data_17247 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17247 _Entry.Title ; Solution NMR Structure of xenopus Fn14 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2010-10-11 _Entry.Accession_date 2010-10-11 _Entry.Last_release_date 2013-06-04 _Entry.Original_release_date 2013-06-04 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.13 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _Entry.Details 'solution NMR structure of xenopus Fn14 CRD' _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 M. Pellegrini M. . . 17247 2 L. Willen . . . 17247 3 M. Perroud . . . 17247 4 D. Krushinskie . . . 17247 5 K. Strauch . . . 17247 6 H. Cuervo . . . 17247 7 Y. Sun . . . 17247 8 E. Day . S. . 17247 9 P. Schneider . . . 17247 10 T. Zheng . S. . 17247 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' . 17247 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID CRD . 17247 Fn14 . 17247 mutagenesis . 17247 'NMR structure' . 17247 'TNF Receptor' . 17247 TWEAK . 17247 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 17247 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 36 17247 '1H chemical shifts' 211 17247 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 . . 2013-06-04 2010-10-11 original author . 17247 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2kmz 'human Fn14 solution NMR structure' 17247 PDB 2KN0 'BMRB Entry Tracking System' 17247 stop_ save_ ############### # Citations # ############### save_citations _Citation.Sf_category citations _Citation.Sf_framecode citations _Citation.Entry_ID 17247 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 23438059 _Citation.Full_citation . _Citation.Title 'Structure of the extracellular domains of human and Xenopus Fn14: implications in the evolution of TWEAK and Fn14 interactions.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'FEBS J.' _Citation.Journal_name_full 'The FEBS journal' _Citation.Journal_volume 280 _Citation.Journal_issue 8 _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 1818 _Citation.Page_last 1829 _Citation.Year 2013 _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 Maria Pellegrini . . . 17247 1 2 Laure Willen . . . 17247 1 3 Mai Perroud . . . 17247 1 4 Dennis Krushinskie . . . 17247 1 5 Kathy Strauch . . . 17247 1 6 Hernan Cuervo . . . 17247 1 7 Eric Day . S. . 17247 1 8 Pascal Schneider . . . 17247 1 9 Timothy Zheng . S. . 17247 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17247 _Assembly.ID 1 _Assembly.Name xeFn14 _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 xeFn14 1 $xeFn14 A . yes native no no . . . 17247 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 5 5 SG . 1 . 1 CYS 18 18 SG . . . . . . . . . . 17247 1 2 disulfide single . 1 . 1 CYS 21 21 SG . 1 . 1 CYS 36 36 SG . . . . . . . . . . 17247 1 3 disulfide single . 1 . 1 CYS 24 24 SG . 1 . 1 CYS 33 33 SG . . . . . . . . . . 17247 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_xeFn14 _Entity.Sf_category entity _Entity.Sf_framecode xeFn14 _Entity.Entry_ID 17247 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name xeFn14 _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 ; SQGECPEGRAYSQDLGKCME CSVCKNSEKSDFCQNCPSKT EQPDFPWIWVEQKLISEEDL HHHHHH ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 'residues 1-54 correspond to xenopus Fn14 residues 23-72' _Entity.Polymer_author_seq_details 'the recombinant protein fragment contained a C-terminal Myc-His tag, the tag residues were not included in the structure calculations' _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 66 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment 'xenopus Fn14 (23-72)' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 5682.339 _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 2KN0 . "Solution Nmr Structure Of Xenopus Fn14" . . . . . 100.00 66 100.00 100.00 3.39e-40 . . . . 17247 1 2 no GB AAI69735 . "Fn14 protein [Xenopus laevis]" . . . . . 75.76 120 100.00 100.00 1.41e-29 . . . . 17247 1 3 no GB AAI69737 . "Fn14 protein [Xenopus laevis]" . . . . . 75.76 120 100.00 100.00 1.41e-29 . . . . 17247 1 4 no GB AAR21225 . "Fn14 [Xenopus laevis]" . . . . . 75.76 120 100.00 100.00 1.67e-29 . . . . 17247 1 5 no REF NP_001083640 . "tumor necrosis factor receptor superfamily, member 12A precursor [Xenopus laevis]" . . . . . 75.76 120 100.00 100.00 1.67e-29 . . . . 17247 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . SER . 17247 1 2 . GLN . 17247 1 3 . GLY . 17247 1 4 . GLU . 17247 1 5 . CYS . 17247 1 6 . PRO . 17247 1 7 . GLU . 17247 1 8 . GLY . 17247 1 9 . ARG . 17247 1 10 . ALA . 17247 1 11 . TYR . 17247 1 12 . SER . 17247 1 13 . GLN . 17247 1 14 . ASP . 17247 1 15 . LEU . 17247 1 16 . GLY . 17247 1 17 . LYS . 17247 1 18 . CYS . 17247 1 19 . MET . 17247 1 20 . GLU . 17247 1 21 . CYS . 17247 1 22 . SER . 17247 1 23 . VAL . 17247 1 24 . CYS . 17247 1 25 . LYS . 17247 1 26 . ASN . 17247 1 27 . SER . 17247 1 28 . GLU . 17247 1 29 . LYS . 17247 1 30 . SER . 17247 1 31 . ASP . 17247 1 32 . PHE . 17247 1 33 . CYS . 17247 1 34 . GLN . 17247 1 35 . ASN . 17247 1 36 . CYS . 17247 1 37 . PRO . 17247 1 38 . SER . 17247 1 39 . LYS . 17247 1 40 . THR . 17247 1 41 . GLU . 17247 1 42 . GLN . 17247 1 43 . PRO . 17247 1 44 . ASP . 17247 1 45 . PHE . 17247 1 46 . PRO . 17247 1 47 . TRP . 17247 1 48 . ILE . 17247 1 49 . TRP . 17247 1 50 . VAL . 17247 1 51 . GLU . 17247 1 52 . GLN . 17247 1 53 . LYS . 17247 1 54 . LEU . 17247 1 55 . ILE . 17247 1 56 . SER . 17247 1 57 . GLU . 17247 1 58 . GLU . 17247 1 59 . ASP . 17247 1 60 . LEU . 17247 1 61 . HIS . 17247 1 62 . HIS . 17247 1 63 . HIS . 17247 1 64 . HIS . 17247 1 65 . HIS . 17247 1 66 . HIS . 17247 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . SER 1 1 17247 1 . GLN 2 2 17247 1 . GLY 3 3 17247 1 . GLU 4 4 17247 1 . CYS 5 5 17247 1 . PRO 6 6 17247 1 . GLU 7 7 17247 1 . GLY 8 8 17247 1 . ARG 9 9 17247 1 . ALA 10 10 17247 1 . TYR 11 11 17247 1 . SER 12 12 17247 1 . GLN 13 13 17247 1 . ASP 14 14 17247 1 . LEU 15 15 17247 1 . GLY 16 16 17247 1 . LYS 17 17 17247 1 . CYS 18 18 17247 1 . MET 19 19 17247 1 . GLU 20 20 17247 1 . CYS 21 21 17247 1 . SER 22 22 17247 1 . VAL 23 23 17247 1 . CYS 24 24 17247 1 . LYS 25 25 17247 1 . ASN 26 26 17247 1 . SER 27 27 17247 1 . GLU 28 28 17247 1 . LYS 29 29 17247 1 . SER 30 30 17247 1 . ASP 31 31 17247 1 . PHE 32 32 17247 1 . CYS 33 33 17247 1 . GLN 34 34 17247 1 . ASN 35 35 17247 1 . CYS 36 36 17247 1 . PRO 37 37 17247 1 . SER 38 38 17247 1 . LYS 39 39 17247 1 . THR 40 40 17247 1 . GLU 41 41 17247 1 . GLN 42 42 17247 1 . PRO 43 43 17247 1 . ASP 44 44 17247 1 . PHE 45 45 17247 1 . PRO 46 46 17247 1 . TRP 47 47 17247 1 . ILE 48 48 17247 1 . TRP 49 49 17247 1 . VAL 50 50 17247 1 . GLU 51 51 17247 1 . GLN 52 52 17247 1 . LYS 53 53 17247 1 . LEU 54 54 17247 1 . ILE 55 55 17247 1 . SER 56 56 17247 1 . GLU 57 57 17247 1 . GLU 58 58 17247 1 . ASP 59 59 17247 1 . LEU 60 60 17247 1 . HIS 61 61 17247 1 . HIS 62 62 17247 1 . HIS 63 63 17247 1 . HIS 64 64 17247 1 . HIS 65 65 17247 1 . HIS 66 66 17247 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 17247 _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 $xeFn14 . 8355 organism . 'Xenopus laevis' 'African clawed frog' . . Eukaryota Metazoa Xenopus laevis . . . . . . . . . . . . . . . . 'TNFRSF12A, FN14' . . . . 17247 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 17247 _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 $xeFn14 . 'recombinant technology' 'Pichia Pastoris' . . . Pichia Pastoris . . . . . . . . . . . . . . . . N/A . . . . . . 17247 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample _Sample.Sf_category sample _Sample.Sf_framecode sample _Sample.Entry_ID 17247 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O, 5% 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 xeFn14 '[U-99% 15N]' . . 1 $xeFn14 . . . 500 700 uM . . . . 17247 1 2 'sodium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 17247 1 3 'sodium chloride' 'natural abundance' . . . . . . 137 . . mM . . . . 17247 1 4 'potassium chloride' 'natural abundance' . . . . . . 2.7 . . mM . . . . 17247 1 5 H2O 'natural abundance' . . . . . . 95 . . % . . . . 17247 1 6 D2O 'natural abundance' . . . . . . 5 . . % . . . . 17247 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 17247 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 140 . mM 17247 1 pH 7.4 . pH 17247 1 pressure 1 . atm 17247 1 temperature 298 . K 17247 1 stop_ save_ ############################ # Computer software used # ############################ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 17247 _Software.ID 1 _Software.Name CNS _Software.Version 1.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger A. T. et.al.' . . 17247 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 17247 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 17247 _Software.ID 2 _Software.Name SPARKY _Software.Version 3.11 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 17247 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 17247 2 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 17247 _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 17247 _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 Bruker Avance . 600 . . . 17247 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 17247 _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 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17247 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 17247 _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 TSP 'methyl protons' . . . . ppm 0.0 internal direct 1.000000000 . . . . . . . . . 17247 1 N 15 TSP 'methyl protons' . . . . ppm 0.0 internal indirect 0.101329118 . . . . . . . . . 17247 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 17247 _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 '3D 1H-15N NOESY' . . . 17247 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 2 $SPARKY . . 17247 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 GLY H H 1 8.028 0.002 . 1 . . . . 3 GLY H . 17247 1 2 . 1 1 3 3 GLY HA2 H 1 3.567 0.002 . 2 . . . . 3 GLY HA2 . 17247 1 3 . 1 1 3 3 GLY HA3 H 1 3.413 0.001 . 2 . . . . 3 GLY HA3 . 17247 1 4 . 1 1 3 3 GLY N N 15 110.780 0.009 . 1 . . . . 3 GLY N . 17247 1 5 . 1 1 4 4 GLU H H 1 7.992 0.002 . 1 . . . . 4 GLU H . 17247 1 6 . 1 1 4 4 GLU HA H 1 4.169 0.003 . 1 . . . . 4 GLU HA . 17247 1 7 . 1 1 4 4 GLU HB2 H 1 1.884 0.000 . 2 . . . . 4 GLU HB2 . 17247 1 8 . 1 1 4 4 GLU HB3 H 1 1.794 0.000 . 2 . . . . 4 GLU HB3 . 17247 1 9 . 1 1 4 4 GLU HG2 H 1 2.027 0.001 . 1 . . . . 4 GLU HG2 . 17247 1 10 . 1 1 4 4 GLU HG3 H 1 2.027 0.001 . 1 . . . . 4 GLU HG3 . 17247 1 11 . 1 1 4 4 GLU N N 15 119.948 0.037 . 1 . . . . 4 GLU N . 17247 1 12 . 1 1 5 5 CYS H H 1 8.458 0.003 . 1 . . . . 5 CYS H . 17247 1 13 . 1 1 5 5 CYS HA H 1 5.109 0.008 . 1 . . . . 5 CYS HA . 17247 1 14 . 1 1 5 5 CYS HB2 H 1 2.657 0.002 . 2 . . . . 5 CYS HB2 . 17247 1 15 . 1 1 5 5 CYS HB3 H 1 2.485 0.004 . 2 . . . . 5 CYS HB3 . 17247 1 16 . 1 1 5 5 CYS N N 15 119.368 0.034 . 1 . . . . 5 CYS N . 17247 1 17 . 1 1 6 6 PRO HA H 1 4.419 0.005 . 1 . . . . 6 PRO HA . 17247 1 18 . 1 1 6 6 PRO HD2 H 1 3.858 0.000 . 2 . . . . 6 PRO HD2 . 17247 1 19 . 1 1 6 6 PRO HD3 H 1 3.149 0.001 . 2 . . . . 6 PRO HD3 . 17247 1 20 . 1 1 7 7 GLU H H 1 8.291 0.003 . 1 . . . . 7 GLU H . 17247 1 21 . 1 1 7 7 GLU HA H 1 3.987 0.003 . 1 . . . . 7 GLU HA . 17247 1 22 . 1 1 7 7 GLU HB2 H 1 1.848 0.000 . 2 . . . . 7 GLU HB2 . 17247 1 23 . 1 1 7 7 GLU HG2 H 1 2.197 0.004 . 1 . . . . 7 GLU HG2 . 17247 1 24 . 1 1 7 7 GLU HG3 H 1 2.197 0.004 . 1 . . . . 7 GLU HG3 . 17247 1 25 . 1 1 7 7 GLU N N 15 119.412 0.040 . 1 . . . . 7 GLU N . 17247 1 26 . 1 1 8 8 GLY H H 1 8.876 0.003 . 1 . . . . 8 GLY H . 17247 1 27 . 1 1 8 8 GLY HA2 H 1 4.261 0.010 . 2 . . . . 8 GLY HA2 . 17247 1 28 . 1 1 8 8 GLY HA3 H 1 3.652 0.001 . 2 . . . . 8 GLY HA3 . 17247 1 29 . 1 1 8 8 GLY N N 15 113.611 0.627 . 1 . . . . 8 GLY N . 17247 1 30 . 1 1 9 9 ARG H H 1 8.195 0.020 . 1 . . . . 9 ARG H . 17247 1 31 . 1 1 9 9 ARG HA H 1 5.305 0.004 . 1 . . . . 9 ARG HA . 17247 1 32 . 1 1 9 9 ARG HB2 H 1 1.610 0.004 . 2 . . . . 9 ARG HB2 . 17247 1 33 . 1 1 9 9 ARG HB3 H 1 1.367 0.001 . 2 . . . . 9 ARG HB3 . 17247 1 34 . 1 1 9 9 ARG HD2 H 1 2.731 0.000 . 2 . . . . 9 ARG HD2 . 17247 1 35 . 1 1 9 9 ARG HD3 H 1 2.638 0.016 . 2 . . . . 9 ARG HD3 . 17247 1 36 . 1 1 9 9 ARG HG2 H 1 1.213 0.008 . 2 . . . . 9 ARG HG2 . 17247 1 37 . 1 1 9 9 ARG N N 15 119.572 0.021 . 1 . . . . 9 ARG N . 17247 1 38 . 1 1 10 10 ALA H H 1 8.765 0.007 . 1 . . . . 10 ALA H . 17247 1 39 . 1 1 10 10 ALA HA H 1 4.507 0.002 . 1 . . . . 10 ALA HA . 17247 1 40 . 1 1 10 10 ALA HB1 H 1 1.349 0.005 . 1 . . . . 10 ALA MB . 17247 1 41 . 1 1 10 10 ALA HB2 H 1 1.349 0.005 . 1 . . . . 10 ALA MB . 17247 1 42 . 1 1 10 10 ALA HB3 H 1 1.349 0.005 . 1 . . . . 10 ALA MB . 17247 1 43 . 1 1 10 10 ALA N N 15 120.523 0.014 . 1 . . . . 10 ALA N . 17247 1 44 . 1 1 11 11 TYR H H 1 9.026 0.005 . 1 . . . . 11 TYR H . 17247 1 45 . 1 1 11 11 TYR HA H 1 3.843 0.002 . 1 . . . . 11 TYR HA . 17247 1 46 . 1 1 11 11 TYR HB2 H 1 2.887 0.002 . 2 . . . . 11 TYR HB2 . 17247 1 47 . 1 1 11 11 TYR HB3 H 1 2.672 0.007 . 2 . . . . 11 TYR HB3 . 17247 1 48 . 1 1 11 11 TYR HD1 H 1 6.648 0.004 . 1 . . . . 11 TYR HD1 . 17247 1 49 . 1 1 11 11 TYR HD2 H 1 6.648 0.004 . 1 . . . . 11 TYR HD2 . 17247 1 50 . 1 1 11 11 TYR HE1 H 1 6.457 0.001 . 1 . . . . 11 TYR HE1 . 17247 1 51 . 1 1 11 11 TYR HE2 H 1 6.457 0.001 . 1 . . . . 11 TYR HE2 . 17247 1 52 . 1 1 11 11 TYR N N 15 123.732 0.010 . 1 . . . . 11 TYR N . 17247 1 53 . 1 1 12 12 SER H H 1 7.473 0.003 . 1 . . . . 12 SER H . 17247 1 54 . 1 1 12 12 SER HA H 1 4.649 0.005 . 1 . . . . 12 SER HA . 17247 1 55 . 1 1 12 12 SER HB2 H 1 3.646 0.002 . 2 . . . . 12 SER HB2 . 17247 1 56 . 1 1 12 12 SER HB3 H 1 3.588 0.001 . 2 . . . . 12 SER HB3 . 17247 1 57 . 1 1 12 12 SER N N 15 121.259 0.015 . 1 . . . . 12 SER N . 17247 1 58 . 1 1 13 13 GLN H H 1 8.660 0.004 . 1 . . . . 13 GLN H . 17247 1 59 . 1 1 13 13 GLN HA H 1 3.937 0.001 . 1 . . . . 13 GLN HA . 17247 1 60 . 1 1 13 13 GLN HB2 H 1 2.069 0.004 . 1 . . . . 13 GLN HB2 . 17247 1 61 . 1 1 13 13 GLN HB3 H 1 2.069 0.004 . 1 . . . . 13 GLN HB3 . 17247 1 62 . 1 1 13 13 GLN HG2 H 1 2.459 0.006 . 1 . . . . 13 GLN HG2 . 17247 1 63 . 1 1 13 13 GLN HG3 H 1 2.459 0.006 . 1 . . . . 13 GLN HG3 . 17247 1 64 . 1 1 13 13 GLN N N 15 131.258 0.008 . 1 . . . . 13 GLN N . 17247 1 65 . 1 1 14 14 ASP H H 1 9.782 0.004 . 1 . . . . 14 ASP H . 17247 1 66 . 1 1 14 14 ASP HA H 1 4.216 0.002 . 1 . . . . 14 ASP HA . 17247 1 67 . 1 1 14 14 ASP HB2 H 1 2.422 0.002 . 1 . . . . 14 ASP HB2 . 17247 1 68 . 1 1 14 14 ASP HB3 H 1 2.422 0.002 . 1 . . . . 14 ASP HB3 . 17247 1 69 . 1 1 14 14 ASP N N 15 121.230 0.012 . 1 . . . . 14 ASP N . 17247 1 70 . 1 1 15 15 LEU H H 1 7.718 0.003 . 1 . . . . 15 LEU H . 17247 1 71 . 1 1 15 15 LEU HA H 1 4.243 0.001 . 1 . . . . 15 LEU HA . 17247 1 72 . 1 1 15 15 LEU HB2 H 1 1.294 0.005 . 2 . . . . 15 LEU HB2 . 17247 1 73 . 1 1 15 15 LEU HB3 H 1 1.571 0.008 . 2 . . . . 15 LEU HB3 . 17247 1 74 . 1 1 15 15 LEU HD11 H 1 0.885 0.000 . 2 . . . . 15 LEU MD1 . 17247 1 75 . 1 1 15 15 LEU HD12 H 1 0.885 0.000 . 2 . . . . 15 LEU MD1 . 17247 1 76 . 1 1 15 15 LEU HD13 H 1 0.885 0.000 . 2 . . . . 15 LEU MD1 . 17247 1 77 . 1 1 15 15 LEU HD21 H 1 0.739 0.006 . 2 . . . . 15 LEU MD2 . 17247 1 78 . 1 1 15 15 LEU HD22 H 1 0.739 0.006 . 2 . . . . 15 LEU MD2 . 17247 1 79 . 1 1 15 15 LEU HD23 H 1 0.739 0.006 . 2 . . . . 15 LEU MD2 . 17247 1 80 . 1 1 15 15 LEU N N 15 115.477 0.008 . 1 . . . . 15 LEU N . 17247 1 81 . 1 1 16 16 GLY H H 1 8.072 0.056 . 1 . . . . 16 GLY H . 17247 1 82 . 1 1 16 16 GLY HA2 H 1 3.741 0.000 . 2 . . . . 16 GLY HA2 . 17247 1 83 . 1 1 16 16 GLY HA3 H 1 3.630 0.000 . 2 . . . . 16 GLY HA3 . 17247 1 84 . 1 1 16 16 GLY N N 15 111.342 0.014 . 1 . . . . 16 GLY N . 17247 1 85 . 1 1 17 17 LYS H H 1 6.736 0.004 . 1 . . . . 17 LYS H . 17247 1 86 . 1 1 17 17 LYS HA H 1 4.560 0.002 . 1 . . . . 17 LYS HA . 17247 1 87 . 1 1 17 17 LYS HB2 H 1 1.731 0.004 . 2 . . . . 17 LYS HB2 . 17247 1 88 . 1 1 17 17 LYS HB3 H 1 1.476 0.002 . 2 . . . . 17 LYS HB3 . 17247 1 89 . 1 1 17 17 LYS HG2 H 1 0.928 0.000 . 2 . . . . 17 LYS HG2 . 17247 1 90 . 1 1 17 17 LYS HG3 H 1 0.791 0.006 . 2 . . . . 17 LYS HG3 . 17247 1 91 . 1 1 17 17 LYS N N 15 111.749 0.029 . 1 . . . . 17 LYS N . 17247 1 92 . 1 1 18 18 CYS H H 1 8.787 0.001 . 1 . . . . 18 CYS H . 17247 1 93 . 1 1 18 18 CYS HA H 1 4.490 0.005 . 1 . . . . 18 CYS HA . 17247 1 94 . 1 1 18 18 CYS HB2 H 1 3.032 0.002 . 2 . . . . 18 CYS HB2 . 17247 1 95 . 1 1 18 18 CYS HB3 H 1 2.345 0.003 . 2 . . . . 18 CYS HB3 . 17247 1 96 . 1 1 18 18 CYS N N 15 118.891 0.016 . 1 . . . . 18 CYS N . 17247 1 97 . 1 1 19 19 MET H H 1 8.668 0.009 . 1 . . . . 19 MET H . 17247 1 98 . 1 1 19 19 MET HA H 1 4.543 0.003 . 1 . . . . 19 MET HA . 17247 1 99 . 1 1 19 19 MET HB2 H 1 0.871 0.007 . 2 . . . . 19 MET HB2 . 17247 1 100 . 1 1 19 19 MET HB3 H 1 0.123 0.006 . 2 . . . . 19 MET HB3 . 17247 1 101 . 1 1 19 19 MET HG2 H 1 1.766 0.005 . 2 . . . . 19 MET HG2 . 17247 1 102 . 1 1 19 19 MET HG3 H 1 1.610 0.005 . 2 . . . . 19 MET HG3 . 17247 1 103 . 1 1 19 19 MET N N 15 124.226 0.015 . 1 . . . . 19 MET N . 17247 1 104 . 1 1 20 20 GLU H H 1 8.482 0.001 . 1 . . . . 20 GLU H . 17247 1 105 . 1 1 20 20 GLU HA H 1 4.063 0.006 . 1 . . . . 20 GLU HA . 17247 1 106 . 1 1 20 20 GLU HB2 H 1 1.910 0.007 . 1 . . . . 20 GLU HB2 . 17247 1 107 . 1 1 20 20 GLU HB3 H 1 1.910 0.007 . 1 . . . . 20 GLU HB3 . 17247 1 108 . 1 1 20 20 GLU HG2 H 1 2.183 0.001 . 1 . . . . 20 GLU HG2 . 17247 1 109 . 1 1 20 20 GLU HG3 H 1 2.183 0.001 . 1 . . . . 20 GLU HG3 . 17247 1 110 . 1 1 20 20 GLU N N 15 119.707 0.010 . 1 . . . . 20 GLU N . 17247 1 111 . 1 1 21 21 CYS H H 1 8.675 0.003 . 1 . . . . 21 CYS H . 17247 1 112 . 1 1 21 21 CYS HA H 1 4.710 0.004 . 1 . . . . 21 CYS HA . 17247 1 113 . 1 1 21 21 CYS HB2 H 1 3.059 0.001 . 2 . . . . 21 CYS HB2 . 17247 1 114 . 1 1 21 21 CYS HB3 H 1 2.782 0.006 . 2 . . . . 21 CYS HB3 . 17247 1 115 . 1 1 21 21 CYS N N 15 121.558 0.020 . 1 . . . . 21 CYS N . 17247 1 116 . 1 1 23 23 VAL H H 1 7.280 0.003 . 1 . . . . 23 VAL H . 17247 1 117 . 1 1 23 23 VAL HA H 1 4.072 0.002 . 1 . . . . 23 VAL HA . 17247 1 118 . 1 1 23 23 VAL HB H 1 2.420 0.003 . 1 . . . . 23 VAL HB . 17247 1 119 . 1 1 23 23 VAL HG11 H 1 1.135 0.005 . 2 . . . . 23 VAL MG1 . 17247 1 120 . 1 1 23 23 VAL HG12 H 1 1.135 0.005 . 2 . . . . 23 VAL MG1 . 17247 1 121 . 1 1 23 23 VAL HG13 H 1 1.135 0.005 . 2 . . . . 23 VAL MG1 . 17247 1 122 . 1 1 23 23 VAL HG21 H 1 1.007 0.004 . 2 . . . . 23 VAL MG2 . 17247 1 123 . 1 1 23 23 VAL HG22 H 1 1.007 0.004 . 2 . . . . 23 VAL MG2 . 17247 1 124 . 1 1 23 23 VAL HG23 H 1 1.007 0.004 . 2 . . . . 23 VAL MG2 . 17247 1 125 . 1 1 23 23 VAL N N 15 118.261 0.010 . 1 . . . . 23 VAL N . 17247 1 126 . 1 1 24 24 CYS H H 1 7.767 0.002 . 1 . . . . 24 CYS H . 17247 1 127 . 1 1 24 24 CYS HA H 1 4.180 0.000 . 1 . . . . 24 CYS HA . 17247 1 128 . 1 1 24 24 CYS HB2 H 1 2.978 0.001 . 1 . . . . 24 CYS HB2 . 17247 1 129 . 1 1 24 24 CYS HB3 H 1 2.978 0.001 . 1 . . . . 24 CYS HB3 . 17247 1 130 . 1 1 24 24 CYS N N 15 119.304 0.017 . 1 . . . . 24 CYS N . 17247 1 131 . 1 1 28 28 GLU HG2 H 1 2.117 0.000 . 1 . . . . 28 GLU HG2 . 17247 1 132 . 1 1 28 28 GLU HG3 H 1 2.117 0.000 . 1 . . . . 28 GLU HG3 . 17247 1 133 . 1 1 29 29 LYS H H 1 8.202 0.004 . 1 . . . . 29 LYS H . 17247 1 134 . 1 1 29 29 LYS HA H 1 4.139 0.002 . 1 . . . . 29 LYS HA . 17247 1 135 . 1 1 29 29 LYS HB2 H 1 1.739 0.001 . 2 . . . . 29 LYS HB2 . 17247 1 136 . 1 1 29 29 LYS HB3 H 1 1.583 0.007 . 2 . . . . 29 LYS HB3 . 17247 1 137 . 1 1 29 29 LYS HG2 H 1 1.262 0.005 . 1 . . . . 29 LYS HG2 . 17247 1 138 . 1 1 29 29 LYS HG3 H 1 1.262 0.005 . 1 . . . . 29 LYS HG3 . 17247 1 139 . 1 1 29 29 LYS N N 15 120.600 0.034 . 1 . . . . 29 LYS N . 17247 1 140 . 1 1 30 30 SER H H 1 7.536 0.003 . 1 . . . . 30 SER H . 17247 1 141 . 1 1 30 30 SER HA H 1 4.281 0.002 . 1 . . . . 30 SER HA . 17247 1 142 . 1 1 30 30 SER HB2 H 1 3.636 0.002 . 2 . . . . 30 SER HB2 . 17247 1 143 . 1 1 30 30 SER HB3 H 1 3.342 0.004 . 2 . . . . 30 SER HB3 . 17247 1 144 . 1 1 30 30 SER N N 15 117.040 0.033 . 1 . . . . 30 SER N . 17247 1 145 . 1 1 31 31 ASP H H 1 9.097 0.002 . 1 . . . . 31 ASP H . 17247 1 146 . 1 1 31 31 ASP HA H 1 4.101 0.004 . 1 . . . . 31 ASP HA . 17247 1 147 . 1 1 31 31 ASP HB2 H 1 2.807 0.003 . 1 . . . . 31 ASP HB2 . 17247 1 148 . 1 1 31 31 ASP HB3 H 1 2.807 0.003 . 1 . . . . 31 ASP HB3 . 17247 1 149 . 1 1 31 31 ASP N N 15 126.257 0.013 . 1 . . . . 31 ASP N . 17247 1 150 . 1 1 32 32 PHE H H 1 8.631 0.003 . 1 . . . . 32 PHE H . 17247 1 151 . 1 1 32 32 PHE HA H 1 4.373 0.003 . 1 . . . . 32 PHE HA . 17247 1 152 . 1 1 32 32 PHE HB2 H 1 2.778 0.006 . 2 . . . . 32 PHE HB2 . 17247 1 153 . 1 1 32 32 PHE HB3 H 1 2.420 0.003 . 2 . . . . 32 PHE HB3 . 17247 1 154 . 1 1 32 32 PHE HD1 H 1 6.908 0.002 . 1 . . . . 32 PHE HD1 . 17247 1 155 . 1 1 32 32 PHE HD2 H 1 6.908 0.002 . 1 . . . . 32 PHE HD2 . 17247 1 156 . 1 1 32 32 PHE HE1 H 1 7.291 0.004 . 1 . . . . 32 PHE HE1 . 17247 1 157 . 1 1 32 32 PHE HE2 H 1 7.291 0.004 . 1 . . . . 32 PHE HE2 . 17247 1 158 . 1 1 32 32 PHE HZ H 1 7.017 0.001 . 1 . . . . 32 PHE HZ . 17247 1 159 . 1 1 32 32 PHE N N 15 118.713 0.019 . 1 . . . . 32 PHE N . 17247 1 160 . 1 1 33 33 CYS H H 1 6.822 0.003 . 1 . . . . 33 CYS H . 17247 1 161 . 1 1 33 33 CYS HA H 1 3.919 0.004 . 1 . . . . 33 CYS HA . 17247 1 162 . 1 1 33 33 CYS HB2 H 1 2.856 0.004 . 2 . . . . 33 CYS HB2 . 17247 1 163 . 1 1 33 33 CYS HB3 H 1 2.577 0.002 . 2 . . . . 33 CYS HB3 . 17247 1 164 . 1 1 33 33 CYS N N 15 118.803 0.016 . 1 . . . . 33 CYS N . 17247 1 165 . 1 1 34 34 GLN H H 1 7.875 0.003 . 1 . . . . 34 GLN H . 17247 1 166 . 1 1 34 34 GLN HA H 1 4.042 0.002 . 1 . . . . 34 GLN HA . 17247 1 167 . 1 1 34 34 GLN HB2 H 1 1.979 0.002 . 1 . . . . 34 GLN HB2 . 17247 1 168 . 1 1 34 34 GLN HB3 H 1 1.979 0.002 . 1 . . . . 34 GLN HB3 . 17247 1 169 . 1 1 34 34 GLN HE21 H 1 7.404 0.000 . 1 . . . . 34 GLN HE21 . 17247 1 170 . 1 1 34 34 GLN HE22 H 1 7.404 0.000 . 1 . . . . 34 GLN HE22 . 17247 1 171 . 1 1 34 34 GLN HG2 H 1 2.291 0.002 . 1 . . . . 34 GLN HG2 . 17247 1 172 . 1 1 34 34 GLN HG3 H 1 2.291 0.002 . 1 . . . . 34 GLN HG3 . 17247 1 173 . 1 1 34 34 GLN N N 15 119.009 0.025 . 1 . . . . 34 GLN N . 17247 1 174 . 1 1 35 35 ASN H H 1 7.654 0.006 . 1 . . . . 35 ASN H . 17247 1 175 . 1 1 35 35 ASN HA H 1 4.936 0.001 . 1 . . . . 35 ASN HA . 17247 1 176 . 1 1 35 35 ASN HB2 H 1 3.112 0.004 . 2 . . . . 35 ASN HB2 . 17247 1 177 . 1 1 35 35 ASN HB3 H 1 2.627 0.006 . 2 . . . . 35 ASN HB3 . 17247 1 178 . 1 1 35 35 ASN N N 15 115.831 0.019 . 1 . . . . 35 ASN N . 17247 1 179 . 1 1 36 36 CYS H H 1 7.218 0.003 . 1 . . . . 36 CYS H . 17247 1 180 . 1 1 36 36 CYS HA H 1 4.819 0.001 . 1 . . . . 36 CYS HA . 17247 1 181 . 1 1 36 36 CYS HB2 H 1 3.090 0.003 . 2 . . . . 36 CYS HB2 . 17247 1 182 . 1 1 36 36 CYS HB3 H 1 3.013 0.008 . 2 . . . . 36 CYS HB3 . 17247 1 183 . 1 1 36 36 CYS N N 15 120.323 0.013 . 1 . . . . 36 CYS N . 17247 1 184 . 1 1 37 37 PRO HD2 H 1 3.803 0.001 . 2 . . . . 37 PRO HD2 . 17247 1 185 . 1 1 37 37 PRO HD3 H 1 3.625 0.001 . 2 . . . . 37 PRO HD3 . 17247 1 186 . 1 1 39 39 LYS HA H 1 4.288 0.000 . 1 . . . . 39 LYS HA . 17247 1 187 . 1 1 40 40 THR H H 1 8.088 0.003 . 1 . . . . 40 THR H . 17247 1 188 . 1 1 40 40 THR HA H 1 4.173 0.002 . 1 . . . . 40 THR HA . 17247 1 189 . 1 1 40 40 THR HB H 1 4.046 0.000 . 1 . . . . 40 THR HB . 17247 1 190 . 1 1 40 40 THR HG21 H 1 1.053 0.002 . 1 . . . . 40 THR MG . 17247 1 191 . 1 1 40 40 THR HG22 H 1 1.053 0.002 . 1 . . . . 40 THR MG . 17247 1 192 . 1 1 40 40 THR HG23 H 1 1.053 0.002 . 1 . . . . 40 THR MG . 17247 1 193 . 1 1 40 40 THR N N 15 115.451 0.028 . 1 . . . . 40 THR N . 17247 1 194 . 1 1 42 42 GLN H H 1 8.280 0.001 . 1 . . . . 42 GLN H . 17247 1 195 . 1 1 42 42 GLN HA H 1 4.497 0.002 . 1 . . . . 42 GLN HA . 17247 1 196 . 1 1 42 42 GLN HB2 H 1 1.967 0.000 . 2 . . . . 42 GLN HB2 . 17247 1 197 . 1 1 42 42 GLN HB3 H 1 1.802 0.000 . 2 . . . . 42 GLN HB3 . 17247 1 198 . 1 1 42 42 GLN HG2 H 1 2.236 0.000 . 1 . . . . 42 GLN HG2 . 17247 1 199 . 1 1 42 42 GLN HG3 H 1 2.236 0.000 . 1 . . . . 42 GLN HG3 . 17247 1 200 . 1 1 42 42 GLN N N 15 122.206 0.003 . 1 . . . . 42 GLN N . 17247 1 201 . 1 1 43 43 PRO HD2 H 1 3.586 0.000 . 2 . . . . 43 PRO HD2 . 17247 1 202 . 1 1 43 43 PRO HD3 H 1 3.508 0.000 . 2 . . . . 43 PRO HD3 . 17247 1 203 . 1 1 44 44 ASP H H 1 8.200 0.009 . 1 . . . . 44 ASP H . 17247 1 204 . 1 1 44 44 ASP HA H 1 4.342 0.008 . 1 . . . . 44 ASP HA . 17247 1 205 . 1 1 44 44 ASP HB2 H 1 2.365 0.005 . 1 . . . . 44 ASP HB2 . 17247 1 206 . 1 1 44 44 ASP HB3 H 1 2.365 0.005 . 1 . . . . 44 ASP HB3 . 17247 1 207 . 1 1 44 44 ASP N N 15 119.590 0.030 . 1 . . . . 44 ASP N . 17247 1 208 . 1 1 45 45 PHE H H 1 7.773 0.002 . 1 . . . . 45 PHE H . 17247 1 209 . 1 1 45 45 PHE HA H 1 4.559 0.004 . 1 . . . . 45 PHE HA . 17247 1 210 . 1 1 45 45 PHE HB2 H 1 2.570 0.000 . 1 . . . . 45 PHE HB2 . 17247 1 211 . 1 1 45 45 PHE HB3 H 1 2.570 0.000 . 1 . . . . 45 PHE HB3 . 17247 1 212 . 1 1 45 45 PHE HD1 H 1 7.026 0.000 . 1 . . . . 45 PHE HD1 . 17247 1 213 . 1 1 45 45 PHE HD2 H 1 7.026 0.000 . 1 . . . . 45 PHE HD2 . 17247 1 214 . 1 1 45 45 PHE N N 15 120.327 0.034 . 1 . . . . 45 PHE N . 17247 1 215 . 1 1 46 46 PRO HA H 1 4.221 0.001 . 1 . . . . 46 PRO HA . 17247 1 216 . 1 1 46 46 PRO HD2 H 1 3.470 0.000 . 2 . . . . 46 PRO HD2 . 17247 1 217 . 1 1 46 46 PRO HD3 H 1 3.124 0.000 . 2 . . . . 46 PRO HD3 . 17247 1 218 . 1 1 47 47 TRP H H 1 7.630 0.002 . 1 . . . . 47 TRP H . 17247 1 219 . 1 1 47 47 TRP HA H 1 4.508 0.005 . 1 . . . . 47 TRP HA . 17247 1 220 . 1 1 47 47 TRP HB2 H 1 3.062 0.002 . 1 . . . . 47 TRP HB2 . 17247 1 221 . 1 1 47 47 TRP HB3 H 1 3.062 0.002 . 1 . . . . 47 TRP HB3 . 17247 1 222 . 1 1 47 47 TRP N N 15 119.972 0.026 . 1 . . . . 47 TRP N . 17247 1 223 . 1 1 48 48 ILE H H 1 7.544 0.002 . 1 . . . . 48 ILE H . 17247 1 224 . 1 1 48 48 ILE HA H 1 3.953 0.001 . 1 . . . . 48 ILE HA . 17247 1 225 . 1 1 48 48 ILE HB H 1 1.548 0.005 . 1 . . . . 48 ILE HB . 17247 1 226 . 1 1 48 48 ILE HD11 H 1 0.776 0.127 . 1 . . . . 48 ILE MD . 17247 1 227 . 1 1 48 48 ILE HD12 H 1 0.776 0.127 . 1 . . . . 48 ILE MD . 17247 1 228 . 1 1 48 48 ILE HD13 H 1 0.776 0.127 . 1 . . . . 48 ILE MD . 17247 1 229 . 1 1 48 48 ILE HG12 H 1 0.605 0.001 . 1 . . . . 48 ILE HG12 . 17247 1 230 . 1 1 48 48 ILE HG13 H 1 0.605 0.001 . 1 . . . . 48 ILE HG13 . 17247 1 231 . 1 1 48 48 ILE N N 15 121.765 0.025 . 1 . . . . 48 ILE N . 17247 1 232 . 1 1 49 49 TRP H H 1 7.887 0.008 . 1 . . . . 49 TRP H . 17247 1 233 . 1 1 49 49 TRP HA H 1 4.478 0.004 . 1 . . . . 49 TRP HA . 17247 1 234 . 1 1 49 49 TRP HB2 H 1 3.112 0.006 . 2 . . . . 49 TRP HB2 . 17247 1 235 . 1 1 49 49 TRP HB3 H 1 3.026 0.005 . 2 . . . . 49 TRP HB3 . 17247 1 236 . 1 1 49 49 TRP HE3 H 1 7.420 0.002 . 1 . . . . 49 TRP HE3 . 17247 1 237 . 1 1 49 49 TRP N N 15 124.602 0.017 . 1 . . . . 49 TRP N . 17247 1 238 . 1 1 50 50 VAL H H 1 7.657 0.004 . 1 . . . . 50 VAL H . 17247 1 239 . 1 1 50 50 VAL HA H 1 3.823 0.005 . 1 . . . . 50 VAL HA . 17247 1 240 . 1 1 50 50 VAL HB H 1 1.813 0.002 . 1 . . . . 50 VAL HB . 17247 1 241 . 1 1 50 50 VAL HG11 H 1 0.722 0.008 . 1 . . . . 50 VAL MG1 . 17247 1 242 . 1 1 50 50 VAL HG12 H 1 0.722 0.008 . 1 . . . . 50 VAL MG1 . 17247 1 243 . 1 1 50 50 VAL HG13 H 1 0.722 0.008 . 1 . . . . 50 VAL MG1 . 17247 1 244 . 1 1 50 50 VAL HG21 H 1 0.722 0.008 . 1 . . . . 50 VAL MG2 . 17247 1 245 . 1 1 50 50 VAL HG22 H 1 0.722 0.008 . 1 . . . . 50 VAL MG2 . 17247 1 246 . 1 1 50 50 VAL HG23 H 1 0.722 0.008 . 1 . . . . 50 VAL MG2 . 17247 1 247 . 1 1 50 50 VAL N N 15 122.559 0.036 . 1 . . . . 50 VAL N . 17247 1 stop_ save_