data_19809 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19809 _Entry.Title ; Solution structure of YSCUCN in a micellar complex with SDS ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2014-02-20 _Entry.Accession_date 2014-02-20 _Entry.Last_release_date 2014-11-24 _Entry.Original_release_date 2014-11-24 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Christoph Weise . F. . 19809 2 Magnus Wolf-Watz . . . 19809 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 19809 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID PROTEIN . 19809 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19809 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 95 19809 '13C chemical shifts' 55 19809 '15N chemical shifts' 55 19809 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 . . 2014-11-24 2014-02-20 original author . 19809 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2ML9 'BMRB Entry Tracking System' 19809 PDB 2JLI 'Crystal structure of Yersinia pestis YscUC' 19809 PDB 2V5G 'Crystal structure of Yersinia enterocolitica YscUC(N263A)' 19809 PDB 3BZL 'Crystal structure of Escherichia coli EscUC' 19809 PDB 3BZV 'Crystal structure of Escherichia coli EscUC(T264A)' 19809 PDB 3C01 'Crystal structure of Salmonella typhimurium SpaSC' 19809 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 19809 _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 'Negatively Charged Lipid Membranes Promote a Disorder-Order Transition in the Yersinia YscU Protein' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biophys. J.' _Citation.Journal_name_full 'Biophysical Journal' _Citation.Journal_volume 107 _Citation.Journal_issue . _Citation.Journal_ASTM BIOJAU _Citation.Journal_ISSN 0006-3495 _Citation.Journal_CSD 0030 _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 1950 _Citation.Page_last 1961 _Citation.Year 2014 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Christoph Weise . F. . 19809 1 2 Frederic Login . H . 19809 1 3 Oanh Ho . H. . 19809 1 4 Gerhard Grobner . H. . 19809 1 5 Hans Wolf-Watz . H. . 19809 1 6 Magnus Wolf-Watz . . . 19809 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19809 _Assembly.ID 1 _Assembly.Name 'YSCUCN in a micellar complex with SDS' _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 entity 1 $entity A . yes native no no . . . 19809 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 19809 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity _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 ; GPLGSIKELKMSKDEIKREY KEMEGSPEIKSKRRQFHQEI QSRNMRENVKRSSVVVAN ; _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 58 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 6832.921 _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 2JLH . "Crystal Structure Of The Cytoplasmic Domain Of Yersinia Pestis Yscu N263a Mutant" . . . . . 89.66 144 100.00 100.00 7.88e-26 . . . . 19809 1 2 no PDB 2JLI . "Atomic Resolution Structure Of The Cytoplasmic Domain Of Yersinia Pestis Yscu, A Regulatory Switch Involved In Type Iii Secreti" . . . . . 75.86 123 100.00 100.00 1.28e-20 . . . . 19809 1 3 no PDB 2JLJ . "Crystal Structure Of The Cytoplasmic Domain Of Yersinia Pestis Yscu N263a P264a Mutant" . . . . . 89.66 144 100.00 100.00 7.23e-26 . . . . 19809 1 4 no PDB 2ML9 . "Solution Structure Of Yscucn In A Micellar Complex With Sds" . . . . . 100.00 58 100.00 100.00 1.55e-31 . . . . 19809 1 5 no EMBL CAB54924 . "putative type III secretion protein [Yersinia pestis CO92]" . . . . . 91.38 354 100.00 100.00 7.83e-26 . . . . 19809 1 6 no EMBL CAF25417 . "yscU; putative type III secretion protein [Yersinia pseudotuberculosis IP 32953]" . . . . . 91.38 354 100.00 100.00 7.83e-26 . . . . 19809 1 7 no EMBL CAL10055 . "putative type III secretion protein [Yersinia enterocolitica subsp. enterocolitica 8081]" . . . . . 91.38 354 98.11 98.11 9.42e-25 . . . . 19809 1 8 no EMBL CBW54704 . "YscU, T3SS component, autocleavable regulator,PMID 19165725 [Yersinia enterocolitica (type O:8)]" . . . . . 91.38 354 98.11 98.11 9.42e-25 . . . . 19809 1 9 no EMBL CBY78168 . "type III secretion inner membrane protein (YscU,SpaS,EscU,HrcU,SsaU, homologous to flagellar export components) [Yersinia enter" . . . . . 91.38 354 98.11 98.11 9.33e-25 . . . . 19809 1 10 no GB AAA27681 . "yscU [Yersinia pseudotuberculosis]" . . . . . 91.38 354 100.00 100.00 7.83e-26 . . . . 19809 1 11 no GB AAC62556 . "Yop proteins translocation protein U homolog [Yersinia pestis]" . . . . . 91.38 354 100.00 100.00 7.83e-26 . . . . 19809 1 12 no GB AAC69784 . "type III secretion protein [Yersinia pestis]" . . . . . 91.38 354 100.00 100.00 7.83e-26 . . . . 19809 1 13 no GB AAD16831 . "YscU [Yersinia enterocolitica W22703]" . . . . . 91.38 354 98.11 98.11 9.33e-25 . . . . 19809 1 14 no GB AAK69230 . "YscU [Yersinia enterocolitica]" . . . . . 91.38 354 98.11 98.11 9.42e-25 . . . . 19809 1 15 no REF NP_052408 . "YscU [Yersinia enterocolitica W22703]" . . . . . 91.38 354 98.11 98.11 9.33e-25 . . . . 19809 1 16 no REF NP_395181 . "needle complex export protein [Yersinia pestis CO92]" . . . . . 91.38 354 100.00 100.00 7.83e-26 . . . . 19809 1 17 no REF NP_783682 . "YscU [Yersinia enterocolitica]" . . . . . 91.38 354 98.11 98.11 9.42e-25 . . . . 19809 1 18 no REF NP_857735 . "Yop proteins translocation protein U homolog [Yersinia pestis]" . . . . . 91.38 354 100.00 100.00 7.83e-26 . . . . 19809 1 19 no REF NP_857930 . "type III secretion protein [Yersinia pestis]" . . . . . 91.38 354 100.00 100.00 7.83e-26 . . . . 19809 1 20 no SP P69986 . "RecName: Full=Yop proteins translocation protein U" . . . . . 91.38 354 100.00 100.00 7.83e-26 . . . . 19809 1 21 no SP P69987 . "RecName: Full=Yop proteins translocation protein U" . . . . . 91.38 354 100.00 100.00 7.83e-26 . . . . 19809 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 -4 GLY . 19809 1 2 -3 PRO . 19809 1 3 -2 LEU . 19809 1 4 -1 GLY . 19809 1 5 0 SER . 19809 1 6 211 ILE . 19809 1 7 212 LYS . 19809 1 8 213 GLU . 19809 1 9 214 LEU . 19809 1 10 215 LYS . 19809 1 11 216 MET . 19809 1 12 217 SER . 19809 1 13 218 LYS . 19809 1 14 219 ASP . 19809 1 15 220 GLU . 19809 1 16 221 ILE . 19809 1 17 222 LYS . 19809 1 18 223 ARG . 19809 1 19 224 GLU . 19809 1 20 225 TYR . 19809 1 21 226 LYS . 19809 1 22 227 GLU . 19809 1 23 228 MET . 19809 1 24 229 GLU . 19809 1 25 230 GLY . 19809 1 26 231 SER . 19809 1 27 232 PRO . 19809 1 28 233 GLU . 19809 1 29 234 ILE . 19809 1 30 235 LYS . 19809 1 31 236 SER . 19809 1 32 237 LYS . 19809 1 33 238 ARG . 19809 1 34 239 ARG . 19809 1 35 240 GLN . 19809 1 36 241 PHE . 19809 1 37 242 HIS . 19809 1 38 243 GLN . 19809 1 39 244 GLU . 19809 1 40 245 ILE . 19809 1 41 246 GLN . 19809 1 42 247 SER . 19809 1 43 248 ARG . 19809 1 44 249 ASN . 19809 1 45 250 MET . 19809 1 46 251 ARG . 19809 1 47 252 GLU . 19809 1 48 253 ASN . 19809 1 49 254 VAL . 19809 1 50 255 LYS . 19809 1 51 256 ARG . 19809 1 52 257 SER . 19809 1 53 258 SER . 19809 1 54 259 VAL . 19809 1 55 260 VAL . 19809 1 56 261 VAL . 19809 1 57 262 ALA . 19809 1 58 263 ASN . 19809 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 19809 1 . PRO 2 2 19809 1 . LEU 3 3 19809 1 . GLY 4 4 19809 1 . SER 5 5 19809 1 . ILE 6 6 19809 1 . LYS 7 7 19809 1 . GLU 8 8 19809 1 . LEU 9 9 19809 1 . LYS 10 10 19809 1 . MET 11 11 19809 1 . SER 12 12 19809 1 . LYS 13 13 19809 1 . ASP 14 14 19809 1 . GLU 15 15 19809 1 . ILE 16 16 19809 1 . LYS 17 17 19809 1 . ARG 18 18 19809 1 . GLU 19 19 19809 1 . TYR 20 20 19809 1 . LYS 21 21 19809 1 . GLU 22 22 19809 1 . MET 23 23 19809 1 . GLU 24 24 19809 1 . GLY 25 25 19809 1 . SER 26 26 19809 1 . PRO 27 27 19809 1 . GLU 28 28 19809 1 . ILE 29 29 19809 1 . LYS 30 30 19809 1 . SER 31 31 19809 1 . LYS 32 32 19809 1 . ARG 33 33 19809 1 . ARG 34 34 19809 1 . GLN 35 35 19809 1 . PHE 36 36 19809 1 . HIS 37 37 19809 1 . GLN 38 38 19809 1 . GLU 39 39 19809 1 . ILE 40 40 19809 1 . GLN 41 41 19809 1 . SER 42 42 19809 1 . ARG 43 43 19809 1 . ASN 44 44 19809 1 . MET 45 45 19809 1 . ARG 46 46 19809 1 . GLU 47 47 19809 1 . ASN 48 48 19809 1 . VAL 49 49 19809 1 . LYS 50 50 19809 1 . ARG 51 51 19809 1 . SER 52 52 19809 1 . SER 53 53 19809 1 . VAL 54 54 19809 1 . VAL 55 55 19809 1 . VAL 56 56 19809 1 . ALA 57 57 19809 1 . ASN 58 58 19809 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 19809 _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 . 633 organism . 'Yersinia pseudotuberculosis' 'Yersinia pseudotuberculosis' . . Bacteria . Yersinia pseudotuberculosis . . . . . . . . . . . . . . . . yscu . 'YSCU RESIDUES 211-263' . . 19809 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 19809 _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 'BL21 (DE3) pLysS' . . . . . . . . . . . . . . . pGex-6p3 . . . . . . 19809 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 19809 _Sample.ID 1 _Sample.Type micelle _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '92% H2O/8% 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 protein '[U-99% 13C; U-99% 15N]' . . 1 $entity . . 100 . . uM . . . . 19809 1 2 'sodium phosphate' 'natural abundance' . . . . . . 30 . . mM . . . . 19809 1 3 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 19809 1 4 SDS 'natural abundance' . . . . . . 26 . . mM . . . . 19809 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 19809 _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 temperature 310 . K 19809 1 pH 6.0 . pH 19809 1 pressure 1 . atm 19809 1 'ionic strength' 0.12 . M 19809 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 19809 _Software.ID 1 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 19809 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 19809 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 19809 _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' . . 19809 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 19809 2 stop_ save_ save_ANSIG _Software.Sf_category software _Software.Sf_framecode ANSIG _Software.Entry_ID 19809 _Software.ID 3 _Software.Name ANSIG _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Kraulis . . 19809 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 19809 3 stop_ save_ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 19809 _Software.ID 4 _Software.Name X-PLOR_NIH _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 19809 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 19809 4 stop_ save_ save_ProcheckNMR _Software.Sf_category software _Software.Sf_framecode ProcheckNMR _Software.Entry_ID 19809 _Software.ID 5 _Software.Name ProcheckNMR _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Laskowski and MacArthur' . . 19809 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 19809 5 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Bruker _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker _NMR_spectrometer.Entry_ID 19809 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 19809 _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 Bruker Bruker Avance . 600 . . . 19809 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 19809 _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 $Bruker . . . . . . . . . . . . . . . . 19809 1 2 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $Bruker . . . . . . . . . . . . . . . . 19809 1 3 '3D 1H-15N TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $Bruker . . . . . . . . . . . . . . . . 19809 1 4 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $Bruker . . . . . . . . . . . . . . . . 19809 1 5 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $Bruker . . . . . . . . . . . . . . . . 19809 1 6 '3D HNHA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $Bruker . . . . . . . . . . . . . . . . 19809 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 19809 _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 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 19809 1 C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . . . . . 19809 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 19809 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 19809 _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' . . . 19809 1 2 '3D 1H-15N NOESY' . . . 19809 1 3 '3D 1H-15N TOCSY' . . . 19809 1 4 '3D HNCA' . . . 19809 1 5 '3D HN(CO)CA' . . . 19809 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 3 3 LEU H H 1 8.057 0.014 . 1 . . . A -2 LEU H . 19809 1 2 . 1 1 3 3 LEU HA H 1 4.230 0.028 . 1 . . . A -2 LEU HA . 19809 1 3 . 1 1 3 3 LEU CA C 13 56.876 0.179 . 1 . . . A -2 LEU CA . 19809 1 4 . 1 1 3 3 LEU N N 15 117.223 0.106 . 1 . . . A -2 LEU N . 19809 1 5 . 1 1 4 4 GLY H H 1 7.984 0.014 . 1 . . . A -1 GLY H . 19809 1 6 . 1 1 4 4 GLY HA2 H 1 3.985 0.028 . 2 . . . A -1 GLY HA2 . 19809 1 7 . 1 1 4 4 GLY HA3 H 1 3.985 0.028 . 2 . . . A -1 GLY HA3 . 19809 1 8 . 1 1 4 4 GLY CA C 13 46.612 0.179 . 1 . . . A -1 GLY CA . 19809 1 9 . 1 1 4 4 GLY N N 15 106.874 0.106 . 1 . . . A -1 GLY N . 19809 1 10 . 1 1 5 5 SER H H 1 8.006 0.014 . 1 . . . A 0 SER H . 19809 1 11 . 1 1 5 5 SER HA H 1 4.457 0.028 . 1 . . . A 0 SER HA . 19809 1 12 . 1 1 5 5 SER CA C 13 60.079 0.179 . 1 . . . A 0 SER CA . 19809 1 13 . 1 1 5 5 SER N N 15 115.918 0.106 . 1 . . . A 0 SER N . 19809 1 14 . 1 1 6 6 ILE H H 1 7.884 0.014 . 1 . . . A 211 ILE H . 19809 1 15 . 1 1 6 6 ILE HA H 1 4.123 0.028 . 1 . . . A 211 ILE HA . 19809 1 16 . 1 1 6 6 ILE CA C 13 63.567 0.179 . 1 . . . A 211 ILE CA . 19809 1 17 . 1 1 6 6 ILE N N 15 121.724 0.106 . 1 . . . A 211 ILE N . 19809 1 18 . 1 1 7 7 LYS H H 1 7.889 0.014 . 1 . . . A 212 LYS H . 19809 1 19 . 1 1 7 7 LYS HA H 1 4.108 0.028 . 1 . . . A 212 LYS HA . 19809 1 20 . 1 1 7 7 LYS CA C 13 58.402 0.179 . 1 . . . A 212 LYS CA . 19809 1 21 . 1 1 7 7 LYS N N 15 118.975 0.106 . 1 . . . A 212 LYS N . 19809 1 22 . 1 1 8 8 GLU H H 1 7.706 0.014 . 1 . . . A 213 GLU H . 19809 1 23 . 1 1 8 8 GLU HA H 1 4.234 0.028 . 1 . . . A 213 GLU HA . 19809 1 24 . 1 1 8 8 GLU CA C 13 56.825 0.179 . 1 . . . A 213 GLU CA . 19809 1 25 . 1 1 8 8 GLU N N 15 117.397 0.106 . 1 . . . A 213 GLU N . 19809 1 26 . 1 1 9 9 LEU H H 1 7.762 0.014 . 1 . . . A 214 LEU H . 19809 1 27 . 1 1 9 9 LEU HA H 1 4.242 0.028 . 1 . . . A 214 LEU HA . 19809 1 28 . 1 1 9 9 LEU CA C 13 56.082 0.179 . 1 . . . A 214 LEU CA . 19809 1 29 . 1 1 9 9 LEU N N 15 121.336 0.106 . 1 . . . A 214 LEU N . 19809 1 30 . 1 1 10 10 LYS H H 1 8.028 0.014 . 1 . . . A 215 LYS H . 19809 1 31 . 1 1 10 10 LYS CA C 13 57.321 0.179 . 1 . . . A 215 LYS CA . 19809 1 32 . 1 1 10 10 LYS N N 15 119.288 0.106 . 1 . . . A 215 LYS N . 19809 1 33 . 1 1 11 11 MET H H 1 7.704 0.014 . 1 . . . A 216 MET H . 19809 1 34 . 1 1 11 11 MET CA C 13 55.769 0.179 . 1 . . . A 216 MET CA . 19809 1 35 . 1 1 11 11 MET N N 15 118.857 0.106 . 1 . . . A 216 MET N . 19809 1 36 . 1 1 12 12 SER H H 1 7.976 0.014 . 1 . . . A 217 SER H . 19809 1 37 . 1 1 12 12 SER HA H 1 4.712 0.028 . 1 . . . A 217 SER HA . 19809 1 38 . 1 1 12 12 SER CA C 13 57.381 0.179 . 1 . . . A 217 SER CA . 19809 1 39 . 1 1 12 12 SER N N 15 114.896 0.106 . 1 . . . A 217 SER N . 19809 1 40 . 1 1 13 13 LYS H H 1 8.340 0.014 . 1 . . . A 218 LYS H . 19809 1 41 . 1 1 13 13 LYS CA C 13 59.747 0.179 . 1 . . . A 218 LYS CA . 19809 1 42 . 1 1 13 13 LYS N N 15 122.161 0.106 . 1 . . . A 218 LYS N . 19809 1 43 . 1 1 14 14 ASP H H 1 8.270 0.014 . 1 . . . A 219 ASP H . 19809 1 44 . 1 1 14 14 ASP CA C 13 56.885 0.179 . 1 . . . A 219 ASP CA . 19809 1 45 . 1 1 14 14 ASP N N 15 117.236 0.106 . 1 . . . A 219 ASP N . 19809 1 46 . 1 1 15 15 GLU H H 1 7.793 0.014 . 1 . . . A 220 GLU H . 19809 1 47 . 1 1 15 15 GLU HA H 1 4.221 0.028 . 1 . . . A 220 GLU HA . 19809 1 48 . 1 1 15 15 GLU CA C 13 58.214 0.179 . 1 . . . A 220 GLU CA . 19809 1 49 . 1 1 15 15 GLU N N 15 120.135 0.106 . 1 . . . A 220 GLU N . 19809 1 50 . 1 1 16 16 ILE H H 1 7.914 0.014 . 1 . . . A 221 ILE H . 19809 1 51 . 1 1 16 16 ILE HA H 1 3.818 0.028 . 1 . . . A 221 ILE HA . 19809 1 52 . 1 1 16 16 ILE CA C 13 64.473 0.179 . 1 . . . A 221 ILE CA . 19809 1 53 . 1 1 16 16 ILE N N 15 120.312 0.106 . 1 . . . A 221 ILE N . 19809 1 54 . 1 1 17 17 LYS H H 1 8.023 0.014 . 1 . . . A 222 LYS H . 19809 1 55 . 1 1 17 17 LYS HA H 1 4.154 0.028 . 1 . . . A 222 LYS HA . 19809 1 56 . 1 1 17 17 LYS CA C 13 59.674 0.179 . 1 . . . A 222 LYS CA . 19809 1 57 . 1 1 17 17 LYS N N 15 119.364 0.106 . 1 . . . A 222 LYS N . 19809 1 58 . 1 1 18 18 ARG H H 1 7.745 0.014 . 1 . . . A 223 ARG H . 19809 1 59 . 1 1 18 18 ARG HA H 1 4.411 0.028 . 1 . . . A 223 ARG HA . 19809 1 60 . 1 1 18 18 ARG CA C 13 58.795 0.179 . 1 . . . A 223 ARG CA . 19809 1 61 . 1 1 18 18 ARG N N 15 118.474 0.106 . 1 . . . A 223 ARG N . 19809 1 62 . 1 1 19 19 GLU H H 1 8.204 0.014 . 1 . . . A 224 GLU H . 19809 1 63 . 1 1 19 19 GLU CA C 13 58.213 0.179 . 1 . . . A 224 GLU CA . 19809 1 64 . 1 1 19 19 GLU N N 15 118.550 0.106 . 1 . . . A 224 GLU N . 19809 1 65 . 1 1 20 20 TYR H H 1 8.333 0.014 . 1 . . . A 225 TYR H . 19809 1 66 . 1 1 20 20 TYR HA H 1 4.252 0.028 . 1 . . . A 225 TYR HA . 19809 1 67 . 1 1 20 20 TYR CA C 13 61.040 0.179 . 1 . . . A 225 TYR CA . 19809 1 68 . 1 1 20 20 TYR N N 15 119.626 0.106 . 1 . . . A 225 TYR N . 19809 1 69 . 1 1 21 21 LYS H H 1 7.976 0.014 . 1 . . . A 226 LYS H . 19809 1 70 . 1 1 21 21 LYS HA H 1 3.958 0.028 . 1 . . . A 226 LYS HA . 19809 1 71 . 1 1 21 21 LYS CA C 13 57.890 0.179 . 1 . . . A 226 LYS CA . 19809 1 72 . 1 1 21 21 LYS N N 15 118.110 0.106 . 1 . . . A 226 LYS N . 19809 1 73 . 1 1 22 22 GLU H H 1 7.866 0.014 . 1 . . . A 227 GLU H . 19809 1 74 . 1 1 22 22 GLU HA H 1 4.188 0.028 . 1 . . . A 227 GLU HA . 19809 1 75 . 1 1 22 22 GLU CA C 13 57.241 0.179 . 1 . . . A 227 GLU CA . 19809 1 76 . 1 1 22 22 GLU N N 15 117.719 0.106 . 1 . . . A 227 GLU N . 19809 1 77 . 1 1 23 23 MET H H 1 7.683 0.014 . 1 . . . A 228 MET H . 19809 1 78 . 1 1 23 23 MET CA C 13 56.556 0.179 . 1 . . . A 228 MET CA . 19809 1 79 . 1 1 23 23 MET N N 15 119.119 0.106 . 1 . . . A 228 MET N . 19809 1 80 . 1 1 24 24 GLU H H 1 8.139 0.014 . 1 . . . A 229 GLU H . 19809 1 81 . 1 1 24 24 GLU HA H 1 4.138 0.028 . 1 . . . A 229 GLU HA . 19809 1 82 . 1 1 24 24 GLU CA C 13 57.153 0.179 . 1 . . . A 229 GLU CA . 19809 1 83 . 1 1 24 24 GLU N N 15 120.999 0.106 . 1 . . . A 229 GLU N . 19809 1 84 . 1 1 25 25 GLY H H 1 8.123 0.014 . 1 . . . A 230 GLY H . 19809 1 85 . 1 1 25 25 GLY HA2 H 1 3.964 0.028 . 2 . . . A 230 GLY HA2 . 19809 1 86 . 1 1 25 25 GLY HA3 H 1 3.964 0.028 . 2 . . . A 230 GLY HA3 . 19809 1 87 . 1 1 25 25 GLY CA C 13 45.003 0.179 . 1 . . . A 230 GLY CA . 19809 1 88 . 1 1 25 25 GLY N N 15 108.965 0.106 . 1 . . . A 230 GLY N . 19809 1 89 . 1 1 26 26 SER H H 1 7.931 0.014 . 1 . . . A 231 SER H . 19809 1 90 . 1 1 26 26 SER HA H 1 4.771 0.028 . 1 . . . A 231 SER HA . 19809 1 91 . 1 1 26 26 SER CA C 13 56.111 0.179 . 1 . . . A 231 SER CA . 19809 1 92 . 1 1 26 26 SER N N 15 115.944 0.106 . 1 . . . A 231 SER N . 19809 1 93 . 1 1 28 28 GLU H H 1 8.385 0.014 . 1 . . . A 233 GLU H . 19809 1 94 . 1 1 28 28 GLU HA H 1 4.266 0.028 . 1 . . . A 233 GLU HA . 19809 1 95 . 1 1 28 28 GLU CA C 13 57.838 0.179 . 1 . . . A 233 GLU CA . 19809 1 96 . 1 1 28 28 GLU N N 15 119.071 0.106 . 1 . . . A 233 GLU N . 19809 1 97 . 1 1 29 29 ILE H H 1 7.773 0.014 . 1 . . . A 234 ILE H . 19809 1 98 . 1 1 29 29 ILE CA C 13 63.303 0.179 . 1 . . . A 234 ILE CA . 19809 1 99 . 1 1 29 29 ILE N N 15 120.601 0.106 . 1 . . . A 234 ILE N . 19809 1 100 . 1 1 30 30 LYS H H 1 8.020 0.014 . 1 . . . A 235 LYS H . 19809 1 101 . 1 1 30 30 LYS HA H 1 4.209 0.028 . 1 . . . A 235 LYS HA . 19809 1 102 . 1 1 30 30 LYS CA C 13 59.121 0.179 . 1 . . . A 235 LYS CA . 19809 1 103 . 1 1 30 30 LYS N N 15 120.451 0.106 . 1 . . . A 235 LYS N . 19809 1 104 . 1 1 31 31 SER H H 1 7.962 0.014 . 1 . . . A 236 SER H . 19809 1 105 . 1 1 31 31 SER HA H 1 4.293 0.028 . 1 . . . A 236 SER HA . 19809 1 106 . 1 1 31 31 SER CA C 13 60.452 0.179 . 1 . . . A 236 SER CA . 19809 1 107 . 1 1 31 31 SER N N 15 113.609 0.106 . 1 . . . A 236 SER N . 19809 1 108 . 1 1 32 32 LYS H H 1 7.919 0.014 . 1 . . . A 237 LYS H . 19809 1 109 . 1 1 32 32 LYS CA C 13 57.883 0.179 . 1 . . . A 237 LYS CA . 19809 1 110 . 1 1 32 32 LYS N N 15 122.074 0.106 . 1 . . . A 237 LYS N . 19809 1 111 . 1 1 33 33 ARG H H 1 8.138 0.014 . 1 . . . A 238 ARG H . 19809 1 112 . 1 1 33 33 ARG HA H 1 4.058 0.028 . 1 . . . A 238 ARG HA . 19809 1 113 . 1 1 33 33 ARG CA C 13 58.860 0.179 . 1 . . . A 238 ARG CA . 19809 1 114 . 1 1 33 33 ARG N N 15 118.978 0.106 . 1 . . . A 238 ARG N . 19809 1 115 . 1 1 34 34 ARG H H 1 7.919 0.014 . 1 . . . A 239 ARG H . 19809 1 116 . 1 1 34 34 ARG HA H 1 4.143 0.028 . 1 . . . A 239 ARG HA . 19809 1 117 . 1 1 34 34 ARG CA C 13 58.093 0.179 . 1 . . . A 239 ARG CA . 19809 1 118 . 1 1 34 34 ARG N N 15 118.881 0.106 . 1 . . . A 239 ARG N . 19809 1 119 . 1 1 35 35 GLN H H 1 8.014 0.014 . 1 . . . A 240 GLN H . 19809 1 120 . 1 1 35 35 GLN CA C 13 57.592 0.179 . 1 . . . A 240 GLN CA . 19809 1 121 . 1 1 35 35 GLN N N 15 119.222 0.106 . 1 . . . A 240 GLN N . 19809 1 122 . 1 1 36 36 PHE H H 1 8.280 0.014 . 1 . . . A 241 PHE H . 19809 1 123 . 1 1 36 36 PHE HA H 1 4.370 0.028 . 1 . . . A 241 PHE HA . 19809 1 124 . 1 1 36 36 PHE CA C 13 59.810 0.179 . 1 . . . A 241 PHE CA . 19809 1 125 . 1 1 36 36 PHE N N 15 120.243 0.106 . 1 . . . A 241 PHE N . 19809 1 126 . 1 1 37 37 HIS H H 1 8.457 0.014 . 1 . . . A 242 HIS H . 19809 1 127 . 1 1 37 37 HIS CA C 13 57.801 0.179 . 1 . . . A 242 HIS CA . 19809 1 128 . 1 1 37 37 HIS N N 15 117.219 0.106 . 1 . . . A 242 HIS N . 19809 1 129 . 1 1 38 38 GLN H H 1 8.077 0.014 . 1 . . . A 243 GLN H . 19809 1 130 . 1 1 38 38 GLN CA C 13 57.882 0.179 . 1 . . . A 243 GLN CA . 19809 1 131 . 1 1 38 38 GLN N N 15 118.125 0.106 . 1 . . . A 243 GLN N . 19809 1 132 . 1 1 39 39 GLU H H 1 8.195 0.014 . 1 . . . A 244 GLU H . 19809 1 133 . 1 1 39 39 GLU HA H 1 4.080 0.028 . 1 . . . A 244 GLU HA . 19809 1 134 . 1 1 39 39 GLU CA C 13 57.989 0.179 . 1 . . . A 244 GLU CA . 19809 1 135 . 1 1 39 39 GLU N N 15 119.972 0.106 . 1 . . . A 244 GLU N . 19809 1 136 . 1 1 40 40 ILE H H 1 8.004 0.014 . 1 . . . A 245 ILE H . 19809 1 137 . 1 1 40 40 ILE CA C 13 63.401 0.179 . 1 . . . A 245 ILE CA . 19809 1 138 . 1 1 40 40 ILE N N 15 119.490 0.106 . 1 . . . A 245 ILE N . 19809 1 139 . 1 1 41 41 GLN H H 1 8.045 0.014 . 1 . . . A 246 GLN H . 19809 1 140 . 1 1 41 41 GLN HA H 1 4.277 0.028 . 1 . . . A 246 GLN HA . 19809 1 141 . 1 1 41 41 GLN CA C 13 57.798 0.179 . 1 . . . A 246 GLN CA . 19809 1 142 . 1 1 41 41 GLN N N 15 120.075 0.106 . 1 . . . A 246 GLN N . 19809 1 143 . 1 1 42 42 SER H H 1 7.922 0.014 . 1 . . . A 247 SER H . 19809 1 144 . 1 1 42 42 SER HA H 1 4.375 0.028 . 1 . . . A 247 SER HA . 19809 1 145 . 1 1 42 42 SER CA C 13 59.540 0.179 . 1 . . . A 247 SER CA . 19809 1 146 . 1 1 42 42 SER N N 15 114.107 0.106 . 1 . . . A 247 SER N . 19809 1 147 . 1 1 43 43 ARG H H 1 7.757 0.014 . 1 . . . A 248 ARG H . 19809 1 148 . 1 1 43 43 ARG CA C 13 56.071 0.179 . 1 . . . A 248 ARG CA . 19809 1 149 . 1 1 43 43 ARG N N 15 120.466 0.106 . 1 . . . A 248 ARG N . 19809 1 150 . 1 1 44 44 ASN H H 1 8.178 0.014 . 1 . . . A 249 ASN H . 19809 1 151 . 1 1 44 44 ASN HA H 1 4.748 0.028 . 1 . . . A 249 ASN HA . 19809 1 152 . 1 1 44 44 ASN CA C 13 53.204 0.179 . 1 . . . A 249 ASN CA . 19809 1 153 . 1 1 44 44 ASN N N 15 117.681 0.106 . 1 . . . A 249 ASN N . 19809 1 154 . 1 1 45 45 MET H H 1 8.388 0.014 . 1 . . . A 250 MET H . 19809 1 155 . 1 1 45 45 MET HA H 1 4.262 0.028 . 1 . . . A 250 MET HA . 19809 1 156 . 1 1 45 45 MET CA C 13 58.246 0.179 . 1 . . . A 250 MET CA . 19809 1 157 . 1 1 45 45 MET N N 15 119.723 0.106 . 1 . . . A 250 MET N . 19809 1 158 . 1 1 46 46 ARG H H 1 8.207 0.014 . 1 . . . A 251 ARG H . 19809 1 159 . 1 1 46 46 ARG HA H 1 4.022 0.028 . 1 . . . A 251 ARG HA . 19809 1 160 . 1 1 46 46 ARG CA C 13 58.358 0.179 . 1 . . . A 251 ARG CA . 19809 1 161 . 1 1 46 46 ARG N N 15 117.005 0.106 . 1 . . . A 251 ARG N . 19809 1 162 . 1 1 47 47 GLU H H 1 7.701 0.014 . 1 . . . A 252 GLU H . 19809 1 163 . 1 1 47 47 GLU CA C 13 57.568 0.179 . 1 . . . A 252 GLU CA . 19809 1 164 . 1 1 47 47 GLU N N 15 117.352 0.106 . 1 . . . A 252 GLU N . 19809 1 165 . 1 1 48 48 ASN H H 1 7.913 0.014 . 1 . . . A 253 ASN H . 19809 1 166 . 1 1 48 48 ASN HA H 1 4.700 0.028 . 1 . . . A 253 ASN HA . 19809 1 167 . 1 1 48 48 ASN CA C 13 54.255 0.179 . 1 . . . A 253 ASN CA . 19809 1 168 . 1 1 48 48 ASN N N 15 116.356 0.106 . 1 . . . A 253 ASN N . 19809 1 169 . 1 1 49 49 VAL H H 1 7.710 0.014 . 1 . . . A 254 VAL H . 19809 1 170 . 1 1 49 49 VAL CA C 13 63.314 0.179 . 1 . . . A 254 VAL CA . 19809 1 171 . 1 1 49 49 VAL N N 15 118.438 0.106 . 1 . . . A 254 VAL N . 19809 1 172 . 1 1 50 50 LYS H H 1 7.894 0.014 . 1 . . . A 255 LYS H . 19809 1 173 . 1 1 50 50 LYS CA C 13 56.720 0.179 . 1 . . . A 255 LYS CA . 19809 1 174 . 1 1 50 50 LYS N N 15 122.175 0.106 . 1 . . . A 255 LYS N . 19809 1 175 . 1 1 51 51 ARG H H 1 7.944 0.014 . 1 . . . A 256 ARG H . 19809 1 176 . 1 1 51 51 ARG HA H 1 4.318 0.028 . 1 . . . A 256 ARG HA . 19809 1 177 . 1 1 51 51 ARG CA C 13 56.654 0.179 . 1 . . . A 256 ARG CA . 19809 1 178 . 1 1 51 51 ARG N N 15 119.935 0.106 . 1 . . . A 256 ARG N . 19809 1 179 . 1 1 52 52 SER H H 1 8.060 0.014 . 1 . . . A 257 SER H . 19809 1 180 . 1 1 52 52 SER HA H 1 4.432 0.028 . 1 . . . A 257 SER HA . 19809 1 181 . 1 1 52 52 SER CA C 13 58.820 0.179 . 1 . . . A 257 SER CA . 19809 1 182 . 1 1 52 52 SER N N 15 114.974 0.106 . 1 . . . A 257 SER N . 19809 1 183 . 1 1 53 53 SER H H 1 8.095 0.014 . 1 . . . A 258 SER H . 19809 1 184 . 1 1 53 53 SER HA H 1 4.475 0.028 . 1 . . . A 258 SER HA . 19809 1 185 . 1 1 53 53 SER CA C 13 58.688 0.179 . 1 . . . A 258 SER CA . 19809 1 186 . 1 1 53 53 SER N N 15 116.707 0.106 . 1 . . . A 258 SER N . 19809 1 187 . 1 1 54 54 VAL H H 1 7.843 0.014 . 1 . . . A 259 VAL H . 19809 1 188 . 1 1 54 54 VAL HA H 1 4.098 0.028 . 1 . . . A 259 VAL HA . 19809 1 189 . 1 1 54 54 VAL CA C 13 62.802 0.179 . 1 . . . A 259 VAL CA . 19809 1 190 . 1 1 54 54 VAL N N 15 120.429 0.106 . 1 . . . A 259 VAL N . 19809 1 191 . 1 1 55 55 VAL H H 1 7.891 0.014 . 1 . . . A 260 VAL H . 19809 1 192 . 1 1 55 55 VAL CA C 13 62.470 0.179 . 1 . . . A 260 VAL CA . 19809 1 193 . 1 1 55 55 VAL N N 15 122.090 0.106 . 1 . . . A 260 VAL N . 19809 1 194 . 1 1 56 56 VAL H H 1 7.990 0.014 . 1 . . . A 261 VAL H . 19809 1 195 . 1 1 56 56 VAL HA H 1 4.116 0.028 . 1 . . . A 261 VAL HA . 19809 1 196 . 1 1 56 56 VAL CA C 13 62.061 0.179 . 1 . . . A 261 VAL CA . 19809 1 197 . 1 1 56 56 VAL N N 15 123.189 0.106 . 1 . . . A 261 VAL N . 19809 1 198 . 1 1 57 57 ALA H H 1 8.161 0.014 . 1 . . . A 262 ALA H . 19809 1 199 . 1 1 57 57 ALA HA H 1 4.380 0.028 . 1 . . . A 262 ALA HA . 19809 1 200 . 1 1 57 57 ALA CA C 13 52.178 0.179 . 1 . . . A 262 ALA CA . 19809 1 201 . 1 1 57 57 ALA N N 15 128.015 0.106 . 1 . . . A 262 ALA N . 19809 1 202 . 1 1 58 58 ASN H H 1 7.880 0.014 . 1 . . . A 263 ASN H . 19809 1 203 . 1 1 58 58 ASN HA H 1 4.463 0.028 . 1 . . . A 263 ASN HA . 19809 1 204 . 1 1 58 58 ASN CA C 13 54.598 0.179 . 1 . . . A 263 ASN CA . 19809 1 205 . 1 1 58 58 ASN N N 15 124.032 0.106 . 1 . . . A 263 ASN N . 19809 1 stop_ save_