data_16067 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16067 _Entry.Title ; Backbone assignment of RelB antitoxin C-terminal peptide (RelBc) in the RelE-free state ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2008-12-17 _Entry.Accession_date 2008-12-17 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.13 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details 'There is a related deposition of this peptide in complex with its cognate toxin RelE.' _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 Guang-Yao Li . . . 16067 2 Yonglong Zhang . . . 16067 3 Masayori Inouye . . . 16067 4 Mitsuhiko Ikura . . . 16067 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Ikura group, OCI' . 16067 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 16067 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 66 16067 '15N chemical shifts' 31 16067 '1H chemical shifts' 31 16067 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2009-05-18 2008-12-17 update BMRB 'complete entry citation' 16067 1 . . 2009-04-22 2008-12-17 original author 'original release' 16067 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 16065 'RelE:RelBc complex' 16067 BMRB 16066 RelE 16067 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 16067 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 19297318 _Citation.Full_citation . _Citation.Title ; Inhibitory mechanism of E. coli RelE/RelB toxin/antitoxin module involves a helix displacement near a mRNA interferase active site ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume 284 _Citation.Journal_issue 21 _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 14628 _Citation.Page_last 14636 _Citation.Year 2009 _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 Guang-Yao Li . . . 16067 1 2 Yonglong Zhang . . . 16067 1 3 Masayori Inouye . . . 16067 1 4 Mitsuhiko Ikura . . . 16067 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID Antitoxin 16067 1 RelB 16067 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16067 _Assembly.ID 1 _Assembly.Name RelBc _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 4128.7 _Assembly.Enzyme_commission_number . _Assembly.Details 'E. coli antitoxin C-terminal peptide (RelBc, K47-L79)' _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 'chain A' 1 $RelBc A . yes native no no . Antitoxin 'It is a monomer in solution.' 16067 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes BMRB 16065 . . 'solution NMR' . 'Chemical shifts of RelE:RelBc complex' . 16067 1 yes BMRB 16066 . . 'solution NMR' . 'Chemical shifts of the RelE toxin in the free state.' . 16067 1 yes PDB 2KC8 . . 'solution NMR' . 'The complex structure of the RelE toxin bound to the antitoxin RelBc.' . 16067 1 yes PDB 2KC9 . . 'solution NMR' . 'The structure of the RelE toxin in the free state.' . 16067 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'Antitoxin, which countacts the toxicity of RelE.' 16067 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_RelBc _Entity.Sf_category entity _Entity.Sf_framecode RelBc _Entity.Entry_ID 16067 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name RelBc _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GSHKQTLLSDEDAELVEIVK ERLRNPKPVRVTLDEL ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'Residues 1-3 represent a cloning artifact from the affinity tag.' _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 36 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 4128.7 _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 2KC8 . "Structure Of E. Coli Toxin Rele (R81aR83A) MUTANT IN Complex With Antitoxin Relbc (K47-L79) Peptide" . . . . . 100.00 36 100.00 100.00 5.03e-15 . . . . 16067 1 2 no PDB 4FXE . "Crystal Structure Of The Intact E. Coli Relbe Toxin-Antitoxin Complex" . . . . . 94.44 79 97.06 97.06 3.61e-12 . . . . 16067 1 3 no DBJ BAA15263 . "bifunctional antitoxin of the RelE-RelB toxin-antitoxin system and transcriptional repressor [Escherichia coli str. K12 substr." . . . . . 94.44 79 97.06 97.06 3.61e-12 . . . . 16067 1 4 no DBJ BAI25453 . "bifunctional antitoxin of the RelE-RelB toxin-antitoxin system/transcriptional repressor [Escherichia coli O26:H11 str. 11368]" . . . . . 94.44 79 97.06 97.06 3.61e-12 . . . . 16067 1 5 no DBJ BAJ43364 . "bifunctional antitoxin/transcriptional repressorRelB [Escherichia coli DH1]" . . . . . 94.44 79 97.06 97.06 3.61e-12 . . . . 16067 1 6 no EMBL CAA26250 . "unnamed protein product [Escherichia coli]" . . . . . 94.44 79 97.06 97.06 3.61e-12 . . . . 16067 1 7 no EMBL CAQ98463 . "bifunctional antitoxin of the RelE-RelB toxin-antitoxin system and transcriptional repressor; Qin prophage [Escherichia coli IA" . . . . . 94.44 79 97.06 97.06 3.61e-12 . . . . 16067 1 8 no EMBL CBG34538 . "antitoxin of the RelE-RelB toxin-antitoxin system and transcriptional repressor of relBEF [Escherichia coli 042]" . . . . . 94.44 79 97.06 97.06 3.61e-12 . . . . 16067 1 9 no EMBL CBK86917 . "addiction module antitoxin, RelB/DinJ family [Enterobacter cloacae subsp. cloacae NCTC 9394]" . . . . . 94.44 79 97.06 97.06 3.61e-12 . . . . 16067 1 10 no EMBL CCF87937 . "Negative regulator of translation [Salmonella enterica subsp. enterica serovar Senftenberg str. SS209]" . . . . . 94.44 79 97.06 97.06 3.61e-12 . . . . 16067 1 11 no GB AAC74637 . "antitoxin of the RelE-RelB toxin-antitoxin syste; transcriptional repressor [Escherichia coli str. K-12 substr. MG1655]" . . . . . 94.44 79 97.06 97.06 3.61e-12 . . . . 16067 1 12 no GB AAN43138 . "negative regulator of translation [Shigella flexneri 2a str. 301]" . . . . . 94.44 79 97.06 97.06 3.61e-12 . . . . 16067 1 13 no GB AAP17029 . "negative regulator of translation [Shigella flexneri 2a str. 2457T]" . . . . . 94.44 79 97.06 97.06 3.61e-12 . . . . 16067 1 14 no GB ABF03723 . "negative regulator of translation [Shigella flexneri 5 str. 8401]" . . . . . 94.44 79 97.06 97.06 3.61e-12 . . . . 16067 1 15 no GB ABP62831 . "addiction module antitoxin, RelB/DinJ family [Enterobacter sp. 638]" . . . . . 94.44 79 97.06 97.06 3.61e-12 . . . . 16067 1 16 no REF NP_416082 . "antitoxin of the RelE-RelB toxin-antitoxin syste; transcriptional repressor [Escherichia coli str. K-12 substr. MG1655]" . . . . . 94.44 79 97.06 97.06 3.61e-12 . . . . 16067 1 17 no REF NP_707431 . "bifunctional antitoxin/transcriptional repressor RelB [Shigella flexneri 2a str. 301]" . . . . . 94.44 79 97.06 97.06 3.61e-12 . . . . 16067 1 18 no REF WP_000534858 . "MULTISPECIES: antitoxin RelB [Proteobacteria]" . . . . . 94.44 79 97.06 97.06 3.61e-12 . . . . 16067 1 19 no REF WP_001413280 . "antitoxin RelB [Escherichia coli]" . . . . . 94.44 79 97.06 97.06 3.72e-12 . . . . 16067 1 20 no REF WP_001625283 . "antitoxin RelB [Escherichia coli]" . . . . . 94.44 83 97.06 97.06 4.58e-12 . . . . 16067 1 21 no SP P0C079 . "RecName: Full=Antitoxin RelB" . . . . . 94.44 79 97.06 97.06 3.61e-12 . . . . 16067 1 22 no SP P0C080 . "RecName: Full=Antitoxin RelB" . . . . . 94.44 79 97.06 97.06 3.61e-12 . . . . 16067 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID Antitoxin 16067 1 'Transcriptional repressor' 16067 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 -2 GLY . 16067 1 2 -1 SER . 16067 1 3 0 HIS . 16067 1 4 47 LYS . 16067 1 5 48 GLN . 16067 1 6 49 THR . 16067 1 7 50 LEU . 16067 1 8 51 LEU . 16067 1 9 52 SER . 16067 1 10 53 ASP . 16067 1 11 54 GLU . 16067 1 12 55 ASP . 16067 1 13 56 ALA . 16067 1 14 57 GLU . 16067 1 15 58 LEU . 16067 1 16 59 VAL . 16067 1 17 60 GLU . 16067 1 18 61 ILE . 16067 1 19 62 VAL . 16067 1 20 63 LYS . 16067 1 21 64 GLU . 16067 1 22 65 ARG . 16067 1 23 66 LEU . 16067 1 24 67 ARG . 16067 1 25 68 ASN . 16067 1 26 69 PRO . 16067 1 27 70 LYS . 16067 1 28 71 PRO . 16067 1 29 72 VAL . 16067 1 30 73 ARG . 16067 1 31 74 VAL . 16067 1 32 75 THR . 16067 1 33 76 LEU . 16067 1 34 77 ASP . 16067 1 35 78 GLU . 16067 1 36 79 LEU . 16067 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 16067 1 . SER 2 2 16067 1 . HIS 3 3 16067 1 . LYS 4 4 16067 1 . GLN 5 5 16067 1 . THR 6 6 16067 1 . LEU 7 7 16067 1 . LEU 8 8 16067 1 . SER 9 9 16067 1 . ASP 10 10 16067 1 . GLU 11 11 16067 1 . ASP 12 12 16067 1 . ALA 13 13 16067 1 . GLU 14 14 16067 1 . LEU 15 15 16067 1 . VAL 16 16 16067 1 . GLU 17 17 16067 1 . ILE 18 18 16067 1 . VAL 19 19 16067 1 . LYS 20 20 16067 1 . GLU 21 21 16067 1 . ARG 22 22 16067 1 . LEU 23 23 16067 1 . ARG 24 24 16067 1 . ASN 25 25 16067 1 . PRO 26 26 16067 1 . LYS 27 27 16067 1 . PRO 28 28 16067 1 . VAL 29 29 16067 1 . ARG 30 30 16067 1 . VAL 31 31 16067 1 . THR 32 32 16067 1 . LEU 33 33 16067 1 . ASP 34 34 16067 1 . GLU 35 35 16067 1 . LEU 36 36 16067 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 16067 _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 $RelBc . 562 organism . 'Escherichia coli' 'E. coli' . . Eubacteria . Escherichia coli . . . . . . . . . . . . . . . . . . . . . 16067 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 16067 _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 $RelBc . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21 DE3 . . . . . . . . . . . . . . PGEX2T . . . 'RelBc (K47-L79) is expressed with GST-tag fusion. The GST-tag is removed by thrombin afterward.' . . 16067 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_h2o _Sample.Sf_category sample _Sample.Sf_framecode sample_h2o _Sample.Entry_ID 16067 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 2 _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 RelBc '[U-13C; U-15N]' . . 1 $RelBc . . 1 . . mM 0.2 . . . 16067 1 2 'sodium phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 16067 1 3 'sodium chloride' 'natural abundance' . . . . . . 300 . . mM . . . . 16067 1 4 DTT 'natural abundance' . . . . . . 1 . . mM . . . . 16067 1 5 'sodium azide' 'natural abundance' . . . . . . 0.5 . . mM . . . . 16067 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 16067 _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' 0.5 0.05 M 16067 1 pH 6.5 0.05 pH 16067 1 pressure 1 . atm 16067 1 temperature 296.5 0.1 K 16067 1 stop_ save_ ############################ # Computer software used # ############################ save_VNMR _Software.Sf_category software _Software.Sf_framecode VNMR _Software.Entry_ID 16067 _Software.ID 1 _Software.Name VNMR _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Varian . . 16067 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 16067 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 16067 _Software.ID 2 _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' . . 16067 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 16067 2 stop_ save_ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 16067 _Software.ID 3 _Software.Name XEASY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bartels et al.' . . 16067 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 16067 3 'data analysis' 16067 3 'peak picking' 16067 3 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 16067 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 16067 _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 . 500 . . . 16067 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 16067 _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_h2o isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16067 1 2 '3D HNCACB' no . . . . . . . . . . 1 $sample_h2o isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16067 1 3 '3D C(CO)NH' no . . . . . . . . . . 1 $sample_h2o isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16067 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 16067 _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 . indirect 0.251449530 . . . . . . . . . 16067 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 16067 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.101329118 . . . . . . . . . 16067 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 16067 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 16067 1 2 '3D HNCACB' . . . 16067 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 3 $XEASY . . 16067 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 4 4 LYS H H 1 8.509 0.001 . 1 . . . . 47 LYS HN . 16067 1 2 . 1 1 4 4 LYS CA C 13 56.225 0 . 1 . . . . 47 LYS CA . 16067 1 3 . 1 1 4 4 LYS CB C 13 32.873 0 . 1 . . . . 47 LYS CB . 16067 1 4 . 1 1 4 4 LYS N N 15 121.949 0 . 1 . . . . 47 LYS N . 16067 1 5 . 1 1 5 5 GLN H H 1 8.508 0 . 1 . . . . 48 GLN HN . 16067 1 6 . 1 1 5 5 GLN CA C 13 55.746 0 . 1 . . . . 48 GLN CA . 16067 1 7 . 1 1 5 5 GLN CB C 13 29.54 0 . 1 . . . . 48 GLN CB . 16067 1 8 . 1 1 5 5 GLN N N 15 121.949 0 . 1 . . . . 48 GLN N . 16067 1 9 . 1 1 6 6 THR H H 1 8.245 0.002 . 1 . . . . 49 THR HN . 16067 1 10 . 1 1 6 6 THR CA C 13 61.784 0 . 1 . . . . 49 THR CA . 16067 1 11 . 1 1 6 6 THR CB C 13 69.534 0 . 1 . . . . 49 THR CB . 16067 1 12 . 1 1 6 6 THR N N 15 116.347 0 . 1 . . . . 49 THR N . 16067 1 13 . 1 1 7 7 LEU H H 1 8.322 0 . 1 . . . . 50 LEU HN . 16067 1 14 . 1 1 7 7 LEU CA C 13 54.935 0 . 1 . . . . 50 LEU CA . 16067 1 15 . 1 1 7 7 LEU CB C 13 42.296 0 . 1 . . . . 50 LEU CB . 16067 1 16 . 1 1 7 7 LEU N N 15 124.968 0 . 1 . . . . 50 LEU N . 16067 1 17 . 1 1 8 8 LEU H H 1 8.306 0 . 1 . . . . 51 LEU HN . 16067 1 18 . 1 1 8 8 LEU CA C 13 54.908 0 . 1 . . . . 51 LEU CA . 16067 1 19 . 1 1 8 8 LEU CB C 13 42.296 0 . 1 . . . . 51 LEU CB . 16067 1 20 . 1 1 8 8 LEU N N 15 123.239 0 . 1 . . . . 51 LEU N . 16067 1 21 . 1 1 9 9 SER H H 1 8.375 0 . 1 . . . . 52 SER HN . 16067 1 22 . 1 1 9 9 SER CA C 13 57.866 0.016 . 1 . . . . 52 SER CA . 16067 1 23 . 1 1 9 9 SER CB C 13 63.889 0 . 1 . . . . 52 SER CB . 16067 1 24 . 1 1 9 9 SER N N 15 116.347 0 . 1 . . . . 52 SER N . 16067 1 25 . 1 1 10 10 ASP H H 1 8.434 0.002 . 1 . . . . 53 ASP HN . 16067 1 26 . 1 1 10 10 ASP CA C 13 54.825 0 . 1 . . . . 53 ASP CA . 16067 1 27 . 1 1 10 10 ASP CB C 13 40.825 0 . 1 . . . . 53 ASP CB . 16067 1 28 . 1 1 10 10 ASP N N 15 122.469 0 . 1 . . . . 53 ASP N . 16067 1 29 . 1 1 11 11 GLU H H 1 8.384 0 . 1 . . . . 54 GLU HN . 16067 1 30 . 1 1 11 11 GLU CA C 13 57.149 0.019 . 1 . . . . 54 GLU CA . 16067 1 31 . 1 1 11 11 GLU CB C 13 30.127 0.015 . 1 . . . . 54 GLU CB . 16067 1 32 . 1 1 11 11 GLU N N 15 120.496 0 . 1 . . . . 54 GLU N . 16067 1 33 . 1 1 12 12 ASP H H 1 8.222 0 . 1 . . . . 55 ASP HN . 16067 1 34 . 1 1 12 12 ASP CA C 13 54.679 0 . 1 . . . . 55 ASP CA . 16067 1 35 . 1 1 12 12 ASP CB C 13 41.028 0 . 1 . . . . 55 ASP CB . 16067 1 36 . 1 1 12 12 ASP N N 15 121.015 0 . 1 . . . . 55 ASP N . 16067 1 37 . 1 1 13 13 ALA H H 1 8.137 0 . 1 . . . . 56 ALA HN . 16067 1 38 . 1 1 13 13 ALA CA C 13 53.158 0.012 . 1 . . . . 56 ALA CA . 16067 1 39 . 1 1 13 13 ALA CB C 13 19.134 0.007 . 1 . . . . 56 ALA CB . 16067 1 40 . 1 1 13 13 ALA N N 15 124.104 0 . 1 . . . . 56 ALA N . 16067 1 41 . 1 1 14 14 GLU H H 1 8.275 0 . 1 . . . . 57 GLU HN . 16067 1 42 . 1 1 14 14 GLU CA C 13 56.973 0.009 . 1 . . . . 57 GLU CA . 16067 1 43 . 1 1 14 14 GLU CB C 13 29.882 0.005 . 1 . . . . 57 GLU CB . 16067 1 44 . 1 1 14 14 GLU N N 15 118.808 0 . 1 . . . . 57 GLU N . 16067 1 45 . 1 1 15 15 LEU H H 1 8.025 0 . 1 . . . . 58 LEU HN . 16067 1 46 . 1 1 15 15 LEU CA C 13 55.578 0.012 . 1 . . . . 58 LEU CA . 16067 1 47 . 1 1 15 15 LEU CB C 13 41.884 0 . 1 . . . . 58 LEU CB . 16067 1 48 . 1 1 15 15 LEU N N 15 122.227 0 . 1 . . . . 58 LEU N . 16067 1 49 . 1 1 16 16 VAL H H 1 7.949 0 . 1 . . . . 59 VAL HN . 16067 1 50 . 1 1 16 16 VAL CA C 13 63.178 0.016 . 1 . . . . 59 VAL CA . 16067 1 51 . 1 1 16 16 VAL CB C 13 32.422 0 . 1 . . . . 59 VAL CB . 16067 1 52 . 1 1 16 16 VAL N N 15 120.225 0 . 1 . . . . 59 VAL N . 16067 1 53 . 1 1 17 17 GLU H H 1 8.259 0 . 1 . . . . 60 GLU HN . 16067 1 54 . 1 1 17 17 GLU CA C 13 56.876 0.005 . 1 . . . . 60 GLU CA . 16067 1 55 . 1 1 17 17 GLU CB C 13 29.896 0 . 1 . . . . 60 GLU CB . 16067 1 56 . 1 1 17 17 GLU N N 15 122.595 0 . 1 . . . . 60 GLU N . 16067 1 57 . 1 1 18 18 ILE H H 1 8.066 0.001 . 1 . . . . 61 ILE HN . 16067 1 58 . 1 1 18 18 ILE CA C 13 61.857 0.014 . 1 . . . . 61 ILE CA . 16067 1 59 . 1 1 18 18 ILE CB C 13 38.266 0.005 . 1 . . . . 61 ILE CB . 16067 1 60 . 1 1 18 18 ILE N N 15 122.128 0 . 1 . . . . 61 ILE N . 16067 1 61 . 1 1 19 19 VAL H H 1 8.111 0.002 . 1 . . . . 62 VAL HN . 16067 1 62 . 1 1 19 19 VAL CA C 13 63.616 0.008 . 1 . . . . 62 VAL CA . 16067 1 63 . 1 1 19 19 VAL CB C 13 32.098 0.022 . 1 . . . . 62 VAL CB . 16067 1 64 . 1 1 19 19 VAL N N 15 123.554 0 . 1 . . . . 62 VAL N . 16067 1 65 . 1 1 20 20 LYS H H 1 8.235 0 . 1 . . . . 63 LYS HN . 16067 1 66 . 1 1 20 20 LYS CA C 13 57.431 0.008 . 1 . . . . 63 LYS CA . 16067 1 67 . 1 1 20 20 LYS CB C 13 32.617 0 . 1 . . . . 63 LYS CB . 16067 1 68 . 1 1 20 20 LYS N N 15 123.314 0 . 1 . . . . 63 LYS N . 16067 1 69 . 1 1 21 21 GLU H H 1 8.257 0 . 1 . . . . 64 GLU HN . 16067 1 70 . 1 1 21 21 GLU CA C 13 57.31 0 . 1 . . . . 64 GLU CA . 16067 1 71 . 1 1 21 21 GLU CB C 13 29.885 0 . 1 . . . . 64 GLU CB . 16067 1 72 . 1 1 21 21 GLU N N 15 120.622 0.019 . 1 . . . . 64 GLU N . 16067 1 73 . 1 1 22 22 ARG H H 1 8.179 0 . 1 . . . . 65 ARG HN . 16067 1 74 . 1 1 22 22 ARG CA C 13 56.674 0 . 1 . . . . 65 ARG CA . 16067 1 75 . 1 1 22 22 ARG CB C 13 30.52 0 . 1 . . . . 65 ARG CB . 16067 1 76 . 1 1 22 22 ARG N N 15 120.784 0 . 1 . . . . 65 ARG N . 16067 1 77 . 1 1 23 23 LEU H H 1 8.042 0 . 1 . . . . 66 LEU HN . 16067 1 78 . 1 1 23 23 LEU CA C 13 55.297 0 . 1 . . . . 66 LEU CA . 16067 1 79 . 1 1 23 23 LEU CB C 13 42.087 0 . 1 . . . . 66 LEU CB . 16067 1 80 . 1 1 23 23 LEU N N 15 121.246 0 . 1 . . . . 66 LEU N . 16067 1 81 . 1 1 24 24 ARG H H 1 8.073 0 . 1 . . . . 67 ARG HN . 16067 1 82 . 1 1 24 24 ARG CA C 13 56.102 0 . 1 . . . . 67 ARG CA . 16067 1 83 . 1 1 24 24 ARG CB C 13 30.732 0 . 1 . . . . 67 ARG CB . 16067 1 84 . 1 1 24 24 ARG N N 15 120.656 0 . 1 . . . . 67 ARG N . 16067 1 85 . 1 1 25 25 ASN H H 1 8.191 0 . 1 . . . . 68 ASN HN . 16067 1 86 . 1 1 25 25 ASN CA C 13 56.384 0 . 1 . . . . 68 ASN CA . 16067 1 87 . 1 1 25 25 ASN CB C 13 41.056 0 . 1 . . . . 68 ASN CB . 16067 1 88 . 1 1 25 25 ASN N N 15 120.784 0 . 1 . . . . 68 ASN N . 16067 1 89 . 1 1 26 26 PRO CA C 13 62.979 0 . 1 . . . . 69 PRO CA . 16067 1 90 . 1 1 26 26 PRO CB C 13 32.101 0 . 1 . . . . 69 PRO CB . 16067 1 91 . 1 1 27 27 LYS H H 1 8.322 0 . 1 . . . . 70 LYS HN . 16067 1 92 . 1 1 27 27 LYS CA C 13 53.847 0 . 1 . . . . 70 LYS CA . 16067 1 93 . 1 1 27 27 LYS CB C 13 32.33 0 . 1 . . . . 70 LYS CB . 16067 1 94 . 1 1 27 27 LYS N N 15 122.519 0 . 1 . . . . 70 LYS N . 16067 1 95 . 1 1 28 28 PRO CA C 13 62.803 0 . 1 . . . . 71 PRO CA . 16067 1 96 . 1 1 28 28 PRO CB C 13 32.09 0 . 1 . . . . 71 PRO CB . 16067 1 97 . 1 1 29 29 VAL H H 1 8.25 0 . 1 . . . . 72 VAL HN . 16067 1 98 . 1 1 29 29 VAL CA C 13 62.281 0 . 1 . . . . 72 VAL CA . 16067 1 99 . 1 1 29 29 VAL CB C 13 32.706 0.029 . 1 . . . . 72 VAL CB . 16067 1 100 . 1 1 29 29 VAL N N 15 120.957 0 . 1 . . . . 72 VAL N . 16067 1 101 . 1 1 30 30 ARG H H 1 8.386 0 . 1 . . . . 73 ARG HN . 16067 1 102 . 1 1 30 30 ARG CA C 13 55.613 0 . 1 . . . . 73 ARG CA . 16067 1 103 . 1 1 30 30 ARG CB C 13 30.903 0 . 1 . . . . 73 ARG CB . 16067 1 104 . 1 1 30 30 ARG N N 15 125.259 0 . 1 . . . . 73 ARG N . 16067 1 105 . 1 1 31 31 VAL H H 1 8.338 0 . 1 . . . . 74 VAL HN . 16067 1 106 . 1 1 31 31 VAL CA C 13 62.185 0 . 1 . . . . 74 VAL CA . 16067 1 107 . 1 1 31 31 VAL CB C 13 32.821 0.01 . 1 . . . . 74 VAL CB . 16067 1 108 . 1 1 31 31 VAL N N 15 122.368 0 . 1 . . . . 74 VAL N . 16067 1 109 . 1 1 32 32 THR H H 1 8.228 0 . 1 . . . . 75 THR HN . 16067 1 110 . 1 1 32 32 THR CA C 13 61.337 0 . 1 . . . . 75 THR CA . 16067 1 111 . 1 1 32 32 THR CB C 13 69.63 0 . 1 . . . . 75 THR CB . 16067 1 112 . 1 1 32 32 THR N N 15 118.303 0 . 1 . . . . 75 THR N . 16067 1 113 . 1 1 33 33 LEU H H 1 8.361 0.001 . 1 . . . . 76 LEU HN . 16067 1 114 . 1 1 33 33 LEU CA C 13 55.083 0.014 . 1 . . . . 76 LEU CA . 16067 1 115 . 1 1 33 33 LEU CB C 13 42.167 0.027 . 1 . . . . 76 LEU CB . 16067 1 116 . 1 1 33 33 LEU N N 15 124.501 0 . 1 . . . . 76 LEU N . 16067 1 117 . 1 1 34 34 ASP H H 1 8.252 0.001 . 1 . . . . 77 ASP HN . 16067 1 118 . 1 1 34 34 ASP CA C 13 54.463 0.025 . 1 . . . . 77 ASP CA . 16067 1 119 . 1 1 34 34 ASP CB C 13 41.065 0 . 1 . . . . 77 ASP CB . 16067 1 120 . 1 1 34 34 ASP N N 15 120.225 0 . 1 . . . . 77 ASP N . 16067 1 121 . 1 1 35 35 GLU H H 1 8.18 0 . 1 . . . . 78 GLU HN . 16067 1 122 . 1 1 35 35 GLU CA C 13 56.262 0.011 . 1 . . . . 78 GLU CA . 16067 1 123 . 1 1 35 35 GLU CB C 13 30.411 0 . 1 . . . . 78 GLU CB . 16067 1 124 . 1 1 35 35 GLU N N 15 120.656 0 . 1 . . . . 78 GLU N . 16067 1 125 . 1 1 36 36 LEU H H 1 7.847 0 . 1 . . . . 79 LEU HN . 16067 1 126 . 1 1 36 36 LEU CA C 13 56.561 0 . 1 . . . . 79 LEU CA . 16067 1 127 . 1 1 36 36 LEU CB C 13 43.189 0 . 1 . . . . 79 LEU CB . 16067 1 128 . 1 1 36 36 LEU N N 15 128.921 0 . 1 . . . . 79 LEU N . 16067 1 stop_ save_