data_30795 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30795 _Entry.Title ; SARS-CoV-2 Envelope Protein Transmembrane Domain: Pentameric Structure Determined by Solid-State NMR ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-09-11 _Entry.Accession_date 2020-09-11 _Entry.Last_release_date 2020-09-22 _Entry.Original_release_date 2020-09-22 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.6.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLID-STATE NMR' _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _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.ORCID _Entry_author.Entry_ID 1 V. Mandala V. S. . . 30795 2 M. Hong M. . . . 30795 3 M. McKay M. J. . . 30795 4 A. Shcherbakov A. S. . . 30795 5 A. Dregni A. J. . . 30795 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'Pentameric Ion Channel' . 30795 'Transmembrane Domain' . 30795 'VIRAL PROTEIN' . 30795 Viroporin . 30795 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30795 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 133 30795 '15N chemical shifts' 28 30795 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 . . 2020-09-28 . original BMRB . 30795 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 7K3G 'BMRB Entry Tracking System' 30795 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30795 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Structure and Drug Binding of the SARS-CoV-2 Envelope Protein in Phospholipid Bilayers ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD 0353 _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 . _Citation.Page_last . _Citation.Year . _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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 V. Mandala V. S. . . 30795 1 2 M. Hong M. . . . 30795 1 3 M. McKay M. J. . . 30795 1 4 A. Shcherbakov A. S. . . 30795 1 5 A. Dregni A. J. . . 30795 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30795 _Assembly.ID 1 _Assembly.Name 'Envelope small membrane protein' _Assembly.BMRB_code . _Assembly.Number_of_components . _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 unit_1 1 $entity_1 A A yes . . . . . . 30795 1 2 unit_2 1 $entity_1 B B yes . . . . . . 30795 1 3 unit_3 1 $entity_1 C C yes . . . . . . 30795 1 4 unit_4 1 $entity_1 D D yes . . . . . . 30795 1 5 unit_5 1 $entity_1 E E yes . . . . . . 30795 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30795 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A,B,C,D,E _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; ETGTLIVNSVLLFLAFVVFL LVTLAILTALR ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 31 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3362.115 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'sM protein' common 30795 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 8 GLU . 30795 1 2 9 THR . 30795 1 3 10 GLY . 30795 1 4 11 THR . 30795 1 5 12 LEU . 30795 1 6 13 ILE . 30795 1 7 14 VAL . 30795 1 8 15 ASN . 30795 1 9 16 SER . 30795 1 10 17 VAL . 30795 1 11 18 LEU . 30795 1 12 19 LEU . 30795 1 13 20 PHE . 30795 1 14 21 LEU . 30795 1 15 22 ALA . 30795 1 16 23 PHE . 30795 1 17 24 VAL . 30795 1 18 25 VAL . 30795 1 19 26 PHE . 30795 1 20 27 LEU . 30795 1 21 28 LEU . 30795 1 22 29 VAL . 30795 1 23 30 THR . 30795 1 24 31 LEU . 30795 1 25 32 ALA . 30795 1 26 33 ILE . 30795 1 27 34 LEU . 30795 1 28 35 THR . 30795 1 29 36 ALA . 30795 1 30 37 LEU . 30795 1 31 38 ARG . 30795 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 30795 1 . THR 2 2 30795 1 . GLY 3 3 30795 1 . THR 4 4 30795 1 . LEU 5 5 30795 1 . ILE 6 6 30795 1 . VAL 7 7 30795 1 . ASN 8 8 30795 1 . SER 9 9 30795 1 . VAL 10 10 30795 1 . LEU 11 11 30795 1 . LEU 12 12 30795 1 . PHE 13 13 30795 1 . LEU 14 14 30795 1 . ALA 15 15 30795 1 . PHE 16 16 30795 1 . VAL 17 17 30795 1 . VAL 18 18 30795 1 . PHE 19 19 30795 1 . LEU 20 20 30795 1 . LEU 21 21 30795 1 . VAL 22 22 30795 1 . THR 23 23 30795 1 . LEU 24 24 30795 1 . ALA 25 25 30795 1 . ILE 26 26 30795 1 . LEU 27 27 30795 1 . THR 28 28 30795 1 . ALA 29 29 30795 1 . LEU 30 30 30795 1 . ARG 31 31 30795 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 30795 _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.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.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 2697049 organism . 'Severe acute respiratory syndrome coronavirus 2' 2019-nCoV . . Viruses . Betacoronavirus HCoV-SARS 2019-nCoV . . . . . . . . . . 'E, 4' . 30795 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 30795 _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_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.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli BL21(DE3)' . . 469008 . . BL21(DE3) . . . . . . . . . 30795 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30795 _Sample.ID 1 _Sample.Name . _Sample.Type membrane _Sample.Sub_type . _Sample.Details ; 0.1 mg/uL [U-13C; U-15N] SARS-CoV-2 Envelope Protein Transmembrane Domain, 0.23 mg/uL POPC, 0.1 mg/uL POPE, 0.08 mg/uL bovine PI, 0.04 mg/uL POPS, 0.04 mg/uL Cholesterol, aqueous buffer. ; _Sample.Aggregate_sample_number . _Sample.Solvent_system 'aqueous buffer' _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 'SARS-CoV-2 Envelope Protein Transmembrane Domain' '[U-13C; U-15N]' . . 1 $entity_1 . . 0.1 . . mg/uL . . . . 30795 1 2 POPC 'natural abundance' . . . . . . 0.23 . . mg/uL . . . . 30795 1 3 POPE 'natural abundance' . . . . . . 0.1 . . mg/uL . . . . 30795 1 4 'bovine PI' 'natural abundance' . . . . . . 0.08 . . mg/uL . . . . 30795 1 5 POPS 'natural abundance' . . . . . . 0.04 . . mg/uL . . . . 30795 1 6 Cholesterol 'natural abundance' . . . . . . 0.04 . . mg/uL . . . . 30795 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 30795 _Sample.ID 2 _Sample.Name . _Sample.Type membrane _Sample.Sub_type . _Sample.Details ; 0.1 mg/uL [U-13C; U-15N] SARS-CoV-2 Envelope Protein Transmembrane Domain, 0.1 mg/uL [4-19F-Phe] fluoro SARS-CoV-2 Envelope Protein Transmembrane Domain, 0.23 mg/uL POPC, 0.1 mg/uL POPE, 0.08 mg/uL bovine PI, 0.04 mg/uL POPS, 0.04 mg/uL Cholesterol, aqueous buffer. ; _Sample.Aggregate_sample_number . _Sample.Solvent_system 'aqueous buffer' _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 'SARS-CoV-2 Envelope Protein Transmembrane Domain' '[U-13C; U-15N]' . . 1 $entity_1 . . 0.1 . . mg/uL . . . . 30795 2 2 POPC 'natural abundance' . . . . . . 0.23 . . mg/uL . . . . 30795 2 3 POPE 'natural abundance' . . . . . . 0.1 . . mg/uL . . . . 30795 2 4 'bovine PI' 'natural abundance' . . . . . . 0.08 . . mg/uL . . . . 30795 2 5 POPS 'natural abundance' . . . . . . 0.04 . . mg/uL . . . . 30795 2 6 Cholesterol 'natural abundance' . . . . . . 0.04 . . mg/uL . . . . 30795 2 7 'fluoro SARS-CoV-2 Envelope Protein Transmembrane Domain' [4-19F-Phe] . . 1 $entity_1 . . 0.1 . . mg/uL . . . . 30795 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 30795 _Sample.ID 3 _Sample.Name . _Sample.Type membrane _Sample.Sub_type . _Sample.Details ; 0.1 mg/uL [U-15N] 15N SARS-CoV-2 Envelope Protein Transmembrane Domain, 0.1 mg/uL [U-13C] 13C SARS-CoV-2 Envelope Protein Transmembrane Domain, 0.23 mg/uL POPC, 0.1 mg/uL POPE, 0.08 mg/uL bovine PI, 0.04 mg/uL POPS, 0.04 mg/uL Cholesterol, aqueous buffer. ; _Sample.Aggregate_sample_number . _Sample.Solvent_system 'aqueous buffer' _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 POPC 'natural abundance' . . . . . . 0.23 . . mg/uL . . . . 30795 3 2 POPE 'natural abundance' . . . . . . 0.1 . . mg/uL . . . . 30795 3 3 'bovine PI' 'natural abundance' . . . . . . 0.08 . . mg/uL . . . . 30795 3 4 POPS 'natural abundance' . . . . . . 0.04 . . mg/uL . . . . 30795 3 5 Cholesterol 'natural abundance' . . . . . . 0.04 . . mg/uL . . . . 30795 3 6 '15N SARS-CoV-2 Envelope Protein Transmembrane Domain' [U-15N] . . 1 $entity_1 . . 0.1 . . mg/uL . . . . 30795 3 7 '13C SARS-CoV-2 Envelope Protein Transmembrane Domain' [U-13C] . . 1 $entity_1 . . 0.1 . . mg/uL . . . . 30795 3 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 30795 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _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' 20 . mM 30795 1 pH 7.5 0.2 pH 30795 1 pressure 1 . atm 30795 1 temperature 293 . K 30795 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30795 _Software.ID 1 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID NMRFAM . . 30795 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 30795 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30795 _Software.ID 2 _Software.Type . _Software.Name TopSpin _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 30795 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . processing 30795 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30795 _Software.ID 3 _Software.Type . _Software.Name 'X-PLOR NIH' _Software.Version 2.47 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 30795 3 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . refinement 30795 3 . 'structure calculation' 30795 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 30795 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 30795 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE II' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_3 _NMR_spectrometer.Entry_ID 30795 _NMR_spectrometer.ID 3 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III HD' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 60 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 30795 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . 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 NMR_spectrometer_1 Bruker 'AVANCE NEO' . 900 . . . 30795 1 2 NMR_spectrometer_2 Bruker 'AVANCE II' . 800 . . . 30795 1 3 NMR_spectrometer_3 Bruker 'AVANCE III HD' . 60 . . . 30795 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 30795 _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 CC CORD' no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30795 1 2 '2D NCA/NCO SPEC-CP' no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30795 1 3 '3D NCACX/NCOCX/CONCA' no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30795 1 4 '1D/2D 13C-19F REDOR' no . . . . . . . . . . 2 $sample_2 anisotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . 30795 1 5 '2D 13C-19F SPEC-CP' no . . . . . . . . . . 2 $sample_2 anisotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . 30795 1 6 '2D NHHC' no . . . . . . . . . . 3 $sample_3 anisotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30795 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 30795 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl carbons' . . . . ppm 0 external direct 1.0 . . . . . 30795 1 N 15 'liquid anhydrous ammonia' nitrogen . . . . ppm 0 external direct 1.0 . . . . . 30795 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 30795 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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 CC CORD' . . . 30795 1 2 '2D NCA/NCO SPEC-CP' . . . 30795 1 3 '3D NCACX/NCOCX/CONCA' . . . 30795 1 4 '1D/2D 13C-19F REDOR' . . . 30795 1 5 '2D 13C-19F SPEC-CP' . . . 30795 1 6 '2D NHHC' . . . 30795 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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.Ambiguity_set_ID _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 2 2 THR CA C 13 63.56 0.000 . . . . . . A 9 THR CA . 30795 1 2 . 1 . 1 2 2 THR CB C 13 69.18 0.000 . . . . . . A 9 THR CB . 30795 1 3 . 1 . 1 3 3 GLY C C 13 174.71 0.000 . . . . . . A 10 GLY C . 30795 1 4 . 1 . 1 3 3 GLY CA C 13 46.78 0.042 . . . . . . A 10 GLY CA . 30795 1 5 . 1 . 1 3 3 GLY N N 15 110.69 0.000 . . . . . . A 10 GLY N . 30795 1 6 . 1 . 1 4 4 THR C C 13 175.42 0.000 . . . . . . A 11 THR C . 30795 1 7 . 1 . 1 4 4 THR CA C 13 64.47 0.179 . . . . . . A 11 THR CA . 30795 1 8 . 1 . 1 4 4 THR CB C 13 68.42 0.016 . . . . . . A 11 THR CB . 30795 1 9 . 1 . 1 4 4 THR CG2 C 13 22.41 0.000 . . . . . . A 11 THR CG2 . 30795 1 10 . 1 . 1 6 6 ILE C C 13 177.16 0.093 . . . . . . A 13 ILE C . 30795 1 11 . 1 . 1 6 6 ILE CA C 13 64.17 0.112 . . . . . . A 13 ILE CA . 30795 1 12 . 1 . 1 6 6 ILE CB C 13 37.41 0.045 . . . . . . A 13 ILE CB . 30795 1 13 . 1 . 1 6 6 ILE CG1 C 13 29.05 0.014 . . . . . . A 13 ILE CG1 . 30795 1 14 . 1 . 1 6 6 ILE CG2 C 13 17.89 0.000 . . . . . . A 13 ILE CG2 . 30795 1 15 . 1 . 1 6 6 ILE CD1 C 13 12.93 0.001 . . . . . . A 13 ILE CD1 . 30795 1 16 . 1 . 1 6 6 ILE N N 15 119.92 0.000 . . . . . . A 13 ILE N . 30795 1 17 . 1 . 1 7 7 VAL C C 13 176.74 0.116 . . . . . . A 14 VAL C . 30795 1 18 . 1 . 1 7 7 VAL CA C 13 66.86 0.094 . . . . . . A 14 VAL CA . 30795 1 19 . 1 . 1 7 7 VAL CB C 13 31.26 0.083 . . . . . . A 14 VAL CB . 30795 1 20 . 1 . 1 7 7 VAL CG1 C 13 23.31 0.068 . . . . . . A 14 VAL CG1 . 30795 1 21 . 1 . 1 7 7 VAL CG2 C 13 20.84 0.098 . . . . . . A 14 VAL CG2 . 30795 1 22 . 1 . 1 7 7 VAL N N 15 119.51 0.204 . . . . . . A 14 VAL N . 30795 1 23 . 1 . 1 8 8 ASN C C 13 177.40 0.032 . . . . . . A 15 ASN C . 30795 1 24 . 1 . 1 8 8 ASN CA C 13 56.00 0.092 . . . . . . A 15 ASN CA . 30795 1 25 . 1 . 1 8 8 ASN CB C 13 37.43 0.007 . . . . . . A 15 ASN CB . 30795 1 26 . 1 . 1 8 8 ASN CG C 13 174.22 0.035 . . . . . . A 15 ASN CG . 30795 1 27 . 1 . 1 8 8 ASN N N 15 117.07 0.159 . . . . . . A 15 ASN N . 30795 1 28 . 1 . 1 8 8 ASN ND2 N 15 107.66 0.000 . . . . . . A 15 ASN ND2 . 30795 1 29 . 1 . 1 9 9 SER C C 13 175.25 0.115 . . . . . . A 16 SER C . 30795 1 30 . 1 . 1 9 9 SER CA C 13 62.86 0.154 . . . . . . A 16 SER CA . 30795 1 31 . 1 . 1 9 9 SER CB C 13 63.00 0.045 . . . . . . A 16 SER CB . 30795 1 32 . 1 . 1 9 9 SER N N 15 116.35 0.101 . . . . . . A 16 SER N . 30795 1 33 . 1 . 1 10 10 VAL C C 13 177.42 0.128 . . . . . . A 17 VAL C . 30795 1 34 . 1 . 1 10 10 VAL CA C 13 66.66 0.102 . . . . . . A 17 VAL CA . 30795 1 35 . 1 . 1 10 10 VAL CB C 13 31.22 0.034 . . . . . . A 17 VAL CB . 30795 1 36 . 1 . 1 10 10 VAL CG1 C 13 23.37 0.033 . . . . . . A 17 VAL CG1 . 30795 1 37 . 1 . 1 10 10 VAL CG2 C 13 21.38 0.017 . . . . . . A 17 VAL CG2 . 30795 1 38 . 1 . 1 10 10 VAL N N 15 121.06 0.123 . . . . . . A 17 VAL N . 30795 1 39 . 1 . 1 11 11 LEU C C 13 178.68 0.047 . . . . . . A 18 LEU C . 30795 1 40 . 1 . 1 11 11 LEU CA C 13 57.59 0.114 . . . . . . A 18 LEU CA . 30795 1 41 . 1 . 1 11 11 LEU CB C 13 40.98 0.095 . . . . . . A 18 LEU CB . 30795 1 42 . 1 . 1 11 11 LEU CG C 13 26.80 0.000 . . . . . . A 18 LEU CG . 30795 1 43 . 1 . 1 11 11 LEU CD1 C 13 25.43 0.000 . . . . . . A 18 LEU CD1 . 30795 1 44 . 1 . 1 11 11 LEU CD2 C 13 20.27 0.079 . . . . . . A 18 LEU CD2 . 30795 1 45 . 1 . 1 11 11 LEU N N 15 118.65 0.158 . . . . . . A 18 LEU N . 30795 1 46 . 1 . 1 12 12 LEU C C 13 178.03 0.008 . . . . . . A 19 LEU C . 30795 1 47 . 1 . 1 12 12 LEU CA C 13 58.13 0.071 . . . . . . A 19 LEU CA . 30795 1 48 . 1 . 1 12 12 LEU CB C 13 41.89 0.020 . . . . . . A 19 LEU CB . 30795 1 49 . 1 . 1 12 12 LEU CG C 13 26.86 0.000 . . . . . . A 19 LEU CG . 30795 1 50 . 1 . 1 12 12 LEU N N 15 120.47 0.098 . . . . . . A 19 LEU N . 30795 1 51 . 1 . 1 13 13 PHE C C 13 176.50 0.071 . . . . . . A 20 PHE C . 30795 1 52 . 1 . 1 13 13 PHE CA C 13 61.47 0.067 . . . . . . A 20 PHE CA . 30795 1 53 . 1 . 1 13 13 PHE CB C 13 39.40 0.019 . . . . . . A 20 PHE CB . 30795 1 54 . 1 . 1 13 13 PHE CG C 13 138.40 0.000 . . . . . . A 20 PHE CG . 30795 1 55 . 1 . 1 13 13 PHE N N 15 118.84 0.127 . . . . . . A 20 PHE N . 30795 1 56 . 1 . 1 14 14 LEU C C 13 178.57 0.036 . . . . . . A 21 LEU C . 30795 1 57 . 1 . 1 14 14 LEU CA C 13 57.46 0.053 . . . . . . A 21 LEU CA . 30795 1 58 . 1 . 1 14 14 LEU CB C 13 42.76 0.027 . . . . . . A 21 LEU CB . 30795 1 59 . 1 . 1 14 14 LEU CG C 13 26.88 0.000 . . . . . . A 21 LEU CG . 30795 1 60 . 1 . 1 14 14 LEU CD1 C 13 25.62 0.000 . . . . . . A 21 LEU CD1 . 30795 1 61 . 1 . 1 14 14 LEU CD2 C 13 22.22 0.049 . . . . . . A 21 LEU CD2 . 30795 1 62 . 1 . 1 14 14 LEU N N 15 118.77 0.216 . . . . . . A 21 LEU N . 30795 1 63 . 1 . 1 15 15 ALA C C 13 178.50 0.141 . . . . . . A 22 ALA C . 30795 1 64 . 1 . 1 15 15 ALA CA C 13 55.92 0.059 . . . . . . A 22 ALA CA . 30795 1 65 . 1 . 1 15 15 ALA CB C 13 18.57 0.022 . . . . . . A 22 ALA CB . 30795 1 66 . 1 . 1 15 15 ALA N N 15 123.47 0.112 . . . . . . A 22 ALA N . 30795 1 67 . 1 . 1 16 16 PHE C C 13 176.30 0.180 . . . . . . A 23 PHE C . 30795 1 68 . 1 . 1 16 16 PHE CA C 13 61.43 0.076 . . . . . . A 23 PHE CA . 30795 1 69 . 1 . 1 16 16 PHE CB C 13 39.35 0.024 . . . . . . A 23 PHE CB . 30795 1 70 . 1 . 1 16 16 PHE CG C 13 139.24 0.133 . . . . . . A 23 PHE CG . 30795 1 71 . 1 . 1 16 16 PHE N N 15 118.92 0.139 . . . . . . A 23 PHE N . 30795 1 72 . 1 . 1 17 17 VAL C C 13 177.69 0.051 . . . . . . A 24 VAL C . 30795 1 73 . 1 . 1 17 17 VAL CA C 13 67.38 0.086 . . . . . . A 24 VAL CA . 30795 1 74 . 1 . 1 17 17 VAL CB C 13 31.68 0.059 . . . . . . A 24 VAL CB . 30795 1 75 . 1 . 1 17 17 VAL CG1 C 13 22.96 0.112 . . . . . . A 24 VAL CG1 . 30795 1 76 . 1 . 1 17 17 VAL CG2 C 13 20.79 0.047 . . . . . . A 24 VAL CG2 . 30795 1 77 . 1 . 1 17 17 VAL N N 15 118.31 0.186 . . . . . . A 24 VAL N . 30795 1 78 . 1 . 1 18 18 VAL C C 13 176.81 0.080 . . . . . . A 25 VAL C . 30795 1 79 . 1 . 1 18 18 VAL CA C 13 67.63 0.048 . . . . . . A 25 VAL CA . 30795 1 80 . 1 . 1 18 18 VAL CB C 13 31.11 0.087 . . . . . . A 25 VAL CB . 30795 1 81 . 1 . 1 18 18 VAL CG1 C 13 23.10 0.031 . . . . . . A 25 VAL CG1 . 30795 1 82 . 1 . 1 18 18 VAL CG2 C 13 21.57 0.024 . . . . . . A 25 VAL CG2 . 30795 1 83 . 1 . 1 18 18 VAL N N 15 118.92 0.117 . . . . . . A 25 VAL N . 30795 1 84 . 1 . 1 19 19 PHE C C 13 177.69 0.102 . . . . . . A 26 PHE C . 30795 1 85 . 1 . 1 19 19 PHE CA C 13 62.24 0.089 . . . . . . A 26 PHE CA . 30795 1 86 . 1 . 1 19 19 PHE CB C 13 39.05 0.054 . . . . . . A 26 PHE CB . 30795 1 87 . 1 . 1 19 19 PHE CG C 13 139.04 0.000 . . . . . . A 26 PHE CG . 30795 1 88 . 1 . 1 19 19 PHE N N 15 119.68 0.063 . . . . . . A 26 PHE N . 30795 1 89 . 1 . 1 20 20 LEU C C 13 177.88 0.106 . . . . . . A 27 LEU C . 30795 1 90 . 1 . 1 20 20 LEU CA C 13 57.62 0.059 . . . . . . A 27 LEU CA . 30795 1 91 . 1 . 1 20 20 LEU CB C 13 41.79 0.009 . . . . . . A 27 LEU CB . 30795 1 92 . 1 . 1 20 20 LEU CG C 13 27.54 0.000 . . . . . . A 27 LEU CG . 30795 1 93 . 1 . 1 20 20 LEU CD1 C 13 25.81 0.000 . . . . . . A 27 LEU CD1 . 30795 1 94 . 1 . 1 20 20 LEU CD2 C 13 20.60 0.039 . . . . . . A 27 LEU CD2 . 30795 1 95 . 1 . 1 20 20 LEU N N 15 120.78 0.122 . . . . . . A 27 LEU N . 30795 1 96 . 1 . 1 21 21 LEU C C 13 178.63 0.064 . . . . . . A 28 LEU C . 30795 1 97 . 1 . 1 21 21 LEU CA C 13 57.47 0.082 . . . . . . A 28 LEU CA . 30795 1 98 . 1 . 1 21 21 LEU CB C 13 41.15 0.075 . . . . . . A 28 LEU CB . 30795 1 99 . 1 . 1 21 21 LEU CG C 13 25.48 0.000 . . . . . . A 28 LEU CG . 30795 1 100 . 1 . 1 21 21 LEU CD1 C 13 25.42 0.000 . . . . . . A 28 LEU CD1 . 30795 1 101 . 1 . 1 21 21 LEU CD2 C 13 20.79 0.026 . . . . . . A 28 LEU CD2 . 30795 1 102 . 1 . 1 21 21 LEU N N 15 118.36 0.148 . . . . . . A 28 LEU N . 30795 1 103 . 1 . 1 22 22 VAL C C 13 176.98 0.051 . . . . . . A 29 VAL C . 30795 1 104 . 1 . 1 22 22 VAL CA C 13 66.29 0.072 . . . . . . A 29 VAL CA . 30795 1 105 . 1 . 1 22 22 VAL CB C 13 30.70 0.027 . . . . . . A 29 VAL CB . 30795 1 106 . 1 . 1 22 22 VAL CG1 C 13 24.21 0.032 . . . . . . A 29 VAL CG1 . 30795 1 107 . 1 . 1 22 22 VAL CG2 C 13 21.46 0.046 . . . . . . A 29 VAL CG2 . 30795 1 108 . 1 . 1 22 22 VAL N N 15 119.37 0.180 . . . . . . A 29 VAL N . 30795 1 109 . 1 . 1 23 23 THR C C 13 175.51 0.079 . . . . . . A 30 THR C . 30795 1 110 . 1 . 1 23 23 THR CA C 13 68.87 0.040 . . . . . . A 30 THR CA . 30795 1 111 . 1 . 1 23 23 THR CB C 13 66.39 0.041 . . . . . . A 30 THR CB . 30795 1 112 . 1 . 1 23 23 THR CG2 C 13 20.18 0.023 . . . . . . A 30 THR CG2 . 30795 1 113 . 1 . 1 23 23 THR N N 15 119.19 0.111 . . . . . . A 30 THR N . 30795 1 114 . 1 . 1 24 24 LEU C C 13 178.06 0.091 . . . . . . A 31 LEU C . 30795 1 115 . 1 . 1 24 24 LEU CA C 13 58.49 0.056 . . . . . . A 31 LEU CA . 30795 1 116 . 1 . 1 24 24 LEU CB C 13 41.43 0.051 . . . . . . A 31 LEU CB . 30795 1 117 . 1 . 1 24 24 LEU CG C 13 27.29 0.043 . . . . . . A 31 LEU CG . 30795 1 118 . 1 . 1 24 24 LEU CD1 C 13 27.25 0.008 . . . . . . A 31 LEU CD1 . 30795 1 119 . 1 . 1 24 24 LEU CD2 C 13 24.38 0.004 . . . . . . A 31 LEU CD2 . 30795 1 120 . 1 . 1 24 24 LEU N N 15 121.69 0.099 . . . . . . A 31 LEU N . 30795 1 121 . 1 . 1 25 25 ALA C C 13 178.98 0.035 . . . . . . A 32 ALA C . 30795 1 122 . 1 . 1 25 25 ALA CA C 13 55.33 0.056 . . . . . . A 32 ALA CA . 30795 1 123 . 1 . 1 25 25 ALA CB C 13 18.55 0.048 . . . . . . A 32 ALA CB . 30795 1 124 . 1 . 1 25 25 ALA N N 15 123.62 0.107 . . . . . . A 32 ALA N . 30795 1 125 . 1 . 1 26 26 ILE C C 13 176.97 0.058 . . . . . . A 33 ILE C . 30795 1 126 . 1 . 1 26 26 ILE CA C 13 65.67 0.064 . . . . . . A 33 ILE CA . 30795 1 127 . 1 . 1 26 26 ILE CB C 13 38.08 0.011 . . . . . . A 33 ILE CB . 30795 1 128 . 1 . 1 26 26 ILE CG1 C 13 31.00 0.000 . . . . . . A 33 ILE CG1 . 30795 1 129 . 1 . 1 26 26 ILE CG2 C 13 19.08 0.004 . . . . . . A 33 ILE CG2 . 30795 1 130 . 1 . 1 26 26 ILE CD1 C 13 14.28 0.055 . . . . . . A 33 ILE CD1 . 30795 1 131 . 1 . 1 26 26 ILE N N 15 117.29 0.097 . . . . . . A 33 ILE N . 30795 1 132 . 1 . 1 27 27 LEU C C 13 178.54 0.067 . . . . . . A 34 LEU C . 30795 1 133 . 1 . 1 27 27 LEU CA C 13 57.98 0.055 . . . . . . A 34 LEU CA . 30795 1 134 . 1 . 1 27 27 LEU CB C 13 40.79 0.044 . . . . . . A 34 LEU CB . 30795 1 135 . 1 . 1 27 27 LEU CG C 13 27.65 0.050 . . . . . . A 34 LEU CG . 30795 1 136 . 1 . 1 27 27 LEU CD1 C 13 27.60 0.033 . . . . . . A 34 LEU CD1 . 30795 1 137 . 1 . 1 27 27 LEU CD2 C 13 23.59 0.017 . . . . . . A 34 LEU CD2 . 30795 1 138 . 1 . 1 27 27 LEU N N 15 116.90 0.047 . . . . . . A 34 LEU N . 30795 1 139 . 1 . 1 28 28 THR C C 13 175.60 0.065 . . . . . . A 35 THR C . 30795 1 140 . 1 . 1 28 28 THR CA C 13 62.97 0.077 . . . . . . A 35 THR CA . 30795 1 141 . 1 . 1 28 28 THR CB C 13 69.50 0.089 . . . . . . A 35 THR CB . 30795 1 142 . 1 . 1 28 28 THR CG2 C 13 21.89 0.052 . . . . . . A 35 THR CG2 . 30795 1 143 . 1 . 1 28 28 THR N N 15 102.20 0.081 . . . . . . A 35 THR N . 30795 1 144 . 1 . 1 29 29 ALA C C 13 179.00 0.062 . . . . . . A 36 ALA C . 30795 1 145 . 1 . 1 29 29 ALA CA C 13 53.62 0.069 . . . . . . A 36 ALA CA . 30795 1 146 . 1 . 1 29 29 ALA CB C 13 19.68 0.035 . . . . . . A 36 ALA CB . 30795 1 147 . 1 . 1 29 29 ALA N N 15 123.08 0.078 . . . . . . A 36 ALA N . 30795 1 148 . 1 . 1 30 30 LEU C C 13 172.99 0.042 . . . . . . A 37 LEU C . 30795 1 149 . 1 . 1 30 30 LEU CA C 13 53.29 0.062 . . . . . . A 37 LEU CA . 30795 1 150 . 1 . 1 30 30 LEU CB C 13 38.57 0.070 . . . . . . A 37 LEU CB . 30795 1 151 . 1 . 1 30 30 LEU CG C 13 26.44 0.014 . . . . . . A 37 LEU CG . 30795 1 152 . 1 . 1 30 30 LEU CD1 C 13 25.20 0.046 . . . . . . A 37 LEU CD1 . 30795 1 153 . 1 . 1 30 30 LEU CD2 C 13 21.94 0.016 . . . . . . A 37 LEU CD2 . 30795 1 154 . 1 . 1 30 30 LEU N N 15 119.38 0.114 . . . . . . A 37 LEU N . 30795 1 155 . 1 . 1 31 31 ARG C C 13 180.93 0.000 . . . . . . A 38 ARG C . 30795 1 156 . 1 . 1 31 31 ARG CA C 13 53.87 0.058 . . . . . . A 38 ARG CA . 30795 1 157 . 1 . 1 31 31 ARG CB C 13 29.89 0.021 . . . . . . A 38 ARG CB . 30795 1 158 . 1 . 1 31 31 ARG CG C 13 25.55 0.000 . . . . . . A 38 ARG CG . 30795 1 159 . 1 . 1 31 31 ARG CD C 13 41.70 0.009 . . . . . . A 38 ARG CD . 30795 1 160 . 1 . 1 31 31 ARG CZ C 13 159.43 0.023 . . . . . . A 38 ARG CZ . 30795 1 161 . 1 . 1 31 31 ARG N N 15 124.43 0.215 . . . . . . A 38 ARG N . 30795 1 stop_ save_