data_34753 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34753 _Entry.Title ; Solution structure of TLR9 transmembrane and cytoplasmic juxtamembrane regions ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2022-08-15 _Entry.Accession_date 2022-08-15 _Entry.Last_release_date 2022-09-27 _Entry.Original_release_date 2022-09-27 _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 F. Kornilov F. D. . . 34753 2 A. Shabalkina A. V. . . 34753 3 M. Goncharuk M. V. . . 34753 4 S. Goncharuk S. A. . . 34753 5 A. Arseniev A. S. . . 34753 6 K. Mineev K. S. . . 34753 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'MEMBRANE PROTEIN' . 34753 PROTEIN . 34753 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34753 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 196 34753 '15N chemical shifts' 53 34753 '1H chemical shifts' 336 34753 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2023-03-14 . original BMRB . 34753 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 8AR3 'BMRB Entry Tracking System' 34753 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34753 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; The Architecture of Transmembrane and Cytoplasmic Juxtamembrane regions of Toll-like receptors ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD 0353 _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 F. Kornilov F. D. . . 34753 1 2 A. Shabalkina A. V. . . 34753 1 3 L. Cong L. . . . 34753 1 4 P. Volynsky P. E. . . 34753 1 5 E. Kot E. F. . . 34753 1 6 A. Kayushin A. L. . . 34753 1 7 V. Lushpa V. A. . . 34753 1 8 M. Goncharuk M. V. . . 34753 1 9 A. Arseniev A. S. . . 34753 1 10 S. Goncharuk S. A. . . 34753 1 11 W. Xiaohui W. . . . 34753 1 12 K. Mineev K. S. . . 34753 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34753 _Assembly.ID 1 _Assembly.Name 'Toll-like receptor 9' _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 . . . . . . 34753 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34753 _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 ; MEALSWDCFALSLLAVALGL GVPMLHHLCGWDLWYCFHLC LAWLPWRGRQ ; _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 50 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 5805.931 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . 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 1 811 MET . 34753 1 2 812 GLU . 34753 1 3 813 ALA . 34753 1 4 814 LEU . 34753 1 5 815 SER . 34753 1 6 816 TRP . 34753 1 7 817 ASP . 34753 1 8 818 CYS . 34753 1 9 819 PHE . 34753 1 10 820 ALA . 34753 1 11 821 LEU . 34753 1 12 822 SER . 34753 1 13 823 LEU . 34753 1 14 824 LEU . 34753 1 15 825 ALA . 34753 1 16 826 VAL . 34753 1 17 827 ALA . 34753 1 18 828 LEU . 34753 1 19 829 GLY . 34753 1 20 830 LEU . 34753 1 21 831 GLY . 34753 1 22 832 VAL . 34753 1 23 833 PRO . 34753 1 24 834 MET . 34753 1 25 835 LEU . 34753 1 26 836 HIS . 34753 1 27 837 HIS . 34753 1 28 838 LEU . 34753 1 29 839 CYS . 34753 1 30 840 GLY . 34753 1 31 841 TRP . 34753 1 32 842 ASP . 34753 1 33 843 LEU . 34753 1 34 844 TRP . 34753 1 35 845 TYR . 34753 1 36 846 CYS . 34753 1 37 847 PHE . 34753 1 38 848 HIS . 34753 1 39 849 LEU . 34753 1 40 850 CYS . 34753 1 41 851 LEU . 34753 1 42 852 ALA . 34753 1 43 853 TRP . 34753 1 44 854 LEU . 34753 1 45 855 PRO . 34753 1 46 856 TRP . 34753 1 47 857 ARG . 34753 1 48 858 GLY . 34753 1 49 859 ARG . 34753 1 50 860 GLN . 34753 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 . MET 1 1 34753 1 . GLU 2 2 34753 1 . ALA 3 3 34753 1 . LEU 4 4 34753 1 . SER 5 5 34753 1 . TRP 6 6 34753 1 . ASP 7 7 34753 1 . CYS 8 8 34753 1 . PHE 9 9 34753 1 . ALA 10 10 34753 1 . LEU 11 11 34753 1 . SER 12 12 34753 1 . LEU 13 13 34753 1 . LEU 14 14 34753 1 . ALA 15 15 34753 1 . VAL 16 16 34753 1 . ALA 17 17 34753 1 . LEU 18 18 34753 1 . GLY 19 19 34753 1 . LEU 20 20 34753 1 . GLY 21 21 34753 1 . VAL 22 22 34753 1 . PRO 23 23 34753 1 . MET 24 24 34753 1 . LEU 25 25 34753 1 . HIS 26 26 34753 1 . HIS 27 27 34753 1 . LEU 28 28 34753 1 . CYS 29 29 34753 1 . GLY 30 30 34753 1 . TRP 31 31 34753 1 . ASP 32 32 34753 1 . LEU 33 33 34753 1 . TRP 34 34 34753 1 . TYR 35 35 34753 1 . CYS 36 36 34753 1 . PHE 37 37 34753 1 . HIS 38 38 34753 1 . LEU 39 39 34753 1 . CYS 40 40 34753 1 . LEU 41 41 34753 1 . ALA 42 42 34753 1 . TRP 43 43 34753 1 . LEU 44 44 34753 1 . PRO 45 45 34753 1 . TRP 46 46 34753 1 . ARG 47 47 34753 1 . GLY 48 48 34753 1 . ARG 49 49 34753 1 . GLN 50 50 34753 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 34753 _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 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . 'TLR9, UNQ5798/PRO19605' . 34753 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 34753 _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' . . 562 Escherichia coli . . . . . . . . . . 34753 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34753 _Sample.ID 1 _Sample.Name . _Sample.Type micelle _Sample.Sub_type . _Sample.Details '1000 uM [U-13C; U-15N] protein, 119 mM LPPC, 41 mM LPPG, 20 mM potassium phosphate, 5 mM TCEP, 1 mM TSP, 95% H2O/5% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 protein '[U-13C; U-15N]' . . 1 $entity_1 . . 1000 . . uM . . . . 34753 1 2 LPPC 'natural abundance' . . . . . . 119 . . mM . . . . 34753 1 3 LPPG 'natural abundance' . . . . . . 41 . . mM . . . . 34753 1 4 'potassium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 34753 1 5 TCEP 'natural abundance' . . . . . . 5 . . mM . . . . 34753 1 6 TSP 'natural abundance' . . . . . . 1 . . mM . . . . 34753 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 34753 _Sample.ID 2 _Sample.Name . _Sample.Type micelle _Sample.Sub_type . _Sample.Details ; 180 uM [U-15N] protein, 84 mM LPPC, 22 mM LPPG, 30 mM potassium phosphate, 5 mM TCEP, 1 mM TSP, 28 mg/mL dGpG, 80 mM potassium chloride, 0.05 % w/v sodium azide, 95% H2O/5% D2O ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 protein [U-15N] . . 1 $entity_1 . . 180 . . uM . . . . 34753 2 2 LPPC 'natural abundance' . . . . . . 84 . . mM . . . . 34753 2 3 LPPG 'natural abundance' . . . . . . 22 . . mM . . . . 34753 2 4 'potassium phosphate' 'natural abundance' . . . . . . 30 . . mM . . . . 34753 2 5 TCEP 'natural abundance' . . . . . . 5 . . mM . . . . 34753 2 6 TSP 'natural abundance' . . . . . . 1 . . mM . . . . 34753 2 7 dGpG 'natural abundance' . . . . . . 28 . . mg/mL . . . . 34753 2 8 'potassium chloride' 'natural abundance' . . . . . . 80 . . mM . . . . 34753 2 9 'sodium azide' 'natural abundance' . . . . . . 0.05 . . '% w/v' . . . . 34753 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 34753 _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' 50 . mM 34753 1 pH 7.0 0.1 pH 34753 1 pressure 1 . atm 34753 1 temperature 318 . K 34753 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 34753 _Sample_condition_list.ID 2 _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' 170 . mM 34753 2 pH 7.0 0.1 pH 34753 2 pressure 1 . atm 34753 2 temperature 318 . K 34753 2 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34753 _Software.ID 1 _Software.Type . _Software.Name CYANA _Software.Version 3.98.13 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 34753 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 34753 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34753 _Software.ID 2 _Software.Type . _Software.Name TopSpin _Software.Version 3.0 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 34753 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 34753 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34753 _Software.ID 3 _Software.Type . _Software.Name CARA _Software.Version 1.9.7.1 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 34753 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 34753 3 'peak picking' . 34753 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 34753 _Software.ID 4 _Software.Type . _Software.Name qMDD _Software.Version 3.2 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Maxim Mayzel, Krzysztof Kazimierczuk, Vladislav Orekhov' . . 34753 4 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 34753 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 34753 _Software.ID 5 _Software.Type . _Software.Name PyMOL _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schrodinger, Inc.' . . 34753 5 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 34753 5 stop_ save_ save_software_6 _Software.Sf_category software _Software.Sf_framecode software_6 _Software.Entry_ID 34753 _Software.ID 6 _Software.Type . _Software.Name MOLMOL _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Koradi, Billeter and Wuthrich' . . 34753 6 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 34753 6 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 34753 _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 600 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 34753 _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 34753 _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' . 600 . . . 34753 1 2 NMR_spectrometer_2 Bruker 'AVANCE III' . 800 . . . 34753 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 34753 _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 . . . . . . . . . . . . . . . . . 34753 1 2 '2D 1H-13C HSQC aliphatic constant time' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34753 1 3 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34753 1 4 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34753 1 5 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34753 1 6 '3D HNCA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34753 1 7 '3D HN(CO)CA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34753 1 8 '3D HCCH-TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34753 1 9 '3D 1H-15N NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34753 1 10 '3D 1H-13C NOESY aliphatic' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34753 1 11 '2D CBHD aromatic' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34753 1 12 '3D hCCH-COSY aromatic' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34753 1 13 '2D 1H-15N HSQC' no . . . . . . . . . . . . 2 $sample_2 anisotropic . . 2 $sample_conditions_2 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 34753 1 14 '2D 1H-15N IPAP-HSQC' no . . . . . . . . . . . . 2 $sample_2 anisotropic . . 2 $sample_conditions_2 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 34753 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 34753 _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 TSP 'methyl carbons' . . . . ppm 2.7 internal direct 0.251449530 . . . . . 34753 1 H 1 TSP 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 34753 1 N 15 TSP 'methyl protons' . . . . ppm 0.000 internal indirect 0.101329118 . . . . . 34753 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 34753 _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 HSQC' . . . 34753 1 2 '2D 1H-13C HSQC aliphatic constant time' . . . 34753 1 3 '2D 1H-13C HSQC aliphatic' . . . 34753 1 4 '2D 1H-13C HSQC aromatic' . . . 34753 1 5 '3D HNCO' . . . 34753 1 6 '3D HNCA' . . . 34753 1 7 '3D HN(CO)CA' . . . 34753 1 8 '3D HCCH-TOCSY' . . . 34753 1 9 '3D 1H-15N NOESY' . . . 34753 1 10 '3D 1H-13C NOESY aliphatic' . . . 34753 1 11 '2D CBHD aromatic' . . . 34753 1 12 '3D hCCH-COSY aromatic' . . . 34753 1 13 '2D 1H-15N HSQC' . . . 34753 1 14 '2D 1H-15N IPAP-HSQC' . . . 34753 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 MET H H 1 8.531 0.020 . 1 . . . . A 811 MET H1 . 34753 1 2 . 1 . 1 1 1 MET HA H 1 4.471 0.020 . 1 . . . . A 811 MET HA . 34753 1 3 . 1 . 1 1 1 MET HB2 H 1 2.137 0.020 . 2 . . . . A 811 MET HB2 . 34753 1 4 . 1 . 1 1 1 MET HB3 H 1 2.049 0.020 . 2 . . . . A 811 MET HB3 . 34753 1 5 . 1 . 1 1 1 MET HG2 H 1 2.634 0.020 . 2 . . . . A 811 MET HG2 . 34753 1 6 . 1 . 1 1 1 MET HG3 H 1 2.575 0.020 . 2 . . . . A 811 MET HG3 . 34753 1 7 . 1 . 1 1 1 MET C C 13 176.403 0.400 . 1 . . . . A 811 MET C . 34753 1 8 . 1 . 1 1 1 MET CA C 13 55.125 0.400 . 1 . . . . A 811 MET CA . 34753 1 9 . 1 . 1 1 1 MET CB C 13 33.471 0.400 . 1 . . . . A 811 MET CB . 34753 1 10 . 1 . 1 1 1 MET CG C 13 32.512 0.400 . 1 . . . . A 811 MET CG . 34753 1 11 . 1 . 1 1 1 MET N N 15 127.805 0.400 . 1 . . . . A 811 MET N . 34753 1 12 . 1 . 1 2 2 GLU H H 1 8.727 0.020 . 1 . . . . A 812 GLU H . 34753 1 13 . 1 . 1 2 2 GLU HA H 1 4.227 0.020 . 1 . . . . A 812 GLU HA . 34753 1 14 . 1 . 1 2 2 GLU HB2 H 1 2.077 0.020 . 2 . . . . A 812 GLU HB2 . 34753 1 15 . 1 . 1 2 2 GLU HB3 H 1 2.002 0.020 . 2 . . . . A 812 GLU HB3 . 34753 1 16 . 1 . 1 2 2 GLU HG2 H 1 2.301 0.020 . 2 . . . . A 812 GLU HG2 . 34753 1 17 . 1 . 1 2 2 GLU HG3 H 1 2.301 0.020 . 2 . . . . A 812 GLU HG3 . 34753 1 18 . 1 . 1 2 2 GLU C C 13 176.413 0.400 . 1 . . . . A 812 GLU C . 34753 1 19 . 1 . 1 2 2 GLU CA C 13 57.798 0.400 . 1 . . . . A 812 GLU CA . 34753 1 20 . 1 . 1 2 2 GLU CB C 13 29.975 0.400 . 1 . . . . A 812 GLU CB . 34753 1 21 . 1 . 1 2 2 GLU CG C 13 36.527 0.400 . 1 . . . . A 812 GLU CG . 34753 1 22 . 1 . 1 2 2 GLU N N 15 120.995 0.400 . 1 . . . . A 812 GLU N . 34753 1 23 . 1 . 1 3 3 ALA H H 1 7.994 0.020 . 1 . . . . A 813 ALA H . 34753 1 24 . 1 . 1 3 3 ALA HA H 1 4.284 0.020 . 1 . . . . A 813 ALA HA . 34753 1 25 . 1 . 1 3 3 ALA HB1 H 1 1.386 0.020 . 1 . . . . A 813 ALA HB1 . 34753 1 26 . 1 . 1 3 3 ALA HB2 H 1 1.386 0.020 . 1 . . . . A 813 ALA HB2 . 34753 1 27 . 1 . 1 3 3 ALA HB3 H 1 1.386 0.020 . 1 . . . . A 813 ALA HB3 . 34753 1 28 . 1 . 1 3 3 ALA C C 13 177.219 0.400 . 1 . . . . A 813 ALA C . 34753 1 29 . 1 . 1 3 3 ALA CA C 13 52.602 0.400 . 1 . . . . A 813 ALA CA . 34753 1 30 . 1 . 1 3 3 ALA CB C 13 19.642 0.400 . 1 . . . . A 813 ALA CB . 34753 1 31 . 1 . 1 3 3 ALA N N 15 122.193 0.400 . 1 . . . . A 813 ALA N . 34753 1 32 . 1 . 1 4 4 LEU H H 1 7.754 0.020 . 1 . . . . A 814 LEU H . 34753 1 33 . 1 . 1 4 4 LEU HA H 1 4.330 0.020 . 1 . . . . A 814 LEU HA . 34753 1 34 . 1 . 1 4 4 LEU HB2 H 1 1.615 0.020 . 2 . . . . A 814 LEU HB2 . 34753 1 35 . 1 . 1 4 4 LEU HB3 H 1 1.478 0.020 . 2 . . . . A 814 LEU HB3 . 34753 1 36 . 1 . 1 4 4 LEU HG H 1 1.661 0.020 . 1 . . . . A 814 LEU HG . 34753 1 37 . 1 . 1 4 4 LEU HD11 H 1 0.818 0.020 . 2 . . . . A 814 LEU HD11 . 34753 1 38 . 1 . 1 4 4 LEU HD12 H 1 0.818 0.020 . 2 . . . . A 814 LEU HD12 . 34753 1 39 . 1 . 1 4 4 LEU HD13 H 1 0.818 0.020 . 2 . . . . A 814 LEU HD13 . 34753 1 40 . 1 . 1 4 4 LEU HD21 H 1 0.886 0.020 . 2 . . . . A 814 LEU HD21 . 34753 1 41 . 1 . 1 4 4 LEU HD22 H 1 0.886 0.020 . 2 . . . . A 814 LEU HD22 . 34753 1 42 . 1 . 1 4 4 LEU HD23 H 1 0.886 0.020 . 2 . . . . A 814 LEU HD23 . 34753 1 43 . 1 . 1 4 4 LEU C C 13 176.217 0.400 . 1 . . . . A 814 LEU C . 34753 1 44 . 1 . 1 4 4 LEU CA C 13 55.042 0.400 . 1 . . . . A 814 LEU CA . 34753 1 45 . 1 . 1 4 4 LEU CB C 13 42.791 0.400 . 1 . . . . A 814 LEU CB . 34753 1 46 . 1 . 1 4 4 LEU CG C 13 27.328 0.400 . 1 . . . . A 814 LEU CG . 34753 1 47 . 1 . 1 4 4 LEU CD1 C 13 24.209 0.400 . 2 . . . . A 814 LEU CD1 . 34753 1 48 . 1 . 1 4 4 LEU CD2 C 13 25.516 0.400 . 2 . . . . A 814 LEU CD2 . 34753 1 49 . 1 . 1 4 4 LEU N N 15 119.491 0.400 . 1 . . . . A 814 LEU N . 34753 1 50 . 1 . 1 5 5 SER H H 1 7.872 0.020 . 1 . . . . A 815 SER H . 34753 1 51 . 1 . 1 5 5 SER HA H 1 4.254 0.020 . 1 . . . . A 815 SER HA . 34753 1 52 . 1 . 1 5 5 SER HB2 H 1 4.055 0.020 . 2 . . . . A 815 SER HB2 . 34753 1 53 . 1 . 1 5 5 SER HB3 H 1 3.934 0.020 . 2 . . . . A 815 SER HB3 . 34753 1 54 . 1 . 1 5 5 SER C C 13 175.566 0.400 . 1 . . . . A 815 SER C . 34753 1 55 . 1 . 1 5 5 SER CA C 13 57.446 0.400 . 1 . . . . A 815 SER CA . 34753 1 56 . 1 . 1 5 5 SER CB C 13 62.981 0.400 . 1 . . . . A 815 SER CB . 34753 1 57 . 1 . 1 5 5 SER N N 15 115.758 0.400 . 1 . . . . A 815 SER N . 34753 1 58 . 1 . 1 6 6 TRP H H 1 8.610 0.020 . 1 . . . . A 816 TRP H . 34753 1 59 . 1 . 1 6 6 TRP HA H 1 4.532 0.020 . 1 . . . . A 816 TRP HA . 34753 1 60 . 1 . 1 6 6 TRP HB2 H 1 3.393 0.020 . 2 . . . . A 816 TRP HB2 . 34753 1 61 . 1 . 1 6 6 TRP HB3 H 1 3.325 0.020 . 2 . . . . A 816 TRP HB3 . 34753 1 62 . 1 . 1 6 6 TRP HD1 H 1 7.457 0.020 . 1 . . . . A 816 TRP HD1 . 34753 1 63 . 1 . 1 6 6 TRP HE1 H 1 10.319 0.020 . 1 . . . . A 816 TRP HE1 . 34753 1 64 . 1 . 1 6 6 TRP C C 13 176.827 0.400 . 1 . . . . A 816 TRP C . 34753 1 65 . 1 . 1 6 6 TRP CA C 13 59.734 0.400 . 1 . . . . A 816 TRP CA . 34753 1 66 . 1 . 1 6 6 TRP CB C 13 29.678 0.400 . 1 . . . . A 816 TRP CB . 34753 1 67 . 1 . 1 6 6 TRP N N 15 123.385 0.400 . 1 . . . . A 816 TRP N . 34753 1 68 . 1 . 1 6 6 TRP NE1 N 15 129.491 0.400 . 1 . . . . A 816 TRP NE1 . 34753 1 69 . 1 . 1 7 7 ASP H H 1 8.520 0.020 . 1 . . . . A 817 ASP H . 34753 1 70 . 1 . 1 7 7 ASP HA H 1 4.262 0.020 . 1 . . . . A 817 ASP HA . 34753 1 71 . 1 . 1 7 7 ASP HB2 H 1 2.557 0.020 . 2 . . . . A 817 ASP HB2 . 34753 1 72 . 1 . 1 7 7 ASP HB3 H 1 2.397 0.020 . 2 . . . . A 817 ASP HB3 . 34753 1 73 . 1 . 1 7 7 ASP C C 13 177.292 0.400 . 1 . . . . A 817 ASP C . 34753 1 74 . 1 . 1 7 7 ASP CA C 13 56.374 0.400 . 1 . . . . A 817 ASP CA . 34753 1 75 . 1 . 1 7 7 ASP CB C 13 39.849 0.400 . 1 . . . . A 817 ASP CB . 34753 1 76 . 1 . 1 7 7 ASP N N 15 118.004 0.400 . 1 . . . . A 817 ASP N . 34753 1 77 . 1 . 1 8 8 CYS H H 1 7.766 0.020 . 1 . . . . A 818 CYS H . 34753 1 78 . 1 . 1 8 8 CYS HA H 1 4.328 0.020 . 1 . . . . A 818 CYS HA . 34753 1 79 . 1 . 1 8 8 CYS HB2 H 1 3.030 0.020 . 2 . . . . A 818 CYS HB2 . 34753 1 80 . 1 . 1 8 8 CYS HB3 H 1 3.030 0.020 . 2 . . . . A 818 CYS HB3 . 34753 1 81 . 1 . 1 8 8 CYS C C 13 176.847 0.400 . 1 . . . . A 818 CYS C . 34753 1 82 . 1 . 1 8 8 CYS CA C 13 61.127 0.400 . 1 . . . . A 818 CYS CA . 34753 1 83 . 1 . 1 8 8 CYS CB C 13 27.632 0.400 . 1 . . . . A 818 CYS CB . 34753 1 84 . 1 . 1 8 8 CYS N N 15 118.222 0.400 . 1 . . . . A 818 CYS N . 34753 1 85 . 1 . 1 9 9 PHE H H 1 8.358 0.020 . 1 . . . . A 819 PHE H . 34753 1 86 . 1 . 1 9 9 PHE HA H 1 4.405 0.020 . 1 . . . . A 819 PHE HA . 34753 1 87 . 1 . 1 9 9 PHE HB2 H 1 3.262 0.020 . 2 . . . . A 819 PHE HB2 . 34753 1 88 . 1 . 1 9 9 PHE HB3 H 1 3.262 0.020 . 2 . . . . A 819 PHE HB3 . 34753 1 89 . 1 . 1 9 9 PHE HD1 H 1 7.260 0.020 . 1 . . . . A 819 PHE HD1 . 34753 1 90 . 1 . 1 9 9 PHE HD2 H 1 7.260 0.020 . 1 . . . . A 819 PHE HD2 . 34753 1 91 . 1 . 1 9 9 PHE C C 13 176.816 0.400 . 1 . . . . A 819 PHE C . 34753 1 92 . 1 . 1 9 9 PHE CA C 13 60.826 0.400 . 1 . . . . A 819 PHE CA . 34753 1 93 . 1 . 1 9 9 PHE CB C 13 39.514 0.400 . 1 . . . . A 819 PHE CB . 34753 1 94 . 1 . 1 9 9 PHE N N 15 122.024 0.400 . 1 . . . . A 819 PHE N . 34753 1 95 . 1 . 1 10 10 ALA H H 1 8.397 0.020 . 1 . . . . A 820 ALA H . 34753 1 96 . 1 . 1 10 10 ALA HA H 1 3.933 0.020 . 1 . . . . A 820 ALA HA . 34753 1 97 . 1 . 1 10 10 ALA HB1 H 1 1.509 0.020 . 1 . . . . A 820 ALA HB1 . 34753 1 98 . 1 . 1 10 10 ALA HB2 H 1 1.509 0.020 . 1 . . . . A 820 ALA HB2 . 34753 1 99 . 1 . 1 10 10 ALA HB3 H 1 1.509 0.020 . 1 . . . . A 820 ALA HB3 . 34753 1 100 . 1 . 1 10 10 ALA C C 13 178.811 0.400 . 1 . . . . A 820 ALA C . 34753 1 101 . 1 . 1 10 10 ALA CA C 13 55.493 0.400 . 1 . . . . A 820 ALA CA . 34753 1 102 . 1 . 1 10 10 ALA CB C 13 18.900 0.400 . 1 . . . . A 820 ALA CB . 34753 1 103 . 1 . 1 10 10 ALA N N 15 121.391 0.400 . 1 . . . . A 820 ALA N . 34753 1 104 . 1 . 1 11 11 LEU H H 1 7.985 0.020 . 1 . . . . A 821 LEU H . 34753 1 105 . 1 . 1 11 11 LEU HA H 1 4.107 0.020 . 1 . . . . A 821 LEU HA . 34753 1 106 . 1 . 1 11 11 LEU HB2 H 1 1.898 0.020 . 2 . . . . A 821 LEU HB2 . 34753 1 107 . 1 . 1 11 11 LEU HB3 H 1 1.645 0.020 . 2 . . . . A 821 LEU HB3 . 34753 1 108 . 1 . 1 11 11 LEU HG H 1 1.837 0.020 . 1 . . . . A 821 LEU HG . 34753 1 109 . 1 . 1 11 11 LEU HD11 H 1 0.979 0.020 . 2 . . . . A 821 LEU HD11 . 34753 1 110 . 1 . 1 11 11 LEU HD12 H 1 0.979 0.020 . 2 . . . . A 821 LEU HD12 . 34753 1 111 . 1 . 1 11 11 LEU HD13 H 1 0.979 0.020 . 2 . . . . A 821 LEU HD13 . 34753 1 112 . 1 . 1 11 11 LEU HD21 H 1 0.914 0.020 . 2 . . . . A 821 LEU HD21 . 34753 1 113 . 1 . 1 11 11 LEU HD22 H 1 0.914 0.020 . 2 . . . . A 821 LEU HD22 . 34753 1 114 . 1 . 1 11 11 LEU HD23 H 1 0.914 0.020 . 2 . . . . A 821 LEU HD23 . 34753 1 115 . 1 . 1 11 11 LEU C C 13 179.751 0.400 . 1 . . . . A 821 LEU C . 34753 1 116 . 1 . 1 11 11 LEU CA C 13 57.953 0.400 . 1 . . . . A 821 LEU CA . 34753 1 117 . 1 . 1 11 11 LEU CB C 13 41.601 0.400 . 1 . . . . A 821 LEU CB . 34753 1 118 . 1 . 1 11 11 LEU CG C 13 27.640 0.400 . 1 . . . . A 821 LEU CG . 34753 1 119 . 1 . 1 11 11 LEU CD1 C 13 24.684 0.400 . 2 . . . . A 821 LEU CD1 . 34753 1 120 . 1 . 1 11 11 LEU CD2 C 13 23.749 0.400 . 2 . . . . A 821 LEU CD2 . 34753 1 121 . 1 . 1 11 11 LEU N N 15 116.335 0.400 . 1 . . . . A 821 LEU N . 34753 1 122 . 1 . 1 12 12 SER H H 1 8.055 0.020 . 1 . . . . A 822 SER H . 34753 1 123 . 1 . 1 12 12 SER HA H 1 4.306 0.020 . 1 . . . . A 822 SER HA . 34753 1 124 . 1 . 1 12 12 SER HB2 H 1 3.941 0.020 . 2 . . . . A 822 SER HB2 . 34753 1 125 . 1 . 1 12 12 SER HB3 H 1 4.063 0.020 . 2 . . . . A 822 SER HB3 . 34753 1 126 . 1 . 1 12 12 SER HG H 1 4.610 0.020 . 1 . . . . A 822 SER HG . 34753 1 127 . 1 . 1 12 12 SER C C 13 176.444 0.400 . 1 . . . . A 822 SER C . 34753 1 128 . 1 . 1 12 12 SER CA C 13 62.257 0.400 . 1 . . . . A 822 SER CA . 34753 1 129 . 1 . 1 12 12 SER CB C 13 64.601 0.400 . 1 . . . . A 822 SER CB . 34753 1 130 . 1 . 1 12 12 SER N N 15 116.425 0.400 . 1 . . . . A 822 SER N . 34753 1 131 . 1 . 1 13 13 LEU H H 1 7.867 0.020 . 1 . . . . A 823 LEU H . 34753 1 132 . 1 . 1 13 13 LEU HA H 1 4.072 0.020 . 1 . . . . A 823 LEU HA . 34753 1 133 . 1 . 1 13 13 LEU HB2 H 1 1.751 0.020 . 2 . . . . A 823 LEU HB2 . 34753 1 134 . 1 . 1 13 13 LEU HB3 H 1 1.534 0.020 . 2 . . . . A 823 LEU HB3 . 34753 1 135 . 1 . 1 13 13 LEU HG H 1 1.634 0.020 . 1 . . . . A 823 LEU HG . 34753 1 136 . 1 . 1 13 13 LEU HD11 H 1 0.831 0.020 . 2 . . . . A 823 LEU HD11 . 34753 1 137 . 1 . 1 13 13 LEU HD12 H 1 0.831 0.020 . 2 . . . . A 823 LEU HD12 . 34753 1 138 . 1 . 1 13 13 LEU HD13 H 1 0.831 0.020 . 2 . . . . A 823 LEU HD13 . 34753 1 139 . 1 . 1 13 13 LEU HD21 H 1 0.950 0.020 . 2 . . . . A 823 LEU HD21 . 34753 1 140 . 1 . 1 13 13 LEU HD22 H 1 0.950 0.020 . 2 . . . . A 823 LEU HD22 . 34753 1 141 . 1 . 1 13 13 LEU HD23 H 1 0.950 0.020 . 2 . . . . A 823 LEU HD23 . 34753 1 142 . 1 . 1 13 13 LEU C C 13 178.883 0.400 . 1 . . . . A 823 LEU C . 34753 1 143 . 1 . 1 13 13 LEU CA C 13 58.024 0.400 . 1 . . . . A 823 LEU CA . 34753 1 144 . 1 . 1 13 13 LEU CB C 13 41.858 0.400 . 1 . . . . A 823 LEU CB . 34753 1 145 . 1 . 1 13 13 LEU CG C 13 27.313 0.400 . 1 . . . . A 823 LEU CG . 34753 1 146 . 1 . 1 13 13 LEU CD1 C 13 24.177 0.400 . 2 . . . . A 823 LEU CD1 . 34753 1 147 . 1 . 1 13 13 LEU CD2 C 13 25.635 0.400 . 2 . . . . A 823 LEU CD2 . 34753 1 148 . 1 . 1 13 13 LEU N N 15 122.117 0.400 . 1 . . . . A 823 LEU N . 34753 1 149 . 1 . 1 14 14 LEU H H 1 8.026 0.020 . 1 . . . . A 824 LEU H . 34753 1 150 . 1 . 1 14 14 LEU HA H 1 4.026 0.020 . 1 . . . . A 824 LEU HA . 34753 1 151 . 1 . 1 14 14 LEU HB2 H 1 1.818 0.020 . 2 . . . . A 824 LEU HB2 . 34753 1 152 . 1 . 1 14 14 LEU HB3 H 1 1.529 0.020 . 2 . . . . A 824 LEU HB3 . 34753 1 153 . 1 . 1 14 14 LEU HG H 1 1.837 0.020 . 1 . . . . A 824 LEU HG . 34753 1 154 . 1 . 1 14 14 LEU HD11 H 1 0.952 0.020 . 2 . . . . A 824 LEU HD11 . 34753 1 155 . 1 . 1 14 14 LEU HD12 H 1 0.952 0.020 . 2 . . . . A 824 LEU HD12 . 34753 1 156 . 1 . 1 14 14 LEU HD13 H 1 0.952 0.020 . 2 . . . . A 824 LEU HD13 . 34753 1 157 . 1 . 1 14 14 LEU HD21 H 1 0.792 0.020 . 2 . . . . A 824 LEU HD21 . 34753 1 158 . 1 . 1 14 14 LEU HD22 H 1 0.792 0.020 . 2 . . . . A 824 LEU HD22 . 34753 1 159 . 1 . 1 14 14 LEU HD23 H 1 0.792 0.020 . 2 . . . . A 824 LEU HD23 . 34753 1 160 . 1 . 1 14 14 LEU C C 13 178.119 0.400 . 1 . . . . A 824 LEU C . 34753 1 161 . 1 . 1 14 14 LEU CA C 13 58.338 0.400 . 1 . . . . A 824 LEU CA . 34753 1 162 . 1 . 1 14 14 LEU CB C 13 41.887 0.400 . 1 . . . . A 824 LEU CB . 34753 1 163 . 1 . 1 14 14 LEU CG C 13 27.288 0.400 . 1 . . . . A 824 LEU CG . 34753 1 164 . 1 . 1 14 14 LEU CD1 C 13 25.127 0.400 . 2 . . . . A 824 LEU CD1 . 34753 1 165 . 1 . 1 14 14 LEU CD2 C 13 24.138 0.400 . 2 . . . . A 824 LEU CD2 . 34753 1 166 . 1 . 1 14 14 LEU N N 15 119.137 0.400 . 1 . . . . A 824 LEU N . 34753 1 167 . 1 . 1 15 15 ALA H H 1 7.953 0.020 . 1 . . . . A 825 ALA H . 34753 1 168 . 1 . 1 15 15 ALA HA H 1 4.109 0.020 . 1 . . . . A 825 ALA HA . 34753 1 169 . 1 . 1 15 15 ALA HB1 H 1 1.607 0.020 . 1 . . . . A 825 ALA HB1 . 34753 1 170 . 1 . 1 15 15 ALA HB2 H 1 1.607 0.020 . 1 . . . . A 825 ALA HB2 . 34753 1 171 . 1 . 1 15 15 ALA HB3 H 1 1.607 0.020 . 1 . . . . A 825 ALA HB3 . 34753 1 172 . 1 . 1 15 15 ALA C C 13 181.467 0.400 . 1 . . . . A 825 ALA C . 34753 1 173 . 1 . 1 15 15 ALA CA C 13 55.668 0.400 . 1 . . . . A 825 ALA CA . 34753 1 174 . 1 . 1 15 15 ALA CB C 13 18.339 0.400 . 1 . . . . A 825 ALA CB . 34753 1 175 . 1 . 1 15 15 ALA N N 15 119.691 0.400 . 1 . . . . A 825 ALA N . 34753 1 176 . 1 . 1 16 16 VAL H H 1 7.807 0.020 . 1 . . . . A 826 VAL H . 34753 1 177 . 1 . 1 16 16 VAL HA H 1 3.849 0.020 . 1 . . . . A 826 VAL HA . 34753 1 178 . 1 . 1 16 16 VAL HB H 1 2.291 0.020 . 1 . . . . A 826 VAL HB . 34753 1 179 . 1 . 1 16 16 VAL HG11 H 1 1.009 0.020 . 2 . . . . A 826 VAL HG11 . 34753 1 180 . 1 . 1 16 16 VAL HG12 H 1 1.009 0.020 . 2 . . . . A 826 VAL HG12 . 34753 1 181 . 1 . 1 16 16 VAL HG13 H 1 1.009 0.020 . 2 . . . . A 826 VAL HG13 . 34753 1 182 . 1 . 1 16 16 VAL HG21 H 1 1.167 0.020 . 2 . . . . A 826 VAL HG21 . 34753 1 183 . 1 . 1 16 16 VAL HG22 H 1 1.167 0.020 . 2 . . . . A 826 VAL HG22 . 34753 1 184 . 1 . 1 16 16 VAL HG23 H 1 1.167 0.020 . 2 . . . . A 826 VAL HG23 . 34753 1 185 . 1 . 1 16 16 VAL C C 13 178.315 0.400 . 1 . . . . A 826 VAL C . 34753 1 186 . 1 . 1 16 16 VAL CA C 13 66.048 0.400 . 1 . . . . A 826 VAL CA . 34753 1 187 . 1 . 1 16 16 VAL CB C 13 31.955 0.400 . 1 . . . . A 826 VAL CB . 34753 1 188 . 1 . 1 16 16 VAL CG1 C 13 21.760 0.400 . 2 . . . . A 826 VAL CG1 . 34753 1 189 . 1 . 1 16 16 VAL CG2 C 13 22.880 0.400 . 2 . . . . A 826 VAL CG2 . 34753 1 190 . 1 . 1 16 16 VAL N N 15 118.731 0.400 . 1 . . . . A 826 VAL N . 34753 1 191 . 1 . 1 17 17 ALA H H 1 8.308 0.020 . 1 . . . . A 827 ALA H . 34753 1 192 . 1 . 1 17 17 ALA HA H 1 4.004 0.020 . 1 . . . . A 827 ALA HA . 34753 1 193 . 1 . 1 17 17 ALA HB1 H 1 1.542 0.020 . 1 . . . . A 827 ALA HB1 . 34753 1 194 . 1 . 1 17 17 ALA HB2 H 1 1.542 0.020 . 1 . . . . A 827 ALA HB2 . 34753 1 195 . 1 . 1 17 17 ALA HB3 H 1 1.542 0.020 . 1 . . . . A 827 ALA HB3 . 34753 1 196 . 1 . 1 17 17 ALA C C 13 179.431 0.400 . 1 . . . . A 827 ALA C . 34753 1 197 . 1 . 1 17 17 ALA CA C 13 55.914 0.400 . 1 . . . . A 827 ALA CA . 34753 1 198 . 1 . 1 17 17 ALA CB C 13 18.533 0.400 . 1 . . . . A 827 ALA CB . 34753 1 199 . 1 . 1 17 17 ALA N N 15 122.600 0.400 . 1 . . . . A 827 ALA N . 34753 1 200 . 1 . 1 18 18 LEU H H 1 8.500 0.020 . 1 . . . . A 828 LEU H . 34753 1 201 . 1 . 1 18 18 LEU HA H 1 4.117 0.020 . 1 . . . . A 828 LEU HA . 34753 1 202 . 1 . 1 18 18 LEU HB2 H 1 1.893 0.020 . 2 . . . . A 828 LEU HB2 . 34753 1 203 . 1 . 1 18 18 LEU HB3 H 1 1.631 0.020 . 2 . . . . A 828 LEU HB3 . 34753 1 204 . 1 . 1 18 18 LEU HG H 1 1.904 0.020 . 1 . . . . A 828 LEU HG . 34753 1 205 . 1 . 1 18 18 LEU HD11 H 1 0.943 0.020 . 2 . . . . A 828 LEU HD11 . 34753 1 206 . 1 . 1 18 18 LEU HD12 H 1 0.943 0.020 . 2 . . . . A 828 LEU HD12 . 34753 1 207 . 1 . 1 18 18 LEU HD13 H 1 0.943 0.020 . 2 . . . . A 828 LEU HD13 . 34753 1 208 . 1 . 1 18 18 LEU HD21 H 1 0.899 0.020 . 2 . . . . A 828 LEU HD21 . 34753 1 209 . 1 . 1 18 18 LEU HD22 H 1 0.899 0.020 . 2 . . . . A 828 LEU HD22 . 34753 1 210 . 1 . 1 18 18 LEU HD23 H 1 0.899 0.020 . 2 . . . . A 828 LEU HD23 . 34753 1 211 . 1 . 1 18 18 LEU C C 13 179.317 0.400 . 1 . . . . A 828 LEU C . 34753 1 212 . 1 . 1 18 18 LEU CA C 13 57.947 0.400 . 1 . . . . A 828 LEU CA . 34753 1 213 . 1 . 1 18 18 LEU CB C 13 42.091 0.400 . 1 . . . . A 828 LEU CB . 34753 1 214 . 1 . 1 18 18 LEU CG C 13 27.437 0.400 . 1 . . . . A 828 LEU CG . 34753 1 215 . 1 . 1 18 18 LEU CD1 C 13 25.876 0.400 . 2 . . . . A 828 LEU CD1 . 34753 1 216 . 1 . 1 18 18 LEU CD2 C 13 23.772 0.400 . 2 . . . . A 828 LEU CD2 . 34753 1 217 . 1 . 1 18 18 LEU N N 15 115.910 0.400 . 1 . . . . A 828 LEU N . 34753 1 218 . 1 . 1 19 19 GLY H H 1 8.028 0.020 . 1 . . . . A 829 GLY H . 34753 1 219 . 1 . 1 19 19 GLY HA2 H 1 3.964 0.020 . 2 . . . . A 829 GLY HA2 . 34753 1 220 . 1 . 1 19 19 GLY HA3 H 1 3.964 0.020 . 2 . . . . A 829 GLY HA3 . 34753 1 221 . 1 . 1 19 19 GLY C C 13 175.462 0.400 . 1 . . . . A 829 GLY C . 34753 1 222 . 1 . 1 19 19 GLY CA C 13 46.864 0.400 . 1 . . . . A 829 GLY CA . 34753 1 223 . 1 . 1 19 19 GLY N N 15 105.924 0.400 . 1 . . . . A 829 GLY N . 34753 1 224 . 1 . 1 20 20 LEU H H 1 7.827 0.020 . 1 . . . . A 830 LEU H . 34753 1 225 . 1 . 1 20 20 LEU HA H 1 4.485 0.020 . 1 . . . . A 830 LEU HA . 34753 1 226 . 1 . 1 20 20 LEU HB2 H 1 1.894 0.020 . 2 . . . . A 830 LEU HB2 . 34753 1 227 . 1 . 1 20 20 LEU HB3 H 1 1.564 0.020 . 2 . . . . A 830 LEU HB3 . 34753 1 228 . 1 . 1 20 20 LEU HG H 1 1.886 0.020 . 1 . . . . A 830 LEU HG . 34753 1 229 . 1 . 1 20 20 LEU HD11 H 1 0.942 0.020 . 2 . . . . A 830 LEU HD11 . 34753 1 230 . 1 . 1 20 20 LEU HD12 H 1 0.942 0.020 . 2 . . . . A 830 LEU HD12 . 34753 1 231 . 1 . 1 20 20 LEU HD13 H 1 0.942 0.020 . 2 . . . . A 830 LEU HD13 . 34753 1 232 . 1 . 1 20 20 LEU HD21 H 1 0.968 0.020 . 2 . . . . A 830 LEU HD21 . 34753 1 233 . 1 . 1 20 20 LEU HD22 H 1 0.968 0.020 . 2 . . . . A 830 LEU HD22 . 34753 1 234 . 1 . 1 20 20 LEU HD23 H 1 0.968 0.020 . 2 . . . . A 830 LEU HD23 . 34753 1 235 . 1 . 1 20 20 LEU C C 13 178.532 0.400 . 1 . . . . A 830 LEU C . 34753 1 236 . 1 . 1 20 20 LEU CA C 13 56.134 0.400 . 1 . . . . A 830 LEU CA . 34753 1 237 . 1 . 1 20 20 LEU CB C 13 43.551 0.400 . 1 . . . . A 830 LEU CB . 34753 1 238 . 1 . 1 20 20 LEU CG C 13 27.199 0.400 . 1 . . . . A 830 LEU CG . 34753 1 239 . 1 . 1 20 20 LEU CD1 C 13 23.832 0.400 . 2 . . . . A 830 LEU CD1 . 34753 1 240 . 1 . 1 20 20 LEU CD2 C 13 26.151 0.400 . 2 . . . . A 830 LEU CD2 . 34753 1 241 . 1 . 1 20 20 LEU N N 15 118.365 0.400 . 1 . . . . A 830 LEU N . 34753 1 242 . 1 . 1 21 21 GLY H H 1 8.281 0.020 . 1 . . . . A 831 GLY H . 34753 1 243 . 1 . 1 21 21 GLY HA2 H 1 3.951 0.020 . 2 . . . . A 831 GLY HA2 . 34753 1 244 . 1 . 1 21 21 GLY HA3 H 1 3.807 0.020 . 2 . . . . A 831 GLY HA3 . 34753 1 245 . 1 . 1 21 21 GLY C C 13 174.501 0.400 . 1 . . . . A 831 GLY C . 34753 1 246 . 1 . 1 21 21 GLY CA C 13 47.385 0.400 . 1 . . . . A 831 GLY CA . 34753 1 247 . 1 . 1 21 21 GLY N N 15 105.798 0.400 . 1 . . . . A 831 GLY N . 34753 1 248 . 1 . 1 22 22 VAL H H 1 8.126 0.020 . 1 . . . . A 832 VAL H . 34753 1 249 . 1 . 1 22 22 VAL HA H 1 3.889 0.020 . 1 . . . . A 832 VAL HA . 34753 1 250 . 1 . 1 22 22 VAL HB H 1 2.390 0.020 . 1 . . . . A 832 VAL HB . 34753 1 251 . 1 . 1 22 22 VAL HG11 H 1 0.984 0.020 . 2 . . . . A 832 VAL HG11 . 34753 1 252 . 1 . 1 22 22 VAL HG12 H 1 0.984 0.020 . 2 . . . . A 832 VAL HG12 . 34753 1 253 . 1 . 1 22 22 VAL HG13 H 1 0.984 0.020 . 2 . . . . A 832 VAL HG13 . 34753 1 254 . 1 . 1 22 22 VAL HG21 H 1 1.145 0.020 . 2 . . . . A 832 VAL HG21 . 34753 1 255 . 1 . 1 22 22 VAL HG22 H 1 1.145 0.020 . 2 . . . . A 832 VAL HG22 . 34753 1 256 . 1 . 1 22 22 VAL HG23 H 1 1.145 0.020 . 2 . . . . A 832 VAL HG23 . 34753 1 257 . 1 . 1 22 22 VAL CA C 13 68.178 0.400 . 1 . . . . A 832 VAL CA . 34753 1 258 . 1 . 1 22 22 VAL CB C 13 30.110 0.400 . 1 . . . . A 832 VAL CB . 34753 1 259 . 1 . 1 22 22 VAL CG1 C 13 21.786 0.400 . 2 . . . . A 832 VAL CG1 . 34753 1 260 . 1 . 1 22 22 VAL CG2 C 13 24.260 0.400 . 2 . . . . A 832 VAL CG2 . 34753 1 261 . 1 . 1 22 22 VAL N N 15 120.098 0.400 . 1 . . . . A 832 VAL N . 34753 1 262 . 1 . 1 23 23 PRO HA H 1 4.418 0.020 . 1 . . . . A 833 PRO HA . 34753 1 263 . 1 . 1 23 23 PRO HB2 H 1 1.902 0.020 . 2 . . . . A 833 PRO HB2 . 34753 1 264 . 1 . 1 23 23 PRO HB3 H 1 2.432 0.020 . 2 . . . . A 833 PRO HB3 . 34753 1 265 . 1 . 1 23 23 PRO HG2 H 1 2.236 0.020 . 2 . . . . A 833 PRO HG2 . 34753 1 266 . 1 . 1 23 23 PRO HG3 H 1 2.039 0.020 . 2 . . . . A 833 PRO HG3 . 34753 1 267 . 1 . 1 23 23 PRO HD2 H 1 3.719 0.020 . 2 . . . . A 833 PRO HD2 . 34753 1 268 . 1 . 1 23 23 PRO HD3 H 1 3.533 0.020 . 2 . . . . A 833 PRO HD3 . 34753 1 269 . 1 . 1 23 23 PRO C C 13 178.801 0.400 . 1 . . . . A 833 PRO C . 34753 1 270 . 1 . 1 23 23 PRO CA C 13 65.830 0.400 . 1 . . . . A 833 PRO CA . 34753 1 271 . 1 . 1 23 23 PRO CB C 13 31.297 0.400 . 1 . . . . A 833 PRO CB . 34753 1 272 . 1 . 1 23 23 PRO CG C 13 28.511 0.400 . 1 . . . . A 833 PRO CG . 34753 1 273 . 1 . 1 23 23 PRO CD C 13 50.415 0.400 . 1 . . . . A 833 PRO CD . 34753 1 274 . 1 . 1 24 24 MET H H 1 7.514 0.020 . 1 . . . . A 834 MET H . 34753 1 275 . 1 . 1 24 24 MET HA H 1 4.395 0.020 . 1 . . . . A 834 MET HA . 34753 1 276 . 1 . 1 24 24 MET HB2 H 1 2.364 0.020 . 2 . . . . A 834 MET HB2 . 34753 1 277 . 1 . 1 24 24 MET HB3 H 1 2.175 0.020 . 2 . . . . A 834 MET HB3 . 34753 1 278 . 1 . 1 24 24 MET HG2 H 1 2.642 0.020 . 2 . . . . A 834 MET HG2 . 34753 1 279 . 1 . 1 24 24 MET HG3 H 1 2.764 0.020 . 2 . . . . A 834 MET HG3 . 34753 1 280 . 1 . 1 24 24 MET HE1 H 1 2.112 0.020 . 1 . . . . A 834 MET HE1 . 34753 1 281 . 1 . 1 24 24 MET HE2 H 1 2.112 0.020 . 1 . . . . A 834 MET HE2 . 34753 1 282 . 1 . 1 24 24 MET HE3 H 1 2.112 0.020 . 1 . . . . A 834 MET HE3 . 34753 1 283 . 1 . 1 24 24 MET C C 13 177.912 0.400 . 1 . . . . A 834 MET C . 34753 1 284 . 1 . 1 24 24 MET CA C 13 58.064 0.400 . 1 . . . . A 834 MET CA . 34753 1 285 . 1 . 1 24 24 MET CB C 13 32.366 0.400 . 1 . . . . A 834 MET CB . 34753 1 286 . 1 . 1 24 24 MET CG C 13 32.992 0.400 . 1 . . . . A 834 MET CG . 34753 1 287 . 1 . 1 24 24 MET CE C 13 17.779 0.400 . 1 . . . . A 834 MET CE . 34753 1 288 . 1 . 1 24 24 MET N N 15 114.979 0.400 . 1 . . . . A 834 MET N . 34753 1 289 . 1 . 1 25 25 LEU H H 1 8.097 0.020 . 1 . . . . A 835 LEU H . 34753 1 290 . 1 . 1 25 25 LEU HA H 1 4.092 0.020 . 1 . . . . A 835 LEU HA . 34753 1 291 . 1 . 1 25 25 LEU HB2 H 1 1.899 0.020 . 2 . . . . A 835 LEU HB2 . 34753 1 292 . 1 . 1 25 25 LEU HB3 H 1 1.737 0.020 . 2 . . . . A 835 LEU HB3 . 34753 1 293 . 1 . 1 25 25 LEU HG H 1 1.847 0.020 . 1 . . . . A 835 LEU HG . 34753 1 294 . 1 . 1 25 25 LEU HD11 H 1 0.880 0.020 . 2 . . . . A 835 LEU HD11 . 34753 1 295 . 1 . 1 25 25 LEU HD12 H 1 0.880 0.020 . 2 . . . . A 835 LEU HD12 . 34753 1 296 . 1 . 1 25 25 LEU HD13 H 1 0.880 0.020 . 2 . . . . A 835 LEU HD13 . 34753 1 297 . 1 . 1 25 25 LEU HD21 H 1 0.996 0.020 . 2 . . . . A 835 LEU HD21 . 34753 1 298 . 1 . 1 25 25 LEU HD22 H 1 0.996 0.020 . 2 . . . . A 835 LEU HD22 . 34753 1 299 . 1 . 1 25 25 LEU HD23 H 1 0.996 0.020 . 2 . . . . A 835 LEU HD23 . 34753 1 300 . 1 . 1 25 25 LEU C C 13 179.183 0.400 . 1 . . . . A 835 LEU C . 34753 1 301 . 1 . 1 25 25 LEU CA C 13 57.924 0.400 . 1 . . . . A 835 LEU CA . 34753 1 302 . 1 . 1 25 25 LEU CB C 13 41.875 0.400 . 1 . . . . A 835 LEU CB . 34753 1 303 . 1 . 1 25 25 LEU CG C 13 27.291 0.400 . 1 . . . . A 835 LEU CG . 34753 1 304 . 1 . 1 25 25 LEU CD1 C 13 25.382 0.400 . 2 . . . . A 835 LEU CD1 . 34753 1 305 . 1 . 1 25 25 LEU CD2 C 13 21.712 0.400 . 2 . . . . A 835 LEU CD2 . 34753 1 306 . 1 . 1 25 25 LEU N N 15 119.393 0.400 . 1 . . . . A 835 LEU N . 34753 1 307 . 1 . 1 26 26 HIS H H 1 8.243 0.020 . 1 . . . . A 836 HIS H . 34753 1 308 . 1 . 1 26 26 HIS HA H 1 4.404 0.020 . 1 . . . . A 836 HIS HA . 34753 1 309 . 1 . 1 26 26 HIS HB3 H 1 3.199 0.020 . 2 . . . . A 836 HIS HB3 . 34753 1 310 . 1 . 1 26 26 HIS C C 13 177.385 0.400 . 1 . . . . A 836 HIS C . 34753 1 311 . 1 . 1 26 26 HIS CA C 13 58.864 0.400 . 1 . . . . A 836 HIS CA . 34753 1 312 . 1 . 1 26 26 HIS CB C 13 30.263 0.400 . 1 . . . . A 836 HIS CB . 34753 1 313 . 1 . 1 26 26 HIS N N 15 117.810 0.400 . 1 . . . . A 836 HIS N . 34753 1 314 . 1 . 1 27 27 HIS H H 1 7.821 0.020 . 1 . . . . A 837 HIS H . 34753 1 315 . 1 . 1 27 27 HIS HA H 1 4.431 0.020 . 1 . . . . A 837 HIS HA . 34753 1 316 . 1 . 1 27 27 HIS HB2 H 1 3.219 0.020 . 2 . . . . A 837 HIS HB2 . 34753 1 317 . 1 . 1 27 27 HIS HB3 H 1 3.172 0.020 . 2 . . . . A 837 HIS HB3 . 34753 1 318 . 1 . 1 27 27 HIS C C 13 176.579 0.400 . 1 . . . . A 837 HIS C . 34753 1 319 . 1 . 1 27 27 HIS CA C 13 58.506 0.400 . 1 . . . . A 837 HIS CA . 34753 1 320 . 1 . 1 27 27 HIS CB C 13 30.548 0.400 . 1 . . . . A 837 HIS CB . 34753 1 321 . 1 . 1 27 27 HIS N N 15 117.511 0.400 . 1 . . . . A 837 HIS N . 34753 1 322 . 1 . 1 28 28 LEU H H 1 7.899 0.020 . 1 . . . . A 838 LEU H . 34753 1 323 . 1 . 1 28 28 LEU HA H 1 4.030 0.020 . 1 . . . . A 838 LEU HA . 34753 1 324 . 1 . 1 28 28 LEU HB2 H 1 1.818 0.020 . 2 . . . . A 838 LEU HB2 . 34753 1 325 . 1 . 1 28 28 LEU HB3 H 1 1.640 0.020 . 2 . . . . A 838 LEU HB3 . 34753 1 326 . 1 . 1 28 28 LEU HG H 1 1.640 0.020 . 1 . . . . A 838 LEU HG . 34753 1 327 . 1 . 1 28 28 LEU HD11 H 1 0.808 0.020 . 2 . . . . A 838 LEU HD11 . 34753 1 328 . 1 . 1 28 28 LEU HD12 H 1 0.808 0.020 . 2 . . . . A 838 LEU HD12 . 34753 1 329 . 1 . 1 28 28 LEU HD13 H 1 0.808 0.020 . 2 . . . . A 838 LEU HD13 . 34753 1 330 . 1 . 1 28 28 LEU HD21 H 1 0.793 0.020 . 2 . . . . A 838 LEU HD21 . 34753 1 331 . 1 . 1 28 28 LEU HD22 H 1 0.793 0.020 . 2 . . . . A 838 LEU HD22 . 34753 1 332 . 1 . 1 28 28 LEU HD23 H 1 0.793 0.020 . 2 . . . . A 838 LEU HD23 . 34753 1 333 . 1 . 1 28 28 LEU C C 13 177.209 0.400 . 1 . . . . A 838 LEU C . 34753 1 334 . 1 . 1 28 28 LEU CA C 13 56.640 0.400 . 1 . . . . A 838 LEU CA . 34753 1 335 . 1 . 1 28 28 LEU CB C 13 42.693 0.400 . 1 . . . . A 838 LEU CB . 34753 1 336 . 1 . 1 28 28 LEU CG C 13 27.200 0.400 . 1 . . . . A 838 LEU CG . 34753 1 337 . 1 . 1 28 28 LEU CD1 C 13 25.556 0.400 . 2 . . . . A 838 LEU CD1 . 34753 1 338 . 1 . 1 28 28 LEU CD2 C 13 23.968 0.400 . 2 . . . . A 838 LEU CD2 . 34753 1 339 . 1 . 1 28 28 LEU N N 15 118.216 0.400 . 1 . . . . A 838 LEU N . 34753 1 340 . 1 . 1 29 29 CYS H H 1 7.736 0.020 . 1 . . . . A 839 CYS H . 34753 1 341 . 1 . 1 29 29 CYS HA H 1 4.397 0.020 . 1 . . . . A 839 CYS HA . 34753 1 342 . 1 . 1 29 29 CYS HB2 H 1 2.891 0.020 . 2 . . . . A 839 CYS HB2 . 34753 1 343 . 1 . 1 29 29 CYS HB3 H 1 2.891 0.020 . 2 . . . . A 839 CYS HB3 . 34753 1 344 . 1 . 1 29 29 CYS C C 13 174.558 0.400 . 1 . . . . A 839 CYS C . 34753 1 345 . 1 . 1 29 29 CYS CA C 13 60.267 0.400 . 1 . . . . A 839 CYS CA . 34753 1 346 . 1 . 1 29 29 CYS CB C 13 28.109 0.400 . 1 . . . . A 839 CYS CB . 34753 1 347 . 1 . 1 29 29 CYS N N 15 114.132 0.400 . 1 . . . . A 839 CYS N . 34753 1 348 . 1 . 1 30 30 GLY H H 1 8.112 0.020 . 1 . . . . A 840 GLY H . 34753 1 349 . 1 . 1 30 30 GLY HA2 H 1 4.014 0.020 . 2 . . . . A 840 GLY HA2 . 34753 1 350 . 1 . 1 30 30 GLY HA3 H 1 3.884 0.020 . 2 . . . . A 840 GLY HA3 . 34753 1 351 . 1 . 1 30 30 GLY C C 13 174.491 0.400 . 1 . . . . A 840 GLY C . 34753 1 352 . 1 . 1 30 30 GLY CA C 13 45.810 0.400 . 1 . . . . A 840 GLY CA . 34753 1 353 . 1 . 1 30 30 GLY N N 15 108.609 0.400 . 1 . . . . A 840 GLY N . 34753 1 354 . 1 . 1 31 31 TRP H H 1 7.728 0.020 . 1 . . . . A 841 TRP H . 34753 1 355 . 1 . 1 31 31 TRP HA H 1 4.712 0.020 . 1 . . . . A 841 TRP HA . 34753 1 356 . 1 . 1 31 31 TRP HB2 H 1 3.259 0.020 . 2 . . . . A 841 TRP HB2 . 34753 1 357 . 1 . 1 31 31 TRP HB3 H 1 3.198 0.020 . 2 . . . . A 841 TRP HB3 . 34753 1 358 . 1 . 1 31 31 TRP HD1 H 1 7.177 0.020 . 1 . . . . A 841 TRP HD1 . 34753 1 359 . 1 . 1 31 31 TRP HE1 H 1 10.070 0.020 . 1 . . . . A 841 TRP HE1 . 34753 1 360 . 1 . 1 31 31 TRP C C 13 175.576 0.400 . 1 . . . . A 841 TRP C . 34753 1 361 . 1 . 1 31 31 TRP CA C 13 56.881 0.400 . 1 . . . . A 841 TRP CA . 34753 1 362 . 1 . 1 31 31 TRP CB C 13 29.724 0.400 . 1 . . . . A 841 TRP CB . 34753 1 363 . 1 . 1 31 31 TRP N N 15 121.032 0.400 . 1 . . . . A 841 TRP N . 34753 1 364 . 1 . 1 31 31 TRP NE1 N 15 128.455 0.400 . 1 . . . . A 841 TRP NE1 . 34753 1 365 . 1 . 1 32 32 ASP H H 1 8.457 0.020 . 1 . . . . A 842 ASP H . 34753 1 366 . 1 . 1 32 32 ASP HA H 1 4.838 0.020 . 1 . . . . A 842 ASP HA . 34753 1 367 . 1 . 1 32 32 ASP HB2 H 1 3.060 0.020 . 2 . . . . A 842 ASP HB2 . 34753 1 368 . 1 . 1 32 32 ASP HB3 H 1 2.719 0.020 . 2 . . . . A 842 ASP HB3 . 34753 1 369 . 1 . 1 32 32 ASP C C 13 177.044 0.400 . 1 . . . . A 842 ASP C . 34753 1 370 . 1 . 1 32 32 ASP CA C 13 53.860 0.400 . 1 . . . . A 842 ASP CA . 34753 1 371 . 1 . 1 32 32 ASP CB C 13 41.306 0.400 . 1 . . . . A 842 ASP CB . 34753 1 372 . 1 . 1 32 32 ASP N N 15 120.849 0.400 . 1 . . . . A 842 ASP N . 34753 1 373 . 1 . 1 33 33 LEU H H 1 8.436 0.020 . 1 . . . . A 843 LEU H . 34753 1 374 . 1 . 1 33 33 LEU HA H 1 4.010 0.020 . 1 . . . . A 843 LEU HA . 34753 1 375 . 1 . 1 33 33 LEU HB2 H 1 1.629 0.020 . 2 . . . . A 843 LEU HB2 . 34753 1 376 . 1 . 1 33 33 LEU HB3 H 1 1.329 0.020 . 2 . . . . A 843 LEU HB3 . 34753 1 377 . 1 . 1 33 33 LEU HG H 1 1.632 0.020 . 1 . . . . A 843 LEU HG . 34753 1 378 . 1 . 1 33 33 LEU HD11 H 1 0.891 0.020 . 2 . . . . A 843 LEU HD11 . 34753 1 379 . 1 . 1 33 33 LEU HD12 H 1 0.891 0.020 . 2 . . . . A 843 LEU HD12 . 34753 1 380 . 1 . 1 33 33 LEU HD13 H 1 0.891 0.020 . 2 . . . . A 843 LEU HD13 . 34753 1 381 . 1 . 1 33 33 LEU HD21 H 1 0.792 0.020 . 2 . . . . A 843 LEU HD21 . 34753 1 382 . 1 . 1 33 33 LEU HD22 H 1 0.792 0.020 . 2 . . . . A 843 LEU HD22 . 34753 1 383 . 1 . 1 33 33 LEU HD23 H 1 0.792 0.020 . 2 . . . . A 843 LEU HD23 . 34753 1 384 . 1 . 1 33 33 LEU C C 13 178.449 0.400 . 1 . . . . A 843 LEU C . 34753 1 385 . 1 . 1 33 33 LEU CA C 13 58.279 0.400 . 1 . . . . A 843 LEU CA . 34753 1 386 . 1 . 1 33 33 LEU CB C 13 42.436 0.400 . 1 . . . . A 843 LEU CB . 34753 1 387 . 1 . 1 33 33 LEU CG C 13 27.282 0.400 . 1 . . . . A 843 LEU CG . 34753 1 388 . 1 . 1 33 33 LEU CD1 C 13 25.603 0.400 . 2 . . . . A 843 LEU CD1 . 34753 1 389 . 1 . 1 33 33 LEU CD2 C 13 24.076 0.400 . 2 . . . . A 843 LEU CD2 . 34753 1 390 . 1 . 1 33 33 LEU N N 15 124.898 0.400 . 1 . . . . A 843 LEU N . 34753 1 391 . 1 . 1 34 34 TRP H H 1 8.130 0.020 . 1 . . . . A 844 TRP H . 34753 1 392 . 1 . 1 34 34 TRP HA H 1 4.532 0.020 . 1 . . . . A 844 TRP HA . 34753 1 393 . 1 . 1 34 34 TRP HB2 H 1 3.470 0.020 . 2 . . . . A 844 TRP HB2 . 34753 1 394 . 1 . 1 34 34 TRP HB3 H 1 3.470 0.020 . 2 . . . . A 844 TRP HB3 . 34753 1 395 . 1 . 1 34 34 TRP HD1 H 1 7.467 0.020 . 1 . . . . A 844 TRP HD1 . 34753 1 396 . 1 . 1 34 34 TRP HE1 H 1 10.350 0.020 . 1 . . . . A 844 TRP HE1 . 34753 1 397 . 1 . 1 34 34 TRP C C 13 178.687 0.400 . 1 . . . . A 844 TRP C . 34753 1 398 . 1 . 1 34 34 TRP CA C 13 60.236 0.400 . 1 . . . . A 844 TRP CA . 34753 1 399 . 1 . 1 34 34 TRP CB C 13 29.267 0.400 . 1 . . . . A 844 TRP CB . 34753 1 400 . 1 . 1 34 34 TRP N N 15 118.905 0.400 . 1 . . . . A 844 TRP N . 34753 1 401 . 1 . 1 34 34 TRP NE1 N 15 129.116 0.400 . 1 . . . . A 844 TRP NE1 . 34753 1 402 . 1 . 1 35 35 TYR H H 1 8.204 0.020 . 1 . . . . A 845 TYR H . 34753 1 403 . 1 . 1 35 35 TYR HA H 1 4.320 0.020 . 1 . . . . A 845 TYR HA . 34753 1 404 . 1 . 1 35 35 TYR HB2 H 1 3.291 0.020 . 2 . . . . A 845 TYR HB2 . 34753 1 405 . 1 . 1 35 35 TYR HB3 H 1 3.183 0.020 . 2 . . . . A 845 TYR HB3 . 34753 1 406 . 1 . 1 35 35 TYR HD1 H 1 7.187 0.020 . 1 . . . . A 845 TYR HD1 . 34753 1 407 . 1 . 1 35 35 TYR HD2 H 1 7.187 0.020 . 1 . . . . A 845 TYR HD2 . 34753 1 408 . 1 . 1 35 35 TYR C C 13 178.160 0.400 . 1 . . . . A 845 TYR C . 34753 1 409 . 1 . 1 35 35 TYR CA C 13 61.472 0.400 . 1 . . . . A 845 TYR CA . 34753 1 410 . 1 . 1 35 35 TYR CB C 13 38.543 0.400 . 1 . . . . A 845 TYR CB . 34753 1 411 . 1 . 1 35 35 TYR N N 15 121.142 0.400 . 1 . . . . A 845 TYR N . 34753 1 412 . 1 . 1 36 36 CYS H H 1 7.966 0.020 . 1 . . . . A 846 CYS H . 34753 1 413 . 1 . 1 36 36 CYS HA H 1 3.968 0.020 . 1 . . . . A 846 CYS HA . 34753 1 414 . 1 . 1 36 36 CYS HB2 H 1 3.213 0.020 . 2 . . . . A 846 CYS HB2 . 34753 1 415 . 1 . 1 36 36 CYS HB3 H 1 2.737 0.020 . 2 . . . . A 846 CYS HB3 . 34753 1 416 . 1 . 1 36 36 CYS C C 13 176.444 0.400 . 1 . . . . A 846 CYS C . 34753 1 417 . 1 . 1 36 36 CYS CA C 13 63.918 0.400 . 1 . . . . A 846 CYS CA . 34753 1 418 . 1 . 1 36 36 CYS CB C 13 27.191 0.400 . 1 . . . . A 846 CYS CB . 34753 1 419 . 1 . 1 36 36 CYS N N 15 116.357 0.400 . 1 . . . . A 846 CYS N . 34753 1 420 . 1 . 1 37 37 PHE H H 1 8.358 0.020 . 1 . . . . A 847 PHE H . 34753 1 421 . 1 . 1 37 37 PHE HA H 1 4.258 0.020 . 1 . . . . A 847 PHE HA . 34753 1 422 . 1 . 1 37 37 PHE HB2 H 1 3.172 0.020 . 2 . . . . A 847 PHE HB2 . 34753 1 423 . 1 . 1 37 37 PHE HB3 H 1 3.172 0.020 . 2 . . . . A 847 PHE HB3 . 34753 1 424 . 1 . 1 37 37 PHE HD1 H 1 6.965 0.020 . 1 . . . . A 847 PHE HD1 . 34753 1 425 . 1 . 1 37 37 PHE HD2 H 1 6.965 0.020 . 1 . . . . A 847 PHE HD2 . 34753 1 426 . 1 . 1 37 37 PHE C C 13 176.796 0.400 . 1 . . . . A 847 PHE C . 34753 1 427 . 1 . 1 37 37 PHE CA C 13 61.020 0.400 . 1 . . . . A 847 PHE CA . 34753 1 428 . 1 . 1 37 37 PHE CB C 13 39.092 0.400 . 1 . . . . A 847 PHE CB . 34753 1 429 . 1 . 1 37 37 PHE N N 15 119.600 0.400 . 1 . . . . A 847 PHE N . 34753 1 430 . 1 . 1 38 38 HIS H H 1 8.124 0.020 . 1 . . . . A 848 HIS H . 34753 1 431 . 1 . 1 38 38 HIS HA H 1 4.006 0.020 . 1 . . . . A 848 HIS HA . 34753 1 432 . 1 . 1 38 38 HIS HB2 H 1 3.128 0.020 . 2 . . . . A 848 HIS HB2 . 34753 1 433 . 1 . 1 38 38 HIS HB3 H 1 3.128 0.020 . 2 . . . . A 848 HIS HB3 . 34753 1 434 . 1 . 1 38 38 HIS HD2 H 1 6.945 0.020 . 1 . . . . A 848 HIS HD2 . 34753 1 435 . 1 . 1 38 38 HIS C C 13 178.057 0.400 . 1 . . . . A 848 HIS C . 34753 1 436 . 1 . 1 38 38 HIS CA C 13 60.160 0.400 . 1 . . . . A 848 HIS CA . 34753 1 437 . 1 . 1 38 38 HIS CB C 13 29.407 0.400 . 1 . . . . A 848 HIS CB . 34753 1 438 . 1 . 1 38 38 HIS N N 15 117.307 0.400 . 1 . . . . A 848 HIS N . 34753 1 439 . 1 . 1 39 39 LEU H H 1 7.919 0.020 . 1 . . . . A 849 LEU H . 34753 1 440 . 1 . 1 39 39 LEU HA H 1 3.916 0.020 . 1 . . . . A 849 LEU HA . 34753 1 441 . 1 . 1 39 39 LEU HB2 H 1 1.675 0.020 . 2 . . . . A 849 LEU HB2 . 34753 1 442 . 1 . 1 39 39 LEU HB3 H 1 1.419 0.020 . 2 . . . . A 849 LEU HB3 . 34753 1 443 . 1 . 1 39 39 LEU HG H 1 1.424 0.020 . 1 . . . . A 849 LEU HG . 34753 1 444 . 1 . 1 39 39 LEU HD11 H 1 0.814 0.020 . 2 . . . . A 849 LEU HD11 . 34753 1 445 . 1 . 1 39 39 LEU HD12 H 1 0.814 0.020 . 2 . . . . A 849 LEU HD12 . 34753 1 446 . 1 . 1 39 39 LEU HD13 H 1 0.814 0.020 . 2 . . . . A 849 LEU HD13 . 34753 1 447 . 1 . 1 39 39 LEU HD21 H 1 0.781 0.020 . 2 . . . . A 849 LEU HD21 . 34753 1 448 . 1 . 1 39 39 LEU HD22 H 1 0.781 0.020 . 2 . . . . A 849 LEU HD22 . 34753 1 449 . 1 . 1 39 39 LEU HD23 H 1 0.781 0.020 . 2 . . . . A 849 LEU HD23 . 34753 1 450 . 1 . 1 39 39 LEU C C 13 178.811 0.400 . 1 . . . . A 849 LEU C . 34753 1 451 . 1 . 1 39 39 LEU CA C 13 58.008 0.400 . 1 . . . . A 849 LEU CA . 34753 1 452 . 1 . 1 39 39 LEU CB C 13 42.044 0.400 . 1 . . . . A 849 LEU CB . 34753 1 453 . 1 . 1 39 39 LEU CG C 13 26.612 0.400 . 1 . . . . A 849 LEU CG . 34753 1 454 . 1 . 1 39 39 LEU CD1 C 13 25.688 0.400 . 2 . . . . A 849 LEU CD1 . 34753 1 455 . 1 . 1 39 39 LEU CD2 C 13 24.044 0.400 . 2 . . . . A 849 LEU CD2 . 34753 1 456 . 1 . 1 39 39 LEU N N 15 120.683 0.400 . 1 . . . . A 849 LEU N . 34753 1 457 . 1 . 1 40 40 CYS H H 1 7.646 0.020 . 1 . . . . A 850 CYS H . 34753 1 458 . 1 . 1 40 40 CYS HA H 1 3.997 0.020 . 1 . . . . A 850 CYS HA . 34753 1 459 . 1 . 1 40 40 CYS HB2 H 1 3.055 0.020 . 2 . . . . A 850 CYS HB2 . 34753 1 460 . 1 . 1 40 40 CYS HB3 H 1 2.672 0.020 . 2 . . . . A 850 CYS HB3 . 34753 1 461 . 1 . 1 40 40 CYS C C 13 176.455 0.400 . 1 . . . . A 850 CYS C . 34753 1 462 . 1 . 1 40 40 CYS CA C 13 63.198 0.400 . 1 . . . . A 850 CYS CA . 34753 1 463 . 1 . 1 40 40 CYS CB C 13 27.271 0.400 . 1 . . . . A 850 CYS CB . 34753 1 464 . 1 . 1 40 40 CYS N N 15 115.535 0.400 . 1 . . . . A 850 CYS N . 34753 1 465 . 1 . 1 41 41 LEU H H 1 7.650 0.020 . 1 . . . . A 851 LEU H . 34753 1 466 . 1 . 1 41 41 LEU HA H 1 3.943 0.020 . 1 . . . . A 851 LEU HA . 34753 1 467 . 1 . 1 41 41 LEU HB2 H 1 1.596 0.020 . 2 . . . . A 851 LEU HB2 . 34753 1 468 . 1 . 1 41 41 LEU HB3 H 1 1.509 0.020 . 2 . . . . A 851 LEU HB3 . 34753 1 469 . 1 . 1 41 41 LEU HG H 1 1.534 0.020 . 1 . . . . A 851 LEU HG . 34753 1 470 . 1 . 1 41 41 LEU HD11 H 1 0.718 0.020 . 2 . . . . A 851 LEU HD11 . 34753 1 471 . 1 . 1 41 41 LEU HD12 H 1 0.718 0.020 . 2 . . . . A 851 LEU HD12 . 34753 1 472 . 1 . 1 41 41 LEU HD13 H 1 0.718 0.020 . 2 . . . . A 851 LEU HD13 . 34753 1 473 . 1 . 1 41 41 LEU HD21 H 1 0.677 0.020 . 2 . . . . A 851 LEU HD21 . 34753 1 474 . 1 . 1 41 41 LEU HD22 H 1 0.677 0.020 . 2 . . . . A 851 LEU HD22 . 34753 1 475 . 1 . 1 41 41 LEU HD23 H 1 0.677 0.020 . 2 . . . . A 851 LEU HD23 . 34753 1 476 . 1 . 1 41 41 LEU C C 13 178.687 0.400 . 1 . . . . A 851 LEU C . 34753 1 477 . 1 . 1 41 41 LEU CA C 13 57.349 0.400 . 1 . . . . A 851 LEU CA . 34753 1 478 . 1 . 1 41 41 LEU CB C 13 41.749 0.400 . 1 . . . . A 851 LEU CB . 34753 1 479 . 1 . 1 41 41 LEU CG C 13 26.949 0.400 . 1 . . . . A 851 LEU CG . 34753 1 480 . 1 . 1 41 41 LEU CD1 C 13 23.585 0.400 . 2 . . . . A 851 LEU CD1 . 34753 1 481 . 1 . 1 41 41 LEU CD2 C 13 25.373 0.400 . 2 . . . . A 851 LEU CD2 . 34753 1 482 . 1 . 1 41 41 LEU N N 15 117.046 0.400 . 1 . . . . A 851 LEU N . 34753 1 483 . 1 . 1 42 42 ALA H H 1 7.474 0.020 . 1 . . . . A 852 ALA H . 34753 1 484 . 1 . 1 42 42 ALA HA H 1 4.104 0.020 . 1 . . . . A 852 ALA HA . 34753 1 485 . 1 . 1 42 42 ALA HB1 H 1 1.360 0.020 . 1 . . . . A 852 ALA HB1 . 34753 1 486 . 1 . 1 42 42 ALA HB2 H 1 1.360 0.020 . 1 . . . . A 852 ALA HB2 . 34753 1 487 . 1 . 1 42 42 ALA HB3 H 1 1.360 0.020 . 1 . . . . A 852 ALA HB3 . 34753 1 488 . 1 . 1 42 42 ALA C C 13 178.418 0.400 . 1 . . . . A 852 ALA C . 34753 1 489 . 1 . 1 42 42 ALA CA C 13 54.018 0.400 . 1 . . . . A 852 ALA CA . 34753 1 490 . 1 . 1 42 42 ALA CB C 13 18.596 0.400 . 1 . . . . A 852 ALA CB . 34753 1 491 . 1 . 1 42 42 ALA N N 15 119.042 0.400 . 1 . . . . A 852 ALA N . 34753 1 492 . 1 . 1 43 43 TRP H H 1 7.629 0.020 . 1 . . . . A 853 TRP H . 34753 1 493 . 1 . 1 43 43 TRP HA H 1 4.396 0.020 . 1 . . . . A 853 TRP HA . 34753 1 494 . 1 . 1 43 43 TRP HB2 H 1 3.451 0.020 . 2 . . . . A 853 TRP HB2 . 34753 1 495 . 1 . 1 43 43 TRP HB3 H 1 3.244 0.020 . 2 . . . . A 853 TRP HB3 . 34753 1 496 . 1 . 1 43 43 TRP HD1 H 1 7.343 0.020 . 1 . . . . A 853 TRP HD1 . 34753 1 497 . 1 . 1 43 43 TRP HE1 H 1 10.054 0.020 . 1 . . . . A 853 TRP HE1 . 34753 1 498 . 1 . 1 43 43 TRP C C 13 175.886 0.400 . 1 . . . . A 853 TRP C . 34753 1 499 . 1 . 1 43 43 TRP CA C 13 57.983 0.400 . 1 . . . . A 853 TRP CA . 34753 1 500 . 1 . 1 43 43 TRP CB C 13 29.753 0.400 . 1 . . . . A 853 TRP CB . 34753 1 501 . 1 . 1 43 43 TRP N N 15 116.947 0.400 . 1 . . . . A 853 TRP N . 34753 1 502 . 1 . 1 43 43 TRP NE1 N 15 128.360 0.400 . 1 . . . . A 853 TRP NE1 . 34753 1 503 . 1 . 1 44 44 LEU H H 1 7.304 0.020 . 1 . . . . A 854 LEU H . 34753 1 504 . 1 . 1 44 44 LEU HA H 1 4.219 0.020 . 1 . . . . A 854 LEU HA . 34753 1 505 . 1 . 1 44 44 LEU HB2 H 1 1.692 0.020 . 2 . . . . A 854 LEU HB2 . 34753 1 506 . 1 . 1 44 44 LEU HB3 H 1 1.070 0.020 . 2 . . . . A 854 LEU HB3 . 34753 1 507 . 1 . 1 44 44 LEU HG H 1 1.908 0.020 . 1 . . . . A 854 LEU HG . 34753 1 508 . 1 . 1 44 44 LEU HD11 H 1 0.873 0.020 . 2 . . . . A 854 LEU HD11 . 34753 1 509 . 1 . 1 44 44 LEU HD12 H 1 0.873 0.020 . 2 . . . . A 854 LEU HD12 . 34753 1 510 . 1 . 1 44 44 LEU HD13 H 1 0.873 0.020 . 2 . . . . A 854 LEU HD13 . 34753 1 511 . 1 . 1 44 44 LEU HD21 H 1 0.830 0.020 . 2 . . . . A 854 LEU HD21 . 34753 1 512 . 1 . 1 44 44 LEU HD22 H 1 0.830 0.020 . 2 . . . . A 854 LEU HD22 . 34753 1 513 . 1 . 1 44 44 LEU HD23 H 1 0.830 0.020 . 2 . . . . A 854 LEU HD23 . 34753 1 514 . 1 . 1 44 44 LEU CA C 13 53.411 0.400 . 1 . . . . A 854 LEU CA . 34753 1 515 . 1 . 1 44 44 LEU CB C 13 41.939 0.400 . 1 . . . . A 854 LEU CB . 34753 1 516 . 1 . 1 44 44 LEU CG C 13 26.943 0.400 . 1 . . . . A 854 LEU CG . 34753 1 517 . 1 . 1 44 44 LEU CD1 C 13 24.160 0.400 . 2 . . . . A 854 LEU CD1 . 34753 1 518 . 1 . 1 44 44 LEU CD2 C 13 25.533 0.400 . 2 . . . . A 854 LEU CD2 . 34753 1 519 . 1 . 1 44 44 LEU N N 15 118.962 0.400 . 1 . . . . A 854 LEU N . 34753 1 520 . 1 . 1 45 45 PRO HA H 1 4.470 0.020 . 1 . . . . A 855 PRO HA . 34753 1 521 . 1 . 1 45 45 PRO HB2 H 1 2.055 0.020 . 2 . . . . A 855 PRO HB2 . 34753 1 522 . 1 . 1 45 45 PRO HB3 H 1 1.842 0.020 . 2 . . . . A 855 PRO HB3 . 34753 1 523 . 1 . 1 45 45 PRO HG2 H 1 1.860 0.020 . 2 . . . . A 855 PRO HG2 . 34753 1 524 . 1 . 1 45 45 PRO HG3 H 1 1.667 0.020 . 2 . . . . A 855 PRO HG3 . 34753 1 525 . 1 . 1 45 45 PRO HD2 H 1 3.681 0.020 . 2 . . . . A 855 PRO HD2 . 34753 1 526 . 1 . 1 45 45 PRO HD3 H 1 3.164 0.020 . 2 . . . . A 855 PRO HD3 . 34753 1 527 . 1 . 1 45 45 PRO C C 13 175.731 0.400 . 1 . . . . A 855 PRO C . 34753 1 528 . 1 . 1 45 45 PRO CA C 13 63.787 0.400 . 1 . . . . A 855 PRO CA . 34753 1 529 . 1 . 1 45 45 PRO CB C 13 30.837 0.400 . 1 . . . . A 855 PRO CB . 34753 1 530 . 1 . 1 45 45 PRO CG C 13 27.502 0.400 . 1 . . . . A 855 PRO CG . 34753 1 531 . 1 . 1 45 45 PRO CD C 13 50.384 0.400 . 1 . . . . A 855 PRO CD . 34753 1 532 . 1 . 1 46 46 TRP H H 1 7.143 0.020 . 1 . . . . A 856 TRP H . 34753 1 533 . 1 . 1 46 46 TRP HA H 1 4.672 0.020 . 1 . . . . A 856 TRP HA . 34753 1 534 . 1 . 1 46 46 TRP HB2 H 1 3.264 0.020 . 2 . . . . A 856 TRP HB2 . 34753 1 535 . 1 . 1 46 46 TRP HB3 H 1 3.264 0.020 . 2 . . . . A 856 TRP HB3 . 34753 1 536 . 1 . 1 46 46 TRP HD1 H 1 7.304 0.020 . 1 . . . . A 856 TRP HD1 . 34753 1 537 . 1 . 1 46 46 TRP HE1 H 1 10.419 0.020 . 1 . . . . A 856 TRP HE1 . 34753 1 538 . 1 . 1 46 46 TRP C C 13 175.679 0.400 . 1 . . . . A 856 TRP C . 34753 1 539 . 1 . 1 46 46 TRP CA C 13 57.903 0.400 . 1 . . . . A 856 TRP CA . 34753 1 540 . 1 . 1 46 46 TRP CB C 13 29.544 0.400 . 1 . . . . A 856 TRP CB . 34753 1 541 . 1 . 1 46 46 TRP N N 15 117.005 0.400 . 1 . . . . A 856 TRP N . 34753 1 542 . 1 . 1 46 46 TRP NE1 N 15 130.691 0.400 . 1 . . . . A 856 TRP NE1 . 34753 1 543 . 1 . 1 47 47 ARG H H 1 7.802 0.020 . 1 . . . . A 857 ARG H . 34753 1 544 . 1 . 1 47 47 ARG HA H 1 4.322 0.020 . 1 . . . . A 857 ARG HA . 34753 1 545 . 1 . 1 47 47 ARG HB2 H 1 1.839 0.020 . 2 . . . . A 857 ARG HB2 . 34753 1 546 . 1 . 1 47 47 ARG HB3 H 1 1.670 0.020 . 2 . . . . A 857 ARG HB3 . 34753 1 547 . 1 . 1 47 47 ARG HG2 H 1 1.486 0.020 . 2 . . . . A 857 ARG HG2 . 34753 1 548 . 1 . 1 47 47 ARG HG3 H 1 1.486 0.020 . 2 . . . . A 857 ARG HG3 . 34753 1 549 . 1 . 1 47 47 ARG HD2 H 1 3.161 0.020 . 2 . . . . A 857 ARG HD2 . 34753 1 550 . 1 . 1 47 47 ARG HD3 H 1 3.161 0.020 . 2 . . . . A 857 ARG HD3 . 34753 1 551 . 1 . 1 47 47 ARG C C 13 176.558 0.400 . 1 . . . . A 857 ARG C . 34753 1 552 . 1 . 1 47 47 ARG CA C 13 56.129 0.400 . 1 . . . . A 857 ARG CA . 34753 1 553 . 1 . 1 47 47 ARG CB C 13 30.961 0.400 . 1 . . . . A 857 ARG CB . 34753 1 554 . 1 . 1 47 47 ARG CG C 13 27.145 0.400 . 1 . . . . A 857 ARG CG . 34753 1 555 . 1 . 1 47 47 ARG CD C 13 43.574 0.400 . 1 . . . . A 857 ARG CD . 34753 1 556 . 1 . 1 47 47 ARG N N 15 120.863 0.400 . 1 . . . . A 857 ARG N . 34753 1 557 . 1 . 1 48 48 GLY H H 1 7.987 0.020 . 1 . . . . A 858 GLY H . 34753 1 558 . 1 . 1 48 48 GLY HA2 H 1 3.890 0.020 . 2 . . . . A 858 GLY HA2 . 34753 1 559 . 1 . 1 48 48 GLY HA3 H 1 3.890 0.020 . 2 . . . . A 858 GLY HA3 . 34753 1 560 . 1 . 1 48 48 GLY C C 13 174.026 0.400 . 1 . . . . A 858 GLY C . 34753 1 561 . 1 . 1 48 48 GLY CA C 13 45.581 0.400 . 1 . . . . A 858 GLY CA . 34753 1 562 . 1 . 1 48 48 GLY N N 15 108.539 0.400 . 1 . . . . A 858 GLY N . 34753 1 563 . 1 . 1 49 49 ARG H H 1 8.114 0.020 . 1 . . . . A 859 ARG H . 34753 1 564 . 1 . 1 49 49 ARG HA H 1 4.356 0.020 . 1 . . . . A 859 ARG HA . 34753 1 565 . 1 . 1 49 49 ARG HB2 H 1 1.906 0.020 . 2 . . . . A 859 ARG HB2 . 34753 1 566 . 1 . 1 49 49 ARG HB3 H 1 1.790 0.020 . 2 . . . . A 859 ARG HB3 . 34753 1 567 . 1 . 1 49 49 ARG HG2 H 1 1.677 0.020 . 2 . . . . A 859 ARG HG2 . 34753 1 568 . 1 . 1 49 49 ARG HG3 H 1 1.677 0.020 . 2 . . . . A 859 ARG HG3 . 34753 1 569 . 1 . 1 49 49 ARG HD2 H 1 3.215 0.020 . 2 . . . . A 859 ARG HD2 . 34753 1 570 . 1 . 1 49 49 ARG HD3 H 1 3.215 0.020 . 2 . . . . A 859 ARG HD3 . 34753 1 571 . 1 . 1 49 49 ARG C C 13 175.648 0.400 . 1 . . . . A 859 ARG C . 34753 1 572 . 1 . 1 49 49 ARG CA C 13 56.344 0.400 . 1 . . . . A 859 ARG CA . 34753 1 573 . 1 . 1 49 49 ARG CB C 13 31.119 0.400 . 1 . . . . A 859 ARG CB . 34753 1 574 . 1 . 1 49 49 ARG CG C 13 27.653 0.400 . 1 . . . . A 859 ARG CG . 34753 1 575 . 1 . 1 49 49 ARG CD C 13 43.655 0.400 . 1 . . . . A 859 ARG CD . 34753 1 576 . 1 . 1 49 49 ARG N N 15 120.560 0.400 . 1 . . . . A 859 ARG N . 34753 1 577 . 1 . 1 50 50 GLN H H 1 7.951 0.020 . 1 . . . . A 860 GLN H . 34753 1 578 . 1 . 1 50 50 GLN HA H 1 4.180 0.020 . 1 . . . . A 860 GLN HA . 34753 1 579 . 1 . 1 50 50 GLN HB2 H 1 2.118 0.020 . 2 . . . . A 860 GLN HB2 . 34753 1 580 . 1 . 1 50 50 GLN HB3 H 1 1.928 0.020 . 2 . . . . A 860 GLN HB3 . 34753 1 581 . 1 . 1 50 50 GLN HG2 H 1 2.302 0.020 . 2 . . . . A 860 GLN HG2 . 34753 1 582 . 1 . 1 50 50 GLN CA C 13 57.649 0.400 . 1 . . . . A 860 GLN CA . 34753 1 583 . 1 . 1 50 50 GLN CB C 13 30.760 0.400 . 1 . . . . A 860 GLN CB . 34753 1 584 . 1 . 1 50 50 GLN CG C 13 34.606 0.400 . 1 . . . . A 860 GLN CG . 34753 1 585 . 1 . 1 50 50 GLN N N 15 126.336 0.400 . 1 . . . . A 860 GLN N . 34753 1 stop_ save_