data_50591 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50591 _Entry.Title ; Ebola Virus Glycoprotein Interacts with Cholesterol to Enhance Membrane Fusion and Cell Entry, G660L mutant ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-11-22 _Entry.Accession_date 2020-11-22 _Entry.Last_release_date 2020-11-23 _Entry.Original_release_date 2020-11-23 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _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 Jinwoo Lee . . . . 50591 2 Binyong Liang . . . 0000-0001-9347-4958 50591 3 Lukas Tamm . K. . 0000-0002-1674-4464 50591 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'University of Virginia' . 50591 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 50591 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 80 50591 '1H chemical shifts' 80 50591 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 2 . . 2021-05-25 2020-11-22 update BMRB 'update entry citation' 50591 1 . . 2020-12-22 2020-11-22 original author 'original release' 50591 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 30162 'Envelope glycoprotein' 50591 BMRB 50584 'Ebola GP2 MPER/TM, wt' 50591 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50591 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 33462517 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Ebola virus glycoprotein interacts with cholesterol to enhance membrane fusion and cell entry ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nat. Struct. Mol. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 28 _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 181 _Citation.Page_last 189 _Citation.Year 2021 _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 Jinwoo Lee J. . . . 50591 1 2 Alex Kreutzberger . . . . 50591 1 3 Laura Odongo L. . . . 50591 1 4 Elizabeth Nelson E. A. . . 50591 1 5 David Nyenhuis D. A. . . 50591 1 6 Volker Kiessling V. . . . 50591 1 7 Binyong Liang B. . . . 50591 1 8 David Cafiso D. S. . . 50591 1 9 Judith White J. M. . . 50591 1 10 Lukas Tamm L. K. . . 50591 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'ebola virus, cholesterol, protein-cholesterol interaction, membrane fusion' 50591 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50591 _Assembly.ID 1 _Assembly.Name 'Ebola GP2 MPER/TM, G660L mutant' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _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 'Ebola GP2 MPER/TM, G660L mutant' 1 $entity_1 . . yes native no no . . . 50591 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50591 _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 . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GSDKTLPDQGDNDNWWTGWR QWIPAGIGVTLVVIAVIALF AIAKFVF ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 630-676 _Entity.Polymer_author_seq_details ; The first residue is G630, followed by S631, D632, sequentially and all the way to the last one F676. ; _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 47 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation 'This is the mutant G660L' _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 5188 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . 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 yes UNP Q05320 . GP . . . . . . . . . . . . . . 50591 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'viral entry membrane fusion' 50591 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 1 630 GLY . 50591 1 2 631 SER . 50591 1 3 632 ASP . 50591 1 4 633 LYS . 50591 1 5 634 THR . 50591 1 6 635 LEU . 50591 1 7 636 PRO . 50591 1 8 637 ASP . 50591 1 9 638 GLN . 50591 1 10 639 GLY . 50591 1 11 640 ASP . 50591 1 12 641 ASN . 50591 1 13 642 ASP . 50591 1 14 643 ASN . 50591 1 15 644 TRP . 50591 1 16 645 TRP . 50591 1 17 646 THR . 50591 1 18 647 GLY . 50591 1 19 648 TRP . 50591 1 20 649 ARG . 50591 1 21 650 GLN . 50591 1 22 651 TRP . 50591 1 23 652 ILE . 50591 1 24 653 PRO . 50591 1 25 654 ALA . 50591 1 26 655 GLY . 50591 1 27 656 ILE . 50591 1 28 657 GLY . 50591 1 29 658 VAL . 50591 1 30 659 THR . 50591 1 31 660 LEU . 50591 1 32 661 VAL . 50591 1 33 662 VAL . 50591 1 34 663 ILE . 50591 1 35 664 ALA . 50591 1 36 665 VAL . 50591 1 37 666 ILE . 50591 1 38 667 ALA . 50591 1 39 668 LEU . 50591 1 40 669 PHE . 50591 1 41 670 ALA . 50591 1 42 671 ILE . 50591 1 43 672 ALA . 50591 1 44 673 LYS . 50591 1 45 674 PHE . 50591 1 46 675 VAL . 50591 1 47 676 PHE . 50591 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 50591 1 . SER 2 2 50591 1 . ASP 3 3 50591 1 . LYS 4 4 50591 1 . THR 5 5 50591 1 . LEU 6 6 50591 1 . PRO 7 7 50591 1 . ASP 8 8 50591 1 . GLN 9 9 50591 1 . GLY 10 10 50591 1 . ASP 11 11 50591 1 . ASN 12 12 50591 1 . ASP 13 13 50591 1 . ASN 14 14 50591 1 . TRP 15 15 50591 1 . TRP 16 16 50591 1 . THR 17 17 50591 1 . GLY 18 18 50591 1 . TRP 19 19 50591 1 . ARG 20 20 50591 1 . GLN 21 21 50591 1 . TRP 22 22 50591 1 . ILE 23 23 50591 1 . PRO 24 24 50591 1 . ALA 25 25 50591 1 . GLY 26 26 50591 1 . ILE 27 27 50591 1 . GLY 28 28 50591 1 . VAL 29 29 50591 1 . THR 30 30 50591 1 . LEU 31 31 50591 1 . VAL 32 32 50591 1 . VAL 33 33 50591 1 . ILE 34 34 50591 1 . ALA 35 35 50591 1 . VAL 36 36 50591 1 . ILE 37 37 50591 1 . ALA 38 38 50591 1 . LEU 39 39 50591 1 . PHE 40 40 50591 1 . ALA 41 41 50591 1 . ILE 42 42 50591 1 . ALA 43 43 50591 1 . LYS 44 44 50591 1 . PHE 45 45 50591 1 . VAL 46 46 50591 1 . PHE 47 47 50591 1 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 50591 _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 . 186538 organism . 'Zaire ebolavirus (ZEBOV) (Zaire Ebola virus)' 'Zaire ebolavirus' . . Viruses . Ebolavirus ZEBOV '(strain Mayinga-76)' . . . . . . . . . . . . 50591 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 50591 _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' . . . Escherichia coli BL21(DE3) . . plasmid . . pET24a . . . 50591 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50591 _Sample.ID 1 _Sample.Name 'sample 1' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _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 'Ebola GP2 MPER/TM G660A mutant' '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 0.5 . . mM . . . . 50591 1 2 'sodium phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 50591 1 3 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 50591 1 4 DHPC 'natural abundance' . . . . . . 188 . . mM . . . . 50591 1 5 DMPC 'natural abundance' . . . . . . 94 . . mM . . . . 50591 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 50591 _Sample.ID 2 _Sample.Name 'sample 2' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 2 _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 'Ebola GP2 MPER/TM G660A mutant' '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 0.5 . . mM . . . . 50591 2 2 Cholesterol 'natural abundance' . . . . . . 15 . . % . . . . 50591 2 3 'sodium phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 50591 2 4 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 50591 2 5 DHPC 'natural abundance' . . . . . . 188 . . mM . . . . 50591 2 6 DMPC 'natural abundance' . . . . . . 94 . . mM . . . . 50591 2 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 50591 _Sample_condition_list.ID 1 _Sample_condition_list.Name 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' 0.1 . M 50591 1 pH 5.5 . pH 50591 1 pressure 1 . atm 50591 1 temperature 318 . K 50591 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50591 _Software.ID 1 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 50591 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 50591 _Software.ID 2 _Software.Type . _Software.Name SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 50591 2 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 50591 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 50591 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50591 1 2 '2D 1H-15N HSQC' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50591 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 50591 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0 external direct 1 . . . . . 50591 1 N 15 DSS 'methyl protons' . . . . ppm 0 external indirect . . . . . . 50591 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 50591 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'list 1' _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 50591 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 $software_2 . . 50591 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 3 3 ASP H H 1 8.315 . . . . . . . . 632 D H . 50591 1 2 . 1 . 1 3 3 ASP N N 15 122.676 . . . . . . . . 632 D N . 50591 1 3 . 1 . 1 4 4 LYS H H 1 8.092 . . . . . . . . 633 K H . 50591 1 4 . 1 . 1 4 4 LYS N N 15 121.759 . . . . . . . . 633 K N . 50591 1 5 . 1 . 1 5 5 THR H H 1 8.027 . . . . . . . . 634 T H . 50591 1 6 . 1 . 1 5 5 THR N N 15 115.784 . . . . . . . . 634 T N . 50591 1 7 . 1 . 1 6 6 LEU H H 1 7.940 . . . . . . . . 635 L H . 50591 1 8 . 1 . 1 6 6 LEU N N 15 125.870 . . . . . . . . 635 L N . 50591 1 9 . 1 . 1 8 8 ASP H H 1 8.153 . . . . . . . . 637 D H . 50591 1 10 . 1 . 1 8 8 ASP N N 15 120.277 . . . . . . . . 637 D N . 50591 1 11 . 1 . 1 9 9 GLN H H 1 8.109 . . . . . . . . 638 Q H . 50591 1 12 . 1 . 1 9 9 GLN N N 15 120.850 . . . . . . . . 638 Q N . 50591 1 13 . 1 . 1 10 10 GLY H H 1 8.265 . . . . . . . . 639 G H . 50591 1 14 . 1 . 1 10 10 GLY N N 15 110.072 . . . . . . . . 639 G N . 50591 1 15 . 1 . 1 11 11 ASP H H 1 8.062 . . . . . . . . 640 D H . 50591 1 16 . 1 . 1 11 11 ASP N N 15 120.721 . . . . . . . . 640 D N . 50591 1 17 . 1 . 1 12 12 ASN H H 1 8.216 . . . . . . . . 641 N H . 50591 1 18 . 1 . 1 12 12 ASN N N 15 119.121 . . . . . . . . 641 N N . 50591 1 19 . 1 . 1 13 13 ASP H H 1 8.111 . . . . . . . . 642 D H . 50591 1 20 . 1 . 1 13 13 ASP N N 15 120.557 . . . . . . . . 642 D N . 50591 1 21 . 1 . 1 14 14 ASN H H 1 7.947 . . . . . . . . 643 N H . 50591 1 22 . 1 . 1 14 14 ASN N N 15 118.768 . . . . . . . . 643 N N . 50591 1 23 . 1 . 1 15 15 TRP H H 1 8.080 . . . . . . . . 644 W H . 50591 1 24 . 1 . 1 15 15 TRP N N 15 122.090 . . . . . . . . 644 W N . 50591 1 25 . 1 . 1 16 16 TRP H H 1 7.165 . . . . . . . . 645 W H . 50591 1 26 . 1 . 1 16 16 TRP N N 15 118.120 . . . . . . . . 645 W N . 50591 1 27 . 1 . 1 17 17 THR H H 1 7.404 . . . . . . . . 646 T H . 50591 1 28 . 1 . 1 17 17 THR N N 15 114.044 . . . . . . . . 646 T N . 50591 1 29 . 1 . 1 18 18 GLY H H 1 8.066 . . . . . . . . 647 G H . 50591 1 30 . 1 . 1 18 18 GLY N N 15 110.624 . . . . . . . . 647 G N . 50591 1 31 . 1 . 1 19 19 TRP H H 1 7.640 . . . . . . . . 648 W H . 50591 1 32 . 1 . 1 19 19 TRP N N 15 120.903 . . . . . . . . 648 W N . 50591 1 33 . 1 . 1 20 20 ARG H H 1 7.308 . . . . . . . . 649 R H . 50591 1 34 . 1 . 1 20 20 ARG N N 15 119.641 . . . . . . . . 649 R N . 50591 1 35 . 1 . 1 21 21 GLN H H 1 7.705 . . . . . . . . 650 Q H . 50591 1 36 . 1 . 1 21 21 GLN N N 15 116.056 . . . . . . . . 650 Q N . 50591 1 37 . 1 . 1 22 22 TRP H H 1 7.643 . . . . . . . . 651 W H . 50591 1 38 . 1 . 1 22 22 TRP N N 15 118.054 . . . . . . . . 651 W N . 50591 1 39 . 1 . 1 26 26 GLY H H 1 8.588 . . . . . . . . 655 G H . 50591 1 40 . 1 . 1 26 26 GLY N N 15 105.820 . . . . . . . . 655 G N . 50591 1 41 . 1 . 1 28 28 GLY H H 1 8.390 . . . . . . . . 657 G H . 50591 1 42 . 1 . 1 28 28 GLY N N 15 108.291 . . . . . . . . 657 G N . 50591 1 43 . 1 . 1 29 29 VAL H H 1 8.452 . . . . . . . . 658 V H . 50591 1 44 . 1 . 1 29 29 VAL N N 15 119.461 . . . . . . . . 658 V N . 50591 1 45 . 1 . 1 30 30 THR H H 1 7.625 . . . . . . . . 659 T H . 50591 1 46 . 1 . 1 30 30 THR N N 15 116.823 . . . . . . . . 659 T N . 50591 1 47 . 1 . 1 31 31 LEU H H 1 8.150 . . . . . . . . 660 L H . 50591 1 48 . 1 . 1 31 31 LEU N N 15 119.589 . . . . . . . . 660 L N . 50591 1 49 . 1 . 1 32 32 VAL H H 1 7.699 . . . . . . . . 661 V H . 50591 1 50 . 1 . 1 32 32 VAL N N 15 118.151 . . . . . . . . 661 V N . 50591 1 51 . 1 . 1 33 33 VAL H H 1 8.099 . . . . . . . . 662 V H . 50591 1 52 . 1 . 1 33 33 VAL N N 15 119.070 . . . . . . . . 662 V N . 50591 1 53 . 1 . 1 34 34 ILE H H 1 8.192 . . . . . . . . 663 I H . 50591 1 54 . 1 . 1 34 34 ILE N N 15 117.987 . . . . . . . . 663 I N . 50591 1 55 . 1 . 1 35 35 ALA H H 1 8.114 . . . . . . . . 664 A H . 50591 1 56 . 1 . 1 35 35 ALA N N 15 121.822 . . . . . . . . 664 A N . 50591 1 57 . 1 . 1 36 36 VAL H H 1 8.195 . . . . . . . . 665 V H . 50591 1 58 . 1 . 1 36 36 VAL N N 15 116.664 . . . . . . . . 665 V N . 50591 1 59 . 1 . 1 37 37 ILE H H 1 8.119 . . . . . . . . 666 I H . 50591 1 60 . 1 . 1 37 37 ILE N N 15 119.589 . . . . . . . . 666 I N . 50591 1 61 . 1 . 1 38 38 ALA H H 1 8.572 . . . . . . . . 667 A H . 50591 1 62 . 1 . 1 38 38 ALA N N 15 121.279 . . . . . . . . 667 A N . 50591 1 63 . 1 . 1 39 39 LEU H H 1 8.228 . . . . . . . . 668 L H . 50591 1 64 . 1 . 1 39 39 LEU N N 15 117.489 . . . . . . . . 668 L N . 50591 1 65 . 1 . 1 40 40 PHE H H 1 8.223 . . . . . . . . 669 F H . 50591 1 66 . 1 . 1 40 40 PHE N N 15 118.481 . . . . . . . . 669 F N . 50591 1 67 . 1 . 1 41 41 ALA H H 1 8.429 . . . . . . . . 670 A H . 50591 1 68 . 1 . 1 41 41 ALA N N 15 120.789 . . . . . . . . 670 A N . 50591 1 69 . 1 . 1 42 42 ILE H H 1 8.272 . . . . . . . . 671 I H . 50591 1 70 . 1 . 1 42 42 ILE N N 15 116.446 . . . . . . . . 671 I N . 50591 1 71 . 1 . 1 43 43 ALA H H 1 8.202 . . . . . . . . 672 A H . 50591 1 72 . 1 . 1 43 43 ALA N N 15 121.705 . . . . . . . . 672 A N . 50591 1 73 . 1 . 1 44 44 LYS H H 1 7.662 . . . . . . . . 673 K H . 50591 1 74 . 1 . 1 44 44 LYS N N 15 114.430 . . . . . . . . 673 K N . 50591 1 75 . 1 . 1 45 45 PHE H H 1 7.849 . . . . . . . . 674 F H . 50591 1 76 . 1 . 1 45 45 PHE N N 15 115.962 . . . . . . . . 674 F N . 50591 1 77 . 1 . 1 46 46 VAL H H 1 7.658 . . . . . . . . 675 V H . 50591 1 78 . 1 . 1 46 46 VAL N N 15 115.760 . . . . . . . . 675 V N . 50591 1 79 . 1 . 1 47 47 PHE H H 1 7.329 . . . . . . . . 676 F H . 50591 1 80 . 1 . 1 47 47 PHE N N 15 124.273 . . . . . . . . 676 F N . 50591 1 stop_ save_ save_assigned_chemical_shifts_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_2 _Assigned_chem_shift_list.Entry_ID 50591 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Name 2 _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 2 '2D 1H-15N HSQC' . . . 50591 2 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 $software_2 . . 50591 2 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 3 3 ASP H H 1 8.314 . . . . . . . . 632 D H . 50591 2 2 . 1 . 1 3 3 ASP N N 15 122.692 . . . . . . . . 632 D N . 50591 2 3 . 1 . 1 4 4 LYS H H 1 8.086 . . . . . . . . 633 K H . 50591 2 4 . 1 . 1 4 4 LYS N N 15 121.753 . . . . . . . . 633 K N . 50591 2 5 . 1 . 1 5 5 THR H H 1 8.023 . . . . . . . . 634 T H . 50591 2 6 . 1 . 1 5 5 THR N N 15 115.812 . . . . . . . . 634 T N . 50591 2 7 . 1 . 1 6 6 LEU H H 1 7.945 . . . . . . . . 635 L H . 50591 2 8 . 1 . 1 6 6 LEU N N 15 125.933 . . . . . . . . 635 L N . 50591 2 9 . 1 . 1 8 8 ASP H H 1 8.150 . . . . . . . . 637 D H . 50591 2 10 . 1 . 1 8 8 ASP N N 15 120.301 . . . . . . . . 637 D N . 50591 2 11 . 1 . 1 9 9 GLN H H 1 8.109 . . . . . . . . 638 Q H . 50591 2 12 . 1 . 1 9 9 GLN N N 15 120.850 . . . . . . . . 638 Q N . 50591 2 13 . 1 . 1 10 10 GLY H H 1 8.264 . . . . . . . . 639 G H . 50591 2 14 . 1 . 1 10 10 GLY N N 15 110.084 . . . . . . . . 639 G N . 50591 2 15 . 1 . 1 11 11 ASP H H 1 8.062 . . . . . . . . 640 D H . 50591 2 16 . 1 . 1 11 11 ASP N N 15 120.738 . . . . . . . . 640 D N . 50591 2 17 . 1 . 1 12 12 ASN H H 1 8.214 . . . . . . . . 641 N H . 50591 2 18 . 1 . 1 12 12 ASN N N 15 119.143 . . . . . . . . 641 N N . 50591 2 19 . 1 . 1 13 13 ASP H H 1 8.111 . . . . . . . . 642 D H . 50591 2 20 . 1 . 1 13 13 ASP N N 15 120.557 . . . . . . . . 642 D N . 50591 2 21 . 1 . 1 14 14 ASN H H 1 7.945 . . . . . . . . 643 N H . 50591 2 22 . 1 . 1 14 14 ASN N N 15 118.775 . . . . . . . . 643 N N . 50591 2 23 . 1 . 1 15 15 TRP H H 1 8.084 . . . . . . . . 644 W H . 50591 2 24 . 1 . 1 15 15 TRP N N 15 122.076 . . . . . . . . 644 W N . 50591 2 25 . 1 . 1 16 16 TRP H H 1 7.161 . . . . . . . . 645 W H . 50591 2 26 . 1 . 1 16 16 TRP N N 15 118.132 . . . . . . . . 645 W N . 50591 2 27 . 1 . 1 17 17 THR H H 1 7.398 . . . . . . . . 646 T H . 50591 2 28 . 1 . 1 17 17 THR N N 15 114.018 . . . . . . . . 646 T N . 50591 2 29 . 1 . 1 18 18 GLY H H 1 8.069 . . . . . . . . 647 G H . 50591 2 30 . 1 . 1 18 18 GLY N N 15 110.676 . . . . . . . . 647 G N . 50591 2 31 . 1 . 1 19 19 TRP H H 1 7.642 . . . . . . . . 648 W H . 50591 2 32 . 1 . 1 19 19 TRP N N 15 120.940 . . . . . . . . 648 W N . 50591 2 33 . 1 . 1 20 20 ARG H H 1 7.297 . . . . . . . . 649 R H . 50591 2 34 . 1 . 1 20 20 ARG N N 15 119.632 . . . . . . . . 649 R N . 50591 2 35 . 1 . 1 21 21 GLN H H 1 7.686 . . . . . . . . 650 Q H . 50591 2 36 . 1 . 1 21 21 GLN N N 15 116.021 . . . . . . . . 650 Q N . 50591 2 37 . 1 . 1 22 22 TRP H H 1 7.636 . . . . . . . . 651 W H . 50591 2 38 . 1 . 1 22 22 TRP N N 15 118.028 . . . . . . . . 651 W N . 50591 2 39 . 1 . 1 26 26 GLY H H 1 8.584 . . . . . . . . 655 G H . 50591 2 40 . 1 . 1 26 26 GLY N N 15 105.797 . . . . . . . . 655 G N . 50591 2 41 . 1 . 1 28 28 GLY H H 1 8.396 . . . . . . . . 657 G H . 50591 2 42 . 1 . 1 28 28 GLY N N 15 108.263 . . . . . . . . 657 G N . 50591 2 43 . 1 . 1 29 29 VAL H H 1 8.455 . . . . . . . . 658 V H . 50591 2 44 . 1 . 1 29 29 VAL N N 15 119.440 . . . . . . . . 658 V N . 50591 2 45 . 1 . 1 30 30 THR H H 1 7.622 . . . . . . . . 659 T H . 50591 2 46 . 1 . 1 30 30 THR N N 15 116.803 . . . . . . . . 659 T N . 50591 2 47 . 1 . 1 31 31 LEU H H 1 8.150 . . . . . . . . 660 L H . 50591 2 48 . 1 . 1 31 31 LEU N N 15 119.589 . . . . . . . . 660 L N . 50591 2 49 . 1 . 1 32 32 VAL H H 1 7.707 . . . . . . . . 661 V H . 50591 2 50 . 1 . 1 32 32 VAL N N 15 118.184 . . . . . . . . 661 V N . 50591 2 51 . 1 . 1 33 33 VAL H H 1 8.105 . . . . . . . . 662 V H . 50591 2 52 . 1 . 1 33 33 VAL N N 15 119.065 . . . . . . . . 662 V N . 50591 2 53 . 1 . 1 34 34 ILE H H 1 8.195 . . . . . . . . 663 I H . 50591 2 54 . 1 . 1 34 34 ILE N N 15 118.001 . . . . . . . . 663 I N . 50591 2 55 . 1 . 1 35 35 ALA H H 1 8.114 . . . . . . . . 664 A H . 50591 2 56 . 1 . 1 35 35 ALA N N 15 121.822 . . . . . . . . 664 A N . 50591 2 57 . 1 . 1 36 36 VAL H H 1 8.199 . . . . . . . . 665 V H . 50591 2 58 . 1 . 1 36 36 VAL N N 15 116.672 . . . . . . . . 665 V N . 50591 2 59 . 1 . 1 37 37 ILE H H 1 8.126 . . . . . . . . 666 I H . 50591 2 60 . 1 . 1 37 37 ILE N N 15 119.588 . . . . . . . . 666 I N . 50591 2 61 . 1 . 1 38 38 ALA H H 1 8.576 . . . . . . . . 667 A H . 50591 2 62 . 1 . 1 38 38 ALA N N 15 121.296 . . . . . . . . 667 A N . 50591 2 63 . 1 . 1 39 39 LEU H H 1 8.229 . . . . . . . . 668 L H . 50591 2 64 . 1 . 1 39 39 LEU N N 15 117.489 . . . . . . . . 668 L N . 50591 2 65 . 1 . 1 40 40 PHE H H 1 8.224 . . . . . . . . 669 F H . 50591 2 66 . 1 . 1 40 40 PHE N N 15 118.480 . . . . . . . . 669 F N . 50591 2 67 . 1 . 1 41 41 ALA H H 1 8.424 . . . . . . . . 670 A H . 50591 2 68 . 1 . 1 41 41 ALA N N 15 120.805 . . . . . . . . 670 A N . 50591 2 69 . 1 . 1 42 42 ILE H H 1 8.274 . . . . . . . . 671 I H . 50591 2 70 . 1 . 1 42 42 ILE N N 15 116.452 . . . . . . . . 671 I N . 50591 2 71 . 1 . 1 43 43 ALA H H 1 8.199 . . . . . . . . 672 A H . 50591 2 72 . 1 . 1 43 43 ALA N N 15 121.711 . . . . . . . . 672 A N . 50591 2 73 . 1 . 1 44 44 LYS H H 1 7.657 . . . . . . . . 673 K H . 50591 2 74 . 1 . 1 44 44 LYS N N 15 114.432 . . . . . . . . 673 K N . 50591 2 75 . 1 . 1 45 45 PHE H H 1 7.847 . . . . . . . . 674 F H . 50591 2 76 . 1 . 1 45 45 PHE N N 15 115.932 . . . . . . . . 674 F N . 50591 2 77 . 1 . 1 46 46 VAL H H 1 7.654 . . . . . . . . 675 V H . 50591 2 78 . 1 . 1 46 46 VAL N N 15 115.724 . . . . . . . . 675 V N . 50591 2 79 . 1 . 1 47 47 PHE H H 1 7.320 . . . . . . . . 676 F H . 50591 2 80 . 1 . 1 47 47 PHE N N 15 124.219 . . . . . . . . 676 F N . 50591 2 stop_ save_