data_30909 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30909 _Entry.Title ; Fusion Peptide of SARS-CoV-2 Spike Rearranges into a Wedge Inserted in Bilayered Micelles ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-05-20 _Entry.Accession_date 2021-05-20 _Entry.Last_release_date 2021-06-04 _Entry.Original_release_date 2021-06-04 _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 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 R. Koppisetti R. K. . . 30909 2 Y. Fulcher Y. G. . . 30909 3 S. 'Van Doren' S. R. . . 30909 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'Fusion Peptide' . 30909 'LIPID BINDING PROTEIN' . 30909 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30909 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 176 30909 '15N chemical shifts' 41 30909 '1H chemical shifts' 271 30909 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 . . 2023-02-24 2021-05-20 update BMRB 'update entry citation' 30909 1 . . 2021-08-09 2021-05-20 original author 'original release' 30909 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 7MY8 'BMRB Entry Tracking System' 30909 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30909 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 34375093 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Fusion Peptide of SARS-CoV-2 Spike Rearranges into a Wedge Inserted in Bilayered Micelles ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Am. Chem. Soc.' _Citation.Journal_name_full 'Journal of the American Chemical Society' _Citation.Journal_volume 143 _Citation.Journal_issue 33 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1520-5126 _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 13205 _Citation.Page_last 13211 _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 R. Koppisetti R. K. . . 30909 1 2 Y. Fulcher Y. G. . . 30909 1 3 S. 'Van Doren' S. R. . . 30909 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30909 _Assembly.ID 1 _Assembly.Name 'Spike protein S2' _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 . . . . . . 30909 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30909 _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 _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; SFIEDLLFNKVTLADAGFIK QYGDCLGDVAARDLICAQKF NG ; _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 42 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment 'residues 816-857' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 4585.220 _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 'Spike Fusion Peptide' common 30909 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 1 816 SER . 30909 1 2 817 PHE . 30909 1 3 818 ILE . 30909 1 4 819 GLU . 30909 1 5 820 ASP . 30909 1 6 821 LEU . 30909 1 7 822 LEU . 30909 1 8 823 PHE . 30909 1 9 824 ASN . 30909 1 10 825 LYS . 30909 1 11 826 VAL . 30909 1 12 827 THR . 30909 1 13 828 LEU . 30909 1 14 829 ALA . 30909 1 15 830 ASP . 30909 1 16 831 ALA . 30909 1 17 832 GLY . 30909 1 18 833 PHE . 30909 1 19 834 ILE . 30909 1 20 835 LYS . 30909 1 21 836 GLN . 30909 1 22 837 TYR . 30909 1 23 838 GLY . 30909 1 24 839 ASP . 30909 1 25 840 CYS . 30909 1 26 841 LEU . 30909 1 27 842 GLY . 30909 1 28 843 ASP . 30909 1 29 844 VAL . 30909 1 30 845 ALA . 30909 1 31 846 ALA . 30909 1 32 847 ARG . 30909 1 33 848 ASP . 30909 1 34 849 LEU . 30909 1 35 850 ILE . 30909 1 36 851 CYS . 30909 1 37 852 ALA . 30909 1 38 853 GLN . 30909 1 39 854 LYS . 30909 1 40 855 PHE . 30909 1 41 856 ASN . 30909 1 42 857 GLY . 30909 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . SER 1 1 30909 1 . PHE 2 2 30909 1 . ILE 3 3 30909 1 . GLU 4 4 30909 1 . ASP 5 5 30909 1 . LEU 6 6 30909 1 . LEU 7 7 30909 1 . PHE 8 8 30909 1 . ASN 9 9 30909 1 . LYS 10 10 30909 1 . VAL 11 11 30909 1 . THR 12 12 30909 1 . LEU 13 13 30909 1 . ALA 14 14 30909 1 . ASP 15 15 30909 1 . ALA 16 16 30909 1 . GLY 17 17 30909 1 . PHE 18 18 30909 1 . ILE 19 19 30909 1 . LYS 20 20 30909 1 . GLN 21 21 30909 1 . TYR 22 22 30909 1 . GLY 23 23 30909 1 . ASP 24 24 30909 1 . CYS 25 25 30909 1 . LEU 26 26 30909 1 . GLY 27 27 30909 1 . ASP 28 28 30909 1 . VAL 29 29 30909 1 . ALA 30 30 30909 1 . ALA 31 31 30909 1 . ARG 32 32 30909 1 . ASP 33 33 30909 1 . LEU 34 34 30909 1 . ILE 35 35 30909 1 . CYS 36 36 30909 1 . ALA 37 37 30909 1 . GLN 38 38 30909 1 . LYS 39 39 30909 1 . PHE 40 40 30909 1 . ASN 41 41 30909 1 . GLY 42 42 30909 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 30909 _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 . 'SARS coronavirus 2' SARS-CoV-2 . . Viruses . Betacoronavirus HCoV-SARS SARS-CoV-2 . . . . . . . . . . 'S, 2' . 30909 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 30909 _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 phage Ecwhy_1' . . 2419744 . . . . . . . . . . . . 30909 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30909 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.4 mM [U-99% 15N] Spike Fusion Peptide, Bicelles, 90% H2O/10% D2O' _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 'Spike Fusion Peptide, Bicelles' '[U-99% 15N]' . . 1 $entity_1 . . 0.4 . . mM . . . . 30909 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 30909 _Sample.ID 2 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.4 mM [U-99% 13C; U-99% 15N] Spike Fusion Peptide, Bicelles, 90% H2O/10% D2O' _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 'Spike Fusion Peptide, Bicelles' '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 0.4 . . mM . . . . 30909 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 30909 _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' 0 . M 30909 1 pH 5.0 . pH 30909 1 pressure 0 . Pa 30909 1 temperature 305 . K 30909 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30909 _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 'Woonghee Lee , Marco Tonelli , John L Markley' . . 30909 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 30909 1 'peak picking' . 30909 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30909 _Software.ID 2 _Software.Type . _Software.Name CYANA _Software.Version 3.0 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 30909 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 30909 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30909 _Software.ID 3 _Software.Type . _Software.Name GROMACS _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Berendsen . . 30909 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 30909 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 30909 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 30909 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _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 30909 _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 III' . 800 . . . 30909 1 2 NMR_spectrometer_2 Bruker 'AVANCE III' . 800 . . . 30909 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 30909 _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 TROSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30909 1 2 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 30909 1 3 '3D HNCO' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 30909 1 4 '3D HNCACO' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 30909 1 5 '3D CBCA(CO)NH' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 30909 1 6 '3D HNCACB' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 30909 1 7 '3D C(CO)NH' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 30909 1 8 '3D H(CCO)NH' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 30909 1 9 '3D HCCH-TOCSY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 30909 1 10 '3D 15N Separated NOESY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 30909 1 11 '3D 13C Separated NOESY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 30909 1 12 '3D 13C TROSY edited NOESY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 30909 1 13 '2D 13C (Hb)Cb(CgCd)Hd' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 30909 1 14 '2D 13C (Hb)Cb(CgCd)He' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 30909 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 30909 _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 protons' . . . . ppm 0.000 internal indirect 0.251449530 . . . . . 30909 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 30909 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.101329118 . . . . . 30909 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 30909 _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 1H-15N TROSY' . . . 30909 1 2 '2D 1H-13C HSQC aliphatic' . . . 30909 1 3 '3D HNCO' . . . 30909 1 4 '3D HNCACO' . . . 30909 1 5 '3D CBCA(CO)NH' . . . 30909 1 6 '3D HNCACB' . . . 30909 1 7 '3D C(CO)NH' . . . 30909 1 8 '3D H(CCO)NH' . . . 30909 1 9 '3D HCCH-TOCSY' . . . 30909 1 10 '3D 15N Separated NOESY' . . . 30909 1 11 '3D 13C Separated NOESY' . . . 30909 1 12 '3D 13C TROSY edited NOESY' . . . 30909 1 13 '2D 13C (Hb)Cb(CgCd)Hd' . . . 30909 1 14 '2D 13C (Hb)Cb(CgCd)He' . . . 30909 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 1 1 SER HA H 1 4.717 . . 1 . . . . A 816 SER HA . 30909 1 2 . 1 . 1 1 1 SER HB2 H 1 4.297 . . 2 . . . . A 816 SER HB2 . 30909 1 3 . 1 . 1 1 1 SER HB3 H 1 4.067 . . 2 . . . . A 816 SER HB3 . 30909 1 4 . 1 . 1 1 1 SER CB C 13 63.700 . . 1 . . . . A 816 SER CB . 30909 1 5 . 1 . 1 2 2 PHE HA H 1 4.497 . . 1 . . . . A 817 PHE HA . 30909 1 6 . 1 . 1 2 2 PHE HB2 H 1 3.357 . . 2 . . . . A 817 PHE HB2 . 30909 1 7 . 1 . 1 2 2 PHE HB3 H 1 3.092 . . 2 . . . . A 817 PHE HB3 . 30909 1 8 . 1 . 1 2 2 PHE HD1 H 1 7.287 . . 1 . . . . A 817 PHE HD1 . 30909 1 9 . 1 . 1 2 2 PHE HD2 H 1 7.287 . . 1 . . . . A 817 PHE HD2 . 30909 1 10 . 1 . 1 2 2 PHE HE1 H 1 7.232 . . 1 . . . . A 817 PHE HE1 . 30909 1 11 . 1 . 1 2 2 PHE HE2 H 1 7.232 . . 1 . . . . A 817 PHE HE2 . 30909 1 12 . 1 . 1 2 2 PHE C C 13 176.800 . . 1 . . . . A 817 PHE C . 30909 1 13 . 1 . 1 2 2 PHE CA C 13 60.670 . . 1 . . . . A 817 PHE CA . 30909 1 14 . 1 . 1 2 2 PHE CB C 13 39.060 . . 1 . . . . A 817 PHE CB . 30909 1 15 . 1 . 1 2 2 PHE CD1 C 13 131.260 . . 1 . . . . A 817 PHE CD1 . 30909 1 16 . 1 . 1 2 2 PHE CD2 C 13 131.260 . . 1 . . . . A 817 PHE CD2 . 30909 1 17 . 1 . 1 2 2 PHE CE1 C 13 130.030 . . 1 . . . . A 817 PHE CE1 . 30909 1 18 . 1 . 1 2 2 PHE CE2 C 13 130.030 . . 1 . . . . A 817 PHE CE2 . 30909 1 19 . 1 . 1 3 3 ILE H H 1 8.207 . . 1 . . . . A 818 ILE H . 30909 1 20 . 1 . 1 3 3 ILE HA H 1 3.624 . . 1 . . . . A 818 ILE HA . 30909 1 21 . 1 . 1 3 3 ILE HB H 1 1.794 . . 1 . . . . A 818 ILE HB . 30909 1 22 . 1 . 1 3 3 ILE HG12 H 1 1.461 . . 2 . . . . A 818 ILE HG12 . 30909 1 23 . 1 . 1 3 3 ILE HG13 H 1 1.174 . . 2 . . . . A 818 ILE HG13 . 30909 1 24 . 1 . 1 3 3 ILE HG21 H 1 0.857 . . 1 . . . . A 818 ILE HG21 . 30909 1 25 . 1 . 1 3 3 ILE HG22 H 1 0.857 . . 1 . . . . A 818 ILE HG22 . 30909 1 26 . 1 . 1 3 3 ILE HG23 H 1 0.857 . . 1 . . . . A 818 ILE HG23 . 30909 1 27 . 1 . 1 3 3 ILE HD11 H 1 0.858 . . 1 . . . . A 818 ILE HD11 . 30909 1 28 . 1 . 1 3 3 ILE HD12 H 1 0.858 . . 1 . . . . A 818 ILE HD12 . 30909 1 29 . 1 . 1 3 3 ILE HD13 H 1 0.858 . . 1 . . . . A 818 ILE HD13 . 30909 1 30 . 1 . 1 3 3 ILE C C 13 176.916 . . 1 . . . . A 818 ILE C . 30909 1 31 . 1 . 1 3 3 ILE CA C 13 63.103 . . 1 . . . . A 818 ILE CA . 30909 1 32 . 1 . 1 3 3 ILE CB C 13 37.050 . . 1 . . . . A 818 ILE CB . 30909 1 33 . 1 . 1 3 3 ILE CG1 C 13 28.172 . . 1 . . . . A 818 ILE CG1 . 30909 1 34 . 1 . 1 3 3 ILE CG2 C 13 17.111 . . 1 . . . . A 818 ILE CG2 . 30909 1 35 . 1 . 1 3 3 ILE CD1 C 13 12.050 . . 1 . . . . A 818 ILE CD1 . 30909 1 36 . 1 . 1 3 3 ILE N N 15 118.500 . . 1 . . . . A 818 ILE N . 30909 1 37 . 1 . 1 4 4 GLU H H 1 7.576 . . 1 . . . . A 819 GLU H . 30909 1 38 . 1 . 1 4 4 GLU HA H 1 3.803 . . 1 . . . . A 819 GLU HA . 30909 1 39 . 1 . 1 4 4 GLU HB2 H 1 2.094 . . 2 . . . . A 819 GLU HB2 . 30909 1 40 . 1 . 1 4 4 GLU HB3 H 1 2.094 . . 2 . . . . A 819 GLU HB3 . 30909 1 41 . 1 . 1 4 4 GLU HG2 H 1 2.255 . . 2 . . . . A 819 GLU HG2 . 30909 1 42 . 1 . 1 4 4 GLU HG3 H 1 2.183 . . 2 . . . . A 819 GLU HG3 . 30909 1 43 . 1 . 1 4 4 GLU C C 13 178.186 . . 1 . . . . A 819 GLU C . 30909 1 44 . 1 . 1 4 4 GLU CA C 13 59.619 . . 1 . . . . A 819 GLU CA . 30909 1 45 . 1 . 1 4 4 GLU CB C 13 29.463 . . 1 . . . . A 819 GLU CB . 30909 1 46 . 1 . 1 4 4 GLU CG C 13 36.738 . . 1 . . . . A 819 GLU CG . 30909 1 47 . 1 . 1 4 4 GLU N N 15 121.201 . . 1 . . . . A 819 GLU N . 30909 1 48 . 1 . 1 5 5 ASP H H 1 7.900 . . 1 . . . . A 820 ASP H . 30909 1 49 . 1 . 1 5 5 ASP HA H 1 4.349 . . 1 . . . . A 820 ASP HA . 30909 1 50 . 1 . 1 5 5 ASP HB2 H 1 2.755 . . 2 . . . . A 820 ASP HB2 . 30909 1 51 . 1 . 1 5 5 ASP HB3 H 1 2.540 . . 2 . . . . A 820 ASP HB3 . 30909 1 52 . 1 . 1 5 5 ASP C C 13 178.346 . . 1 . . . . A 820 ASP C . 30909 1 53 . 1 . 1 5 5 ASP CA C 13 56.769 . . 1 . . . . A 820 ASP CA . 30909 1 54 . 1 . 1 5 5 ASP CB C 13 39.768 . . 1 . . . . A 820 ASP CB . 30909 1 55 . 1 . 1 5 5 ASP N N 15 119.929 . . 1 . . . . A 820 ASP N . 30909 1 56 . 1 . 1 6 6 LEU H H 1 7.893 . . 1 . . . . A 821 LEU H . 30909 1 57 . 1 . 1 6 6 LEU HA H 1 4.042 . . 1 . . . . A 821 LEU HA . 30909 1 58 . 1 . 1 6 6 LEU HB2 H 1 1.473 . . 2 . . . . A 821 LEU HB2 . 30909 1 59 . 1 . 1 6 6 LEU HG H 1 1.508 . . 1 . . . . A 821 LEU HG . 30909 1 60 . 1 . 1 6 6 LEU HD11 H 1 0.770 . . 2 . . . . A 821 LEU HD11 . 30909 1 61 . 1 . 1 6 6 LEU HD12 H 1 0.770 . . 2 . . . . A 821 LEU HD12 . 30909 1 62 . 1 . 1 6 6 LEU HD13 H 1 0.770 . . 2 . . . . A 821 LEU HD13 . 30909 1 63 . 1 . 1 6 6 LEU C C 13 178.621 . . 1 . . . . A 821 LEU C . 30909 1 64 . 1 . 1 6 6 LEU CA C 13 56.856 . . 1 . . . . A 821 LEU CA . 30909 1 65 . 1 . 1 6 6 LEU CB C 13 42.277 . . 1 . . . . A 821 LEU CB . 30909 1 66 . 1 . 1 6 6 LEU CG C 13 26.111 . . 1 . . . . A 821 LEU CG . 30909 1 67 . 1 . 1 6 6 LEU CD1 C 13 23.819 . . 2 . . . . A 821 LEU CD1 . 30909 1 68 . 1 . 1 6 6 LEU N N 15 120.82 . . 1 . . . . A 821 LEU N . 30909 1 69 . 1 . 1 7 7 LEU H H 1 7.748 . . 1 . . . . A 822 LEU H . 30909 1 70 . 1 . 1 7 7 LEU HA H 1 4.027 . . 1 . . . . A 822 LEU HA . 30909 1 71 . 1 . 1 7 7 LEU HB2 H 1 1.512 . . 2 . . . . A 822 LEU HB2 . 30909 1 72 . 1 . 1 7 7 LEU HB3 H 1 1.166 . . 2 . . . . A 822 LEU HB3 . 30909 1 73 . 1 . 1 7 7 LEU HG H 1 1.635 . . 1 . . . . A 822 LEU HG . 30909 1 74 . 1 . 1 7 7 LEU HD11 H 1 0.749 . . 2 . . . . A 822 LEU HD11 . 30909 1 75 . 1 . 1 7 7 LEU HD12 H 1 0.749 . . 2 . . . . A 822 LEU HD12 . 30909 1 76 . 1 . 1 7 7 LEU HD13 H 1 0.749 . . 2 . . . . A 822 LEU HD13 . 30909 1 77 . 1 . 1 7 7 LEU HD21 H 1 0.711 . . 2 . . . . A 822 LEU HD21 . 30909 1 78 . 1 . 1 7 7 LEU HD22 H 1 0.711 . . 2 . . . . A 822 LEU HD22 . 30909 1 79 . 1 . 1 7 7 LEU HD23 H 1 0.711 . . 2 . . . . A 822 LEU HD23 . 30909 1 80 . 1 . 1 7 7 LEU C C 13 177.805 . . 1 . . . . A 822 LEU C . 30909 1 81 . 1 . 1 7 7 LEU CA C 13 56.414 . . 1 . . . . A 822 LEU CA . 30909 1 82 . 1 . 1 7 7 LEU CB C 13 41.920 . . 1 . . . . A 822 LEU CB . 30909 1 83 . 1 . 1 7 7 LEU CG C 13 25.909 . . 1 . . . . A 822 LEU CG . 30909 1 84 . 1 . 1 7 7 LEU CD1 C 13 24.576 . . 2 . . . . A 822 LEU CD1 . 30909 1 85 . 1 . 1 7 7 LEU CD2 C 13 22.510 . . 2 . . . . A 822 LEU CD2 . 30909 1 86 . 1 . 1 7 7 LEU N N 15 117.974 . . 1 . . . . A 822 LEU N . 30909 1 87 . 1 . 1 8 8 PHE H H 1 7.945 . . 1 . . . . A 823 PHE H . 30909 1 88 . 1 . 1 8 8 PHE HA H 1 4.619 . . 1 . . . . A 823 PHE HA . 30909 1 89 . 1 . 1 8 8 PHE HB2 H 1 3.320 . . 2 . . . . A 823 PHE HB2 . 30909 1 90 . 1 . 1 8 8 PHE HB3 H 1 3.025 . . 2 . . . . A 823 PHE HB3 . 30909 1 91 . 1 . 1 8 8 PHE HD1 H 1 7.337 . . 1 . . . . A 823 PHE HD1 . 30909 1 92 . 1 . 1 8 8 PHE HD2 H 1 7.337 . . 1 . . . . A 823 PHE HD2 . 30909 1 93 . 1 . 1 8 8 PHE HE1 H 1 7.287 . . 1 . . . . A 823 PHE HE1 . 30909 1 94 . 1 . 1 8 8 PHE HE2 H 1 7.287 . . 1 . . . . A 823 PHE HE2 . 30909 1 95 . 1 . 1 8 8 PHE C C 13 176.135 . . 1 . . . . A 823 PHE C . 30909 1 96 . 1 . 1 8 8 PHE CA C 13 57.583 . . 1 . . . . A 823 PHE CA . 30909 1 97 . 1 . 1 8 8 PHE CB C 13 38.478 . . 1 . . . . A 823 PHE CB . 30909 1 98 . 1 . 1 8 8 PHE CE1 C 13 130.100 . . 1 . . . . A 823 PHE CE1 . 30909 1 99 . 1 . 1 8 8 PHE CE2 C 13 130.100 . . 1 . . . . A 823 PHE CE2 . 30909 1 100 . 1 . 1 8 8 PHE N N 15 116.294 . . 1 . . . . A 823 PHE N . 30909 1 101 . 1 . 1 9 9 ASN H H 1 7.995 . . 1 . . . . A 824 ASN H . 30909 1 102 . 1 . 1 9 9 ASN HA H 1 4.665 . . 1 . . . . A 824 ASN HA . 30909 1 103 . 1 . 1 9 9 ASN HB2 H 1 2.988 . . 2 . . . . A 824 ASN HB2 . 30909 1 104 . 1 . 1 9 9 ASN HB3 H 1 2.808 . . 2 . . . . A 824 ASN HB3 . 30909 1 105 . 1 . 1 9 9 ASN C C 13 175.418 . . 1 . . . . A 824 ASN C . 30909 1 106 . 1 . 1 9 9 ASN CA C 13 53.755 . . 1 . . . . A 824 ASN CA . 30909 1 107 . 1 . 1 9 9 ASN CB C 13 38.456 . . 1 . . . . A 824 ASN CB . 30909 1 108 . 1 . 1 9 9 ASN N N 15 118.005 . . 1 . . . . A 824 ASN N . 30909 1 109 . 1 . 1 10 10 LYS H H 1 8.343 . . 1 . . . . A 825 LYS H . 30909 1 110 . 1 . 1 10 10 LYS HA H 1 4.298 . . 1 . . . . A 825 LYS HA . 30909 1 111 . 1 . 1 10 10 LYS HB2 H 1 1.907 . . 2 . . . . A 825 LYS HB2 . 30909 1 112 . 1 . 1 10 10 LYS HB3 H 1 1.790 . . 2 . . . . A 825 LYS HB3 . 30909 1 113 . 1 . 1 10 10 LYS HG2 H 1 1.462 . . 2 . . . . A 825 LYS HG2 . 30909 1 114 . 1 . 1 10 10 LYS HG3 H 1 1.422 . . 2 . . . . A 825 LYS HG3 . 30909 1 115 . 1 . 1 10 10 LYS HD2 H 1 1.664 . . 2 . . . . A 825 LYS HD2 . 30909 1 116 . 1 . 1 10 10 LYS HD3 H 1 1.664 . . 2 . . . . A 825 LYS HD3 . 30909 1 117 . 1 . 1 10 10 LYS HE2 H 1 2.961 . . 2 . . . . A 825 LYS HE2 . 30909 1 118 . 1 . 1 10 10 LYS HE3 H 1 2.961 . . 2 . . . . A 825 LYS HE3 . 30909 1 119 . 1 . 1 10 10 LYS C C 13 176.816 . . 1 . . . . A 825 LYS C . 30909 1 120 . 1 . 1 10 10 LYS CA C 13 56.519 . . 1 . . . . A 825 LYS CA . 30909 1 121 . 1 . 1 10 10 LYS CB C 13 32.647 . . 1 . . . . A 825 LYS CB . 30909 1 122 . 1 . 1 10 10 LYS CD C 13 28.215 . . 1 . . . . A 825 LYS CD . 30909 1 123 . 1 . 1 10 10 LYS CE C 13 41.353 . . 1 . . . . A 825 LYS CE . 30909 1 124 . 1 . 1 10 10 LYS N N 15 119.314 . . 1 . . . . A 825 LYS N . 30909 1 125 . 1 . 1 11 11 VAL H H 1 7.784 . . 1 . . . . A 826 VAL H . 30909 1 126 . 1 . 1 11 11 VAL HA H 1 4.200 . . 1 . . . . A 826 VAL HA . 30909 1 127 . 1 . 1 11 11 VAL HB H 1 2.101 . . 1 . . . . A 826 VAL HB . 30909 1 128 . 1 . 1 11 11 VAL HG11 H 1 0.900 . . 2 . . . . A 826 VAL HG11 . 30909 1 129 . 1 . 1 11 11 VAL HG12 H 1 0.900 . . 2 . . . . A 826 VAL HG12 . 30909 1 130 . 1 . 1 11 11 VAL HG13 H 1 0.900 . . 2 . . . . A 826 VAL HG13 . 30909 1 131 . 1 . 1 11 11 VAL HG21 H 1 0.866 . . 2 . . . . A 826 VAL HG21 . 30909 1 132 . 1 . 1 11 11 VAL HG22 H 1 0.866 . . 2 . . . . A 826 VAL HG22 . 30909 1 133 . 1 . 1 11 11 VAL HG23 H 1 0.866 . . 2 . . . . A 826 VAL HG23 . 30909 1 134 . 1 . 1 11 11 VAL C C 13 175.781 . . 1 . . . . A 826 VAL C . 30909 1 135 . 1 . 1 11 11 VAL CA C 13 61.805 . . 1 . . . . A 826 VAL CA . 30909 1 136 . 1 . 1 11 11 VAL CB C 13 32.935 . . 1 . . . . A 826 VAL CB . 30909 1 137 . 1 . 1 11 11 VAL CG1 C 13 20.585 . . 2 . . . . A 826 VAL CG1 . 30909 1 138 . 1 . 1 11 11 VAL CG2 C 13 20.167 . . 2 . . . . A 826 VAL CG2 . 30909 1 139 . 1 . 1 11 11 VAL N N 15 119.029 . . 1 . . . . A 826 VAL N . 30909 1 140 . 1 . 1 12 12 THR H H 1 8.228 . . 1 . . . . A 827 THR H . 30909 1 141 . 1 . 1 12 12 THR HA H 1 4.417 . . 1 . . . . A 827 THR HA . 30909 1 142 . 1 . 1 12 12 THR HB H 1 4.282 . . 1 . . . . A 827 THR HB . 30909 1 143 . 1 . 1 12 12 THR C C 13 175.121 . . 1 . . . . A 827 THR C . 30909 1 144 . 1 . 1 12 12 THR CA C 13 61.212 . . 1 . . . . A 827 THR CA . 30909 1 145 . 1 . 1 12 12 THR CB C 13 70.147 . . 1 . . . . A 827 THR CB . 30909 1 146 . 1 . 1 12 12 THR CG2 C 13 20.839 . . 1 . . . . A 827 THR CG2 . 30909 1 147 . 1 . 1 12 12 THR N N 15 117.344 . . 1 . . . . A 827 THR N . 30909 1 148 . 1 . 1 13 13 LEU H H 1 8.372 . . 1 . . . . A 828 LEU H . 30909 1 149 . 1 . 1 13 13 LEU HA H 1 4.232 . . 1 . . . . A 828 LEU HA . 30909 1 150 . 1 . 1 13 13 LEU HB2 H 1 1.702 . . 2 . . . . A 828 LEU HB2 . 30909 1 151 . 1 . 1 13 13 LEU HB3 H 1 1.583 . . 2 . . . . A 828 LEU HB3 . 30909 1 152 . 1 . 1 13 13 LEU HG H 1 1.669 . . 1 . . . . A 828 LEU HG . 30909 1 153 . 1 . 1 13 13 LEU HD11 H 1 0.904 . . 2 . . . . A 828 LEU HD11 . 30909 1 154 . 1 . 1 13 13 LEU HD12 H 1 0.904 . . 2 . . . . A 828 LEU HD12 . 30909 1 155 . 1 . 1 13 13 LEU HD13 H 1 0.904 . . 2 . . . . A 828 LEU HD13 . 30909 1 156 . 1 . 1 13 13 LEU HD21 H 1 0.850 . . 2 . . . . A 828 LEU HD21 . 30909 1 157 . 1 . 1 13 13 LEU HD22 H 1 0.850 . . 2 . . . . A 828 LEU HD22 . 30909 1 158 . 1 . 1 13 13 LEU HD23 H 1 0.850 . . 2 . . . . A 828 LEU HD23 . 30909 1 159 . 1 . 1 13 13 LEU C C 13 177.689 . . 1 . . . . A 828 LEU C . 30909 1 160 . 1 . 1 13 13 LEU CA C 13 55.978 . . 1 . . . . A 828 LEU CA . 30909 1 161 . 1 . 1 13 13 LEU CB C 13 41.822 . . 1 . . . . A 828 LEU CB . 30909 1 162 . 1 . 1 13 13 LEU CG C 13 26.200 . . 1 . . . . A 828 LEU CG . 30909 1 163 . 1 . 1 13 13 LEU CD1 C 13 24.042 . . 2 . . . . A 828 LEU CD1 . 30909 1 164 . 1 . 1 13 13 LEU CD2 C 13 23.043 . . 2 . . . . A 828 LEU CD2 . 30909 1 165 . 1 . 1 13 13 LEU N N 15 123.769 . . 1 . . . . A 828 LEU N . 30909 1 166 . 1 . 1 14 14 ALA H H 1 8.033 . . 1 . . . . A 829 ALA H . 30909 1 167 . 1 . 1 14 14 ALA HA H 1 4.207 . . 1 . . . . A 829 ALA HA . 30909 1 168 . 1 . 1 14 14 ALA HB1 H 1 1.378 . . 1 . . . . A 829 ALA HB1 . 30909 1 169 . 1 . 1 14 14 ALA HB2 H 1 1.378 . . 1 . . . . A 829 ALA HB2 . 30909 1 170 . 1 . 1 14 14 ALA HB3 H 1 1.378 . . 1 . . . . A 829 ALA HB3 . 30909 1 171 . 1 . 1 14 14 ALA C C 13 178.208 . . 1 . . . . A 829 ALA C . 30909 1 172 . 1 . 1 14 14 ALA CA C 13 52.545 . . 1 . . . . A 829 ALA CA . 30909 1 173 . 1 . 1 14 14 ALA CB C 13 18.616 . . 1 . . . . A 829 ALA CB . 30909 1 174 . 1 . 1 14 14 ALA N N 15 122.749 . . 1 . . . . A 829 ALA N . 30909 1 175 . 1 . 1 15 15 ASP H H 1 7.937 . . 1 . . . . A 830 ASP H . 30909 1 176 . 1 . 1 15 15 ASP HA H 1 4.562 . . 1 . . . . A 830 ASP HA . 30909 1 177 . 1 . 1 15 15 ASP HB2 H 1 2.752 . . 2 . . . . A 830 ASP HB2 . 30909 1 178 . 1 . 1 15 15 ASP HB3 H 1 2.636 . . 2 . . . . A 830 ASP HB3 . 30909 1 179 . 1 . 1 15 15 ASP C C 13 176.618 . . 1 . . . . A 830 ASP C . 30909 1 180 . 1 . 1 15 15 ASP CA C 13 54.323 . . 1 . . . . A 830 ASP CA . 30909 1 181 . 1 . 1 15 15 ASP CB C 13 41.380 . . 1 . . . . A 830 ASP CB . 30909 1 182 . 1 . 1 15 15 ASP N N 15 119.204 . . 1 . . . . A 830 ASP N . 30909 1 183 . 1 . 1 16 16 ALA H H 1 8.074 . . 1 . . . . A 831 ALA H . 30909 1 184 . 1 . 1 16 16 ALA HA H 1 4.212 . . 1 . . . . A 831 ALA HA . 30909 1 185 . 1 . 1 16 16 ALA HB1 H 1 1.382 . . 1 . . . . A 831 ALA HB1 . 30909 1 186 . 1 . 1 16 16 ALA HB2 H 1 1.382 . . 1 . . . . A 831 ALA HB2 . 30909 1 187 . 1 . 1 16 16 ALA HB3 H 1 1.382 . . 1 . . . . A 831 ALA HB3 . 30909 1 188 . 1 . 1 16 16 ALA C C 13 178.516 . . 1 . . . . A 831 ALA C . 30909 1 189 . 1 . 1 16 16 ALA CA C 13 52.779 . . 1 . . . . A 831 ALA CA . 30909 1 190 . 1 . 1 16 16 ALA CB C 13 18.491 . . 1 . . . . A 831 ALA CB . 30909 1 191 . 1 . 1 16 16 ALA N N 15 124.19 . . 1 . . . . A 831 ALA N . 30909 1 192 . 1 . 1 17 17 GLY H H 1 8.351 . . 1 . . . . A 832 GLY H . 30909 1 193 . 1 . 1 17 17 GLY HA2 H 1 3.942 . . 2 . . . . A 832 GLY HA2 . 30909 1 194 . 1 . 1 17 17 GLY HA3 H 1 3.826 . . 2 . . . . A 832 GLY HA3 . 30909 1 195 . 1 . 1 17 17 GLY C C 13 175.455 . . 1 . . . . A 832 GLY C . 30909 1 196 . 1 . 1 17 17 GLY CA C 13 45.540 . . 1 . . . . A 832 GLY CA . 30909 1 197 . 1 . 1 17 17 GLY N N 15 108.175 . . 1 . . . . A 832 GLY N . 30909 1 198 . 1 . 1 18 18 PHE H H 1 8.009 . . 1 . . . . A 833 PHE H . 30909 1 199 . 1 . 1 18 18 PHE HA H 1 4.495 . . 1 . . . . A 833 PHE HA . 30909 1 200 . 1 . 1 18 18 PHE HB2 H 1 3.155 . . 2 . . . . A 833 PHE HB2 . 30909 1 201 . 1 . 1 18 18 PHE HB3 H 1 3.155 . . 2 . . . . A 833 PHE HB3 . 30909 1 202 . 1 . 1 18 18 PHE HD1 H 1 7.257 . . 1 . . . . A 833 PHE HD1 . 30909 1 203 . 1 . 1 18 18 PHE HD2 H 1 7.257 . . 1 . . . . A 833 PHE HD2 . 30909 1 204 . 1 . 1 18 18 PHE HE1 H 1 7.257 . . 1 . . . . A 833 PHE HE1 . 30909 1 205 . 1 . 1 18 18 PHE HE2 H 1 7.257 . . 1 . . . . A 833 PHE HE2 . 30909 1 206 . 1 . 1 18 18 PHE C C 13 176.350 . . 1 . . . . A 833 PHE C . 30909 1 207 . 1 . 1 18 18 PHE CA C 13 59.075 . . 1 . . . . A 833 PHE CA . 30909 1 208 . 1 . 1 18 18 PHE CB C 13 39.083 . . 1 . . . . A 833 PHE CB . 30909 1 209 . 1 . 1 18 18 PHE CD1 C 13 131.100 . . 1 . . . . A 833 PHE CD1 . 30909 1 210 . 1 . 1 18 18 PHE CD2 C 13 131.100 . . 1 . . . . A 833 PHE CD2 . 30909 1 211 . 1 . 1 18 18 PHE CE1 C 13 130.360 . . 1 . . . . A 833 PHE CE1 . 30909 1 212 . 1 . 1 18 18 PHE CE2 C 13 130.360 . . 1 . . . . A 833 PHE CE2 . 30909 1 213 . 1 . 1 18 18 PHE N N 15 120.833 . . 1 . . . . A 833 PHE N . 30909 1 214 . 1 . 1 19 19 ILE H H 1 7.667 . . 1 . . . . A 834 ILE H . 30909 1 215 . 1 . 1 19 19 ILE HA H 1 3.890 . . 1 . . . . A 834 ILE HA . 30909 1 216 . 1 . 1 19 19 ILE HB H 1 1.869 . . 1 . . . . A 834 ILE HB . 30909 1 217 . 1 . 1 19 19 ILE HG12 H 1 1.429 . . 2 . . . . A 834 ILE HG12 . 30909 1 218 . 1 . 1 19 19 ILE HG13 H 1 1.089 . . 2 . . . . A 834 ILE HG13 . 30909 1 219 . 1 . 1 19 19 ILE HG21 H 1 0.859 . . 1 . . . . A 834 ILE HG21 . 30909 1 220 . 1 . 1 19 19 ILE HG22 H 1 0.859 . . 1 . . . . A 834 ILE HG22 . 30909 1 221 . 1 . 1 19 19 ILE HG23 H 1 0.859 . . 1 . . . . A 834 ILE HG23 . 30909 1 222 . 1 . 1 19 19 ILE HD11 H 1 0.820 . . 1 . . . . A 834 ILE HD11 . 30909 1 223 . 1 . 1 19 19 ILE HD12 H 1 0.820 . . 1 . . . . A 834 ILE HD12 . 30909 1 224 . 1 . 1 19 19 ILE HD13 H 1 0.820 . . 1 . . . . A 834 ILE HD13 . 30909 1 225 . 1 . 1 19 19 ILE C C 13 177.075 . . 1 . . . . A 834 ILE C . 30909 1 226 . 1 . 1 19 19 ILE CA C 13 62.021 . . 1 . . . . A 834 ILE CA . 30909 1 227 . 1 . 1 19 19 ILE CB C 13 37.882 . . 1 . . . . A 834 ILE CB . 30909 1 228 . 1 . 1 19 19 ILE CG1 C 13 27.211 . . 1 . . . . A 834 ILE CG1 . 30909 1 229 . 1 . 1 19 19 ILE CG2 C 13 16.798 . . 1 . . . . A 834 ILE CG2 . 30909 1 230 . 1 . 1 19 19 ILE CD1 C 13 12.074 . . 1 . . . . A 834 ILE CD1 . 30909 1 231 . 1 . 1 19 19 ILE N N 15 120.284 . . 1 . . . . A 834 ILE N . 30909 1 232 . 1 . 1 20 20 LYS H H 1 7.956 . . 1 . . . . A 835 LYS H . 30909 1 233 . 1 . 1 20 20 LYS HA H 1 4.117 . . 1 . . . . A 835 LYS HA . 30909 1 234 . 1 . 1 20 20 LYS HB2 H 1 1.788 . . 2 . . . . A 835 LYS HB2 . 30909 1 235 . 1 . 1 20 20 LYS HG2 H 1 1.431 . . 2 . . . . A 835 LYS HG2 . 30909 1 236 . 1 . 1 20 20 LYS HG3 H 1 1.385 . . 2 . . . . A 835 LYS HG3 . 30909 1 237 . 1 . 1 20 20 LYS HD2 H 1 1.664 . . 2 . . . . A 835 LYS HD2 . 30909 1 238 . 1 . 1 20 20 LYS HE2 H 1 2.957 . . 2 . . . . A 835 LYS HE2 . 30909 1 239 . 1 . 1 20 20 LYS C C 13 177.467 . . 1 . . . . A 835 LYS C . 30909 1 240 . 1 . 1 20 20 LYS CA C 13 57.444 . . 1 . . . . A 835 LYS CA . 30909 1 241 . 1 . 1 20 20 LYS CB C 13 32.411 . . 1 . . . . A 835 LYS CB . 30909 1 242 . 1 . 1 20 20 LYS CG C 13 24.132 . . 1 . . . . A 835 LYS CG . 30909 1 243 . 1 . 1 20 20 LYS CD C 13 28.215 . . 1 . . . . A 835 LYS CD . 30909 1 244 . 1 . 1 20 20 LYS CE C 13 41.315 . . 1 . . . . A 835 LYS CE . 30909 1 245 . 1 . 1 20 20 LYS N N 15 123.172 . . 1 . . . . A 835 LYS N . 30909 1 246 . 1 . 1 21 21 GLN H H 1 7.952 . . 1 . . . . A 836 GLN H . 30909 1 247 . 1 . 1 21 21 GLN HA H 1 4.157 . . 1 . . . . A 836 GLN HA . 30909 1 248 . 1 . 1 21 21 GLN HB2 H 1 1.886 . . 2 . . . . A 836 GLN HB2 . 30909 1 249 . 1 . 1 21 21 GLN HB3 H 1 1.886 . . 2 . . . . A 836 GLN HB3 . 30909 1 250 . 1 . 1 21 21 GLN HG2 H 1 2.127 . . 2 . . . . A 836 GLN HG2 . 30909 1 251 . 1 . 1 21 21 GLN HG3 H 1 2.127 . . 2 . . . . A 836 GLN HG3 . 30909 1 252 . 1 . 1 21 21 GLN C C 13 176.702 . . 1 . . . . A 836 GLN C . 30909 1 253 . 1 . 1 21 21 GLN CA C 13 56.513 . . 1 . . . . A 836 GLN CA . 30909 1 254 . 1 . 1 21 21 GLN CB C 13 28.960 . . 1 . . . . A 836 GLN CB . 30909 1 255 . 1 . 1 21 21 GLN CG C 13 32.903 . . 1 . . . . A 836 GLN CG . 30909 1 256 . 1 . 1 21 21 GLN N N 15 119.482 . . 1 . . . . A 836 GLN N . 30909 1 257 . 1 . 1 22 22 TYR H H 1 7.994 . . 1 . . . . A 837 TYR H . 30909 1 258 . 1 . 1 22 22 TYR HA H 1 4.436 . . 1 . . . . A 837 TYR HA . 30909 1 259 . 1 . 1 22 22 TYR HB2 H 1 3.027 . . 2 . . . . A 837 TYR HB2 . 30909 1 260 . 1 . 1 22 22 TYR HB3 H 1 2.734 . . 2 . . . . A 837 TYR HB3 . 30909 1 261 . 1 . 1 22 22 TYR HD1 H 1 7.007 . . 1 . . . . A 837 TYR HD1 . 30909 1 262 . 1 . 1 22 22 TYR HD2 H 1 7.007 . . 1 . . . . A 837 TYR HD2 . 30909 1 263 . 1 . 1 22 22 TYR HE1 H 1 6.727 . . 1 . . . . A 837 TYR HE1 . 30909 1 264 . 1 . 1 22 22 TYR HE2 H 1 6.727 . . 1 . . . . A 837 TYR HE2 . 30909 1 265 . 1 . 1 22 22 TYR C C 13 176.871 . . 1 . . . . A 837 TYR C . 30909 1 266 . 1 . 1 22 22 TYR CA C 13 58.694 . . 1 . . . . A 837 TYR CA . 30909 1 267 . 1 . 1 22 22 TYR CB C 13 38.610 . . 1 . . . . A 837 TYR CB . 30909 1 268 . 1 . 1 22 22 TYR CD1 C 13 132.100 . . 1 . . . . A 837 TYR CD1 . 30909 1 269 . 1 . 1 22 22 TYR CD2 C 13 132.100 . . 1 . . . . A 837 TYR CD2 . 30909 1 270 . 1 . 1 22 22 TYR N N 15 120.025 . . 1 . . . . A 837 TYR N . 30909 1 271 . 1 . 1 23 23 GLY H H 1 8.153 . . 1 . . . . A 838 GLY H . 30909 1 272 . 1 . 1 23 23 GLY HA2 H 1 3.941 . . 2 . . . . A 838 GLY HA2 . 30909 1 273 . 1 . 1 23 23 GLY HA3 H 1 3.829 . . 2 . . . . A 838 GLY HA3 . 30909 1 274 . 1 . 1 23 23 GLY C C 13 174.594 . . 1 . . . . A 838 GLY C . 30909 1 275 . 1 . 1 23 23 GLY CA C 13 45.804 . . 1 . . . . A 838 GLY CA . 30909 1 276 . 1 . 1 23 23 GLY N N 15 109.352 . . 1 . . . . A 838 GLY N . 30909 1 277 . 1 . 1 24 24 ASP H H 1 8.190 . . 1 . . . . A 839 ASP H . 30909 1 278 . 1 . 1 24 24 ASP HA H 1 4.511 . . 1 . . . . A 839 ASP HA . 30909 1 279 . 1 . 1 24 24 ASP HB2 H 1 3.058 . . 2 . . . . A 839 ASP HB2 . 30909 1 280 . 1 . 1 24 24 ASP HB3 H 1 2.671 . . 2 . . . . A 839 ASP HB3 . 30909 1 281 . 1 . 1 24 24 ASP C C 13 177.132 . . 1 . . . . A 839 ASP C . 30909 1 282 . 1 . 1 24 24 ASP CA C 13 54.552 . . 1 . . . . A 839 ASP CA . 30909 1 283 . 1 . 1 24 24 ASP CB C 13 40.453 . . 1 . . . . A 839 ASP CB . 30909 1 284 . 1 . 1 24 24 ASP N N 15 121.279 . . 1 . . . . A 839 ASP N . 30909 1 285 . 1 . 1 25 25 CYS H H 1 8.201 . . 1 . . . . A 840 CYS H . 30909 1 286 . 1 . 1 25 25 CYS HA H 1 4.624 . . 1 . . . . A 840 CYS HA . 30909 1 287 . 1 . 1 25 25 CYS HB2 H 1 3.260 . . 2 . . . . A 840 CYS HB2 . 30909 1 288 . 1 . 1 25 25 CYS HB3 H 1 3.068 . . 2 . . . . A 840 CYS HB3 . 30909 1 289 . 1 . 1 25 25 CYS C C 13 174.747 . . 1 . . . . A 840 CYS C . 30909 1 290 . 1 . 1 25 25 CYS CA C 13 55.730 . . 1 . . . . A 840 CYS CA . 30909 1 291 . 1 . 1 25 25 CYS CB C 13 40.440 . . 1 . . . . A 840 CYS CB . 30909 1 292 . 1 . 1 25 25 CYS N N 15 118.535 . . 1 . . . . A 840 CYS N . 30909 1 293 . 1 . 1 26 26 LEU H H 1 7.985 . . 1 . . . . A 841 LEU H . 30909 1 294 . 1 . 1 26 26 LEU HA H 1 4.359 . . 1 . . . . A 841 LEU HA . 30909 1 295 . 1 . 1 26 26 LEU HB2 H 1 1.697 . . 2 . . . . A 841 LEU HB2 . 30909 1 296 . 1 . 1 26 26 LEU HB3 H 1 1.568 . . 2 . . . . A 841 LEU HB3 . 30909 1 297 . 1 . 1 26 26 LEU HG H 1 1.629 . . 1 . . . . A 841 LEU HG . 30909 1 298 . 1 . 1 26 26 LEU HD11 H 1 0.877 . . 2 . . . . A 841 LEU HD11 . 30909 1 299 . 1 . 1 26 26 LEU HD12 H 1 0.877 . . 2 . . . . A 841 LEU HD12 . 30909 1 300 . 1 . 1 26 26 LEU HD13 H 1 0.877 . . 2 . . . . A 841 LEU HD13 . 30909 1 301 . 1 . 1 26 26 LEU HD21 H 1 0.831 . . 2 . . . . A 841 LEU HD21 . 30909 1 302 . 1 . 1 26 26 LEU HD22 H 1 0.831 . . 2 . . . . A 841 LEU HD22 . 30909 1 303 . 1 . 1 26 26 LEU HD23 H 1 0.831 . . 2 . . . . A 841 LEU HD23 . 30909 1 304 . 1 . 1 26 26 LEU C C 13 177.623 . . 1 . . . . A 841 LEU C . 30909 1 305 . 1 . 1 26 26 LEU CA C 13 54.960 . . 1 . . . . A 841 LEU CA . 30909 1 306 . 1 . 1 26 26 LEU CB C 13 42.269 . . 1 . . . . A 841 LEU CB . 30909 1 307 . 1 . 1 26 26 LEU CD1 C 13 24.458 . . 2 . . . . A 841 LEU CD1 . 30909 1 308 . 1 . 1 26 26 LEU CD2 C 13 22.565 . . 2 . . . . A 841 LEU CD2 . 30909 1 309 . 1 . 1 26 26 LEU N N 15 121.912 . . 1 . . . . A 841 LEU N . 30909 1 310 . 1 . 1 27 27 GLY H H 1 8.115 . . 1 . . . . A 842 GLY H . 30909 1 311 . 1 . 1 27 27 GLY HA2 H 1 3.975 . . 2 . . . . A 842 GLY HA2 . 30909 1 312 . 1 . 1 27 27 GLY HA3 H 1 3.933 . . 2 . . . . A 842 GLY HA3 . 30909 1 313 . 1 . 1 27 27 GLY C C 13 173.990 . . 1 . . . . A 842 GLY C . 30909 1 314 . 1 . 1 27 27 GLY CA C 13 44.928 . . 1 . . . . A 842 GLY CA . 30909 1 315 . 1 . 1 27 27 GLY N N 15 108.893 . . 1 . . . . A 842 GLY N . 30909 1 316 . 1 . 1 28 28 ASP H H 1 8.169 . . 1 . . . . A 843 ASP H . 30909 1 317 . 1 . 1 28 28 ASP HA H 1 4.586 . . 1 . . . . A 843 ASP HA . 30909 1 318 . 1 . 1 28 28 ASP HB2 H 1 2.748 . . 2 . . . . A 843 ASP HB2 . 30909 1 319 . 1 . 1 28 28 ASP HB3 H 1 2.638 . . 2 . . . . A 843 ASP HB3 . 30909 1 320 . 1 . 1 28 28 ASP C C 13 177.116 . . 1 . . . . A 843 ASP C . 30909 1 321 . 1 . 1 28 28 ASP CA C 13 54.210 . . 1 . . . . A 843 ASP CA . 30909 1 322 . 1 . 1 28 28 ASP CB C 13 40.773 . . 1 . . . . A 843 ASP CB . 30909 1 323 . 1 . 1 28 28 ASP N N 15 121.788 . . 1 . . . . A 843 ASP N . 30909 1 324 . 1 . 1 29 29 VAL H H 1 8.026 . . 1 . . . . A 844 VAL H . 30909 1 325 . 1 . 1 29 29 VAL HA H 1 3.943 . . 1 . . . . A 844 VAL HA . 30909 1 326 . 1 . 1 29 29 VAL HB H 1 2.130 . . 1 . . . . A 844 VAL HB . 30909 1 327 . 1 . 1 29 29 VAL HG11 H 1 0.944 . . 2 . . . . A 844 VAL HG11 . 30909 1 328 . 1 . 1 29 29 VAL HG12 H 1 0.944 . . 2 . . . . A 844 VAL HG12 . 30909 1 329 . 1 . 1 29 29 VAL HG13 H 1 0.944 . . 2 . . . . A 844 VAL HG13 . 30909 1 330 . 1 . 1 29 29 VAL HG21 H 1 0.948 . . 2 . . . . A 844 VAL HG21 . 30909 1 331 . 1 . 1 29 29 VAL HG22 H 1 0.948 . . 2 . . . . A 844 VAL HG22 . 30909 1 332 . 1 . 1 29 29 VAL HG23 H 1 0.948 . . 2 . . . . A 844 VAL HG23 . 30909 1 333 . 1 . 1 29 29 VAL C C 13 176.740 . . 1 . . . . A 844 VAL C . 30909 1 334 . 1 . 1 29 29 VAL CA C 13 63.133 . . 1 . . . . A 844 VAL CA . 30909 1 335 . 1 . 1 29 29 VAL CB C 13 32.124 . . 1 . . . . A 844 VAL CB . 30909 1 336 . 1 . 1 29 29 VAL CG1 C 13 20.400 . . 2 . . . . A 844 VAL CG1 . 30909 1 337 . 1 . 1 29 29 VAL CG2 C 13 19.978 . . 2 . . . . A 844 VAL CG2 . 30909 1 338 . 1 . 1 29 29 VAL N N 15 121.367 . . 1 . . . . A 844 VAL N . 30909 1 339 . 1 . 1 30 30 ALA H H 1 8.208 . . 1 . . . . A 845 ALA H . 30909 1 340 . 1 . 1 30 30 ALA HA H 1 4.235 . . 1 . . . . A 845 ALA HA . 30909 1 341 . 1 . 1 30 30 ALA HB1 H 1 1.403 . . 1 . . . . A 845 ALA HB1 . 30909 1 342 . 1 . 1 30 30 ALA HB2 H 1 1.403 . . 1 . . . . A 845 ALA HB2 . 30909 1 343 . 1 . 1 30 30 ALA HB3 H 1 1.403 . . 1 . . . . A 845 ALA HB3 . 30909 1 344 . 1 . 1 30 30 ALA C C 13 178.162 . . 1 . . . . A 845 ALA C . 30909 1 345 . 1 . 1 30 30 ALA CA C 13 52.862 . . 1 . . . . A 845 ALA CA . 30909 1 346 . 1 . 1 30 30 ALA CB C 13 18.585 . . 1 . . . . A 845 ALA CB . 30909 1 347 . 1 . 1 30 30 ALA N N 15 125.729 . . 1 . . . . A 845 ALA N . 30909 1 348 . 1 . 1 31 31 ALA H H 1 7.856 . . 1 . . . . A 846 ALA H . 30909 1 349 . 1 . 1 31 31 ALA HA H 1 4.272 . . 1 . . . . A 846 ALA HA . 30909 1 350 . 1 . 1 31 31 ALA HB1 H 1 1.426 . . 1 . . . . A 846 ALA HB1 . 30909 1 351 . 1 . 1 31 31 ALA HB2 H 1 1.426 . . 1 . . . . A 846 ALA HB2 . 30909 1 352 . 1 . 1 31 31 ALA HB3 H 1 1.426 . . 1 . . . . A 846 ALA HB3 . 30909 1 353 . 1 . 1 31 31 ALA C C 13 177.948 . . 1 . . . . A 846 ALA C . 30909 1 354 . 1 . 1 31 31 ALA CA C 13 52.977 . . 1 . . . . A 846 ALA CA . 30909 1 355 . 1 . 1 31 31 ALA CB C 13 18.657 . . 1 . . . . A 846 ALA CB . 30909 1 356 . 1 . 1 31 31 ALA N N 15 121.556 . . 1 . . . . A 846 ALA N . 30909 1 357 . 1 . 1 32 32 ARG H H 1 7.946 . . 1 . . . . A 847 ARG H . 30909 1 358 . 1 . 1 32 32 ARG HA H 1 4.179 . . 1 . . . . A 847 ARG HA . 30909 1 359 . 1 . 1 32 32 ARG HB2 H 1 1.888 . . 2 . . . . A 847 ARG HB2 . 30909 1 360 . 1 . 1 32 32 ARG HB3 H 1 1.831 . . 2 . . . . A 847 ARG HB3 . 30909 1 361 . 1 . 1 32 32 ARG HG2 H 1 1.674 . . 2 . . . . A 847 ARG HG2 . 30909 1 362 . 1 . 1 32 32 ARG HG3 H 1 1.614 . . 2 . . . . A 847 ARG HG3 . 30909 1 363 . 1 . 1 32 32 ARG HD2 H 1 3.179 . . 2 . . . . A 847 ARG HD2 . 30909 1 364 . 1 . 1 32 32 ARG HD3 H 1 3.179 . . 2 . . . . A 847 ARG HD3 . 30909 1 365 . 1 . 1 32 32 ARG C C 13 176.384 . . 1 . . . . A 847 ARG C . 30909 1 366 . 1 . 1 32 32 ARG CA C 13 56.729 . . 1 . . . . A 847 ARG CA . 30909 1 367 . 1 . 1 32 32 ARG CB C 13 30.303 . . 1 . . . . A 847 ARG CB . 30909 1 368 . 1 . 1 32 32 ARG CG C 13 26.214 . . 1 . . . . A 847 ARG CG . 30909 1 369 . 1 . 1 32 32 ARG CD C 13 42.738 . . 1 . . . . A 847 ARG CD . 30909 1 370 . 1 . 1 32 32 ARG N N 15 119.24 . . 1 . . . . A 847 ARG N . 30909 1 371 . 1 . 1 33 33 ASP H H 1 8.145 . . 1 . . . . A 848 ASP H . 30909 1 372 . 1 . 1 33 33 ASP HA H 1 4.225 . . 1 . . . . A 848 ASP HA . 30909 1 373 . 1 . 1 33 33 ASP HB2 H 1 2.719 . . 2 . . . . A 848 ASP HB2 . 30909 1 374 . 1 . 1 33 33 ASP HB3 H 1 2.648 . . 2 . . . . A 848 ASP HB3 . 30909 1 375 . 1 . 1 33 33 ASP C C 13 176.557 . . 1 . . . . A 848 ASP C . 30909 1 376 . 1 . 1 33 33 ASP CA C 13 54.175 . . 1 . . . . A 848 ASP CA . 30909 1 377 . 1 . 1 33 33 ASP CB C 13 40.981 . . 1 . . . . A 848 ASP CB . 30909 1 378 . 1 . 1 33 33 ASP N N 15 120.595 . . 1 . . . . A 848 ASP N . 30909 1 379 . 1 . 1 34 34 LEU H H 1 8.063 . . 1 . . . . A 849 LEU H . 30909 1 380 . 1 . 1 34 34 LEU HA H 1 4.240 . . 1 . . . . A 849 LEU HA . 30909 1 381 . 1 . 1 34 34 LEU HB2 H 1 1.705 . . 2 . . . . A 849 LEU HB2 . 30909 1 382 . 1 . 1 34 34 LEU HB3 H 1 1.594 . . 2 . . . . A 849 LEU HB3 . 30909 1 383 . 1 . 1 34 34 LEU HG H 1 1.640 . . 1 . . . . A 849 LEU HG . 30909 1 384 . 1 . 1 34 34 LEU HD11 H 1 0.911 . . 2 . . . . A 849 LEU HD11 . 30909 1 385 . 1 . 1 34 34 LEU HD12 H 1 0.911 . . 2 . . . . A 849 LEU HD12 . 30909 1 386 . 1 . 1 34 34 LEU HD13 H 1 0.911 . . 2 . . . . A 849 LEU HD13 . 30909 1 387 . 1 . 1 34 34 LEU HD21 H 1 0.856 . . 2 . . . . A 849 LEU HD21 . 30909 1 388 . 1 . 1 34 34 LEU HD22 H 1 0.856 . . 2 . . . . A 849 LEU HD22 . 30909 1 389 . 1 . 1 34 34 LEU HD23 H 1 0.856 . . 2 . . . . A 849 LEU HD23 . 30909 1 390 . 1 . 1 34 34 LEU C C 13 178.015 . . 1 . . . . A 849 LEU C . 30909 1 391 . 1 . 1 34 34 LEU CA C 13 56.124 . . 1 . . . . A 849 LEU CA . 30909 1 392 . 1 . 1 34 34 LEU CB C 13 42.010 . . 1 . . . . A 849 LEU CB . 30909 1 393 . 1 . 1 34 34 LEU CG C 13 26.223 . . 1 . . . . A 849 LEU CG . 30909 1 394 . 1 . 1 34 34 LEU CD1 C 13 24.167 . . 2 . . . . A 849 LEU CD1 . 30909 1 395 . 1 . 1 34 34 LEU CD2 C 13 22.847 . . 2 . . . . A 849 LEU CD2 . 30909 1 396 . 1 . 1 34 34 LEU N N 15 122.569 . . 1 . . . . A 849 LEU N . 30909 1 397 . 1 . 1 35 35 ILE H H 1 8.080 . . 1 . . . . A 850 ILE H . 30909 1 398 . 1 . 1 35 35 ILE HA H 1 4.090 . . 1 . . . . A 850 ILE HA . 30909 1 399 . 1 . 1 35 35 ILE HB H 1 1.924 . . 1 . . . . A 850 ILE HB . 30909 1 400 . 1 . 1 35 35 ILE HG12 H 1 1.492 . . 2 . . . . A 850 ILE HG12 . 30909 1 401 . 1 . 1 35 35 ILE HG13 H 1 1.200 . . 2 . . . . A 850 ILE HG13 . 30909 1 402 . 1 . 1 35 35 ILE HG21 H 1 0.877 . . 1 . . . . A 850 ILE HG21 . 30909 1 403 . 1 . 1 35 35 ILE HG22 H 1 0.877 . . 1 . . . . A 850 ILE HG22 . 30909 1 404 . 1 . 1 35 35 ILE HG23 H 1 0.877 . . 1 . . . . A 850 ILE HG23 . 30909 1 405 . 1 . 1 35 35 ILE HD11 H 1 0.827 . . 1 . . . . A 850 ILE HD11 . 30909 1 406 . 1 . 1 35 35 ILE HD12 H 1 0.827 . . 1 . . . . A 850 ILE HD12 . 30909 1 407 . 1 . 1 35 35 ILE HD13 H 1 0.827 . . 1 . . . . A 850 ILE HD13 . 30909 1 408 . 1 . 1 35 35 ILE C C 13 177.012 . . 1 . . . . A 850 ILE C . 30909 1 409 . 1 . 1 35 35 ILE CA C 13 61.776 . . 1 . . . . A 850 ILE CA . 30909 1 410 . 1 . 1 35 35 ILE CB C 13 38.099 . . 1 . . . . A 850 ILE CB . 30909 1 411 . 1 . 1 35 35 ILE CG1 C 13 27.034 . . 1 . . . . A 850 ILE CG1 . 30909 1 412 . 1 . 1 35 35 ILE CG2 C 13 16.947 . . 1 . . . . A 850 ILE CG2 . 30909 1 413 . 1 . 1 35 35 ILE CD1 C 13 12.180 . . 1 . . . . A 850 ILE CD1 . 30909 1 414 . 1 . 1 35 35 ILE N N 15 119.574 . . 1 . . . . A 850 ILE N . 30909 1 415 . 1 . 1 36 36 CYS H H 1 8.236 . . 1 . . . . A 851 CYS H . 30909 1 416 . 1 . 1 36 36 CYS HA H 1 4.623 . . 1 . . . . A 851 CYS HA . 30909 1 417 . 1 . 1 36 36 CYS HB2 H 1 3.206 . . 2 . . . . A 851 CYS HB2 . 30909 1 418 . 1 . 1 36 36 CYS HB3 H 1 3.070 . . 2 . . . . A 851 CYS HB3 . 30909 1 419 . 1 . 1 36 36 CYS C C 13 175.063 . . 1 . . . . A 851 CYS C . 30909 1 420 . 1 . 1 36 36 CYS CA C 13 55.792 . . 1 . . . . A 851 CYS CA . 30909 1 421 . 1 . 1 36 36 CYS CB C 13 39.279 . . 1 . . . . A 851 CYS CB . 30909 1 422 . 1 . 1 36 36 CYS N N 15 121.039 . . 1 . . . . A 851 CYS N . 30909 1 423 . 1 . 1 37 37 ALA H H 1 8.127 . . 1 . . . . A 852 ALA H . 30909 1 424 . 1 . 1 37 37 ALA HA H 1 4.259 . . 1 . . . . A 852 ALA HA . 30909 1 425 . 1 . 1 37 37 ALA HB1 H 1 1.425 . . 1 . . . . A 852 ALA HB1 . 30909 1 426 . 1 . 1 37 37 ALA HB2 H 1 1.425 . . 1 . . . . A 852 ALA HB2 . 30909 1 427 . 1 . 1 37 37 ALA HB3 H 1 1.425 . . 1 . . . . A 852 ALA HB3 . 30909 1 428 . 1 . 1 37 37 ALA C C 13 178.075 . . 1 . . . . A 852 ALA C . 30909 1 429 . 1 . 1 37 37 ALA CA C 13 52.807 . . 1 . . . . A 852 ALA CA . 30909 1 430 . 1 . 1 37 37 ALA CB C 13 18.797 . . 1 . . . . A 852 ALA CB . 30909 1 431 . 1 . 1 37 37 ALA N N 15 124.889 . . 1 . . . . A 852 ALA N . 30909 1 432 . 1 . 1 38 38 GLN H H 1 8.061 . . 1 . . . . A 853 GLN H . 30909 1 433 . 1 . 1 38 38 GLN HA H 1 4.223 . . 1 . . . . A 853 GLN HA . 30909 1 434 . 1 . 1 38 38 GLN HB2 H 1 2.038 . . 2 . . . . A 853 GLN HB2 . 30909 1 435 . 1 . 1 38 38 GLN HB3 H 1 1.972 . . 2 . . . . A 853 GLN HB3 . 30909 1 436 . 1 . 1 38 38 GLN HG2 H 1 2.332 . . 2 . . . . A 853 GLN HG2 . 30909 1 437 . 1 . 1 38 38 GLN C C 13 176.326 . . 1 . . . . A 853 GLN C . 30909 1 438 . 1 . 1 38 38 GLN CA C 13 55.955 . . 1 . . . . A 853 GLN CA . 30909 1 439 . 1 . 1 38 38 GLN CB C 13 28.966 . . 1 . . . . A 853 GLN CB . 30909 1 440 . 1 . 1 38 38 GLN CG C 13 33.130 . . 1 . . . . A 853 GLN CG . 30909 1 441 . 1 . 1 38 38 GLN N N 15 119.015 . . 1 . . . . A 853 GLN N . 30909 1 442 . 1 . 1 39 39 LYS H H 1 8.012 . . 1 . . . . A 854 LYS H . 30909 1 443 . 1 . 1 39 39 LYS HA H 1 4.242 . . 1 . . . . A 854 LYS HA . 30909 1 444 . 1 . 1 39 39 LYS HB2 H 1 1.665 . . 2 . . . . A 854 LYS HB2 . 30909 1 445 . 1 . 1 39 39 LYS HB3 H 1 1.665 . . 2 . . . . A 854 LYS HB3 . 30909 1 446 . 1 . 1 39 39 LYS HG2 H 1 1.313 . . 2 . . . . A 854 LYS HG2 . 30909 1 447 . 1 . 1 39 39 LYS HG3 H 1 1.284 . . 2 . . . . A 854 LYS HG3 . 30909 1 448 . 1 . 1 39 39 LYS HD2 H 1 1.604 . . 2 . . . . A 854 LYS HD2 . 30909 1 449 . 1 . 1 39 39 LYS HD3 H 1 1.604 . . 2 . . . . A 854 LYS HD3 . 30909 1 450 . 1 . 1 39 39 LYS HE2 H 1 2.926 . . 2 . . . . A 854 LYS HE2 . 30909 1 451 . 1 . 1 39 39 LYS HE3 H 1 2.926 . . 2 . . . . A 854 LYS HE3 . 30909 1 452 . 1 . 1 39 39 LYS C C 13 176.535 . . 1 . . . . A 854 LYS C . 30909 1 453 . 1 . 1 39 39 LYS CA C 13 56.005 . . 1 . . . . A 854 LYS CA . 30909 1 454 . 1 . 1 39 39 LYS CB C 13 32.783 . . 1 . . . . A 854 LYS CB . 30909 1 455 . 1 . 1 39 39 LYS CG C 13 23.807 . . 1 . . . . A 854 LYS CG . 30909 1 456 . 1 . 1 39 39 LYS CD C 13 28.201 . . 1 . . . . A 854 LYS CD . 30909 1 457 . 1 . 1 39 39 LYS CE C 13 41.303 . . 1 . . . . A 854 LYS CE . 30909 1 458 . 1 . 1 39 39 LYS N N 15 121.964 . . 1 . . . . A 854 LYS N . 30909 1 459 . 1 . 1 40 40 PHE H H 1 8.162 . . 1 . . . . A 855 PHE H . 30909 1 460 . 1 . 1 40 40 PHE HA H 1 4.619 . . 1 . . . . A 855 PHE HA . 30909 1 461 . 1 . 1 40 40 PHE HB2 H 1 3.155 . . 2 . . . . A 855 PHE HB2 . 30909 1 462 . 1 . 1 40 40 PHE HB3 H 1 3.001 . . 2 . . . . A 855 PHE HB3 . 30909 1 463 . 1 . 1 40 40 PHE HD1 H 1 7.267 . . 1 . . . . A 855 PHE HD1 . 30909 1 464 . 1 . 1 40 40 PHE HD2 H 1 7.267 . . 1 . . . . A 855 PHE HD2 . 30909 1 465 . 1 . 1 40 40 PHE HE1 H 1 7.297 . . 1 . . . . A 855 PHE HE1 . 30909 1 466 . 1 . 1 40 40 PHE HE2 H 1 7.297 . . 1 . . . . A 855 PHE HE2 . 30909 1 467 . 1 . 1 40 40 PHE C C 13 175.571 . . 1 . . . . A 855 PHE C . 30909 1 468 . 1 . 1 40 40 PHE CA C 13 57.520 . . 1 . . . . A 855 PHE CA . 30909 1 469 . 1 . 1 40 40 PHE CB C 13 39.356 . . 1 . . . . A 855 PHE CB . 30909 1 470 . 1 . 1 40 40 PHE CD1 C 13 131.100 . . 1 . . . . A 855 PHE CD1 . 30909 1 471 . 1 . 1 40 40 PHE CD2 C 13 131.100 . . 1 . . . . A 855 PHE CD2 . 30909 1 472 . 1 . 1 40 40 PHE CE1 C 13 130.450 . . 1 . . . . A 855 PHE CE1 . 30909 1 473 . 1 . 1 40 40 PHE CE2 C 13 130.450 . . 1 . . . . A 855 PHE CE2 . 30909 1 474 . 1 . 1 40 40 PHE N N 15 121.629 . . 1 . . . . A 855 PHE N . 30909 1 475 . 1 . 1 41 41 ASN H H 1 8.263 . . 1 . . . . A 856 ASN H . 30909 1 476 . 1 . 1 41 41 ASN HA H 1 4.714 . . 1 . . . . A 856 ASN HA . 30909 1 477 . 1 . 1 41 41 ASN HB2 H 1 2.806 . . 2 . . . . A 856 ASN HB2 . 30909 1 478 . 1 . 1 41 41 ASN HB3 H 1 2.666 . . 2 . . . . A 856 ASN HB3 . 30909 1 479 . 1 . 1 41 41 ASN C C 13 174.507 . . 1 . . . . A 856 ASN C . 30909 1 480 . 1 . 1 41 41 ASN CA C 13 52.589 . . 1 . . . . A 856 ASN CA . 30909 1 481 . 1 . 1 41 41 ASN CB C 13 39.182 . . 1 . . . . A 856 ASN CB . 30909 1 482 . 1 . 1 41 41 ASN N N 15 122.022 . . 1 . . . . A 856 ASN N . 30909 1 483 . 1 . 1 41 41 ASN ND2 N 15 114.1 . . 1 . . . . A 856 ASN ND2 . 30909 1 484 . 1 . 1 42 42 GLY H H 1 7.398 . . 1 . . . . A 857 GLY H . 30909 1 485 . 1 . 1 42 42 GLY HA2 H 1 3.681 . . 2 . . . . A 857 GLY HA2 . 30909 1 486 . 1 . 1 42 42 GLY C C 13 178.893 . . 1 . . . . A 857 GLY C . 30909 1 487 . 1 . 1 42 42 GLY CA C 13 45.948 . . 1 . . . . A 857 GLY CA . 30909 1 488 . 1 . 1 42 42 GLY N N 15 115.793 . . 1 . . . . A 857 GLY N . 30909 1 stop_ save_