data_17196 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17196 _Entry.Title ; Solution structure of the putative copper-ion-binding protein from Bacillus anthracis str. Ames ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2010-09-16 _Entry.Accession_date 2010-09-16 _Entry.Last_release_date 2012-08-01 _Entry.Original_release_date 2012-08-01 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.13 _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 Yongbo Zhang . . . 17196 2 James Winsor . . . 17196 3 Ievgeniia Dubrovska . . . 17196 4 Wayne Anderson . . . 17196 5 Ishwar Radhakrishnan . . . 17196 6 CSGID CSGID . . . 17196 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 CSGID 'Midwest Center for Structural Genomics' . 17196 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID Protein . 17196 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 17196 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 290 17196 '15N chemical shifts' 73 17196 '1H chemical shifts' 483 17196 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2012-08-01 2010-09-16 original author . 17196 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2L3M 'BMRB Entry Tracking System' 17196 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 17196 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title 'To be published' _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Not known' _Citation.Journal_name_full . _Citation.Journal_volume . _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 . _Citation.Page_last . _Citation.Year . _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 Yongbo Zhang . . . 17196 1 2 James Winsor . . . 17196 1 3 Ievgeniia Dubrovska . . . 17196 1 4 Wayne Anderson . . . 17196 1 5 Ishwar Radhakrishnan . . . 17196 1 6 CSGID CSGID . . . 17196 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17196 _Assembly.ID 1 _Assembly.Name 'Cu-binding protein' _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 'Cu-binding protein' 1 $entity A . yes native no no . . . 17196 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 17196 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Cu-binding protein' _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 ; SNAMEQLTLQVEGMSCGHCV NAIESSVKELNGVEQVKVQL AEGTVEVTIDSSVVTLKDIV AVIEDQGYDVQ ; _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 71 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not reported' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 7583.525 _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 2L3M . "Solution Structure Of The Putative Copper-Ion-Binding Protein From Bacillus Anthracis Str. Ames" . . . . . 100.00 71 100.00 100.00 4.06e-40 . . . . 17196 1 2 no DBJ BAL19353 . "copper-ion-binding protein [Bacillus cereus NC7401]" . . . . . 95.77 68 98.53 98.53 3.21e-37 . . . . 17196 1 3 no DBJ BAR75482 . "copper chaperone CopZ [Bacillus anthracis]" . . . . . 95.77 68 100.00 100.00 9.60e-38 . . . . 17196 1 4 no DBJ BAR82899 . "COP associated protein [Bacillus thuringiensis serovar tolworthi]" . . . . . 95.77 68 98.53 98.53 3.21e-37 . . . . 17196 1 5 no DBJ GAE99237 . "copper(I) chaperone copz [Bacillus anthracis CZC5]" . . . . . 95.77 68 100.00 100.00 9.60e-38 . . . . 17196 1 6 no DBJ GAO60688 . "copper-ion-binding protein [Bacillus anthracis]" . . . . . 95.77 68 100.00 100.00 9.60e-38 . . . . 17196 1 7 no EMBL CCW06190 . "copper-ion-binding protein [Bacillus sp. GeD10]" . . . . . 95.77 68 98.53 98.53 3.21e-37 . . . . 17196 1 8 no EMBL CDN37228 . "unnamed protein product [Bacillus thuringiensis DB27]" . . . . . 95.77 68 97.06 97.06 3.58e-36 . . . . 17196 1 9 no EMBL CGF80291 . "lead%2C cadmium%2C zinc and mercury transporting ATPase [Streptococcus pneumoniae]" . . . . . 95.77 68 98.53 98.53 3.21e-37 . . . . 17196 1 10 no EMBL CGG45637 . "lead%2C cadmium%2C zinc and mercury transporting ATPase [Streptococcus pneumoniae]" . . . . . 95.77 68 98.53 98.53 3.21e-37 . . . . 17196 1 11 no EMBL CIZ75704 . "lead%2C cadmium%2C zinc and mercury transporting ATPase [Streptococcus pneumoniae]" . . . . . 95.77 68 98.53 98.53 3.21e-37 . . . . 17196 1 12 no GB AAP10657 . "COP associated protein [Bacillus cereus ATCC 14579]" . . . . . 95.77 68 98.53 98.53 3.21e-37 . . . . 17196 1 13 no GB AAP27596 . "copper-ion-binding protein [Bacillus anthracis str. Ames]" . . . . . 95.77 68 100.00 100.00 9.60e-38 . . . . 17196 1 14 no GB AAS42664 . "copper-ion-binding protein [Bacillus cereus ATCC 10987]" . . . . . 95.77 68 98.53 98.53 6.29e-37 . . . . 17196 1 15 no GB AAT32973 . "copper-ion-binding protein [Bacillus anthracis str. 'Ames Ancestor']" . . . . . 95.77 68 100.00 100.00 9.60e-38 . . . . 17196 1 16 no GB AAT55880 . "copper-ion-binding protein [Bacillus anthracis str. Sterne]" . . . . . 95.77 68 100.00 100.00 9.60e-38 . . . . 17196 1 17 no REF NP_833456 . "COP associated protein [Bacillus cereus ATCC 14579]" . . . . . 95.77 68 98.53 98.53 3.21e-37 . . . . 17196 1 18 no REF NP_846110 . "copper chaperone CopZ [Bacillus anthracis str. Ames]" . . . . . 95.77 68 100.00 100.00 9.60e-38 . . . . 17196 1 19 no REF WP_000436970 . "copper chaperone CopZ [Bacillus thuringiensis]" . . . . . 95.77 68 97.06 98.53 7.02e-36 . . . . 17196 1 20 no REF WP_000436971 . "copper chaperone CopZ [Bacillus thuringiensis]" . . . . . 95.77 68 98.53 98.53 7.49e-37 . . . . 17196 1 21 no REF WP_000436972 . "copper chaperone CopZ [Bacillus thuringiensis]" . . . . . 95.77 68 97.06 98.53 7.02e-37 . . . . 17196 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 . SER . 17196 1 2 . ASN . 17196 1 3 . ALA . 17196 1 4 . MET . 17196 1 5 . GLU . 17196 1 6 . GLN . 17196 1 7 . LEU . 17196 1 8 . THR . 17196 1 9 . LEU . 17196 1 10 . GLN . 17196 1 11 . VAL . 17196 1 12 . GLU . 17196 1 13 . GLY . 17196 1 14 . MET . 17196 1 15 . SER . 17196 1 16 . CYS . 17196 1 17 . GLY . 17196 1 18 . HIS . 17196 1 19 . CYS . 17196 1 20 . VAL . 17196 1 21 . ASN . 17196 1 22 . ALA . 17196 1 23 . ILE . 17196 1 24 . GLU . 17196 1 25 . SER . 17196 1 26 . SER . 17196 1 27 . VAL . 17196 1 28 . LYS . 17196 1 29 . GLU . 17196 1 30 . LEU . 17196 1 31 . ASN . 17196 1 32 . GLY . 17196 1 33 . VAL . 17196 1 34 . GLU . 17196 1 35 . GLN . 17196 1 36 . VAL . 17196 1 37 . LYS . 17196 1 38 . VAL . 17196 1 39 . GLN . 17196 1 40 . LEU . 17196 1 41 . ALA . 17196 1 42 . GLU . 17196 1 43 . GLY . 17196 1 44 . THR . 17196 1 45 . VAL . 17196 1 46 . GLU . 17196 1 47 . VAL . 17196 1 48 . THR . 17196 1 49 . ILE . 17196 1 50 . ASP . 17196 1 51 . SER . 17196 1 52 . SER . 17196 1 53 . VAL . 17196 1 54 . VAL . 17196 1 55 . THR . 17196 1 56 . LEU . 17196 1 57 . LYS . 17196 1 58 . ASP . 17196 1 59 . ILE . 17196 1 60 . VAL . 17196 1 61 . ALA . 17196 1 62 . VAL . 17196 1 63 . ILE . 17196 1 64 . GLU . 17196 1 65 . ASP . 17196 1 66 . GLN . 17196 1 67 . GLY . 17196 1 68 . TYR . 17196 1 69 . ASP . 17196 1 70 . VAL . 17196 1 71 . GLN . 17196 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 . SER 1 1 17196 1 . ASN 2 2 17196 1 . ALA 3 3 17196 1 . MET 4 4 17196 1 . GLU 5 5 17196 1 . GLN 6 6 17196 1 . LEU 7 7 17196 1 . THR 8 8 17196 1 . LEU 9 9 17196 1 . GLN 10 10 17196 1 . VAL 11 11 17196 1 . GLU 12 12 17196 1 . GLY 13 13 17196 1 . MET 14 14 17196 1 . SER 15 15 17196 1 . CYS 16 16 17196 1 . GLY 17 17 17196 1 . HIS 18 18 17196 1 . CYS 19 19 17196 1 . VAL 20 20 17196 1 . ASN 21 21 17196 1 . ALA 22 22 17196 1 . ILE 23 23 17196 1 . GLU 24 24 17196 1 . SER 25 25 17196 1 . SER 26 26 17196 1 . VAL 27 27 17196 1 . LYS 28 28 17196 1 . GLU 29 29 17196 1 . LEU 30 30 17196 1 . ASN 31 31 17196 1 . GLY 32 32 17196 1 . VAL 33 33 17196 1 . GLU 34 34 17196 1 . GLN 35 35 17196 1 . VAL 36 36 17196 1 . LYS 37 37 17196 1 . VAL 38 38 17196 1 . GLN 39 39 17196 1 . LEU 40 40 17196 1 . ALA 41 41 17196 1 . GLU 42 42 17196 1 . GLY 43 43 17196 1 . THR 44 44 17196 1 . VAL 45 45 17196 1 . GLU 46 46 17196 1 . VAL 47 47 17196 1 . THR 48 48 17196 1 . ILE 49 49 17196 1 . ASP 50 50 17196 1 . SER 51 51 17196 1 . SER 52 52 17196 1 . VAL 53 53 17196 1 . VAL 54 54 17196 1 . THR 55 55 17196 1 . LEU 56 56 17196 1 . LYS 57 57 17196 1 . ASP 58 58 17196 1 . ILE 59 59 17196 1 . VAL 60 60 17196 1 . ALA 61 61 17196 1 . VAL 62 62 17196 1 . ILE 63 63 17196 1 . GLU 64 64 17196 1 . ASP 65 65 17196 1 . GLN 66 66 17196 1 . GLY 67 67 17196 1 . TYR 68 68 17196 1 . ASP 69 69 17196 1 . VAL 70 70 17196 1 . GLN 71 71 17196 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 17196 _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 $entity . 1392 organism . 'Bacillus anthracis' Anthrax . . Bacteria . Bacillus anthracis . . . . . . . . . . . . . . . . . . 'Bacillus anthracis' . . 17196 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 17196 _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 $entity . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pMCSG7 . . . . . . 17196 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 17196 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 'Cu-binding protein' '[U-13C; U-15N]' . . 1 $entity . . 1.1 . . mM . . . . 17196 1 2 'potassium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 17196 1 3 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 17196 1 4 beta-mercaptoethanol 'natural abundance' . . . . . . 1 . . mM . . . . 17196 1 5 EDTA 'natural abundance' . . . . . . 1 . . mM . . . . 17196 1 6 'Protease Inhibitors' 'natural abundance' . . . . . . trace . . na . . . . 17196 1 7 'sodium azide' 'natural abundance' . . . . . . 1 . . mM . . . . 17196 1 8 H2O 'natural abundance' . . . . . . 90 . . % . . . . 17196 1 9 D2O 'natural abundance' . . . . . . 10 . . % . . . . 17196 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 17196 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% 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 'Cu-binding protein' '[U-13C; U-15N]' . . 1 $entity . . 0.9 . . mM . . . . 17196 2 2 'potassium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 17196 2 3 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 17196 2 4 beta-mercaptoethanol 'natural abundance' . . . . . . 1 . . mM . . . . 17196 2 5 EDTA 'natural abundance' . . . . . . 1 . . mM . . . . 17196 2 6 'Protease Inhibitors' 'natural abundance' . . . . . . trace . . na . . . . 17196 2 7 'sodium azide' 'natural abundance' . . . . . . 1 . . mM . . . . 17196 2 8 D2O 'natural abundance' . . . . . . 100 . . % . . . . 17196 2 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 17196 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.12 . M 17196 1 pH 6.9 . pH 17196 1 pressure 1 . atm 17196 1 temperature 288 . K 17196 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 17196 _Software.ID 1 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 17196 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 17196 1 stop_ save_ save_ARIA _Software.Sf_category software _Software.Sf_framecode ARIA _Software.Entry_ID 17196 _Software.ID 2 _Software.Name ARIA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Linge, O'Donoghue and Nilges' . . 17196 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 17196 2 stop_ save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 17196 _Software.ID 3 _Software.Name CNS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 17196 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 17196 3 'structure solution' 17196 3 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 17196 _Software.ID 4 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 17196 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 17196 4 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 17196 _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_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 17196 _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 . . . 17196 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 17196 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17196 1 2 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17196 1 3 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17196 1 4 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17196 1 5 '3D HCCH-TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17196 1 6 '3D 1H-13C NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17196 1 7 '3D HCCH-COSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17196 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 17196 _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 0.00 na indirect 0.251449530 . . . . . . . . . 17196 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 17196 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 17196 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 17196 _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 5 '3D HCCH-TOCSY' . . . 17196 1 6 '3D 1H-13C NOESY' . . . 17196 1 7 '3D HCCH-COSY' . . . 17196 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $NMRPipe . . 17196 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 SER HA H 1 4.539 0.002 . . . . . . 1 S HA . 17196 1 2 . 1 1 1 1 SER HB2 H 1 3.885 0.005 . . . . . . 1 S HB2 . 17196 1 3 . 1 1 1 1 SER HB3 H 1 3.844 0.000 . . . . . . 1 S HB3 . 17196 1 4 . 1 1 1 1 SER CA C 13 58.086 0.027 . . . . . . 1 S CA . 17196 1 5 . 1 1 1 1 SER CB C 13 64.030 0.036 . . . . . . 1 S CB . 17196 1 6 . 1 1 2 2 ASN HA H 1 4.706 0.002 . . . . . . 2 N HA . 17196 1 7 . 1 1 2 2 ASN HB2 H 1 2.834 0.012 . . . . . . 2 N HB2 . 17196 1 8 . 1 1 2 2 ASN HB3 H 1 2.750 0.002 . . . . . . 2 N HB3 . 17196 1 9 . 1 1 2 2 ASN HD21 H 1 7.777 0.000 . . . . . . 2 N HD21 . 17196 1 10 . 1 1 2 2 ASN HD22 H 1 6.921 0.000 . . . . . . 2 N HD22 . 17196 1 11 . 1 1 2 2 ASN C C 13 174.688 0.000 . . . . . . 2 N C . 17196 1 12 . 1 1 2 2 ASN CA C 13 53.195 0.044 . . . . . . 2 N CA . 17196 1 13 . 1 1 2 2 ASN CB C 13 38.897 0.067 . . . . . . 2 N CB . 17196 1 14 . 1 1 2 2 ASN ND2 N 15 113.507 0.002 . . . . . . 2 N ND2 . 17196 1 15 . 1 1 3 3 ALA H H 1 8.434 0.001 . 1 . . . . 3 A HN . 17196 1 16 . 1 1 3 3 ALA HA H 1 4.407 0.003 . . . . . . 3 A HA . 17196 1 17 . 1 1 3 3 ALA HB1 H 1 1.362 0.003 . . . . . . 3 A HB# . 17196 1 18 . 1 1 3 3 ALA HB2 H 1 1.362 0.003 . . . . . . 3 A HB# . 17196 1 19 . 1 1 3 3 ALA HB3 H 1 1.362 0.003 . . . . . . 3 A HB# . 17196 1 20 . 1 1 3 3 ALA C C 13 177.341 0.000 . . . . . . 3 A C . 17196 1 21 . 1 1 3 3 ALA CA C 13 52.067 0.033 . . . . . . 3 A CA . 17196 1 22 . 1 1 3 3 ALA CB C 13 19.108 0.014 . . . . . . 3 A CB . 17196 1 23 . 1 1 3 3 ALA N N 15 124.667 0.008 . . . . . . 3 A N . 17196 1 24 . 1 1 4 4 MET H H 1 8.148 0.001 . 1 . . . . 4 M HN . 17196 1 25 . 1 1 4 4 MET HA H 1 5.189 0.009 . . . . . . 4 M HA . 17196 1 26 . 1 1 4 4 MET HB2 H 1 1.964 0.011 . . . . . . 4 M HB2 . 17196 1 27 . 1 1 4 4 MET HB3 H 1 1.797 0.004 . . . . . . 4 M HB3 . 17196 1 28 . 1 1 4 4 MET HE1 H 1 1.914 0.001 . . . . . . 4 M HE# . 17196 1 29 . 1 1 4 4 MET HE2 H 1 1.914 0.001 . . . . . . 4 M HE# . 17196 1 30 . 1 1 4 4 MET HE3 H 1 1.914 0.001 . . . . . . 4 M HE# . 17196 1 31 . 1 1 4 4 MET HG2 H 1 2.643 0.002 . . . . . . 4 M HG2 . 17196 1 32 . 1 1 4 4 MET HG3 H 1 2.456 0.003 . . . . . . 4 M HG3 . 17196 1 33 . 1 1 4 4 MET C C 13 176.763 0.000 . . . . . . 4 M C . 17196 1 34 . 1 1 4 4 MET CA C 13 54.359 0.027 . . . . . . 4 M CA . 17196 1 35 . 1 1 4 4 MET CB C 13 32.263 0.138 . . . . . . 4 M CB . 17196 1 36 . 1 1 4 4 MET CE C 13 16.919 0.015 . . . . . . 4 M CE . 17196 1 37 . 1 1 4 4 MET CG C 13 32.249 0.178 . . . . . . 4 M CG . 17196 1 38 . 1 1 4 4 MET N N 15 119.923 0.014 . . . . . . 4 M N . 17196 1 39 . 1 1 5 5 GLU H H 1 9.158 0.001 . 1 . . . . 5 E HN . 17196 1 40 . 1 1 5 5 GLU HA H 1 4.630 0.003 . . . . . . 5 E HA . 17196 1 41 . 1 1 5 5 GLU HB2 H 1 1.990 0.003 . . . . . . 5 E HB2 . 17196 1 42 . 1 1 5 5 GLU HB3 H 1 1.830 0.002 . . . . . . 5 E HB3 . 17196 1 43 . 1 1 5 5 GLU HG2 H 1 2.189 0.008 . . . . . . 5 E HG2 . 17196 1 44 . 1 1 5 5 GLU HG3 H 1 1.989 0.001 . . . . . . 5 E HG3 . 17196 1 45 . 1 1 5 5 GLU C C 13 174.041 0.000 . . . . . . 5 E C . 17196 1 46 . 1 1 5 5 GLU CA C 13 55.254 0.120 . . . . . . 5 E CA . 17196 1 47 . 1 1 5 5 GLU CB C 13 33.450 0.035 . . . . . . 5 E CB . 17196 1 48 . 1 1 5 5 GLU CG C 13 36.346 0.039 . . . . . . 5 E CG . 17196 1 49 . 1 1 5 5 GLU N N 15 123.184 0.005 . . . . . . 5 E N . 17196 1 50 . 1 1 6 6 GLN H H 1 8.618 0.002 . 1 . . . . 6 Q HN . 17196 1 51 . 1 1 6 6 GLN HA H 1 5.184 0.003 . . . . . . 6 Q HA . 17196 1 52 . 1 1 6 6 GLN HB2 H 1 1.987 0.006 . . . . . . 6 Q HB2 . 17196 1 53 . 1 1 6 6 GLN HB3 H 1 1.887 0.007 . . . . . . 6 Q HB3 . 17196 1 54 . 1 1 6 6 GLN HE21 H 1 7.321 0.002 . . . . . . 6 Q HE21 . 17196 1 55 . 1 1 6 6 GLN HE22 H 1 6.694 0.003 . . . . . . 6 Q HE22 . 17196 1 56 . 1 1 6 6 GLN HG2 H 1 2.205 0.012 . . . . . . 6 Q HG2 . 17196 1 57 . 1 1 6 6 GLN HG3 H 1 1.996 0.002 . . . . . . 6 Q HG3 . 17196 1 58 . 1 1 6 6 GLN C C 13 175.333 0.000 . . . . . . 6 Q C . 17196 1 59 . 1 1 6 6 GLN CA C 13 54.634 0.009 . . . . . . 6 Q CA . 17196 1 60 . 1 1 6 6 GLN CB C 13 30.543 0.040 . . . . . . 6 Q CB . 17196 1 61 . 1 1 6 6 GLN CG C 13 34.123 0.022 . . . . . . 6 Q CG . 17196 1 62 . 1 1 6 6 GLN N N 15 122.353 0.017 . . . . . . 6 Q N . 17196 1 63 . 1 1 6 6 GLN NE2 N 15 112.229 0.002 . . . . . . 6 Q NE2 . 17196 1 64 . 1 1 7 7 LEU H H 1 9.256 0.002 . 1 . . . . 7 L HN . 17196 1 65 . 1 1 7 7 LEU HA H 1 4.850 0.007 . . . . . . 7 L HA . 17196 1 66 . 1 1 7 7 LEU HB2 H 1 1.600 0.011 . . . . . . 7 L HB2 . 17196 1 67 . 1 1 7 7 LEU HB3 H 1 1.400 0.004 . . . . . . 7 L HB3 . 17196 1 68 . 1 1 7 7 LEU HD11 H 1 0.794 0.003 . . . . . . 7 L HD1# . 17196 1 69 . 1 1 7 7 LEU HD12 H 1 0.794 0.003 . . . . . . 7 L HD1# . 17196 1 70 . 1 1 7 7 LEU HD13 H 1 0.794 0.003 . . . . . . 7 L HD1# . 17196 1 71 . 1 1 7 7 LEU HD21 H 1 0.867 0.001 . . . . . . 7 L HD2# . 17196 1 72 . 1 1 7 7 LEU HD22 H 1 0.867 0.001 . . . . . . 7 L HD2# . 17196 1 73 . 1 1 7 7 LEU HD23 H 1 0.867 0.001 . . . . . . 7 L HD2# . 17196 1 74 . 1 1 7 7 LEU HG H 1 0.788 0.000 . . . . . . 7 L HG . 17196 1 75 . 1 1 7 7 LEU C C 13 176.113 0.000 . . . . . . 7 L C . 17196 1 76 . 1 1 7 7 LEU CA C 13 53.503 0.147 . . . . . . 7 L CA . 17196 1 77 . 1 1 7 7 LEU CB C 13 45.012 0.062 . . . . . . 7 L CB . 17196 1 78 . 1 1 7 7 LEU CD1 C 13 26.064 0.000 . . . . . . 7 L CD1 . 17196 1 79 . 1 1 7 7 LEU CD2 C 13 23.902 0.042 . . . . . . 7 L CD2 . 17196 1 80 . 1 1 7 7 LEU CG C 13 27.157 0.008 . . . . . . 7 L CG . 17196 1 81 . 1 1 7 7 LEU N N 15 126.260 0.011 . . . . . . 7 L N . 17196 1 82 . 1 1 8 8 THR H H 1 8.801 0.001 . 1 . . . . 8 T HN . 17196 1 83 . 1 1 8 8 THR HA H 1 4.852 0.010 . . . . . . 8 T HA . 17196 1 84 . 1 1 8 8 THR HB H 1 3.868 0.005 . . . . . . 8 T HB . 17196 1 85 . 1 1 8 8 THR HG21 H 1 1.080 0.002 . . . . . . 8 T HG2# . 17196 1 86 . 1 1 8 8 THR HG22 H 1 1.080 0.002 . . . . . . 8 T HG2# . 17196 1 87 . 1 1 8 8 THR HG23 H 1 1.080 0.002 . . . . . . 8 T HG2# . 17196 1 88 . 1 1 8 8 THR C C 13 173.229 0.000 . . . . . . 8 T C . 17196 1 89 . 1 1 8 8 THR CA C 13 62.303 0.019 . . . . . . 8 T CA . 17196 1 90 . 1 1 8 8 THR CB C 13 70.019 0.004 . . . . . . 8 T CB . 17196 1 91 . 1 1 8 8 THR CG2 C 13 21.688 0.054 . . . . . . 8 T CG2 . 17196 1 92 . 1 1 8 8 THR N N 15 118.550 0.008 . . . . . . 8 T N . 17196 1 93 . 1 1 9 9 LEU H H 1 9.291 0.001 . 1 . . . . 9 L HN . 17196 1 94 . 1 1 9 9 LEU HA H 1 4.859 0.003 . . . . . . 9 L HA . 17196 1 95 . 1 1 9 9 LEU HB2 H 1 1.565 0.010 . . . . . . 9 L HB2 . 17196 1 96 . 1 1 9 9 LEU HB3 H 1 1.249 0.007 . . . . . . 9 L HB3 . 17196 1 97 . 1 1 9 9 LEU HD11 H 1 0.632 0.001 . . . . . . 9 L HD1# . 17196 1 98 . 1 1 9 9 LEU HD12 H 1 0.632 0.001 . . . . . . 9 L HD1# . 17196 1 99 . 1 1 9 9 LEU HD13 H 1 0.632 0.001 . . . . . . 9 L HD1# . 17196 1 100 . 1 1 9 9 LEU HD21 H 1 0.703 0.002 . . . . . . 9 L HD2# . 17196 1 101 . 1 1 9 9 LEU HD22 H 1 0.703 0.002 . . . . . . 9 L HD2# . 17196 1 102 . 1 1 9 9 LEU HD23 H 1 0.703 0.002 . . . . . . 9 L HD2# . 17196 1 103 . 1 1 9 9 LEU HG H 1 0.633 0.001 . . . . . . 9 L HG . 17196 1 104 . 1 1 9 9 LEU C C 13 175.334 0.000 . . . . . . 9 L C . 17196 1 105 . 1 1 9 9 LEU CA C 13 53.300 0.104 . . . . . . 9 L CA . 17196 1 106 . 1 1 9 9 LEU CB C 13 43.679 0.092 . . . . . . 9 L CB . 17196 1 107 . 1 1 9 9 LEU CD1 C 13 25.836 0.034 . . . . . . 9 L CD1 . 17196 1 108 . 1 1 9 9 LEU CD2 C 13 25.019 0.024 . . . . . . 9 L CD2 . 17196 1 109 . 1 1 9 9 LEU CG C 13 27.865 0.053 . . . . . . 9 L CG . 17196 1 110 . 1 1 9 9 LEU N N 15 127.442 0.009 . . . . . . 9 L N . 17196 1 111 . 1 1 10 10 GLN H H 1 9.031 0.003 . 1 . . . . 10 Q HN . 17196 1 112 . 1 1 10 10 GLN HA H 1 4.707 0.005 . . . . . . 10 Q HA . 17196 1 113 . 1 1 10 10 GLN HB2 H 1 2.121 0.000 . . . . . . 10 Q HB2 . 17196 1 114 . 1 1 10 10 GLN HB3 H 1 1.946 0.003 . . . . . . 10 Q HB3 . 17196 1 115 . 1 1 10 10 GLN HE21 H 1 7.676 0.000 . . . . . . 10 Q HE21 . 17196 1 116 . 1 1 10 10 GLN HE22 H 1 6.772 0.000 . . . . . . 10 Q HE22 . 17196 1 117 . 1 1 10 10 GLN HG2 H 1 2.272 0.007 . . . . . . 10 Q HG2 . 17196 1 118 . 1 1 10 10 GLN HG3 H 1 2.273 0.000 . . . . . . 10 Q HG3 . 17196 1 119 . 1 1 10 10 GLN C C 13 174.707 0.000 . . . . . . 10 Q C . 17196 1 120 . 1 1 10 10 GLN CA C 13 55.289 0.055 . . . . . . 10 Q CA . 17196 1 121 . 1 1 10 10 GLN CB C 13 29.495 0.191 . . . . . . 10 Q CB . 17196 1 122 . 1 1 10 10 GLN CG C 13 33.848 0.016 . . . . . . 10 Q CG . 17196 1 123 . 1 1 10 10 GLN N N 15 123.660 0.007 . . . . . . 10 Q N . 17196 1 124 . 1 1 10 10 GLN NE2 N 15 112.540 0.002 . . . . . . 10 Q NE2 . 17196 1 125 . 1 1 11 11 VAL H H 1 8.522 0.001 . 1 . . . . 11 V HN . 17196 1 126 . 1 1 11 11 VAL HA H 1 4.763 0.003 . . . . . . 11 V HA . 17196 1 127 . 1 1 11 11 VAL HB H 1 1.792 0.044 . . . . . . 11 V HB . 17196 1 128 . 1 1 11 11 VAL HG11 H 1 0.644 0.003 . . . . . . 11 V HG1# . 17196 1 129 . 1 1 11 11 VAL HG12 H 1 0.644 0.003 . . . . . . 11 V HG1# . 17196 1 130 . 1 1 11 11 VAL HG13 H 1 0.644 0.003 . . . . . . 11 V HG1# . 17196 1 131 . 1 1 11 11 VAL HG21 H 1 0.709 0.002 . . . . . . 11 V HG2# . 17196 1 132 . 1 1 11 11 VAL HG22 H 1 0.709 0.002 . . . . . . 11 V HG2# . 17196 1 133 . 1 1 11 11 VAL HG23 H 1 0.709 0.002 . . . . . . 11 V HG2# . 17196 1 134 . 1 1 11 11 VAL C C 13 174.975 0.000 . . . . . . 11 V C . 17196 1 135 . 1 1 11 11 VAL CA C 13 61.021 0.160 . . . . . . 11 V CA . 17196 1 136 . 1 1 11 11 VAL CB C 13 34.737 0.094 . . . . . . 11 V CB . 17196 1 137 . 1 1 11 11 VAL CG1 C 13 22.534 0.022 . . . . . . 11 V CG1 . 17196 1 138 . 1 1 11 11 VAL CG2 C 13 21.924 0.083 . . . . . . 11 V CG2 . 17196 1 139 . 1 1 11 11 VAL N N 15 126.367 0.010 . . . . . . 11 V N . 17196 1 140 . 1 1 12 12 GLU H H 1 9.280 0.001 . 1 . . . . 12 E HN . 17196 1 141 . 1 1 12 12 GLU HA H 1 4.626 0.000 . . . . . . 12 E HA . 17196 1 142 . 1 1 12 12 GLU HB2 H 1 2.152 0.000 . . . . . . 12 E HB2 . 17196 1 143 . 1 1 12 12 GLU HB3 H 1 1.965 0.005 . . . . . . 12 E HB3 . 17196 1 144 . 1 1 12 12 GLU HG2 H 1 2.276 0.000 . . . . . . 12 E HG2 . 17196 1 145 . 1 1 12 12 GLU C C 13 176.391 0.000 . . . . . . 12 E C . 17196 1 146 . 1 1 12 12 GLU CA C 13 55.435 0.014 . . . . . . 12 E CA . 17196 1 147 . 1 1 12 12 GLU CB C 13 32.296 0.116 . . . . . . 12 E CB . 17196 1 148 . 1 1 12 12 GLU CG C 13 36.541 0.000 . . . . . . 12 E CG . 17196 1 149 . 1 1 12 12 GLU N N 15 128.257 0.011 . . . . . . 12 E N . 17196 1 150 . 1 1 13 13 GLY H H 1 8.566 0.001 . 1 . . . . 13 G HN . 17196 1 151 . 1 1 13 13 GLY HA2 H 1 3.741 0.000 . . . . . . 13 G HA1 . 17196 1 152 . 1 1 13 13 GLY HA3 H 1 4.606 0.000 . . . . . . 13 G HA2 . 17196 1 153 . 1 1 13 13 GLY C C 13 175.575 0.000 . . . . . . 13 G C . 17196 1 154 . 1 1 13 13 GLY CA C 13 45.115 0.013 . . . . . . 13 G CA . 17196 1 155 . 1 1 13 13 GLY N N 15 109.042 0.010 . . . . . . 13 G N . 17196 1 156 . 1 1 14 14 MET H H 1 8.887 0.002 . 1 . . . . 14 M HN . 17196 1 157 . 1 1 14 14 MET HA H 1 5.043 0.035 . . . . . . 14 M HA . 17196 1 158 . 1 1 14 14 MET HB2 H 1 2.311 0.000 . . . . . . 14 M HB2 . 17196 1 159 . 1 1 14 14 MET HB3 H 1 1.435 0.005 . . . . . . 14 M HB3 . 17196 1 160 . 1 1 14 14 MET HE1 H 1 1.767 0.009 . . . . . . 14 M HE# . 17196 1 161 . 1 1 14 14 MET HE2 H 1 1.767 0.009 . . . . . . 14 M HE# . 17196 1 162 . 1 1 14 14 MET HE3 H 1 1.767 0.009 . . . . . . 14 M HE# . 17196 1 163 . 1 1 14 14 MET HG2 H 1 2.055 0.000 . . . . . . 14 M HG2 . 17196 1 164 . 1 1 14 14 MET HG3 H 1 2.051 0.000 . . . . . . 14 M HG3 . 17196 1 165 . 1 1 14 14 MET CA C 13 56.268 0.000 . . . . . . 14 M CA . 17196 1 166 . 1 1 14 14 MET CB C 13 34.143 0.038 . . . . . . 14 M CB . 17196 1 167 . 1 1 14 14 MET CE C 13 15.844 0.144 . . . . . . 14 M CE . 17196 1 168 . 1 1 14 14 MET N N 15 121.193 0.023 . . . . . . 14 M N . 17196 1 169 . 1 1 15 15 SER HA H 1 4.710 0.000 . . . . . . 15 S HA . 17196 1 170 . 1 1 15 15 SER HB2 H 1 3.927 0.000 . . . . . . 15 S HB2 . 17196 1 171 . 1 1 15 15 SER HB3 H 1 3.772 0.000 . . . . . . 15 S HB3 . 17196 1 172 . 1 1 15 15 SER C C 13 174.168 0.000 . . . . . . 15 S C . 17196 1 173 . 1 1 15 15 SER CA C 13 59.358 0.000 . . . . . . 15 S CA . 17196 1 174 . 1 1 15 15 SER CB C 13 66.330 0.000 . . . . . . 15 S CB . 17196 1 175 . 1 1 16 16 CYS H H 1 8.631 0.002 . 1 . . . . 16 C HN . 17196 1 176 . 1 1 16 16 CYS HA H 1 4.321 0.000 . . . . . . 16 C HA . 17196 1 177 . 1 1 16 16 CYS HB2 H 1 1.946 0.000 . . . . . . 16 C HB2 . 17196 1 178 . 1 1 16 16 CYS HB3 H 1 1.867 0.000 . . . . . . 16 C HB3 . 17196 1 179 . 1 1 16 16 CYS CA C 13 57.486 0.000 . . . . . . 16 C CA . 17196 1 180 . 1 1 16 16 CYS CB C 13 31.063 0.000 . . . . . . 16 C CB . 17196 1 181 . 1 1 16 16 CYS N N 15 120.499 0.023 . . . . . . 16 C N . 17196 1 182 . 1 1 17 17 GLY H H 1 8.526 0.002 . 1 . . . . 17 G HN . 17196 1 183 . 1 1 17 17 GLY HA2 H 1 3.867 0.004 . . . . . . 17 G HA1 . 17196 1 184 . 1 1 17 17 GLY HA3 H 1 4.345 0.003 . . . . . . 17 G HA2 . 17196 1 185 . 1 1 17 17 GLY CA C 13 45.724 0.025 . . . . . . 17 G CA . 17196 1 186 . 1 1 17 17 GLY N N 15 113.230 0.019 . . . . . . 17 G N . 17196 1 187 . 1 1 18 18 HIS HA H 1 4.645 0.072 . . . . . . 18 H HA . 17196 1 188 . 1 1 18 18 HIS HB2 H 1 3.287 0.023 . . . . . . 18 H HB2 . 17196 1 189 . 1 1 18 18 HIS HB3 H 1 3.106 0.003 . . . . . . 18 H HB3 . 17196 1 190 . 1 1 18 18 HIS HE1 H 1 7.646 0.000 . . . . . . 18 H HE1 . 17196 1 191 . 1 1 18 18 HIS C C 13 177.950 0.000 . . . . . . 18 H C . 17196 1 192 . 1 1 18 18 HIS CA C 13 59.961 0.026 . . . . . . 18 H CA . 17196 1 193 . 1 1 18 18 HIS CB C 13 29.956 0.222 . . . . . . 18 H CB . 17196 1 194 . 1 1 18 18 HIS CE1 C 13 139.656 0.000 . . . . . . 18 H CE1 . 17196 1 195 . 1 1 19 19 CYS H H 1 7.843 0.003 . 1 . . . . 19 C HN . 17196 1 196 . 1 1 19 19 CYS HA H 1 4.104 0.000 . . . . . . 19 C HA . 17196 1 197 . 1 1 19 19 CYS HB2 H 1 3.284 0.000 . . . . . . 19 C HB2 . 17196 1 198 . 1 1 19 19 CYS HB3 H 1 2.769 0.000 . . . . . . 19 C HB3 . 17196 1 199 . 1 1 19 19 CYS C C 13 177.447 0.000 . . . . . . 19 C C . 17196 1 200 . 1 1 19 19 CYS CA C 13 62.772 0.002 . . . . . . 19 C CA . 17196 1 201 . 1 1 19 19 CYS CB C 13 28.767 0.012 . . . . . . 19 C CB . 17196 1 202 . 1 1 19 19 CYS N N 15 123.432 0.019 . . . . . . 19 C N . 17196 1 203 . 1 1 20 20 VAL H H 1 7.015 0.001 . 1 . . . . 20 V HN . 17196 1 204 . 1 1 20 20 VAL HA H 1 3.532 0.004 . . . . . . 20 V HA . 17196 1 205 . 1 1 20 20 VAL HB H 1 2.133 0.054 . . . . . . 20 V HB . 17196 1 206 . 1 1 20 20 VAL HG11 H 1 1.078 0.002 . . . . . . 20 V HG1# . 17196 1 207 . 1 1 20 20 VAL HG12 H 1 1.078 0.002 . . . . . . 20 V HG1# . 17196 1 208 . 1 1 20 20 VAL HG13 H 1 1.078 0.002 . . . . . . 20 V HG1# . 17196 1 209 . 1 1 20 20 VAL HG21 H 1 0.929 0.000 . . . . . . 20 V HG2# . 17196 1 210 . 1 1 20 20 VAL HG22 H 1 0.929 0.000 . . . . . . 20 V HG2# . 17196 1 211 . 1 1 20 20 VAL HG23 H 1 0.929 0.000 . . . . . . 20 V HG2# . 17196 1 212 . 1 1 20 20 VAL C C 13 177.404 0.000 . . . . . . 20 V C . 17196 1 213 . 1 1 20 20 VAL CA C 13 66.358 0.067 . . . . . . 20 V CA . 17196 1 214 . 1 1 20 20 VAL CB C 13 31.594 0.026 . . . . . . 20 V CB . 17196 1 215 . 1 1 20 20 VAL CG1 C 13 22.716 0.094 . . . . . . 20 V CG1 . 17196 1 216 . 1 1 20 20 VAL CG2 C 13 20.677 0.000 . . . . . . 20 V CG2 . 17196 1 217 . 1 1 20 20 VAL N N 15 116.655 0.016 . . . . . . 20 V N . 17196 1 218 . 1 1 21 21 ASN H H 1 7.834 0.001 . 1 . . . . 21 N HN . 17196 1 219 . 1 1 21 21 ASN HA H 1 4.483 0.028 . . . . . . 21 N HA . 17196 1 220 . 1 1 21 21 ASN HB2 H 1 2.799 0.001 . . . . . . 21 N HB2 . 17196 1 221 . 1 1 21 21 ASN HB3 H 1 2.777 0.000 . . . . . . 21 N HB3 . 17196 1 222 . 1 1 21 21 ASN HD21 H 1 7.810 0.000 . . . . . . 21 N HD21 . 17196 1 223 . 1 1 21 21 ASN HD22 H 1 6.931 0.000 . . . . . . 21 N HD22 . 17196 1 224 . 1 1 21 21 ASN C C 13 178.008 0.000 . . . . . . 21 N C . 17196 1 225 . 1 1 21 21 ASN CA C 13 56.127 0.094 . . . . . . 21 N CA . 17196 1 226 . 1 1 21 21 ASN CB C 13 38.526 0.134 . . . . . . 21 N CB . 17196 1 227 . 1 1 21 21 ASN N N 15 115.213 0.008 . . . . . . 21 N N . 17196 1 228 . 1 1 21 21 ASN ND2 N 15 113.021 0.001 . . . . . . 21 N ND2 . 17196 1 229 . 1 1 22 22 ALA H H 1 8.530 0.002 . 1 . . . . 22 A HN . 17196 1 230 . 1 1 22 22 ALA HA H 1 4.238 0.077 . . . . . . 22 A HA . 17196 1 231 . 1 1 22 22 ALA HB1 H 1 1.588 0.001 . . . . . . 22 A HB# . 17196 1 232 . 1 1 22 22 ALA HB2 H 1 1.588 0.001 . . . . . . 22 A HB# . 17196 1 233 . 1 1 22 22 ALA HB3 H 1 1.588 0.001 . . . . . . 22 A HB# . 17196 1 234 . 1 1 22 22 ALA C C 13 170.883 0.000 . . . . . . 22 A C . 17196 1 235 . 1 1 22 22 ALA CA C 13 55.075 0.371 . . . . . . 22 A CA . 17196 1 236 . 1 1 22 22 ALA CB C 13 18.277 0.062 . . . . . . 22 A CB . 17196 1 237 . 1 1 22 22 ALA N N 15 123.906 0.008 . . . . . . 22 A N . 17196 1 238 . 1 1 23 23 ILE H H 1 8.265 0.001 . 1 . . . . 23 I HN . 17196 1 239 . 1 1 23 23 ILE HA H 1 3.442 0.022 . . . . . . 23 I HA . 17196 1 240 . 1 1 23 23 ILE HB H 1 1.726 0.030 . . . . . . 23 I HB . 17196 1 241 . 1 1 23 23 ILE HD11 H 1 0.151 0.003 . . . . . . 23 I HD1# . 17196 1 242 . 1 1 23 23 ILE HD12 H 1 0.151 0.003 . . . . . . 23 I HD1# . 17196 1 243 . 1 1 23 23 ILE HD13 H 1 0.151 0.003 . . . . . . 23 I HD1# . 17196 1 244 . 1 1 23 23 ILE HG12 H 1 1.600 0.002 . . . . . . 23 I HG12 . 17196 1 245 . 1 1 23 23 ILE HG13 H 1 1.597 0.000 . . . . . . 23 I HG13 . 17196 1 246 . 1 1 23 23 ILE HG21 H 1 0.568 0.007 . . . . . . 23 I HG2# . 17196 1 247 . 1 1 23 23 ILE HG22 H 1 0.568 0.007 . . . . . . 23 I HG2# . 17196 1 248 . 1 1 23 23 ILE HG23 H 1 0.568 0.007 . . . . . . 23 I HG2# . 17196 1 249 . 1 1 23 23 ILE C C 13 176.899 0.000 . . . . . . 23 I C . 17196 1 250 . 1 1 23 23 ILE CA C 13 65.775 0.140 . . . . . . 23 I CA . 17196 1 251 . 1 1 23 23 ILE CB C 13 38.113 0.076 . . . . . . 23 I CB . 17196 1 252 . 1 1 23 23 ILE CD1 C 13 13.198 0.043 . . . . . . 23 I CD1 . 17196 1 253 . 1 1 23 23 ILE CG1 C 13 30.338 0.000 . . . . . . 23 I CG1 . 17196 1 254 . 1 1 23 23 ILE CG2 C 13 17.059 0.233 . . . . . . 23 I CG2 . 17196 1 255 . 1 1 23 23 ILE N N 15 119.109 0.007 . . . . . . 23 I N . 17196 1 256 . 1 1 24 24 GLU H H 1 8.597 0.001 . 1 . . . . 24 E HN . 17196 1 257 . 1 1 24 24 GLU HA H 1 3.579 0.024 . . . . . . 24 E HA . 17196 1 258 . 1 1 24 24 GLU HB2 H 1 2.079 0.018 . . . . . . 24 E HB2 . 17196 1 259 . 1 1 24 24 GLU HB3 H 1 1.958 0.032 . . . . . . 24 E HB3 . 17196 1 260 . 1 1 24 24 GLU HG2 H 1 2.409 0.000 . . . . . . 24 E HG2 . 17196 1 261 . 1 1 24 24 GLU C C 13 178.781 0.000 . . . . . . 24 E C . 17196 1 262 . 1 1 24 24 GLU CA C 13 60.669 0.155 . . . . . . 24 E CA . 17196 1 263 . 1 1 24 24 GLU CB C 13 29.386 0.221 . . . . . . 24 E CB . 17196 1 264 . 1 1 24 24 GLU CG C 13 38.318 0.000 . . . . . . 24 E CG . 17196 1 265 . 1 1 24 24 GLU N N 15 116.991 0.011 . . . . . . 24 E N . 17196 1 266 . 1 1 25 25 SER H H 1 8.209 0.001 . 1 . . . . 25 S HN . 17196 1 267 . 1 1 25 25 SER HA H 1 4.051 0.007 . . . . . . 25 S HA . 17196 1 268 . 1 1 25 25 SER HB2 H 1 3.919 0.006 . . . . . . 25 S HB2 . 17196 1 269 . 1 1 25 25 SER HB3 H 1 3.857 0.000 . . . . . . 25 S HB3 . 17196 1 270 . 1 1 25 25 SER C C 13 176.796 0.000 . . . . . . 25 S C . 17196 1 271 . 1 1 25 25 SER CA C 13 61.684 0.081 . . . . . . 25 S CA . 17196 1 272 . 1 1 25 25 SER CB C 13 62.867 0.135 . . . . . . 25 S CB . 17196 1 273 . 1 1 25 25 SER N N 15 110.755 0.008 . . . . . . 25 S N . 17196 1 274 . 1 1 26 26 SER H H 1 7.527 0.002 . 1 . . . . 26 S HN . 17196 1 275 . 1 1 26 26 SER HA H 1 4.154 0.004 . . . . . . 26 S HA . 17196 1 276 . 1 1 26 26 SER HB2 H 1 3.899 0.006 . . . . . . 26 S HB2 . 17196 1 277 . 1 1 26 26 SER HB3 H 1 3.703 0.012 . . . . . . 26 S HB3 . 17196 1 278 . 1 1 26 26 SER C C 13 177.014 0.000 . . . . . . 26 S C . 17196 1 279 . 1 1 26 26 SER CA C 13 61.581 0.064 . . . . . . 26 S CA . 17196 1 280 . 1 1 26 26 SER CB C 13 62.522 0.036 . . . . . . 26 S CB . 17196 1 281 . 1 1 26 26 SER N N 15 116.322 0.011 . . . . . . 26 S N . 17196 1 282 . 1 1 27 27 VAL H H 1 8.174 0.001 . 1 . . . . 27 V HN . 17196 1 283 . 1 1 27 27 VAL HA H 1 3.711 0.014 . . . . . . 27 V HA . 17196 1 284 . 1 1 27 27 VAL HB H 1 2.047 0.016 . . . . . . 27 V HB . 17196 1 285 . 1 1 27 27 VAL HG11 H 1 0.905 0.000 . . . . . . 27 V HG1# . 17196 1 286 . 1 1 27 27 VAL HG12 H 1 0.905 0.000 . . . . . . 27 V HG1# . 17196 1 287 . 1 1 27 27 VAL HG13 H 1 0.905 0.000 . . . . . . 27 V HG1# . 17196 1 288 . 1 1 27 27 VAL HG21 H 1 0.864 0.001 . . . . . . 27 V HG2# . 17196 1 289 . 1 1 27 27 VAL HG22 H 1 0.864 0.001 . . . . . . 27 V HG2# . 17196 1 290 . 1 1 27 27 VAL HG23 H 1 0.864 0.001 . . . . . . 27 V HG2# . 17196 1 291 . 1 1 27 27 VAL C C 13 176.901 0.000 . . . . . . 27 V C . 17196 1 292 . 1 1 27 27 VAL CA C 13 65.990 0.184 . . . . . . 27 V CA . 17196 1 293 . 1 1 27 27 VAL CB C 13 31.689 0.084 . . . . . . 27 V CB . 17196 1 294 . 1 1 27 27 VAL CG1 C 13 24.603 0.000 . . . . . . 27 V CG1 . 17196 1 295 . 1 1 27 27 VAL CG2 C 13 23.840 0.067 . . . . . . 27 V CG2 . 17196 1 296 . 1 1 27 27 VAL N N 15 122.582 0.007 . . . . . . 27 V N . 17196 1 297 . 1 1 28 28 LYS H H 1 7.696 0.001 . 1 . . . . 28 K HN . 17196 1 298 . 1 1 28 28 LYS HA H 1 3.782 0.019 . . . . . . 28 K HA . 17196 1 299 . 1 1 28 28 LYS HB2 H 1 1.851 0.012 . . . . . . 28 K HB2 . 17196 1 300 . 1 1 28 28 LYS HB3 H 1 1.847 0.000 . . . . . . 28 K HB3 . 17196 1 301 . 1 1 28 28 LYS HD2 H 1 1.652 0.000 . . . . . . 28 K HD2 . 17196 1 302 . 1 1 28 28 LYS HE2 H 1 2.951 0.000 . . . . . . 28 K HE2 . 17196 1 303 . 1 1 28 28 LYS HG2 H 1 1.467 0.000 . . . . . . 28 K HG2 . 17196 1 304 . 1 1 28 28 LYS C C 13 176.455 0.000 . . . . . . 28 K C . 17196 1 305 . 1 1 28 28 LYS CA C 13 58.046 0.009 . . . . . . 28 K CA . 17196 1 306 . 1 1 28 28 LYS CB C 13 32.035 0.035 . . . . . . 28 K CB . 17196 1 307 . 1 1 28 28 LYS CD C 13 29.163 0.174 . . . . . . 28 K CD . 17196 1 308 . 1 1 28 28 LYS CE C 13 41.987 0.095 . . . . . . 28 K CE . 17196 1 309 . 1 1 28 28 LYS CG C 13 25.550 0.009 . . . . . . 28 K CG . 17196 1 310 . 1 1 28 28 LYS N N 15 116.426 0.008 . . . . . . 28 K N . 17196 1 311 . 1 1 29 29 GLU H H 1 6.872 0.001 . 1 . . . . 29 E HN . 17196 1 312 . 1 1 29 29 GLU HA H 1 4.054 0.001 . . . . . . 29 E HA . 17196 1 313 . 1 1 29 29 GLU HB2 H 1 2.044 0.003 . . . . . . 29 E HB2 . 17196 1 314 . 1 1 29 29 GLU HB3 H 1 1.977 0.000 . . . . . . 29 E HB3 . 17196 1 315 . 1 1 29 29 GLU HG2 H 1 2.436 0.001 . . . . . . 29 E HG2 . 17196 1 316 . 1 1 29 29 GLU HG3 H 1 2.345 0.005 . . . . . . 29 E HG3 . 17196 1 317 . 1 1 29 29 GLU C C 13 177.471 0.000 . . . . . . 29 E C . 17196 1 318 . 1 1 29 29 GLU CA C 13 56.989 0.065 . . . . . . 29 E CA . 17196 1 319 . 1 1 29 29 GLU CB C 13 29.951 0.028 . . . . . . 29 E CB . 17196 1 320 . 1 1 29 29 GLU CG C 13 36.273 0.013 . . . . . . 29 E CG . 17196 1 321 . 1 1 29 29 GLU N N 15 114.130 0.006 . . . . . . 29 E N . 17196 1 322 . 1 1 30 30 LEU H H 1 7.447 0.001 . 1 . . . . 30 L HN . 17196 1 323 . 1 1 30 30 LEU HA H 1 4.176 0.003 . . . . . . 30 L HA . 17196 1 324 . 1 1 30 30 LEU HB2 H 1 1.981 0.008 . . . . . . 30 L HB2 . 17196 1 325 . 1 1 30 30 LEU HB3 H 1 1.327 0.005 . . . . . . 30 L HB3 . 17196 1 326 . 1 1 30 30 LEU HD11 H 1 0.881 0.006 . . . . . . 30 L HD1# . 17196 1 327 . 1 1 30 30 LEU HD12 H 1 0.881 0.006 . . . . . . 30 L HD1# . 17196 1 328 . 1 1 30 30 LEU HD13 H 1 0.881 0.006 . . . . . . 30 L HD1# . 17196 1 329 . 1 1 30 30 LEU HD21 H 1 0.863 0.000 . . . . . . 30 L HD2# . 17196 1 330 . 1 1 30 30 LEU HD22 H 1 0.863 0.000 . . . . . . 30 L HD2# . 17196 1 331 . 1 1 30 30 LEU HD23 H 1 0.863 0.000 . . . . . . 30 L HD2# . 17196 1 332 . 1 1 30 30 LEU HG H 1 1.884 0.003 . . . . . . 30 L HG . 17196 1 333 . 1 1 30 30 LEU C C 13 177.106 0.000 . . . . . . 30 L C . 17196 1 334 . 1 1 30 30 LEU CA C 13 54.867 0.037 . . . . . . 30 L CA . 17196 1 335 . 1 1 30 30 LEU CB C 13 41.568 0.033 . . . . . . 30 L CB . 17196 1 336 . 1 1 30 30 LEU CD1 C 13 26.045 0.000 . . . . . . 30 L CD1 . 17196 1 337 . 1 1 30 30 LEU CD2 C 13 23.225 0.000 . . . . . . 30 L CD2 . 17196 1 338 . 1 1 30 30 LEU CG C 13 26.855 0.032 . . . . . . 30 L CG . 17196 1 339 . 1 1 30 30 LEU N N 15 120.619 0.009 . . . . . . 30 L N . 17196 1 340 . 1 1 31 31 ASN H H 1 8.602 0.001 . 1 . . . . 31 N HN . 17196 1 341 . 1 1 31 31 ASN HA H 1 4.440 0.003 . . . . . . 31 N HA . 17196 1 342 . 1 1 31 31 ASN HB2 H 1 2.755 0.006 . . . . . . 31 N HB2 . 17196 1 343 . 1 1 31 31 ASN HB3 H 1 2.652 0.008 . . . . . . 31 N HB3 . 17196 1 344 . 1 1 31 31 ASN C C 13 175.533 0.000 . . . . . . 31 N C . 17196 1 345 . 1 1 31 31 ASN CA C 13 54.296 0.050 . . . . . . 31 N CA . 17196 1 346 . 1 1 31 31 ASN CB C 13 37.888 0.056 . . . . . . 31 N CB . 17196 1 347 . 1 1 31 31 ASN N N 15 123.210 0.009 . . . . . . 31 N N . 17196 1 348 . 1 1 32 32 GLY H H 1 8.559 0.002 . 1 . . . . 32 G HN . 17196 1 349 . 1 1 32 32 GLY HA2 H 1 3.670 0.006 . . . . . . 32 G HA1 . 17196 1 350 . 1 1 32 32 GLY HA3 H 1 4.227 0.003 . . . . . . 32 G HA2 . 17196 1 351 . 1 1 32 32 GLY C C 13 173.891 0.000 . . . . . . 32 G C . 17196 1 352 . 1 1 32 32 GLY CA C 13 45.380 0.032 . . . . . . 32 G CA . 17196 1 353 . 1 1 32 32 GLY N N 15 111.258 0.009 . . . . . . 32 G N . 17196 1 354 . 1 1 33 33 VAL H H 1 7.520 0.002 . 1 . . . . 33 V HN . 17196 1 355 . 1 1 33 33 VAL HA H 1 4.072 0.003 . . . . . . 33 V HA . 17196 1 356 . 1 1 33 33 VAL HB H 1 2.274 0.007 . . . . . . 33 V HB . 17196 1 357 . 1 1 33 33 VAL HG11 H 1 0.835 0.001 . . . . . . 33 V HG1# . 17196 1 358 . 1 1 33 33 VAL HG12 H 1 0.835 0.001 . . . . . . 33 V HG1# . 17196 1 359 . 1 1 33 33 VAL HG13 H 1 0.835 0.001 . . . . . . 33 V HG1# . 17196 1 360 . 1 1 33 33 VAL HG21 H 1 0.653 0.001 . . . . . . 33 V HG2# . 17196 1 361 . 1 1 33 33 VAL HG22 H 1 0.653 0.001 . . . . . . 33 V HG2# . 17196 1 362 . 1 1 33 33 VAL HG23 H 1 0.653 0.001 . . . . . . 33 V HG2# . 17196 1 363 . 1 1 33 33 VAL C C 13 175.482 0.000 . . . . . . 33 V C . 17196 1 364 . 1 1 33 33 VAL CA C 13 62.952 0.018 . . . . . . 33 V CA . 17196 1 365 . 1 1 33 33 VAL CB C 13 31.326 0.104 . . . . . . 33 V CB . 17196 1 366 . 1 1 33 33 VAL CG1 C 13 22.470 0.194 . . . . . . 33 V CG1 . 17196 1 367 . 1 1 33 33 VAL CG2 C 13 22.351 0.111 . . . . . . 33 V CG2 . 17196 1 368 . 1 1 33 33 VAL N N 15 119.879 0.012 . . . . . . 33 V N . 17196 1 369 . 1 1 34 34 GLU H H 1 8.783 0.002 . 1 . . . . 34 E HN . 17196 1 370 . 1 1 34 34 GLU HA H 1 4.406 0.006 . . . . . . 34 E HA . 17196 1 371 . 1 1 34 34 GLU HB2 H 1 1.891 0.018 . . . . . . 34 E HB2 . 17196 1 372 . 1 1 34 34 GLU HB3 H 1 1.652 0.017 . . . . . . 34 E HB3 . 17196 1 373 . 1 1 34 34 GLU HG2 H 1 2.198 0.003 . . . . . . 34 E HG2 . 17196 1 374 . 1 1 34 34 GLU HG3 H 1 2.090 0.003 . . . . . . 34 E HG3 . 17196 1 375 . 1 1 34 34 GLU C C 13 176.366 0.000 . . . . . . 34 E C . 17196 1 376 . 1 1 34 34 GLU CA C 13 56.656 0.104 . . . . . . 34 E CA . 17196 1 377 . 1 1 34 34 GLU CB C 13 31.503 0.038 . . . . . . 34 E CB . 17196 1 378 . 1 1 34 34 GLU CG C 13 35.765 0.030 . . . . . . 34 E CG . 17196 1 379 . 1 1 34 34 GLU N N 15 128.839 0.012 . . . . . . 34 E N . 17196 1 380 . 1 1 35 35 GLN H H 1 7.511 0.001 . 1 . . . . 35 Q HN . 17196 1 381 . 1 1 35 35 GLN HA H 1 4.624 0.003 . . . . . . 35 Q HA . 17196 1 382 . 1 1 35 35 GLN HB2 H 1 2.267 0.002 . . . . . . 35 Q HB2 . 17196 1 383 . 1 1 35 35 GLN HB3 H 1 1.954 0.000 . . . . . . 35 Q HB3 . 17196 1 384 . 1 1 35 35 GLN HG2 H 1 2.267 0.002 . . . . . . 35 Q HG2 . 17196 1 385 . 1 1 35 35 GLN HG3 H 1 1.958 0.008 . . . . . . 35 Q HG3 . 17196 1 386 . 1 1 35 35 GLN C C 13 173.095 0.000 . . . . . . 35 Q C . 17196 1 387 . 1 1 35 35 GLN CA C 13 54.939 0.017 . . . . . . 35 Q CA . 17196 1 388 . 1 1 35 35 GLN CB C 13 32.421 0.091 . . . . . . 35 Q CB . 17196 1 389 . 1 1 35 35 GLN CG C 13 33.613 0.079 . . . . . . 35 Q CG . 17196 1 390 . 1 1 35 35 GLN N N 15 115.319 0.015 . . . . . . 35 Q N . 17196 1 391 . 1 1 36 36 VAL H H 1 8.665 0.001 . 1 . . . . 36 V HN . 17196 1 392 . 1 1 36 36 VAL HA H 1 4.939 0.006 . . . . . . 36 V HA . 17196 1 393 . 1 1 36 36 VAL HB H 1 1.887 0.003 . . . . . . 36 V HB . 17196 1 394 . 1 1 36 36 VAL HG11 H 1 0.788 0.001 . . . . . . 36 V HG1# . 17196 1 395 . 1 1 36 36 VAL HG12 H 1 0.788 0.001 . . . . . . 36 V HG1# . 17196 1 396 . 1 1 36 36 VAL HG13 H 1 0.788 0.001 . . . . . . 36 V HG1# . 17196 1 397 . 1 1 36 36 VAL HG21 H 1 0.839 0.000 . . . . . . 36 V HG2# . 17196 1 398 . 1 1 36 36 VAL HG22 H 1 0.839 0.000 . . . . . . 36 V HG2# . 17196 1 399 . 1 1 36 36 VAL HG23 H 1 0.839 0.000 . . . . . . 36 V HG2# . 17196 1 400 . 1 1 36 36 VAL C C 13 172.596 0.000 . . . . . . 36 V C . 17196 1 401 . 1 1 36 36 VAL CA C 13 60.281 0.125 . . . . . . 36 V CA . 17196 1 402 . 1 1 36 36 VAL CB C 13 34.480 0.192 . . . . . . 36 V CB . 17196 1 403 . 1 1 36 36 VAL CG1 C 13 22.612 0.197 . . . . . . 36 V CG1 . 17196 1 404 . 1 1 36 36 VAL CG2 C 13 20.710 0.163 . . . . . . 36 V CG2 . 17196 1 405 . 1 1 36 36 VAL N N 15 122.245 0.006 . . . . . . 36 V N . 17196 1 406 . 1 1 37 37 LYS H H 1 8.989 0.001 . 1 . . . . 37 K HN . 17196 1 407 . 1 1 37 37 LYS HA H 1 4.703 0.006 . . . . . . 37 K HA . 17196 1 408 . 1 1 37 37 LYS HB2 H 1 1.749 0.007 . . . . . . 37 K HB2 . 17196 1 409 . 1 1 37 37 LYS HB3 H 1 1.617 0.010 . . . . . . 37 K HB3 . 17196 1 410 . 1 1 37 37 LYS HD2 H 1 1.632 0.001 . . . . . . 37 K HD2 . 17196 1 411 . 1 1 37 37 LYS HD3 H 1 1.633 0.001 . . . . . . 37 K HD3 . 17196 1 412 . 1 1 37 37 LYS HE2 H 1 2.878 0.000 . . . . . . 37 K HE2 . 17196 1 413 . 1 1 37 37 LYS HE3 H 1 2.864 0.003 . . . . . . 37 K HE3 . 17196 1 414 . 1 1 37 37 LYS HG2 H 1 1.237 0.008 . . . . . . 37 K HG2 . 17196 1 415 . 1 1 37 37 LYS HG3 H 1 1.227 0.005 . . . . . . 37 K HG3 . 17196 1 416 . 1 1 37 37 LYS C C 13 175.328 0.000 . . . . . . 37 K C . 17196 1 417 . 1 1 37 37 LYS CA C 13 54.589 0.074 . . . . . . 37 K CA . 17196 1 418 . 1 1 37 37 LYS CB C 13 35.868 0.074 . . . . . . 37 K CB . 17196 1 419 . 1 1 37 37 LYS CD C 13 28.846 0.229 . . . . . . 37 K CD . 17196 1 420 . 1 1 37 37 LYS CE C 13 41.899 0.074 . . . . . . 37 K CE . 17196 1 421 . 1 1 37 37 LYS CG C 13 24.664 0.165 . . . . . . 37 K CG . 17196 1 422 . 1 1 37 37 LYS N N 15 127.086 0.032 . . . . . . 37 K N . 17196 1 423 . 1 1 38 38 VAL H H 1 9.830 0.002 . 1 . . . . 38 V HN . 17196 1 424 . 1 1 38 38 VAL HA H 1 4.307 0.010 . . . . . . 38 V HA . 17196 1 425 . 1 1 38 38 VAL HB H 1 2.054 0.010 . . . . . . 38 V HB . 17196 1 426 . 1 1 38 38 VAL HG11 H 1 0.966 0.000 . . . . . . 38 V HG1# . 17196 1 427 . 1 1 38 38 VAL HG12 H 1 0.966 0.000 . . . . . . 38 V HG1# . 17196 1 428 . 1 1 38 38 VAL HG13 H 1 0.966 0.000 . . . . . . 38 V HG1# . 17196 1 429 . 1 1 38 38 VAL HG21 H 1 0.832 0.006 . . . . . . 38 V HG2# . 17196 1 430 . 1 1 38 38 VAL HG22 H 1 0.832 0.006 . . . . . . 38 V HG2# . 17196 1 431 . 1 1 38 38 VAL HG23 H 1 0.832 0.006 . . . . . . 38 V HG2# . 17196 1 432 . 1 1 38 38 VAL C C 13 175.419 0.000 . . . . . . 38 V C . 17196 1 433 . 1 1 38 38 VAL CA C 13 62.304 0.043 . . . . . . 38 V CA . 17196 1 434 . 1 1 38 38 VAL CB C 13 32.304 0.033 . . . . . . 38 V CB . 17196 1 435 . 1 1 38 38 VAL CG1 C 13 22.890 0.000 . . . . . . 38 V CG1 . 17196 1 436 . 1 1 38 38 VAL CG2 C 13 22.127 0.186 . . . . . . 38 V CG2 . 17196 1 437 . 1 1 38 38 VAL N N 15 129.024 0.014 . . . . . . 38 V N . 17196 1 438 . 1 1 39 39 GLN H H 1 8.890 0.002 . 1 . . . . 39 Q HN . 17196 1 439 . 1 1 39 39 GLN HA H 1 4.759 0.015 . . . . . . 39 Q HA . 17196 1 440 . 1 1 39 39 GLN HB2 H 1 2.335 0.005 . . . . . . 39 Q HB2 . 17196 1 441 . 1 1 39 39 GLN HB3 H 1 2.026 0.010 . . . . . . 39 Q HB3 . 17196 1 442 . 1 1 39 39 GLN HE21 H 1 7.286 0.000 . . . . . . 39 Q HE21 . 17196 1 443 . 1 1 39 39 GLN HE22 H 1 6.478 0.000 . . . . . . 39 Q HE22 . 17196 1 444 . 1 1 39 39 GLN HG2 H 1 2.177 0.000 . . . . . . 39 Q HG2 . 17196 1 445 . 1 1 39 39 GLN HG3 H 1 2.069 0.005 . . . . . . 39 Q HG3 . 17196 1 446 . 1 1 39 39 GLN C C 13 175.692 0.000 . . . . . . 39 Q C . 17196 1 447 . 1 1 39 39 GLN CA C 13 53.773 0.109 . . . . . . 39 Q CA . 17196 1 448 . 1 1 39 39 GLN CB C 13 27.095 0.047 . . . . . . 39 Q CB . 17196 1 449 . 1 1 39 39 GLN CG C 13 32.481 0.039 . . . . . . 39 Q CG . 17196 1 450 . 1 1 39 39 GLN N N 15 128.756 0.023 . . . . . . 39 Q N . 17196 1 451 . 1 1 39 39 GLN NE2 N 15 110.317 0.001 . . . . . . 39 Q NE2 . 17196 1 452 . 1 1 40 40 LEU H H 1 8.606 0.001 . 1 . . . . 40 L HN . 17196 1 453 . 1 1 40 40 LEU HA H 1 3.809 0.011 . . . . . . 40 L HA . 17196 1 454 . 1 1 40 40 LEU HB2 H 1 1.596 0.011 . . . . . . 40 L HB2 . 17196 1 455 . 1 1 40 40 LEU HB3 H 1 1.446 0.000 . . . . . . 40 L HB3 . 17196 1 456 . 1 1 40 40 LEU HD11 H 1 0.822 0.000 . . . . . . 40 L HD1# . 17196 1 457 . 1 1 40 40 LEU HD12 H 1 0.822 0.000 . . . . . . 40 L HD1# . 17196 1 458 . 1 1 40 40 LEU HD13 H 1 0.822 0.000 . . . . . . 40 L HD1# . 17196 1 459 . 1 1 40 40 LEU HD21 H 1 0.784 0.000 . . . . . . 40 L HD2# . 17196 1 460 . 1 1 40 40 LEU HD22 H 1 0.784 0.000 . . . . . . 40 L HD2# . 17196 1 461 . 1 1 40 40 LEU HD23 H 1 0.784 0.000 . . . . . . 40 L HD2# . 17196 1 462 . 1 1 40 40 LEU HG H 1 1.580 0.000 . . . . . . 40 L HG . 17196 1 463 . 1 1 40 40 LEU C C 13 179.178 0.000 . . . . . . 40 L C . 17196 1 464 . 1 1 40 40 LEU CA C 13 58.653 0.030 . . . . . . 40 L CA . 17196 1 465 . 1 1 40 40 LEU CB C 13 42.094 0.026 . . . . . . 40 L CB . 17196 1 466 . 1 1 40 40 LEU CD1 C 13 24.815 0.000 . . . . . . 40 L CD1 . 17196 1 467 . 1 1 40 40 LEU CD2 C 13 24.416 0.059 . . . . . . 40 L CD2 . 17196 1 468 . 1 1 40 40 LEU CG C 13 26.958 0.000 . . . . . . 40 L CG . 17196 1 469 . 1 1 40 40 LEU N N 15 125.354 0.009 . . . . . . 40 L N . 17196 1 470 . 1 1 41 41 ALA H H 1 8.690 0.003 . 1 . . . . 41 A HN . 17196 1 471 . 1 1 41 41 ALA HA H 1 4.052 0.011 . . . . . . 41 A HA . 17196 1 472 . 1 1 41 41 ALA HB1 H 1 1.390 0.006 . . . . . . 41 A HB# . 17196 1 473 . 1 1 41 41 ALA HB2 H 1 1.390 0.006 . . . . . . 41 A HB# . 17196 1 474 . 1 1 41 41 ALA HB3 H 1 1.390 0.006 . . . . . . 41 A HB# . 17196 1 475 . 1 1 41 41 ALA C C 13 179.342 0.000 . . . . . . 41 A C . 17196 1 476 . 1 1 41 41 ALA CA C 13 54.845 0.033 . . . . . . 41 A CA . 17196 1 477 . 1 1 41 41 ALA CB C 13 17.819 0.023 . . . . . . 41 A CB . 17196 1 478 . 1 1 41 41 ALA N N 15 119.692 0.022 . . . . . . 41 A N . 17196 1 479 . 1 1 42 42 GLU H H 1 7.557 0.001 . 1 . . . . 42 E HN . 17196 1 480 . 1 1 42 42 GLU HA H 1 4.245 0.012 . . . . . . 42 E HA . 17196 1 481 . 1 1 42 42 GLU HB2 H 1 2.086 0.000 . . . . . . 42 E HB2 . 17196 1 482 . 1 1 42 42 GLU HB3 H 1 1.906 0.004 . . . . . . 42 E HB3 . 17196 1 483 . 1 1 42 42 GLU HG2 H 1 2.167 0.003 . . . . . . 42 E HG2 . 17196 1 484 . 1 1 42 42 GLU HG3 H 1 2.252 0.002 . . . . . . 42 E HG3 . 17196 1 485 . 1 1 42 42 GLU C C 13 176.886 0.000 . . . . . . 42 E C . 17196 1 486 . 1 1 42 42 GLU CA C 13 56.607 0.178 . . . . . . 42 E CA . 17196 1 487 . 1 1 42 42 GLU CB C 13 30.365 0.052 . . . . . . 42 E CB . 17196 1 488 . 1 1 42 42 GLU CG C 13 36.772 0.066 . . . . . . 42 E CG . 17196 1 489 . 1 1 42 42 GLU N N 15 114.199 0.008 . . . . . . 42 E N . 17196 1 490 . 1 1 43 43 GLY H H 1 7.938 0.001 . 1 . . . . 43 G HN . 17196 1 491 . 1 1 43 43 GLY HA2 H 1 3.660 0.017 . . . . . . 43 G HA1 . 17196 1 492 . 1 1 43 43 GLY HA3 H 1 4.054 0.003 . . . . . . 43 G HA2 . 17196 1 493 . 1 1 43 43 GLY C C 13 173.429 0.000 . . . . . . 43 G C . 17196 1 494 . 1 1 43 43 GLY CA C 13 46.414 0.013 . . . . . . 43 G CA . 17196 1 495 . 1 1 43 43 GLY N N 15 108.861 0.012 . . . . . . 43 G N . 17196 1 496 . 1 1 44 44 THR H H 1 7.594 0.002 . 1 . . . . 44 T HN . 17196 1 497 . 1 1 44 44 THR HA H 1 5.489 0.004 . . . . . . 44 T HA . 17196 1 498 . 1 1 44 44 THR HB H 1 3.962 0.006 . . . . . . 44 T HB . 17196 1 499 . 1 1 44 44 THR HG21 H 1 0.929 0.002 . . . . . . 44 T HG2# . 17196 1 500 . 1 1 44 44 THR HG22 H 1 0.929 0.002 . . . . . . 44 T HG2# . 17196 1 501 . 1 1 44 44 THR HG23 H 1 0.929 0.002 . . . . . . 44 T HG2# . 17196 1 502 . 1 1 44 44 THR C C 13 173.734 0.000 . . . . . . 44 T C . 17196 1 503 . 1 1 44 44 THR CA C 13 58.666 0.045 . . . . . . 44 T CA . 17196 1 504 . 1 1 44 44 THR CB C 13 72.789 0.156 . . . . . . 44 T CB . 17196 1 505 . 1 1 44 44 THR CG2 C 13 21.992 0.150 . . . . . . 44 T CG2 . 17196 1 506 . 1 1 44 44 THR N N 15 107.114 0.008 . . . . . . 44 T N . 17196 1 507 . 1 1 45 45 VAL H H 1 8.971 0.001 . 1 . . . . 45 V HN . 17196 1 508 . 1 1 45 45 VAL HA H 1 4.457 0.005 . . . . . . 45 V HA . 17196 1 509 . 1 1 45 45 VAL HB H 1 1.725 0.003 . . . . . . 45 V HB . 17196 1 510 . 1 1 45 45 VAL HG11 H 1 0.745 0.001 . . . . . . 45 V HG1# . 17196 1 511 . 1 1 45 45 VAL HG12 H 1 0.745 0.001 . . . . . . 45 V HG1# . 17196 1 512 . 1 1 45 45 VAL HG13 H 1 0.745 0.001 . . . . . . 45 V HG1# . 17196 1 513 . 1 1 45 45 VAL HG21 H 1 0.597 0.002 . . . . . . 45 V HG2# . 17196 1 514 . 1 1 45 45 VAL HG22 H 1 0.597 0.002 . . . . . . 45 V HG2# . 17196 1 515 . 1 1 45 45 VAL HG23 H 1 0.597 0.002 . . . . . . 45 V HG2# . 17196 1 516 . 1 1 45 45 VAL C C 13 173.989 0.000 . . . . . . 45 V C . 17196 1 517 . 1 1 45 45 VAL CA C 13 61.264 0.056 . . . . . . 45 V CA . 17196 1 518 . 1 1 45 45 VAL CB C 13 34.802 0.115 . . . . . . 45 V CB . 17196 1 519 . 1 1 45 45 VAL CG1 C 13 23.109 0.000 . . . . . . 45 V CG1 . 17196 1 520 . 1 1 45 45 VAL CG2 C 13 21.027 0.115 . . . . . . 45 V CG2 . 17196 1 521 . 1 1 45 45 VAL N N 15 119.620 0.009 . . . . . . 45 V N . 17196 1 522 . 1 1 46 46 GLU H H 1 9.029 0.001 . 1 . . . . 46 E HN . 17196 1 523 . 1 1 46 46 GLU HA H 1 5.255 0.005 . . . . . . 46 E HA . 17196 1 524 . 1 1 46 46 GLU HB2 H 1 1.978 0.007 . . . . . . 46 E HB2 . 17196 1 525 . 1 1 46 46 GLU HB3 H 1 1.897 0.007 . . . . . . 46 E HB3 . 17196 1 526 . 1 1 46 46 GLU HG2 H 1 2.188 0.006 . . . . . . 46 E HG2 . 17196 1 527 . 1 1 46 46 GLU HG3 H 1 2.112 0.007 . . . . . . 46 E HG3 . 17196 1 528 . 1 1 46 46 GLU C C 13 176.552 0.000 . . . . . . 46 E C . 17196 1 529 . 1 1 46 46 GLU CA C 13 54.325 0.035 . . . . . . 46 E CA . 17196 1 530 . 1 1 46 46 GLU CB C 13 31.758 0.020 . . . . . . 46 E CB . 17196 1 531 . 1 1 46 46 GLU CG C 13 36.263 0.054 . . . . . . 46 E CG . 17196 1 532 . 1 1 46 46 GLU N N 15 127.675 0.024 . . . . . . 46 E N . 17196 1 533 . 1 1 47 47 VAL H H 1 9.159 0.001 . 1 . . . . 47 V HN . 17196 1 534 . 1 1 47 47 VAL HA H 1 5.051 0.008 . . . . . . 47 V HA . 17196 1 535 . 1 1 47 47 VAL HB H 1 1.887 0.003 . . . . . . 47 V HB . 17196 1 536 . 1 1 47 47 VAL HG11 H 1 0.888 0.002 . . . . . . 47 V HG1# . 17196 1 537 . 1 1 47 47 VAL HG12 H 1 0.888 0.002 . . . . . . 47 V HG1# . 17196 1 538 . 1 1 47 47 VAL HG13 H 1 0.888 0.002 . . . . . . 47 V HG1# . 17196 1 539 . 1 1 47 47 VAL HG21 H 1 0.803 0.001 . . . . . . 47 V HG2# . 17196 1 540 . 1 1 47 47 VAL HG22 H 1 0.803 0.001 . . . . . . 47 V HG2# . 17196 1 541 . 1 1 47 47 VAL HG23 H 1 0.803 0.001 . . . . . . 47 V HG2# . 17196 1 542 . 1 1 47 47 VAL C C 13 174.284 0.000 . . . . . . 47 V C . 17196 1 543 . 1 1 47 47 VAL CA C 13 59.513 0.044 . . . . . . 47 V CA . 17196 1 544 . 1 1 47 47 VAL CB C 13 35.195 0.097 . . . . . . 47 V CB . 17196 1 545 . 1 1 47 47 VAL CG1 C 13 23.282 0.092 . . . . . . 47 V CG1 . 17196 1 546 . 1 1 47 47 VAL CG2 C 13 21.151 0.127 . . . . . . 47 V CG2 . 17196 1 547 . 1 1 47 47 VAL N N 15 122.200 0.005 . . . . . . 47 V N . 17196 1 548 . 1 1 48 48 THR H H 1 8.711 0.001 . 1 . . . . 48 T HN . 17196 1 549 . 1 1 48 48 THR HA H 1 5.227 0.005 . . . . . . 48 T HA . 17196 1 550 . 1 1 48 48 THR HB H 1 3.882 0.003 . . . . . . 48 T HB . 17196 1 551 . 1 1 48 48 THR HG21 H 1 1.105 0.005 . . . . . . 48 T HG2# . 17196 1 552 . 1 1 48 48 THR HG22 H 1 1.105 0.005 . . . . . . 48 T HG2# . 17196 1 553 . 1 1 48 48 THR HG23 H 1 1.105 0.005 . . . . . . 48 T HG2# . 17196 1 554 . 1 1 48 48 THR C C 13 174.763 0.000 . . . . . . 48 T C . 17196 1 555 . 1 1 48 48 THR CA C 13 61.947 0.060 . . . . . . 48 T CA . 17196 1 556 . 1 1 48 48 THR CB C 13 69.613 0.096 . . . . . . 48 T CB . 17196 1 557 . 1 1 48 48 THR CG2 C 13 21.762 0.142 . . . . . . 48 T CG2 . 17196 1 558 . 1 1 48 48 THR N N 15 123.238 0.007 . . . . . . 48 T N . 17196 1 559 . 1 1 49 49 ILE H H 1 9.248 0.001 . 1 . . . . 49 I HN . 17196 1 560 . 1 1 49 49 ILE HA H 1 5.307 0.002 . . . . . . 49 I HA . 17196 1 561 . 1 1 49 49 ILE HB H 1 1.559 0.001 . . . . . . 49 I HB . 17196 1 562 . 1 1 49 49 ILE HD11 H 1 0.660 0.002 . . . . . . 49 I HD1# . 17196 1 563 . 1 1 49 49 ILE HD12 H 1 0.660 0.002 . . . . . . 49 I HD1# . 17196 1 564 . 1 1 49 49 ILE HD13 H 1 0.660 0.002 . . . . . . 49 I HD1# . 17196 1 565 . 1 1 49 49 ILE HG12 H 1 0.863 0.005 . . . . . . 49 I HG12 . 17196 1 566 . 1 1 49 49 ILE HG13 H 1 1.436 0.000 . . . . . . 49 I HG13 . 17196 1 567 . 1 1 49 49 ILE HG21 H 1 0.727 0.002 . . . . . . 49 I HG2# . 17196 1 568 . 1 1 49 49 ILE HG22 H 1 0.727 0.002 . . . . . . 49 I HG2# . 17196 1 569 . 1 1 49 49 ILE HG23 H 1 0.727 0.002 . . . . . . 49 I HG2# . 17196 1 570 . 1 1 49 49 ILE C C 13 173.610 0.000 . . . . . . 49 I C . 17196 1 571 . 1 1 49 49 ILE CA C 13 58.609 0.058 . . . . . . 49 I CA . 17196 1 572 . 1 1 49 49 ILE CB C 13 41.835 0.046 . . . . . . 49 I CB . 17196 1 573 . 1 1 49 49 ILE CD1 C 13 13.342 0.061 . . . . . . 49 I CD1 . 17196 1 574 . 1 1 49 49 ILE CG1 C 13 25.550 0.000 . . . . . . 49 I CG1 . 17196 1 575 . 1 1 49 49 ILE CG2 C 13 19.745 0.071 . . . . . . 49 I CG2 . 17196 1 576 . 1 1 49 49 ILE N N 15 119.556 0.006 . . . . . . 49 I N . 17196 1 577 . 1 1 50 50 ASP H H 1 8.526 0.001 . 1 . . . . 50 D HN . 17196 1 578 . 1 1 50 50 ASP HA H 1 5.022 0.005 . . . . . . 50 D HA . 17196 1 579 . 1 1 50 50 ASP HB2 H 1 2.949 0.004 . . . . . . 50 D HB2 . 17196 1 580 . 1 1 50 50 ASP HB3 H 1 2.464 0.005 . . . . . . 50 D HB3 . 17196 1 581 . 1 1 50 50 ASP C C 13 177.604 0.000 . . . . . . 50 D C . 17196 1 582 . 1 1 50 50 ASP CA C 13 52.724 0.083 . . . . . . 50 D CA . 17196 1 583 . 1 1 50 50 ASP CB C 13 40.465 0.045 . . . . . . 50 D CB . 17196 1 584 . 1 1 50 50 ASP N N 15 119.625 0.010 . . . . . . 50 D N . 17196 1 585 . 1 1 51 51 SER H H 1 8.791 0.001 . 1 . . . . 51 S HN . 17196 1 586 . 1 1 51 51 SER HA H 1 4.938 0.009 . . . . . . 51 S HA . 17196 1 587 . 1 1 51 51 SER HB2 H 1 4.198 0.002 . . . . . . 51 S HB2 . 17196 1 588 . 1 1 51 51 SER HB3 H 1 3.807 0.002 . . . . . . 51 S HB3 . 17196 1 589 . 1 1 51 51 SER C C 13 175.105 0.000 . . . . . . 51 S C . 17196 1 590 . 1 1 51 51 SER CA C 13 59.975 0.112 . . . . . . 51 S CA . 17196 1 591 . 1 1 51 51 SER CB C 13 63.338 0.035 . . . . . . 51 S CB . 17196 1 592 . 1 1 51 51 SER N N 15 121.440 0.006 . . . . . . 51 S N . 17196 1 593 . 1 1 52 52 SER H H 1 8.771 0.001 . 1 . . . . 52 S HN . 17196 1 594 . 1 1 52 52 SER HA H 1 4.468 0.002 . . . . . . 52 S HA . 17196 1 595 . 1 1 52 52 SER HB2 H 1 3.992 0.001 . . . . . . 52 S HB2 . 17196 1 596 . 1 1 52 52 SER HB3 H 1 3.845 0.006 . . . . . . 52 S HB3 . 17196 1 597 . 1 1 52 52 SER C C 13 174.716 0.000 . . . . . . 52 S C . 17196 1 598 . 1 1 52 52 SER CA C 13 59.947 0.025 . . . . . . 52 S CA . 17196 1 599 . 1 1 52 52 SER CB C 13 63.812 0.011 . . . . . . 52 S CB . 17196 1 600 . 1 1 52 52 SER N N 15 117.612 0.005 . . . . . . 52 S N . 17196 1 601 . 1 1 53 53 VAL H H 1 7.798 0.002 . 1 . . . . 53 V HN . 17196 1 602 . 1 1 53 53 VAL HA H 1 4.152 0.007 . . . . . . 53 V HA . 17196 1 603 . 1 1 53 53 VAL HB H 1 1.998 0.006 . . . . . . 53 V HB . 17196 1 604 . 1 1 53 53 VAL HG11 H 1 0.817 0.001 . . . . . . 53 V HG1# . 17196 1 605 . 1 1 53 53 VAL HG12 H 1 0.817 0.001 . . . . . . 53 V HG1# . 17196 1 606 . 1 1 53 53 VAL HG13 H 1 0.817 0.001 . . . . . . 53 V HG1# . 17196 1 607 . 1 1 53 53 VAL HG21 H 1 0.813 0.000 . . . . . . 53 V HG2# . 17196 1 608 . 1 1 53 53 VAL HG22 H 1 0.813 0.000 . . . . . . 53 V HG2# . 17196 1 609 . 1 1 53 53 VAL HG23 H 1 0.813 0.000 . . . . . . 53 V HG2# . 17196 1 610 . 1 1 53 53 VAL C C 13 174.260 0.000 . . . . . . 53 V C . 17196 1 611 . 1 1 53 53 VAL CA C 13 62.991 0.011 . . . . . . 53 V CA . 17196 1 612 . 1 1 53 53 VAL CB C 13 35.059 0.036 . . . . . . 53 V CB . 17196 1 613 . 1 1 53 53 VAL CG1 C 13 21.356 0.176 . . . . . . 53 V CG1 . 17196 1 614 . 1 1 53 53 VAL CG2 C 13 21.296 0.000 . . . . . . 53 V CG2 . 17196 1 615 . 1 1 53 53 VAL N N 15 120.045 0.004 . . . . . . 53 V N . 17196 1 616 . 1 1 54 54 VAL H H 1 8.012 0.001 . 1 . . . . 54 V HN . 17196 1 617 . 1 1 54 54 VAL HA H 1 4.638 0.004 . . . . . . 54 V HA . 17196 1 618 . 1 1 54 54 VAL HB H 1 2.362 0.008 . . . . . . 54 V HB . 17196 1 619 . 1 1 54 54 VAL HG11 H 1 1.161 0.002 . . . . . . 54 V HG1# . 17196 1 620 . 1 1 54 54 VAL HG12 H 1 1.161 0.002 . . . . . . 54 V HG1# . 17196 1 621 . 1 1 54 54 VAL HG13 H 1 1.161 0.002 . . . . . . 54 V HG1# . 17196 1 622 . 1 1 54 54 VAL HG21 H 1 0.731 0.002 . . . . . . 54 V HG2# . 17196 1 623 . 1 1 54 54 VAL HG22 H 1 0.731 0.002 . . . . . . 54 V HG2# . 17196 1 624 . 1 1 54 54 VAL HG23 H 1 0.731 0.002 . . . . . . 54 V HG2# . 17196 1 625 . 1 1 54 54 VAL C C 13 171.452 0.000 . . . . . . 54 V C . 17196 1 626 . 1 1 54 54 VAL CA C 13 59.515 0.026 . . . . . . 54 V CA . 17196 1 627 . 1 1 54 54 VAL CB C 13 35.362 0.052 . . . . . . 54 V CB . 17196 1 628 . 1 1 54 54 VAL CG1 C 13 23.171 0.033 . . . . . . 54 V CG1 . 17196 1 629 . 1 1 54 54 VAL CG2 C 13 20.359 0.069 . . . . . . 54 V CG2 . 17196 1 630 . 1 1 54 54 VAL N N 15 122.028 0.006 . . . . . . 54 V N . 17196 1 631 . 1 1 55 55 THR H H 1 8.075 0.001 . 1 . . . . 55 T HN . 17196 1 632 . 1 1 55 55 THR HA H 1 4.820 0.003 . . . . . . 55 T HA . 17196 1 633 . 1 1 55 55 THR HB H 1 4.425 0.003 . . . . . . 55 T HB . 17196 1 634 . 1 1 55 55 THR HG21 H 1 1.182 0.002 . . . . . . 55 T HG2# . 17196 1 635 . 1 1 55 55 THR HG22 H 1 1.182 0.002 . . . . . . 55 T HG2# . 17196 1 636 . 1 1 55 55 THR HG23 H 1 1.182 0.002 . . . . . . 55 T HG2# . 17196 1 637 . 1 1 55 55 THR C C 13 175.503 0.000 . . . . . . 55 T C . 17196 1 638 . 1 1 55 55 THR CA C 13 59.134 0.047 . . . . . . 55 T CA . 17196 1 639 . 1 1 55 55 THR CB C 13 72.833 0.101 . . . . . . 55 T CB . 17196 1 640 . 1 1 55 55 THR CG2 C 13 21.634 0.076 . . . . . . 55 T CG2 . 17196 1 641 . 1 1 55 55 THR N N 15 112.506 0.018 . . . . . . 55 T N . 17196 1 642 . 1 1 56 56 LEU H H 1 8.793 0.002 . 1 . . . . 56 L HN . 17196 1 643 . 1 1 56 56 LEU HA H 1 3.873 0.002 . . . . . . 56 L HA . 17196 1 644 . 1 1 56 56 LEU HB2 H 1 1.755 0.008 . . . . . . 56 L HB2 . 17196 1 645 . 1 1 56 56 LEU HB3 H 1 1.610 0.005 . . . . . . 56 L HB3 . 17196 1 646 . 1 1 56 56 LEU HD11 H 1 0.874 0.002 . . . . . . 56 L HD1# . 17196 1 647 . 1 1 56 56 LEU HD12 H 1 0.874 0.002 . . . . . . 56 L HD1# . 17196 1 648 . 1 1 56 56 LEU HD13 H 1 0.874 0.002 . . . . . . 56 L HD1# . 17196 1 649 . 1 1 56 56 LEU HD21 H 1 0.877 0.000 . . . . . . 56 L HD2# . 17196 1 650 . 1 1 56 56 LEU HD22 H 1 0.877 0.000 . . . . . . 56 L HD2# . 17196 1 651 . 1 1 56 56 LEU HD23 H 1 0.877 0.000 . . . . . . 56 L HD2# . 17196 1 652 . 1 1 56 56 LEU HG H 1 0.874 0.001 . . . . . . 56 L HG . 17196 1 653 . 1 1 56 56 LEU C C 13 178.237 0.000 . . . . . . 56 L C . 17196 1 654 . 1 1 56 56 LEU CA C 13 58.476 0.000 . . . . . . 56 L CA . 17196 1 655 . 1 1 56 56 LEU CB C 13 41.473 0.041 . . . . . . 56 L CB . 17196 1 656 . 1 1 56 56 LEU CD1 C 13 25.644 0.093 . . . . . . 56 L CD1 . 17196 1 657 . 1 1 56 56 LEU CD2 C 13 24.456 0.000 . . . . . . 56 L CD2 . 17196 1 658 . 1 1 56 56 LEU CG C 13 27.101 0.074 . . . . . . 56 L CG . 17196 1 659 . 1 1 56 56 LEU N N 15 121.804 0.020 . . . . . . 56 L N . 17196 1 660 . 1 1 57 57 LYS H H 1 8.104 0.001 . 1 . . . . 57 K HN . 17196 1 661 . 1 1 57 57 LYS HA H 1 3.850 0.004 . . . . . . 57 K HA . 17196 1 662 . 1 1 57 57 LYS HB2 H 1 1.794 0.006 . . . . . . 57 K HB2 . 17196 1 663 . 1 1 57 57 LYS HB3 H 1 1.731 0.003 . . . . . . 57 K HB3 . 17196 1 664 . 1 1 57 57 LYS HD2 H 1 1.636 0.000 . . . . . . 57 K HD2 . 17196 1 665 . 1 1 57 57 LYS HD3 H 1 1.597 0.000 . . . . . . 57 K HD3 . 17196 1 666 . 1 1 57 57 LYS HE2 H 1 2.950 0.002 . . . . . . 57 K HE2 . 17196 1 667 . 1 1 57 57 LYS HE3 H 1 2.964 0.000 . . . . . . 57 K HE3 . 17196 1 668 . 1 1 57 57 LYS HG2 H 1 1.431 0.009 . . . . . . 57 K HG2 . 17196 1 669 . 1 1 57 57 LYS HG3 H 1 1.395 0.000 . . . . . . 57 K HG3 . 17196 1 670 . 1 1 57 57 LYS C C 13 178.790 0.000 . . . . . . 57 K C . 17196 1 671 . 1 1 57 57 LYS CA C 13 59.589 0.047 . . . . . . 57 K CA . 17196 1 672 . 1 1 57 57 LYS CB C 13 31.945 0.019 . . . . . . 57 K CB . 17196 1 673 . 1 1 57 57 LYS CD C 13 28.780 0.163 . . . . . . 57 K CD . 17196 1 674 . 1 1 57 57 LYS CE C 13 41.872 0.126 . . . . . . 57 K CE . 17196 1 675 . 1 1 57 57 LYS CG C 13 24.867 0.205 . . . . . . 57 K CG . 17196 1 676 . 1 1 57 57 LYS N N 15 116.650 0.009 . . . . . . 57 K N . 17196 1 677 . 1 1 58 58 ASP H H 1 7.579 0.002 . 1 . . . . 58 D HN . 17196 1 678 . 1 1 58 58 ASP HA H 1 4.361 0.003 . . . . . . 58 D HA . 17196 1 679 . 1 1 58 58 ASP HB2 H 1 3.017 0.005 . . . . . . 58 D HB2 . 17196 1 680 . 1 1 58 58 ASP HB3 H 1 2.600 0.003 . . . . . . 58 D HB3 . 17196 1 681 . 1 1 58 58 ASP C C 13 178.277 0.000 . . . . . . 58 D C . 17196 1 682 . 1 1 58 58 ASP CA C 13 57.235 0.035 . . . . . . 58 D CA . 17196 1 683 . 1 1 58 58 ASP CB C 13 41.106 0.027 . . . . . . 58 D CB . 17196 1 684 . 1 1 58 58 ASP N N 15 119.328 0.016 . . . . . . 58 D N . 17196 1 685 . 1 1 59 59 ILE H H 1 7.357 0.001 . 1 . . . . 59 I HN . 17196 1 686 . 1 1 59 59 ILE HA H 1 3.508 0.008 . . . . . . 59 I HA . 17196 1 687 . 1 1 59 59 ILE HB H 1 2.008 0.002 . . . . . . 59 I HB . 17196 1 688 . 1 1 59 59 ILE HD11 H 1 0.686 0.000 . . . . . . 59 I HD1# . 17196 1 689 . 1 1 59 59 ILE HD12 H 1 0.686 0.000 . . . . . . 59 I HD1# . 17196 1 690 . 1 1 59 59 ILE HD13 H 1 0.686 0.000 . . . . . . 59 I HD1# . 17196 1 691 . 1 1 59 59 ILE HG12 H 1 1.512 0.000 . . . . . . 59 I HG12 . 17196 1 692 . 1 1 59 59 ILE HG13 H 1 1.125 0.000 . . . . . . 59 I HG13 . 17196 1 693 . 1 1 59 59 ILE HG21 H 1 0.756 0.003 . . . . . . 59 I HG2# . 17196 1 694 . 1 1 59 59 ILE HG22 H 1 0.756 0.003 . . . . . . 59 I HG2# . 17196 1 695 . 1 1 59 59 ILE HG23 H 1 0.756 0.003 . . . . . . 59 I HG2# . 17196 1 696 . 1 1 59 59 ILE C C 13 177.262 0.000 . . . . . . 59 I C . 17196 1 697 . 1 1 59 59 ILE CA C 13 64.172 0.152 . . . . . . 59 I CA . 17196 1 698 . 1 1 59 59 ILE CB C 13 37.848 0.128 . . . . . . 59 I CB . 17196 1 699 . 1 1 59 59 ILE CD1 C 13 14.001 0.039 . . . . . . 59 I CD1 . 17196 1 700 . 1 1 59 59 ILE CG1 C 13 28.923 0.000 . . . . . . 59 I CG1 . 17196 1 701 . 1 1 59 59 ILE CG2 C 13 18.139 0.109 . . . . . . 59 I CG2 . 17196 1 702 . 1 1 59 59 ILE N N 15 120.346 0.009 . . . . . . 59 I N . 17196 1 703 . 1 1 60 60 VAL H H 1 8.536 0.002 . 1 . . . . 60 V HN . 17196 1 704 . 1 1 60 60 VAL HA H 1 3.254 0.002 . . . . . . 60 V HA . 17196 1 705 . 1 1 60 60 VAL HB H 1 2.006 0.005 . . . . . . 60 V HB . 17196 1 706 . 1 1 60 60 VAL HG11 H 1 0.968 0.002 . . . . . . 60 V HG1# . 17196 1 707 . 1 1 60 60 VAL HG12 H 1 0.968 0.002 . . . . . . 60 V HG1# . 17196 1 708 . 1 1 60 60 VAL HG13 H 1 0.968 0.002 . . . . . . 60 V HG1# . 17196 1 709 . 1 1 60 60 VAL HG21 H 1 0.835 0.012 . . . . . . 60 V HG2# . 17196 1 710 . 1 1 60 60 VAL HG22 H 1 0.835 0.012 . . . . . . 60 V HG2# . 17196 1 711 . 1 1 60 60 VAL HG23 H 1 0.835 0.012 . . . . . . 60 V HG2# . 17196 1 712 . 1 1 60 60 VAL C C 13 177.295 0.000 . . . . . . 60 V C . 17196 1 713 . 1 1 60 60 VAL CA C 13 67.326 0.029 . . . . . . 60 V CA . 17196 1 714 . 1 1 60 60 VAL CB C 13 31.881 0.027 . . . . . . 60 V CB . 17196 1 715 . 1 1 60 60 VAL CG1 C 13 23.644 0.000 . . . . . . 60 V CG1 . 17196 1 716 . 1 1 60 60 VAL CG2 C 13 21.069 0.129 . . . . . . 60 V CG2 . 17196 1 717 . 1 1 60 60 VAL N N 15 119.134 0.011 . . . . . . 60 V N . 17196 1 718 . 1 1 61 61 ALA H H 1 7.706 0.001 . 1 . . . . 61 A HN . 17196 1 719 . 1 1 61 61 ALA HA H 1 4.198 0.006 . . . . . . 61 A HA . 17196 1 720 . 1 1 61 61 ALA HB1 H 1 1.491 0.001 . . . . . . 61 A HB# . 17196 1 721 . 1 1 61 61 ALA HB2 H 1 1.491 0.001 . . . . . . 61 A HB# . 17196 1 722 . 1 1 61 61 ALA HB3 H 1 1.491 0.001 . . . . . . 61 A HB# . 17196 1 723 . 1 1 61 61 ALA C C 13 180.032 0.000 . . . . . . 61 A C . 17196 1 724 . 1 1 61 61 ALA CA C 13 55.184 0.082 . . . . . . 61 A CA . 17196 1 725 . 1 1 61 61 ALA CB C 13 18.090 0.014 . . . . . . 61 A CB . 17196 1 726 . 1 1 61 61 ALA N N 15 118.855 0.016 . . . . . . 61 A N . 17196 1 727 . 1 1 62 62 VAL H H 1 7.185 0.001 . 1 . . . . 62 V HN . 17196 1 728 . 1 1 62 62 VAL HA H 1 3.868 0.003 . . . . . . 62 V HA . 17196 1 729 . 1 1 62 62 VAL HB H 1 2.203 0.007 . . . . . . 62 V HB . 17196 1 730 . 1 1 62 62 VAL HG11 H 1 1.153 0.002 . . . . . . 62 V HG1# . 17196 1 731 . 1 1 62 62 VAL HG12 H 1 1.153 0.002 . . . . . . 62 V HG1# . 17196 1 732 . 1 1 62 62 VAL HG13 H 1 1.153 0.002 . . . . . . 62 V HG1# . 17196 1 733 . 1 1 62 62 VAL HG21 H 1 0.902 0.002 . . . . . . 62 V HG2# . 17196 1 734 . 1 1 62 62 VAL HG22 H 1 0.902 0.002 . . . . . . 62 V HG2# . 17196 1 735 . 1 1 62 62 VAL HG23 H 1 0.902 0.002 . . . . . . 62 V HG2# . 17196 1 736 . 1 1 62 62 VAL C C 13 178.680 0.000 . . . . . . 62 V C . 17196 1 737 . 1 1 62 62 VAL CA C 13 65.715 0.081 . . . . . . 62 V CA . 17196 1 738 . 1 1 62 62 VAL CB C 13 31.795 0.036 . . . . . . 62 V CB . 17196 1 739 . 1 1 62 62 VAL CG1 C 13 23.549 0.051 . . . . . . 62 V CG1 . 17196 1 740 . 1 1 62 62 VAL CG2 C 13 22.139 0.117 . . . . . . 62 V CG2 . 17196 1 741 . 1 1 62 62 VAL N N 15 116.056 0.007 . . . . . . 62 V N . 17196 1 742 . 1 1 63 63 ILE H H 1 7.633 0.001 . 1 . . . . 63 I HN . 17196 1 743 . 1 1 63 63 ILE HA H 1 3.531 0.033 . . . . . . 63 I HA . 17196 1 744 . 1 1 63 63 ILE HB H 1 1.807 0.014 . . . . . . 63 I HB . 17196 1 745 . 1 1 63 63 ILE HD11 H 1 0.566 0.004 . . . . . . 63 I HD1# . 17196 1 746 . 1 1 63 63 ILE HD12 H 1 0.566 0.004 . . . . . . 63 I HD1# . 17196 1 747 . 1 1 63 63 ILE HD13 H 1 0.566 0.004 . . . . . . 63 I HD1# . 17196 1 748 . 1 1 63 63 ILE HG12 H 1 0.907 0.005 . . . . . . 63 I HG12 . 17196 1 749 . 1 1 63 63 ILE HG13 H 1 0.574 0.003 . . . . . . 63 I HG13 . 17196 1 750 . 1 1 63 63 ILE HG21 H 1 0.784 0.002 . . . . . . 63 I HG2# . 17196 1 751 . 1 1 63 63 ILE HG22 H 1 0.784 0.002 . . . . . . 63 I HG2# . 17196 1 752 . 1 1 63 63 ILE HG23 H 1 0.784 0.002 . . . . . . 63 I HG2# . 17196 1 753 . 1 1 63 63 ILE C C 13 178.582 0.000 . . . . . . 63 I C . 17196 1 754 . 1 1 63 63 ILE CA C 13 66.656 0.017 . . . . . . 63 I CA . 17196 1 755 . 1 1 63 63 ILE CB C 13 38.663 0.064 . . . . . . 63 I CB . 17196 1 756 . 1 1 63 63 ILE CD1 C 13 14.030 0.059 . . . . . . 63 I CD1 . 17196 1 757 . 1 1 63 63 ILE CG1 C 13 29.559 0.064 . . . . . . 63 I CG1 . 17196 1 758 . 1 1 63 63 ILE CG2 C 13 18.763 0.101 . . . . . . 63 I CG2 . 17196 1 759 . 1 1 63 63 ILE N N 15 120.817 0.006 . . . . . . 63 I N . 17196 1 760 . 1 1 64 64 GLU H H 1 9.005 0.002 . 1 . . . . 64 E HN . 17196 1 761 . 1 1 64 64 GLU HA H 1 4.578 0.030 . . . . . . 64 E HA . 17196 1 762 . 1 1 64 64 GLU HB2 H 1 2.106 0.005 . . . . . . 64 E HB2 . 17196 1 763 . 1 1 64 64 GLU HB3 H 1 1.984 0.004 . . . . . . 64 E HB3 . 17196 1 764 . 1 1 64 64 GLU HG2 H 1 2.671 0.014 . . . . . . 64 E HG2 . 17196 1 765 . 1 1 64 64 GLU HG3 H 1 2.444 0.004 . . . . . . 64 E HG3 . 17196 1 766 . 1 1 64 64 GLU C C 13 171.910 0.000 . . . . . . 64 E C . 17196 1 767 . 1 1 64 64 GLU CA C 13 59.309 0.056 . . . . . . 64 E CA . 17196 1 768 . 1 1 64 64 GLU CB C 13 28.994 0.098 . . . . . . 64 E CB . 17196 1 769 . 1 1 64 64 GLU CG C 13 37.880 0.035 . . . . . . 64 E CG . 17196 1 770 . 1 1 64 64 GLU N N 15 119.487 0.012 . . . . . . 64 E N . 17196 1 771 . 1 1 65 65 ASP H H 1 8.425 0.001 . 1 . . . . 65 D HN . 17196 1 772 . 1 1 65 65 ASP HA H 1 4.486 0.002 . . . . . . 65 D HA . 17196 1 773 . 1 1 65 65 ASP HB2 H 1 2.898 0.005 . . . . . . 65 D HB2 . 17196 1 774 . 1 1 65 65 ASP HB3 H 1 2.664 0.006 . . . . . . 65 D HB3 . 17196 1 775 . 1 1 65 65 ASP C C 13 177.779 0.000 . . . . . . 65 D C . 17196 1 776 . 1 1 65 65 ASP CA C 13 56.680 0.027 . . . . . . 65 D CA . 17196 1 777 . 1 1 65 65 ASP CB C 13 40.700 0.007 . . . . . . 65 D CB . 17196 1 778 . 1 1 65 65 ASP N N 15 121.590 0.017 . . . . . . 65 D N . 17196 1 779 . 1 1 66 66 GLN H H 1 7.506 0.001 . 1 . . . . 66 Q HN . 17196 1 780 . 1 1 66 66 GLN HA H 1 4.265 0.004 . . . . . . 66 Q HA . 17196 1 781 . 1 1 66 66 GLN HB2 H 1 2.506 0.024 . . . . . . 66 Q HB2 . 17196 1 782 . 1 1 66 66 GLN HB3 H 1 2.257 0.020 . . . . . . 66 Q HB3 . 17196 1 783 . 1 1 66 66 GLN HE21 H 1 7.521 0.003 . . . . . . 66 Q HE21 . 17196 1 784 . 1 1 66 66 GLN HE22 H 1 6.780 0.000 . . . . . . 66 Q HE22 . 17196 1 785 . 1 1 66 66 GLN HG2 H 1 2.482 0.003 . . . . . . 66 Q HG2 . 17196 1 786 . 1 1 66 66 GLN HG3 H 1 2.468 0.000 . . . . . . 66 Q HG3 . 17196 1 787 . 1 1 66 66 GLN C C 13 175.571 0.000 . . . . . . 66 Q C . 17196 1 788 . 1 1 66 66 GLN CA C 13 55.427 0.133 . . . . . . 66 Q CA . 17196 1 789 . 1 1 66 66 GLN CB C 13 29.472 0.354 . . . . . . 66 Q CB . 17196 1 790 . 1 1 66 66 GLN CG C 13 34.472 0.163 . . . . . . 66 Q CG . 17196 1 791 . 1 1 66 66 GLN N N 15 115.036 0.017 . . . . . . 66 Q N . 17196 1 792 . 1 1 66 66 GLN NE2 N 15 111.572 0.092 . . . . . . 66 Q NE2 . 17196 1 793 . 1 1 67 67 GLY H H 1 7.878 0.002 . 1 . . . . 67 G HN . 17196 1 794 . 1 1 67 67 GLY HA2 H 1 3.562 0.008 . . . . . . 67 G HA1 . 17196 1 795 . 1 1 67 67 GLY HA3 H 1 3.957 0.005 . . . . . . 67 G HA2 . 17196 1 796 . 1 1 67 67 GLY C C 13 173.384 0.000 . . . . . . 67 G C . 17196 1 797 . 1 1 67 67 GLY CA C 13 44.830 0.015 . . . . . . 67 G CA . 17196 1 798 . 1 1 67 67 GLY N N 15 105.353 0.011 . . . . . . 67 G N . 17196 1 799 . 1 1 68 68 TYR H H 1 6.773 0.001 . 1 . . . . 68 Y HN . 17196 1 800 . 1 1 68 68 TYR HA H 1 4.662 0.016 . . . . . . 68 Y HA . 17196 1 801 . 1 1 68 68 TYR HB2 H 1 2.990 0.010 . . . . . . 68 Y HB2 . 17196 1 802 . 1 1 68 68 TYR HB3 H 1 2.297 0.022 . . . . . . 68 Y HB3 . 17196 1 803 . 1 1 68 68 TYR HD1 H 1 6.943 0.000 . . . . . . 68 Y HD# . 17196 1 804 . 1 1 68 68 TYR HD2 H 1 6.943 0.000 . . . . . . 68 Y HD# . 17196 1 805 . 1 1 68 68 TYR HE1 H 1 6.878 0.000 . . . . . . 68 Y HE# . 17196 1 806 . 1 1 68 68 TYR HE2 H 1 6.878 0.000 . . . . . . 68 Y HE# . 17196 1 807 . 1 1 68 68 TYR C C 13 173.567 0.000 . . . . . . 68 Y C . 17196 1 808 . 1 1 68 68 TYR CA C 13 57.227 0.032 . . . . . . 68 Y CA . 17196 1 809 . 1 1 68 68 TYR CB C 13 39.563 0.066 . . . . . . 68 Y CB . 17196 1 810 . 1 1 68 68 TYR CD1 C 13 130.441 0.000 . . . . . . 68 Y CD1 . 17196 1 811 . 1 1 68 68 TYR CE1 C 13 115.970 0.000 . . . . . . 68 Y CE1 . 17196 1 812 . 1 1 68 68 TYR CE2 C 13 116.013 0.000 . . . . . . 68 Y CE2 . 17196 1 813 . 1 1 68 68 TYR N N 15 119.267 0.018 . . . . . . 68 Y N . 17196 1 814 . 1 1 69 69 ASP H H 1 7.899 0.002 . 1 . . . . 69 D HN . 17196 1 815 . 1 1 69 69 ASP HA H 1 4.947 0.025 . . . . . . 69 D HA . 17196 1 816 . 1 1 69 69 ASP HB2 H 1 2.603 0.006 . . . . . . 69 D HB2 . 17196 1 817 . 1 1 69 69 ASP HB3 H 1 2.463 0.006 . . . . . . 69 D HB3 . 17196 1 818 . 1 1 69 69 ASP C C 13 175.683 0.000 . . . . . . 69 D C . 17196 1 819 . 1 1 69 69 ASP CA C 13 53.623 0.035 . . . . . . 69 D CA . 17196 1 820 . 1 1 69 69 ASP CB C 13 42.833 0.245 . . . . . . 69 D CB . 17196 1 821 . 1 1 69 69 ASP N N 15 118.923 0.011 . . . . . . 69 D N . 17196 1 822 . 1 1 70 70 VAL H H 1 9.461 0.001 . 1 . . . . 70 V HN . 17196 1 823 . 1 1 70 70 VAL HA H 1 4.626 0.041 . . . . . . 70 V HA . 17196 1 824 . 1 1 70 70 VAL HB H 1 2.068 0.011 . . . . . . 70 V HB . 17196 1 825 . 1 1 70 70 VAL HG11 H 1 0.963 0.009 . . . . . . 70 V HG1# . 17196 1 826 . 1 1 70 70 VAL HG12 H 1 0.963 0.009 . . . . . . 70 V HG1# . 17196 1 827 . 1 1 70 70 VAL HG13 H 1 0.963 0.009 . . . . . . 70 V HG1# . 17196 1 828 . 1 1 70 70 VAL HG21 H 1 0.933 0.000 . . . . . . 70 V HG2# . 17196 1 829 . 1 1 70 70 VAL HG22 H 1 0.933 0.000 . . . . . . 70 V HG2# . 17196 1 830 . 1 1 70 70 VAL HG23 H 1 0.933 0.000 . . . . . . 70 V HG2# . 17196 1 831 . 1 1 70 70 VAL C C 13 175.818 0.000 . . . . . . 70 V C . 17196 1 832 . 1 1 70 70 VAL CA C 13 62.292 0.165 . . . . . . 70 V CA . 17196 1 833 . 1 1 70 70 VAL CB C 13 31.951 0.003 . . . . . . 70 V CB . 17196 1 834 . 1 1 70 70 VAL CG1 C 13 23.021 0.038 . . . . . . 70 V CG1 . 17196 1 835 . 1 1 70 70 VAL CG2 C 13 22.458 0.064 . . . . . . 70 V CG2 . 17196 1 836 . 1 1 70 70 VAL N N 15 125.699 0.008 . . . . . . 70 V N . 17196 1 837 . 1 1 71 71 GLN H H 1 8.787 0.001 . 1 . . . . 71 Q HN . 17196 1 838 . 1 1 71 71 GLN HA H 1 4.517 0.001 . . . . . . 71 Q HA . 17196 1 839 . 1 1 71 71 GLN HB2 H 1 2.135 0.000 . . . . . . 71 Q HB2 . 17196 1 840 . 1 1 71 71 GLN HB3 H 1 1.986 0.000 . . . . . . 71 Q HB3 . 17196 1 841 . 1 1 71 71 GLN HG2 H 1 2.284 0.001 . . . . . . 71 Q HG2 . 17196 1 842 . 1 1 71 71 GLN HG3 H 1 2.278 0.000 . . . . . . 71 Q HG3 . 17196 1 843 . 1 1 71 71 GLN CA C 13 55.535 0.068 . . . . . . 71 Q CA . 17196 1 844 . 1 1 71 71 GLN CB C 13 30.663 0.000 . . . . . . 71 Q CB . 17196 1 845 . 1 1 71 71 GLN CG C 13 36.398 0.018 . . . . . . 71 Q CG . 17196 1 846 . 1 1 71 71 GLN N N 15 126.226 0.009 . . . . . . 71 Q N . 17196 1 stop_ save_