data_17699 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17699 _Entry.Title ; SOLUTION NMR STRUCTURE OF THE S4S5 LINKER OF HERG POTASSIUM CHANNEL ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2011-06-13 _Entry.Accession_date 2011-06-13 _Entry.Last_release_date 2012-03-02 _Entry.Original_release_date 2012-03-02 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _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 C. Ng . A. . 17699 2 P. Kuchel . W. . 17699 3 J. Vandenberg . I. . 17699 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' . 17699 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID HERG . 17699 'MEMBRANE PROTEI' . 17699 S4S5 . 17699 'VOLTAGE-GATED POTASSIUM CHANNEL' . 17699 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 17699 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 212 17699 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2012-03-02 2011-06-13 original author . 17699 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2LE7 'BMRB Entry Tracking System' 17699 stop_ save_ ############### # Citations # ############### save_citations _Citation.Sf_category citations _Citation.Sf_framecode citations _Citation.Entry_ID 17699 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 22359612 _Citation.Full_citation . _Citation.Title 'The s4-s5 linker acts as a signal integrator for HERG k channel activation and deactivation gating.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'PLoS ONE' _Citation.Journal_name_full 'PloS one' _Citation.Journal_volume 7 _Citation.Journal_issue 2 _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 e31640 _Citation.Page_last . _Citation.Year 2012 _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 'Chai Ann' Ng . . . 17699 1 2 Matthew Perry . D. . 17699 1 3 Peter Tan . S. . 17699 1 4 Adam Hill . P. . 17699 1 5 Philip Kuchel . W. . 17699 1 6 Jamie Vandenberg . I. . 17699 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17699 _Assembly.ID 1 _Assembly.Name 'SOLUTION NMR STRUCTURE OF THE S4S5 LINKER OF HERG POTASSIUM CHANNEL' _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 'SOLUTION NMR STRUCTURE OF THE S4S5 LINKER OF HERG POTASSIUM CHANNEL' 1 $S4S5_Linker A . yes native no no . . . 17699 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_S4S5_Linker _Entity.Sf_category entity _Entity.Sf_framecode S4S5_Linker _Entity.Entry_ID 17699 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name S4S5_Linker _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 ; LVRVARKLDRYSEYGAAVLF ; _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 20 _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 2330.752 _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 2LE7 . "Solution Nmr Structure Of The S4s5 Linker Of Herg Potassium Channel" . . . . . 100.00 20 100.00 100.00 2.60e-03 . . . . 17699 1 2 no DBJ BAA37096 . "HERG [Homo sapiens]" . . . . . 100.00 1159 100.00 100.00 2.38e-03 . . . . 17699 1 3 no DBJ BAC03764 . "unnamed protein product [Homo sapiens]" . . . . . 100.00 905 100.00 100.00 2.27e-03 . . . . 17699 1 4 no DBJ BAG59132 . "unnamed protein product [Homo sapiens]" . . . . . 100.00 958 100.00 100.00 2.30e-03 . . . . 17699 1 5 no DBJ BAG60605 . "unnamed protein product [Homo sapiens]" . . . . . 100.00 835 100.00 100.00 2.23e-03 . . . . 17699 1 6 no EMBL CAA09232 . "ether-a-go-go-related protein [Homo sapiens]" . . . . . 100.00 1133 100.00 100.00 2.37e-03 . . . . 17699 1 7 no EMBL CAB09536 . "r-ERG [Rattus norvegicus]" . . . . . 100.00 1163 100.00 100.00 2.39e-03 . . . . 17699 1 8 no EMBL CAB64868 . "potassium channel [Canis lupus familiaris]" . . . . . 100.00 1158 100.00 100.00 2.38e-03 . . . . 17699 1 9 no EMBL CAB66135 . "HERG protein, partial [Gallus gallus]" . . . . . 100.00 526 100.00 100.00 2.32e-03 . . . . 17699 1 10 no EMBL CAC14797 . "erg3 protein [Mus musculus]" . . . . . 95.00 1195 100.00 100.00 1.77e-02 . . . . 17699 1 11 no GB AAA62473 . "putative potassium channel subunit [Homo sapiens]" . . . . . 100.00 1159 100.00 100.00 2.38e-03 . . . . 17699 1 12 no GB AAB87571 . "ERG B K+ channel isoform [Mus musculus]" . . . . . 100.00 820 100.00 100.00 2.22e-03 . . . . 17699 1 13 no GB AAB94741 . "potassium channel [Rattus norvegicus]" . . . . . 95.00 1195 100.00 100.00 1.77e-02 . . . . 17699 1 14 no GB AAB94742 . "potassium channel [Rattus norvegicus]" . . . . . 100.00 950 100.00 100.00 2.29e-03 . . . . 17699 1 15 no GB AAC48722 . "potassium channel protein ERG, partial [Canis lupus familiaris]" . . . . . 100.00 160 100.00 100.00 3.07e-03 . . . . 17699 1 16 no REF NP_000229 . "potassium voltage-gated channel subfamily H member 2 isoform a [Homo sapiens]" . . . . . 100.00 1159 100.00 100.00 2.38e-03 . . . . 17699 1 17 no REF NP_001003145 . "potassium voltage-gated channel subfamily H member 2 [Canis lupus familiaris]" . . . . . 100.00 1158 100.00 100.00 2.38e-03 . . . . 17699 1 18 no REF NP_001032801 . "potassium voltage-gated channel subfamily H member 6 [Mus musculus]" . . . . . 100.00 950 100.00 100.00 2.29e-03 . . . . 17699 1 19 no REF NP_001036187 . "microtubule-associated protein 4 [Danio rerio]" . . . . . 100.00 1253 100.00 100.00 2.41e-03 . . . . 17699 1 20 no REF NP_001092571 . "potassium voltage-gated channel subfamily H member 2 [Bos taurus]" . . . . . 100.00 849 100.00 100.00 2.37e-03 . . . . 17699 1 21 no SP O08703 . "RecName: Full=Potassium voltage-gated channel subfamily H member 2; AltName: Full=Ether-a-go-go-related gene potassium channel " . . . . . 100.00 162 100.00 100.00 3.04e-03 . . . . 17699 1 22 no SP O08962 . "RecName: Full=Potassium voltage-gated channel subfamily H member 2; AltName: Full=Ether-a-go-go-related gene potassium channel " . . . . . 100.00 1163 100.00 100.00 2.39e-03 . . . . 17699 1 23 no SP O35219 . "RecName: Full=Potassium voltage-gated channel subfamily H member 2; AltName: Full=Ether-a-go-go-related gene potassium channel " . . . . . 100.00 1162 100.00 100.00 2.39e-03 . . . . 17699 1 24 no SP O54852 . "RecName: Full=Potassium voltage-gated channel subfamily H member 7; AltName: Full=Ether-a-go-go-related gene potassium channel " . . . . . 95.00 1195 100.00 100.00 1.77e-02 . . . . 17699 1 25 no SP O54853 . "RecName: Full=Potassium voltage-gated channel subfamily H member 6; AltName: Full=Ether-a-go-go-related gene potassium channel " . . . . . 100.00 950 100.00 100.00 2.29e-03 . . . . 17699 1 26 no TPG DAA18406 . "TPA: potassium voltage-gated channel, subfamily H (eag-related), member 6 isoform 1 [Bos taurus]" . . . . . 100.00 958 100.00 100.00 2.30e-03 . . . . 17699 1 27 no TPG DAA18407 . "TPA: potassium voltage-gated channel, subfamily H (eag-related), member 6 isoform 2 [Bos taurus]" . . . . . 100.00 905 100.00 100.00 2.27e-03 . . . . 17699 1 28 no TPG DAA30311 . "TPA: voltage-gated potassium channel, subfamily H, member 2 [Bos taurus]" . . . . . 100.00 783 100.00 100.00 2.48e-03 . . . . 17699 1 29 no TPG DAA32713 . "TPA: potassium voltage-gated channel, subfamily H (eag-related), member 7 [Bos taurus]" . . . . . 95.00 1197 100.00 100.00 1.77e-02 . . . . 17699 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 1 532 LEU . 17699 1 2 533 VAL . 17699 1 3 534 ARG . 17699 1 4 535 VAL . 17699 1 5 536 ALA . 17699 1 6 537 ARG . 17699 1 7 538 LYS . 17699 1 8 539 LEU . 17699 1 9 540 ASP . 17699 1 10 541 ARG . 17699 1 11 542 TYR . 17699 1 12 543 SER . 17699 1 13 544 GLU . 17699 1 14 545 TYR . 17699 1 15 546 GLY . 17699 1 16 547 ALA . 17699 1 17 548 ALA . 17699 1 18 549 VAL . 17699 1 19 550 LEU . 17699 1 20 551 PHE . 17699 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 . LEU 1 1 17699 1 . VAL 2 2 17699 1 . ARG 3 3 17699 1 . VAL 4 4 17699 1 . ALA 5 5 17699 1 . ARG 6 6 17699 1 . LYS 7 7 17699 1 . LEU 8 8 17699 1 . ASP 9 9 17699 1 . ARG 10 10 17699 1 . TYR 11 11 17699 1 . SER 12 12 17699 1 . GLU 13 13 17699 1 . TYR 14 14 17699 1 . GLY 15 15 17699 1 . ALA 16 16 17699 1 . ALA 17 17 17699 1 . VAL 18 18 17699 1 . LEU 19 19 17699 1 . PHE 20 20 17699 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 17699 _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 $S4S5_Linker . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 17699 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 17699 _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 $S4S5_Linker . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 17699 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample _Sample.Sf_category sample _Sample.Sf_framecode sample _Sample.Entry_ID 17699 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '90/10 H2O/D20(V/V), 100mM DPC' _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 DPC {U-2H] . . . . . . 100 . . mM . . . . 17699 1 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 17699 1 3 D2O 'natural abundance' . . . . . . 10 . . % . . . . 17699 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 17699 _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 6.6 . pH 17699 1 pressure 1 . atm 17699 1 temperature 300 . K 17699 1 stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 17699 _Software.ID 1 _Software.Name CYANA _Software.Version 3.0 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 17699 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'geometry optimization' 17699 1 'structure solution' 17699 1 stop_ save_ save_AMBER _Software.Sf_category software _Software.Sf_framecode AMBER _Software.Entry_ID 17699 _Software.ID 2 _Software.Name AMBER _Software.Version 11 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollm' . . 17699 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 17699 2 stop_ save_ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 17699 _Software.ID 3 _Software.Name XEASY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bartels et al.' . . 17699 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 17699 3 'data analysis' 17699 3 'peak picking' 17699 3 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 17699 _Software.ID 4 _Software.Name TOPSPIN _Software.Version 3 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 17699 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 17699 4 processing 17699 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 17699 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer BRUKER _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 17699 _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 . 800 . 1 $citations 17699 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 17699 _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 NOESY' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17699 1 2 '2D TOCSY' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17699 1 stop_ save_ save_NMR_spectrometer_expt _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt _NMR_spec_expt.Entry_ID 17699 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name . _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_1 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . 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 17699 _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 water protons . . . . ppm 4.7731 internal direct 1 . . . . . . . . . 17699 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 17699 _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 0.02 _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 NOESY' . . . 17699 1 2 '2D TOCSY' . . . 17699 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 LEU HA H 1 4.038 0.020 . 1 . . . A 532 LEU HA . 17699 1 2 . 1 1 1 1 LEU HG H 1 1.506 0.020 . 1 . . . A 532 LEU HG . 17699 1 3 . 1 1 1 1 LEU HD11 H 1 0.904 0.020 . 2 . . . A 532 LEU HD11 . 17699 1 4 . 1 1 1 1 LEU HD12 H 1 0.904 0.020 . 2 . . . A 532 LEU HD12 . 17699 1 5 . 1 1 1 1 LEU HD13 H 1 0.904 0.020 . 2 . . . A 532 LEU HD13 . 17699 1 6 . 1 1 1 1 LEU HD21 H 1 0.949 0.020 . 2 . . . A 532 LEU HD21 . 17699 1 7 . 1 1 1 1 LEU HD22 H 1 0.949 0.020 . 2 . . . A 532 LEU HD22 . 17699 1 8 . 1 1 1 1 LEU HD23 H 1 0.949 0.020 . 2 . . . A 532 LEU HD23 . 17699 1 9 . 1 1 1 1 LEU H H 1 7.990 0.020 . 1 . . . A 532 LEU H1 . 17699 1 10 . 1 1 2 2 VAL H H 1 8.690 0.020 . 1 . . . A 533 VAL H . 17699 1 11 . 1 1 2 2 VAL HA H 1 4.157 0.020 . 1 . . . A 533 VAL HA . 17699 1 12 . 1 1 2 2 VAL HB H 1 2.111 0.020 . 1 . . . A 533 VAL HB . 17699 1 13 . 1 1 2 2 VAL HG11 H 1 0.965 0.020 . 2 . . . A 533 VAL HG11 . 17699 1 14 . 1 1 2 2 VAL HG12 H 1 0.965 0.020 . 2 . . . A 533 VAL HG12 . 17699 1 15 . 1 1 2 2 VAL HG13 H 1 0.965 0.020 . 2 . . . A 533 VAL HG13 . 17699 1 16 . 1 1 2 2 VAL HG21 H 1 0.996 0.020 . 2 . . . A 533 VAL HG21 . 17699 1 17 . 1 1 2 2 VAL HG22 H 1 0.996 0.020 . 2 . . . A 533 VAL HG22 . 17699 1 18 . 1 1 2 2 VAL HG23 H 1 0.996 0.020 . 2 . . . A 533 VAL HG23 . 17699 1 19 . 1 1 3 3 ARG H H 1 8.630 0.020 . 1 . . . A 534 ARG H . 17699 1 20 . 1 1 3 3 ARG HA H 1 4.346 0.020 . 1 . . . A 534 ARG HA . 17699 1 21 . 1 1 3 3 ARG HB3 H 1 1.940 0.020 . 1 . . . A 534 ARG HB3 . 17699 1 22 . 1 1 3 3 ARG HD3 H 1 3.216 0.020 . 1 . . . A 534 ARG HD3 . 17699 1 23 . 1 1 3 3 ARG HE H 1 7.426 0.020 . 1 . . . A 534 ARG HE . 17699 1 24 . 1 1 4 4 VAL H H 1 8.244 0.020 . 1 . . . A 535 VAL H . 17699 1 25 . 1 1 4 4 VAL HA H 1 4.070 0.020 . 1 . . . A 535 VAL HA . 17699 1 26 . 1 1 4 4 VAL HB H 1 2.116 0.020 . 1 . . . A 535 VAL HB . 17699 1 27 . 1 1 4 4 VAL HG21 H 1 0.970 0.020 . 1 . . . A 535 VAL HG21 . 17699 1 28 . 1 1 4 4 VAL HG22 H 1 0.970 0.020 . 1 . . . A 535 VAL HG22 . 17699 1 29 . 1 1 4 4 VAL HG23 H 1 0.970 0.020 . 1 . . . A 535 VAL HG23 . 17699 1 30 . 1 1 5 5 ALA H H 1 8.435 0.020 . 1 . . . A 536 ALA H . 17699 1 31 . 1 1 5 5 ALA HA H 1 4.264 0.020 . 1 . . . A 536 ALA HA . 17699 1 32 . 1 1 5 5 ALA HB1 H 1 1.426 0.020 . 1 . . . A 536 ALA HB1 . 17699 1 33 . 1 1 5 5 ALA HB2 H 1 1.426 0.020 . 1 . . . A 536 ALA HB2 . 17699 1 34 . 1 1 5 5 ALA HB3 H 1 1.426 0.020 . 1 . . . A 536 ALA HB3 . 17699 1 35 . 1 1 6 6 ARG H H 1 8.264 0.020 . 1 . . . A 537 ARG H . 17699 1 36 . 1 1 6 6 ARG HA H 1 4.347 0.020 . 1 . . . A 537 ARG HA . 17699 1 37 . 1 1 6 6 ARG HB2 H 1 1.843 0.020 . 2 . . . A 537 ARG HB2 . 17699 1 38 . 1 1 6 6 ARG HB3 H 1 1.944 0.020 . 2 . . . A 537 ARG HB3 . 17699 1 39 . 1 1 6 6 ARG HG2 H 1 1.700 0.020 . 1 . . . A 537 ARG HG2 . 17699 1 40 . 1 1 6 6 ARG HD3 H 1 3.227 0.020 . 1 . . . A 537 ARG HD3 . 17699 1 41 . 1 1 6 6 ARG HE H 1 7.598 0.020 . 1 . . . A 537 ARG HE . 17699 1 42 . 1 1 7 7 LYS H H 1 8.377 0.020 . 1 . . . A 538 LYS H . 17699 1 43 . 1 1 7 7 LYS HA H 1 4.349 0.020 . 1 . . . A 538 LYS HA . 17699 1 44 . 1 1 7 7 LYS HB2 H 1 1.716 0.020 . 2 . . . A 538 LYS HB2 . 17699 1 45 . 1 1 7 7 LYS HB3 H 1 1.792 0.020 . 2 . . . A 538 LYS HB3 . 17699 1 46 . 1 1 7 7 LYS HG2 H 1 1.437 0.020 . 2 . . . A 538 LYS HG2 . 17699 1 47 . 1 1 7 7 LYS HG3 H 1 1.532 0.020 . 2 . . . A 538 LYS HG3 . 17699 1 48 . 1 1 8 8 LEU H H 1 8.136 0.020 . 1 . . . A 539 LEU H . 17699 1 49 . 1 1 8 8 LEU HA H 1 4.188 0.020 . 1 . . . A 539 LEU HA . 17699 1 50 . 1 1 8 8 LEU HB3 H 1 1.505 0.020 . 1 . . . A 539 LEU HB3 . 17699 1 51 . 1 1 8 8 LEU HG H 1 1.317 0.020 . 1 . . . A 539 LEU HG . 17699 1 52 . 1 1 8 8 LEU HD11 H 1 0.790 0.020 . 2 . . . A 539 LEU HD11 . 17699 1 53 . 1 1 8 8 LEU HD12 H 1 0.790 0.020 . 2 . . . A 539 LEU HD12 . 17699 1 54 . 1 1 8 8 LEU HD13 H 1 0.790 0.020 . 2 . . . A 539 LEU HD13 . 17699 1 55 . 1 1 8 8 LEU HD21 H 1 0.869 0.020 . 2 . . . A 539 LEU HD21 . 17699 1 56 . 1 1 8 8 LEU HD22 H 1 0.869 0.020 . 2 . . . A 539 LEU HD22 . 17699 1 57 . 1 1 8 8 LEU HD23 H 1 0.869 0.020 . 2 . . . A 539 LEU HD23 . 17699 1 58 . 1 1 9 9 ASP H H 1 8.037 0.020 . 1 . . . A 540 ASP H . 17699 1 59 . 1 1 9 9 ASP HA H 1 4.433 0.020 . 1 . . . A 540 ASP HA . 17699 1 60 . 1 1 9 9 ASP HB2 H 1 2.750 0.020 . 2 . . . A 540 ASP HB2 . 17699 1 61 . 1 1 9 9 ASP HB3 H 1 2.779 0.020 . 2 . . . A 540 ASP HB3 . 17699 1 62 . 1 1 10 10 ARG H H 1 8.127 0.020 . 1 . . . A 541 ARG H . 17699 1 63 . 1 1 10 10 ARG HA H 1 4.166 0.020 . 1 . . . A 541 ARG HA . 17699 1 64 . 1 1 10 10 ARG HB2 H 1 1.638 0.020 . 2 . . . A 541 ARG HB2 . 17699 1 65 . 1 1 10 10 ARG HB3 H 1 1.737 0.020 . 2 . . . A 541 ARG HB3 . 17699 1 66 . 1 1 10 10 ARG HG2 H 1 1.362 0.020 . 2 . . . A 541 ARG HG2 . 17699 1 67 . 1 1 10 10 ARG HG3 H 1 1.412 0.020 . 2 . . . A 541 ARG HG3 . 17699 1 68 . 1 1 10 10 ARG HD2 H 1 3.100 0.020 . 2 . . . A 541 ARG HD2 . 17699 1 69 . 1 1 10 10 ARG HD3 H 1 3.143 0.020 . 2 . . . A 541 ARG HD3 . 17699 1 70 . 1 1 10 10 ARG HE H 1 7.309 0.020 . 1 . . . A 541 ARG HE . 17699 1 71 . 1 1 11 11 TYR H H 1 8.032 0.020 . 1 . . . A 542 TYR H . 17699 1 72 . 1 1 11 11 TYR HA H 1 4.532 0.020 . 1 . . . A 542 TYR HA . 17699 1 73 . 1 1 11 11 TYR HB2 H 1 3.043 0.020 . 2 . . . A 542 TYR HB2 . 17699 1 74 . 1 1 11 11 TYR HB3 H 1 3.224 0.020 . 2 . . . A 542 TYR HB3 . 17699 1 75 . 1 1 11 11 TYR HD1 H 1 7.069 0.020 . 1 . . . A 542 TYR HD1 . 17699 1 76 . 1 1 11 11 TYR HE1 H 1 6.818 0.020 . 1 . . . A 542 TYR HE1 . 17699 1 77 . 1 1 12 12 SER H H 1 8.329 0.020 . 1 . . . A 543 SER H . 17699 1 78 . 1 1 12 12 SER HA H 1 4.163 0.020 . 1 . . . A 543 SER HA . 17699 1 79 . 1 1 12 12 SER HB2 H 1 3.926 0.020 . 2 . . . A 543 SER HB2 . 17699 1 80 . 1 1 12 12 SER HB3 H 1 4.005 0.020 . 2 . . . A 543 SER HB3 . 17699 1 81 . 1 1 13 13 GLU H H 1 8.265 0.020 . 1 . . . A 544 GLU H . 17699 1 82 . 1 1 13 13 GLU HA H 1 4.132 0.020 . 1 . . . A 544 GLU HA . 17699 1 83 . 1 1 13 13 GLU HB2 H 1 2.033 0.020 . 2 . . . A 544 GLU HB2 . 17699 1 84 . 1 1 13 13 GLU HB3 H 1 2.088 0.020 . 2 . . . A 544 GLU HB3 . 17699 1 85 . 1 1 13 13 GLU HG2 H 1 2.200 0.020 . 2 . . . A 544 GLU HG2 . 17699 1 86 . 1 1 13 13 GLU HG3 H 1 2.325 0.020 . 2 . . . A 544 GLU HG3 . 17699 1 87 . 1 1 14 14 TYR H H 1 7.910 0.020 . 1 . . . A 545 TYR H . 17699 1 88 . 1 1 14 14 TYR HA H 1 4.414 0.020 . 1 . . . A 545 TYR HA . 17699 1 89 . 1 1 14 14 TYR HB2 H 1 3.129 0.020 . 2 . . . A 545 TYR HB2 . 17699 1 90 . 1 1 14 14 TYR HB3 H 1 3.200 0.020 . 2 . . . A 545 TYR HB3 . 17699 1 91 . 1 1 14 14 TYR HD2 H 1 7.109 0.020 . 1 . . . A 545 TYR HD2 . 17699 1 92 . 1 1 14 14 TYR HE2 H 1 6.800 0.020 . 1 . . . A 545 TYR HE2 . 17699 1 93 . 1 1 15 15 GLY H H 1 8.464 0.020 . 1 . . . A 546 GLY H . 17699 1 94 . 1 1 15 15 GLY HA2 H 1 3.745 0.020 . 1 . . . A 546 GLY HA2 . 17699 1 95 . 1 1 15 15 GLY HA3 H 1 3.745 0.020 . 1 . . . A 546 GLY HA3 . 17699 1 96 . 1 1 16 16 ALA H H 1 8.457 0.020 . 1 . . . A 547 ALA H . 17699 1 97 . 1 1 16 16 ALA HA H 1 4.076 0.020 . 1 . . . A 547 ALA HA . 17699 1 98 . 1 1 16 16 ALA HB1 H 1 1.597 0.020 . 1 . . . A 547 ALA HB1 . 17699 1 99 . 1 1 16 16 ALA HB2 H 1 1.597 0.020 . 1 . . . A 547 ALA HB2 . 17699 1 100 . 1 1 16 16 ALA HB3 H 1 1.597 0.020 . 1 . . . A 547 ALA HB3 . 17699 1 101 . 1 1 17 17 ALA H H 1 7.873 0.020 . 1 . . . A 548 ALA H . 17699 1 102 . 1 1 17 17 ALA HA H 1 4.152 0.020 . 1 . . . A 548 ALA HA . 17699 1 103 . 1 1 17 17 ALA HB1 H 1 1.535 0.020 . 1 . . . A 548 ALA HB1 . 17699 1 104 . 1 1 17 17 ALA HB2 H 1 1.535 0.020 . 1 . . . A 548 ALA HB2 . 17699 1 105 . 1 1 17 17 ALA HB3 H 1 1.535 0.020 . 1 . . . A 548 ALA HB3 . 17699 1 106 . 1 1 18 18 VAL H H 1 7.678 0.020 . 1 . . . A 549 VAL H . 17699 1 107 . 1 1 18 18 VAL HA H 1 3.831 0.020 . 1 . . . A 549 VAL HA . 17699 1 108 . 1 1 18 18 VAL HB H 1 2.091 0.020 . 1 . . . A 549 VAL HB . 17699 1 109 . 1 1 18 18 VAL HG11 H 1 0.902 0.020 . 2 . . . A 549 VAL HG11 . 17699 1 110 . 1 1 18 18 VAL HG12 H 1 0.902 0.020 . 2 . . . A 549 VAL HG12 . 17699 1 111 . 1 1 18 18 VAL HG13 H 1 0.902 0.020 . 2 . . . A 549 VAL HG13 . 17699 1 112 . 1 1 18 18 VAL HG21 H 1 0.946 0.020 . 2 . . . A 549 VAL HG21 . 17699 1 113 . 1 1 18 18 VAL HG22 H 1 0.946 0.020 . 2 . . . A 549 VAL HG22 . 17699 1 114 . 1 1 18 18 VAL HG23 H 1 0.946 0.020 . 2 . . . A 549 VAL HG23 . 17699 1 115 . 1 1 19 19 LEU H H 1 7.737 0.020 . 1 . . . A 550 LEU H . 17699 1 116 . 1 1 19 19 LEU HA H 1 4.016 0.020 . 1 . . . A 550 LEU HA . 17699 1 117 . 1 1 19 19 LEU HB3 H 1 1.439 0.020 . 1 . . . A 550 LEU HB3 . 17699 1 118 . 1 1 19 19 LEU HG H 1 1.357 0.020 . 1 . . . A 550 LEU HG . 17699 1 119 . 1 1 19 19 LEU HD11 H 1 0.715 0.020 . 2 . . . A 550 LEU HD11 . 17699 1 120 . 1 1 19 19 LEU HD12 H 1 0.715 0.020 . 2 . . . A 550 LEU HD12 . 17699 1 121 . 1 1 19 19 LEU HD13 H 1 0.715 0.020 . 2 . . . A 550 LEU HD13 . 17699 1 122 . 1 1 19 19 LEU HD21 H 1 0.769 0.020 . 2 . . . A 550 LEU HD21 . 17699 1 123 . 1 1 19 19 LEU HD22 H 1 0.769 0.020 . 2 . . . A 550 LEU HD22 . 17699 1 124 . 1 1 19 19 LEU HD23 H 1 0.769 0.020 . 2 . . . A 550 LEU HD23 . 17699 1 125 . 1 1 20 20 PHE H H 1 7.812 0.020 . 1 . . . A 551 PHE H . 17699 1 126 . 1 1 20 20 PHE HA H 1 4.728 0.020 . 1 . . . A 551 PHE HA . 17699 1 127 . 1 1 20 20 PHE HB2 H 1 3.019 0.020 . 2 . . . A 551 PHE HB2 . 17699 1 128 . 1 1 20 20 PHE HB3 H 1 3.380 0.020 . 2 . . . A 551 PHE HB3 . 17699 1 stop_ save_