data_34752 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34752 _Entry.Title ; Solution structure of TLR5 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 A. Shabalkina A. V. . . 34752 2 F. Kornilov F. D. . . 34752 3 M. Goncharuk M. V. . . 34752 4 S. Goncharuk S. A. . . 34752 5 A. Arseniev A. S. . . 34752 6 K. Mineev K. S. . . 34752 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'MEMBRANE PROTEIN' . 34752 PROTEIN . 34752 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34752 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 172 34752 '15N chemical shifts' 48 34752 '1H chemical shifts' 373 34752 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 . 34752 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 8AR2 'BMRB Entry Tracking System' 34752 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34752 _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. . . 34752 1 2 A. Shabalkina A. V. . . 34752 1 3 L. Cong L. . . . 34752 1 4 P. Volynsky P. E. . . 34752 1 5 E. Kot E. F. . . 34752 1 6 A. Kayushin A. L. . . 34752 1 7 V. Lushpa V. A. . . 34752 1 8 M. Goncharuk M. V. . . 34752 1 9 A. Arseniev A. S. . . 34752 1 10 S. Goncharuk S. A. . . 34752 1 11 W. Xiaohui W. . . . 34752 1 12 K. Mineev K. S. . . 34752 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34752 _Assembly.ID 1 _Assembly.Name 'Toll-like receptor 5' _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 . . . . . . 34752 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34752 _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 ; MEEVLKSLKFSLFIVCTVTL TLFLMTILTVTKFRGFCFIC YKTAQRLVFK ; _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 5880.270 _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 'Toll/interleukin-1 receptor-like protein 3' common 34752 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 1 631 MET . 34752 1 2 632 GLU . 34752 1 3 633 GLU . 34752 1 4 634 VAL . 34752 1 5 635 LEU . 34752 1 6 636 LYS . 34752 1 7 637 SER . 34752 1 8 638 LEU . 34752 1 9 639 LYS . 34752 1 10 640 PHE . 34752 1 11 641 SER . 34752 1 12 642 LEU . 34752 1 13 643 PHE . 34752 1 14 644 ILE . 34752 1 15 645 VAL . 34752 1 16 646 CYS . 34752 1 17 647 THR . 34752 1 18 648 VAL . 34752 1 19 649 THR . 34752 1 20 650 LEU . 34752 1 21 651 THR . 34752 1 22 652 LEU . 34752 1 23 653 PHE . 34752 1 24 654 LEU . 34752 1 25 655 MET . 34752 1 26 656 THR . 34752 1 27 657 ILE . 34752 1 28 658 LEU . 34752 1 29 659 THR . 34752 1 30 660 VAL . 34752 1 31 661 THR . 34752 1 32 662 LYS . 34752 1 33 663 PHE . 34752 1 34 664 ARG . 34752 1 35 665 GLY . 34752 1 36 666 PHE . 34752 1 37 667 CYS . 34752 1 38 668 PHE . 34752 1 39 669 ILE . 34752 1 40 670 CYS . 34752 1 41 671 TYR . 34752 1 42 672 LYS . 34752 1 43 673 THR . 34752 1 44 674 ALA . 34752 1 45 675 GLN . 34752 1 46 676 ARG . 34752 1 47 677 LEU . 34752 1 48 678 VAL . 34752 1 49 679 PHE . 34752 1 50 680 LYS . 34752 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 34752 1 . GLU 2 2 34752 1 . GLU 3 3 34752 1 . VAL 4 4 34752 1 . LEU 5 5 34752 1 . LYS 6 6 34752 1 . SER 7 7 34752 1 . LEU 8 8 34752 1 . LYS 9 9 34752 1 . PHE 10 10 34752 1 . SER 11 11 34752 1 . LEU 12 12 34752 1 . PHE 13 13 34752 1 . ILE 14 14 34752 1 . VAL 15 15 34752 1 . CYS 16 16 34752 1 . THR 17 17 34752 1 . VAL 18 18 34752 1 . THR 19 19 34752 1 . LEU 20 20 34752 1 . THR 21 21 34752 1 . LEU 22 22 34752 1 . PHE 23 23 34752 1 . LEU 24 24 34752 1 . MET 25 25 34752 1 . THR 26 26 34752 1 . ILE 27 27 34752 1 . LEU 28 28 34752 1 . THR 29 29 34752 1 . VAL 30 30 34752 1 . THR 31 31 34752 1 . LYS 32 32 34752 1 . PHE 33 33 34752 1 . ARG 34 34 34752 1 . GLY 35 35 34752 1 . PHE 36 36 34752 1 . CYS 37 37 34752 1 . PHE 38 38 34752 1 . ILE 39 39 34752 1 . CYS 40 40 34752 1 . TYR 41 41 34752 1 . LYS 42 42 34752 1 . THR 43 43 34752 1 . ALA 44 44 34752 1 . GLN 45 45 34752 1 . ARG 46 46 34752 1 . LEU 47 47 34752 1 . VAL 48 48 34752 1 . PHE 49 49 34752 1 . LYS 50 50 34752 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 34752 _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 . . . . . . . . . . . 'TLR5, TIL3' . 34752 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 34752 _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 . . . . . . . . . . 34752 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34752 _Sample.ID 1 _Sample.Name . _Sample.Type micelle _Sample.Sub_type . _Sample.Details ; 1000 uM [U-13C; U-15N] protein, 220 mM [U-2H] DPC, 20 mM potassium phosphate, 4 mM TCEP, 0.05 % w/v sodium azide, 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 . . . . 34752 1 2 DPC [U-2H] . . . . . . 220 . . mM . . . . 34752 1 3 'potassium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 34752 1 4 TCEP 'natural abundance' . . . . . . 4 . . mM . . . . 34752 1 5 'sodium azide' 'natural abundance' . . . . . . 0.05 . . '% w/v' . . . . 34752 1 6 TSP 'natural abundance' . . . . . . 1 . . mM . . . . 34752 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 34752 _Sample.ID 2 _Sample.Name . _Sample.Type micelle _Sample.Sub_type . _Sample.Details ; 180 uM [U-15N] protein, 40 mM DPC, 30 mM potassium phosphate, 4 mM TCEP, 0.05 % w/v sodium azide, 1 mM TSP, 30 mg/mL dGpG, 100 mM potassium chloride, 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 . . . . 34752 2 2 DPC 'natural abundance' . . . . . . 40 . . mM . . . . 34752 2 3 'potassium phosphate' 'natural abundance' . . . . . . 30 . . mM . . . . 34752 2 4 TCEP 'natural abundance' . . . . . . 4 . . mM . . . . 34752 2 5 'sodium azide' 'natural abundance' . . . . . . 0.05 . . '% w/v' . . . . 34752 2 6 TSP 'natural abundance' . . . . . . 1 . . mM . . . . 34752 2 7 dGpG 'natural abundance' . . . . . . 30 . . mg/mL . . . . 34752 2 8 'potassium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 34752 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 34752 _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 34752 1 pH 6.0 0.1 pH 34752 1 pressure 1 . atm 34752 1 temperature 313 . K 34752 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 34752 _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' 160 . mM 34752 2 pH 6.0 0.1 pH 34752 2 pressure 1 . atm 34752 2 temperature 318 . K 34752 2 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34752 _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' . . 34752 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 34752 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34752 _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' . . 34752 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 34752 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34752 _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' . . 34752 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 34752 3 'peak picking' . 34752 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 34752 _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' . . 34752 4 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 34752 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 34752 _Software.ID 5 _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' . . 34752 5 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 34752 5 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 34752 _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 34752 _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 600 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 34752 _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 . . . 34752 1 2 NMR_spectrometer_2 Bruker 'AVANCE III' . 600 . . . 34752 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 34752 _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 . . . . . . . . . . . . . . . . . 34752 1 2 '2D 1H-13C HSQC aliphatic constant time' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34752 1 3 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34752 1 4 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34752 1 5 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34752 1 6 '3D HNCA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34752 1 7 '3D HN(CO)CA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34752 1 8 '3D HCCH-TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34752 1 9 '3D hCCH-TOCSY constant time' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34752 1 10 '3D 1H-15N NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34752 1 11 '3D 1H-13C NOESY aliphatic' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34752 1 12 '3D 1H-13C NOESY aliphatic constant time' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34752 1 13 '2D CBHD aromatic' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34752 1 14 '3D hCCH-COSY aromatic' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34752 1 15 '2D CGCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34752 1 16 '2D CGN' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34752 1 17 '2D 1H-15N HSQC' no . . . . . . . . . . . . 2 $sample_2 anisotropic . . 2 $sample_conditions_2 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 34752 1 18 '2D 1H-15N IPAP-HSQC' no . . . . . . . . . . . . 2 $sample_2 anisotropic . . 2 $sample_conditions_2 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 34752 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 34752 _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 . . . . . 34752 1 H 1 TSP 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 34752 1 N 15 TSP 'methyl protons' . . . . ppm 0.000 internal indirect 0.101329118 . . . . . 34752 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 34752 _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' . . . 34752 1 2 '2D 1H-13C HSQC aliphatic constant time' . . . 34752 1 3 '2D 1H-13C HSQC aliphatic' . . . 34752 1 4 '2D 1H-13C HSQC aromatic' . . . 34752 1 5 '3D HNCO' . . . 34752 1 6 '3D HNCA' . . . 34752 1 7 '3D HN(CO)CA' . . . 34752 1 8 '3D HCCH-TOCSY' . . . 34752 1 9 '3D hCCH-TOCSY constant time' . . . 34752 1 10 '3D 1H-15N NOESY' . . . 34752 1 11 '3D 1H-13C NOESY aliphatic' . . . 34752 1 12 '3D 1H-13C NOESY aliphatic constant time' . . . 34752 1 13 '2D CBHD aromatic' . . . 34752 1 14 '3D hCCH-COSY aromatic' . . . 34752 1 15 '2D CGCO' . . . 34752 1 16 '2D CGN' . . . 34752 1 17 '2D 1H-15N HSQC' . . . 34752 1 18 '2D 1H-15N IPAP-HSQC' . . . 34752 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 9.043 0.020 . 1 . . . . A 631 MET H1 . 34752 1 2 . 1 . 1 1 1 MET HA H 1 4.221 0.020 . 1 . . . . A 631 MET HA . 34752 1 3 . 1 . 1 1 1 MET HB2 H 1 2.116 0.020 . 2 . . . . A 631 MET HB2 . 34752 1 4 . 1 . 1 1 1 MET HB3 H 1 2.072 0.020 . 2 . . . . A 631 MET HB3 . 34752 1 5 . 1 . 1 1 1 MET HG2 H 1 2.579 0.020 . 2 . . . . A 631 MET HG2 . 34752 1 6 . 1 . 1 1 1 MET HG3 H 1 2.579 0.020 . 2 . . . . A 631 MET HG3 . 34752 1 7 . 1 . 1 1 1 MET CA C 13 56.971 0.400 . 1 . . . . A 631 MET CA . 34752 1 8 . 1 . 1 1 1 MET CB C 13 32.861 0.400 . 1 . . . . A 631 MET CB . 34752 1 9 . 1 . 1 1 1 MET CG C 13 32.647 0.400 . 1 . . . . A 631 MET CG . 34752 1 10 . 1 . 1 1 1 MET N N 15 128.996 0.400 . 1 . . . . A 631 MET N . 34752 1 11 . 1 . 1 2 2 GLU H H 1 9.033 0.020 . 1 . . . . A 632 GLU H . 34752 1 12 . 1 . 1 2 2 GLU HA H 1 3.895 0.020 . 1 . . . . A 632 GLU HA . 34752 1 13 . 1 . 1 2 2 GLU HB2 H 1 2.070 0.020 . 2 . . . . A 632 GLU HB2 . 34752 1 14 . 1 . 1 2 2 GLU HB3 H 1 2.070 0.020 . 2 . . . . A 632 GLU HB3 . 34752 1 15 . 1 . 1 2 2 GLU HG2 H 1 2.256 0.020 . 2 . . . . A 632 GLU HG2 . 34752 1 16 . 1 . 1 2 2 GLU HG3 H 1 2.256 0.020 . 2 . . . . A 632 GLU HG3 . 34752 1 17 . 1 . 1 2 2 GLU CA C 13 60.437 0.400 . 1 . . . . A 632 GLU CA . 34752 1 18 . 1 . 1 2 2 GLU CB C 13 29.178 0.400 . 1 . . . . A 632 GLU CB . 34752 1 19 . 1 . 1 2 2 GLU CG C 13 36.431 0.400 . 1 . . . . A 632 GLU CG . 34752 1 20 . 1 . 1 2 2 GLU N N 15 119.388 0.400 . 1 . . . . A 632 GLU N . 34752 1 21 . 1 . 1 3 3 GLU H H 1 7.946 0.020 . 1 . . . . A 633 GLU H . 34752 1 22 . 1 . 1 3 3 GLU HA H 1 4.049 0.020 . 1 . . . . A 633 GLU HA . 34752 1 23 . 1 . 1 3 3 GLU HB2 H 1 2.057 0.020 . 2 . . . . A 633 GLU HB2 . 34752 1 24 . 1 . 1 3 3 GLU HB3 H 1 2.057 0.020 . 2 . . . . A 633 GLU HB3 . 34752 1 25 . 1 . 1 3 3 GLU HG2 H 1 2.307 0.020 . 2 . . . . A 633 GLU HG2 . 34752 1 26 . 1 . 1 3 3 GLU HG3 H 1 2.307 0.020 . 2 . . . . A 633 GLU HG3 . 34752 1 27 . 1 . 1 3 3 GLU CA C 13 59.130 0.400 . 1 . . . . A 633 GLU CA . 34752 1 28 . 1 . 1 3 3 GLU CB C 13 29.467 0.400 . 1 . . . . A 633 GLU CB . 34752 1 29 . 1 . 1 3 3 GLU CG C 13 36.390 0.400 . 1 . . . . A 633 GLU CG . 34752 1 30 . 1 . 1 3 3 GLU N N 15 117.494 0.400 . 1 . . . . A 633 GLU N . 34752 1 31 . 1 . 1 4 4 VAL H H 1 7.631 0.020 . 1 . . . . A 634 VAL H . 34752 1 32 . 1 . 1 4 4 VAL HA H 1 3.713 0.020 . 1 . . . . A 634 VAL HA . 34752 1 33 . 1 . 1 4 4 VAL HB H 1 2.200 0.020 . 1 . . . . A 634 VAL HB . 34752 1 34 . 1 . 1 4 4 VAL HG11 H 1 0.886 0.020 . 2 . . . . A 634 VAL HG11 . 34752 1 35 . 1 . 1 4 4 VAL HG12 H 1 0.886 0.020 . 2 . . . . A 634 VAL HG12 . 34752 1 36 . 1 . 1 4 4 VAL HG13 H 1 0.886 0.020 . 2 . . . . A 634 VAL HG13 . 34752 1 37 . 1 . 1 4 4 VAL HG21 H 1 1.027 0.020 . 2 . . . . A 634 VAL HG21 . 34752 1 38 . 1 . 1 4 4 VAL HG22 H 1 1.027 0.020 . 2 . . . . A 634 VAL HG22 . 34752 1 39 . 1 . 1 4 4 VAL HG23 H 1 1.027 0.020 . 2 . . . . A 634 VAL HG23 . 34752 1 40 . 1 . 1 4 4 VAL CA C 13 66.144 0.400 . 1 . . . . A 634 VAL CA . 34752 1 41 . 1 . 1 4 4 VAL CB C 13 31.900 0.400 . 1 . . . . A 634 VAL CB . 34752 1 42 . 1 . 1 4 4 VAL CG1 C 13 21.572 0.400 . 2 . . . . A 634 VAL CG1 . 34752 1 43 . 1 . 1 4 4 VAL CG2 C 13 22.778 0.400 . 2 . . . . A 634 VAL CG2 . 34752 1 44 . 1 . 1 4 4 VAL N N 15 119.129 0.400 . 1 . . . . A 634 VAL N . 34752 1 45 . 1 . 1 5 5 LEU H H 1 7.939 0.020 . 1 . . . . A 635 LEU H . 34752 1 46 . 1 . 1 5 5 LEU HA H 1 4.003 0.020 . 1 . . . . A 635 LEU HA . 34752 1 47 . 1 . 1 5 5 LEU HB2 H 1 1.820 0.020 . 2 . . . . A 635 LEU HB2 . 34752 1 48 . 1 . 1 5 5 LEU HB3 H 1 1.540 0.020 . 2 . . . . A 635 LEU HB3 . 34752 1 49 . 1 . 1 5 5 LEU HG H 1 1.809 0.020 . 1 . . . . A 635 LEU HG . 34752 1 50 . 1 . 1 5 5 LEU HD11 H 1 0.889 0.020 . 2 . . . . A 635 LEU HD11 . 34752 1 51 . 1 . 1 5 5 LEU HD12 H 1 0.889 0.020 . 2 . . . . A 635 LEU HD12 . 34752 1 52 . 1 . 1 5 5 LEU HD13 H 1 0.889 0.020 . 2 . . . . A 635 LEU HD13 . 34752 1 53 . 1 . 1 5 5 LEU HD21 H 1 0.818 0.020 . 2 . . . . A 635 LEU HD21 . 34752 1 54 . 1 . 1 5 5 LEU HD22 H 1 0.818 0.020 . 2 . . . . A 635 LEU HD22 . 34752 1 55 . 1 . 1 5 5 LEU HD23 H 1 0.818 0.020 . 2 . . . . A 635 LEU HD23 . 34752 1 56 . 1 . 1 5 5 LEU CA C 13 57.627 0.400 . 1 . . . . A 635 LEU CA . 34752 1 57 . 1 . 1 5 5 LEU CB C 13 41.698 0.400 . 1 . . . . A 635 LEU CB . 34752 1 58 . 1 . 1 5 5 LEU CG C 13 27.329 0.400 . 1 . . . . A 635 LEU CG . 34752 1 59 . 1 . 1 5 5 LEU CD1 C 13 25.689 0.400 . 2 . . . . A 635 LEU CD1 . 34752 1 60 . 1 . 1 5 5 LEU CD2 C 13 23.478 0.400 . 2 . . . . A 635 LEU CD2 . 34752 1 61 . 1 . 1 5 5 LEU N N 15 118.189 0.400 . 1 . . . . A 635 LEU N . 34752 1 62 . 1 . 1 6 6 LYS H H 1 7.626 0.020 . 1 . . . . A 636 LYS H . 34752 1 63 . 1 . 1 6 6 LYS HA H 1 4.086 0.020 . 1 . . . . A 636 LYS HA . 34752 1 64 . 1 . 1 6 6 LYS HB2 H 1 1.903 0.020 . 2 . . . . A 636 LYS HB2 . 34752 1 65 . 1 . 1 6 6 LYS HB3 H 1 1.903 0.020 . 2 . . . . A 636 LYS HB3 . 34752 1 66 . 1 . 1 6 6 LYS HG2 H 1 1.614 0.020 . 2 . . . . A 636 LYS HG2 . 34752 1 67 . 1 . 1 6 6 LYS HG3 H 1 1.449 0.020 . 2 . . . . A 636 LYS HG3 . 34752 1 68 . 1 . 1 6 6 LYS HD2 H 1 1.684 0.020 . 2 . . . . A 636 LYS HD2 . 34752 1 69 . 1 . 1 6 6 LYS HD3 H 1 1.684 0.020 . 2 . . . . A 636 LYS HD3 . 34752 1 70 . 1 . 1 6 6 LYS HE2 H 1 2.926 0.020 . 2 . . . . A 636 LYS HE2 . 34752 1 71 . 1 . 1 6 6 LYS HE3 H 1 2.926 0.020 . 2 . . . . A 636 LYS HE3 . 34752 1 72 . 1 . 1 6 6 LYS CA C 13 58.752 0.400 . 1 . . . . A 636 LYS CA . 34752 1 73 . 1 . 1 6 6 LYS CB C 13 32.866 0.400 . 1 . . . . A 636 LYS CB . 34752 1 74 . 1 . 1 6 6 LYS CG C 13 25.709 0.400 . 1 . . . . A 636 LYS CG . 34752 1 75 . 1 . 1 6 6 LYS CD C 13 29.718 0.400 . 1 . . . . A 636 LYS CD . 34752 1 76 . 1 . 1 6 6 LYS CE C 13 42.280 0.400 . 1 . . . . A 636 LYS CE . 34752 1 77 . 1 . 1 6 6 LYS N N 15 115.897 0.400 . 1 . . . . A 636 LYS N . 34752 1 78 . 1 . 1 7 7 SER H H 1 7.662 0.020 . 1 . . . . A 637 SER H . 34752 1 79 . 1 . 1 7 7 SER HA H 1 4.528 0.020 . 1 . . . . A 637 SER HA . 34752 1 80 . 1 . 1 7 7 SER HB2 H 1 4.003 0.020 . 2 . . . . A 637 SER HB2 . 34752 1 81 . 1 . 1 7 7 SER HB3 H 1 4.003 0.020 . 2 . . . . A 637 SER HB3 . 34752 1 82 . 1 . 1 7 7 SER CA C 13 59.188 0.400 . 1 . . . . A 637 SER CA . 34752 1 83 . 1 . 1 7 7 SER CB C 13 64.223 0.400 . 1 . . . . A 637 SER CB . 34752 1 84 . 1 . 1 7 7 SER N N 15 113.753 0.400 . 1 . . . . A 637 SER N . 34752 1 85 . 1 . 1 8 8 LEU H H 1 7.918 0.020 . 1 . . . . A 638 LEU H . 34752 1 86 . 1 . 1 8 8 LEU HA H 1 4.231 0.020 . 1 . . . . A 638 LEU HA . 34752 1 87 . 1 . 1 8 8 LEU HB2 H 1 1.798 0.020 . 2 . . . . A 638 LEU HB2 . 34752 1 88 . 1 . 1 8 8 LEU HB3 H 1 1.551 0.020 . 2 . . . . A 638 LEU HB3 . 34752 1 89 . 1 . 1 8 8 LEU HG H 1 1.823 0.020 . 1 . . . . A 638 LEU HG . 34752 1 90 . 1 . 1 8 8 LEU HD11 H 1 0.916 0.020 . 2 . . . . A 638 LEU HD11 . 34752 1 91 . 1 . 1 8 8 LEU HD12 H 1 0.916 0.020 . 2 . . . . A 638 LEU HD12 . 34752 1 92 . 1 . 1 8 8 LEU HD13 H 1 0.916 0.020 . 2 . . . . A 638 LEU HD13 . 34752 1 93 . 1 . 1 8 8 LEU HD21 H 1 0.869 0.020 . 2 . . . . A 638 LEU HD21 . 34752 1 94 . 1 . 1 8 8 LEU HD22 H 1 0.869 0.020 . 2 . . . . A 638 LEU HD22 . 34752 1 95 . 1 . 1 8 8 LEU HD23 H 1 0.869 0.020 . 2 . . . . A 638 LEU HD23 . 34752 1 96 . 1 . 1 8 8 LEU CA C 13 56.589 0.400 . 1 . . . . A 638 LEU CA . 34752 1 97 . 1 . 1 8 8 LEU CB C 13 42.485 0.400 . 1 . . . . A 638 LEU CB . 34752 1 98 . 1 . 1 8 8 LEU CG C 13 26.968 0.400 . 1 . . . . A 638 LEU CG . 34752 1 99 . 1 . 1 8 8 LEU CD1 C 13 25.536 0.400 . 2 . . . . A 638 LEU CD1 . 34752 1 100 . 1 . 1 8 8 LEU CD2 C 13 24.303 0.400 . 2 . . . . A 638 LEU CD2 . 34752 1 101 . 1 . 1 8 8 LEU N N 15 124.246 0.400 . 1 . . . . A 638 LEU N . 34752 1 102 . 1 . 1 9 9 LYS H H 1 8.018 0.020 . 1 . . . . A 639 LYS H . 34752 1 103 . 1 . 1 9 9 LYS HA H 1 4.106 0.020 . 1 . . . . A 639 LYS HA . 34752 1 104 . 1 . 1 9 9 LYS HB2 H 1 1.808 0.020 . 2 . . . . A 639 LYS HB2 . 34752 1 105 . 1 . 1 9 9 LYS HB3 H 1 1.808 0.020 . 2 . . . . A 639 LYS HB3 . 34752 1 106 . 1 . 1 9 9 LYS HG2 H 1 1.318 0.020 . 2 . . . . A 639 LYS HG2 . 34752 1 107 . 1 . 1 9 9 LYS HG3 H 1 1.449 0.020 . 2 . . . . A 639 LYS HG3 . 34752 1 108 . 1 . 1 9 9 LYS HD2 H 1 1.723 0.020 . 2 . . . . A 639 LYS HD2 . 34752 1 109 . 1 . 1 9 9 LYS HD3 H 1 1.723 0.020 . 2 . . . . A 639 LYS HD3 . 34752 1 110 . 1 . 1 9 9 LYS HE2 H 1 2.919 0.020 . 2 . . . . A 639 LYS HE2 . 34752 1 111 . 1 . 1 9 9 LYS HE3 H 1 2.919 0.020 . 2 . . . . A 639 LYS HE3 . 34752 1 112 . 1 . 1 9 9 LYS CA C 13 58.325 0.400 . 1 . . . . A 639 LYS CA . 34752 1 113 . 1 . 1 9 9 LYS CB C 13 32.952 0.400 . 1 . . . . A 639 LYS CB . 34752 1 114 . 1 . 1 9 9 LYS CG C 13 25.379 0.400 . 1 . . . . A 639 LYS CG . 34752 1 115 . 1 . 1 9 9 LYS CD C 13 29.622 0.400 . 1 . . . . A 639 LYS CD . 34752 1 116 . 1 . 1 9 9 LYS CE C 13 42.106 0.400 . 1 . . . . A 639 LYS CE . 34752 1 117 . 1 . 1 9 9 LYS N N 15 118.532 0.400 . 1 . . . . A 639 LYS N . 34752 1 118 . 1 . 1 10 10 PHE H H 1 8.248 0.020 . 1 . . . . A 640 PHE H . 34752 1 119 . 1 . 1 10 10 PHE HA H 1 4.429 0.020 . 1 . . . . A 640 PHE HA . 34752 1 120 . 1 . 1 10 10 PHE HB2 H 1 3.222 0.020 . 2 . . . . A 640 PHE HB2 . 34752 1 121 . 1 . 1 10 10 PHE HB3 H 1 3.147 0.020 . 2 . . . . A 640 PHE HB3 . 34752 1 122 . 1 . 1 10 10 PHE CA C 13 59.947 0.400 . 1 . . . . A 640 PHE CA . 34752 1 123 . 1 . 1 10 10 PHE CB C 13 39.660 0.400 . 1 . . . . A 640 PHE CB . 34752 1 124 . 1 . 1 10 10 PHE N N 15 119.165 0.400 . 1 . . . . A 640 PHE N . 34752 1 125 . 1 . 1 11 11 SER H H 1 8.021 0.020 . 1 . . . . A 641 SER H . 34752 1 126 . 1 . 1 11 11 SER HA H 1 4.257 0.020 . 1 . . . . A 641 SER HA . 34752 1 127 . 1 . 1 11 11 SER HB2 H 1 3.858 0.020 . 2 . . . . A 641 SER HB2 . 34752 1 128 . 1 . 1 11 11 SER HB3 H 1 4.122 0.020 . 2 . . . . A 641 SER HB3 . 34752 1 129 . 1 . 1 11 11 SER CA C 13 60.461 0.400 . 1 . . . . A 641 SER CA . 34752 1 130 . 1 . 1 11 11 SER CB C 13 64.068 0.400 . 1 . . . . A 641 SER CB . 34752 1 131 . 1 . 1 11 11 SER N N 15 115.439 0.400 . 1 . . . . A 641 SER N . 34752 1 132 . 1 . 1 12 12 LEU H H 1 8.615 0.020 . 1 . . . . A 642 LEU H . 34752 1 133 . 1 . 1 12 12 LEU HA H 1 4.049 0.020 . 1 . . . . A 642 LEU HA . 34752 1 134 . 1 . 1 12 12 LEU HB2 H 1 1.646 0.020 . 2 . . . . A 642 LEU HB2 . 34752 1 135 . 1 . 1 12 12 LEU HB3 H 1 1.841 0.020 . 2 . . . . A 642 LEU HB3 . 34752 1 136 . 1 . 1 12 12 LEU HG H 1 1.741 0.020 . 1 . . . . A 642 LEU HG . 34752 1 137 . 1 . 1 12 12 LEU HD11 H 1 0.880 0.020 . 2 . . . . A 642 LEU HD11 . 34752 1 138 . 1 . 1 12 12 LEU HD12 H 1 0.880 0.020 . 2 . . . . A 642 LEU HD12 . 34752 1 139 . 1 . 1 12 12 LEU HD13 H 1 0.880 0.020 . 2 . . . . A 642 LEU HD13 . 34752 1 140 . 1 . 1 12 12 LEU HD21 H 1 0.912 0.020 . 2 . . . . A 642 LEU HD21 . 34752 1 141 . 1 . 1 12 12 LEU HD22 H 1 0.912 0.020 . 2 . . . . A 642 LEU HD22 . 34752 1 142 . 1 . 1 12 12 LEU HD23 H 1 0.912 0.020 . 2 . . . . A 642 LEU HD23 . 34752 1 143 . 1 . 1 12 12 LEU CA C 13 58.253 0.400 . 1 . . . . A 642 LEU CA . 34752 1 144 . 1 . 1 12 12 LEU CB C 13 41.851 0.400 . 1 . . . . A 642 LEU CB . 34752 1 145 . 1 . 1 12 12 LEU CG C 13 27.382 0.400 . 1 . . . . A 642 LEU CG . 34752 1 146 . 1 . 1 12 12 LEU CD1 C 13 24.613 0.400 . 2 . . . . A 642 LEU CD1 . 34752 1 147 . 1 . 1 12 12 LEU CD2 C 13 25.037 0.400 . 2 . . . . A 642 LEU CD2 . 34752 1 148 . 1 . 1 12 12 LEU N N 15 122.910 0.400 . 1 . . . . A 642 LEU N . 34752 1 149 . 1 . 1 13 13 PHE H H 1 8.560 0.020 . 1 . . . . A 643 PHE H . 34752 1 150 . 1 . 1 13 13 PHE HA H 1 4.096 0.020 . 1 . . . . A 643 PHE HA . 34752 1 151 . 1 . 1 13 13 PHE HB2 H 1 3.276 0.020 . 2 . . . . A 643 PHE HB2 . 34752 1 152 . 1 . 1 13 13 PHE HB3 H 1 3.193 0.020 . 2 . . . . A 643 PHE HB3 . 34752 1 153 . 1 . 1 13 13 PHE HD1 H 1 7.347 0.020 . 1 . . . . A 643 PHE HD1 . 34752 1 154 . 1 . 1 13 13 PHE HD2 H 1 7.347 0.020 . 1 . . . . A 643 PHE HD2 . 34752 1 155 . 1 . 1 13 13 PHE CA C 13 62.057 0.400 . 1 . . . . A 643 PHE CA . 34752 1 156 . 1 . 1 13 13 PHE CB C 13 39.013 0.400 . 1 . . . . A 643 PHE CB . 34752 1 157 . 1 . 1 13 13 PHE N N 15 119.892 0.400 . 1 . . . . A 643 PHE N . 34752 1 158 . 1 . 1 14 14 ILE H H 1 8.098 0.020 . 1 . . . . A 644 ILE H . 34752 1 159 . 1 . 1 14 14 ILE HA H 1 3.485 0.020 . 1 . . . . A 644 ILE HA . 34752 1 160 . 1 . 1 14 14 ILE HB H 1 2.063 0.020 . 1 . . . . A 644 ILE HB . 34752 1 161 . 1 . 1 14 14 ILE HG12 H 1 1.578 0.020 . 2 . . . . A 644 ILE HG12 . 34752 1 162 . 1 . 1 14 14 ILE HG13 H 1 1.169 0.020 . 2 . . . . A 644 ILE HG13 . 34752 1 163 . 1 . 1 14 14 ILE HG21 H 1 0.818 0.020 . 1 . . . . A 644 ILE HG21 . 34752 1 164 . 1 . 1 14 14 ILE HG22 H 1 0.818 0.020 . 1 . . . . A 644 ILE HG22 . 34752 1 165 . 1 . 1 14 14 ILE HG23 H 1 0.818 0.020 . 1 . . . . A 644 ILE HG23 . 34752 1 166 . 1 . 1 14 14 ILE HD11 H 1 0.786 0.020 . 1 . . . . A 644 ILE HD11 . 34752 1 167 . 1 . 1 14 14 ILE HD12 H 1 0.786 0.020 . 1 . . . . A 644 ILE HD12 . 34752 1 168 . 1 . 1 14 14 ILE HD13 H 1 0.786 0.020 . 1 . . . . A 644 ILE HD13 . 34752 1 169 . 1 . 1 14 14 ILE CA C 13 64.574 0.400 . 1 . . . . A 644 ILE CA . 34752 1 170 . 1 . 1 14 14 ILE CB C 13 36.978 0.400 . 1 . . . . A 644 ILE CB . 34752 1 171 . 1 . 1 14 14 ILE CG1 C 13 28.917 0.400 . 1 . . . . A 644 ILE CG1 . 34752 1 172 . 1 . 1 14 14 ILE CG2 C 13 17.759 0.400 . 1 . . . . A 644 ILE CG2 . 34752 1 173 . 1 . 1 14 14 ILE CD1 C 13 12.146 0.400 . 1 . . . . A 644 ILE CD1 . 34752 1 174 . 1 . 1 14 14 ILE N N 15 121.205 0.400 . 1 . . . . A 644 ILE N . 34752 1 175 . 1 . 1 15 15 VAL H H 1 8.264 0.020 . 1 . . . . A 645 VAL H . 34752 1 176 . 1 . 1 15 15 VAL HA H 1 3.466 0.020 . 1 . . . . A 645 VAL HA . 34752 1 177 . 1 . 1 15 15 VAL HB H 1 2.167 0.020 . 1 . . . . A 645 VAL HB . 34752 1 178 . 1 . 1 15 15 VAL HG11 H 1 0.897 0.020 . 2 . . . . A 645 VAL HG11 . 34752 1 179 . 1 . 1 15 15 VAL HG12 H 1 0.897 0.020 . 2 . . . . A 645 VAL HG12 . 34752 1 180 . 1 . 1 15 15 VAL HG13 H 1 0.897 0.020 . 2 . . . . A 645 VAL HG13 . 34752 1 181 . 1 . 1 15 15 VAL HG21 H 1 1.046 0.020 . 2 . . . . A 645 VAL HG21 . 34752 1 182 . 1 . 1 15 15 VAL HG22 H 1 1.046 0.020 . 2 . . . . A 645 VAL HG22 . 34752 1 183 . 1 . 1 15 15 VAL HG23 H 1 1.046 0.020 . 2 . . . . A 645 VAL HG23 . 34752 1 184 . 1 . 1 15 15 VAL CA C 13 67.678 0.400 . 1 . . . . A 645 VAL CA . 34752 1 185 . 1 . 1 15 15 VAL CB C 13 31.813 0.400 . 1 . . . . A 645 VAL CB . 34752 1 186 . 1 . 1 15 15 VAL CG1 C 13 21.428 0.400 . 2 . . . . A 645 VAL CG1 . 34752 1 187 . 1 . 1 15 15 VAL CG2 C 13 23.514 0.400 . 2 . . . . A 645 VAL CG2 . 34752 1 188 . 1 . 1 15 15 VAL N N 15 119.374 0.400 . 1 . . . . A 645 VAL N . 34752 1 189 . 1 . 1 16 16 CYS H H 1 8.688 0.020 . 1 . . . . A 646 CYS H . 34752 1 190 . 1 . 1 16 16 CYS HA H 1 3.913 0.020 . 1 . . . . A 646 CYS HA . 34752 1 191 . 1 . 1 16 16 CYS HB2 H 1 2.543 0.020 . 2 . . . . A 646 CYS HB2 . 34752 1 192 . 1 . 1 16 16 CYS HB3 H 1 2.949 0.020 . 2 . . . . A 646 CYS HB3 . 34752 1 193 . 1 . 1 16 16 CYS CA C 13 65.005 0.400 . 1 . . . . A 646 CYS CA . 34752 1 194 . 1 . 1 16 16 CYS CB C 13 27.283 0.400 . 1 . . . . A 646 CYS CB . 34752 1 195 . 1 . 1 16 16 CYS N N 15 119.129 0.400 . 1 . . . . A 646 CYS N . 34752 1 196 . 1 . 1 17 17 THR H H 1 7.925 0.020 . 1 . . . . A 647 THR H . 34752 1 197 . 1 . 1 17 17 THR HA H 1 3.619 0.020 . 1 . . . . A 647 THR HA . 34752 1 198 . 1 . 1 17 17 THR HB H 1 3.880 0.020 . 1 . . . . A 647 THR HB . 34752 1 199 . 1 . 1 17 17 THR HG21 H 1 0.907 0.020 . 1 . . . . A 647 THR HG21 . 34752 1 200 . 1 . 1 17 17 THR HG22 H 1 0.907 0.020 . 1 . . . . A 647 THR HG22 . 34752 1 201 . 1 . 1 17 17 THR HG23 H 1 0.907 0.020 . 1 . . . . A 647 THR HG23 . 34752 1 202 . 1 . 1 17 17 THR CA C 13 68.269 0.400 . 1 . . . . A 647 THR CA . 34752 1 203 . 1 . 1 17 17 THR CB C 13 67.976 0.400 . 1 . . . . A 647 THR CB . 34752 1 204 . 1 . 1 17 17 THR CG2 C 13 21.670 0.400 . 1 . . . . A 647 THR CG2 . 34752 1 205 . 1 . 1 17 17 THR N N 15 116.014 0.400 . 1 . . . . A 647 THR N . 34752 1 206 . 1 . 1 18 18 VAL H H 1 8.556 0.020 . 1 . . . . A 648 VAL H . 34752 1 207 . 1 . 1 18 18 VAL HA H 1 3.427 0.020 . 1 . . . . A 648 VAL HA . 34752 1 208 . 1 . 1 18 18 VAL HB H 1 2.061 0.020 . 1 . . . . A 648 VAL HB . 34752 1 209 . 1 . 1 18 18 VAL HG11 H 1 0.825 0.020 . 2 . . . . A 648 VAL HG11 . 34752 1 210 . 1 . 1 18 18 VAL HG12 H 1 0.825 0.020 . 2 . . . . A 648 VAL HG12 . 34752 1 211 . 1 . 1 18 18 VAL HG13 H 1 0.825 0.020 . 2 . . . . A 648 VAL HG13 . 34752 1 212 . 1 . 1 18 18 VAL HG21 H 1 0.954 0.020 . 2 . . . . A 648 VAL HG21 . 34752 1 213 . 1 . 1 18 18 VAL HG22 H 1 0.954 0.020 . 2 . . . . A 648 VAL HG22 . 34752 1 214 . 1 . 1 18 18 VAL HG23 H 1 0.954 0.020 . 2 . . . . A 648 VAL HG23 . 34752 1 215 . 1 . 1 18 18 VAL CA C 13 67.604 0.400 . 1 . . . . A 648 VAL CA . 34752 1 216 . 1 . 1 18 18 VAL CB C 13 31.718 0.400 . 1 . . . . A 648 VAL CB . 34752 1 217 . 1 . 1 18 18 VAL CG1 C 13 21.352 0.400 . 2 . . . . A 648 VAL CG1 . 34752 1 218 . 1 . 1 18 18 VAL CG2 C 13 23.437 0.400 . 2 . . . . A 648 VAL CG2 . 34752 1 219 . 1 . 1 18 18 VAL N N 15 123.069 0.400 . 1 . . . . A 648 VAL N . 34752 1 220 . 1 . 1 19 19 THR H H 1 7.925 0.020 . 1 . . . . A 649 THR H . 34752 1 221 . 1 . 1 19 19 THR HA H 1 3.583 0.020 . 1 . . . . A 649 THR HA . 34752 1 222 . 1 . 1 19 19 THR HB H 1 4.022 0.020 . 1 . . . . A 649 THR HB . 34752 1 223 . 1 . 1 19 19 THR HG21 H 1 0.975 0.020 . 1 . . . . A 649 THR HG21 . 34752 1 224 . 1 . 1 19 19 THR HG22 H 1 0.975 0.020 . 1 . . . . A 649 THR HG22 . 34752 1 225 . 1 . 1 19 19 THR HG23 H 1 0.975 0.020 . 1 . . . . A 649 THR HG23 . 34752 1 226 . 1 . 1 19 19 THR CA C 13 68.817 0.400 . 1 . . . . A 649 THR CA . 34752 1 227 . 1 . 1 19 19 THR CB C 13 67.944 0.400 . 1 . . . . A 649 THR CB . 34752 1 228 . 1 . 1 19 19 THR CG2 C 13 21.504 0.400 . 1 . . . . A 649 THR CG2 . 34752 1 229 . 1 . 1 19 19 THR N N 15 115.889 0.400 . 1 . . . . A 649 THR N . 34752 1 230 . 1 . 1 20 20 LEU H H 1 8.225 0.020 . 1 . . . . A 650 LEU H . 34752 1 231 . 1 . 1 20 20 LEU HA H 1 3.986 0.020 . 1 . . . . A 650 LEU HA . 34752 1 232 . 1 . 1 20 20 LEU HB2 H 1 1.716 0.020 . 2 . . . . A 650 LEU HB2 . 34752 1 233 . 1 . 1 20 20 LEU HB3 H 1 1.641 0.020 . 2 . . . . A 650 LEU HB3 . 34752 1 234 . 1 . 1 20 20 LEU HG H 1 1.710 0.020 . 1 . . . . A 650 LEU HG . 34752 1 235 . 1 . 1 20 20 LEU HD11 H 1 0.836 0.020 . 2 . . . . A 650 LEU HD11 . 34752 1 236 . 1 . 1 20 20 LEU HD12 H 1 0.836 0.020 . 2 . . . . A 650 LEU HD12 . 34752 1 237 . 1 . 1 20 20 LEU HD13 H 1 0.836 0.020 . 2 . . . . A 650 LEU HD13 . 34752 1 238 . 1 . 1 20 20 LEU HD21 H 1 0.795 0.020 . 2 . . . . A 650 LEU HD21 . 34752 1 239 . 1 . 1 20 20 LEU HD22 H 1 0.795 0.020 . 2 . . . . A 650 LEU HD22 . 34752 1 240 . 1 . 1 20 20 LEU HD23 H 1 0.795 0.020 . 2 . . . . A 650 LEU HD23 . 34752 1 241 . 1 . 1 20 20 LEU CA C 13 58.680 0.400 . 1 . . . . A 650 LEU CA . 34752 1 242 . 1 . 1 20 20 LEU CB C 13 42.030 0.400 . 1 . . . . A 650 LEU CB . 34752 1 243 . 1 . 1 20 20 LEU CG C 13 27.299 0.400 . 1 . . . . A 650 LEU CG . 34752 1 244 . 1 . 1 20 20 LEU CD1 C 13 24.379 0.400 . 2 . . . . A 650 LEU CD1 . 34752 1 245 . 1 . 1 20 20 LEU CD2 C 13 24.518 0.400 . 2 . . . . A 650 LEU CD2 . 34752 1 246 . 1 . 1 20 20 LEU N N 15 119.937 0.400 . 1 . . . . A 650 LEU N . 34752 1 247 . 1 . 1 21 21 THR H H 1 7.927 0.020 . 1 . . . . A 651 THR H . 34752 1 248 . 1 . 1 21 21 THR HA H 1 3.678 0.020 . 1 . . . . A 651 THR HA . 34752 1 249 . 1 . 1 21 21 THR HB H 1 4.206 0.020 . 1 . . . . A 651 THR HB . 34752 1 250 . 1 . 1 21 21 THR HG21 H 1 1.099 0.020 . 1 . . . . A 651 THR HG21 . 34752 1 251 . 1 . 1 21 21 THR HG22 H 1 1.099 0.020 . 1 . . . . A 651 THR HG22 . 34752 1 252 . 1 . 1 21 21 THR HG23 H 1 1.099 0.020 . 1 . . . . A 651 THR HG23 . 34752 1 253 . 1 . 1 21 21 THR CA C 13 68.903 0.400 . 1 . . . . A 651 THR CA . 34752 1 254 . 1 . 1 21 21 THR CB C 13 67.874 0.400 . 1 . . . . A 651 THR CB . 34752 1 255 . 1 . 1 21 21 THR CG2 C 13 21.469 0.400 . 1 . . . . A 651 THR CG2 . 34752 1 256 . 1 . 1 21 21 THR N N 15 115.765 0.400 . 1 . . . . A 651 THR N . 34752 1 257 . 1 . 1 22 22 LEU H H 1 8.278 0.020 . 1 . . . . A 652 LEU H . 34752 1 258 . 1 . 1 22 22 LEU HA H 1 3.994 0.020 . 1 . . . . A 652 LEU HA . 34752 1 259 . 1 . 1 22 22 LEU HB2 H 1 1.883 0.020 . 2 . . . . A 652 LEU HB2 . 34752 1 260 . 1 . 1 22 22 LEU HB3 H 1 1.426 0.020 . 2 . . . . A 652 LEU HB3 . 34752 1 261 . 1 . 1 22 22 LEU HG H 1 1.821 0.020 . 1 . . . . A 652 LEU HG . 34752 1 262 . 1 . 1 22 22 LEU HD11 H 1 0.763 0.020 . 2 . . . . A 652 LEU HD11 . 34752 1 263 . 1 . 1 22 22 LEU HD12 H 1 0.763 0.020 . 2 . . . . A 652 LEU HD12 . 34752 1 264 . 1 . 1 22 22 LEU HD13 H 1 0.763 0.020 . 2 . . . . A 652 LEU HD13 . 34752 1 265 . 1 . 1 22 22 LEU HD21 H 1 0.760 0.020 . 2 . . . . A 652 LEU HD21 . 34752 1 266 . 1 . 1 22 22 LEU HD22 H 1 0.760 0.020 . 2 . . . . A 652 LEU HD22 . 34752 1 267 . 1 . 1 22 22 LEU HD23 H 1 0.760 0.020 . 2 . . . . A 652 LEU HD23 . 34752 1 268 . 1 . 1 22 22 LEU CA C 13 58.539 0.400 . 1 . . . . A 652 LEU CA . 34752 1 269 . 1 . 1 22 22 LEU CB C 13 41.760 0.400 . 1 . . . . A 652 LEU CB . 34752 1 270 . 1 . 1 22 22 LEU CG C 13 27.040 0.400 . 1 . . . . A 652 LEU CG . 34752 1 271 . 1 . 1 22 22 LEU CD1 C 13 25.347 0.400 . 2 . . . . A 652 LEU CD1 . 34752 1 272 . 1 . 1 22 22 LEU CD2 C 13 23.325 0.400 . 2 . . . . A 652 LEU CD2 . 34752 1 273 . 1 . 1 22 22 LEU N N 15 120.884 0.400 . 1 . . . . A 652 LEU N . 34752 1 274 . 1 . 1 23 23 PHE H H 1 8.560 0.020 . 1 . . . . A 653 PHE H . 34752 1 275 . 1 . 1 23 23 PHE HA H 1 4.197 0.020 . 1 . . . . A 653 PHE HA . 34752 1 276 . 1 . 1 23 23 PHE HB2 H 1 3.216 0.020 . 2 . . . . A 653 PHE HB2 . 34752 1 277 . 1 . 1 23 23 PHE HB3 H 1 3.216 0.020 . 2 . . . . A 653 PHE HB3 . 34752 1 278 . 1 . 1 23 23 PHE HD1 H 1 7.040 0.020 . 1 . . . . A 653 PHE HD1 . 34752 1 279 . 1 . 1 23 23 PHE HD2 H 1 7.040 0.020 . 1 . . . . A 653 PHE HD2 . 34752 1 280 . 1 . 1 23 23 PHE CA C 13 61.568 0.400 . 1 . . . . A 653 PHE CA . 34752 1 281 . 1 . 1 23 23 PHE CB C 13 39.069 0.400 . 1 . . . . A 653 PHE CB . 34752 1 282 . 1 . 1 23 23 PHE N N 15 121.028 0.400 . 1 . . . . A 653 PHE N . 34752 1 283 . 1 . 1 24 24 LEU H H 1 8.657 0.020 . 1 . . . . A 654 LEU H . 34752 1 284 . 1 . 1 24 24 LEU HA H 1 3.862 0.020 . 1 . . . . A 654 LEU HA . 34752 1 285 . 1 . 1 24 24 LEU HB2 H 1 1.459 0.020 . 2 . . . . A 654 LEU HB2 . 34752 1 286 . 1 . 1 24 24 LEU HB3 H 1 1.941 0.020 . 2 . . . . A 654 LEU HB3 . 34752 1 287 . 1 . 1 24 24 LEU HG H 1 1.915 0.020 . 1 . . . . A 654 LEU HG . 34752 1 288 . 1 . 1 24 24 LEU HD11 H 1 0.800 0.020 . 2 . . . . A 654 LEU HD11 . 34752 1 289 . 1 . 1 24 24 LEU HD12 H 1 0.800 0.020 . 2 . . . . A 654 LEU HD12 . 34752 1 290 . 1 . 1 24 24 LEU HD13 H 1 0.800 0.020 . 2 . . . . A 654 LEU HD13 . 34752 1 291 . 1 . 1 24 24 LEU HD21 H 1 0.803 0.020 . 2 . . . . A 654 LEU HD21 . 34752 1 292 . 1 . 1 24 24 LEU HD22 H 1 0.803 0.020 . 2 . . . . A 654 LEU HD22 . 34752 1 293 . 1 . 1 24 24 LEU HD23 H 1 0.803 0.020 . 2 . . . . A 654 LEU HD23 . 34752 1 294 . 1 . 1 24 24 LEU CA C 13 58.425 0.400 . 1 . . . . A 654 LEU CA . 34752 1 295 . 1 . 1 24 24 LEU CB C 13 41.764 0.400 . 1 . . . . A 654 LEU CB . 34752 1 296 . 1 . 1 24 24 LEU CG C 13 27.167 0.400 . 1 . . . . A 654 LEU CG . 34752 1 297 . 1 . 1 24 24 LEU CD1 C 13 25.228 0.400 . 2 . . . . A 654 LEU CD1 . 34752 1 298 . 1 . 1 24 24 LEU CD2 C 13 23.504 0.400 . 2 . . . . A 654 LEU CD2 . 34752 1 299 . 1 . 1 24 24 LEU N N 15 119.689 0.400 . 1 . . . . A 654 LEU N . 34752 1 300 . 1 . 1 25 25 MET H H 1 8.521 0.020 . 1 . . . . A 655 MET H . 34752 1 301 . 1 . 1 25 25 MET HA H 1 3.970 0.020 . 1 . . . . A 655 MET HA . 34752 1 302 . 1 . 1 25 25 MET HB2 H 1 2.143 0.020 . 2 . . . . A 655 MET HB2 . 34752 1 303 . 1 . 1 25 25 MET HB3 H 1 1.952 0.020 . 2 . . . . A 655 MET HB3 . 34752 1 304 . 1 . 1 25 25 MET HG2 H 1 2.577 0.020 . 2 . . . . A 655 MET HG2 . 34752 1 305 . 1 . 1 25 25 MET HG3 H 1 2.376 0.020 . 2 . . . . A 655 MET HG3 . 34752 1 306 . 1 . 1 25 25 MET CA C 13 59.023 0.400 . 1 . . . . A 655 MET CA . 34752 1 307 . 1 . 1 25 25 MET N N 15 116.205 0.400 . 1 . . . . A 655 MET N . 34752 1 308 . 1 . 1 26 26 THR H H 1 7.987 0.020 . 1 . . . . A 656 THR H . 34752 1 309 . 1 . 1 26 26 THR HA H 1 3.836 0.020 . 1 . . . . A 656 THR HA . 34752 1 310 . 1 . 1 26 26 THR HB H 1 4.267 0.020 . 1 . . . . A 656 THR HB . 34752 1 311 . 1 . 1 26 26 THR HG21 H 1 1.102 0.020 . 1 . . . . A 656 THR HG21 . 34752 1 312 . 1 . 1 26 26 THR HG22 H 1 1.102 0.020 . 1 . . . . A 656 THR HG22 . 34752 1 313 . 1 . 1 26 26 THR HG23 H 1 1.102 0.020 . 1 . . . . A 656 THR HG23 . 34752 1 314 . 1 . 1 26 26 THR CA C 13 67.539 0.400 . 1 . . . . A 656 THR CA . 34752 1 315 . 1 . 1 26 26 THR CB C 13 68.261 0.400 . 1 . . . . A 656 THR CB . 34752 1 316 . 1 . 1 26 26 THR CG2 C 13 21.708 0.400 . 1 . . . . A 656 THR CG2 . 34752 1 317 . 1 . 1 26 26 THR N N 15 115.923 0.400 . 1 . . . . A 656 THR N . 34752 1 318 . 1 . 1 27 27 ILE H H 1 7.908 0.020 . 1 . . . . A 657 ILE H . 34752 1 319 . 1 . 1 27 27 ILE HA H 1 3.790 0.020 . 1 . . . . A 657 ILE HA . 34752 1 320 . 1 . 1 27 27 ILE HB H 1 1.812 0.020 . 1 . . . . A 657 ILE HB . 34752 1 321 . 1 . 1 27 27 ILE HG12 H 1 1.381 0.020 . 2 . . . . A 657 ILE HG12 . 34752 1 322 . 1 . 1 27 27 ILE HG13 H 1 0.996 0.020 . 2 . . . . A 657 ILE HG13 . 34752 1 323 . 1 . 1 27 27 ILE HG21 H 1 0.745 0.020 . 1 . . . . A 657 ILE HG21 . 34752 1 324 . 1 . 1 27 27 ILE HG22 H 1 0.745 0.020 . 1 . . . . A 657 ILE HG22 . 34752 1 325 . 1 . 1 27 27 ILE HG23 H 1 0.745 0.020 . 1 . . . . A 657 ILE HG23 . 34752 1 326 . 1 . 1 27 27 ILE HD11 H 1 0.579 0.020 . 1 . . . . A 657 ILE HD11 . 34752 1 327 . 1 . 1 27 27 ILE HD12 H 1 0.579 0.020 . 1 . . . . A 657 ILE HD12 . 34752 1 328 . 1 . 1 27 27 ILE HD13 H 1 0.579 0.020 . 1 . . . . A 657 ILE HD13 . 34752 1 329 . 1 . 1 27 27 ILE CA C 13 64.379 0.400 . 1 . . . . A 657 ILE CA . 34752 1 330 . 1 . 1 27 27 ILE CB C 13 38.072 0.400 . 1 . . . . A 657 ILE CB . 34752 1 331 . 1 . 1 27 27 ILE CG1 C 13 28.406 0.400 . 1 . . . . A 657 ILE CG1 . 34752 1 332 . 1 . 1 27 27 ILE CG2 C 13 18.054 0.400 . 1 . . . . A 657 ILE CG2 . 34752 1 333 . 1 . 1 27 27 ILE CD1 C 13 13.267 0.400 . 1 . . . . A 657 ILE CD1 . 34752 1 334 . 1 . 1 27 27 ILE N N 15 119.397 0.400 . 1 . . . . A 657 ILE N . 34752 1 335 . 1 . 1 28 28 LEU HA H 1 4.148 0.020 . 1 . . . . A 658 LEU HA . 34752 1 336 . 1 . 1 28 28 LEU HB2 H 1 1.811 0.020 . 2 . . . . A 658 LEU HB2 . 34752 1 337 . 1 . 1 28 28 LEU HB3 H 1 1.508 0.020 . 2 . . . . A 658 LEU HB3 . 34752 1 338 . 1 . 1 28 28 LEU HG H 1 1.792 0.020 . 1 . . . . A 658 LEU HG . 34752 1 339 . 1 . 1 28 28 LEU HD11 H 1 0.818 0.020 . 2 . . . . A 658 LEU HD11 . 34752 1 340 . 1 . 1 28 28 LEU HD12 H 1 0.818 0.020 . 2 . . . . A 658 LEU HD12 . 34752 1 341 . 1 . 1 28 28 LEU HD13 H 1 0.818 0.020 . 2 . . . . A 658 LEU HD13 . 34752 1 342 . 1 . 1 28 28 LEU HD21 H 1 0.831 0.020 . 2 . . . . A 658 LEU HD21 . 34752 1 343 . 1 . 1 28 28 LEU HD22 H 1 0.831 0.020 . 2 . . . . A 658 LEU HD22 . 34752 1 344 . 1 . 1 28 28 LEU HD23 H 1 0.831 0.020 . 2 . . . . A 658 LEU HD23 . 34752 1 345 . 1 . 1 28 28 LEU CA C 13 57.160 0.400 . 1 . . . . A 658 LEU CA . 34752 1 346 . 1 . 1 28 28 LEU CB C 13 42.731 0.400 . 1 . . . . A 658 LEU CB . 34752 1 347 . 1 . 1 28 28 LEU CG C 13 27.258 0.400 . 1 . . . . A 658 LEU CG . 34752 1 348 . 1 . 1 28 28 LEU CD1 C 13 25.727 0.400 . 2 . . . . A 658 LEU CD1 . 34752 1 349 . 1 . 1 28 28 LEU CD2 C 13 23.803 0.400 . 2 . . . . A 658 LEU CD2 . 34752 1 350 . 1 . 1 29 29 THR H H 1 7.742 0.020 . 1 . . . . A 659 THR H . 34752 1 351 . 1 . 1 29 29 THR HA H 1 4.168 0.020 . 1 . . . . A 659 THR HA . 34752 1 352 . 1 . 1 29 29 THR HB H 1 4.345 0.020 . 1 . . . . A 659 THR HB . 34752 1 353 . 1 . 1 29 29 THR HG21 H 1 1.286 0.020 . 1 . . . . A 659 THR HG21 . 34752 1 354 . 1 . 1 29 29 THR HG22 H 1 1.286 0.020 . 1 . . . . A 659 THR HG22 . 34752 1 355 . 1 . 1 29 29 THR HG23 H 1 1.286 0.020 . 1 . . . . A 659 THR HG23 . 34752 1 356 . 1 . 1 29 29 THR CA C 13 65.369 0.400 . 1 . . . . A 659 THR CA . 34752 1 357 . 1 . 1 29 29 THR CB C 13 69.751 0.400 . 1 . . . . A 659 THR CB . 34752 1 358 . 1 . 1 29 29 THR CG2 C 13 22.309 0.400 . 1 . . . . A 659 THR CG2 . 34752 1 359 . 1 . 1 29 29 THR N N 15 112.232 0.400 . 1 . . . . A 659 THR N . 34752 1 360 . 1 . 1 30 30 VAL H H 1 8.219 0.020 . 1 . . . . A 660 VAL H . 34752 1 361 . 1 . 1 30 30 VAL HA H 1 4.051 0.020 . 1 . . . . A 660 VAL HA . 34752 1 362 . 1 . 1 30 30 VAL HB H 1 2.267 0.020 . 1 . . . . A 660 VAL HB . 34752 1 363 . 1 . 1 30 30 VAL HG11 H 1 0.956 0.020 . 2 . . . . A 660 VAL HG11 . 34752 1 364 . 1 . 1 30 30 VAL HG12 H 1 0.956 0.020 . 2 . . . . A 660 VAL HG12 . 34752 1 365 . 1 . 1 30 30 VAL HG13 H 1 0.956 0.020 . 2 . . . . A 660 VAL HG13 . 34752 1 366 . 1 . 1 30 30 VAL HG21 H 1 1.071 0.020 . 2 . . . . A 660 VAL HG21 . 34752 1 367 . 1 . 1 30 30 VAL HG22 H 1 1.071 0.020 . 2 . . . . A 660 VAL HG22 . 34752 1 368 . 1 . 1 30 30 VAL HG23 H 1 1.071 0.020 . 2 . . . . A 660 VAL HG23 . 34752 1 369 . 1 . 1 30 30 VAL CA C 13 64.821 0.400 . 1 . . . . A 660 VAL CA . 34752 1 370 . 1 . 1 30 30 VAL CB C 13 31.909 0.400 . 1 . . . . A 660 VAL CB . 34752 1 371 . 1 . 1 30 30 VAL CG1 C 13 21.881 0.400 . 2 . . . . A 660 VAL CG1 . 34752 1 372 . 1 . 1 30 30 VAL CG2 C 13 22.052 0.400 . 2 . . . . A 660 VAL CG2 . 34752 1 373 . 1 . 1 31 31 THR H H 1 7.941 0.020 . 1 . . . . A 661 THR H . 34752 1 374 . 1 . 1 31 31 THR HA H 1 4.152 0.020 . 1 . . . . A 661 THR HA . 34752 1 375 . 1 . 1 31 31 THR HB H 1 4.211 0.020 . 1 . . . . A 661 THR HB . 34752 1 376 . 1 . 1 31 31 THR HG21 H 1 1.257 0.020 . 1 . . . . A 661 THR HG21 . 34752 1 377 . 1 . 1 31 31 THR HG22 H 1 1.257 0.020 . 1 . . . . A 661 THR HG22 . 34752 1 378 . 1 . 1 31 31 THR HG23 H 1 1.257 0.020 . 1 . . . . A 661 THR HG23 . 34752 1 379 . 1 . 1 31 31 THR CA C 13 64.630 0.400 . 1 . . . . A 661 THR CA . 34752 1 380 . 1 . 1 31 31 THR CB C 13 69.899 0.400 . 1 . . . . A 661 THR CB . 34752 1 381 . 1 . 1 31 31 THR CG2 C 13 22.286 0.400 . 1 . . . . A 661 THR CG2 . 34752 1 382 . 1 . 1 31 31 THR N N 15 113.196 0.400 . 1 . . . . A 661 THR N . 34752 1 383 . 1 . 1 32 32 LYS H H 1 8.032 0.020 . 1 . . . . A 662 LYS H . 34752 1 384 . 1 . 1 32 32 LYS HA H 1 4.232 0.020 . 1 . . . . A 662 LYS HA . 34752 1 385 . 1 . 1 32 32 LYS HB2 H 1 1.798 0.020 . 2 . . . . A 662 LYS HB2 . 34752 1 386 . 1 . 1 32 32 LYS HB3 H 1 1.645 0.020 . 2 . . . . A 662 LYS HB3 . 34752 1 387 . 1 . 1 32 32 LYS HG2 H 1 1.256 0.020 . 2 . . . . A 662 LYS HG2 . 34752 1 388 . 1 . 1 32 32 LYS HG3 H 1 1.256 0.020 . 2 . . . . A 662 LYS HG3 . 34752 1 389 . 1 . 1 32 32 LYS HD2 H 1 1.618 0.020 . 2 . . . . A 662 LYS HD2 . 34752 1 390 . 1 . 1 32 32 LYS HD3 H 1 1.618 0.020 . 2 . . . . A 662 LYS HD3 . 34752 1 391 . 1 . 1 32 32 LYS HE2 H 1 2.881 0.020 . 2 . . . . A 662 LYS HE2 . 34752 1 392 . 1 . 1 32 32 LYS HE3 H 1 2.881 0.020 . 2 . . . . A 662 LYS HE3 . 34752 1 393 . 1 . 1 32 32 LYS CA C 13 57.877 0.400 . 1 . . . . A 662 LYS CA . 34752 1 394 . 1 . 1 32 32 LYS CB C 13 32.657 0.400 . 1 . . . . A 662 LYS CB . 34752 1 395 . 1 . 1 32 32 LYS CG C 13 25.048 0.400 . 1 . . . . A 662 LYS CG . 34752 1 396 . 1 . 1 32 32 LYS CD C 13 29.163 0.400 . 1 . . . . A 662 LYS CD . 34752 1 397 . 1 . 1 32 32 LYS CE C 13 42.272 0.400 . 1 . . . . A 662 LYS CE . 34752 1 398 . 1 . 1 32 32 LYS N N 15 119.940 0.400 . 1 . . . . A 662 LYS N . 34752 1 399 . 1 . 1 33 33 PHE H H 1 8.150 0.020 . 1 . . . . A 663 PHE H . 34752 1 400 . 1 . 1 33 33 PHE HA H 1 4.669 0.020 . 1 . . . . A 663 PHE HA . 34752 1 401 . 1 . 1 33 33 PHE HB2 H 1 3.297 0.020 . 2 . . . . A 663 PHE HB2 . 34752 1 402 . 1 . 1 33 33 PHE HB3 H 1 3.092 0.020 . 2 . . . . A 663 PHE HB3 . 34752 1 403 . 1 . 1 33 33 PHE HD1 H 1 7.150 0.020 . 1 . . . . A 663 PHE HD1 . 34752 1 404 . 1 . 1 33 33 PHE HD2 H 1 7.150 0.020 . 1 . . . . A 663 PHE HD2 . 34752 1 405 . 1 . 1 33 33 PHE CA C 13 58.892 0.400 . 1 . . . . A 663 PHE CA . 34752 1 406 . 1 . 1 33 33 PHE CB C 13 39.388 0.400 . 1 . . . . A 663 PHE CB . 34752 1 407 . 1 . 1 33 33 PHE N N 15 119.059 0.400 . 1 . . . . A 663 PHE N . 34752 1 408 . 1 . 1 34 34 ARG H H 1 8.301 0.020 . 1 . . . . A 664 ARG H . 34752 1 409 . 1 . 1 34 34 ARG HA H 1 4.058 0.020 . 1 . . . . A 664 ARG HA . 34752 1 410 . 1 . 1 34 34 ARG HB2 H 1 1.926 0.020 . 2 . . . . A 664 ARG HB2 . 34752 1 411 . 1 . 1 34 34 ARG HB3 H 1 1.926 0.020 . 2 . . . . A 664 ARG HB3 . 34752 1 412 . 1 . 1 34 34 ARG HG2 H 1 1.683 0.020 . 2 . . . . A 664 ARG HG2 . 34752 1 413 . 1 . 1 34 34 ARG HG3 H 1 1.612 0.020 . 2 . . . . A 664 ARG HG3 . 34752 1 414 . 1 . 1 34 34 ARG HD2 H 1 3.227 0.020 . 2 . . . . A 664 ARG HD2 . 34752 1 415 . 1 . 1 34 34 ARG HD3 H 1 3.227 0.020 . 2 . . . . A 664 ARG HD3 . 34752 1 416 . 1 . 1 34 34 ARG CA C 13 59.377 0.400 . 1 . . . . A 664 ARG CA . 34752 1 417 . 1 . 1 34 34 ARG CB C 13 30.315 0.400 . 1 . . . . A 664 ARG CB . 34752 1 418 . 1 . 1 34 34 ARG CG C 13 27.890 0.400 . 1 . . . . A 664 ARG CG . 34752 1 419 . 1 . 1 34 34 ARG CD C 13 43.628 0.400 . 1 . . . . A 664 ARG CD . 34752 1 420 . 1 . 1 34 34 ARG N N 15 121.037 0.400 . 1 . . . . A 664 ARG N . 34752 1 421 . 1 . 1 35 35 GLY H H 1 8.384 0.020 . 1 . . . . A 665 GLY H . 34752 1 422 . 1 . 1 35 35 GLY HA2 H 1 3.974 0.020 . 2 . . . . A 665 GLY HA2 . 34752 1 423 . 1 . 1 35 35 GLY HA3 H 1 3.974 0.020 . 2 . . . . A 665 GLY HA3 . 34752 1 424 . 1 . 1 35 35 GLY CA C 13 46.968 0.400 . 1 . . . . A 665 GLY CA . 34752 1 425 . 1 . 1 35 35 GLY N N 15 107.129 0.400 . 1 . . . . A 665 GLY N . 34752 1 426 . 1 . 1 36 36 PHE H H 1 8.245 0.020 . 1 . . . . A 666 PHE H . 34752 1 427 . 1 . 1 36 36 PHE HA H 1 4.441 0.020 . 1 . . . . A 666 PHE HA . 34752 1 428 . 1 . 1 36 36 PHE HB2 H 1 3.220 0.020 . 2 . . . . A 666 PHE HB2 . 34752 1 429 . 1 . 1 36 36 PHE CA C 13 60.378 0.400 . 1 . . . . A 666 PHE CA . 34752 1 430 . 1 . 1 36 36 PHE CB C 13 39.513 0.400 . 1 . . . . A 666 PHE CB . 34752 1 431 . 1 . 1 36 36 PHE N N 15 121.536 0.400 . 1 . . . . A 666 PHE N . 34752 1 432 . 1 . 1 37 37 CYS H H 1 8.343 0.020 . 1 . . . . A 667 CYS H . 34752 1 433 . 1 . 1 37 37 CYS HA H 1 3.891 0.020 . 1 . . . . A 667 CYS HA . 34752 1 434 . 1 . 1 37 37 CYS HB2 H 1 2.681 0.020 . 2 . . . . A 667 CYS HB2 . 34752 1 435 . 1 . 1 37 37 CYS HB3 H 1 3.048 0.020 . 2 . . . . A 667 CYS HB3 . 34752 1 436 . 1 . 1 37 37 CYS CA C 13 63.552 0.400 . 1 . . . . A 667 CYS CA . 34752 1 437 . 1 . 1 37 37 CYS CB C 13 26.967 0.400 . 1 . . . . A 667 CYS CB . 34752 1 438 . 1 . 1 37 37 CYS N N 15 118.515 0.400 . 1 . . . . A 667 CYS N . 34752 1 439 . 1 . 1 38 38 PHE H H 1 8.070 0.020 . 1 . . . . A 668 PHE H . 34752 1 440 . 1 . 1 38 38 PHE HA H 1 4.337 0.020 . 1 . . . . A 668 PHE HA . 34752 1 441 . 1 . 1 38 38 PHE HB2 H 1 3.263 0.020 . 2 . . . . A 668 PHE HB2 . 34752 1 442 . 1 . 1 38 38 PHE HD1 H 1 7.358 0.020 . 1 . . . . A 668 PHE HD1 . 34752 1 443 . 1 . 1 38 38 PHE HD2 H 1 7.358 0.020 . 1 . . . . A 668 PHE HD2 . 34752 1 444 . 1 . 1 38 38 PHE CA C 13 61.243 0.400 . 1 . . . . A 668 PHE CA . 34752 1 445 . 1 . 1 38 38 PHE CB C 13 38.992 0.400 . 1 . . . . A 668 PHE CB . 34752 1 446 . 1 . 1 38 38 PHE N N 15 119.477 0.400 . 1 . . . . A 668 PHE N . 34752 1 447 . 1 . 1 39 39 ILE H H 1 7.793 0.020 . 1 . . . . A 669 ILE H . 34752 1 448 . 1 . 1 39 39 ILE HA H 1 3.804 0.020 . 1 . . . . A 669 ILE HA . 34752 1 449 . 1 . 1 39 39 ILE HB H 1 1.986 0.020 . 1 . . . . A 669 ILE HB . 34752 1 450 . 1 . 1 39 39 ILE HG12 H 1 1.685 0.020 . 2 . . . . A 669 ILE HG12 . 34752 1 451 . 1 . 1 39 39 ILE HG13 H 1 1.328 0.020 . 2 . . . . A 669 ILE HG13 . 34752 1 452 . 1 . 1 39 39 ILE HG21 H 1 0.923 0.020 . 1 . . . . A 669 ILE HG21 . 34752 1 453 . 1 . 1 39 39 ILE HG22 H 1 0.923 0.020 . 1 . . . . A 669 ILE HG22 . 34752 1 454 . 1 . 1 39 39 ILE HG23 H 1 0.923 0.020 . 1 . . . . A 669 ILE HG23 . 34752 1 455 . 1 . 1 39 39 ILE HD11 H 1 0.933 0.020 . 1 . . . . A 669 ILE HD11 . 34752 1 456 . 1 . 1 39 39 ILE HD12 H 1 0.933 0.020 . 1 . . . . A 669 ILE HD12 . 34752 1 457 . 1 . 1 39 39 ILE HD13 H 1 0.933 0.020 . 1 . . . . A 669 ILE HD13 . 34752 1 458 . 1 . 1 39 39 ILE CA C 13 64.105 0.400 . 1 . . . . A 669 ILE CA . 34752 1 459 . 1 . 1 39 39 ILE CB C 13 38.015 0.400 . 1 . . . . A 669 ILE CB . 34752 1 460 . 1 . 1 39 39 ILE CG1 C 13 29.134 0.400 . 1 . . . . A 669 ILE CG1 . 34752 1 461 . 1 . 1 39 39 ILE CG2 C 13 17.865 0.400 . 1 . . . . A 669 ILE CG2 . 34752 1 462 . 1 . 1 39 39 ILE CD1 C 13 13.455 0.400 . 1 . . . . A 669 ILE CD1 . 34752 1 463 . 1 . 1 39 39 ILE N N 15 118.932 0.400 . 1 . . . . A 669 ILE N . 34752 1 464 . 1 . 1 40 40 CYS H H 1 8.073 0.020 . 1 . . . . A 670 CYS H . 34752 1 465 . 1 . 1 40 40 CYS HA H 1 3.973 0.020 . 1 . . . . A 670 CYS HA . 34752 1 466 . 1 . 1 40 40 CYS HB2 H 1 2.959 0.020 . 2 . . . . A 670 CYS HB2 . 34752 1 467 . 1 . 1 40 40 CYS HB3 H 1 2.524 0.020 . 2 . . . . A 670 CYS HB3 . 34752 1 468 . 1 . 1 40 40 CYS CA C 13 63.828 0.400 . 1 . . . . A 670 CYS CA . 34752 1 469 . 1 . 1 40 40 CYS CB C 13 27.199 0.400 . 1 . . . . A 670 CYS CB . 34752 1 470 . 1 . 1 40 40 CYS N N 15 121.107 0.400 . 1 . . . . A 670 CYS N . 34752 1 471 . 1 . 1 41 41 TYR H H 1 8.220 0.020 . 1 . . . . A 671 TYR H . 34752 1 472 . 1 . 1 41 41 TYR HA H 1 4.081 0.020 . 1 . . . . A 671 TYR HA . 34752 1 473 . 1 . 1 41 41 TYR HB2 H 1 3.050 0.020 . 2 . . . . A 671 TYR HB2 . 34752 1 474 . 1 . 1 41 41 TYR HB3 H 1 3.133 0.020 . 2 . . . . A 671 TYR HB3 . 34752 1 475 . 1 . 1 41 41 TYR HD1 H 1 6.863 0.020 . 1 . . . . A 671 TYR HD1 . 34752 1 476 . 1 . 1 41 41 TYR HD2 H 1 6.863 0.020 . 1 . . . . A 671 TYR HD2 . 34752 1 477 . 1 . 1 41 41 TYR CA C 13 61.478 0.400 . 1 . . . . A 671 TYR CA . 34752 1 478 . 1 . 1 41 41 TYR CB C 13 38.721 0.400 . 1 . . . . A 671 TYR CB . 34752 1 479 . 1 . 1 41 41 TYR CD1 C 13 132.793 0.400 . 3 . . . . A 671 TYR CD1 . 34752 1 480 . 1 . 1 41 41 TYR N N 15 120.539 0.400 . 1 . . . . A 671 TYR N . 34752 1 481 . 1 . 1 42 42 LYS H H 1 8.189 0.020 . 1 . . . . A 672 LYS H . 34752 1 482 . 1 . 1 42 42 LYS HA H 1 3.833 0.020 . 1 . . . . A 672 LYS HA . 34752 1 483 . 1 . 1 42 42 LYS HB2 H 1 1.687 0.020 . 2 . . . . A 672 LYS HB2 . 34752 1 484 . 1 . 1 42 42 LYS HB3 H 1 1.687 0.020 . 2 . . . . A 672 LYS HB3 . 34752 1 485 . 1 . 1 42 42 LYS HG2 H 1 1.248 0.020 . 2 . . . . A 672 LYS HG2 . 34752 1 486 . 1 . 1 42 42 LYS HG3 H 1 1.248 0.020 . 2 . . . . A 672 LYS HG3 . 34752 1 487 . 1 . 1 42 42 LYS HD2 H 1 1.535 0.020 . 2 . . . . A 672 LYS HD2 . 34752 1 488 . 1 . 1 42 42 LYS HD3 H 1 1.535 0.020 . 2 . . . . A 672 LYS HD3 . 34752 1 489 . 1 . 1 42 42 LYS HE2 H 1 2.808 0.020 . 2 . . . . A 672 LYS HE2 . 34752 1 490 . 1 . 1 42 42 LYS HE3 H 1 2.808 0.020 . 2 . . . . A 672 LYS HE3 . 34752 1 491 . 1 . 1 42 42 LYS CA C 13 58.468 0.400 . 1 . . . . A 672 LYS CA . 34752 1 492 . 1 . 1 42 42 LYS CB C 13 31.718 0.400 . 1 . . . . A 672 LYS CB . 34752 1 493 . 1 . 1 42 42 LYS CG C 13 24.613 0.400 . 1 . . . . A 672 LYS CG . 34752 1 494 . 1 . 1 42 42 LYS CD C 13 28.406 0.400 . 1 . . . . A 672 LYS CD . 34752 1 495 . 1 . 1 42 42 LYS CE C 13 42.094 0.400 . 1 . . . . A 672 LYS CE . 34752 1 496 . 1 . 1 42 42 LYS N N 15 117.798 0.400 . 1 . . . . A 672 LYS N . 34752 1 497 . 1 . 1 43 43 THR H H 1 7.934 0.020 . 1 . . . . A 673 THR H . 34752 1 498 . 1 . 1 43 43 THR HA H 1 3.850 0.020 . 1 . . . . A 673 THR HA . 34752 1 499 . 1 . 1 43 43 THR HB H 1 4.178 0.020 . 1 . . . . A 673 THR HB . 34752 1 500 . 1 . 1 43 43 THR HG21 H 1 1.166 0.020 . 1 . . . . A 673 THR HG21 . 34752 1 501 . 1 . 1 43 43 THR HG22 H 1 1.166 0.020 . 1 . . . . A 673 THR HG22 . 34752 1 502 . 1 . 1 43 43 THR HG23 H 1 1.166 0.020 . 1 . . . . A 673 THR HG23 . 34752 1 503 . 1 . 1 43 43 THR CA C 13 67.056 0.400 . 1 . . . . A 673 THR CA . 34752 1 504 . 1 . 1 43 43 THR CB C 13 68.582 0.400 . 1 . . . . A 673 THR CB . 34752 1 505 . 1 . 1 43 43 THR CG2 C 13 21.818 0.400 . 1 . . . . A 673 THR CG2 . 34752 1 506 . 1 . 1 43 43 THR N N 15 116.244 0.400 . 1 . . . . A 673 THR N . 34752 1 507 . 1 . 1 44 44 ALA H H 1 8.148 0.020 . 1 . . . . A 674 ALA H . 34752 1 508 . 1 . 1 44 44 ALA HA H 1 3.879 0.020 . 1 . . . . A 674 ALA HA . 34752 1 509 . 1 . 1 44 44 ALA HB1 H 1 1.393 0.020 . 1 . . . . A 674 ALA HB1 . 34752 1 510 . 1 . 1 44 44 ALA HB2 H 1 1.393 0.020 . 1 . . . . A 674 ALA HB2 . 34752 1 511 . 1 . 1 44 44 ALA HB3 H 1 1.393 0.020 . 1 . . . . A 674 ALA HB3 . 34752 1 512 . 1 . 1 44 44 ALA CA C 13 55.447 0.400 . 1 . . . . A 674 ALA CA . 34752 1 513 . 1 . 1 44 44 ALA CB C 13 18.416 0.400 . 1 . . . . A 674 ALA CB . 34752 1 514 . 1 . 1 44 44 ALA N N 15 123.137 0.400 . 1 . . . . A 674 ALA N . 34752 1 515 . 1 . 1 45 45 GLN H H 1 8.055 0.020 . 1 . . . . A 675 GLN H . 34752 1 516 . 1 . 1 45 45 GLN HA H 1 3.818 0.020 . 1 . . . . A 675 GLN HA . 34752 1 517 . 1 . 1 45 45 GLN HB2 H 1 2.018 0.020 . 2 . . . . A 675 GLN HB2 . 34752 1 518 . 1 . 1 45 45 GLN HB3 H 1 1.948 0.020 . 2 . . . . A 675 GLN HB3 . 34752 1 519 . 1 . 1 45 45 GLN HG2 H 1 2.251 0.020 . 2 . . . . A 675 GLN HG2 . 34752 1 520 . 1 . 1 45 45 GLN HG3 H 1 2.105 0.020 . 2 . . . . A 675 GLN HG3 . 34752 1 521 . 1 . 1 45 45 GLN CA C 13 59.498 0.400 . 1 . . . . A 675 GLN CA . 34752 1 522 . 1 . 1 45 45 GLN CB C 13 29.295 0.400 . 1 . . . . A 675 GLN CB . 34752 1 523 . 1 . 1 45 45 GLN CG C 13 34.309 0.400 . 1 . . . . A 675 GLN CG . 34752 1 524 . 1 . 1 45 45 GLN N N 15 115.449 0.400 . 1 . . . . A 675 GLN N . 34752 1 525 . 1 . 1 46 46 ARG H H 1 7.453 0.020 . 1 . . . . A 676 ARG H . 34752 1 526 . 1 . 1 46 46 ARG HA H 1 4.185 0.020 . 1 . . . . A 676 ARG HA . 34752 1 527 . 1 . 1 46 46 ARG HB2 H 1 1.936 0.020 . 2 . . . . A 676 ARG HB2 . 34752 1 528 . 1 . 1 46 46 ARG HB3 H 1 1.936 0.020 . 2 . . . . A 676 ARG HB3 . 34752 1 529 . 1 . 1 46 46 ARG HG2 H 1 1.717 0.020 . 2 . . . . A 676 ARG HG2 . 34752 1 530 . 1 . 1 46 46 ARG HG3 H 1 1.717 0.020 . 2 . . . . A 676 ARG HG3 . 34752 1 531 . 1 . 1 46 46 ARG HD2 H 1 3.233 0.020 . 2 . . . . A 676 ARG HD2 . 34752 1 532 . 1 . 1 46 46 ARG HD3 H 1 3.176 0.020 . 2 . . . . A 676 ARG HD3 . 34752 1 533 . 1 . 1 46 46 ARG CA C 13 57.799 0.400 . 1 . . . . A 676 ARG CA . 34752 1 534 . 1 . 1 46 46 ARG CB C 13 30.567 0.400 . 1 . . . . A 676 ARG CB . 34752 1 535 . 1 . 1 46 46 ARG CG C 13 27.627 0.400 . 1 . . . . A 676 ARG CG . 34752 1 536 . 1 . 1 46 46 ARG CD C 13 43.637 0.400 . 1 . . . . A 676 ARG CD . 34752 1 537 . 1 . 1 46 46 ARG N N 15 116.238 0.400 . 1 . . . . A 676 ARG N . 34752 1 538 . 1 . 1 47 47 LEU H H 1 7.679 0.020 . 1 . . . . A 677 LEU H . 34752 1 539 . 1 . 1 47 47 LEU HA H 1 4.248 0.020 . 1 . . . . A 677 LEU HA . 34752 1 540 . 1 . 1 47 47 LEU HB2 H 1 1.770 0.020 . 2 . . . . A 677 LEU HB2 . 34752 1 541 . 1 . 1 47 47 LEU HB3 H 1 1.473 0.020 . 2 . . . . A 677 LEU HB3 . 34752 1 542 . 1 . 1 47 47 LEU HG H 1 1.789 0.020 . 1 . . . . A 677 LEU HG . 34752 1 543 . 1 . 1 47 47 LEU HD11 H 1 0.851 0.020 . 2 . . . . A 677 LEU HD11 . 34752 1 544 . 1 . 1 47 47 LEU HD12 H 1 0.851 0.020 . 2 . . . . A 677 LEU HD12 . 34752 1 545 . 1 . 1 47 47 LEU HD13 H 1 0.851 0.020 . 2 . . . . A 677 LEU HD13 . 34752 1 546 . 1 . 1 47 47 LEU HD21 H 1 0.850 0.020 . 2 . . . . A 677 LEU HD21 . 34752 1 547 . 1 . 1 47 47 LEU HD22 H 1 0.850 0.020 . 2 . . . . A 677 LEU HD22 . 34752 1 548 . 1 . 1 47 47 LEU HD23 H 1 0.850 0.020 . 2 . . . . A 677 LEU HD23 . 34752 1 549 . 1 . 1 47 47 LEU CA C 13 56.511 0.400 . 1 . . . . A 677 LEU CA . 34752 1 550 . 1 . 1 47 47 LEU CB C 13 43.492 0.400 . 1 . . . . A 677 LEU CB . 34752 1 551 . 1 . 1 47 47 LEU CG C 13 27.105 0.400 . 1 . . . . A 677 LEU CG . 34752 1 552 . 1 . 1 47 47 LEU CD1 C 13 25.940 0.400 . 2 . . . . A 677 LEU CD1 . 34752 1 553 . 1 . 1 47 47 LEU CD2 C 13 23.536 0.400 . 2 . . . . A 677 LEU CD2 . 34752 1 554 . 1 . 1 47 47 LEU N N 15 117.202 0.400 . 1 . . . . A 677 LEU N . 34752 1 555 . 1 . 1 48 48 VAL H H 1 7.585 0.020 . 1 . . . . A 678 VAL H . 34752 1 556 . 1 . 1 48 48 VAL HA H 1 3.976 0.020 . 1 . . . . A 678 VAL HA . 34752 1 557 . 1 . 1 48 48 VAL HB H 1 1.844 0.020 . 1 . . . . A 678 VAL HB . 34752 1 558 . 1 . 1 48 48 VAL HG11 H 1 0.765 0.020 . 2 . . . . A 678 VAL HG11 . 34752 1 559 . 1 . 1 48 48 VAL HG12 H 1 0.765 0.020 . 2 . . . . A 678 VAL HG12 . 34752 1 560 . 1 . 1 48 48 VAL HG13 H 1 0.765 0.020 . 2 . . . . A 678 VAL HG13 . 34752 1 561 . 1 . 1 48 48 VAL HG21 H 1 0.509 0.020 . 2 . . . . A 678 VAL HG21 . 34752 1 562 . 1 . 1 48 48 VAL HG22 H 1 0.509 0.020 . 2 . . . . A 678 VAL HG22 . 34752 1 563 . 1 . 1 48 48 VAL HG23 H 1 0.509 0.020 . 2 . . . . A 678 VAL HG23 . 34752 1 564 . 1 . 1 48 48 VAL CA C 13 63.431 0.400 . 1 . . . . A 678 VAL CA . 34752 1 565 . 1 . 1 48 48 VAL CB C 13 33.318 0.400 . 1 . . . . A 678 VAL CB . 34752 1 566 . 1 . 1 48 48 VAL CG1 C 13 21.478 0.400 . 2 . . . . A 678 VAL CG1 . 34752 1 567 . 1 . 1 48 48 VAL CG2 C 13 21.715 0.400 . 2 . . . . A 678 VAL CG2 . 34752 1 568 . 1 . 1 48 48 VAL N N 15 114.020 0.400 . 1 . . . . A 678 VAL N . 34752 1 569 . 1 . 1 49 49 PHE H H 1 7.770 0.020 . 1 . . . . A 679 PHE H . 34752 1 570 . 1 . 1 49 49 PHE HA H 1 4.689 0.020 . 1 . . . . A 679 PHE HA . 34752 1 571 . 1 . 1 49 49 PHE HB2 H 1 3.267 0.020 . 2 . . . . A 679 PHE HB2 . 34752 1 572 . 1 . 1 49 49 PHE HB3 H 1 2.980 0.020 . 2 . . . . A 679 PHE HB3 . 34752 1 573 . 1 . 1 49 49 PHE HD1 H 1 7.242 0.020 . 1 . . . . A 679 PHE HD1 . 34752 1 574 . 1 . 1 49 49 PHE HD2 H 1 7.242 0.020 . 1 . . . . A 679 PHE HD2 . 34752 1 575 . 1 . 1 49 49 PHE CA C 13 57.743 0.400 . 1 . . . . A 679 PHE CA . 34752 1 576 . 1 . 1 49 49 PHE CB C 13 39.388 0.400 . 1 . . . . A 679 PHE CB . 34752 1 577 . 1 . 1 49 49 PHE N N 15 119.558 0.400 . 1 . . . . A 679 PHE N . 34752 1 578 . 1 . 1 50 50 LYS H H 1 7.562 0.020 . 1 . . . . A 680 LYS H . 34752 1 579 . 1 . 1 50 50 LYS HA H 1 4.113 0.020 . 1 . . . . A 680 LYS HA . 34752 1 580 . 1 . 1 50 50 LYS HB2 H 1 1.744 0.020 . 2 . . . . A 680 LYS HB2 . 34752 1 581 . 1 . 1 50 50 LYS HB3 H 1 1.805 0.020 . 2 . . . . A 680 LYS HB3 . 34752 1 582 . 1 . 1 50 50 LYS HG2 H 1 1.349 0.020 . 2 . . . . A 680 LYS HG2 . 34752 1 583 . 1 . 1 50 50 LYS HG3 H 1 1.349 0.020 . 2 . . . . A 680 LYS HG3 . 34752 1 584 . 1 . 1 50 50 LYS HD2 H 1 1.657 0.020 . 2 . . . . A 680 LYS HD2 . 34752 1 585 . 1 . 1 50 50 LYS HD3 H 1 1.657 0.020 . 2 . . . . A 680 LYS HD3 . 34752 1 586 . 1 . 1 50 50 LYS HE2 H 1 2.978 0.020 . 2 . . . . A 680 LYS HE2 . 34752 1 587 . 1 . 1 50 50 LYS HE3 H 1 2.978 0.020 . 2 . . . . A 680 LYS HE3 . 34752 1 588 . 1 . 1 50 50 LYS CA C 13 58.096 0.400 . 1 . . . . A 680 LYS CA . 34752 1 589 . 1 . 1 50 50 LYS CB C 13 33.791 0.400 . 1 . . . . A 680 LYS CB . 34752 1 590 . 1 . 1 50 50 LYS CG C 13 24.944 0.400 . 1 . . . . A 680 LYS CG . 34752 1 591 . 1 . 1 50 50 LYS CD C 13 29.421 0.400 . 1 . . . . A 680 LYS CD . 34752 1 592 . 1 . 1 50 50 LYS CE C 13 42.458 0.400 . 1 . . . . A 680 LYS CE . 34752 1 593 . 1 . 1 50 50 LYS N N 15 125.642 0.400 . 1 . . . . A 680 LYS N . 34752 1 stop_ save_