-s" . . . . . 100.00 810 100.00 100.00 3.48e-32 . . . . 19605 1 14 no GB ACT26832 . "bifunctional membrane-associated penicillin-binding protein 1A/1B ponA2 [Mycobacterium tuberculosis KZN 1435]" . . . . . 100.00 810 100.00 100.00 3.48e-32 . . . . 19605 1 15 no GB AEB05877 . "bifunctional membrane-associated penicillin-binding protein 1A/1B ponA2 [Mycobacterium tuberculosis KZN 4207]" . . . . . 100.00 810 100.00 100.00 3.48e-32 . . . . 19605 1 16 no PIR C70791 . "probable ponA' protein - Mycobacterium tuberculosis (strain H37RV) [Mycobacterium tuberculosis]" . . . . . 100.00 810 100.00 100.00 3.48e-32 . . . . 19605 1 17 no REF NP_857346 . "bifunctional membrane-associated penicillin-binding protein 1A/1B [Mycobacterium bovis AF2122/97]" . . . . . 100.00 810 100.00 100.00 3.48e-32 . . . . 19605 1 18 no REF WP_003419746 . "MULTISPECIES: penicillin-binding protein [Mycobacterium]" . . . . . 100.00 810 100.00 100.00 3.48e-32 . . . . 19605 1 19 no REF WP_003906179 . "penicillin-binding protein [Mycobacterium tuberculosis]" . . . . . 100.00 810 100.00 100.00 3.59e-32 . . . . 19605 1 20 no REF WP_003909062 . "MULTISPECIES: penicillin-binding protein [Mycobacterium tuberculosis complex]" . . . . . 100.00 810 100.00 100.00 3.38e-32 . . . . 19605 1 21 no REF WP_003909977 . "penicillin-binding protein [Mycobacterium africanum]" . . . . . 100.00 810 100.00 100.00 3.48e-32 . . . . 19605 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 . 19605 1 2 2 SER . 19605 1 3 3 ARG . 19605 1 4 4 VAL . 19605 1 5 5 PRO . 19605 1 6 6 SER . 19605 1 7 7 VAL . 19605 1 8 8 ALA . 19605 1 9 9 GLY . 19605 1 10 10 LEU . 19605 1 11 11 ASP . 19605 1 12 12 VAL . 19605 1 13 13 ASP . 19605 1 14 14 ALA . 19605 1 15 15 ALA . 19605 1 16 16 ARG . 19605 1 17 17 GLN . 19605 1 18 18 ARG . 19605 1 19 19 LEU . 19605 1 20 20 LYS . 19605 1 21 21 ASP . 19605 1 22 22 ALA . 19605 1 23 23 GLY . 19605 1 24 24 PHE . 19605 1 25 25 GLN . 19605 1 26 26 VAL . 19605 1 27 27 ALA . 19605 1 28 28 ASP . 19605 1 29 29 GLN . 19605 1 30 30 THR . 19605 1 31 31 ASN . 19605 1 32 32 SER . 19605 1 33 33 VAL . 19605 1 34 34 ASN . 19605 1 35 35 SER . 19605 1 36 36 SER . 19605 1 37 37 ALA . 19605 1 38 38 LYS . 19605 1 39 39 TYR . 19605 1 40 40 GLY . 19605 1 41 41 GLU . 19605 1 42 42 VAL . 19605 1 43 43 VAL . 19605 1 44 44 GLY . 19605 1 45 45 THR . 19605 1 46 46 SER . 19605 1 47 47 PRO . 19605 1 48 48 SER . 19605 1 49 49 GLY . 19605 1 50 50 GLN . 19605 1 51 51 THR . 19605 1 52 52 ILE . 19605 1 53 53 PRO . 19605 1 54 54 GLY . 19605 1 55 55 SER . 19605 1 56 56 ILE . 19605 1 57 57 VAL . 19605 1 58 58 THR . 19605 1 59 59 ILE . 19605 1 60 60 GLN . 19605 1 61 61 ILE . 19605 1 62 62 SER . 19605 1 63 63 ASN . 19605 1 64 64 GLY . 19605 1 65 65 ILE . 19605 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 19605 1 . SER 2 2 19605 1 . ARG 3 3 19605 1 . VAL 4 4 19605 1 . PRO 5 5 19605 1 . SER 6 6 19605 1 . VAL 7 7 19605 1 . ALA 8 8 19605 1 . GLY 9 9 19605 1 . LEU 10 10 19605 1 . ASP 11 11 19605 1 . VAL 12 12 19605 1 . ASP 13 13 19605 1 . ALA 14 14 19605 1 . ALA 15 15 19605 1 . ARG 16 16 19605 1 . GLN 17 17 19605 1 . ARG 18 18 19605 1 . LEU 19 19 19605 1 . LYS 20 20 19605 1 . ASP 21 21 19605 1 . ALA 22 22 19605 1 . GLY 23 23 19605 1 . PHE 24 24 19605 1 . GLN 25 25 19605 1 . VAL 26 26 19605 1 . ALA 27 27 19605 1 . ASP 28 28 19605 1 . GLN 29 29 19605 1 . THR 30 30 19605 1 . ASN 31 31 19605 1 . SER 32 32 19605 1 . VAL 33 33 19605 1 . ASN 34 34 19605 1 . SER 35 35 19605 1 . SER 36 36 19605 1 . ALA 37 37 19605 1 . LYS 38 38 19605 1 . TYR 39 39 19605 1 . GLY 40 40 19605 1 . GLU 41 41 19605 1 . VAL 42 42 19605 1 . VAL 43 43 19605 1 . GLY 44 44 19605 1 . THR 45 45 19605 1 . SER 46 46 19605 1 . PRO 47 47 19605 1 . SER 48 48 19605 1 . GLY 49 49 19605 1 . GLN 50 50 19605 1 . THR 51 51 19605 1 . ILE 52 52 19605 1 . PRO 53 53 19605 1 . GLY 54 54 19605 1 . SER 55 55 19605 1 . ILE 56 56 19605 1 . VAL 57 57 19605 1 . THR 58 58 19605 1 . ILE 59 59 19605 1 . GLN 60 60 19605 1 . ILE 61 61 19605 1 . SER 62 62 19605 1 . ASN 63 63 19605 1 . GLY 64 64 19605 1 . ILE 65 65 19605 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 19605 _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 $PonA2-PASTA . 1773 organism . 'Mycobacterium tuberculosis' 'high GC Gram+' . . Bacteria . Mycobacterium tuberculosis H37Rv . . . . . . . . . . . . . . . . . . . . 19605 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 19605 _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 $PonA2-PASTA . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pETM-11 . . . . . . 19605 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_PonA2-PASTA_sample _Sample.Sf_category sample _Sample.Sf_framecode PonA2-PASTA_sample _Sample.Entry_ID 19605 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'sodium phosphate 30 mM, pH 6.4, sodium azide 0.02%' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% phosphate buffer /10% 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 PonA2-PASTA 'natural abundance' . . 1 $PonA2-PASTA . . . 1.5 1.6 mM . . . . 19605 1 2 D2O '[U-100% 2H]' . . . . . . 10 . . % . . . . 19605 1 3 'sodium phosphate' 'natural abundance' . . . . . . 30 . . mM . . . . 19605 1 4 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 19605 1 5 'Phosphate buffer' 'natural abudnance' . . . . . . 90 . . % . . . . 19605 1 stop_ save_ save_PonA2-PASTA-15N _Sample.Sf_category sample _Sample.Sf_framecode PonA2-PASTA-15N _Sample.Entry_ID 19605 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'sodium phosphate 30 mM, pH 6.4, sodium azide 0.02%' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% phosphate buffer /10% 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 PonA2-PASTA '[U-100% 15N]' . . 1 $PonA2-PASTA . . . 1.8 1.9 mM . . . . 19605 2 2 D2O '[U-100% 2H]' . . . . . . 10 . . % . . . . 19605 2 3 'sodium phosphate' 'natural abundance' . . . . . . 30 . . mM . . . . 19605 2 4 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 19605 2 5 'Phosphate buffer' 'natural abudnance' . . . . . . 90 . . % . . . . 19605 2 stop_ save_ save_PonA2-PASTA-15N13C _Sample.Sf_category sample _Sample.Sf_framecode PonA2-PASTA-15N13C _Sample.Entry_ID 19605 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'sodium phosphate 30 mM, pH 6.4, sodium azide 0.02%' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% 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 PonA2-PASTA '[U-100% 13C; U-100% 15N]' . . 1 $PonA2-PASTA . . 1.3 . . mM . . . . 19605 3 2 D2O 'natural abundance' . . . . . . 10 . . % . . . . 19605 3 3 'sodium phosphate' 'natural abundance' . . . . . . 30 . . mM . . . . 19605 3 4 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 19605 3 5 H2O 'natural abudnance' . . . . . . 90 . . % . . . . 19605 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 19605 _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 6.4 . pH 19605 1 pressure 1 . atm 19605 1 temperature 298 . K 19605 1 stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 19605 _Software.ID 1 _Software.Name CYANA _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 19605 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure calculation' 19605 1 stop_ save_ save_CARA _Software.Sf_category software _Software.Sf_framecode CARA _Software.Entry_ID 19605 _Software.ID 2 _Software.Name CARA _Software.Version '1.9.0 Beta 3' _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID '(CARA) Rochus Keller and others' . . 19605 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 19605 2 'data analysis' 19605 2 'peak picking' 19605 2 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 19605 _Software.ID 3 _Software.Name SPARKY _Software.Version 3 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 19605 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 19605 3 stop_ save_ save_TALOS _Software.Sf_category software _Software.Sf_framecode TALOS _Software.Entry_ID 19605 _Software.ID 4 _Software.Name TALOS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Cornilescu, Delaglio and Bax' . . 19605 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 19605 4 stop_ save_ save_ProcheckNMR _Software.Sf_category software _Software.Sf_framecode ProcheckNMR _Software.Entry_ID 19605 _Software.ID 5 _Software.Name ProcheckNMR _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Laskowski and MacArthur' . . 19605 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure validation' 19605 5 stop_ save_ save_PSVS _Software.Sf_category software _Software.Sf_framecode PSVS _Software.Entry_ID 19605 _Software.ID 6 _Software.Name PSVS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bhattacharya and Montelione' . . 19605 6 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure validation' 19605 6 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 19605 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _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 19605 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _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 19605 _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 Varian INOVA . 600 . . . 19605 1 2 spectrometer_2 Varian INOVA . 500 . . . 19605 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 19605 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 2 $PonA2-PASTA-15N isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19605 1 2 '3D 1H-15N TOCSY' no . . . . . . . . . . 2 $PonA2-PASTA-15N isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19605 1 3 '3D 1H-15N NOESY' no . . . . . . . . . . 2 $PonA2-PASTA-15N isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19605 1 4 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $PonA2-PASTA_sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19605 1 5 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $PonA2-PASTA_sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19605 1 6 '2D DQF-COSY' no . . . . . . . . . . 1 $PonA2-PASTA_sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19605 1 7 '3D HNCO' no . . . . . . . . . . 3 $PonA2-PASTA-15N13C isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 19605 1 8 '3D HNCACB' no . . . . . . . . . . 3 $PonA2-PASTA-15N13C isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 19605 1 9 '3D HCCH-TOCSY' no . . . . . . . . . . 3 $PonA2-PASTA-15N13C isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 19605 1 10 '3D CBCA(CO)NH' no . . . . . . . . . . 3 $PonA2-PASTA-15N13C isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 19605 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 19605 _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 . indirect 0.250000000 . . . . . . . . . 19605 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1.000000000 . . . . . . . . . 19605 1 N 15 DSS 'methyl protons' . . . . ppm 0 . indirect 0.100000000 . . . . . . . . . 19605 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 19605 _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 1H-15N HSQC' . . . 19605 1 2 '3D 1H-15N TOCSY' . . . 19605 1 3 '3D 1H-15N NOESY' . . . 19605 1 4 '2D 1H-1H TOCSY' . . . 19605 1 5 '2D 1H-1H NOESY' . . . 19605 1 6 '2D DQF-COSY' . . . 19605 1 7 '3D HNCO' . . . 19605 1 8 '3D HNCACB' . . . 19605 1 9 '3D HCCH-TOCSY' . . . 19605 1 10 '3D CBCA(CO)NH' . . . 19605 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 GLY C C 13 177.140 0.300 . 1 . . . A 1 GLY C . 19605 1 2 . 1 1 1 1 GLY CA C 13 45.309 0.300 . 1 . . . A 1 GLY CA . 19605 1 3 . 1 1 2 2 SER H H 1 8.343 0.020 . 1 . . . A 2 SER H . 19605 1 4 . 1 1 2 2 SER HA H 1 4.512 0.020 . 1 . . . A 2 SER HA . 19605 1 5 . 1 1 2 2 SER HB2 H 1 3.747 0.020 . 1 . . . A 2 SER HB2 . 19605 1 6 . 1 1 2 2 SER HB3 H 1 3.747 0.020 . 1 . . . A 2 SER HB3 . 19605 1 7 . 1 1 2 2 SER C C 13 173.604 0.300 . 1 . . . A 2 SER C . 19605 1 8 . 1 1 2 2 SER CA C 13 57.780 0.300 . 1 . . . A 2 SER CA . 19605 1 9 . 1 1 2 2 SER CB C 13 64.797 0.300 . 1 . . . A 2 SER CB . 19605 1 10 . 1 1 2 2 SER N N 15 116.880 0.300 . 1 . . . A 2 SER N . 19605 1 11 . 1 1 3 3 ARG H H 1 8.135 0.020 . 1 . . . A 3 ARG H . 19605 1 12 . 1 1 3 3 ARG HA H 1 4.388 0.020 . 1 . . . A 3 ARG HA . 19605 1 13 . 1 1 3 3 ARG HB2 H 1 1.566 0.020 . 1 . . . A 3 ARG HB2 . 19605 1 14 . 1 1 3 3 ARG HB3 H 1 1.566 0.020 . 1 . . . A 3 ARG HB3 . 19605 1 15 . 1 1 3 3 ARG HG2 H 1 1.309 0.020 . 2 . . . A 3 ARG HG2 . 19605 1 16 . 1 1 3 3 ARG HG3 H 1 1.240 0.020 . 2 . . . A 3 ARG HG3 . 19605 1 17 . 1 1 3 3 ARG HD2 H 1 3.007 0.020 . 1 . . . A 3 ARG HD2 . 19605 1 18 . 1 1 3 3 ARG HD3 H 1 3.007 0.020 . 1 . . . A 3 ARG HD3 . 19605 1 19 . 1 1 3 3 ARG C C 13 176.056 0.300 . 1 . . . A 3 ARG C . 19605 1 20 . 1 1 3 3 ARG CA C 13 55.092 0.300 . 1 . . . A 3 ARG CA . 19605 1 21 . 1 1 3 3 ARG CB C 13 30.458 0.300 . 1 . . . A 3 ARG CB . 19605 1 22 . 1 1 3 3 ARG CG C 13 26.738 0.300 . 1 . . . A 3 ARG CG . 19605 1 23 . 1 1 3 3 ARG CD C 13 42.609 0.300 . 1 . . . A 3 ARG CD . 19605 1 24 . 1 1 3 3 ARG N N 15 125.018 0.300 . 1 . . . A 3 ARG N . 19605 1 25 . 1 1 4 4 VAL H H 1 8.329 0.020 . 1 . . . A 4 VAL H . 19605 1 26 . 1 1 4 4 VAL HA H 1 3.629 0.020 . 1 . . . A 4 VAL HA . 19605 1 27 . 1 1 4 4 VAL HB H 1 1.489 0.020 . 1 . . . A 4 VAL HB . 19605 1 28 . 1 1 4 4 VAL HG11 H 1 0.437 0.020 . 2 . . . A 4 VAL HG11 . 19605 1 29 . 1 1 4 4 VAL HG12 H 1 0.437 0.020 . 2 . . . A 4 VAL HG12 . 19605 1 30 . 1 1 4 4 VAL HG13 H 1 0.437 0.020 . 2 . . . A 4 VAL HG13 . 19605 1 31 . 1 1 4 4 VAL HG21 H 1 0.022 0.020 . 2 . . . A 4 VAL HG21 . 19605 1 32 . 1 1 4 4 VAL HG22 H 1 0.022 0.020 . 2 . . . A 4 VAL HG22 . 19605 1 33 . 1 1 4 4 VAL HG23 H 1 0.022 0.020 . 2 . . . A 4 VAL HG23 . 19605 1 34 . 1 1 4 4 VAL CA C 13 60.217 0.300 . 1 . . . A 4 VAL CA . 19605 1 35 . 1 1 4 4 VAL CB C 13 31.698 0.300 . 1 . . . A 4 VAL CB . 19605 1 36 . 1 1 4 4 VAL CG1 C 13 20.538 0.300 . 1 . . . A 4 VAL CG1 . 19605 1 37 . 1 1 4 4 VAL CG2 C 13 20.456 0.300 . 1 . . . A 4 VAL CG2 . 19605 1 38 . 1 1 4 4 VAL N N 15 130.625 0.300 . 1 . . . A 4 VAL N . 19605 1 39 . 1 1 5 5 PRO HA H 1 4.167 0.020 . 1 . . . A 5 PRO HA . 19605 1 40 . 1 1 5 5 PRO HB2 H 1 1.468 0.020 . 2 . . . A 5 PRO HB2 . 19605 1 41 . 1 1 5 5 PRO HB3 H 1 2.132 0.020 . 2 . . . A 5 PRO HB3 . 19605 1 42 . 1 1 5 5 PRO HG2 H 1 1.817 0.020 . 2 . . . A 5 PRO HG2 . 19605 1 43 . 1 1 5 5 PRO HG3 H 1 1.623 0.020 . 2 . . . A 5 PRO HG3 . 19605 1 44 . 1 1 5 5 PRO HD2 H 1 3.851 0.020 . 2 . . . A 5 PRO HD2 . 19605 1 45 . 1 1 5 5 PRO HD3 H 1 3.378 0.020 . 2 . . . A 5 PRO HD3 . 19605 1 46 . 1 1 5 5 PRO C C 13 175.420 0.300 . 1 . . . A 5 PRO C . 19605 1 47 . 1 1 5 5 PRO CA C 13 62.283 0.300 . 1 . . . A 5 PRO CA . 19605 1 48 . 1 1 5 5 PRO CB C 13 31.698 0.300 . 1 . . . A 5 PRO CB . 19605 1 49 . 1 1 5 5 PRO CG C 13 26.738 0.300 . 1 . . . A 5 PRO CG . 19605 1 50 . 1 1 5 5 PRO CD C 13 50.049 0.300 . 1 . . . A 5 PRO CD . 19605 1 51 . 1 1 6 6 SER H H 1 8.303 0.020 . 1 . . . A 6 SER H . 19605 1 52 . 1 1 6 6 SER HA H 1 4.240 0.020 . 1 . . . A 6 SER HA . 19605 1 53 . 1 1 6 6 SER HB2 H 1 3.734 0.020 . 1 . . . A 6 SER HB2 . 19605 1 54 . 1 1 6 6 SER HB3 H 1 3.734 0.020 . 1 . . . A 6 SER HB3 . 19605 1 55 . 1 1 6 6 SER C C 13 176.008 0.300 . 1 . . . A 6 SER C . 19605 1 56 . 1 1 6 6 SER CA C 13 58.251 0.300 . 1 . . . A 6 SER CA . 19605 1 57 . 1 1 6 6 SER CB C 13 62.779 0.300 . 1 . . . A 6 SER CB . 19605 1 58 . 1 1 6 6 SER N N 15 117.470 0.300 . 1 . . . A 6 SER N . 19605 1 59 . 1 1 7 7 VAL H H 1 8.733 0.020 . 1 . . . A 7 VAL H . 19605 1 60 . 1 1 7 7 VAL HA H 1 4.277 0.020 . 1 . . . A 7 VAL HA . 19605 1 61 . 1 1 7 7 VAL HB H 1 2.255 0.020 . 1 . . . A 7 VAL HB . 19605 1 62 . 1 1 7 7 VAL HG11 H 1 0.554 0.020 . 2 . . . A 7 VAL HG11 . 19605 1 63 . 1 1 7 7 VAL HG12 H 1 0.554 0.020 . 2 . . . A 7 VAL HG12 . 19605 1 64 . 1 1 7 7 VAL HG13 H 1 0.554 0.020 . 2 . . . A 7 VAL HG13 . 19605 1 65 . 1 1 7 7 VAL HG21 H 1 0.379 0.020 . 2 . . . A 7 VAL HG21 . 19605 1 66 . 1 1 7 7 VAL HG22 H 1 0.379 0.020 . 2 . . . A 7 VAL HG22 . 19605 1 67 . 1 1 7 7 VAL HG23 H 1 0.379 0.020 . 2 . . . A 7 VAL HG23 . 19605 1 68 . 1 1 7 7 VAL C C 13 173.746 0.300 . 1 . . . A 7 VAL C . 19605 1 69 . 1 1 7 7 VAL CA C 13 59.059 0.300 . 1 . . . A 7 VAL CA . 19605 1 70 . 1 1 7 7 VAL CB C 13 32.029 0.300 . 1 . . . A 7 VAL CB . 19605 1 71 . 1 1 7 7 VAL CG1 C 13 20.456 0.300 . 1 . . . A 7 VAL CG1 . 19605 1 72 . 1 1 7 7 VAL CG2 C 13 19.216 0.300 . 1 . . . A 7 VAL CG2 . 19605 1 73 . 1 1 7 7 VAL N N 15 120.063 0.300 . 1 . . . A 7 VAL N . 19605 1 74 . 1 1 8 8 ALA H H 1 6.818 0.020 . 1 . . . A 8 ALA H . 19605 1 75 . 1 1 8 8 ALA HA H 1 3.591 0.020 . 1 . . . A 8 ALA HA . 19605 1 76 . 1 1 8 8 ALA HB1 H 1 1.151 0.020 . 1 . . . A 8 ALA HB1 . 19605 1 77 . 1 1 8 8 ALA HB2 H 1 1.151 0.020 . 1 . . . A 8 ALA HB2 . 19605 1 78 . 1 1 8 8 ALA HB3 H 1 1.151 0.020 . 1 . . . A 8 ALA HB3 . 19605 1 79 . 1 1 8 8 ALA C C 13 178.648 0.300 . 1 . . . A 8 ALA C . 19605 1 80 . 1 1 8 8 ALA CA C 13 53.025 0.300 . 1 . . . A 8 ALA CA . 19605 1 81 . 1 1 8 8 ALA CB C 13 17.314 0.300 . 1 . . . A 8 ALA CB . 19605 1 82 . 1 1 8 8 ALA N N 15 124.872 0.300 . 1 . . . A 8 ALA N . 19605 1 83 . 1 1 9 9 GLY H H 1 8.488 0.020 . 1 . . . A 9 GLY H . 19605 1 84 . 1 1 9 9 GLY HA2 H 1 4.071 0.020 . 2 . . . A 9 GLY HA2 . 19605 1 85 . 1 1 9 9 GLY HA3 H 1 3.578 0.020 . 2 . . . A 9 GLY HA3 . 19605 1 86 . 1 1 9 9 GLY C C 13 174.194 0.300 . 1 . . . A 9 GLY C . 19605 1 87 . 1 1 9 9 GLY CA C 13 44.924 0.300 . 1 . . . A 9 GLY CA . 19605 1 88 . 1 1 9 9 GLY N N 15 112.849 0.300 . 1 . . . A 9 GLY N . 19605 1 89 . 1 1 10 10 LEU H H 1 7.247 0.020 . 1 . . . A 10 LEU H . 19605 1 90 . 1 1 10 10 LEU HA H 1 4.357 0.020 . 1 . . . A 10 LEU HA . 19605 1 91 . 1 1 10 10 LEU HB2 H 1 1.644 0.020 . 1 . . . A 10 LEU HB2 . 19605 1 92 . 1 1 10 10 LEU HB3 H 1 1.644 0.020 . 1 . . . A 10 LEU HB3 . 19605 1 93 . 1 1 10 10 LEU HG H 1 1.320 0.020 . 1 . . . A 10 LEU HG . 19605 1 94 . 1 1 10 10 LEU HD11 H 1 0.599 0.020 . 2 . . . A 10 LEU HD11 . 19605 1 95 . 1 1 10 10 LEU HD12 H 1 0.599 0.020 . 2 . . . A 10 LEU HD12 . 19605 1 96 . 1 1 10 10 LEU HD13 H 1 0.599 0.020 . 2 . . . A 10 LEU HD13 . 19605 1 97 . 1 1 10 10 LEU HD21 H 1 0.538 0.020 . 2 . . . A 10 LEU HD21 . 19605 1 98 . 1 1 10 10 LEU HD22 H 1 0.538 0.020 . 2 . . . A 10 LEU HD22 . 19605 1 99 . 1 1 10 10 LEU HD23 H 1 0.538 0.020 . 2 . . . A 10 LEU HD23 . 19605 1 100 . 1 1 10 10 LEU C C 13 176.409 0.300 . 1 . . . A 10 LEU C . 19605 1 101 . 1 1 10 10 LEU CA C 13 53.604 0.300 . 1 . . . A 10 LEU CA . 19605 1 102 . 1 1 10 10 LEU CB C 13 42.775 0.300 . 1 . . . A 10 LEU CB . 19605 1 103 . 1 1 10 10 LEU CG C 13 26.407 0.300 . 1 . . . A 10 LEU CG . 19605 1 104 . 1 1 10 10 LEU CD1 C 13 24.093 0.300 . 1 . . . A 10 LEU CD1 . 19605 1 105 . 1 1 10 10 LEU CD2 C 13 21.200 0.300 . 1 . . . A 10 LEU CD2 . 19605 1 106 . 1 1 10 10 LEU N N 15 122.262 0.300 . 1 . . . A 10 LEU N . 19605 1 107 . 1 1 11 11 ASP H H 1 7.615 0.020 . 1 . . . A 11 ASP H . 19605 1 108 . 1 1 11 11 ASP HA H 1 4.743 0.020 . 1 . . . A 11 ASP HA . 19605 1 109 . 1 1 11 11 ASP HB2 H 1 2.812 0.020 . 2 . . . A 11 ASP HB2 . 19605 1 110 . 1 1 11 11 ASP HB3 H 1 2.551 0.020 . 2 . . . A 11 ASP HB3 . 19605 1 111 . 1 1 11 11 ASP C C 13 176.857 0.300 . 1 . . . A 11 ASP C . 19605 1 112 . 1 1 11 11 ASP CA C 13 52.446 0.300 . 1 . . . A 11 ASP CA . 19605 1 113 . 1 1 11 11 ASP CB C 13 41.369 0.300 . 1 . . . A 11 ASP CB . 19605 1 114 . 1 1 11 11 ASP N N 15 118.831 0.300 . 1 . . . A 11 ASP N . 19605 1 115 . 1 1 12 12 VAL H H 1 8.422 0.020 . 1 . . . A 12 VAL H . 19605 1 116 . 1 1 12 12 VAL HA H 1 3.233 0.020 . 1 . . . A 12 VAL HA . 19605 1 117 . 1 1 12 12 VAL HB H 1 1.826 0.020 . 1 . . . A 12 VAL HB . 19605 1 118 . 1 1 12 12 VAL HG11 H 1 0.808 0.020 . 2 . . . A 12 VAL HG11 . 19605 1 119 . 1 1 12 12 VAL HG12 H 1 0.808 0.020 . 2 . . . A 12 VAL HG12 . 19605 1 120 . 1 1 12 12 VAL HG13 H 1 0.808 0.020 . 2 . . . A 12 VAL HG13 . 19605 1 121 . 1 1 12 12 VAL HG21 H 1 0.705 0.020 . 2 . . . A 12 VAL HG21 . 19605 1 122 . 1 1 12 12 VAL HG22 H 1 0.705 0.020 . 2 . . . A 12 VAL HG22 . 19605 1 123 . 1 1 12 12 VAL HG23 H 1 0.705 0.020 . 2 . . . A 12 VAL HG23 . 19605 1 124 . 1 1 12 12 VAL C C 13 177.022 0.300 . 1 . . . A 12 VAL C . 19605 1 125 . 1 1 12 12 VAL CA C 13 67.280 0.300 . 1 . . . A 12 VAL CA . 19605 1 126 . 1 1 12 12 VAL CB C 13 31.119 0.300 . 1 . . . A 12 VAL CB . 19605 1 127 . 1 1 12 12 VAL CG1 C 13 22.936 0.300 . 1 . . . A 12 VAL CG1 . 19605 1 128 . 1 1 12 12 VAL CG2 C 13 20.290 0.300 . 1 . . . A 12 VAL CG2 . 19605 1 129 . 1 1 12 12 VAL N N 15 122.055 0.300 . 1 . . . A 12 VAL N . 19605 1 130 . 1 1 13 13 ASP H H 1 8.085 0.020 . 1 . . . A 13 ASP H . 19605 1 131 . 1 1 13 13 ASP HA H 1 4.201 0.020 . 1 . . . A 13 ASP HA . 19605 1 132 . 1 1 13 13 ASP HB2 H 1 2.512 0.020 . 1 . . . A 13 ASP HB2 . 19605 1 133 . 1 1 13 13 ASP HB3 H 1 2.512 0.020 . 1 . . . A 13 ASP HB3 . 19605 1 134 . 1 1 13 13 ASP C C 13 179.002 0.300 . 1 . . . A 13 ASP C . 19605 1 135 . 1 1 13 13 ASP CA C 13 57.970 0.300 . 1 . . . A 13 ASP CA . 19605 1 136 . 1 1 13 13 ASP CB C 13 39.634 0.300 . 1 . . . A 13 ASP CB . 19605 1 137 . 1 1 13 13 ASP N N 15 121.428 0.300 . 1 . . . A 13 ASP N . 19605 1 138 . 1 1 14 14 ALA H H 1 8.043 0.020 . 1 . . . A 14 ALA H . 19605 1 139 . 1 1 14 14 ALA HA H 1 4.058 0.020 . 1 . . . A 14 ALA HA . 19605 1 140 . 1 1 14 14 ALA HB1 H 1 1.388 0.020 . 1 . . . A 14 ALA HB1 . 19605 1 141 . 1 1 14 14 ALA HB2 H 1 1.388 0.020 . 1 . . . A 14 ALA HB2 . 19605 1 142 . 1 1 14 14 ALA HB3 H 1 1.388 0.020 . 1 . . . A 14 ALA HB3 . 19605 1 143 . 1 1 14 14 ALA C C 13 180.675 0.300 . 1 . . . A 14 ALA C . 19605 1 144 . 1 1 14 14 ALA CA C 13 54.265 0.300 . 1 . . . A 14 ALA CA . 19605 1 145 . 1 1 14 14 ALA CB C 13 18.472 0.300 . 1 . . . A 14 ALA CB . 19605 1 146 . 1 1 14 14 ALA N N 15 126.571 0.300 . 1 . . . A 14 ALA N . 19605 1 147 . 1 1 15 15 ALA H H 1 8.580 0.020 . 1 . . . A 15 ALA H . 19605 1 148 . 1 1 15 15 ALA HA H 1 3.747 0.020 . 1 . . . A 15 ALA HA . 19605 1 149 . 1 1 15 15 ALA HB1 H 1 1.268 0.020 . 1 . . . A 15 ALA HB1 . 19605 1 150 . 1 1 15 15 ALA HB2 H 1 1.268 0.020 . 1 . . . A 15 ALA HB2 . 19605 1 151 . 1 1 15 15 ALA HB3 H 1 1.268 0.020 . 1 . . . A 15 ALA HB3 . 19605 1 152 . 1 1 15 15 ALA C C 13 178.507 0.300 . 1 . . . A 15 ALA C . 19605 1 153 . 1 1 15 15 ALA CA C 13 54.790 0.300 . 1 . . . A 15 ALA CA . 19605 1 154 . 1 1 15 15 ALA CB C 13 17.976 0.300 . 1 . . . A 15 ALA CB . 19605 1 155 . 1 1 15 15 ALA N N 15 124.633 0.300 . 1 . . . A 15 ALA N . 19605 1 156 . 1 1 16 16 ARG H H 1 8.538 0.020 . 1 . . . A 16 ARG H . 19605 1 157 . 1 1 16 16 ARG HA H 1 3.627 0.020 . 1 . . . A 16 ARG HA . 19605 1 158 . 1 1 16 16 ARG HB2 H 1 1.796 0.020 . 2 . . . A 16 ARG HB2 . 19605 1 159 . 1 1 16 16 ARG HB3 H 1 1.705 0.020 . 2 . . . A 16 ARG HB3 . 19605 1 160 . 1 1 16 16 ARG HG2 H 1 1.597 0.020 . 2 . . . A 16 ARG HG2 . 19605 1 161 . 1 1 16 16 ARG HG3 H 1 1.375 0.020 . 2 . . . A 16 ARG HG3 . 19605 1 162 . 1 1 16 16 ARG HD2 H 1 3.107 0.020 . 2 . . . A 16 ARG HD2 . 19605 1 163 . 1 1 16 16 ARG HD3 H 1 3.062 0.020 . 2 . . . A 16 ARG HD3 . 19605 1 164 . 1 1 16 16 ARG C C 13 177.918 0.300 . 1 . . . A 16 ARG C . 19605 1 165 . 1 1 16 16 ARG CA C 13 60.134 0.300 . 1 . . . A 16 ARG CA . 19605 1 166 . 1 1 16 16 ARG CB C 13 29.714 0.300 . 1 . . . A 16 ARG CB . 19605 1 167 . 1 1 16 16 ARG CG C 13 27.730 0.300 . 1 . . . A 16 ARG CG . 19605 1 168 . 1 1 16 16 ARG CD C 13 42.692 0.300 . 1 . . . A 16 ARG CD . 19605 1 169 . 1 1 16 16 ARG N N 15 119.849 0.300 . 1 . . . A 16 ARG N . 19605 1 170 . 1 1 17 17 GLN H H 1 7.522 0.020 . 1 . . . A 17 GLN H . 19605 1 171 . 1 1 17 17 GLN HA H 1 3.698 0.020 . 1 . . . A 17 GLN HA . 19605 1 172 . 1 1 17 17 GLN HB2 H 1 1.995 0.020 . 1 . . . A 17 GLN HB2 . 19605 1 173 . 1 1 17 17 GLN HB3 H 1 1.995 0.020 . 1 . . . A 17 GLN HB3 . 19605 1 174 . 1 1 17 17 GLN HG2 H 1 2.228 0.020 . 1 . . . A 17 GLN HG2 . 19605 1 175 . 1 1 17 17 GLN HG3 H 1 2.228 0.020 . 1 . . . A 17 GLN HG3 . 19605 1 176 . 1 1 17 17 GLN C C 13 177.352 0.300 . 1 . . . A 17 GLN C . 19605 1 177 . 1 1 17 17 GLN CA C 13 58.233 0.300 . 1 . . . A 17 GLN CA . 19605 1 178 . 1 1 17 17 GLN CB C 13 27.813 0.300 . 1 . . . A 17 GLN CB . 19605 1 179 . 1 1 17 17 GLN CG C 13 33.020 0.300 . 1 . . . A 17 GLN CG . 19605 1 180 . 1 1 17 17 GLN N N 15 119.457 0.300 . 1 . . . A 17 GLN N . 19605 1 181 . 1 1 18 18 ARG H H 1 7.977 0.020 . 1 . . . A 18 ARG H . 19605 1 182 . 1 1 18 18 ARG HA H 1 3.941 0.020 . 1 . . . A 18 ARG HA . 19605 1 183 . 1 1 18 18 ARG HB2 H 1 1.810 0.020 . 2 . . . A 18 ARG HB2 . 19605 1 184 . 1 1 18 18 ARG HB3 H 1 1.540 0.020 . 2 . . . A 18 ARG HB3 . 19605 1 185 . 1 1 18 18 ARG HG2 H 1 1.510 0.020 . 1 . . . A 18 ARG HG2 . 19605 1 186 . 1 1 18 18 ARG HG3 H 1 1.510 0.020 . 1 . . . A 18 ARG HG3 . 19605 1 187 . 1 1 18 18 ARG HD2 H 1 3.117 0.020 . 2 . . . A 18 ARG HD2 . 19605 1 188 . 1 1 18 18 ARG HD3 H 1 2.961 0.020 . 2 . . . A 18 ARG HD3 . 19605 1 189 . 1 1 18 18 ARG C C 13 179.662 0.300 . 1 . . . A 18 ARG C . 19605 1 190 . 1 1 18 18 ARG CA C 13 58.344 0.300 . 1 . . . A 18 ARG CA . 19605 1 191 . 1 1 18 18 ARG CB C 13 29.466 0.300 . 1 . . . A 18 ARG CB . 19605 1 192 . 1 1 18 18 ARG CG C 13 26.159 0.300 . 1 . . . A 18 ARG CG . 19605 1 193 . 1 1 18 18 ARG CD C 13 42.361 0.300 . 1 . . . A 18 ARG CD . 19605 1 194 . 1 1 18 18 ARG N N 15 120.878 0.300 . 1 . . . A 18 ARG N . 19605 1 195 . 1 1 19 19 LEU H H 1 7.829 0.020 . 1 . . . A 19 LEU H . 19605 1 196 . 1 1 19 19 LEU HA H 1 3.786 0.020 . 1 . . . A 19 LEU HA . 19605 1 197 . 1 1 19 19 LEU HB2 H 1 1.891 0.020 . 1 . . . A 19 LEU HB2 . 19605 1 198 . 1 1 19 19 LEU HB3 H 1 1.891 0.020 . 1 . . . A 19 LEU HB3 . 19605 1 199 . 1 1 19 19 LEU HG H 1 0.880 0.020 . 1 . . . A 19 LEU HG . 19605 1 200 . 1 1 19 19 LEU HD11 H 1 0.760 0.020 . 2 . . . A 19 LEU HD11 . 19605 1 201 . 1 1 19 19 LEU HD12 H 1 0.760 0.020 . 2 . . . A 19 LEU HD12 . 19605 1 202 . 1 1 19 19 LEU HD13 H 1 0.760 0.020 . 2 . . . A 19 LEU HD13 . 19605 1 203 . 1 1 19 19 LEU HD21 H 1 0.495 0.020 . 2 . . . A 19 LEU HD21 . 19605 1 204 . 1 1 19 19 LEU HD22 H 1 0.495 0.020 . 2 . . . A 19 LEU HD22 . 19605 1 205 . 1 1 19 19 LEU HD23 H 1 0.495 0.020 . 2 . . . A 19 LEU HD23 . 19605 1 206 . 1 1 19 19 LEU C C 13 178.578 0.300 . 1 . . . A 19 LEU C . 19605 1 207 . 1 1 19 19 LEU CA C 13 57.985 0.300 . 1 . . . A 19 LEU CA . 19605 1 208 . 1 1 19 19 LEU CB C 13 41.865 0.300 . 1 . . . A 19 LEU CB . 19605 1 209 . 1 1 19 19 LEU CD1 C 13 25.333 0.300 . 1 . . . A 19 LEU CD1 . 19605 1 210 . 1 1 19 19 LEU CD2 C 13 23.432 0.300 . 1 . . . A 19 LEU CD2 . 19605 1 211 . 1 1 19 19 LEU N N 15 120.628 0.300 . 1 . . . A 19 LEU N . 19605 1 212 . 1 1 20 20 LYS H H 1 8.064 0.020 . 1 . . . A 20 LYS H . 19605 1 213 . 1 1 20 20 LYS HA H 1 4.357 0.020 . 1 . . . A 20 LYS HA . 19605 1 214 . 1 1 20 20 LYS HB2 H 1 1.696 0.020 . 1 . . . A 20 LYS HB2 . 19605 1 215 . 1 1 20 20 LYS HB3 H 1 1.696 0.020 . 1 . . . A 20 LYS HB3 . 19605 1 216 . 1 1 20 20 LYS HG2 H 1 1.333 0.020 . 1 . . . A 20 LYS HG2 . 19605 1 217 . 1 1 20 20 LYS HG3 H 1 1.333 0.020 . 1 . . . A 20 LYS HG3 . 19605 1 218 . 1 1 20 20 LYS HD2 H 1 1.511 0.020 . 1 . . . A 20 LYS HD2 . 19605 1 219 . 1 1 20 20 LYS HD3 H 1 1.511 0.020 . 1 . . . A 20 LYS HD3 . 19605 1 220 . 1 1 20 20 LYS HE2 H 1 2.820 0.020 . 2 . . . A 20 LYS HE2 . 19605 1 221 . 1 1 20 20 LYS HE3 H 1 2.728 0.020 . 2 . . . A 20 LYS HE3 . 19605 1 222 . 1 1 20 20 LYS C C 13 181.925 0.300 . 1 . . . A 20 LYS C . 19605 1 223 . 1 1 20 20 LYS CA C 13 59.467 0.300 . 1 . . . A 20 LYS CA . 19605 1 224 . 1 1 20 20 LYS CB C 13 31.946 0.300 . 1 . . . A 20 LYS CB . 19605 1 225 . 1 1 20 20 LYS CG C 13 24.754 0.300 . 1 . . . A 20 LYS CG . 19605 1 226 . 1 1 20 20 LYS CD C 13 28.887 0.300 . 1 . . . A 20 LYS CD . 19605 1 227 . 1 1 20 20 LYS CE C 13 41.535 0.300 . 1 . . . A 20 LYS CE . 19605 1 228 . 1 1 20 20 LYS N N 15 123.180 0.300 . 1 . . . A 20 LYS N . 19605 1 229 . 1 1 21 21 ASP H H 1 8.756 0.020 . 1 . . . A 21 ASP H . 19605 1 230 . 1 1 21 21 ASP HA H 1 4.266 0.020 . 1 . . . A 21 ASP HA . 19605 1 231 . 1 1 21 21 ASP HB2 H 1 2.683 0.020 . 2 . . . A 21 ASP HB2 . 19605 1 232 . 1 1 21 21 ASP HB3 H 1 2.545 0.020 . 2 . . . A 21 ASP HB3 . 19605 1 233 . 1 1 21 21 ASP C C 13 177.281 0.300 . 1 . . . A 21 ASP C . 19605 1 234 . 1 1 21 21 ASP CA C 13 56.941 0.300 . 1 . . . A 21 ASP CA . 19605 1 235 . 1 1 21 21 ASP CB C 13 40.294 0.300 . 1 . . . A 21 ASP CB . 19605 1 236 . 1 1 21 21 ASP N N 15 124.388 0.300 . 1 . . . A 21 ASP N . 19605 1 237 . 1 1 22 22 ALA H H 1 7.142 0.020 . 1 . . . A 22 ALA H . 19605 1 238 . 1 1 22 22 ALA HA H 1 4.370 0.020 . 1 . . . A 22 ALA HA . 19605 1 239 . 1 1 22 22 ALA HB1 H 1 1.618 0.020 . 1 . . . A 22 ALA HB1 . 19605 1 240 . 1 1 22 22 ALA HB2 H 1 1.618 0.020 . 1 . . . A 22 ALA HB2 . 19605 1 241 . 1 1 22 22 ALA HB3 H 1 1.618 0.020 . 1 . . . A 22 ALA HB3 . 19605 1 242 . 1 1 22 22 ALA C C 13 176.480 0.300 . 1 . . . A 22 ALA C . 19605 1 243 . 1 1 22 22 ALA CA C 13 51.289 0.300 . 1 . . . A 22 ALA CA . 19605 1 244 . 1 1 22 22 ALA CB C 13 18.802 0.300 . 1 . . . A 22 ALA CB . 19605 1 245 . 1 1 22 22 ALA N N 15 121.900 0.300 . 1 . . . A 22 ALA N . 19605 1 246 . 1 1 23 23 GLY H H 1 7.823 0.020 . 1 . . . A 23 GLY H . 19605 1 247 . 1 1 23 23 GLY HA2 H 1 3.838 0.020 . 2 . . . A 23 GLY HA2 . 19605 1 248 . 1 1 23 23 GLY HA3 H 1 3.487 0.020 . 2 . . . A 23 GLY HA3 . 19605 1 249 . 1 1 23 23 GLY C C 13 174.288 0.300 . 1 . . . A 23 GLY C . 19605 1 250 . 1 1 23 23 GLY CA C 13 44.676 0.300 . 1 . . . A 23 GLY CA . 19605 1 251 . 1 1 23 23 GLY N N 15 108.215 0.300 . 1 . . . A 23 GLY N . 19605 1 252 . 1 1 24 24 PHE H H 1 7.576 0.020 . 1 . . . A 24 PHE H . 19605 1 253 . 1 1 24 24 PHE HA H 1 4.214 0.020 . 1 . . . A 24 PHE HA . 19605 1 254 . 1 1 24 24 PHE HB2 H 1 3.221 0.020 . 2 . . . A 24 PHE HB2 . 19605 1 255 . 1 1 24 24 PHE HB3 H 1 2.241 0.020 . 2 . . . A 24 PHE HB3 . 19605 1 256 . 1 1 24 24 PHE HD1 H 1 7.210 0.020 . 1 . . . A 24 PHE HD1 . 19605 1 257 . 1 1 24 24 PHE HD2 H 1 7.210 0.020 . 1 . . . A 24 PHE HD2 . 19605 1 258 . 1 1 24 24 PHE HE1 H 1 7.070 0.020 . 1 . . . A 24 PHE HE1 . 19605 1 259 . 1 1 24 24 PHE HE2 H 1 7.070 0.020 . 1 . . . A 24 PHE HE2 . 19605 1 260 . 1 1 24 24 PHE HZ H 1 6.660 0.020 . 1 . . . A 24 PHE HZ . 19605 1 261 . 1 1 24 24 PHE C C 13 175.608 0.300 . 1 . . . A 24 PHE C . 19605 1 262 . 1 1 24 24 PHE CA C 13 58.729 0.300 . 1 . . . A 24 PHE CA . 19605 1 263 . 1 1 24 24 PHE CB C 13 38.972 0.300 . 1 . . . A 24 PHE CB . 19605 1 264 . 1 1 24 24 PHE N N 15 120.200 0.300 . 1 . . . A 24 PHE N . 19605 1 265 . 1 1 25 25 GLN H H 1 7.813 0.020 . 1 . . . A 25 GLN H . 19605 1 266 . 1 1 25 25 GLN HA H 1 4.336 0.020 . 1 . . . A 25 GLN HA . 19605 1 267 . 1 1 25 25 GLN HB2 H 1 1.852 0.020 . 2 . . . A 25 GLN HB2 . 19605 1 268 . 1 1 25 25 GLN HB3 H 1 1.553 0.020 . 2 . . . A 25 GLN HB3 . 19605 1 269 . 1 1 25 25 GLN HG2 H 1 2.280 0.020 . 2 . . . A 25 GLN HG2 . 19605 1 270 . 1 1 25 25 GLN HG3 H 1 2.021 0.020 . 2 . . . A 25 GLN HG3 . 19605 1 271 . 1 1 25 25 GLN C C 13 175.019 0.300 . 1 . . . A 25 GLN C . 19605 1 272 . 1 1 25 25 GLN CA C 13 54.510 0.300 . 1 . . . A 25 GLN CA . 19605 1 273 . 1 1 25 25 GLN CB C 13 31.222 0.300 . 1 . . . A 25 GLN CB . 19605 1 274 . 1 1 25 25 GLN CG C 13 33.516 0.300 . 1 . . . A 25 GLN CG . 19605 1 275 . 1 1 25 25 GLN N N 15 121.644 0.300 . 1 . . . A 25 GLN N . 19605 1 276 . 1 1 26 26 VAL H H 1 8.580 0.020 . 1 . . . A 26 VAL H . 19605 1 277 . 1 1 26 26 VAL HA H 1 4.824 0.020 . 1 . . . A 26 VAL HA . 19605 1 278 . 1 1 26 26 VAL HB H 1 1.683 0.020 . 1 . . . A 26 VAL HB . 19605 1 279 . 1 1 26 26 VAL HG11 H 1 0.922 0.020 . 2 . . . A 26 VAL HG11 . 19605 1 280 . 1 1 26 26 VAL HG12 H 1 0.922 0.020 . 2 . . . A 26 VAL HG12 . 19605 1 281 . 1 1 26 26 VAL HG13 H 1 0.922 0.020 . 2 . . . A 26 VAL HG13 . 19605 1 282 . 1 1 26 26 VAL HG21 H 1 0.783 0.020 . 2 . . . A 26 VAL HG21 . 19605 1 283 . 1 1 26 26 VAL HG22 H 1 0.783 0.020 . 2 . . . A 26 VAL HG22 . 19605 1 284 . 1 1 26 26 VAL HG23 H 1 0.783 0.020 . 2 . . . A 26 VAL HG23 . 19605 1 285 . 1 1 26 26 VAL C C 13 176.574 0.300 . 1 . . . A 26 VAL C . 19605 1 286 . 1 1 26 26 VAL CA C 13 60.217 0.300 . 1 . . . A 26 VAL CA . 19605 1 287 . 1 1 26 26 VAL CB C 13 33.186 0.300 . 1 . . . A 26 VAL CB . 19605 1 288 . 1 1 26 26 VAL CG1 C 13 22.853 0.300 . 1 . . . A 26 VAL CG1 . 19605 1 289 . 1 1 26 26 VAL CG2 C 13 21.282 0.300 . 1 . . . A 26 VAL CG2 . 19605 1 290 . 1 1 26 26 VAL N N 15 124.721 0.300 . 1 . . . A 26 VAL N . 19605 1 291 . 1 1 27 27 ALA H H 1 8.379 0.020 . 1 . . . A 27 ALA H . 19605 1 292 . 1 1 27 27 ALA HA H 1 4.045 0.020 . 1 . . . A 27 ALA HA . 19605 1 293 . 1 1 27 27 ALA HB1 H 1 1.333 0.020 . 1 . . . A 27 ALA HB1 . 19605 1 294 . 1 1 27 27 ALA HB2 H 1 1.333 0.020 . 1 . . . A 27 ALA HB2 . 19605 1 295 . 1 1 27 27 ALA HB3 H 1 1.333 0.020 . 1 . . . A 27 ALA HB3 . 19605 1 296 . 1 1 27 27 ALA C C 13 178.342 0.300 . 1 . . . A 27 ALA C . 19605 1 297 . 1 1 27 27 ALA CA C 13 52.116 0.300 . 1 . . . A 27 ALA CA . 19605 1 298 . 1 1 27 27 ALA CB C 13 18.472 0.300 . 1 . . . A 27 ALA CB . 19605 1 299 . 1 1 27 27 ALA N N 15 134.373 0.300 . 1 . . . A 27 ALA N . 19605 1 300 . 1 1 28 28 ASP H H 1 8.614 0.020 . 1 . . . A 28 ASP H . 19605 1 301 . 1 1 28 28 ASP HA H 1 4.188 0.020 . 1 . . . A 28 ASP HA . 19605 1 302 . 1 1 28 28 ASP HB2 H 1 2.523 0.020 . 2 . . . A 28 ASP HB2 . 19605 1 303 . 1 1 28 28 ASP HB3 H 1 2.448 0.020 . 2 . . . A 28 ASP HB3 . 19605 1 304 . 1 1 28 28 ASP C C 13 176.668 0.300 . 1 . . . A 28 ASP C . 19605 1 305 . 1 1 28 28 ASP CA C 13 57.596 0.300 . 1 . . . A 28 ASP CA . 19605 1 306 . 1 1 28 28 ASP CB C 13 41.229 0.300 . 1 . . . A 28 ASP CB . 19605 1 307 . 1 1 28 28 ASP N N 15 124.562 0.300 . 1 . . . A 28 ASP N . 19605 1 308 . 1 1 29 29 GLN H H 1 7.779 0.020 . 1 . . . A 29 GLN H . 19605 1 309 . 1 1 29 29 GLN HA H 1 4.486 0.020 . 1 . . . A 29 GLN HA . 19605 1 310 . 1 1 29 29 GLN HB2 H 1 1.962 0.020 . 2 . . . A 29 GLN HB2 . 19605 1 311 . 1 1 29 29 GLN HB3 H 1 1.823 0.020 . 2 . . . A 29 GLN HB3 . 19605 1 312 . 1 1 29 29 GLN HG2 H 1 2.238 0.020 . 1 . . . A 29 GLN HG2 . 19605 1 313 . 1 1 29 29 GLN HG3 H 1 2.238 0.020 . 1 . . . A 29 GLN HG3 . 19605 1 314 . 1 1 29 29 GLN C C 13 177.261 0.300 . 1 . . . A 29 GLN C . 19605 1 315 . 1 1 29 29 GLN CA C 13 54.265 0.300 . 1 . . . A 29 GLN CA . 19605 1 316 . 1 1 29 29 GLN CB C 13 30.100 0.300 . 1 . . . A 29 GLN CB . 19605 1 317 . 1 1 29 29 GLN CG C 13 33.434 0.300 . 1 . . . A 29 GLN CG . 19605 1 318 . 1 1 29 29 GLN N N 15 118.753 0.300 . 1 . . . A 29 GLN N . 19605 1 319 . 1 1 30 30 THR H H 1 8.167 0.020 . 1 . . . A 30 THR H . 19605 1 320 . 1 1 30 30 THR HA H 1 4.422 0.020 . 1 . . . A 30 THR HA . 19605 1 321 . 1 1 30 30 THR HB H 1 3.945 0.020 . 1 . . . A 30 THR HB . 19605 1 322 . 1 1 30 30 THR HG21 H 1 0.903 0.020 . 1 . . . A 30 THR HG21 . 19605 1 323 . 1 1 30 30 THR HG22 H 1 0.903 0.020 . 1 . . . A 30 THR HG22 . 19605 1 324 . 1 1 30 30 THR HG23 H 1 0.903 0.020 . 1 . . . A 30 THR HG23 . 19605 1 325 . 1 1 30 30 THR C C 13 173.887 0.300 . 1 . . . A 30 THR C . 19605 1 326 . 1 1 30 30 THR CA C 13 60.402 0.300 . 1 . . . A 30 THR CA . 19605 1 327 . 1 1 30 30 THR CB C 13 70.054 0.300 . 1 . . . A 30 THR CB . 19605 1 328 . 1 1 30 30 THR CG2 C 13 20.704 0.300 . 1 . . . A 30 THR CG2 . 19605 1 329 . 1 1 30 30 THR N N 15 116.584 0.300 . 1 . . . A 30 THR N . 19605 1 330 . 1 1 31 31 ASN H H 1 8.284 0.020 . 1 . . . A 31 ASN H . 19605 1 331 . 1 1 31 31 ASN HA H 1 4.941 0.020 . 1 . . . A 31 ASN HA . 19605 1 332 . 1 1 31 31 ASN HB2 H 1 2.475 0.020 . 2 . . . A 31 ASN HB2 . 19605 1 333 . 1 1 31 31 ASN HB3 H 1 2.241 0.020 . 2 . . . A 31 ASN HB3 . 19605 1 334 . 1 1 31 31 ASN C C 13 173.981 0.300 . 1 . . . A 31 ASN C . 19605 1 335 . 1 1 31 31 ASN CA C 13 51.206 0.300 . 1 . . . A 31 ASN CA . 19605 1 336 . 1 1 31 31 ASN CB C 13 41.697 0.300 . 1 . . . A 31 ASN CB . 19605 1 337 . 1 1 31 31 ASN N N 15 120.109 0.300 . 1 . . . A 31 ASN N . 19605 1 338 . 1 1 32 32 SER H H 1 8.479 0.020 . 1 . . . A 32 SER H . 19605 1 339 . 1 1 32 32 SER HA H 1 5.032 0.020 . 1 . . . A 32 SER HA . 19605 1 340 . 1 1 32 32 SER HB2 H 1 3.513 0.020 . 1 . . . A 32 SER HB2 . 19605 1 341 . 1 1 32 32 SER HB3 H 1 3.513 0.020 . 1 . . . A 32 SER HB3 . 19605 1 342 . 1 1 32 32 SER C C 13 174.099 0.300 . 1 . . . A 32 SER C . 19605 1 343 . 1 1 32 32 SER CA C 13 57.596 0.300 . 1 . . . A 32 SER CA . 19605 1 344 . 1 1 32 32 SER CB C 13 63.862 0.300 . 1 . . . A 32 SER CB . 19605 1 345 . 1 1 32 32 SER N N 15 123.634 0.300 . 1 . . . A 32 SER N . 19605 1 346 . 1 1 33 33 VAL H H 1 8.730 0.020 . 1 . . . A 33 VAL H . 19605 1 347 . 1 1 33 33 VAL HA H 1 4.474 0.020 . 1 . . . A 33 VAL HA . 19605 1 348 . 1 1 33 33 VAL HB H 1 1.917 0.020 . 1 . . . A 33 VAL HB . 19605 1 349 . 1 1 33 33 VAL HG11 H 1 0.541 0.020 . 2 . . . A 33 VAL HG11 . 19605 1 350 . 1 1 33 33 VAL HG12 H 1 0.541 0.020 . 2 . . . A 33 VAL HG12 . 19605 1 351 . 1 1 33 33 VAL HG13 H 1 0.541 0.020 . 2 . . . A 33 VAL HG13 . 19605 1 352 . 1 1 33 33 VAL HG21 H 1 0.379 0.020 . 2 . . . A 33 VAL HG21 . 19605 1 353 . 1 1 33 33 VAL HG22 H 1 0.379 0.020 . 2 . . . A 33 VAL HG22 . 19605 1 354 . 1 1 33 33 VAL HG23 H 1 0.379 0.020 . 2 . . . A 33 VAL HG23 . 19605 1 355 . 1 1 33 33 VAL C C 13 174.406 0.300 . 1 . . . A 33 VAL C . 19605 1 356 . 1 1 33 33 VAL CA C 13 58.438 0.300 . 1 . . . A 33 VAL CA . 19605 1 357 . 1 1 33 33 VAL CB C 13 35.170 0.300 . 1 . . . A 33 VAL CB . 19605 1 358 . 1 1 33 33 VAL CG1 C 13 21.034 0.300 . 1 . . . A 33 VAL CG1 . 19605 1 359 . 1 1 33 33 VAL CG2 C 13 18.224 0.300 . 1 . . . A 33 VAL CG2 . 19605 1 360 . 1 1 33 33 VAL N N 15 121.104 0.300 . 1 . . . A 33 VAL N . 19605 1 361 . 1 1 34 34 ASN H H 1 8.282 0.020 . 1 . . . A 34 ASN H . 19605 1 362 . 1 1 34 34 ASN HA H 1 4.843 0.020 . 1 . . . A 34 ASN HA . 19605 1 363 . 1 1 34 34 ASN HB2 H 1 2.436 0.020 . 2 . . . A 34 ASN HB2 . 19605 1 364 . 1 1 34 34 ASN HB3 H 1 2.644 0.020 . 2 . . . A 34 ASN HB3 . 19605 1 365 . 1 1 34 34 ASN C C 13 175.443 0.300 . 1 . . . A 34 ASN C . 19605 1 366 . 1 1 34 34 ASN CA C 13 53.438 0.300 . 1 . . . A 34 ASN CA . 19605 1 367 . 1 1 34 34 ASN CB C 13 37.567 0.300 . 1 . . . A 34 ASN CB . 19605 1 368 . 1 1 34 34 ASN N N 15 123.720 0.300 . 1 . . . A 34 ASN N . 19605 1 369 . 1 1 35 35 SER H H 1 7.987 0.020 . 1 . . . A 35 SER H . 19605 1 370 . 1 1 35 35 SER HA H 1 4.292 0.020 . 1 . . . A 35 SER HA . 19605 1 371 . 1 1 35 35 SER HB2 H 1 3.834 0.020 . 2 . . . A 35 SER HB2 . 19605 1 372 . 1 1 35 35 SER HB3 H 1 3.552 0.020 . 2 . . . A 35 SER HB3 . 19605 1 373 . 1 1 35 35 SER C C 13 172.214 0.300 . 1 . . . A 35 SER C . 19605 1 374 . 1 1 35 35 SER CA C 13 58.531 0.300 . 1 . . . A 35 SER CA . 19605 1 375 . 1 1 35 35 SER CB C 13 63.114 0.300 . 1 . . . A 35 SER CB . 19605 1 376 . 1 1 35 35 SER N N 15 120.866 0.300 . 1 . . . A 35 SER N . 19605 1 377 . 1 1 36 36 SER H H 1 7.972 0.020 . 1 . . . A 36 SER H . 19605 1 378 . 1 1 36 36 SER HA H 1 4.266 0.020 . 1 . . . A 36 SER HA . 19605 1 379 . 1 1 36 36 SER HB2 H 1 3.760 0.020 . 2 . . . A 36 SER HB2 . 19605 1 380 . 1 1 36 36 SER HB3 H 1 3.673 0.020 . 2 . . . A 36 SER HB3 . 19605 1 381 . 1 1 36 36 SER C C 13 175.254 0.300 . 1 . . . A 36 SER C . 19605 1 382 . 1 1 36 36 SER CA C 13 58.195 0.300 . 1 . . . A 36 SER CA . 19605 1 383 . 1 1 36 36 SER CB C 13 63.145 0.300 . 1 . . . A 36 SER CB . 19605 1 384 . 1 1 36 36 SER N N 15 119.438 0.300 . 1 . . . A 36 SER N . 19605 1 385 . 1 1 37 37 ALA H H 1 8.386 0.020 . 1 . . . A 37 ALA H . 19605 1 386 . 1 1 37 37 ALA HA H 1 4.058 0.020 . 1 . . . A 37 ALA HA . 19605 1 387 . 1 1 37 37 ALA HB1 H 1 1.112 0.020 . 1 . . . A 37 ALA HB1 . 19605 1 388 . 1 1 37 37 ALA HB2 H 1 1.112 0.020 . 1 . . . A 37 ALA HB2 . 19605 1 389 . 1 1 37 37 ALA HB3 H 1 1.112 0.020 . 1 . . . A 37 ALA HB3 . 19605 1 390 . 1 1 37 37 ALA C C 13 177.918 0.300 . 1 . . . A 37 ALA C . 19605 1 391 . 1 1 37 37 ALA CA C 13 51.713 0.300 . 1 . . . A 37 ALA CA . 19605 1 392 . 1 1 37 37 ALA CB C 13 18.720 0.300 . 1 . . . A 37 ALA CB . 19605 1 393 . 1 1 37 37 ALA N N 15 128.628 0.300 . 1 . . . A 37 ALA N . 19605 1 394 . 1 1 38 38 LYS H H 1 8.320 0.020 . 1 . . . A 38 LYS H . 19605 1 395 . 1 1 38 38 LYS HA H 1 3.812 0.020 . 1 . . . A 38 LYS HA . 19605 1 396 . 1 1 38 38 LYS HB2 H 1 1.608 0.020 . 1 . . . A 38 LYS HB2 . 19605 1 397 . 1 1 38 38 LYS HB3 H 1 1.608 0.020 . 1 . . . A 38 LYS HB3 . 19605 1 398 . 1 1 38 38 LYS HG2 H 1 1.404 0.020 . 2 . . . A 38 LYS HG2 . 19605 1 399 . 1 1 38 38 LYS HG3 H 1 1.308 0.020 . 2 . . . A 38 LYS HG3 . 19605 1 400 . 1 1 38 38 LYS HD2 H 1 1.557 0.020 . 1 . . . A 38 LYS HD2 . 19605 1 401 . 1 1 38 38 LYS HD3 H 1 1.557 0.020 . 1 . . . A 38 LYS HD3 . 19605 1 402 . 1 1 38 38 LYS HE2 H 1 2.875 0.020 . 1 . . . A 38 LYS HE2 . 19605 1 403 . 1 1 38 38 LYS HE3 H 1 2.875 0.020 . 1 . . . A 38 LYS HE3 . 19605 1 404 . 1 1 38 38 LYS C C 13 174.854 0.300 . 1 . . . A 38 LYS C . 19605 1 405 . 1 1 38 38 LYS CA C 13 56.567 0.300 . 1 . . . A 38 LYS CA . 19605 1 406 . 1 1 38 38 LYS CB C 13 32.277 0.300 . 1 . . . A 38 LYS CB . 19605 1 407 . 1 1 38 38 LYS CG C 13 23.597 0.300 . 1 . . . A 38 LYS CG . 19605 1 408 . 1 1 38 38 LYS CD C 13 28.722 0.300 . 1 . . . A 38 LYS CD . 19605 1 409 . 1 1 38 38 LYS CE C 13 41.865 0.300 . 1 . . . A 38 LYS CE . 19605 1 410 . 1 1 38 38 LYS N N 15 125.515 0.300 . 1 . . . A 38 LYS N . 19605 1 411 . 1 1 39 39 TYR H H 1 8.248 0.020 . 1 . . . A 39 TYR H . 19605 1 412 . 1 1 39 39 TYR HA H 1 3.555 0.020 . 1 . . . A 39 TYR HA . 19605 1 413 . 1 1 39 39 TYR HB2 H 1 2.840 0.020 . 2 . . . A 39 TYR HB2 . 19605 1 414 . 1 1 39 39 TYR HB3 H 1 2.645 0.020 . 2 . . . A 39 TYR HB3 . 19605 1 415 . 1 1 39 39 TYR HD1 H 1 6.780 0.020 . 1 . . . A 39 TYR HD1 . 19605 1 416 . 1 1 39 39 TYR HD2 H 1 6.780 0.020 . 1 . . . A 39 TYR HD2 . 19605 1 417 . 1 1 39 39 TYR HE1 H 1 6.660 0.020 . 1 . . . A 39 TYR HE1 . 19605 1 418 . 1 1 39 39 TYR HE2 H 1 6.660 0.020 . 1 . . . A 39 TYR HE2 . 19605 1 419 . 1 1 39 39 TYR C C 13 177.328 0.300 . 1 . . . A 39 TYR C . 19605 1 420 . 1 1 39 39 TYR CA C 13 59.934 0.300 . 1 . . . A 39 TYR CA . 19605 1 421 . 1 1 39 39 TYR CB C 13 38.517 0.300 . 1 . . . A 39 TYR CB . 19605 1 422 . 1 1 39 39 TYR N N 15 124.088 0.300 . 1 . . . A 39 TYR N . 19605 1 423 . 1 1 40 40 GLY H H 1 8.454 0.020 . 1 . . . A 40 GLY H . 19605 1 424 . 1 1 40 40 GLY HA2 H 1 3.954 0.020 . 2 . . . A 40 GLY HA2 . 19605 1 425 . 1 1 40 40 GLY HA3 H 1 2.987 0.020 . 2 . . . A 40 GLY HA3 . 19605 1 426 . 1 1 40 40 GLY C C 13 173.534 0.300 . 1 . . . A 40 GLY C . 19605 1 427 . 1 1 40 40 GLY CA C 13 45.251 0.300 . 1 . . . A 40 GLY CA . 19605 1 428 . 1 1 40 40 GLY N N 15 117.795 0.300 . 1 . . . A 40 GLY N . 19605 1 429 . 1 1 41 41 GLU H H 1 7.930 0.020 . 1 . . . A 41 GLU H . 19605 1 430 . 1 1 41 41 GLU HA H 1 3.954 0.020 . 1 . . . A 41 GLU HA . 19605 1 431 . 1 1 41 41 GLU HB2 H 1 1.774 0.020 . 1 . . . A 41 GLU HB2 . 19605 1 432 . 1 1 41 41 GLU HB3 H 1 1.774 0.020 . 1 . . . A 41 GLU HB3 . 19605 1 433 . 1 1 41 41 GLU HG2 H 1 1.982 0.020 . 1 . . . A 41 GLU HG2 . 19605 1 434 . 1 1 41 41 GLU HG3 H 1 1.982 0.020 . 1 . . . A 41 GLU HG3 . 19605 1 435 . 1 1 41 41 GLU C C 13 176.103 0.300 . 1 . . . A 41 GLU C . 19605 1 436 . 1 1 41 41 GLU CA C 13 56.754 0.300 . 1 . . . A 41 GLU CA . 19605 1 437 . 1 1 41 41 GLU CB C 13 30.871 0.300 . 1 . . . A 41 GLU CB . 19605 1 438 . 1 1 41 41 GLU CG C 13 36.988 0.300 . 1 . . . A 41 GLU CG . 19605 1 439 . 1 1 41 41 GLU N N 15 124.175 0.300 . 1 . . . A 41 GLU N . 19605 1 440 . 1 1 42 42 VAL H H 1 8.409 0.020 . 1 . . . A 42 VAL H . 19605 1 441 . 1 1 42 42 VAL HA H 1 3.967 0.020 . 1 . . . A 42 VAL HA . 19605 1 442 . 1 1 42 42 VAL HB H 1 2.150 0.020 . 1 . . . A 42 VAL HB . 19605 1 443 . 1 1 42 42 VAL HG11 H 1 1.261 0.020 . 2 . . . A 42 VAL HG11 . 19605 1 444 . 1 1 42 42 VAL HG12 H 1 1.261 0.020 . 2 . . . A 42 VAL HG12 . 19605 1 445 . 1 1 42 42 VAL HG13 H 1 1.261 0.020 . 2 . . . A 42 VAL HG13 . 19605 1 446 . 1 1 42 42 VAL HG21 H 1 0.684 0.020 . 2 . . . A 42 VAL HG21 . 19605 1 447 . 1 1 42 42 VAL HG22 H 1 0.684 0.020 . 2 . . . A 42 VAL HG22 . 19605 1 448 . 1 1 42 42 VAL HG23 H 1 0.684 0.020 . 2 . . . A 42 VAL HG23 . 19605 1 449 . 1 1 42 42 VAL C C 13 177.682 0.300 . 1 . . . A 42 VAL C . 19605 1 450 . 1 1 42 42 VAL CA C 13 63.606 0.300 . 1 . . . A 42 VAL CA . 19605 1 451 . 1 1 42 42 VAL CB C 13 31.119 0.300 . 1 . . . A 42 VAL CB . 19605 1 452 . 1 1 42 42 VAL CG1 C 13 22.770 0.300 . 1 . . . A 42 VAL CG1 . 19605 1 453 . 1 1 42 42 VAL N N 15 126.109 0.300 . 1 . . . A 42 VAL N . 19605 1 454 . 1 1 43 43 VAL H H 1 8.738 0.020 . 1 . . . A 43 VAL H . 19605 1 455 . 1 1 43 43 VAL HA H 1 4.305 0.020 . 1 . . . A 43 VAL HA . 19605 1 456 . 1 1 43 43 VAL HB H 1 1.995 0.020 . 1 . . . A 43 VAL HB . 19605 1 457 . 1 1 43 43 VAL HG11 H 1 0.700 0.020 . 2 . . . A 43 VAL HG11 . 19605 1 458 . 1 1 43 43 VAL HG12 H 1 0.700 0.020 . 2 . . . A 43 VAL HG12 . 19605 1 459 . 1 1 43 43 VAL HG13 H 1 0.700 0.020 . 2 . . . A 43 VAL HG13 . 19605 1 460 . 1 1 43 43 VAL HG21 H 1 0.346 0.020 . 2 . . . A 43 VAL HG21 . 19605 1 461 . 1 1 43 43 VAL HG22 H 1 0.346 0.020 . 2 . . . A 43 VAL HG22 . 19605 1 462 . 1 1 43 43 VAL HG23 H 1 0.346 0.020 . 2 . . . A 43 VAL HG23 . 19605 1 463 . 1 1 43 43 VAL C C 13 175.419 0.300 . 1 . . . A 43 VAL C . 19605 1 464 . 1 1 43 43 VAL CA C 13 60.217 0.300 . 1 . . . A 43 VAL CA . 19605 1 465 . 1 1 43 43 VAL CB C 13 32.855 0.300 . 1 . . . A 43 VAL CB . 19605 1 466 . 1 1 43 43 VAL CG1 C 13 21.200 0.300 . 1 . . . A 43 VAL CG1 . 19605 1 467 . 1 1 43 43 VAL CG2 C 13 18.389 0.300 . 1 . . . A 43 VAL CG2 . 19605 1 468 . 1 1 43 43 VAL N N 15 123.554 0.300 . 1 . . . A 43 VAL N . 19605 1 469 . 1 1 44 44 GLY H H 1 7.344 0.020 . 1 . . . A 44 GLY H . 19605 1 470 . 1 1 44 44 GLY HA2 H 1 4.190 0.020 . 2 . . . A 44 GLY HA2 . 19605 1 471 . 1 1 44 44 GLY HA3 H 1 4.052 0.020 . 2 . . . A 44 GLY HA3 . 19605 1 472 . 1 1 44 44 GLY C C 13 171.271 0.300 . 1 . . . A 44 GLY C . 19605 1 473 . 1 1 44 44 GLY CA C 13 44.676 0.300 . 1 . . . A 44 GLY CA . 19605 1 474 . 1 1 44 44 GLY N N 15 110.450 0.300 . 1 . . . A 44 GLY N . 19605 1 475 . 1 1 45 45 THR H H 1 8.005 0.020 . 1 . . . A 45 THR H . 19605 1 476 . 1 1 45 45 THR HA H 1 4.912 0.020 . 1 . . . A 45 THR HA . 19605 1 477 . 1 1 45 45 THR HB H 1 3.824 0.020 . 1 . . . A 45 THR HB . 19605 1 478 . 1 1 45 45 THR HG1 H 1 5.250 0.020 . 1 . . . A 45 THR HG1 . 19605 1 479 . 1 1 45 45 THR HG21 H 1 0.732 0.020 . 1 . . . A 45 THR HG21 . 19605 1 480 . 1 1 45 45 THR HG22 H 1 0.732 0.020 . 1 . . . A 45 THR HG22 . 19605 1 481 . 1 1 45 45 THR HG23 H 1 0.732 0.020 . 1 . . . A 45 THR HG23 . 19605 1 482 . 1 1 45 45 THR C C 13 173.039 0.300 . 1 . . . A 45 THR C . 19605 1 483 . 1 1 45 45 THR CA C 13 58.852 0.300 . 1 . . . A 45 THR CA . 19605 1 484 . 1 1 45 45 THR CB C 13 72.373 0.300 . 1 . . . A 45 THR CB . 19605 1 485 . 1 1 45 45 THR CG2 C 13 21.613 0.300 . 1 . . . A 45 THR CG2 . 19605 1 486 . 1 1 45 45 THR N N 15 109.623 0.300 . 1 . . . A 45 THR N . 19605 1 487 . 1 1 46 46 SER H H 1 8.467 0.020 . 1 . . . A 46 SER H . 19605 1 488 . 1 1 46 46 SER HA H 1 4.396 0.020 . 1 . . . A 46 SER HA . 19605 1 489 . 1 1 46 46 SER HB2 H 1 3.419 0.020 . 2 . . . A 46 SER HB2 . 19605 1 490 . 1 1 46 46 SER HB3 H 1 3.343 0.020 . 2 . . . A 46 SER HB3 . 19605 1 491 . 1 1 46 46 SER CA C 13 54.603 0.300 . 1 . . . A 46 SER CA . 19605 1 492 . 1 1 46 46 SER CB C 13 64.891 0.300 . 1 . . . A 46 SER CB . 19605 1 493 . 1 1 46 46 SER N N 15 115.547 0.300 . 1 . . . A 46 SER N . 19605 1 494 . 1 1 47 47 PRO HA H 1 4.724 0.020 . 1 . . . A 47 PRO HA . 19605 1 495 . 1 1 47 47 PRO HB2 H 1 1.786 0.020 . 2 . . . A 47 PRO HB2 . 19605 1 496 . 1 1 47 47 PRO HB3 H 1 2.406 0.020 . 2 . . . A 47 PRO HB3 . 19605 1 497 . 1 1 47 47 PRO HG2 H 1 1.851 0.020 . 2 . . . A 47 PRO HG2 . 19605 1 498 . 1 1 47 47 PRO HG3 H 1 1.366 0.020 . 2 . . . A 47 PRO HG3 . 19605 1 499 . 1 1 47 47 PRO HD2 H 1 3.592 0.020 . 2 . . . A 47 PRO HD2 . 19605 1 500 . 1 1 47 47 PRO HD3 H 1 3.471 0.020 . 2 . . . A 47 PRO HD3 . 19605 1 501 . 1 1 47 47 PRO C C 13 174.783 0.300 . 1 . . . A 47 PRO C . 19605 1 502 . 1 1 47 47 PRO CA C 13 63.020 0.300 . 1 . . . A 47 PRO CA . 19605 1 503 . 1 1 47 47 PRO CB C 13 35.087 0.300 . 1 . . . A 47 PRO CB . 19605 1 504 . 1 1 47 47 PRO CG C 13 24.258 0.300 . 1 . . . A 47 PRO CG . 19605 1 505 . 1 1 47 47 PRO CD C 13 50.049 0.300 . 1 . . . A 47 PRO CD . 19605 1 506 . 1 1 48 48 SER H H 1 8.286 0.020 . 1 . . . A 48 SER H . 19605 1 507 . 1 1 48 48 SER HA H 1 3.864 0.020 . 1 . . . A 48 SER HA . 19605 1 508 . 1 1 48 48 SER HB2 H 1 3.670 0.020 . 2 . . . A 48 SER HB2 . 19605 1 509 . 1 1 48 48 SER HB3 H 1 3.590 0.020 . 2 . . . A 48 SER HB3 . 19605 1 510 . 1 1 48 48 SER C C 13 173.086 0.300 . 1 . . . A 48 SER C . 19605 1 511 . 1 1 48 48 SER CA C 13 56.754 0.300 . 1 . . . A 48 SER CA . 19605 1 512 . 1 1 48 48 SER CB C 13 64.763 0.300 . 1 . . . A 48 SER CB . 19605 1 513 . 1 1 48 48 SER N N 15 115.136 0.300 . 1 . . . A 48 SER N . 19605 1 514 . 1 1 49 49 GLY H H 1 8.727 0.020 . 1 . . . A 49 GLY H . 19605 1 515 . 1 1 49 49 GLY HA2 H 1 3.893 0.020 . 2 . . . A 49 GLY HA2 . 19605 1 516 . 1 1 49 49 GLY HA3 H 1 3.383 0.020 . 2 . . . A 49 GLY HA3 . 19605 1 517 . 1 1 49 49 GLY C C 13 173.604 0.300 . 1 . . . A 49 GLY C . 19605 1 518 . 1 1 49 49 GLY CA C 13 44.841 0.300 . 1 . . . A 49 GLY CA . 19605 1 519 . 1 1 49 49 GLY N N 15 112.028 0.300 . 1 . . . A 49 GLY N . 19605 1 520 . 1 1 50 50 GLN H H 1 8.317 0.020 . 1 . . . A 50 GLN H . 19605 1 521 . 1 1 50 50 GLN HA H 1 4.611 0.020 . 1 . . . A 50 GLN HA . 19605 1 522 . 1 1 50 50 GLN HB2 H 1 1.813 0.020 . 2 . . . A 50 GLN HB2 . 19605 1 523 . 1 1 50 50 GLN HB3 H 1 1.739 0.020 . 2 . . . A 50 GLN HB3 . 19605 1 524 . 1 1 50 50 GLN HG2 H 1 2.136 0.020 . 2 . . . A 50 GLN HG2 . 19605 1 525 . 1 1 50 50 GLN HG3 H 1 2.054 0.020 . 2 . . . A 50 GLN HG3 . 19605 1 526 . 1 1 50 50 GLN C C 13 175.513 0.300 . 1 . . . A 50 GLN C . 19605 1 527 . 1 1 50 50 GLN CA C 13 55.726 0.300 . 1 . . . A 50 GLN CA . 19605 1 528 . 1 1 50 50 GLN CB C 13 30.287 0.300 . 1 . . . A 50 GLN CB . 19605 1 529 . 1 1 50 50 GLN CG C 13 33.682 0.300 . 1 . . . A 50 GLN CG . 19605 1 530 . 1 1 50 50 GLN N N 15 125.944 0.300 . 1 . . . A 50 GLN N . 19605 1 531 . 1 1 51 51 THR H H 1 8.676 0.020 . 1 . . . A 51 THR H . 19605 1 532 . 1 1 51 51 THR HA H 1 4.512 0.020 . 1 . . . A 51 THR HA . 19605 1 533 . 1 1 51 51 THR HB H 1 3.669 0.020 . 1 . . . A 51 THR HB . 19605 1 534 . 1 1 51 51 THR HG21 H 1 0.801 0.020 . 1 . . . A 51 THR HG21 . 19605 1 535 . 1 1 51 51 THR HG22 H 1 0.801 0.020 . 1 . . . A 51 THR HG22 . 19605 1 536 . 1 1 51 51 THR HG23 H 1 0.801 0.020 . 1 . . . A 51 THR HG23 . 19605 1 537 . 1 1 51 51 THR C C 13 172.968 0.300 . 1 . . . A 51 THR C . 19605 1 538 . 1 1 51 51 THR CA C 13 59.747 0.300 . 1 . . . A 51 THR CA . 19605 1 539 . 1 1 51 51 THR CB C 13 69.193 0.300 . 1 . . . A 51 THR CB . 19605 1 540 . 1 1 51 51 THR CG2 C 13 18.968 0.300 . 1 . . . A 51 THR CG2 . 19605 1 541 . 1 1 51 51 THR N N 15 121.904 0.300 . 1 . . . A 51 THR N . 19605 1 542 . 1 1 52 52 ILE H H 1 7.932 0.020 . 1 . . . A 52 ILE H . 19605 1 543 . 1 1 52 52 ILE HA H 1 4.245 0.020 . 1 . . . A 52 ILE HA . 19605 1 544 . 1 1 52 52 ILE HB H 1 1.566 0.020 . 1 . . . A 52 ILE HB . 19605 1 545 . 1 1 52 52 ILE HG12 H 1 1.448 0.020 . 2 . . . A 52 ILE HG12 . 19605 1 546 . 1 1 52 52 ILE HG13 H 1 1.130 0.020 . 2 . . . A 52 ILE HG13 . 19605 1 547 . 1 1 52 52 ILE HG21 H 1 0.885 0.020 . 1 . . . A 52 ILE HG21 . 19605 1 548 . 1 1 52 52 ILE HG22 H 1 0.885 0.020 . 1 . . . A 52 ILE HG22 . 19605 1 549 . 1 1 52 52 ILE HG23 H 1 0.885 0.020 . 1 . . . A 52 ILE HG23 . 19605 1 550 . 1 1 52 52 ILE HD11 H 1 0.732 0.020 . 1 . . . A 52 ILE HD11 . 19605 1 551 . 1 1 52 52 ILE HD12 H 1 0.732 0.020 . 1 . . . A 52 ILE HD12 . 19605 1 552 . 1 1 52 52 ILE HD13 H 1 0.732 0.020 . 1 . . . A 52 ILE HD13 . 19605 1 553 . 1 1 52 52 ILE CA C 13 58.812 0.300 . 1 . . . A 52 ILE CA . 19605 1 554 . 1 1 52 52 ILE CB C 13 39.078 0.300 . 1 . . . A 52 ILE CB . 19605 1 555 . 1 1 52 52 ILE CG1 C 13 27.151 0.300 . 1 . . . A 52 ILE CG1 . 19605 1 556 . 1 1 52 52 ILE CG2 C 13 16.157 0.300 . 1 . . . A 52 ILE CG2 . 19605 1 557 . 1 1 52 52 ILE CD1 C 13 12.107 0.300 . 1 . . . A 52 ILE CD1 . 19605 1 558 . 1 1 52 52 ILE N N 15 125.386 0.300 . 1 . . . A 52 ILE N . 19605 1 559 . 1 1 53 53 PRO HA H 1 3.987 0.020 . 1 . . . A 53 PRO HA . 19605 1 560 . 1 1 53 53 PRO HB2 H 1 1.611 0.020 . 2 . . . A 53 PRO HB2 . 19605 1 561 . 1 1 53 53 PRO HB3 H 1 1.948 0.020 . 2 . . . A 53 PRO HB3 . 19605 1 562 . 1 1 53 53 PRO HG2 H 1 1.906 0.020 . 1 . . . A 53 PRO HG2 . 19605 1 563 . 1 1 53 53 PRO HG3 H 1 1.906 0.020 . 1 . . . A 53 PRO HG3 . 19605 1 564 . 1 1 53 53 PRO HD2 H 1 3.866 0.020 . 2 . . . A 53 PRO HD2 . 19605 1 565 . 1 1 53 53 PRO HD3 H 1 3.551 0.020 . 2 . . . A 53 PRO HD3 . 19605 1 566 . 1 1 53 53 PRO C C 13 177.611 0.300 . 1 . . . A 53 PRO C . 19605 1 567 . 1 1 53 53 PRO CA C 13 63.950 0.300 . 1 . . . A 53 PRO CA . 19605 1 568 . 1 1 53 53 PRO CB C 13 32.060 0.300 . 1 . . . A 53 PRO CB . 19605 1 569 . 1 1 53 53 PRO CG C 13 27.069 0.300 . 1 . . . A 53 PRO CG . 19605 1 570 . 1 1 53 53 PRO CD C 13 50.876 0.300 . 1 . . . A 53 PRO CD . 19605 1 571 . 1 1 54 54 GLY H H 1 7.868 0.020 . 1 . . . A 54 GLY H . 19605 1 572 . 1 1 54 54 GLY HA2 H 1 3.900 0.020 . 2 . . . A 54 GLY HA2 . 19605 1 573 . 1 1 54 54 GLY HA3 H 1 3.733 0.020 . 2 . . . A 54 GLY HA3 . 19605 1 574 . 1 1 54 54 GLY C C 13 174.123 0.300 . 1 . . . A 54 GLY C . 19605 1 575 . 1 1 54 54 GLY CA C 13 45.366 0.300 . 1 . . . A 54 GLY CA . 19605 1 576 . 1 1 54 54 GLY N N 15 112.497 0.300 . 1 . . . A 54 GLY N . 19605 1 577 . 1 1 55 55 SER H H 1 7.412 0.020 . 1 . . . A 55 SER H . 19605 1 578 . 1 1 55 55 SER HA H 1 4.253 0.020 . 1 . . . A 55 SER HA . 19605 1 579 . 1 1 55 55 SER HB2 H 1 3.758 0.020 . 2 . . . A 55 SER HB2 . 19605 1 580 . 1 1 55 55 SER HB3 H 1 3.690 0.020 . 2 . . . A 55 SER HB3 . 19605 1 581 . 1 1 55 55 SER C C 13 172.261 0.300 . 1 . . . A 55 SER C . 19605 1 582 . 1 1 55 55 SER CA C 13 59.467 0.300 . 1 . . . A 55 SER CA . 19605 1 583 . 1 1 55 55 SER CB C 13 64.049 0.300 . 1 . . . A 55 SER CB . 19605 1 584 . 1 1 55 55 SER N N 15 116.653 0.300 . 1 . . . A 55 SER N . 19605 1 585 . 1 1 56 56 ILE H H 1 8.139 0.020 . 1 . . . A 56 ILE H . 19605 1 586 . 1 1 56 56 ILE HA H 1 4.129 0.020 . 1 . . . A 56 ILE HA . 19605 1 587 . 1 1 56 56 ILE HB H 1 1.496 0.020 . 1 . . . A 56 ILE HB . 19605 1 588 . 1 1 56 56 ILE HG12 H 1 1.193 0.020 . 1 . . . A 56 ILE HG12 . 19605 1 589 . 1 1 56 56 ILE HG13 H 1 1.193 0.020 . 1 . . . A 56 ILE HG13 . 19605 1 590 . 1 1 56 56 ILE HG21 H 1 0.676 0.020 . 1 . . . A 56 ILE HG21 . 19605 1 591 . 1 1 56 56 ILE HG22 H 1 0.676 0.020 . 1 . . . A 56 ILE HG22 . 19605 1 592 . 1 1 56 56 ILE HG23 H 1 0.676 0.020 . 1 . . . A 56 ILE HG23 . 19605 1 593 . 1 1 56 56 ILE HD11 H 1 0.606 0.020 . 1 . . . A 56 ILE HD11 . 19605 1 594 . 1 1 56 56 ILE HD12 H 1 0.606 0.020 . 1 . . . A 56 ILE HD12 . 19605 1 595 . 1 1 56 56 ILE HD13 H 1 0.606 0.020 . 1 . . . A 56 ILE HD13 . 19605 1 596 . 1 1 56 56 ILE C C 13 176.338 0.300 . 1 . . . A 56 ILE C . 19605 1 597 . 1 1 56 56 ILE CA C 13 61.711 0.300 . 1 . . . A 56 ILE CA . 19605 1 598 . 1 1 56 56 ILE CB C 13 38.611 0.300 . 1 . . . A 56 ILE CB . 19605 1 599 . 1 1 56 56 ILE CG1 C 13 28.143 0.300 . 1 . . . A 56 ILE CG1 . 19605 1 600 . 1 1 56 56 ILE CG2 C 13 16.736 0.300 . 1 . . . A 56 ILE CG2 . 19605 1 601 . 1 1 56 56 ILE CD1 C 13 13.181 0.300 . 1 . . . A 56 ILE CD1 . 19605 1 602 . 1 1 56 56 ILE N N 15 122.704 0.300 . 1 . . . A 56 ILE N . 19605 1 603 . 1 1 57 57 VAL H H 1 8.851 0.020 . 1 . . . A 57 VAL H . 19605 1 604 . 1 1 57 57 VAL HA H 1 4.396 0.020 . 1 . . . A 57 VAL HA . 19605 1 605 . 1 1 57 57 VAL HB H 1 1.670 0.020 . 1 . . . A 57 VAL HB . 19605 1 606 . 1 1 57 57 VAL HG11 H 1 0.581 0.020 . 2 . . . A 57 VAL HG11 . 19605 1 607 . 1 1 57 57 VAL HG12 H 1 0.581 0.020 . 2 . . . A 57 VAL HG12 . 19605 1 608 . 1 1 57 57 VAL HG13 H 1 0.581 0.020 . 2 . . . A 57 VAL HG13 . 19605 1 609 . 1 1 57 57 VAL HG21 H 1 0.390 0.020 . 2 . . . A 57 VAL HG21 . 19605 1 610 . 1 1 57 57 VAL HG22 H 1 0.390 0.020 . 2 . . . A 57 VAL HG22 . 19605 1 611 . 1 1 57 57 VAL HG23 H 1 0.390 0.020 . 2 . . . A 57 VAL HG23 . 19605 1 612 . 1 1 57 57 VAL C C 13 174.382 0.300 . 1 . . . A 57 VAL C . 19605 1 613 . 1 1 57 57 VAL CA C 13 60.963 0.300 . 1 . . . A 57 VAL CA . 19605 1 614 . 1 1 57 57 VAL CB C 13 34.589 0.300 . 1 . . . A 57 VAL CB . 19605 1 615 . 1 1 57 57 VAL CG1 C 13 20.704 0.300 . 1 . . . A 57 VAL CG1 . 19605 1 616 . 1 1 57 57 VAL N N 15 131.677 0.300 . 1 . . . A 57 VAL N . 19605 1 617 . 1 1 58 58 THR H H 1 8.745 0.020 . 1 . . . A 58 THR H . 19605 1 618 . 1 1 58 58 THR HA H 1 4.551 0.020 . 1 . . . A 58 THR HA . 19605 1 619 . 1 1 58 58 THR HB H 1 3.812 0.020 . 1 . . . A 58 THR HB . 19605 1 620 . 1 1 58 58 THR HG21 H 1 0.906 0.020 . 1 . . . A 58 THR HG21 . 19605 1 621 . 1 1 58 58 THR HG22 H 1 0.906 0.020 . 1 . . . A 58 THR HG22 . 19605 1 622 . 1 1 58 58 THR HG23 H 1 0.906 0.020 . 1 . . . A 58 THR HG23 . 19605 1 623 . 1 1 58 58 THR C C 13 174.712 0.300 . 1 . . . A 58 THR C . 19605 1 624 . 1 1 58 58 THR CA C 13 61.431 0.300 . 1 . . . A 58 THR CA . 19605 1 625 . 1 1 58 58 THR CB C 13 69.661 0.300 . 1 . . . A 58 THR CB . 19605 1 626 . 1 1 58 58 THR CG2 C 13 20.456 0.300 . 1 . . . A 58 THR CG2 . 19605 1 627 . 1 1 58 58 THR N N 15 125.399 0.300 . 1 . . . A 58 THR N . 19605 1 628 . 1 1 59 59 ILE H H 1 9.185 0.020 . 1 . . . A 59 ILE H . 19605 1 629 . 1 1 59 59 ILE HA H 1 3.578 0.020 . 1 . . . A 59 ILE HA . 19605 1 630 . 1 1 59 59 ILE HB H 1 1.540 0.020 . 1 . . . A 59 ILE HB . 19605 1 631 . 1 1 59 59 ILE HG12 H 1 0.624 0.020 . 1 . . . A 59 ILE HG12 . 19605 1 632 . 1 1 59 59 ILE HG13 H 1 0.624 0.020 . 1 . . . A 59 ILE HG13 . 19605 1 633 . 1 1 59 59 ILE HG21 H 1 0.697 0.020 . 1 . . . A 59 ILE HG21 . 19605 1 634 . 1 1 59 59 ILE HG22 H 1 0.697 0.020 . 1 . . . A 59 ILE HG22 . 19605 1 635 . 1 1 59 59 ILE HG23 H 1 0.697 0.020 . 1 . . . A 59 ILE HG23 . 19605 1 636 . 1 1 59 59 ILE HD11 H 1 0.390 0.020 . 1 . . . A 59 ILE HD11 . 19605 1 637 . 1 1 59 59 ILE HD12 H 1 0.390 0.020 . 1 . . . A 59 ILE HD12 . 19605 1 638 . 1 1 59 59 ILE HD13 H 1 0.390 0.020 . 1 . . . A 59 ILE HD13 . 19605 1 639 . 1 1 59 59 ILE C C 13 173.675 0.300 . 1 . . . A 59 ILE C . 19605 1 640 . 1 1 59 59 ILE CA C 13 62.927 0.300 . 1 . . . A 59 ILE CA . 19605 1 641 . 1 1 59 59 ILE CB C 13 38.394 0.300 . 1 . . . A 59 ILE CB . 19605 1 642 . 1 1 59 59 ILE CG1 C 13 29.383 0.300 . 1 . . . A 59 ILE CG1 . 19605 1 643 . 1 1 59 59 ILE CG2 C 13 18.720 0.300 . 1 . . . A 59 ILE CG2 . 19605 1 644 . 1 1 59 59 ILE CD1 C 13 14.669 0.300 . 1 . . . A 59 ILE CD1 . 19605 1 645 . 1 1 59 59 ILE N N 15 132.342 0.300 . 1 . . . A 59 ILE N . 19605 1 646 . 1 1 60 60 GLN H H 1 8.290 0.020 . 1 . . . A 60 GLN H . 19605 1 647 . 1 1 60 60 GLN HA H 1 5.142 0.020 . 1 . . . A 60 GLN HA . 19605 1 648 . 1 1 60 60 GLN HB2 H 1 1.463 0.020 . 1 . . . A 60 GLN HB2 . 19605 1 649 . 1 1 60 60 GLN HB3 H 1 1.463 0.020 . 1 . . . A 60 GLN HB3 . 19605 1 650 . 1 1 60 60 GLN HG2 H 1 1.748 0.020 . 1 . . . A 60 GLN HG2 . 19605 1 651 . 1 1 60 60 GLN HG3 H 1 1.748 0.020 . 1 . . . A 60 GLN HG3 . 19605 1 652 . 1 1 60 60 GLN C C 13 176.008 0.300 . 1 . . . A 60 GLN C . 19605 1 653 . 1 1 60 60 GLN CA C 13 52.612 0.300 . 1 . . . A 60 GLN CA . 19605 1 654 . 1 1 60 60 GLN CB C 13 28.887 0.300 . 1 . . . A 60 GLN CB . 19605 1 655 . 1 1 60 60 GLN CG C 13 32.855 0.300 . 1 . . . A 60 GLN CG . 19605 1 656 . 1 1 60 60 GLN N N 15 127.338 0.300 . 1 . . . A 60 GLN N . 19605 1 657 . 1 1 61 61 ILE H H 1 8.750 0.020 . 1 . . . A 61 ILE H . 19605 1 658 . 1 1 61 61 ILE HA H 1 5.045 0.020 . 1 . . . A 61 ILE HA . 19605 1 659 . 1 1 61 61 ILE HB H 1 1.184 0.020 . 1 . . . A 61 ILE HB . 19605 1 660 . 1 1 61 61 ILE HG21 H 1 0.475 0.020 . 1 . . . A 61 ILE HG21 . 19605 1 661 . 1 1 61 61 ILE HG22 H 1 0.475 0.020 . 1 . . . A 61 ILE HG22 . 19605 1 662 . 1 1 61 61 ILE HG23 H 1 0.475 0.020 . 1 . . . A 61 ILE HG23 . 19605 1 663 . 1 1 61 61 ILE C C 13 173.392 0.300 . 1 . . . A 61 ILE C . 19605 1 664 . 1 1 61 61 ILE CA C 13 57.572 0.300 . 1 . . . A 61 ILE CA . 19605 1 665 . 1 1 61 61 ILE CB C 13 41.977 0.300 . 1 . . . A 61 ILE CB . 19605 1 666 . 1 1 61 61 ILE CG1 C 13 24.754 0.300 . 1 . . . A 61 ILE CG1 . 19605 1 667 . 1 1 61 61 ILE CG2 C 13 17.397 0.300 . 1 . . . A 61 ILE CG2 . 19605 1 668 . 1 1 61 61 ILE CD1 C 13 13.512 0.300 . 1 . . . A 61 ILE CD1 . 19605 1 669 . 1 1 61 61 ILE N N 15 120.103 0.300 . 1 . . . A 61 ILE N . 19605 1 670 . 1 1 62 62 SER H H 1 8.343 0.020 . 1 . . . A 62 SER H . 19605 1 671 . 1 1 62 62 SER HA H 1 4.438 0.020 . 1 . . . A 62 SER HA . 19605 1 672 . 1 1 62 62 SER HB2 H 1 3.799 0.020 . 2 . . . A 62 SER HB2 . 19605 1 673 . 1 1 62 62 SER HB3 H 1 3.472 0.020 . 2 . . . A 62 SER HB3 . 19605 1 674 . 1 1 62 62 SER C C 13 177.140 0.300 . 1 . . . A 62 SER C . 19605 1 675 . 1 1 62 62 SER CA C 13 57.035 0.300 . 1 . . . A 62 SER CA . 19605 1 676 . 1 1 62 62 SER CB C 13 62.830 0.300 . 1 . . . A 62 SER CB . 19605 1 677 . 1 1 62 62 SER N N 15 116.310 0.300 . 1 . . . A 62 SER N . 19605 1 678 . 1 1 63 63 ASN H H 1 8.805 0.020 . 1 . . . A 63 ASN H . 19605 1 679 . 1 1 63 63 ASN HA H 1 4.577 0.020 . 1 . . . A 63 ASN HA . 19605 1 680 . 1 1 63 63 ASN HB2 H 1 2.773 0.020 . 2 . . . A 63 ASN HB2 . 19605 1 681 . 1 1 63 63 ASN HB3 H 1 2.423 0.020 . 2 . . . A 63 ASN HB3 . 19605 1 682 . 1 1 63 63 ASN C C 13 176.645 0.300 . 1 . . . A 63 ASN C . 19605 1 683 . 1 1 63 63 ASN CA C 13 52.742 0.300 . 1 . . . A 63 ASN CA . 19605 1 684 . 1 1 63 63 ASN CB C 13 39.105 0.300 . 1 . . . A 63 ASN CB . 19605 1 685 . 1 1 63 63 ASN N N 15 128.919 0.300 . 1 . . . A 63 ASN N . 19605 1 686 . 1 1 64 64 GLY H H 1 8.676 0.020 . 1 . . . A 64 GLY H . 19605 1 687 . 1 1 64 64 GLY HA2 H 1 4.000 0.020 . 2 . . . A 64 GLY HA2 . 19605 1 688 . 1 1 64 64 GLY HA3 H 1 3.894 0.020 . 2 . . . A 64 GLY HA3 . 19605 1 689 . 1 1 64 64 GLY C C 13 173.227 0.300 . 1 . . . A 64 GLY C . 19605 1 690 . 1 1 64 64 GLY CA C 13 46.052 0.300 . 1 . . . A 64 GLY CA . 19605 1 691 . 1 1 64 64 GLY N N 15 111.519 0.300 . 1 . . . A 64 GLY N . 19605 1 692 . 1 1 65 65 ILE H H 1 7.666 0.020 . 1 . . . A 65 ILE H . 19605 1 693 . 1 1 65 65 ILE HA H 1 3.838 0.020 . 1 . . . A 65 ILE HA . 19605 1 694 . 1 1 65 65 ILE HB H 1 1.592 0.020 . 1 . . . A 65 ILE HB . 19605 1 695 . 1 1 65 65 ILE HG12 H 1 1.119 0.020 . 2 . . . A 65 ILE HG12 . 19605 1 696 . 1 1 65 65 ILE HG13 H 1 0.868 0.020 . 2 . . . A 65 ILE HG13 . 19605 1 697 . 1 1 65 65 ILE HG21 H 1 0.880 0.020 . 1 . . . A 65 ILE HG21 . 19605 1 698 . 1 1 65 65 ILE HG22 H 1 0.880 0.020 . 1 . . . A 65 ILE HG22 . 19605 1 699 . 1 1 65 65 ILE HG23 H 1 0.880 0.020 . 1 . . . A 65 ILE HG23 . 19605 1 700 . 1 1 65 65 ILE HD11 H 1 0.614 0.020 . 1 . . . A 65 ILE HD11 . 19605 1 701 . 1 1 65 65 ILE HD12 H 1 0.614 0.020 . 1 . . . A 65 ILE HD12 . 19605 1 702 . 1 1 65 65 ILE HD13 H 1 0.614 0.020 . 1 . . . A 65 ILE HD13 . 19605 1 703 . 1 1 65 65 ILE CA C 13 63.020 0.300 . 1 . . . A 65 ILE CA . 19605 1 704 . 1 1 65 65 ILE CB C 13 39.448 0.300 . 1 . . . A 65 ILE CB . 19605 1 705 . 1 1 65 65 ILE CG1 C 13 26.903 0.300 . 1 . . . A 65 ILE CG1 . 19605 1 706 . 1 1 65 65 ILE CG2 C 13 17.149 0.300 . 1 . . . A 65 ILE CG2 . 19605 1 707 . 1 1 65 65 ILE CD1 C 13 13.099 0.300 . 1 . . . A 65 ILE CD1 . 19605 1 708 . 1 1 65 65 ILE N N 15 126.251 0.300 . 1 . . . A 65 ILE N . 19605 1 stop_ save_