data_15111 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 15111 _Entry.Title ; Solution Structure of the UBA Domain from Cbl-b ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2007-01-24 _Entry.Accession_date 2007-01-24 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version . _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 Chen-Jie Zhou . . . 15111 2 Zi-Ren Zhou . . . 15111 3 Dong-Hai Lin . . . 15111 4 Hong-Yu Hu . . . 15111 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 . 'not applicable' 'not applicable' . 15111 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID Cbl-b . 15111 NMR . 15111 'UBA domain' . 15111 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 15111 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 113 15111 '15N chemical shifts' 42 15111 '1H chemical shifts' 258 15111 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 3 . . 2010-05-25 2007-01-24 update BMRB 'update entity name' 15111 2 . . 2008-10-08 2007-01-24 update BMRB 'Complete Entry Citation' 15111 1 . . 2008-07-08 2007-01-24 original author 'Original Release' 15111 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2JNH 'BMRB Entry Tracking System' 15111 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 15111 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 18596201 _Citation.Full_citation . _Citation.Title 'Differential Ubiquitin Binding of the UBA Domains from Human c-Cbl and Cbl-b: NMR Structural and Biochemical Insights' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Protein Sci.' _Citation.Journal_name_full . _Citation.Journal_volume 17 _Citation.Journal_issue 10 _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 1805 _Citation.Page_last 1814 _Citation.Year 2008 _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 Zi-Ren Zhou . . . 15111 1 2 Hong-Chang Gao . . . 15111 1 3 Chen-Jie Zhou . . . 15111 1 4 Yong-Gang Chang . . . 15111 1 5 Jing Hong . . . 15111 1 6 Ai-Xin Song . . . 15111 1 7 Dong-Hai Lin . . . 15111 1 8 Hong-Yu Hu . . . 15111 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 15111 _Assembly.ID 1 _Assembly.Name Cbl-b _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 'UBA domain of Cbl-b' 1 $entity A . yes native no no . . . 15111 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 15111 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'UBA domain of Cbl-b' _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 ; EAALENVDAKIAKLMGEGYA FEEVKRALEIAQNNVEVARS ILREFA ; _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 46 _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 5113.846 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-26 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 2DO6 . "Solution Structure Of Rsgi Ruh-065, A Uba Domain From Human Cdna" . . . . . 89.13 53 97.56 100.00 1.54e-18 . . . . 15111 1 2 no PDB 2JNH . "Solution Structure Of The Uba Domain From Cbl-B" . . . . . 100.00 46 100.00 100.00 3.07e-21 . . . . 15111 1 3 no PDB 2OOA . "Crystal Structure Of The Uba Domain From Cbl-B Ubiquitin Ligase" . . . . . 100.00 52 97.83 97.83 3.04e-20 . . . . 15111 1 4 no PDB 2OOB . "Crystal Structure Of The Uba Domain From Cbl-B Ubiquitin Ligase In Complex With Ubiquitin" . . . . . 100.00 52 100.00 100.00 2.94e-21 . . . . 15111 1 5 no DBJ BAC05498 . "Cbl-b [Rattus norvegicus]" . . . . . 100.00 938 97.83 100.00 7.39e-20 . . . . 15111 1 6 no DBJ BAE36418 . "unnamed protein product [Mus musculus]" . . . . . 100.00 830 100.00 100.00 2.42e-20 . . . . 15111 1 7 no DBJ BAF85481 . "unnamed protein product [Homo sapiens]" . . . . . 100.00 982 100.00 100.00 2.79e-20 . . . . 15111 1 8 no DBJ BAG52839 . "unnamed protein product [Homo sapiens]" . . . . . 100.00 405 100.00 100.00 3.90e-21 . . . . 15111 1 9 no DBJ BAG53874 . "unnamed protein product [Homo sapiens]" . . . . . 100.00 197 100.00 100.00 6.15e-22 . . . . 15111 1 10 no EMBL CAH18449 . "hypothetical protein [Homo sapiens]" . . . . . 100.00 321 100.00 100.00 2.33e-21 . . . . 15111 1 11 no EMBL CAH56175 . "hypothetical protein [Homo sapiens]" . . . . . 100.00 126 100.00 100.00 4.24e-22 . . . . 15111 1 12 no GB AAB09291 . "cbl-b [Homo sapiens]" . . . . . 100.00 982 100.00 100.00 2.79e-20 . . . . 15111 1 13 no GB AAF13271 . "CBL-B [Rattus norvegicus]" . . . . . 100.00 201 97.83 100.00 1.97e-21 . . . . 15111 1 14 no GB AAH32851 . "Cas-Br-M (murine) ecotropic retroviral transforming sequence b [Homo sapiens]" . . . . . 100.00 982 100.00 100.00 2.79e-20 . . . . 15111 1 15 no GB AAI50935 . "Casitas B-lineage lymphoma b [Mus musculus]" . . . . . 100.00 938 100.00 100.00 2.70e-20 . . . . 15111 1 16 no GB AAI50939 . "Casitas B-lineage lymphoma b [Mus musculus]" . . . . . 100.00 938 100.00 100.00 2.70e-20 . . . . 15111 1 17 no REF NP_001028410 . "E3 ubiquitin-protein ligase CBL-B [Mus musculus]" . . . . . 100.00 938 100.00 100.00 2.70e-20 . . . . 15111 1 18 no REF NP_001192852 . "E3 ubiquitin-protein ligase CBL-B [Bos taurus]" . . . . . 100.00 983 100.00 100.00 2.80e-20 . . . . 15111 1 19 no REF NP_598285 . "E3 ubiquitin-protein ligase CBL-B [Rattus norvegicus]" . . . . . 100.00 938 97.83 100.00 7.39e-20 . . . . 15111 1 20 no REF NP_733762 . "E3 ubiquitin-protein ligase CBL-B [Homo sapiens]" . . . . . 100.00 982 100.00 100.00 2.79e-20 . . . . 15111 1 21 no REF XP_001503404 . "PREDICTED: E3 ubiquitin-protein ligase CBL-B isoformX1 [Equus caballus]" . . . . . 100.00 983 100.00 100.00 2.80e-20 . . . . 15111 1 22 no SP Q13191 . "RecName: Full=E3 ubiquitin-protein ligase CBL-B; AltName: Full=Casitas B-lineage lymphoma proto-oncogene b; AltName: Full=RING " . . . . . 100.00 982 100.00 100.00 2.79e-20 . . . . 15111 1 23 no SP Q3TTA7 . "RecName: Full=E3 ubiquitin-protein ligase CBL-B; AltName: Full=Casitas B-lineage lymphoma proto-oncogene b; AltName: Full=SH3-b" . . . . . 100.00 982 100.00 100.00 2.79e-20 . . . . 15111 1 24 no SP Q8K4S7 . "RecName: Full=E3 ubiquitin-protein ligase CBL-B; AltName: Full=Casitas B-lineage lymphoma proto-oncogene b; AltName: Full=SH3-b" . . . . . 100.00 938 97.83 100.00 7.39e-20 . . . . 15111 1 25 no TPG DAA33541 . "TPA: Cas-Br-M (murine) ecotropic retroviral transforming sequence b [Bos taurus]" . . . . . 100.00 983 100.00 100.00 2.80e-20 . . . . 15111 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 . GLU . 15111 1 2 . ALA . 15111 1 3 . ALA . 15111 1 4 . LEU . 15111 1 5 . GLU . 15111 1 6 . ASN . 15111 1 7 . VAL . 15111 1 8 . ASP . 15111 1 9 . ALA . 15111 1 10 . LYS . 15111 1 11 . ILE . 15111 1 12 . ALA . 15111 1 13 . LYS . 15111 1 14 . LEU . 15111 1 15 . MET . 15111 1 16 . GLY . 15111 1 17 . GLU . 15111 1 18 . GLY . 15111 1 19 . TYR . 15111 1 20 . ALA . 15111 1 21 . PHE . 15111 1 22 . GLU . 15111 1 23 . GLU . 15111 1 24 . VAL . 15111 1 25 . LYS . 15111 1 26 . ARG . 15111 1 27 . ALA . 15111 1 28 . LEU . 15111 1 29 . GLU . 15111 1 30 . ILE . 15111 1 31 . ALA . 15111 1 32 . GLN . 15111 1 33 . ASN . 15111 1 34 . ASN . 15111 1 35 . VAL . 15111 1 36 . GLU . 15111 1 37 . VAL . 15111 1 38 . ALA . 15111 1 39 . ARG . 15111 1 40 . SER . 15111 1 41 . ILE . 15111 1 42 . LEU . 15111 1 43 . ARG . 15111 1 44 . GLU . 15111 1 45 . PHE . 15111 1 46 . ALA . 15111 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 . GLU 1 1 15111 1 . ALA 2 2 15111 1 . ALA 3 3 15111 1 . LEU 4 4 15111 1 . GLU 5 5 15111 1 . ASN 6 6 15111 1 . VAL 7 7 15111 1 . ASP 8 8 15111 1 . ALA 9 9 15111 1 . LYS 10 10 15111 1 . ILE 11 11 15111 1 . ALA 12 12 15111 1 . LYS 13 13 15111 1 . LEU 14 14 15111 1 . MET 15 15 15111 1 . GLY 16 16 15111 1 . GLU 17 17 15111 1 . GLY 18 18 15111 1 . TYR 19 19 15111 1 . ALA 20 20 15111 1 . PHE 21 21 15111 1 . GLU 22 22 15111 1 . GLU 23 23 15111 1 . VAL 24 24 15111 1 . LYS 25 25 15111 1 . ARG 26 26 15111 1 . ALA 27 27 15111 1 . LEU 28 28 15111 1 . GLU 29 29 15111 1 . ILE 30 30 15111 1 . ALA 31 31 15111 1 . GLN 32 32 15111 1 . ASN 33 33 15111 1 . ASN 34 34 15111 1 . VAL 35 35 15111 1 . GLU 36 36 15111 1 . VAL 37 37 15111 1 . ALA 38 38 15111 1 . ARG 39 39 15111 1 . SER 40 40 15111 1 . ILE 41 41 15111 1 . LEU 42 42 15111 1 . ARG 43 43 15111 1 . GLU 44 44 15111 1 . PHE 45 45 15111 1 . ALA 46 46 15111 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 15111 _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 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 15111 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 15111 _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' . . . . . BL21(DE3) . . . . . . . . . . . . . . . pET-32M . . . . . . 15111 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 15111 _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 entity '[U-13C; U-15N]' . . 1 $entity . . 1 . . mM . . . . 15111 1 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 15111 1 3 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 15111 1 4 DTT 'natural abundance' . . . . . . 1 . . mM . . . . 15111 1 5 'sodium azide' 'natural abundance' . . . . . . 0.01 . . % . . . . 15111 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 15111 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.5 . pH 15111 1 pressure 1 . atm 15111 1 temperature 298 . K 15111 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRDraw _Software.Sf_category software _Software.Sf_framecode NMRDraw _Software.Entry_ID 15111 _Software.ID 1 _Software.Name NMRDraw _Software.Version 2.3 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 15111 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 15111 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 15111 _Software.ID 2 _Software.Name SPARKY _Software.Version 3.110 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 15111 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 15111 2 'peak picking' 15111 2 stop_ save_ save_ARIA _Software.Sf_category software _Software.Sf_framecode ARIA _Software.Entry_ID 15111 _Software.ID 3 _Software.Name ARIA _Software.Version 2.0 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Linge, O'Donoghue and Nilges' . . 15111 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 15111 3 refinement 15111 3 'structure solution' 15111 3 stop_ save_ save_ProcheckNMR _Software.Sf_category software _Software.Sf_framecode ProcheckNMR _Software.Entry_ID 15111 _Software.ID 4 _Software.Name ProcheckNMR _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Laskowski and MacArthur' . . 15111 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 15111 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 15111 _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 15111 _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 . . . 15111 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 15111 _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 . . . . . . . . . . . . . . . . 15111 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15111 1 3 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15111 1 4 '3D C(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15111 1 5 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15111 1 6 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15111 1 7 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15111 1 8 '3D HNHA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15111 1 9 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15111 1 10 '3D 1H-13C NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15111 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 15111 _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 . . . . . . . . . 15111 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 15111 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.101329118 . . . . . . . . . 15111 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 15111 _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 $chem_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' . . . 15111 1 3 '3D CBCA(CO)NH' . . . 15111 1 4 '3D C(CO)NH' . . . 15111 1 6 '3D HNCACB' . . . 15111 1 7 '3D HCCH-TOCSY' . . . 15111 1 8 '3D HNHA' . . . 15111 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 ALA H H 1 8.183 0.003 . . . . . . 3 ALA HN . 15111 1 2 . 1 1 3 3 ALA HA H 1 4.292 0.000 . . . . . . 3 ALA HA . 15111 1 3 . 1 1 3 3 ALA HB1 H 1 1.412 0.000 . . . . . . 3 ALA HB . 15111 1 4 . 1 1 3 3 ALA HB2 H 1 1.412 0.000 . . . . . . 3 ALA HB . 15111 1 5 . 1 1 3 3 ALA HB3 H 1 1.412 0.000 . . . . . . 3 ALA HB . 15111 1 6 . 1 1 3 3 ALA N N 15 123.037 0.025 . . . . . . 3 ALA N . 15111 1 7 . 1 1 4 4 LEU H H 1 8.106 0.008 . . . . . . 4 LEU HN . 15111 1 8 . 1 1 4 4 LEU HA H 1 4.323 0.029 . . . . . . 4 LEU HA . 15111 1 9 . 1 1 4 4 LEU HB2 H 1 1.663 0.013 . . . . . . 4 LEU HB2 . 15111 1 10 . 1 1 4 4 LEU HB3 H 1 1.579 0.019 . . . . . . 4 LEU HB3 . 15111 1 11 . 1 1 4 4 LEU HG H 1 1.610 0.000 . . . . . . 4 LEU HG . 15111 1 12 . 1 1 4 4 LEU HD11 H 1 0.926 0.011 . . . . . . 4 LEU HD1 . 15111 1 13 . 1 1 4 4 LEU HD12 H 1 0.926 0.011 . . . . . . 4 LEU HD1 . 15111 1 14 . 1 1 4 4 LEU HD13 H 1 0.926 0.011 . . . . . . 4 LEU HD1 . 15111 1 15 . 1 1 4 4 LEU HD21 H 1 0.870 0.003 . . . . . . 4 LEU HD2 . 15111 1 16 . 1 1 4 4 LEU HD22 H 1 0.870 0.003 . . . . . . 4 LEU HD2 . 15111 1 17 . 1 1 4 4 LEU HD23 H 1 0.870 0.003 . . . . . . 4 LEU HD2 . 15111 1 18 . 1 1 4 4 LEU CA C 13 55.330 0.006 . . . . . . 4 LEU CA . 15111 1 19 . 1 1 4 4 LEU CB C 13 42.333 0.025 . . . . . . 4 LEU CB . 15111 1 20 . 1 1 4 4 LEU CG C 13 27.181 0.042 . . . . . . 4 LEU CG . 15111 1 21 . 1 1 4 4 LEU CD2 C 13 23.568 0.024 . . . . . . 4 LEU CD2 . 15111 1 22 . 1 1 4 4 LEU N N 15 120.072 0.088 . . . . . . 4 LEU N . 15111 1 23 . 1 1 5 5 GLU H H 1 8.247 0.003 . . . . . . 5 GLU HN . 15111 1 24 . 1 1 5 5 GLU HA H 1 4.277 0.005 . . . . . . 5 GLU HA . 15111 1 25 . 1 1 5 5 GLU HB2 H 1 2.024 0.011 . . . . . . 5 GLU HB2 . 15111 1 26 . 1 1 5 5 GLU HB3 H 1 1.971 0.022 . . . . . . 5 GLU HB3 . 15111 1 27 . 1 1 5 5 GLU HG2 H 1 2.275 0.022 . . . . . . 5 GLU HG2 . 15111 1 28 . 1 1 5 5 GLU HG3 H 1 2.226 0.013 . . . . . . 5 GLU HG3 . 15111 1 29 . 1 1 5 5 GLU CA C 13 56.665 0.044 . . . . . . 5 GLU CA . 15111 1 30 . 1 1 5 5 GLU CB C 13 30.752 0.047 . . . . . . 5 GLU CB . 15111 1 31 . 1 1 5 5 GLU N N 15 121.188 0.091 . . . . . . 5 GLU N . 15111 1 32 . 1 1 6 6 ASN H H 1 8.328 0.007 . . . . . . 6 ASN HN . 15111 1 33 . 1 1 6 6 ASN HA H 1 4.748 0.022 . . . . . . 6 ASN HA . 15111 1 34 . 1 1 6 6 ASN HB2 H 1 2.954 0.006 . . . . . . 6 ASN HB2 . 15111 1 35 . 1 1 6 6 ASN CA C 13 53.083 0.027 . . . . . . 6 ASN CA . 15111 1 36 . 1 1 6 6 ASN CB C 13 39.032 0.038 . . . . . . 6 ASN CB . 15111 1 37 . 1 1 6 6 ASN N N 15 120.022 0.046 . . . . . . 6 ASN N . 15111 1 38 . 1 1 7 7 VAL H H 1 8.371 0.004 . . . . . . 7 VAL HN . 15111 1 39 . 1 1 7 7 VAL HA H 1 3.856 0.007 . . . . . . 7 VAL HA . 15111 1 40 . 1 1 7 7 VAL HB H 1 2.133 0.007 . . . . . . 7 VAL HB . 15111 1 41 . 1 1 7 7 VAL HG11 H 1 1.002 0.011 . . . . . . 7 VAL HG1 . 15111 1 42 . 1 1 7 7 VAL HG12 H 1 1.002 0.011 . . . . . . 7 VAL HG1 . 15111 1 43 . 1 1 7 7 VAL HG13 H 1 1.002 0.011 . . . . . . 7 VAL HG1 . 15111 1 44 . 1 1 7 7 VAL CA C 13 64.912 0.008 . . . . . . 7 VAL CA . 15111 1 45 . 1 1 7 7 VAL CB C 13 32.266 0.042 . . . . . . 7 VAL CB . 15111 1 46 . 1 1 7 7 VAL CG1 C 13 21.980 0.025 . . . . . . 7 VAL CG1 . 15111 1 47 . 1 1 7 7 VAL N N 15 121.068 0.021 . . . . . . 7 VAL N . 15111 1 48 . 1 1 8 8 ASP H H 1 8.275 0.008 . . . . . . 8 ASP HN . 15111 1 49 . 1 1 8 8 ASP HA H 1 4.373 0.003 . . . . . . 8 ASP HA . 15111 1 50 . 1 1 8 8 ASP HB2 H 1 2.695 0.010 . . . . . . 8 ASP HB2 . 15111 1 51 . 1 1 8 8 ASP CA C 13 57.307 0.019 . . . . . . 8 ASP CA . 15111 1 52 . 1 1 8 8 ASP CB C 13 40.598 0.018 . . . . . . 8 ASP CB . 15111 1 53 . 1 1 8 8 ASP N N 15 121.835 0.051 . . . . . . 8 ASP N . 15111 1 54 . 1 1 9 9 ALA H H 1 8.194 0.006 . . . . . . 9 ALA HN . 15111 1 55 . 1 1 9 9 ALA HA H 1 4.219 0.010 . . . . . . 9 ALA HA . 15111 1 56 . 1 1 9 9 ALA HB1 H 1 1.519 0.005 . . . . . . 9 ALA HB . 15111 1 57 . 1 1 9 9 ALA HB2 H 1 1.519 0.005 . . . . . . 9 ALA HB . 15111 1 58 . 1 1 9 9 ALA HB3 H 1 1.519 0.005 . . . . . . 9 ALA HB . 15111 1 59 . 1 1 9 9 ALA CA C 13 54.937 0.006 . . . . . . 9 ALA CA . 15111 1 60 . 1 1 9 9 ALA CB C 13 18.608 0.019 . . . . . . 9 ALA CB . 15111 1 61 . 1 1 9 9 ALA N N 15 123.537 0.060 . . . . . . 9 ALA N . 15111 1 62 . 1 1 10 10 LYS H H 1 7.842 0.013 . . . . . . 10 LYS HN . 15111 1 63 . 1 1 10 10 LYS HA H 1 3.922 0.015 . . . . . . 10 LYS HA . 15111 1 64 . 1 1 10 10 LYS HB2 H 1 2.040 0.013 . . . . . . 10 LYS HB2 . 15111 1 65 . 1 1 10 10 LYS HB3 H 1 1.595 0.007 . . . . . . 10 LYS HB3 . 15111 1 66 . 1 1 10 10 LYS HG2 H 1 1.247 0.008 . . . . . . 10 LYS HG2 . 15111 1 67 . 1 1 10 10 LYS HD2 H 1 1.708 0.008 . . . . . . 10 LYS HD2 . 15111 1 68 . 1 1 10 10 LYS HD3 H 1 1.599 0.018 . . . . . . 10 LYS HD3 . 15111 1 69 . 1 1 10 10 LYS HE2 H 1 3.055 0.011 . . . . . . 10 LYS HE2 . 15111 1 70 . 1 1 10 10 LYS HE3 H 1 3.037 0.006 . . . . . . 10 LYS HE3 . 15111 1 71 . 1 1 10 10 LYS CA C 13 60.294 0.010 . . . . . . 10 LYS CA . 15111 1 72 . 1 1 10 10 LYS CB C 13 33.452 0.026 . . . . . . 10 LYS CB . 15111 1 73 . 1 1 10 10 LYS CG C 13 26.724 0.014 . . . . . . 10 LYS CG . 15111 1 74 . 1 1 10 10 LYS CD C 13 29.938 0.042 . . . . . . 10 LYS CD . 15111 1 75 . 1 1 10 10 LYS CE C 13 42.459 0.045 . . . . . . 10 LYS CE . 15111 1 76 . 1 1 10 10 LYS N N 15 120.626 0.069 . . . . . . 10 LYS N . 15111 1 77 . 1 1 11 11 ILE H H 1 8.159 0.005 . . . . . . 11 ILE HN . 15111 1 78 . 1 1 11 11 ILE HA H 1 3.556 0.009 . . . . . . 11 ILE HA . 15111 1 79 . 1 1 11 11 ILE HB H 1 1.991 0.009 . . . . . . 11 ILE HB . 15111 1 80 . 1 1 11 11 ILE HG12 H 1 1.802 0.010 . . . . . . 11 ILE HG12 . 15111 1 81 . 1 1 11 11 ILE HG13 H 1 0.660 0.016 . . . . . . 11 ILE HG13 . 15111 1 82 . 1 1 11 11 ILE HG21 H 1 0.983 0.014 . . . . . . 11 ILE HG2 . 15111 1 83 . 1 1 11 11 ILE HG22 H 1 0.983 0.014 . . . . . . 11 ILE HG2 . 15111 1 84 . 1 1 11 11 ILE HG23 H 1 0.983 0.014 . . . . . . 11 ILE HG2 . 15111 1 85 . 1 1 11 11 ILE HD11 H 1 0.905 0.006 . . . . . . 11 ILE HD1 . 15111 1 86 . 1 1 11 11 ILE HD12 H 1 0.905 0.006 . . . . . . 11 ILE HD1 . 15111 1 87 . 1 1 11 11 ILE HD13 H 1 0.905 0.006 . . . . . . 11 ILE HD1 . 15111 1 88 . 1 1 11 11 ILE CA C 13 64.577 0.027 . . . . . . 11 ILE CA . 15111 1 89 . 1 1 11 11 ILE CB C 13 38.360 0.026 . . . . . . 11 ILE CB . 15111 1 90 . 1 1 11 11 ILE CG1 C 13 30.367 0.026 . . . . . . 11 ILE CG1 . 15111 1 91 . 1 1 11 11 ILE CG2 C 13 17.703 0.007 . . . . . . 11 ILE CG2 . 15111 1 92 . 1 1 11 11 ILE CD1 C 13 13.922 0.016 . . . . . . 11 ILE CD1 . 15111 1 93 . 1 1 11 11 ILE N N 15 119.295 0.034 . . . . . . 11 ILE N . 15111 1 94 . 1 1 12 12 ALA H H 1 8.048 0.008 . . . . . . 12 ALA HN . 15111 1 95 . 1 1 12 12 ALA HA H 1 4.130 0.011 . . . . . . 12 ALA HA . 15111 1 96 . 1 1 12 12 ALA HB1 H 1 1.500 0.005 . . . . . . 12 ALA HB . 15111 1 97 . 1 1 12 12 ALA HB2 H 1 1.500 0.005 . . . . . . 12 ALA HB . 15111 1 98 . 1 1 12 12 ALA HB3 H 1 1.500 0.005 . . . . . . 12 ALA HB . 15111 1 99 . 1 1 12 12 ALA CA C 13 55.326 0.011 . . . . . . 12 ALA CA . 15111 1 100 . 1 1 12 12 ALA CB C 13 18.098 0.013 . . . . . . 12 ALA CB . 15111 1 101 . 1 1 12 12 ALA N N 15 120.596 0.067 . . . . . . 12 ALA N . 15111 1 102 . 1 1 13 13 LYS H H 1 7.938 0.006 . . . . . . 13 LYS HN . 15111 1 103 . 1 1 13 13 LYS HA H 1 4.109 0.006 . . . . . . 13 LYS HA . 15111 1 104 . 1 1 13 13 LYS HB2 H 1 2.025 0.007 . . . . . . 13 LYS HB2 . 15111 1 105 . 1 1 13 13 LYS HG2 H 1 1.462 0.009 . . . . . . 13 LYS HG2 . 15111 1 106 . 1 1 13 13 LYS HD2 H 1 1.721 0.006 . . . . . . 13 LYS HD2 . 15111 1 107 . 1 1 13 13 LYS HE2 H 1 3.038 0.006 . . . . . . 13 LYS HE2 . 15111 1 108 . 1 1 13 13 LYS HE3 H 1 2.896 0.008 . . . . . . 13 LYS HE3 . 15111 1 109 . 1 1 13 13 LYS CA C 13 58.953 0.029 . . . . . . 13 LYS CA . 15111 1 110 . 1 1 13 13 LYS CB C 13 32.278 0.032 . . . . . . 13 LYS CB . 15111 1 111 . 1 1 13 13 LYS CG C 13 24.384 0.028 . . . . . . 13 LYS CG . 15111 1 112 . 1 1 13 13 LYS CD C 13 29.163 0.014 . . . . . . 13 LYS CD . 15111 1 113 . 1 1 13 13 LYS CE C 13 41.797 0.041 . . . . . . 13 LYS CE . 15111 1 114 . 1 1 13 13 LYS N N 15 119.381 0.046 . . . . . . 13 LYS N . 15111 1 115 . 1 1 14 14 LEU H H 1 7.564 0.006 . . . . . . 14 LEU HN . 15111 1 116 . 1 1 14 14 LEU HA H 1 4.241 0.009 . . . . . . 14 LEU HA . 15111 1 117 . 1 1 14 14 LEU HB2 H 1 1.981 0.009 . . . . . . 14 LEU HB2 . 15111 1 118 . 1 1 14 14 LEU HB3 H 1 1.245 0.011 . . . . . . 14 LEU HB3 . 15111 1 119 . 1 1 14 14 LEU HG H 1 1.735 0.023 . . . . . . 14 LEU HG . 15111 1 120 . 1 1 14 14 LEU HD11 H 1 0.803 0.008 . . . . . . 14 LEU HD1 . 15111 1 121 . 1 1 14 14 LEU HD12 H 1 0.803 0.008 . . . . . . 14 LEU HD1 . 15111 1 122 . 1 1 14 14 LEU HD13 H 1 0.803 0.008 . . . . . . 14 LEU HD1 . 15111 1 123 . 1 1 14 14 LEU HD21 H 1 0.813 0.003 . . . . . . 14 LEU HD2 . 15111 1 124 . 1 1 14 14 LEU HD22 H 1 0.813 0.003 . . . . . . 14 LEU HD2 . 15111 1 125 . 1 1 14 14 LEU HD23 H 1 0.813 0.003 . . . . . . 14 LEU HD2 . 15111 1 126 . 1 1 14 14 LEU CA C 13 57.838 0.014 . . . . . . 14 LEU CA . 15111 1 127 . 1 1 14 14 LEU CB C 13 42.731 0.023 . . . . . . 14 LEU CB . 15111 1 128 . 1 1 14 14 LEU CG C 13 27.901 0.020 . . . . . . 14 LEU CG . 15111 1 129 . 1 1 14 14 LEU CD1 C 13 26.363 0.021 . . . . . . 14 LEU CD1 . 15111 1 130 . 1 1 14 14 LEU CD2 C 13 22.409 0.018 . . . . . . 14 LEU CD2 . 15111 1 131 . 1 1 14 14 LEU N N 15 118.488 0.015 . . . . . . 14 LEU N . 15111 1 132 . 1 1 15 15 MET H H 1 9.001 0.007 . . . . . . 15 MET HN . 15111 1 133 . 1 1 15 15 MET HA H 1 4.789 0.006 . . . . . . 15 MET HA . 15111 1 134 . 1 1 15 15 MET HB2 H 1 2.363 0.015 . . . . . . 15 MET HB2 . 15111 1 135 . 1 1 15 15 MET HB3 H 1 2.115 0.008 . . . . . . 15 MET HB3 . 15111 1 136 . 1 1 15 15 MET HG2 H 1 2.834 0.006 . . . . . . 15 MET HG2 . 15111 1 137 . 1 1 15 15 MET HG3 H 1 2.654 0.011 . . . . . . 15 MET HG3 . 15111 1 138 . 1 1 15 15 MET CA C 13 59.432 0.019 . . . . . . 15 MET CA . 15111 1 139 . 1 1 15 15 MET CB C 13 33.094 0.034 . . . . . . 15 MET CB . 15111 1 140 . 1 1 15 15 MET CG C 13 32.238 0.027 . . . . . . 15 MET CG . 15111 1 141 . 1 1 15 15 MET N N 15 120.191 0.035 . . . . . . 15 MET N . 15111 1 142 . 1 1 16 16 GLY H H 1 8.130 0.008 . . . . . . 16 GLY HN . 15111 1 143 . 1 1 16 16 GLY HA2 H 1 4.038 0.002 . . . . . . 16 GLY HA2 . 15111 1 144 . 1 1 16 16 GLY HA3 H 1 4.006 0.031 . . . . . . 16 GLY HA3 . 15111 1 145 . 1 1 16 16 GLY CA C 13 46.383 0.038 . . . . . . 16 GLY CA . 15111 1 146 . 1 1 16 16 GLY N N 15 108.132 0.031 . . . . . . 16 GLY N . 15111 1 147 . 1 1 17 17 GLU H H 1 7.327 0.010 . . . . . . 17 GLU HN . 15111 1 148 . 1 1 17 17 GLU HA H 1 4.315 0.011 . . . . . . 17 GLU HA . 15111 1 149 . 1 1 17 17 GLU HB2 H 1 2.392 0.015 . . . . . . 17 GLU HB2 . 15111 1 150 . 1 1 17 17 GLU HB3 H 1 2.322 0.008 . . . . . . 17 GLU HB3 . 15111 1 151 . 1 1 17 17 GLU HG2 H 1 2.666 0.005 . . . . . . 17 GLU HG2 . 15111 1 152 . 1 1 17 17 GLU HG3 H 1 2.307 0.009 . . . . . . 17 GLU HG3 . 15111 1 153 . 1 1 17 17 GLU CA C 13 56.572 0.048 . . . . . . 17 GLU CA . 15111 1 154 . 1 1 17 17 GLU CB C 13 29.591 0.010 . . . . . . 17 GLU CB . 15111 1 155 . 1 1 17 17 GLU CG C 13 36.849 0.003 . . . . . . 17 GLU CG . 15111 1 156 . 1 1 17 17 GLU N N 15 118.892 0.044 . . . . . . 17 GLU N . 15111 1 157 . 1 1 18 18 GLY H H 1 7.848 0.010 . . . . . . 18 GLY HN . 15111 1 158 . 1 1 18 18 GLY HA2 H 1 4.097 0.019 . . . . . . 18 GLY HA2 . 15111 1 159 . 1 1 18 18 GLY HA3 H 1 3.602 0.003 . . . . . . 18 GLY HA3 . 15111 1 160 . 1 1 18 18 GLY CA C 13 44.989 0.010 . . . . . . 18 GLY CA . 15111 1 161 . 1 1 18 18 GLY N N 15 105.596 0.008 . . . . . . 18 GLY N . 15111 1 162 . 1 1 19 19 TYR H H 1 6.828 0.005 . . . . . . 19 TYR HN . 15111 1 163 . 1 1 19 19 TYR HA H 1 4.669 0.011 . . . . . . 19 TYR HA . 15111 1 164 . 1 1 19 19 TYR HB2 H 1 3.063 0.004 . . . . . . 19 TYR HB2 . 15111 1 165 . 1 1 19 19 TYR HB3 H 1 2.287 0.012 . . . . . . 19 TYR HB3 . 15111 1 166 . 1 1 19 19 TYR CA C 13 57.792 0.024 . . . . . . 19 TYR CA . 15111 1 167 . 1 1 19 19 TYR CB C 13 41.425 0.016 . . . . . . 19 TYR CB . 15111 1 168 . 1 1 19 19 TYR N N 15 118.918 0.007 . . . . . . 19 TYR N . 15111 1 169 . 1 1 20 20 ALA H H 1 9.144 0.002 . . . . . . 20 ALA HN . 15111 1 170 . 1 1 20 20 ALA HA H 1 4.484 0.005 . . . . . . 20 ALA HA . 15111 1 171 . 1 1 20 20 ALA HB1 H 1 1.681 0.003 . . . . . . 20 ALA HB . 15111 1 172 . 1 1 20 20 ALA HB2 H 1 1.681 0.003 . . . . . . 20 ALA HB . 15111 1 173 . 1 1 20 20 ALA HB3 H 1 1.681 0.003 . . . . . . 20 ALA HB . 15111 1 174 . 1 1 20 20 ALA CA C 13 51.832 0.012 . . . . . . 20 ALA CA . 15111 1 175 . 1 1 20 20 ALA CB C 13 20.135 0.025 . . . . . . 20 ALA CB . 15111 1 176 . 1 1 20 20 ALA N N 15 124.549 0.014 . . . . . . 20 ALA N . 15111 1 177 . 1 1 21 21 PHE H H 1 9.069 0.007 . . . . . . 21 PHE HN . 15111 1 178 . 1 1 21 21 PHE HA H 1 4.168 0.007 . . . . . . 21 PHE HA . 15111 1 179 . 1 1 21 21 PHE HB2 H 1 3.479 0.007 . . . . . . 21 PHE HB2 . 15111 1 180 . 1 1 21 21 PHE HB3 H 1 2.942 0.005 . . . . . . 21 PHE HB3 . 15111 1 181 . 1 1 21 21 PHE CA C 13 62.494 0.030 . . . . . . 21 PHE CA . 15111 1 182 . 1 1 21 21 PHE CB C 13 39.799 0.013 . . . . . . 21 PHE CB . 15111 1 183 . 1 1 21 21 PHE N N 15 121.857 0.024 . . . . . . 21 PHE N . 15111 1 184 . 1 1 22 22 GLU H H 1 9.367 0.006 . . . . . . 22 GLU HN . 15111 1 185 . 1 1 22 22 GLU HA H 1 3.603 0.011 . . . . . . 22 GLU HA . 15111 1 186 . 1 1 22 22 GLU HB2 H 1 2.050 0.010 . . . . . . 22 GLU HB2 . 15111 1 187 . 1 1 22 22 GLU HB3 H 1 2.023 0.006 . . . . . . 22 GLU HB3 . 15111 1 188 . 1 1 22 22 GLU HG2 H 1 2.491 0.006 . . . . . . 22 GLU HG2 . 15111 1 189 . 1 1 22 22 GLU HG3 H 1 2.464 0.013 . . . . . . 22 GLU HG3 . 15111 1 190 . 1 1 22 22 GLU CA C 13 60.525 0.034 . . . . . . 22 GLU CA . 15111 1 191 . 1 1 22 22 GLU CB C 13 28.792 0.054 . . . . . . 22 GLU CB . 15111 1 192 . 1 1 22 22 GLU N N 15 115.937 0.006 . . . . . . 22 GLU N . 15111 1 193 . 1 1 23 23 GLU H H 1 7.287 0.012 . . . . . . 23 GLU HN . 15111 1 194 . 1 1 23 23 GLU HA H 1 4.051 0.019 . . . . . . 23 GLU HA . 15111 1 195 . 1 1 23 23 GLU HG2 H 1 2.417 0.008 . . . . . . 23 GLU HG2 . 15111 1 196 . 1 1 23 23 GLU HG3 H 1 2.318 0.006 . . . . . . 23 GLU HG3 . 15111 1 197 . 1 1 23 23 GLU CA C 13 59.024 0.040 . . . . . . 23 GLU CA . 15111 1 198 . 1 1 23 23 GLU N N 15 117.730 0.055 . . . . . . 23 GLU N . 15111 1 199 . 1 1 24 24 VAL H H 1 8.299 0.012 . . . . . . 24 VAL HN . 15111 1 200 . 1 1 24 24 VAL HA H 1 3.364 0.006 . . . . . . 24 VAL HA . 15111 1 201 . 1 1 24 24 VAL HB H 1 2.120 0.010 . . . . . . 24 VAL HB . 15111 1 202 . 1 1 24 24 VAL HG11 H 1 1.044 0.012 . . . . . . 24 VAL HG1 . 15111 1 203 . 1 1 24 24 VAL HG12 H 1 1.044 0.012 . . . . . . 24 VAL HG1 . 15111 1 204 . 1 1 24 24 VAL HG13 H 1 1.044 0.012 . . . . . . 24 VAL HG1 . 15111 1 205 . 1 1 24 24 VAL HG21 H 1 0.930 0.007 . . . . . . 24 VAL HG2 . 15111 1 206 . 1 1 24 24 VAL HG22 H 1 0.930 0.007 . . . . . . 24 VAL HG2 . 15111 1 207 . 1 1 24 24 VAL HG23 H 1 0.930 0.007 . . . . . . 24 VAL HG2 . 15111 1 208 . 1 1 24 24 VAL CA C 13 67.234 0.026 . . . . . . 24 VAL CA . 15111 1 209 . 1 1 24 24 VAL CB C 13 31.585 0.028 . . . . . . 24 VAL CB . 15111 1 210 . 1 1 24 24 VAL CG1 C 13 25.033 0.016 . . . . . . 24 VAL CG1 . 15111 1 211 . 1 1 24 24 VAL CG2 C 13 25.590 0.026 . . . . . . 24 VAL CG2 . 15111 1 212 . 1 1 24 24 VAL N N 15 121.790 0.076 . . . . . . 24 VAL N . 15111 1 213 . 1 1 25 25 LYS H H 1 8.420 0.009 . . . . . . 25 LYS HN . 15111 1 214 . 1 1 25 25 LYS HA H 1 3.601 0.009 . . . . . . 25 LYS HA . 15111 1 215 . 1 1 25 25 LYS HB2 H 1 1.457 0.009 . . . . . . 25 LYS HB2 . 15111 1 216 . 1 1 25 25 LYS HB3 H 1 1.207 0.011 . . . . . . 25 LYS HB3 . 15111 1 217 . 1 1 25 25 LYS HG2 H 1 1.177 0.007 . . . . . . 25 LYS HG2 . 15111 1 218 . 1 1 25 25 LYS HG3 H 1 1.134 0.021 . . . . . . 25 LYS HG3 . 15111 1 219 . 1 1 25 25 LYS HD2 H 1 1.475 0.018 . . . . . . 25 LYS HD2 . 15111 1 220 . 1 1 25 25 LYS HD3 H 1 1.412 0.004 . . . . . . 25 LYS HD3 . 15111 1 221 . 1 1 25 25 LYS HE2 H 1 2.864 0.008 . . . . . . 25 LYS HE2 . 15111 1 222 . 1 1 25 25 LYS HE3 H 1 2.690 0.002 . . . . . . 25 LYS HE3 . 15111 1 223 . 1 1 25 25 LYS CA C 13 60.054 0.022 . . . . . . 25 LYS CA . 15111 1 224 . 1 1 25 25 LYS CB C 13 32.142 0.016 . . . . . . 25 LYS CB . 15111 1 225 . 1 1 25 25 LYS CG C 13 24.654 0.021 . . . . . . 25 LYS CG . 15111 1 226 . 1 1 25 25 LYS CD C 13 29.538 0.036 . . . . . . 25 LYS CD . 15111 1 227 . 1 1 25 25 LYS CE C 13 41.607 0.034 . . . . . . 25 LYS CE . 15111 1 228 . 1 1 25 25 LYS N N 15 118.988 0.005 . . . . . . 25 LYS N . 15111 1 229 . 1 1 26 26 ARG H H 1 7.343 0.006 . . . . . . 26 ARG HN . 15111 1 230 . 1 1 26 26 ARG HA H 1 4.121 0.015 . . . . . . 26 ARG HA . 15111 1 231 . 1 1 26 26 ARG HB2 H 1 1.854 0.009 . . . . . . 26 ARG HB2 . 15111 1 232 . 1 1 26 26 ARG HG2 H 1 1.643 0.010 . . . . . . 26 ARG HG2 . 15111 1 233 . 1 1 26 26 ARG HD2 H 1 3.162 0.059 . . . . . . 26 ARG HD2 . 15111 1 234 . 1 1 26 26 ARG HD3 H 1 3.087 0.010 . . . . . . 26 ARG HD3 . 15111 1 235 . 1 1 26 26 ARG CA C 13 58.434 0.035 . . . . . . 26 ARG CA . 15111 1 236 . 1 1 26 26 ARG CB C 13 30.221 0.037 . . . . . . 26 ARG CB . 15111 1 237 . 1 1 26 26 ARG CD C 13 43.253 0.039 . . . . . . 26 ARG CD . 15111 1 238 . 1 1 26 26 ARG N N 15 117.633 0.038 . . . . . . 26 ARG N . 15111 1 239 . 1 1 27 27 ALA H H 1 8.356 0.013 . . . . . . 27 ALA HN . 15111 1 240 . 1 1 27 27 ALA HA H 1 3.935 0.017 . . . . . . 27 ALA HA . 15111 1 241 . 1 1 27 27 ALA HB1 H 1 1.439 0.012 . . . . . . 27 ALA HB . 15111 1 242 . 1 1 27 27 ALA HB2 H 1 1.439 0.012 . . . . . . 27 ALA HB . 15111 1 243 . 1 1 27 27 ALA HB3 H 1 1.439 0.012 . . . . . . 27 ALA HB . 15111 1 244 . 1 1 27 27 ALA CA C 13 55.878 0.024 . . . . . . 27 ALA CA . 15111 1 245 . 1 1 27 27 ALA N N 15 121.394 0.130 . . . . . . 27 ALA N . 15111 1 246 . 1 1 28 28 LEU H H 1 8.409 0.010 . . . . . . 28 LEU HN . 15111 1 247 . 1 1 28 28 LEU HA H 1 3.712 0.011 . . . . . . 28 LEU HA . 15111 1 248 . 1 1 28 28 LEU HB2 H 1 1.717 0.019 . . . . . . 28 LEU HB2 . 15111 1 249 . 1 1 28 28 LEU HB3 H 1 1.615 0.012 . . . . . . 28 LEU HB3 . 15111 1 250 . 1 1 28 28 LEU HG H 1 1.462 0.015 . . . . . . 28 LEU HG . 15111 1 251 . 1 1 28 28 LEU HD11 H 1 0.662 0.011 . . . . . . 28 LEU HD1 . 15111 1 252 . 1 1 28 28 LEU HD12 H 1 0.662 0.011 . . . . . . 28 LEU HD1 . 15111 1 253 . 1 1 28 28 LEU HD13 H 1 0.662 0.011 . . . . . . 28 LEU HD1 . 15111 1 254 . 1 1 28 28 LEU HD21 H 1 0.616 0.010 . . . . . . 28 LEU HD2 . 15111 1 255 . 1 1 28 28 LEU HD22 H 1 0.616 0.010 . . . . . . 28 LEU HD2 . 15111 1 256 . 1 1 28 28 LEU HD23 H 1 0.616 0.010 . . . . . . 28 LEU HD2 . 15111 1 257 . 1 1 28 28 LEU CA C 13 58.415 0.007 . . . . . . 28 LEU CA . 15111 1 258 . 1 1 28 28 LEU CB C 13 41.399 0.014 . . . . . . 28 LEU CB . 15111 1 259 . 1 1 28 28 LEU CD1 C 13 27.416 0.054 . . . . . . 28 LEU CD1 . 15111 1 260 . 1 1 28 28 LEU CD2 C 13 24.477 0.017 . . . . . . 28 LEU CD2 . 15111 1 261 . 1 1 28 28 LEU N N 15 116.403 0.018 . . . . . . 28 LEU N . 15111 1 262 . 1 1 29 29 GLU H H 1 7.714 0.009 . . . . . . 29 GLU HN . 15111 1 263 . 1 1 29 29 GLU HA H 1 4.026 0.024 . . . . . . 29 GLU HA . 15111 1 264 . 1 1 29 29 GLU HB2 H 1 2.254 0.009 . . . . . . 29 GLU HB2 . 15111 1 265 . 1 1 29 29 GLU HB3 H 1 2.071 0.011 . . . . . . 29 GLU HB3 . 15111 1 266 . 1 1 29 29 GLU CB C 13 29.558 0.053 . . . . . . 29 GLU CB . 15111 1 267 . 1 1 29 29 GLU N N 15 119.808 0.007 . . . . . . 29 GLU N . 15111 1 268 . 1 1 30 30 ILE H H 1 8.278 0.010 . . . . . . 30 ILE HN . 15111 1 269 . 1 1 30 30 ILE HA H 1 3.645 0.018 . . . . . . 30 ILE HA . 15111 1 270 . 1 1 30 30 ILE HB H 1 1.824 0.007 . . . . . . 30 ILE HB . 15111 1 271 . 1 1 30 30 ILE HG12 H 1 1.810 0.007 . . . . . . 30 ILE HG12 . 15111 1 272 . 1 1 30 30 ILE HG13 H 1 1.032 0.011 . . . . . . 30 ILE HG13 . 15111 1 273 . 1 1 30 30 ILE HG21 H 1 0.810 0.007 . . . . . . 30 ILE HG2 . 15111 1 274 . 1 1 30 30 ILE HG22 H 1 0.810 0.007 . . . . . . 30 ILE HG2 . 15111 1 275 . 1 1 30 30 ILE HG23 H 1 0.810 0.007 . . . . . . 30 ILE HG2 . 15111 1 276 . 1 1 30 30 ILE HD11 H 1 0.734 0.014 . . . . . . 30 ILE HD1 . 15111 1 277 . 1 1 30 30 ILE HD12 H 1 0.734 0.014 . . . . . . 30 ILE HD1 . 15111 1 278 . 1 1 30 30 ILE HD13 H 1 0.734 0.014 . . . . . . 30 ILE HD1 . 15111 1 279 . 1 1 30 30 ILE CA C 13 65.018 0.020 . . . . . . 30 ILE CA . 15111 1 280 . 1 1 30 30 ILE CB C 13 38.325 0.011 . . . . . . 30 ILE CB . 15111 1 281 . 1 1 30 30 ILE CG1 C 13 29.110 0.013 . . . . . . 30 ILE CG1 . 15111 1 282 . 1 1 30 30 ILE CG2 C 13 18.481 0.034 . . . . . . 30 ILE CG2 . 15111 1 283 . 1 1 30 30 ILE CD1 C 13 14.453 0.020 . . . . . . 30 ILE CD1 . 15111 1 284 . 1 1 30 30 ILE N N 15 121.997 0.046 . . . . . . 30 ILE N . 15111 1 285 . 1 1 31 31 ALA H H 1 7.998 0.004 . . . . . . 31 ALA HN . 15111 1 286 . 1 1 31 31 ALA HA H 1 4.140 0.003 . . . . . . 31 ALA HA . 15111 1 287 . 1 1 31 31 ALA HB1 H 1 1.504 0.005 . . . . . . 31 ALA HB . 15111 1 288 . 1 1 31 31 ALA HB2 H 1 1.504 0.005 . . . . . . 31 ALA HB . 15111 1 289 . 1 1 31 31 ALA HB3 H 1 1.504 0.005 . . . . . . 31 ALA HB . 15111 1 290 . 1 1 31 31 ALA CA C 13 52.041 0.019 . . . . . . 31 ALA CA . 15111 1 291 . 1 1 31 31 ALA CB C 13 20.710 0.017 . . . . . . 31 ALA CB . 15111 1 292 . 1 1 31 31 ALA N N 15 116.872 0.064 . . . . . . 31 ALA N . 15111 1 293 . 1 1 32 32 GLN H H 1 7.892 0.008 . . . . . . 32 GLN HN . 15111 1 294 . 1 1 32 32 GLN HA H 1 3.908 0.009 . . . . . . 32 GLN HA . 15111 1 295 . 1 1 32 32 GLN HB2 H 1 2.154 0.012 . . . . . . 32 GLN HB2 . 15111 1 296 . 1 1 32 32 GLN HG2 H 1 2.272 0.015 . . . . . . 32 GLN HG2 . 15111 1 297 . 1 1 32 32 GLN CA C 13 56.958 0.002 . . . . . . 32 GLN CA . 15111 1 298 . 1 1 32 32 GLN CB C 13 25.347 0.024 . . . . . . 32 GLN CB . 15111 1 299 . 1 1 32 32 GLN CG C 13 33.778 0.005 . . . . . . 32 GLN CG . 15111 1 300 . 1 1 32 32 GLN N N 15 117.996 0.040 . . . . . . 32 GLN N . 15111 1 301 . 1 1 33 33 ASN H H 1 9.245 0.010 . . . . . . 33 ASN HN . 15111 1 302 . 1 1 33 33 ASN HA H 1 4.045 0.008 . . . . . . 33 ASN HA . 15111 1 303 . 1 1 33 33 ASN HB2 H 1 3.077 0.007 . . . . . . 33 ASN HB2 . 15111 1 304 . 1 1 33 33 ASN HB3 H 1 2.795 0.003 . . . . . . 33 ASN HB3 . 15111 1 305 . 1 1 33 33 ASN CA C 13 54.788 0.018 . . . . . . 33 ASN CA . 15111 1 306 . 1 1 33 33 ASN CB C 13 36.782 0.007 . . . . . . 33 ASN CB . 15111 1 307 . 1 1 33 33 ASN N N 15 108.511 0.029 . . . . . . 33 ASN N . 15111 1 308 . 1 1 34 34 ASN H H 1 7.247 0.007 . . . . . . 34 ASN HN . 15111 1 309 . 1 1 34 34 ASN HA H 1 4.769 0.014 . . . . . . 34 ASN HA . 15111 1 310 . 1 1 34 34 ASN HB2 H 1 3.065 0.032 . . . . . . 34 ASN HB2 . 15111 1 311 . 1 1 34 34 ASN HB3 H 1 2.776 0.005 . . . . . . 34 ASN HB3 . 15111 1 312 . 1 1 34 34 ASN CA C 13 53.053 0.023 . . . . . . 34 ASN CA . 15111 1 313 . 1 1 34 34 ASN CB C 13 39.082 0.026 . . . . . . 34 ASN CB . 15111 1 314 . 1 1 34 34 ASN N N 15 118.826 0.042 . . . . . . 34 ASN N . 15111 1 315 . 1 1 35 35 VAL H H 1 8.860 0.006 . . . . . . 35 VAL HN . 15111 1 316 . 1 1 35 35 VAL HA H 1 3.416 0.006 . . . . . . 35 VAL HA . 15111 1 317 . 1 1 35 35 VAL HB H 1 1.987 0.007 . . . . . . 35 VAL HB . 15111 1 318 . 1 1 35 35 VAL HG11 H 1 1.074 0.011 . . . . . . 35 VAL HG1 . 15111 1 319 . 1 1 35 35 VAL HG12 H 1 1.074 0.011 . . . . . . 35 VAL HG1 . 15111 1 320 . 1 1 35 35 VAL HG13 H 1 1.074 0.011 . . . . . . 35 VAL HG1 . 15111 1 321 . 1 1 35 35 VAL HG21 H 1 0.959 0.008 . . . . . . 35 VAL HG2 . 15111 1 322 . 1 1 35 35 VAL HG22 H 1 0.959 0.008 . . . . . . 35 VAL HG2 . 15111 1 323 . 1 1 35 35 VAL HG23 H 1 0.959 0.008 . . . . . . 35 VAL HG2 . 15111 1 324 . 1 1 35 35 VAL CA C 13 66.632 0.025 . . . . . . 35 VAL CA . 15111 1 325 . 1 1 35 35 VAL CB C 13 32.274 0.050 . . . . . . 35 VAL CB . 15111 1 326 . 1 1 35 35 VAL CG1 C 13 23.320 0.008 . . . . . . 35 VAL CG1 . 15111 1 327 . 1 1 35 35 VAL CG2 C 13 21.175 0.034 . . . . . . 35 VAL CG2 . 15111 1 328 . 1 1 35 35 VAL N N 15 128.291 0.018 . . . . . . 35 VAL N . 15111 1 329 . 1 1 36 36 GLU H H 1 7.951 0.008 . . . . . . 36 GLU HN . 15111 1 330 . 1 1 36 36 GLU HA H 1 4.041 0.010 . . . . . . 36 GLU HA . 15111 1 331 . 1 1 36 36 GLU HB2 H 1 2.200 0.017 . . . . . . 36 GLU HB2 . 15111 1 332 . 1 1 36 36 GLU HB3 H 1 2.100 0.012 . . . . . . 36 GLU HB3 . 15111 1 333 . 1 1 36 36 GLU HG2 H 1 2.341 0.006 . . . . . . 36 GLU HG2 . 15111 1 334 . 1 1 36 36 GLU CA C 13 59.621 0.028 . . . . . . 36 GLU CA . 15111 1 335 . 1 1 36 36 GLU CB C 13 29.262 0.027 . . . . . . 36 GLU CB . 15111 1 336 . 1 1 36 36 GLU CG C 13 36.910 0.020 . . . . . . 36 GLU CG . 15111 1 337 . 1 1 36 36 GLU N N 15 119.453 0.076 . . . . . . 36 GLU N . 15111 1 338 . 1 1 37 37 VAL H H 1 7.748 0.004 . . . . . . 37 VAL HN . 15111 1 339 . 1 1 37 37 VAL HA H 1 3.755 0.007 . . . . . . 37 VAL HA . 15111 1 340 . 1 1 37 37 VAL HB H 1 1.943 0.008 . . . . . . 37 VAL HB . 15111 1 341 . 1 1 37 37 VAL HG11 H 1 1.057 0.009 . . . . . . 37 VAL HG1 . 15111 1 342 . 1 1 37 37 VAL HG12 H 1 1.057 0.009 . . . . . . 37 VAL HG1 . 15111 1 343 . 1 1 37 37 VAL HG13 H 1 1.057 0.009 . . . . . . 37 VAL HG1 . 15111 1 344 . 1 1 37 37 VAL HG21 H 1 0.980 0.021 . . . . . . 37 VAL HG2 . 15111 1 345 . 1 1 37 37 VAL HG22 H 1 0.980 0.021 . . . . . . 37 VAL HG2 . 15111 1 346 . 1 1 37 37 VAL HG23 H 1 0.980 0.021 . . . . . . 37 VAL HG2 . 15111 1 347 . 1 1 37 37 VAL CA C 13 65.831 0.016 . . . . . . 37 VAL CA . 15111 1 348 . 1 1 37 37 VAL CB C 13 32.499 0.060 . . . . . . 37 VAL CB . 15111 1 349 . 1 1 37 37 VAL CG1 C 13 22.079 0.028 . . . . . . 37 VAL CG1 . 15111 1 350 . 1 1 37 37 VAL N N 15 121.119 0.037 . . . . . . 37 VAL N . 15111 1 351 . 1 1 38 38 ALA H H 1 8.423 0.015 . . . . . . 38 ALA HN . 15111 1 352 . 1 1 38 38 ALA HA H 1 3.736 0.010 . . . . . . 38 ALA HA . 15111 1 353 . 1 1 38 38 ALA HB1 H 1 1.164 0.006 . . . . . . 38 ALA HB . 15111 1 354 . 1 1 38 38 ALA HB2 H 1 1.164 0.006 . . . . . . 38 ALA HB . 15111 1 355 . 1 1 38 38 ALA HB3 H 1 1.164 0.006 . . . . . . 38 ALA HB . 15111 1 356 . 1 1 38 38 ALA CA C 13 55.559 0.013 . . . . . . 38 ALA CA . 15111 1 357 . 1 1 38 38 ALA CB C 13 18.305 0.024 . . . . . . 38 ALA CB . 15111 1 358 . 1 1 38 38 ALA N N 15 122.196 0.042 . . . . . . 38 ALA N . 15111 1 359 . 1 1 39 39 ARG H H 1 8.594 0.006 . . . . . . 39 ARG HN . 15111 1 360 . 1 1 39 39 ARG HA H 1 3.573 0.009 . . . . . . 39 ARG HA . 15111 1 361 . 1 1 39 39 ARG HB2 H 1 1.948 0.016 . . . . . . 39 ARG HB2 . 15111 1 362 . 1 1 39 39 ARG HG2 H 1 1.525 0.009 . . . . . . 39 ARG HG2 . 15111 1 363 . 1 1 39 39 ARG HD2 H 1 3.307 0.024 . . . . . . 39 ARG HD2 . 15111 1 364 . 1 1 39 39 ARG HD3 H 1 3.230 0.010 . . . . . . 39 ARG HD3 . 15111 1 365 . 1 1 39 39 ARG CA C 13 60.382 0.051 . . . . . . 39 ARG CA . 15111 1 366 . 1 1 39 39 ARG CB C 13 30.059 0.031 . . . . . . 39 ARG CB . 15111 1 367 . 1 1 39 39 ARG CG C 13 29.297 0.016 . . . . . . 39 ARG CG . 15111 1 368 . 1 1 39 39 ARG CD C 13 43.050 0.012 . . . . . . 39 ARG CD . 15111 1 369 . 1 1 39 39 ARG N N 15 117.431 0.027 . . . . . . 39 ARG N . 15111 1 370 . 1 1 40 40 SER H H 1 7.708 0.010 . . . . . . 40 SER HN . 15111 1 371 . 1 1 40 40 SER HA H 1 4.162 0.022 . . . . . . 40 SER HA . 15111 1 372 . 1 1 40 40 SER HB2 H 1 4.200 0.012 . . . . . . 40 SER HB2 . 15111 1 373 . 1 1 40 40 SER HB3 H 1 3.888 0.006 . . . . . . 40 SER HB3 . 15111 1 374 . 1 1 40 40 SER CB C 13 63.243 0.022 . . . . . . 40 SER CB . 15111 1 375 . 1 1 40 40 SER N N 15 115.289 0.022 . . . . . . 40 SER N . 15111 1 376 . 1 1 42 42 LEU H H 1 7.965 0.006 . . . . . . 42 LEU HN . 15111 1 377 . 1 1 42 42 LEU HA H 1 3.719 0.007 . . . . . . 42 LEU HA . 15111 1 378 . 1 1 42 42 LEU HB2 H 1 1.290 0.023 . . . . . . 42 LEU HB2 . 15111 1 379 . 1 1 42 42 LEU HB3 H 1 0.208 0.016 . . . . . . 42 LEU HB3 . 15111 1 380 . 1 1 42 42 LEU HG H 1 0.305 0.007 . . . . . . 42 LEU HG . 15111 1 381 . 1 1 42 42 LEU HD11 H 1 1.331 0.003 . . . . . . 42 LEU HD1 . 15111 1 382 . 1 1 42 42 LEU HD12 H 1 1.331 0.003 . . . . . . 42 LEU HD1 . 15111 1 383 . 1 1 42 42 LEU HD13 H 1 1.331 0.003 . . . . . . 42 LEU HD1 . 15111 1 384 . 1 1 42 42 LEU HD21 H 1 0.473 0.007 . . . . . . 42 LEU HD2 . 15111 1 385 . 1 1 42 42 LEU HD22 H 1 0.473 0.007 . . . . . . 42 LEU HD2 . 15111 1 386 . 1 1 42 42 LEU HD23 H 1 0.473 0.007 . . . . . . 42 LEU HD2 . 15111 1 387 . 1 1 42 42 LEU CA C 13 57.387 0.005 . . . . . . 42 LEU CA . 15111 1 388 . 1 1 42 42 LEU CB C 13 39.959 0.024 . . . . . . 42 LEU CB . 15111 1 389 . 1 1 42 42 LEU CG C 13 27.442 0.027 . . . . . . 42 LEU CG . 15111 1 390 . 1 1 42 42 LEU CD1 C 13 26.699 0.045 . . . . . . 42 LEU CD1 . 15111 1 391 . 1 1 42 42 LEU CD2 C 13 22.553 0.017 . . . . . . 42 LEU CD2 . 15111 1 392 . 1 1 42 42 LEU N N 15 120.416 0.056 . . . . . . 42 LEU N . 15111 1 393 . 1 1 43 43 ARG H H 1 8.115 0.005 . . . . . . 43 ARG HN . 15111 1 394 . 1 1 43 43 ARG HA H 1 4.120 0.011 . . . . . . 43 ARG HA . 15111 1 395 . 1 1 43 43 ARG HB2 H 1 1.863 0.015 . . . . . . 43 ARG HB2 . 15111 1 396 . 1 1 43 43 ARG HG2 H 1 1.641 0.025 . . . . . . 43 ARG HG2 . 15111 1 397 . 1 1 43 43 ARG HD2 H 1 3.195 0.013 . . . . . . 43 ARG HD2 . 15111 1 398 . 1 1 43 43 ARG HD3 H 1 3.140 0.047 . . . . . . 43 ARG HD3 . 15111 1 399 . 1 1 43 43 ARG CA C 13 58.362 0.000 . . . . . . 43 ARG CA . 15111 1 400 . 1 1 43 43 ARG CB C 13 30.765 0.014 . . . . . . 43 ARG CB . 15111 1 401 . 1 1 43 43 ARG CD C 13 43.469 0.184 . . . . . . 43 ARG CD . 15111 1 402 . 1 1 43 43 ARG N N 15 116.504 0.037 . . . . . . 43 ARG N . 15111 1 403 . 1 1 44 44 GLU H H 1 7.510 0.007 . . . . . . 44 GLU HN . 15111 1 404 . 1 1 44 44 GLU HB2 H 1 1.847 0.000 . . . . . . 44 GLU HB2 . 15111 1 405 . 1 1 44 44 GLU N N 15 117.040 0.008 . . . . . . 44 GLU N . 15111 1 406 . 1 1 46 46 ALA H H 1 8.012 0.002 . . . . . . 46 ALA HN . 15111 1 407 . 1 1 46 46 ALA HA H 1 4.561 0.009 . . . . . . 46 ALA HA . 15111 1 408 . 1 1 46 46 ALA HB1 H 1 1.510 0.007 . . . . . . 46 ALA HB1 . 15111 1 409 . 1 1 46 46 ALA HB2 H 1 1.510 0.007 . . . . . . 46 ALA HB1 . 15111 1 410 . 1 1 46 46 ALA HB3 H 1 1.510 0.007 . . . . . . 46 ALA HB1 . 15111 1 411 . 1 1 46 46 ALA CA C 13 52.646 0.029 . . . . . . 46 ALA CA . 15111 1 412 . 1 1 46 46 ALA CB C 13 19.810 0.015 . . . . . . 46 ALA CB . 15111 1 413 . 1 1 46 46 ALA N N 15 123.705 0.001 . . . . . . 46 ALA N . 15111 1 stop_ save_