data_34750 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34750 _Entry.Title ; Solution structure of TLR2 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. . . 34750 2 A. Shabalkina A. V. . . 34750 3 M. Goncharuk M. V. . . 34750 4 S. Goncharuk S. A. . . 34750 5 A. Arseniev A. S. . . 34750 6 K. Mineev K. S. . . 34750 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'MEMBRANE PROTEIN' . 34750 PROTEIN . 34750 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34750 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 222 34750 '15N chemical shifts' 50 34750 '1H chemical shifts' 359 34750 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 . 34750 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 8AR0 'BMRB Entry Tracking System' 34750 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34750 _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. . . 34750 1 2 A. Shabalkina A. V. . . 34750 1 3 L. Cong L. . . . 34750 1 4 P. Volynsky P. E. . . 34750 1 5 E. Kot E. F. . . 34750 1 6 A. Kayushin A. L. . . 34750 1 7 V. Lushpa V. A. . . 34750 1 8 M. Goncharuk M. V. . . 34750 1 9 A. Arseniev A. S. . . 34750 1 10 S. Goncharuk S. A. . . 34750 1 11 W. Xiaohui W. . . . 34750 1 12 K. Mineev K. S. . . 34750 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34750 _Assembly.ID 1 _Assembly.Name 'Toll-like receptor 2' _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 . . . . . . 34750 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34750 _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 ; MSVSECHRTALVSGMCCALF LLILLTGVLCHRFHGLWYMK MMWAWLQAKR ; _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 5852.218 _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 4' common 34750 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 1 580 MET . 34750 1 2 581 SER . 34750 1 3 582 VAL . 34750 1 4 583 SER . 34750 1 5 584 GLU . 34750 1 6 585 CYS . 34750 1 7 586 HIS . 34750 1 8 587 ARG . 34750 1 9 588 THR . 34750 1 10 589 ALA . 34750 1 11 590 LEU . 34750 1 12 591 VAL . 34750 1 13 592 SER . 34750 1 14 593 GLY . 34750 1 15 594 MET . 34750 1 16 595 CYS . 34750 1 17 596 CYS . 34750 1 18 597 ALA . 34750 1 19 598 LEU . 34750 1 20 599 PHE . 34750 1 21 600 LEU . 34750 1 22 601 LEU . 34750 1 23 602 ILE . 34750 1 24 603 LEU . 34750 1 25 604 LEU . 34750 1 26 605 THR . 34750 1 27 606 GLY . 34750 1 28 607 VAL . 34750 1 29 608 LEU . 34750 1 30 609 CYS . 34750 1 31 610 HIS . 34750 1 32 611 ARG . 34750 1 33 612 PHE . 34750 1 34 613 HIS . 34750 1 35 614 GLY . 34750 1 36 615 LEU . 34750 1 37 616 TRP . 34750 1 38 617 TYR . 34750 1 39 618 MET . 34750 1 40 619 LYS . 34750 1 41 620 MET . 34750 1 42 621 MET . 34750 1 43 622 TRP . 34750 1 44 623 ALA . 34750 1 45 624 TRP . 34750 1 46 625 LEU . 34750 1 47 626 GLN . 34750 1 48 627 ALA . 34750 1 49 628 LYS . 34750 1 50 629 ARG . 34750 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 34750 1 . SER 2 2 34750 1 . VAL 3 3 34750 1 . SER 4 4 34750 1 . GLU 5 5 34750 1 . CYS 6 6 34750 1 . HIS 7 7 34750 1 . ARG 8 8 34750 1 . THR 9 9 34750 1 . ALA 10 10 34750 1 . LEU 11 11 34750 1 . VAL 12 12 34750 1 . SER 13 13 34750 1 . GLY 14 14 34750 1 . MET 15 15 34750 1 . CYS 16 16 34750 1 . CYS 17 17 34750 1 . ALA 18 18 34750 1 . LEU 19 19 34750 1 . PHE 20 20 34750 1 . LEU 21 21 34750 1 . LEU 22 22 34750 1 . ILE 23 23 34750 1 . LEU 24 24 34750 1 . LEU 25 25 34750 1 . THR 26 26 34750 1 . GLY 27 27 34750 1 . VAL 28 28 34750 1 . LEU 29 29 34750 1 . CYS 30 30 34750 1 . HIS 31 31 34750 1 . ARG 32 32 34750 1 . PHE 33 33 34750 1 . HIS 34 34 34750 1 . GLY 35 35 34750 1 . LEU 36 36 34750 1 . TRP 37 37 34750 1 . TYR 38 38 34750 1 . MET 39 39 34750 1 . LYS 40 40 34750 1 . MET 41 41 34750 1 . MET 42 42 34750 1 . TRP 43 43 34750 1 . ALA 44 44 34750 1 . TRP 45 45 34750 1 . LEU 46 46 34750 1 . GLN 47 47 34750 1 . ALA 48 48 34750 1 . LYS 49 49 34750 1 . ARG 50 50 34750 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 34750 _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 . . . . . . . . . . . 'TLR2, TIL4' . 34750 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 34750 _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 . . . . . . . . . . 34750 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34750 _Sample.ID 1 _Sample.Name . _Sample.Type bicelle _Sample.Sub_type . _Sample.Details ; 200 uM [U-13C; U-15N] protein, 23.27 mM DMPC, 5.87 mM DMPG, 78.16 mM DHPC, 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 . . 200 . . uM . . . . 34750 1 2 DMPC 'natural abundance' . . . . . . 23.27 . . mM . . . . 34750 1 3 DMPG 'natural abundance' . . . . . . 5.87 . . mM . . . . 34750 1 4 DHPC 'natural abundance' . . . . . . 78.16 . . mM . . . . 34750 1 5 'potassium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 34750 1 6 TCEP 'natural abundance' . . . . . . 4 . . mM . . . . 34750 1 7 'sodium azide' 'natural abundance' . . . . . . 0.05 . . '% w/v' . . . . 34750 1 8 TSP 'natural abundance' . . . . . . 1 . . mM . . . . 34750 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 34750 _Sample.ID 2 _Sample.Name . _Sample.Type bicelle _Sample.Sub_type . _Sample.Details ; 188 uM [U-15N] protein, 24.23 mM DMPC, 5.50 mM DMPG, 80.18 mM DHPC, 50 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 . . 188 . . uM . . . . 34750 2 2 DMPC 'natural abundance' . . . . . . 24.23 . . mM . . . . 34750 2 3 DMPG 'natural abundance' . . . . . . 5.50 . . mM . . . . 34750 2 4 DHPC 'natural abundance' . . . . . . 80.18 . . mM . . . . 34750 2 5 'potassium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 34750 2 6 TCEP 'natural abundance' . . . . . . 4 . . mM . . . . 34750 2 7 'sodium azide' 'natural abundance' . . . . . . 0.05 . . '% w/v' . . . . 34750 2 8 TSP 'natural abundance' . . . . . . 1 . . mM . . . . 34750 2 9 dGpG 'natural abundance' . . . . . . 30 . . mg/mL . . . . 34750 2 10 'potassium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 34750 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 34750 _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 34750 1 pH 7.0 0.1 pH 34750 1 pressure 1 . atm 34750 1 temperature 318 . K 34750 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 34750 _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' 235 . mM 34750 2 pH 7.0 0.1 pH 34750 2 pressure 1 . atm 34750 2 temperature 318 . K 34750 2 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34750 _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 'Peter Guentert' . . 34750 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 34750 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34750 _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' . . 34750 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 34750 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34750 _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' . . 34750 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 34750 3 'peak picking' . 34750 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 34750 _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' . . 34750 4 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 34750 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 34750 _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' . . 34750 5 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 34750 5 stop_ save_ save_software_6 _Software.Sf_category software _Software.Sf_framecode software_6 _Software.Entry_ID 34750 _Software.ID 6 _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.' . . 34750 6 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 34750 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 34750 _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_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 34750 _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 . . . 34750 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 34750 _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 . . . . . . . . . . . . . . . . . 34750 1 2 '3D HNCA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34750 1 3 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34750 1 4 '3D HN(CO)CA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34750 1 5 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34750 1 6 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34750 1 7 '2D 1H-13C HSQC aliphatic constant time' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34750 1 8 '3D HCCH-TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34750 1 9 '3D HCCH-TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34750 1 10 '3D 1H-15N NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34750 1 11 '3D 1H-13C NOESY aliphatic' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34750 1 12 '3D HCCH-COSY aromatic' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34750 1 13 '2D CBHD aromatic' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34750 1 14 '3D 1H-13C NOESY aliphatic constant time' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34750 1 15 '3D hCCH-TOCSY constant time' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34750 1 16 '3D HCcH-TOCSY constant time' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34750 1 17 '2D 1H-15N IPAP-HSQC' no . . . . . . . . . . . . 2 $sample_2 anisotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34750 1 18 '2D 1H-15N HSQC' no . . . . . . . . . . . . 2 $sample_2 anisotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34750 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 34750 _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 2.700 internal direct 0.251449530 . . . . . 34750 1 H 1 TSP 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 34750 1 N 15 TSP 'methyl protons' . . . . ppm 0.000 internal indirect 0.101329118 . . . . . 34750 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 34750 _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' . . . 34750 1 2 '3D HNCA' . . . 34750 1 3 '3D HNCO' . . . 34750 1 4 '3D HN(CO)CA' . . . 34750 1 5 '2D 1H-13C HSQC aliphatic' . . . 34750 1 6 '2D 1H-13C HSQC aromatic' . . . 34750 1 7 '2D 1H-13C HSQC aliphatic constant time' . . . 34750 1 8 '3D HCCH-TOCSY' . . . 34750 1 9 '3D HCCH-TOCSY' . . . 34750 1 10 '3D 1H-15N NOESY' . . . 34750 1 11 '3D 1H-13C NOESY aliphatic' . . . 34750 1 12 '3D HCCH-COSY aromatic' . . . 34750 1 13 '2D CBHD aromatic' . . . 34750 1 14 '3D 1H-13C NOESY aliphatic constant time' . . . 34750 1 15 '3D hCCH-TOCSY constant time' . . . 34750 1 16 '3D HCcH-TOCSY constant time' . . . 34750 1 17 '2D 1H-15N IPAP-HSQC' . . . 34750 1 18 '2D 1H-15N HSQC' . . . 34750 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 8.364 0.020 . 1 . . . . A 580 MET H1 . 34750 1 2 . 1 . 1 1 1 MET HA H 1 4.603 0.020 . 1 . . . . A 580 MET HA . 34750 1 3 . 1 . 1 1 1 MET HB2 H 1 2.108 0.020 . 2 . . . . A 580 MET HB2 . 34750 1 4 . 1 . 1 1 1 MET HB3 H 1 2.032 0.020 . 2 . . . . A 580 MET HB3 . 34750 1 5 . 1 . 1 1 1 MET HG2 H 1 2.575 0.020 . 2 . . . . A 580 MET HG2 . 34750 1 6 . 1 . 1 1 1 MET HG3 H 1 2.575 0.020 . 2 . . . . A 580 MET HG3 . 34750 1 7 . 1 . 1 1 1 MET C C 13 175.534 0.400 . 1 . . . . A 580 MET C . 34750 1 8 . 1 . 1 1 1 MET CA C 13 54.255 0.400 . 1 . . . . A 580 MET CA . 34750 1 9 . 1 . 1 1 1 MET CB C 13 34.275 0.400 . 1 . . . . A 580 MET CB . 34750 1 10 . 1 . 1 1 1 MET CG C 13 32.258 0.400 . 1 . . . . A 580 MET CG . 34750 1 11 . 1 . 1 1 1 MET N N 15 128.231 0.400 . 1 . . . . A 580 MET N . 34750 1 12 . 1 . 1 2 2 SER H H 1 8.463 0.020 . 1 . . . . A 581 SER H . 34750 1 13 . 1 . 1 2 2 SER HA H 1 4.596 0.020 . 1 . . . . A 581 SER HA . 34750 1 14 . 1 . 1 2 2 SER HB2 H 1 3.956 0.020 . 2 . . . . A 581 SER HB2 . 34750 1 15 . 1 . 1 2 2 SER HB3 H 1 3.909 0.020 . 2 . . . . A 581 SER HB3 . 34750 1 16 . 1 . 1 2 2 SER C C 13 174.823 0.400 . 1 . . . . A 581 SER C . 34750 1 17 . 1 . 1 2 2 SER CA C 13 58.227 0.400 . 1 . . . . A 581 SER CA . 34750 1 18 . 1 . 1 2 2 SER CB C 13 64.305 0.400 . 1 . . . . A 581 SER CB . 34750 1 19 . 1 . 1 2 2 SER N N 15 117.279 0.400 . 1 . . . . A 581 SER N . 34750 1 20 . 1 . 1 3 3 VAL H H 1 8.291 0.020 . 1 . . . . A 582 VAL H . 34750 1 21 . 1 . 1 3 3 VAL HA H 1 4.182 0.020 . 1 . . . . A 582 VAL HA . 34750 1 22 . 1 . 1 3 3 VAL HB H 1 2.166 0.020 . 1 . . . . A 582 VAL HB . 34750 1 23 . 1 . 1 3 3 VAL HG11 H 1 1.002 0.020 . 2 . . . . A 582 VAL HG11 . 34750 1 24 . 1 . 1 3 3 VAL HG12 H 1 1.002 0.020 . 2 . . . . A 582 VAL HG12 . 34750 1 25 . 1 . 1 3 3 VAL HG13 H 1 1.002 0.020 . 2 . . . . A 582 VAL HG13 . 34750 1 26 . 1 . 1 3 3 VAL HG21 H 1 0.981 0.020 . 2 . . . . A 582 VAL HG21 . 34750 1 27 . 1 . 1 3 3 VAL HG22 H 1 0.981 0.020 . 2 . . . . A 582 VAL HG22 . 34750 1 28 . 1 . 1 3 3 VAL HG23 H 1 0.981 0.020 . 2 . . . . A 582 VAL HG23 . 34750 1 29 . 1 . 1 3 3 VAL C C 13 176.558 0.400 . 1 . . . . A 582 VAL C . 34750 1 30 . 1 . 1 3 3 VAL CA C 13 63.178 0.400 . 1 . . . . A 582 VAL CA . 34750 1 31 . 1 . 1 3 3 VAL CB C 13 32.819 0.400 . 1 . . . . A 582 VAL CB . 34750 1 32 . 1 . 1 3 3 VAL CG1 C 13 21.118 0.400 . 2 . . . . A 582 VAL CG1 . 34750 1 33 . 1 . 1 3 3 VAL CG2 C 13 21.609 0.400 . 2 . . . . A 582 VAL CG2 . 34750 1 34 . 1 . 1 3 3 VAL N N 15 121.348 0.400 . 1 . . . . A 582 VAL N . 34750 1 35 . 1 . 1 4 4 SER H H 1 8.464 0.020 . 1 . . . . A 583 SER H . 34750 1 36 . 1 . 1 4 4 SER HA H 1 4.414 0.020 . 1 . . . . A 583 SER HA . 34750 1 37 . 1 . 1 4 4 SER HB2 H 1 3.974 0.020 . 2 . . . . A 583 SER HB2 . 34750 1 38 . 1 . 1 4 4 SER HB3 H 1 3.906 0.020 . 2 . . . . A 583 SER HB3 . 34750 1 39 . 1 . 1 4 4 SER C C 13 175.513 0.400 . 1 . . . . A 583 SER C . 34750 1 40 . 1 . 1 4 4 SER CA C 13 59.432 0.400 . 1 . . . . A 583 SER CA . 34750 1 41 . 1 . 1 4 4 SER CB C 13 63.997 0.400 . 1 . . . . A 583 SER CB . 34750 1 42 . 1 . 1 4 4 SER N N 15 118.202 0.400 . 1 . . . . A 583 SER N . 34750 1 43 . 1 . 1 5 5 GLU H H 1 8.352 0.020 . 1 . . . . A 584 GLU H . 34750 1 44 . 1 . 1 5 5 GLU HA H 1 4.234 0.020 . 1 . . . . A 584 GLU HA . 34750 1 45 . 1 . 1 5 5 GLU HB2 H 1 2.119 0.020 . 2 . . . . A 584 GLU HB2 . 34750 1 46 . 1 . 1 5 5 GLU HB3 H 1 2.119 0.020 . 2 . . . . A 584 GLU HB3 . 34750 1 47 . 1 . 1 5 5 GLU HG2 H 1 2.347 0.020 . 2 . . . . A 584 GLU HG2 . 34750 1 48 . 1 . 1 5 5 GLU HG3 H 1 2.347 0.020 . 2 . . . . A 584 GLU HG3 . 34750 1 49 . 1 . 1 5 5 GLU CA C 13 58.433 0.400 . 1 . . . . A 584 GLU CA . 34750 1 50 . 1 . 1 5 5 GLU CB C 13 30.169 0.400 . 1 . . . . A 584 GLU CB . 34750 1 51 . 1 . 1 5 5 GLU CG C 13 36.727 0.400 . 1 . . . . A 584 GLU CG . 34750 1 52 . 1 . 1 5 5 GLU N N 15 122.500 0.400 . 1 . . . . A 584 GLU N . 34750 1 53 . 1 . 1 6 6 CYS HA H 1 4.394 0.020 . 1 . . . . A 585 CYS HA . 34750 1 54 . 1 . 1 6 6 CYS HB2 H 1 2.963 0.020 . 2 . . . . A 585 CYS HB2 . 34750 1 55 . 1 . 1 6 6 CYS HB3 H 1 2.893 0.020 . 2 . . . . A 585 CYS HB3 . 34750 1 56 . 1 . 1 6 6 CYS CA C 13 60.520 0.400 . 1 . . . . A 585 CYS CA . 34750 1 57 . 1 . 1 6 6 CYS CB C 13 27.623 0.400 . 1 . . . . A 585 CYS CB . 34750 1 58 . 1 . 1 7 7 HIS HA H 1 4.709 0.020 . 1 . . . . A 586 HIS HA . 34750 1 59 . 1 . 1 7 7 HIS HB2 H 1 3.236 0.020 . 2 . . . . A 586 HIS HB2 . 34750 1 60 . 1 . 1 7 7 HIS HB3 H 1 3.236 0.020 . 2 . . . . A 586 HIS HB3 . 34750 1 61 . 1 . 1 7 7 HIS HD2 H 1 7.068 0.020 . 1 . . . . A 586 HIS HD2 . 34750 1 62 . 1 . 1 7 7 HIS C C 13 176.610 0.400 . 1 . . . . A 586 HIS C . 34750 1 63 . 1 . 1 7 7 HIS CA C 13 57.420 0.400 . 1 . . . . A 586 HIS CA . 34750 1 64 . 1 . 1 7 7 HIS CB C 13 30.976 0.400 . 1 . . . . A 586 HIS CB . 34750 1 65 . 1 . 1 8 8 ARG H H 1 8.210 0.020 . 1 . . . . A 587 ARG H . 34750 1 66 . 1 . 1 8 8 ARG HA H 1 4.088 0.020 . 1 . . . . A 587 ARG HA . 34750 1 67 . 1 . 1 8 8 ARG HB2 H 1 1.989 0.020 . 2 . . . . A 587 ARG HB2 . 34750 1 68 . 1 . 1 8 8 ARG HB3 H 1 1.989 0.020 . 2 . . . . A 587 ARG HB3 . 34750 1 69 . 1 . 1 8 8 ARG HG2 H 1 1.733 0.020 . 2 . . . . A 587 ARG HG2 . 34750 1 70 . 1 . 1 8 8 ARG HG3 H 1 1.665 0.020 . 2 . . . . A 587 ARG HG3 . 34750 1 71 . 1 . 1 8 8 ARG HD2 H 1 3.274 0.020 . 2 . . . . A 587 ARG HD2 . 34750 1 72 . 1 . 1 8 8 ARG HD3 H 1 3.274 0.020 . 2 . . . . A 587 ARG HD3 . 34750 1 73 . 1 . 1 8 8 ARG C C 13 177.784 0.400 . 1 . . . . A 587 ARG C . 34750 1 74 . 1 . 1 8 8 ARG CA C 13 59.803 0.400 . 1 . . . . A 587 ARG CA . 34750 1 75 . 1 . 1 8 8 ARG CB C 13 30.492 0.400 . 1 . . . . A 587 ARG CB . 34750 1 76 . 1 . 1 8 8 ARG CG C 13 27.877 0.400 . 1 . . . . A 587 ARG CG . 34750 1 77 . 1 . 1 8 8 ARG CD C 13 43.719 0.400 . 1 . . . . A 587 ARG CD . 34750 1 78 . 1 . 1 8 8 ARG N N 15 120.994 0.400 . 1 . . . . A 587 ARG N . 34750 1 79 . 1 . 1 9 9 THR H H 1 8.346 0.020 . 1 . . . . A 588 THR H . 34750 1 80 . 1 . 1 9 9 THR HA H 1 4.001 0.020 . 1 . . . . A 588 THR HA . 34750 1 81 . 1 . 1 9 9 THR HB H 1 4.291 0.020 . 1 . . . . A 588 THR HB . 34750 1 82 . 1 . 1 9 9 THR HG21 H 1 1.274 0.020 . 1 . . . . A 588 THR HG21 . 34750 1 83 . 1 . 1 9 9 THR HG22 H 1 1.274 0.020 . 1 . . . . A 588 THR HG22 . 34750 1 84 . 1 . 1 9 9 THR HG23 H 1 1.274 0.020 . 1 . . . . A 588 THR HG23 . 34750 1 85 . 1 . 1 9 9 THR C C 13 177.046 0.400 . 1 . . . . A 588 THR C . 34750 1 86 . 1 . 1 9 9 THR CA C 13 66.198 0.400 . 1 . . . . A 588 THR CA . 34750 1 87 . 1 . 1 9 9 THR CB C 13 68.712 0.400 . 1 . . . . A 588 THR CB . 34750 1 88 . 1 . 1 9 9 THR CG2 C 13 22.519 0.400 . 1 . . . . A 588 THR CG2 . 34750 1 89 . 1 . 1 9 9 THR N N 15 114.839 0.400 . 1 . . . . A 588 THR N . 34750 1 90 . 1 . 1 10 10 ALA H H 1 8.362 0.020 . 1 . . . . A 589 ALA H . 34750 1 91 . 1 . 1 10 10 ALA HA H 1 4.147 0.020 . 1 . . . . A 589 ALA HA . 34750 1 92 . 1 . 1 10 10 ALA HB1 H 1 1.551 0.020 . 1 . . . . A 589 ALA HB1 . 34750 1 93 . 1 . 1 10 10 ALA HB2 H 1 1.551 0.020 . 1 . . . . A 589 ALA HB2 . 34750 1 94 . 1 . 1 10 10 ALA HB3 H 1 1.551 0.020 . 1 . . . . A 589 ALA HB3 . 34750 1 95 . 1 . 1 10 10 ALA C C 13 179.228 0.400 . 1 . . . . A 589 ALA C . 34750 1 96 . 1 . 1 10 10 ALA CA C 13 55.514 0.400 . 1 . . . . A 589 ALA CA . 34750 1 97 . 1 . 1 10 10 ALA CB C 13 18.740 0.400 . 1 . . . . A 589 ALA CB . 34750 1 98 . 1 . 1 10 10 ALA N N 15 125.975 0.400 . 1 . . . . A 589 ALA N . 34750 1 99 . 1 . 1 11 11 LEU H H 1 8.126 0.020 . 1 . . . . A 590 LEU H . 34750 1 100 . 1 . 1 11 11 LEU HA H 1 4.111 0.020 . 1 . . . . A 590 LEU HA . 34750 1 101 . 1 . 1 11 11 LEU HB2 H 1 1.752 0.020 . 2 . . . . A 590 LEU HB2 . 34750 1 102 . 1 . 1 11 11 LEU HB3 H 1 1.870 0.020 . 2 . . . . A 590 LEU HB3 . 34750 1 103 . 1 . 1 11 11 LEU HG H 1 1.760 0.020 . 1 . . . . A 590 LEU HG . 34750 1 104 . 1 . 1 11 11 LEU HD11 H 1 0.967 0.020 . 2 . . . . A 590 LEU HD11 . 34750 1 105 . 1 . 1 11 11 LEU HD12 H 1 0.967 0.020 . 2 . . . . A 590 LEU HD12 . 34750 1 106 . 1 . 1 11 11 LEU HD13 H 1 0.967 0.020 . 2 . . . . A 590 LEU HD13 . 34750 1 107 . 1 . 1 11 11 LEU HD21 H 1 0.947 0.020 . 2 . . . . A 590 LEU HD21 . 34750 1 108 . 1 . 1 11 11 LEU HD22 H 1 0.947 0.020 . 2 . . . . A 590 LEU HD22 . 34750 1 109 . 1 . 1 11 11 LEU HD23 H 1 0.947 0.020 . 2 . . . . A 590 LEU HD23 . 34750 1 110 . 1 . 1 11 11 LEU C C 13 178.823 0.400 . 1 . . . . A 590 LEU C . 34750 1 111 . 1 . 1 11 11 LEU CA C 13 58.447 0.400 . 1 . . . . A 590 LEU CA . 34750 1 112 . 1 . 1 11 11 LEU CB C 13 42.338 0.400 . 1 . . . . A 590 LEU CB . 34750 1 113 . 1 . 1 11 11 LEU CG C 13 27.541 0.400 . 1 . . . . A 590 LEU CG . 34750 1 114 . 1 . 1 11 11 LEU CD1 C 13 25.000 0.400 . 2 . . . . A 590 LEU CD1 . 34750 1 115 . 1 . 1 11 11 LEU CD2 C 13 24.950 0.400 . 2 . . . . A 590 LEU CD2 . 34750 1 116 . 1 . 1 11 11 LEU N N 15 118.479 0.400 . 1 . . . . A 590 LEU N . 34750 1 117 . 1 . 1 12 12 VAL H H 1 8.371 0.020 . 1 . . . . A 591 VAL H . 34750 1 118 . 1 . 1 12 12 VAL HA H 1 3.677 0.020 . 1 . . . . A 591 VAL HA . 34750 1 119 . 1 . 1 12 12 VAL HB H 1 2.243 0.020 . 1 . . . . A 591 VAL HB . 34750 1 120 . 1 . 1 12 12 VAL HG11 H 1 1.117 0.020 . 2 . . . . A 591 VAL HG11 . 34750 1 121 . 1 . 1 12 12 VAL HG12 H 1 1.117 0.020 . 2 . . . . A 591 VAL HG12 . 34750 1 122 . 1 . 1 12 12 VAL HG13 H 1 1.117 0.020 . 2 . . . . A 591 VAL HG13 . 34750 1 123 . 1 . 1 12 12 VAL HG21 H 1 0.989 0.020 . 2 . . . . A 591 VAL HG21 . 34750 1 124 . 1 . 1 12 12 VAL HG22 H 1 0.989 0.020 . 2 . . . . A 591 VAL HG22 . 34750 1 125 . 1 . 1 12 12 VAL HG23 H 1 0.989 0.020 . 2 . . . . A 591 VAL HG23 . 34750 1 126 . 1 . 1 12 12 VAL C C 13 178.698 0.400 . 1 . . . . A 591 VAL C . 34750 1 127 . 1 . 1 12 12 VAL CA C 13 67.172 0.400 . 1 . . . . A 591 VAL CA . 34750 1 128 . 1 . 1 12 12 VAL CB C 13 32.031 0.400 . 1 . . . . A 591 VAL CB . 34750 1 129 . 1 . 1 12 12 VAL CG1 C 13 23.255 0.400 . 2 . . . . A 591 VAL CG1 . 34750 1 130 . 1 . 1 12 12 VAL CG2 C 13 22.010 0.400 . 2 . . . . A 591 VAL CG2 . 34750 1 131 . 1 . 1 12 12 VAL N N 15 118.216 0.400 . 1 . . . . A 591 VAL N . 34750 1 132 . 1 . 1 13 13 SER H H 1 8.497 0.020 . 1 . . . . A 592 SER H . 34750 1 133 . 1 . 1 13 13 SER HA H 1 4.085 0.020 . 1 . . . . A 592 SER HA . 34750 1 134 . 1 . 1 13 13 SER HB2 H 1 3.814 0.020 . 2 . . . . A 592 SER HB2 . 34750 1 135 . 1 . 1 13 13 SER HB3 H 1 3.787 0.020 . 2 . . . . A 592 SER HB3 . 34750 1 136 . 1 . 1 13 13 SER C C 13 177.098 0.400 . 1 . . . . A 592 SER C . 34750 1 137 . 1 . 1 13 13 SER CA C 13 63.107 0.400 . 1 . . . . A 592 SER CA . 34750 1 138 . 1 . 1 13 13 SER CB C 13 63.104 0.400 . 1 . . . . A 592 SER CB . 34750 1 139 . 1 . 1 13 13 SER N N 15 116.871 0.400 . 1 . . . . A 592 SER N . 34750 1 140 . 1 . 1 14 14 GLY H H 1 8.742 0.020 . 1 . . . . A 593 GLY H . 34750 1 141 . 1 . 1 14 14 GLY HA2 H 1 3.762 0.020 . 2 . . . . A 593 GLY HA2 . 34750 1 142 . 1 . 1 14 14 GLY HA3 H 1 3.762 0.020 . 2 . . . . A 593 GLY HA3 . 34750 1 143 . 1 . 1 14 14 GLY C C 13 175.311 0.400 . 1 . . . . A 593 GLY C . 34750 1 144 . 1 . 1 14 14 GLY CA C 13 47.937 0.400 . 1 . . . . A 593 GLY CA . 34750 1 145 . 1 . 1 14 14 GLY N N 15 110.337 0.400 . 1 . . . . A 593 GLY N . 34750 1 146 . 1 . 1 15 15 MET H H 1 8.595 0.020 . 1 . . . . A 594 MET H . 34750 1 147 . 1 . 1 15 15 MET HA H 1 4.164 0.020 . 1 . . . . A 594 MET HA . 34750 1 148 . 1 . 1 15 15 MET HB2 H 1 2.366 0.020 . 2 . . . . A 594 MET HB2 . 34750 1 149 . 1 . 1 15 15 MET HB3 H 1 2.116 0.020 . 2 . . . . A 594 MET HB3 . 34750 1 150 . 1 . 1 15 15 MET HG2 H 1 2.525 0.020 . 2 . . . . A 594 MET HG2 . 34750 1 151 . 1 . 1 15 15 MET HG3 H 1 2.730 0.020 . 2 . . . . A 594 MET HG3 . 34750 1 152 . 1 . 1 15 15 MET C C 13 178.283 0.400 . 1 . . . . A 594 MET C . 34750 1 153 . 1 . 1 15 15 MET CA C 13 59.368 0.400 . 1 . . . . A 594 MET CA . 34750 1 154 . 1 . 1 15 15 MET CB C 13 32.782 0.400 . 1 . . . . A 594 MET CB . 34750 1 155 . 1 . 1 15 15 MET CG C 13 33.205 0.400 . 1 . . . . A 594 MET CG . 34750 1 156 . 1 . 1 15 15 MET N N 15 120.825 0.400 . 1 . . . . A 594 MET N . 34750 1 157 . 1 . 1 16 16 CYS H H 1 8.401 0.020 . 1 . . . . A 595 CYS H . 34750 1 158 . 1 . 1 16 16 CYS HA H 1 4.045 0.020 . 1 . . . . A 595 CYS HA . 34750 1 159 . 1 . 1 16 16 CYS HB2 H 1 3.262 0.020 . 2 . . . . A 595 CYS HB2 . 34750 1 160 . 1 . 1 16 16 CYS HB3 H 1 2.660 0.020 . 2 . . . . A 595 CYS HB3 . 34750 1 161 . 1 . 1 16 16 CYS C C 13 176.558 0.400 . 1 . . . . A 595 CYS C . 34750 1 162 . 1 . 1 16 16 CYS CA C 13 64.997 0.400 . 1 . . . . A 595 CYS CA . 34750 1 163 . 1 . 1 16 16 CYS CB C 13 27.093 0.400 . 1 . . . . A 595 CYS CB . 34750 1 164 . 1 . 1 16 16 CYS N N 15 117.068 0.400 . 1 . . . . A 595 CYS N . 34750 1 165 . 1 . 1 17 17 CYS H H 1 8.264 0.020 . 1 . . . . A 596 CYS H . 34750 1 166 . 1 . 1 17 17 CYS HA H 1 4.072 0.020 . 1 . . . . A 596 CYS HA . 34750 1 167 . 1 . 1 17 17 CYS HB2 H 1 3.202 0.020 . 2 . . . . A 596 CYS HB2 . 34750 1 168 . 1 . 1 17 17 CYS HB3 H 1 2.774 0.020 . 2 . . . . A 596 CYS HB3 . 34750 1 169 . 1 . 1 17 17 CYS C C 13 176.205 0.400 . 1 . . . . A 596 CYS C . 34750 1 170 . 1 . 1 17 17 CYS CA C 13 64.337 0.400 . 1 . . . . A 596 CYS CA . 34750 1 171 . 1 . 1 17 17 CYS CB C 13 27.050 0.400 . 1 . . . . A 596 CYS CB . 34750 1 172 . 1 . 1 17 17 CYS N N 15 117.469 0.400 . 1 . . . . A 596 CYS N . 34750 1 173 . 1 . 1 18 18 ALA H H 1 8.348 0.020 . 1 . . . . A 597 ALA H . 34750 1 174 . 1 . 1 18 18 ALA HA H 1 3.973 0.020 . 1 . . . . A 597 ALA HA . 34750 1 175 . 1 . 1 18 18 ALA HB1 H 1 1.491 0.020 . 1 . . . . A 597 ALA HB1 . 34750 1 176 . 1 . 1 18 18 ALA HB2 H 1 1.491 0.020 . 1 . . . . A 597 ALA HB2 . 34750 1 177 . 1 . 1 18 18 ALA HB3 H 1 1.491 0.020 . 1 . . . . A 597 ALA HB3 . 34750 1 178 . 1 . 1 18 18 ALA C C 13 178.657 0.400 . 1 . . . . A 597 ALA C . 34750 1 179 . 1 . 1 18 18 ALA CA C 13 55.893 0.400 . 1 . . . . A 597 ALA CA . 34750 1 180 . 1 . 1 18 18 ALA CB C 13 18.266 0.400 . 1 . . . . A 597 ALA CB . 34750 1 181 . 1 . 1 18 18 ALA N N 15 120.570 0.400 . 1 . . . . A 597 ALA N . 34750 1 182 . 1 . 1 19 19 LEU H H 1 8.255 0.020 . 1 . . . . A 598 LEU H . 34750 1 183 . 1 . 1 19 19 LEU HA H 1 4.017 0.020 . 1 . . . . A 598 LEU HA . 34750 1 184 . 1 . 1 19 19 LEU HB2 H 1 1.826 0.020 . 2 . . . . A 598 LEU HB2 . 34750 1 185 . 1 . 1 19 19 LEU HB3 H 1 1.703 0.020 . 2 . . . . A 598 LEU HB3 . 34750 1 186 . 1 . 1 19 19 LEU HG H 1 1.803 0.020 . 1 . . . . A 598 LEU HG . 34750 1 187 . 1 . 1 19 19 LEU HD11 H 1 0.872 0.020 . 2 . . . . A 598 LEU HD11 . 34750 1 188 . 1 . 1 19 19 LEU HD12 H 1 0.872 0.020 . 2 . . . . A 598 LEU HD12 . 34750 1 189 . 1 . 1 19 19 LEU HD13 H 1 0.872 0.020 . 2 . . . . A 598 LEU HD13 . 34750 1 190 . 1 . 1 19 19 LEU HD21 H 1 0.920 0.020 . 2 . . . . A 598 LEU HD21 . 34750 1 191 . 1 . 1 19 19 LEU HD22 H 1 0.920 0.020 . 2 . . . . A 598 LEU HD22 . 34750 1 192 . 1 . 1 19 19 LEU HD23 H 1 0.920 0.020 . 2 . . . . A 598 LEU HD23 . 34750 1 193 . 1 . 1 19 19 LEU C C 13 178.345 0.400 . 1 . . . . A 598 LEU C . 34750 1 194 . 1 . 1 19 19 LEU CA C 13 58.362 0.400 . 1 . . . . A 598 LEU CA . 34750 1 195 . 1 . 1 19 19 LEU CB C 13 41.928 0.400 . 1 . . . . A 598 LEU CB . 34750 1 196 . 1 . 1 19 19 LEU CG C 13 27.383 0.400 . 1 . . . . A 598 LEU CG . 34750 1 197 . 1 . 1 19 19 LEU CD1 C 13 24.533 0.400 . 2 . . . . A 598 LEU CD1 . 34750 1 198 . 1 . 1 19 19 LEU CD2 C 13 24.629 0.400 . 2 . . . . A 598 LEU CD2 . 34750 1 199 . 1 . 1 19 19 LEU N N 15 116.787 0.400 . 1 . . . . A 598 LEU N . 34750 1 200 . 1 . 1 20 20 PHE H H 1 8.296 0.020 . 1 . . . . A 599 PHE H . 34750 1 201 . 1 . 1 20 20 PHE HA H 1 4.184 0.020 . 1 . . . . A 599 PHE HA . 34750 1 202 . 1 . 1 20 20 PHE HB2 H 1 3.268 0.020 . 2 . . . . A 599 PHE HB2 . 34750 1 203 . 1 . 1 20 20 PHE HB3 H 1 3.229 0.020 . 2 . . . . A 599 PHE HB3 . 34750 1 204 . 1 . 1 20 20 PHE HD1 H 1 7.115 0.020 . 1 . . . . A 599 PHE HD1 . 34750 1 205 . 1 . 1 20 20 PHE HD2 H 1 7.115 0.020 . 1 . . . . A 599 PHE HD2 . 34750 1 206 . 1 . 1 20 20 PHE HE1 H 1 7.110 0.020 . 1 . . . . A 599 PHE HE1 . 34750 1 207 . 1 . 1 20 20 PHE HE2 H 1 7.110 0.020 . 1 . . . . A 599 PHE HE2 . 34750 1 208 . 1 . 1 20 20 PHE HZ H 1 7.046 0.020 . 1 . . . . A 599 PHE HZ . 34750 1 209 . 1 . 1 20 20 PHE C C 13 177.150 0.400 . 1 . . . . A 599 PHE C . 34750 1 210 . 1 . 1 20 20 PHE CA C 13 61.499 0.400 . 1 . . . . A 599 PHE CA . 34750 1 211 . 1 . 1 20 20 PHE CB C 13 39.124 0.400 . 1 . . . . A 599 PHE CB . 34750 1 212 . 1 . 1 20 20 PHE CD1 C 13 131.493 0.400 . 3 . . . . A 599 PHE CD1 . 34750 1 213 . 1 . 1 20 20 PHE CE1 C 13 130.558 0.400 . 3 . . . . A 599 PHE CE1 . 34750 1 214 . 1 . 1 20 20 PHE CZ C 13 128.795 0.400 . 1 . . . . A 599 PHE CZ . 34750 1 215 . 1 . 1 20 20 PHE N N 15 117.997 0.400 . 1 . . . . A 599 PHE N . 34750 1 216 . 1 . 1 21 21 LEU H H 1 8.279 0.020 . 1 . . . . A 600 LEU H . 34750 1 217 . 1 . 1 21 21 LEU HA H 1 3.920 0.020 . 1 . . . . A 600 LEU HA . 34750 1 218 . 1 . 1 21 21 LEU HB2 H 1 1.963 0.020 . 2 . . . . A 600 LEU HB2 . 34750 1 219 . 1 . 1 21 21 LEU HB3 H 1 1.573 0.020 . 2 . . . . A 600 LEU HB3 . 34750 1 220 . 1 . 1 21 21 LEU HG H 1 1.959 0.020 . 1 . . . . A 600 LEU HG . 34750 1 221 . 1 . 1 21 21 LEU HD11 H 1 0.910 0.020 . 2 . . . . A 600 LEU HD11 . 34750 1 222 . 1 . 1 21 21 LEU HD12 H 1 0.910 0.020 . 2 . . . . A 600 LEU HD12 . 34750 1 223 . 1 . 1 21 21 LEU HD13 H 1 0.910 0.020 . 2 . . . . A 600 LEU HD13 . 34750 1 224 . 1 . 1 21 21 LEU HD21 H 1 0.885 0.020 . 2 . . . . A 600 LEU HD21 . 34750 1 225 . 1 . 1 21 21 LEU HD22 H 1 0.885 0.020 . 2 . . . . A 600 LEU HD22 . 34750 1 226 . 1 . 1 21 21 LEU HD23 H 1 0.885 0.020 . 2 . . . . A 600 LEU HD23 . 34750 1 227 . 1 . 1 21 21 LEU C C 13 178.407 0.400 . 1 . . . . A 600 LEU C . 34750 1 228 . 1 . 1 21 21 LEU CA C 13 58.358 0.400 . 1 . . . . A 600 LEU CA . 34750 1 229 . 1 . 1 21 21 LEU CB C 13 41.871 0.400 . 1 . . . . A 600 LEU CB . 34750 1 230 . 1 . 1 21 21 LEU CG C 13 27.270 0.400 . 1 . . . . A 600 LEU CG . 34750 1 231 . 1 . 1 21 21 LEU CD1 C 13 25.390 0.400 . 2 . . . . A 600 LEU CD1 . 34750 1 232 . 1 . 1 21 21 LEU CD2 C 13 23.826 0.400 . 2 . . . . A 600 LEU CD2 . 34750 1 233 . 1 . 1 21 21 LEU N N 15 117.865 0.400 . 1 . . . . A 600 LEU N . 34750 1 234 . 1 . 1 22 22 LEU H H 1 8.296 0.020 . 1 . . . . A 601 LEU H . 34750 1 235 . 1 . 1 22 22 LEU HA H 1 4.029 0.020 . 1 . . . . A 601 LEU HA . 34750 1 236 . 1 . 1 22 22 LEU HB2 H 1 1.886 0.020 . 2 . . . . A 601 LEU HB2 . 34750 1 237 . 1 . 1 22 22 LEU HB3 H 1 1.730 0.020 . 2 . . . . A 601 LEU HB3 . 34750 1 238 . 1 . 1 22 22 LEU HG H 1 1.790 0.020 . 1 . . . . A 601 LEU HG . 34750 1 239 . 1 . 1 22 22 LEU HD11 H 1 0.863 0.020 . 2 . . . . A 601 LEU HD11 . 34750 1 240 . 1 . 1 22 22 LEU HD12 H 1 0.863 0.020 . 2 . . . . A 601 LEU HD12 . 34750 1 241 . 1 . 1 22 22 LEU HD13 H 1 0.863 0.020 . 2 . . . . A 601 LEU HD13 . 34750 1 242 . 1 . 1 22 22 LEU HD21 H 1 0.833 0.020 . 2 . . . . A 601 LEU HD21 . 34750 1 243 . 1 . 1 22 22 LEU HD22 H 1 0.833 0.020 . 2 . . . . A 601 LEU HD22 . 34750 1 244 . 1 . 1 22 22 LEU HD23 H 1 0.833 0.020 . 2 . . . . A 601 LEU HD23 . 34750 1 245 . 1 . 1 22 22 LEU C C 13 179.945 0.400 . 1 . . . . A 601 LEU C . 34750 1 246 . 1 . 1 22 22 LEU CA C 13 58.583 0.400 . 1 . . . . A 601 LEU CA . 34750 1 247 . 1 . 1 22 22 LEU CB C 13 42.051 0.400 . 1 . . . . A 601 LEU CB . 34750 1 248 . 1 . 1 22 22 LEU CG C 13 27.134 0.400 . 1 . . . . A 601 LEU CG . 34750 1 249 . 1 . 1 22 22 LEU CD1 C 13 24.703 0.400 . 2 . . . . A 601 LEU CD1 . 34750 1 250 . 1 . 1 22 22 LEU CD2 C 13 24.388 0.400 . 2 . . . . A 601 LEU CD2 . 34750 1 251 . 1 . 1 22 22 LEU N N 15 118.669 0.400 . 1 . . . . A 601 LEU N . 34750 1 252 . 1 . 1 23 23 ILE H H 1 8.363 0.020 . 1 . . . . A 602 ILE H . 34750 1 253 . 1 . 1 23 23 ILE HA H 1 3.590 0.020 . 1 . . . . A 602 ILE HA . 34750 1 254 . 1 . 1 23 23 ILE HB H 1 1.996 0.020 . 1 . . . . A 602 ILE HB . 34750 1 255 . 1 . 1 23 23 ILE HG12 H 1 1.858 0.020 . 2 . . . . A 602 ILE HG12 . 34750 1 256 . 1 . 1 23 23 ILE HG13 H 1 1.041 0.020 . 2 . . . . A 602 ILE HG13 . 34750 1 257 . 1 . 1 23 23 ILE HG21 H 1 0.846 0.020 . 1 . . . . A 602 ILE HG21 . 34750 1 258 . 1 . 1 23 23 ILE HG22 H 1 0.846 0.020 . 1 . . . . A 602 ILE HG22 . 34750 1 259 . 1 . 1 23 23 ILE HG23 H 1 0.846 0.020 . 1 . . . . A 602 ILE HG23 . 34750 1 260 . 1 . 1 23 23 ILE HD11 H 1 0.782 0.020 . 1 . . . . A 602 ILE HD11 . 34750 1 261 . 1 . 1 23 23 ILE HD12 H 1 0.782 0.020 . 1 . . . . A 602 ILE HD12 . 34750 1 262 . 1 . 1 23 23 ILE HD13 H 1 0.782 0.020 . 1 . . . . A 602 ILE HD13 . 34750 1 263 . 1 . 1 23 23 ILE C C 13 177.420 0.400 . 1 . . . . A 602 ILE C . 34750 1 264 . 1 . 1 23 23 ILE CA C 13 65.828 0.400 . 1 . . . . A 602 ILE CA . 34750 1 265 . 1 . 1 23 23 ILE CB C 13 37.649 0.400 . 1 . . . . A 602 ILE CB . 34750 1 266 . 1 . 1 23 23 ILE CG1 C 13 29.581 0.400 . 1 . . . . A 602 ILE CG1 . 34750 1 267 . 1 . 1 23 23 ILE CG2 C 13 17.514 0.400 . 1 . . . . A 602 ILE CG2 . 34750 1 268 . 1 . 1 23 23 ILE CD1 C 13 13.445 0.400 . 1 . . . . A 602 ILE CD1 . 34750 1 269 . 1 . 1 23 23 ILE N N 15 121.893 0.400 . 1 . . . . A 602 ILE N . 34750 1 270 . 1 . 1 24 24 LEU H H 1 8.135 0.020 . 1 . . . . A 603 LEU H . 34750 1 271 . 1 . 1 24 24 LEU HA H 1 3.926 0.020 . 1 . . . . A 603 LEU HA . 34750 1 272 . 1 . 1 24 24 LEU HB2 H 1 1.574 0.020 . 2 . . . . A 603 LEU HB2 . 34750 1 273 . 1 . 1 24 24 LEU HB3 H 1 1.574 0.020 . 2 . . . . A 603 LEU HB3 . 34750 1 274 . 1 . 1 24 24 LEU HG H 1 1.561 0.020 . 1 . . . . A 603 LEU HG . 34750 1 275 . 1 . 1 24 24 LEU HD11 H 1 0.763 0.020 . 2 . . . . A 603 LEU HD11 . 34750 1 276 . 1 . 1 24 24 LEU HD12 H 1 0.763 0.020 . 2 . . . . A 603 LEU HD12 . 34750 1 277 . 1 . 1 24 24 LEU HD13 H 1 0.763 0.020 . 2 . . . . A 603 LEU HD13 . 34750 1 278 . 1 . 1 24 24 LEU HD21 H 1 0.745 0.020 . 2 . . . . A 603 LEU HD21 . 34750 1 279 . 1 . 1 24 24 LEU HD22 H 1 0.745 0.020 . 2 . . . . A 603 LEU HD22 . 34750 1 280 . 1 . 1 24 24 LEU HD23 H 1 0.745 0.020 . 2 . . . . A 603 LEU HD23 . 34750 1 281 . 1 . 1 24 24 LEU C C 13 178.605 0.400 . 1 . . . . A 603 LEU C . 34750 1 282 . 1 . 1 24 24 LEU CA C 13 58.742 0.400 . 1 . . . . A 603 LEU CA . 34750 1 283 . 1 . 1 24 24 LEU CB C 13 42.050 0.400 . 1 . . . . A 603 LEU CB . 34750 1 284 . 1 . 1 24 24 LEU CG C 13 27.119 0.400 . 1 . . . . A 603 LEU CG . 34750 1 285 . 1 . 1 24 24 LEU CD1 C 13 24.560 0.400 . 2 . . . . A 603 LEU CD1 . 34750 1 286 . 1 . 1 24 24 LEU CD2 C 13 24.959 0.400 . 2 . . . . A 603 LEU CD2 . 34750 1 287 . 1 . 1 24 24 LEU N N 15 120.312 0.400 . 1 . . . . A 603 LEU N . 34750 1 288 . 1 . 1 25 25 LEU H H 1 8.580 0.020 . 1 . . . . A 604 LEU H . 34750 1 289 . 1 . 1 25 25 LEU HA H 1 3.956 0.020 . 1 . . . . A 604 LEU HA . 34750 1 290 . 1 . 1 25 25 LEU HB2 H 1 1.799 0.020 . 2 . . . . A 604 LEU HB2 . 34750 1 291 . 1 . 1 25 25 LEU HB3 H 1 1.680 0.020 . 2 . . . . A 604 LEU HB3 . 34750 1 292 . 1 . 1 25 25 LEU HG H 1 1.803 0.020 . 1 . . . . A 604 LEU HG . 34750 1 293 . 1 . 1 25 25 LEU HD11 H 1 0.852 0.020 . 2 . . . . A 604 LEU HD11 . 34750 1 294 . 1 . 1 25 25 LEU HD12 H 1 0.852 0.020 . 2 . . . . A 604 LEU HD12 . 34750 1 295 . 1 . 1 25 25 LEU HD13 H 1 0.852 0.020 . 2 . . . . A 604 LEU HD13 . 34750 1 296 . 1 . 1 25 25 LEU HD21 H 1 0.877 0.020 . 2 . . . . A 604 LEU HD21 . 34750 1 297 . 1 . 1 25 25 LEU HD22 H 1 0.877 0.020 . 2 . . . . A 604 LEU HD22 . 34750 1 298 . 1 . 1 25 25 LEU HD23 H 1 0.877 0.020 . 2 . . . . A 604 LEU HD23 . 34750 1 299 . 1 . 1 25 25 LEU C C 13 178.522 0.400 . 1 . . . . A 604 LEU C . 34750 1 300 . 1 . 1 25 25 LEU CA C 13 58.385 0.400 . 1 . . . . A 604 LEU CA . 34750 1 301 . 1 . 1 25 25 LEU CB C 13 42.176 0.400 . 1 . . . . A 604 LEU CB . 34750 1 302 . 1 . 1 25 25 LEU CG C 13 27.248 0.400 . 1 . . . . A 604 LEU CG . 34750 1 303 . 1 . 1 25 25 LEU CD1 C 13 24.479 0.400 . 2 . . . . A 604 LEU CD1 . 34750 1 304 . 1 . 1 25 25 LEU CD2 C 13 24.757 0.400 . 2 . . . . A 604 LEU CD2 . 34750 1 305 . 1 . 1 25 25 LEU N N 15 117.286 0.400 . 1 . . . . A 604 LEU N . 34750 1 306 . 1 . 1 26 26 THR H H 1 8.144 0.020 . 1 . . . . A 605 THR H . 34750 1 307 . 1 . 1 26 26 THR HA H 1 3.769 0.020 . 1 . . . . A 605 THR HA . 34750 1 308 . 1 . 1 26 26 THR HB H 1 4.255 0.020 . 1 . . . . A 605 THR HB . 34750 1 309 . 1 . 1 26 26 THR HG21 H 1 1.163 0.020 . 1 . . . . A 605 THR HG21 . 34750 1 310 . 1 . 1 26 26 THR HG22 H 1 1.163 0.020 . 1 . . . . A 605 THR HG22 . 34750 1 311 . 1 . 1 26 26 THR HG23 H 1 1.163 0.020 . 1 . . . . A 605 THR HG23 . 34750 1 312 . 1 . 1 26 26 THR C C 13 176.943 0.400 . 1 . . . . A 605 THR C . 34750 1 313 . 1 . 1 26 26 THR CA C 13 68.307 0.400 . 1 . . . . A 605 THR CA . 34750 1 314 . 1 . 1 26 26 THR CB C 13 68.173 0.400 . 1 . . . . A 605 THR CB . 34750 1 315 . 1 . 1 26 26 THR CG2 C 13 22.099 0.400 . 1 . . . . A 605 THR CG2 . 34750 1 316 . 1 . 1 26 26 THR N N 15 114.749 0.400 . 1 . . . . A 605 THR N . 34750 1 317 . 1 . 1 27 27 GLY H H 1 8.454 0.020 . 1 . . . . A 606 GLY H . 34750 1 318 . 1 . 1 27 27 GLY HA2 H 1 3.764 0.020 . 2 . . . . A 606 GLY HA2 . 34750 1 319 . 1 . 1 27 27 GLY HA3 H 1 3.630 0.020 . 2 . . . . A 606 GLY HA3 . 34750 1 320 . 1 . 1 27 27 GLY C C 13 175.052 0.400 . 1 . . . . A 606 GLY C . 34750 1 321 . 1 . 1 27 27 GLY CA C 13 47.981 0.400 . 1 . . . . A 606 GLY CA . 34750 1 322 . 1 . 1 27 27 GLY N N 15 109.082 0.400 . 1 . . . . A 606 GLY N . 34750 1 323 . 1 . 1 28 28 VAL H H 1 8.237 0.020 . 1 . . . . A 607 VAL H . 34750 1 324 . 1 . 1 28 28 VAL HA H 1 3.832 0.020 . 1 . . . . A 607 VAL HA . 34750 1 325 . 1 . 1 28 28 VAL HB H 1 2.305 0.020 . 1 . . . . A 607 VAL HB . 34750 1 326 . 1 . 1 28 28 VAL HG11 H 1 1.104 0.020 . 2 . . . . A 607 VAL HG11 . 34750 1 327 . 1 . 1 28 28 VAL HG12 H 1 1.104 0.020 . 2 . . . . A 607 VAL HG12 . 34750 1 328 . 1 . 1 28 28 VAL HG13 H 1 1.104 0.020 . 2 . . . . A 607 VAL HG13 . 34750 1 329 . 1 . 1 28 28 VAL HG21 H 1 1.005 0.020 . 2 . . . . A 607 VAL HG21 . 34750 1 330 . 1 . 1 28 28 VAL HG22 H 1 1.005 0.020 . 2 . . . . A 607 VAL HG22 . 34750 1 331 . 1 . 1 28 28 VAL HG23 H 1 1.005 0.020 . 2 . . . . A 607 VAL HG23 . 34750 1 332 . 1 . 1 28 28 VAL C C 13 178.116 0.400 . 1 . . . . A 607 VAL C . 34750 1 333 . 1 . 1 28 28 VAL CA C 13 66.658 0.400 . 1 . . . . A 607 VAL CA . 34750 1 334 . 1 . 1 28 28 VAL CB C 13 31.966 0.400 . 1 . . . . A 607 VAL CB . 34750 1 335 . 1 . 1 28 28 VAL CG1 C 13 22.996 0.400 . 2 . . . . A 607 VAL CG1 . 34750 1 336 . 1 . 1 28 28 VAL CG2 C 13 21.745 0.400 . 2 . . . . A 607 VAL CG2 . 34750 1 337 . 1 . 1 28 28 VAL N N 15 120.223 0.400 . 1 . . . . A 607 VAL N . 34750 1 338 . 1 . 1 29 29 LEU H H 1 8.289 0.020 . 1 . . . . A 608 LEU H . 34750 1 339 . 1 . 1 29 29 LEU HA H 1 4.196 0.020 . 1 . . . . A 608 LEU HA . 34750 1 340 . 1 . 1 29 29 LEU HB2 H 1 2.032 0.020 . 2 . . . . A 608 LEU HB2 . 34750 1 341 . 1 . 1 29 29 LEU HB3 H 1 1.581 0.020 . 2 . . . . A 608 LEU HB3 . 34750 1 342 . 1 . 1 29 29 LEU HG H 1 1.962 0.020 . 1 . . . . A 608 LEU HG . 34750 1 343 . 1 . 1 29 29 LEU HD11 H 1 0.930 0.020 . 2 . . . . A 608 LEU HD11 . 34750 1 344 . 1 . 1 29 29 LEU HD12 H 1 0.930 0.020 . 2 . . . . A 608 LEU HD12 . 34750 1 345 . 1 . 1 29 29 LEU HD13 H 1 0.930 0.020 . 2 . . . . A 608 LEU HD13 . 34750 1 346 . 1 . 1 29 29 LEU HD21 H 1 0.917 0.020 . 2 . . . . A 608 LEU HD21 . 34750 1 347 . 1 . 1 29 29 LEU HD22 H 1 0.917 0.020 . 2 . . . . A 608 LEU HD22 . 34750 1 348 . 1 . 1 29 29 LEU HD23 H 1 0.917 0.020 . 2 . . . . A 608 LEU HD23 . 34750 1 349 . 1 . 1 29 29 LEU C C 13 178.802 0.400 . 1 . . . . A 608 LEU C . 34750 1 350 . 1 . 1 29 29 LEU CA C 13 58.075 0.400 . 1 . . . . A 608 LEU CA . 34750 1 351 . 1 . 1 29 29 LEU CB C 13 42.277 0.400 . 1 . . . . A 608 LEU CB . 34750 1 352 . 1 . 1 29 29 LEU CG C 13 27.181 0.400 . 1 . . . . A 608 LEU CG . 34750 1 353 . 1 . 1 29 29 LEU CD1 C 13 23.686 0.400 . 2 . . . . A 608 LEU CD1 . 34750 1 354 . 1 . 1 29 29 LEU CD2 C 13 25.885 0.400 . 2 . . . . A 608 LEU CD2 . 34750 1 355 . 1 . 1 29 29 LEU N N 15 118.976 0.400 . 1 . . . . A 608 LEU N . 34750 1 356 . 1 . 1 30 30 CYS H H 1 8.316 0.020 . 1 . . . . A 609 CYS H . 34750 1 357 . 1 . 1 30 30 CYS HA H 1 4.293 0.020 . 1 . . . . A 609 CYS HA . 34750 1 358 . 1 . 1 30 30 CYS HB2 H 1 2.975 0.020 . 2 . . . . A 609 CYS HB2 . 34750 1 359 . 1 . 1 30 30 CYS HB3 H 1 3.075 0.020 . 2 . . . . A 609 CYS HB3 . 34750 1 360 . 1 . 1 30 30 CYS C C 13 175.935 0.400 . 1 . . . . A 609 CYS C . 34750 1 361 . 1 . 1 30 30 CYS CA C 13 62.812 0.400 . 1 . . . . A 609 CYS CA . 34750 1 362 . 1 . 1 30 30 CYS CB C 13 27.629 0.400 . 1 . . . . A 609 CYS CB . 34750 1 363 . 1 . 1 30 30 CYS N N 15 115.175 0.400 . 1 . . . . A 609 CYS N . 34750 1 364 . 1 . 1 31 31 HIS H H 1 8.165 0.020 . 1 . . . . A 610 HIS H . 34750 1 365 . 1 . 1 31 31 HIS HA H 1 4.436 0.020 . 1 . . . . A 610 HIS HA . 34750 1 366 . 1 . 1 31 31 HIS HB2 H 1 3.332 0.020 . 2 . . . . A 610 HIS HB2 . 34750 1 367 . 1 . 1 31 31 HIS HB3 H 1 3.206 0.020 . 2 . . . . A 610 HIS HB3 . 34750 1 368 . 1 . 1 31 31 HIS C C 13 176.756 0.400 . 1 . . . . A 610 HIS C . 34750 1 369 . 1 . 1 31 31 HIS CA C 13 59.176 0.400 . 1 . . . . A 610 HIS CA . 34750 1 370 . 1 . 1 31 31 HIS CB C 13 31.274 0.400 . 1 . . . . A 610 HIS CB . 34750 1 371 . 1 . 1 31 31 HIS N N 15 119.123 0.400 . 1 . . . . A 610 HIS N . 34750 1 372 . 1 . 1 32 32 ARG H H 1 8.125 0.020 . 1 . . . . A 611 ARG H . 34750 1 373 . 1 . 1 32 32 ARG HA H 1 4.062 0.020 . 1 . . . . A 611 ARG HA . 34750 1 374 . 1 . 1 32 32 ARG HB2 H 1 1.640 0.020 . 2 . . . . A 611 ARG HB2 . 34750 1 375 . 1 . 1 32 32 ARG HB3 H 1 1.640 0.020 . 2 . . . . A 611 ARG HB3 . 34750 1 376 . 1 . 1 32 32 ARG HG2 H 1 1.315 0.020 . 2 . . . . A 611 ARG HG2 . 34750 1 377 . 1 . 1 32 32 ARG HG3 H 1 1.315 0.020 . 2 . . . . A 611 ARG HG3 . 34750 1 378 . 1 . 1 32 32 ARG HD2 H 1 3.099 0.020 . 2 . . . . A 611 ARG HD2 . 34750 1 379 . 1 . 1 32 32 ARG HD3 H 1 3.046 0.020 . 2 . . . . A 611 ARG HD3 . 34750 1 380 . 1 . 1 32 32 ARG C C 13 176.652 0.400 . 1 . . . . A 611 ARG C . 34750 1 381 . 1 . 1 32 32 ARG CA C 13 57.102 0.400 . 1 . . . . A 611 ARG CA . 34750 1 382 . 1 . 1 32 32 ARG CG C 13 27.244 0.400 . 1 . . . . A 611 ARG CG . 34750 1 383 . 1 . 1 32 32 ARG CD C 13 43.051 0.400 . 1 . . . . A 611 ARG CD . 34750 1 384 . 1 . 1 32 32 ARG N N 15 117.631 0.400 . 1 . . . . A 611 ARG N . 34750 1 385 . 1 . 1 33 33 PHE H H 1 7.837 0.020 . 1 . . . . A 612 PHE H . 34750 1 386 . 1 . 1 33 33 PHE HA H 1 4.711 0.020 . 1 . . . . A 612 PHE HA . 34750 1 387 . 1 . 1 33 33 PHE HB2 H 1 3.381 0.020 . 2 . . . . A 612 PHE HB2 . 34750 1 388 . 1 . 1 33 33 PHE HB3 H 1 2.940 0.020 . 2 . . . . A 612 PHE HB3 . 34750 1 389 . 1 . 1 33 33 PHE HD1 H 1 7.319 0.020 . 1 . . . . A 612 PHE HD1 . 34750 1 390 . 1 . 1 33 33 PHE HD2 H 1 7.319 0.020 . 1 . . . . A 612 PHE HD2 . 34750 1 391 . 1 . 1 33 33 PHE HE1 H 1 7.265 0.020 . 1 . . . . A 612 PHE HE1 . 34750 1 392 . 1 . 1 33 33 PHE HE2 H 1 7.265 0.020 . 1 . . . . A 612 PHE HE2 . 34750 1 393 . 1 . 1 33 33 PHE HZ H 1 7.204 0.020 . 1 . . . . A 612 PHE HZ . 34750 1 394 . 1 . 1 33 33 PHE CA C 13 57.744 0.400 . 1 . . . . A 612 PHE CA . 34750 1 395 . 1 . 1 33 33 PHE CB C 13 39.196 0.400 . 1 . . . . A 612 PHE CB . 34750 1 396 . 1 . 1 33 33 PHE CD1 C 13 132.142 0.400 . 3 . . . . A 612 PHE CD1 . 34750 1 397 . 1 . 1 33 33 PHE CE1 C 13 131.089 0.400 . 3 . . . . A 612 PHE CE1 . 34750 1 398 . 1 . 1 33 33 PHE CZ C 13 129.316 0.400 . 1 . . . . A 612 PHE CZ . 34750 1 399 . 1 . 1 33 33 PHE N N 15 116.184 0.400 . 1 . . . . A 612 PHE N . 34750 1 400 . 1 . 1 34 34 HIS HA H 1 4.636 0.020 . 1 . . . . A 613 HIS HA . 34750 1 401 . 1 . 1 34 34 HIS HB2 H 1 3.328 0.020 . 2 . . . . A 613 HIS HB2 . 34750 1 402 . 1 . 1 34 34 HIS HB3 H 1 3.328 0.020 . 2 . . . . A 613 HIS HB3 . 34750 1 403 . 1 . 1 34 34 HIS HD2 H 1 7.061 0.020 . 1 . . . . A 613 HIS HD2 . 34750 1 404 . 1 . 1 34 34 HIS C C 13 176.548 0.400 . 1 . . . . A 613 HIS C . 34750 1 405 . 1 . 1 34 34 HIS CA C 13 57.078 0.400 . 1 . . . . A 613 HIS CA . 34750 1 406 . 1 . 1 34 34 HIS CB C 13 29.230 0.400 . 1 . . . . A 613 HIS CB . 34750 1 407 . 1 . 1 35 35 GLY H H 1 8.482 0.020 . 1 . . . . A 614 GLY H . 34750 1 408 . 1 . 1 35 35 GLY HA2 H 1 4.051 0.020 . 2 . . . . A 614 GLY HA2 . 34750 1 409 . 1 . 1 35 35 GLY HA3 H 1 3.933 0.020 . 2 . . . . A 614 GLY HA3 . 34750 1 410 . 1 . 1 35 35 GLY C C 13 175.124 0.400 . 1 . . . . A 614 GLY C . 34750 1 411 . 1 . 1 35 35 GLY CA C 13 47.397 0.400 . 1 . . . . A 614 GLY CA . 34750 1 412 . 1 . 1 35 35 GLY N N 15 106.199 0.400 . 1 . . . . A 614 GLY N . 34750 1 413 . 1 . 1 36 36 LEU H H 1 8.454 0.020 . 1 . . . . A 615 LEU H . 34750 1 414 . 1 . 1 36 36 LEU HA H 1 4.211 0.020 . 1 . . . . A 615 LEU HA . 34750 1 415 . 1 . 1 36 36 LEU HB2 H 1 1.784 0.020 . 2 . . . . A 615 LEU HB2 . 34750 1 416 . 1 . 1 36 36 LEU HB3 H 1 1.612 0.020 . 2 . . . . A 615 LEU HB3 . 34750 1 417 . 1 . 1 36 36 LEU HG H 1 1.749 0.020 . 1 . . . . A 615 LEU HG . 34750 1 418 . 1 . 1 36 36 LEU HD11 H 1 0.991 0.020 . 2 . . . . A 615 LEU HD11 . 34750 1 419 . 1 . 1 36 36 LEU HD12 H 1 0.991 0.020 . 2 . . . . A 615 LEU HD12 . 34750 1 420 . 1 . 1 36 36 LEU HD13 H 1 0.991 0.020 . 2 . . . . A 615 LEU HD13 . 34750 1 421 . 1 . 1 36 36 LEU HD21 H 1 0.945 0.020 . 2 . . . . A 615 LEU HD21 . 34750 1 422 . 1 . 1 36 36 LEU HD22 H 1 0.945 0.020 . 2 . . . . A 615 LEU HD22 . 34750 1 423 . 1 . 1 36 36 LEU HD23 H 1 0.945 0.020 . 2 . . . . A 615 LEU HD23 . 34750 1 424 . 1 . 1 36 36 LEU C C 13 178.740 0.400 . 1 . . . . A 615 LEU C . 34750 1 425 . 1 . 1 36 36 LEU CA C 13 57.436 0.400 . 1 . . . . A 615 LEU CA . 34750 1 426 . 1 . 1 36 36 LEU CB C 13 41.832 0.400 . 1 . . . . A 615 LEU CB . 34750 1 427 . 1 . 1 36 36 LEU CG C 13 27.653 0.400 . 1 . . . . A 615 LEU CG . 34750 1 428 . 1 . 1 36 36 LEU CD1 C 13 25.292 0.400 . 2 . . . . A 615 LEU CD1 . 34750 1 429 . 1 . 1 36 36 LEU CD2 C 13 24.331 0.400 . 2 . . . . A 615 LEU CD2 . 34750 1 430 . 1 . 1 36 36 LEU N N 15 120.526 0.400 . 1 . . . . A 615 LEU N . 34750 1 431 . 1 . 1 37 37 TRP H H 1 8.171 0.020 . 1 . . . . A 616 TRP H . 34750 1 432 . 1 . 1 37 37 TRP HA H 1 4.223 0.020 . 1 . . . . A 616 TRP HA . 34750 1 433 . 1 . 1 37 37 TRP HB2 H 1 3.358 0.020 . 2 . . . . A 616 TRP HB2 . 34750 1 434 . 1 . 1 37 37 TRP HB3 H 1 3.290 0.020 . 2 . . . . A 616 TRP HB3 . 34750 1 435 . 1 . 1 37 37 TRP HD1 H 1 7.201 0.020 . 1 . . . . A 616 TRP HD1 . 34750 1 436 . 1 . 1 37 37 TRP HE1 H 1 10.298 0.020 . 1 . . . . A 616 TRP HE1 . 34750 1 437 . 1 . 1 37 37 TRP HE3 H 1 7.104 0.020 . 1 . . . . A 616 TRP HE3 . 34750 1 438 . 1 . 1 37 37 TRP HZ2 H 1 7.500 0.020 . 1 . . . . A 616 TRP HZ2 . 34750 1 439 . 1 . 1 37 37 TRP HZ3 H 1 6.989 0.020 . 1 . . . . A 616 TRP HZ3 . 34750 1 440 . 1 . 1 37 37 TRP HH2 H 1 7.164 0.020 . 1 . . . . A 616 TRP HH2 . 34750 1 441 . 1 . 1 37 37 TRP C C 13 178.085 0.400 . 1 . . . . A 616 TRP C . 34750 1 442 . 1 . 1 37 37 TRP CA C 13 61.131 0.400 . 1 . . . . A 616 TRP CA . 34750 1 443 . 1 . 1 37 37 TRP CB C 13 28.867 0.400 . 1 . . . . A 616 TRP CB . 34750 1 444 . 1 . 1 37 37 TRP CD1 C 13 127.551 0.400 . 1 . . . . A 616 TRP CD1 . 34750 1 445 . 1 . 1 37 37 TRP CE3 C 13 120.540 0.400 . 1 . . . . A 616 TRP CE3 . 34750 1 446 . 1 . 1 37 37 TRP CZ2 C 13 115.058 0.400 . 1 . . . . A 616 TRP CZ2 . 34750 1 447 . 1 . 1 37 37 TRP CZ3 C 13 122.066 0.400 . 1 . . . . A 616 TRP CZ3 . 34750 1 448 . 1 . 1 37 37 TRP CH2 C 13 124.456 0.400 . 1 . . . . A 616 TRP CH2 . 34750 1 449 . 1 . 1 37 37 TRP N N 15 120.364 0.400 . 1 . . . . A 616 TRP N . 34750 1 450 . 1 . 1 37 37 TRP NE1 N 15 130.259 0.400 . 1 . . . . A 616 TRP NE1 . 34750 1 451 . 1 . 1 38 38 TYR H H 1 7.378 0.020 . 1 . . . . A 617 TYR H . 34750 1 452 . 1 . 1 38 38 TYR HA H 1 4.014 0.020 . 1 . . . . A 617 TYR HA . 34750 1 453 . 1 . 1 38 38 TYR HB2 H 1 2.877 0.020 . 2 . . . . A 617 TYR HB2 . 34750 1 454 . 1 . 1 38 38 TYR HB3 H 1 2.720 0.020 . 2 . . . . A 617 TYR HB3 . 34750 1 455 . 1 . 1 38 38 TYR HD1 H 1 6.998 0.020 . 1 . . . . A 617 TYR HD1 . 34750 1 456 . 1 . 1 38 38 TYR HD2 H 1 6.998 0.020 . 1 . . . . A 617 TYR HD2 . 34750 1 457 . 1 . 1 38 38 TYR HE1 H 1 6.888 0.020 . 1 . . . . A 617 TYR HE1 . 34750 1 458 . 1 . 1 38 38 TYR HE2 H 1 6.888 0.020 . 1 . . . . A 617 TYR HE2 . 34750 1 459 . 1 . 1 38 38 TYR C C 13 177.981 0.400 . 1 . . . . A 617 TYR C . 34750 1 460 . 1 . 1 38 38 TYR CA C 13 61.253 0.400 . 1 . . . . A 617 TYR CA . 34750 1 461 . 1 . 1 38 38 TYR CB C 13 38.085 0.400 . 1 . . . . A 617 TYR CB . 34750 1 462 . 1 . 1 38 38 TYR CD1 C 13 132.926 0.400 . 3 . . . . A 617 TYR CD1 . 34750 1 463 . 1 . 1 38 38 TYR CE1 C 13 118.677 0.400 . 3 . . . . A 617 TYR CE1 . 34750 1 464 . 1 . 1 38 38 TYR N N 15 116.696 0.400 . 1 . . . . A 617 TYR N . 34750 1 465 . 1 . 1 39 39 MET H H 1 7.799 0.020 . 1 . . . . A 618 MET H . 34750 1 466 . 1 . 1 39 39 MET HA H 1 4.227 0.020 . 1 . . . . A 618 MET HA . 34750 1 467 . 1 . 1 39 39 MET HB2 H 1 2.078 0.020 . 2 . . . . A 618 MET HB2 . 34750 1 468 . 1 . 1 39 39 MET HB3 H 1 2.273 0.020 . 2 . . . . A 618 MET HB3 . 34750 1 469 . 1 . 1 39 39 MET HG2 H 1 2.691 0.020 . 2 . . . . A 618 MET HG2 . 34750 1 470 . 1 . 1 39 39 MET HG3 H 1 2.494 0.020 . 2 . . . . A 618 MET HG3 . 34750 1 471 . 1 . 1 39 39 MET C C 13 178.013 0.400 . 1 . . . . A 618 MET C . 34750 1 472 . 1 . 1 39 39 MET CA C 13 58.798 0.400 . 1 . . . . A 618 MET CA . 34750 1 473 . 1 . 1 39 39 MET CB C 13 32.682 0.400 . 1 . . . . A 618 MET CB . 34750 1 474 . 1 . 1 39 39 MET CG C 13 33.249 0.400 . 1 . . . . A 618 MET CG . 34750 1 475 . 1 . 1 39 39 MET N N 15 118.202 0.400 . 1 . . . . A 618 MET N . 34750 1 476 . 1 . 1 40 40 LYS H H 1 8.079 0.020 . 1 . . . . A 619 LYS H . 34750 1 477 . 1 . 1 40 40 LYS HA H 1 4.059 0.020 . 1 . . . . A 619 LYS HA . 34750 1 478 . 1 . 1 40 40 LYS HB2 H 1 1.932 0.020 . 2 . . . . A 619 LYS HB2 . 34750 1 479 . 1 . 1 40 40 LYS HB3 H 1 1.932 0.020 . 2 . . . . A 619 LYS HB3 . 34750 1 480 . 1 . 1 40 40 LYS HG2 H 1 1.607 0.020 . 2 . . . . A 619 LYS HG2 . 34750 1 481 . 1 . 1 40 40 LYS HG3 H 1 1.454 0.020 . 2 . . . . A 619 LYS HG3 . 34750 1 482 . 1 . 1 40 40 LYS HD2 H 1 1.690 0.020 . 2 . . . . A 619 LYS HD2 . 34750 1 483 . 1 . 1 40 40 LYS HD3 H 1 1.690 0.020 . 2 . . . . A 619 LYS HD3 . 34750 1 484 . 1 . 1 40 40 LYS HE2 H 1 2.958 0.020 . 2 . . . . A 619 LYS HE2 . 34750 1 485 . 1 . 1 40 40 LYS HE3 H 1 2.958 0.020 . 2 . . . . A 619 LYS HE3 . 34750 1 486 . 1 . 1 40 40 LYS C C 13 179.446 0.400 . 1 . . . . A 619 LYS C . 34750 1 487 . 1 . 1 40 40 LYS CA C 13 60.251 0.400 . 1 . . . . A 619 LYS CA . 34750 1 488 . 1 . 1 40 40 LYS CB C 13 32.362 0.400 . 1 . . . . A 619 LYS CB . 34750 1 489 . 1 . 1 40 40 LYS CG C 13 25.806 0.400 . 1 . . . . A 619 LYS CG . 34750 1 490 . 1 . 1 40 40 LYS CD C 13 29.832 0.400 . 1 . . . . A 619 LYS CD . 34750 1 491 . 1 . 1 40 40 LYS CE C 13 42.241 0.400 . 1 . . . . A 619 LYS CE . 34750 1 492 . 1 . 1 40 40 LYS N N 15 119.142 0.400 . 1 . . . . A 619 LYS N . 34750 1 493 . 1 . 1 41 41 MET H H 1 7.856 0.020 . 1 . . . . A 620 MET H . 34750 1 494 . 1 . 1 41 41 MET HA H 1 4.222 0.020 . 1 . . . . A 620 MET HA . 34750 1 495 . 1 . 1 41 41 MET HB2 H 1 1.929 0.020 . 2 . . . . A 620 MET HB2 . 34750 1 496 . 1 . 1 41 41 MET HB3 H 1 1.875 0.020 . 2 . . . . A 620 MET HB3 . 34750 1 497 . 1 . 1 41 41 MET HG2 H 1 2.192 0.020 . 2 . . . . A 620 MET HG2 . 34750 1 498 . 1 . 1 41 41 MET HG3 H 1 2.122 0.020 . 2 . . . . A 620 MET HG3 . 34750 1 499 . 1 . 1 41 41 MET C C 13 178.480 0.400 . 1 . . . . A 620 MET C . 34750 1 500 . 1 . 1 41 41 MET CA C 13 58.339 0.400 . 1 . . . . A 620 MET CA . 34750 1 501 . 1 . 1 41 41 MET CB C 13 32.623 0.400 . 1 . . . . A 620 MET CB . 34750 1 502 . 1 . 1 41 41 MET CG C 13 32.027 0.400 . 1 . . . . A 620 MET CG . 34750 1 503 . 1 . 1 41 41 MET N N 15 118.743 0.400 . 1 . . . . A 620 MET N . 34750 1 504 . 1 . 1 42 42 MET H H 1 8.077 0.020 . 1 . . . . A 621 MET H . 34750 1 505 . 1 . 1 42 42 MET HA H 1 4.239 0.020 . 1 . . . . A 621 MET HA . 34750 1 506 . 1 . 1 42 42 MET HB2 H 1 2.269 0.020 . 2 . . . . A 621 MET HB2 . 34750 1 507 . 1 . 1 42 42 MET HB3 H 1 2.215 0.020 . 2 . . . . A 621 MET HB3 . 34750 1 508 . 1 . 1 42 42 MET HG2 H 1 2.502 0.020 . 2 . . . . A 621 MET HG2 . 34750 1 509 . 1 . 1 42 42 MET HG3 H 1 2.688 0.020 . 2 . . . . A 621 MET HG3 . 34750 1 510 . 1 . 1 42 42 MET C C 13 177.784 0.400 . 1 . . . . A 621 MET C . 34750 1 511 . 1 . 1 42 42 MET CA C 13 59.124 0.400 . 1 . . . . A 621 MET CA . 34750 1 512 . 1 . 1 42 42 MET CB C 13 33.026 0.400 . 1 . . . . A 621 MET CB . 34750 1 513 . 1 . 1 42 42 MET CG C 13 32.960 0.400 . 1 . . . . A 621 MET CG . 34750 1 514 . 1 . 1 42 42 MET N N 15 119.053 0.400 . 1 . . . . A 621 MET N . 34750 1 515 . 1 . 1 43 43 TRP H H 1 8.399 0.020 . 1 . . . . A 622 TRP H . 34750 1 516 . 1 . 1 43 43 TRP HA H 1 4.495 0.020 . 1 . . . . A 622 TRP HA . 34750 1 517 . 1 . 1 43 43 TRP HB2 H 1 3.475 0.020 . 2 . . . . A 622 TRP HB2 . 34750 1 518 . 1 . 1 43 43 TRP HB3 H 1 3.345 0.020 . 2 . . . . A 622 TRP HB3 . 34750 1 519 . 1 . 1 43 43 TRP HD1 H 1 7.233 0.020 . 1 . . . . A 622 TRP HD1 . 34750 1 520 . 1 . 1 43 43 TRP HE1 H 1 10.181 0.020 . 1 . . . . A 622 TRP HE1 . 34750 1 521 . 1 . 1 43 43 TRP HE3 H 1 7.497 0.020 . 1 . . . . A 622 TRP HE3 . 34750 1 522 . 1 . 1 43 43 TRP HZ2 H 1 7.449 0.020 . 1 . . . . A 622 TRP HZ2 . 34750 1 523 . 1 . 1 43 43 TRP HZ3 H 1 6.945 0.020 . 1 . . . . A 622 TRP HZ3 . 34750 1 524 . 1 . 1 43 43 TRP HH2 H 1 7.101 0.020 . 1 . . . . A 622 TRP HH2 . 34750 1 525 . 1 . 1 43 43 TRP C C 13 177.659 0.400 . 1 . . . . A 622 TRP C . 34750 1 526 . 1 . 1 43 43 TRP CA C 13 60.339 0.400 . 1 . . . . A 622 TRP CA . 34750 1 527 . 1 . 1 43 43 TRP CB C 13 30.024 0.400 . 1 . . . . A 622 TRP CB . 34750 1 528 . 1 . 1 43 43 TRP CD1 C 13 127.518 0.400 . 1 . . . . A 622 TRP CD1 . 34750 1 529 . 1 . 1 43 43 TRP CE3 C 13 120.568 0.400 . 1 . . . . A 622 TRP CE3 . 34750 1 530 . 1 . 1 43 43 TRP CZ2 C 13 114.963 0.400 . 1 . . . . A 622 TRP CZ2 . 34750 1 531 . 1 . 1 43 43 TRP CZ3 C 13 121.224 0.400 . 1 . . . . A 622 TRP CZ3 . 34750 1 532 . 1 . 1 43 43 TRP CH2 C 13 124.058 0.400 . 1 . . . . A 622 TRP CH2 . 34750 1 533 . 1 . 1 43 43 TRP N N 15 119.565 0.400 . 1 . . . . A 622 TRP N . 34750 1 534 . 1 . 1 43 43 TRP NE1 N 15 129.080 0.400 . 1 . . . . A 622 TRP NE1 . 34750 1 535 . 1 . 1 44 44 ALA H H 1 8.072 0.020 . 1 . . . . A 623 ALA H . 34750 1 536 . 1 . 1 44 44 ALA HA H 1 4.018 0.020 . 1 . . . . A 623 ALA HA . 34750 1 537 . 1 . 1 44 44 ALA HB1 H 1 1.579 0.020 . 1 . . . . A 623 ALA HB1 . 34750 1 538 . 1 . 1 44 44 ALA HB2 H 1 1.579 0.020 . 1 . . . . A 623 ALA HB2 . 34750 1 539 . 1 . 1 44 44 ALA HB3 H 1 1.579 0.020 . 1 . . . . A 623 ALA HB3 . 34750 1 540 . 1 . 1 44 44 ALA C C 13 180.475 0.400 . 1 . . . . A 623 ALA C . 34750 1 541 . 1 . 1 44 44 ALA CA C 13 55.205 0.400 . 1 . . . . A 623 ALA CA . 34750 1 542 . 1 . 1 44 44 ALA CB C 13 18.274 0.400 . 1 . . . . A 623 ALA CB . 34750 1 543 . 1 . 1 44 44 ALA N N 15 119.845 0.400 . 1 . . . . A 623 ALA N . 34750 1 544 . 1 . 1 45 45 TRP H H 1 8.082 0.020 . 1 . . . . A 624 TRP H . 34750 1 545 . 1 . 1 45 45 TRP HA H 1 4.300 0.020 . 1 . . . . A 624 TRP HA . 34750 1 546 . 1 . 1 45 45 TRP HB2 H 1 3.574 0.020 . 2 . . . . A 624 TRP HB2 . 34750 1 547 . 1 . 1 45 45 TRP HB3 H 1 3.368 0.020 . 2 . . . . A 624 TRP HB3 . 34750 1 548 . 1 . 1 45 45 TRP HD1 H 1 7.290 0.020 . 1 . . . . A 624 TRP HD1 . 34750 1 549 . 1 . 1 45 45 TRP HE1 H 1 10.275 0.020 . 1 . . . . A 624 TRP HE1 . 34750 1 550 . 1 . 1 45 45 TRP HE3 H 1 7.544 0.020 . 1 . . . . A 624 TRP HE3 . 34750 1 551 . 1 . 1 45 45 TRP HZ2 H 1 7.478 0.020 . 1 . . . . A 624 TRP HZ2 . 34750 1 552 . 1 . 1 45 45 TRP HZ3 H 1 6.927 0.020 . 1 . . . . A 624 TRP HZ3 . 34750 1 553 . 1 . 1 45 45 TRP HH2 H 1 7.084 0.020 . 1 . . . . A 624 TRP HH2 . 34750 1 554 . 1 . 1 45 45 TRP C C 13 178.137 0.400 . 1 . . . . A 624 TRP C . 34750 1 555 . 1 . 1 45 45 TRP CA C 13 60.856 0.400 . 1 . . . . A 624 TRP CA . 34750 1 556 . 1 . 1 45 45 TRP CB C 13 29.088 0.400 . 1 . . . . A 624 TRP CB . 34750 1 557 . 1 . 1 45 45 TRP CD1 C 13 127.022 0.400 . 1 . . . . A 624 TRP CD1 . 34750 1 558 . 1 . 1 45 45 TRP CE3 C 13 120.643 0.400 . 1 . . . . A 624 TRP CE3 . 34750 1 559 . 1 . 1 45 45 TRP CZ2 C 13 114.562 0.400 . 1 . . . . A 624 TRP CZ2 . 34750 1 560 . 1 . 1 45 45 TRP CZ3 C 13 121.323 0.400 . 1 . . . . A 624 TRP CZ3 . 34750 1 561 . 1 . 1 45 45 TRP CH2 C 13 123.861 0.400 . 1 . . . . A 624 TRP CH2 . 34750 1 562 . 1 . 1 45 45 TRP N N 15 119.669 0.400 . 1 . . . . A 624 TRP N . 34750 1 563 . 1 . 1 45 45 TRP NE1 N 15 129.608 0.400 . 1 . . . . A 624 TRP NE1 . 34750 1 564 . 1 . 1 46 46 LEU H H 1 8.109 0.020 . 1 . . . . A 625 LEU H . 34750 1 565 . 1 . 1 46 46 LEU HA H 1 3.719 0.020 . 1 . . . . A 625 LEU HA . 34750 1 566 . 1 . 1 46 46 LEU HB2 H 1 1.429 0.020 . 2 . . . . A 625 LEU HB2 . 34750 1 567 . 1 . 1 46 46 LEU HB3 H 1 1.825 0.020 . 2 . . . . A 625 LEU HB3 . 34750 1 568 . 1 . 1 46 46 LEU HG H 1 1.958 0.020 . 1 . . . . A 625 LEU HG . 34750 1 569 . 1 . 1 46 46 LEU HD11 H 1 0.934 0.020 . 2 . . . . A 625 LEU HD11 . 34750 1 570 . 1 . 1 46 46 LEU HD12 H 1 0.934 0.020 . 2 . . . . A 625 LEU HD12 . 34750 1 571 . 1 . 1 46 46 LEU HD13 H 1 0.934 0.020 . 2 . . . . A 625 LEU HD13 . 34750 1 572 . 1 . 1 46 46 LEU HD21 H 1 0.862 0.020 . 2 . . . . A 625 LEU HD21 . 34750 1 573 . 1 . 1 46 46 LEU HD22 H 1 0.862 0.020 . 2 . . . . A 625 LEU HD22 . 34750 1 574 . 1 . 1 46 46 LEU HD23 H 1 0.862 0.020 . 2 . . . . A 625 LEU HD23 . 34750 1 575 . 1 . 1 46 46 LEU C C 13 178.407 0.400 . 1 . . . . A 625 LEU C . 34750 1 576 . 1 . 1 46 46 LEU CA C 13 57.456 0.400 . 1 . . . . A 625 LEU CA . 34750 1 577 . 1 . 1 46 46 LEU CB C 13 42.425 0.400 . 1 . . . . A 625 LEU CB . 34750 1 578 . 1 . 1 46 46 LEU CG C 13 27.214 0.400 . 1 . . . . A 625 LEU CG . 34750 1 579 . 1 . 1 46 46 LEU CD1 C 13 25.828 0.400 . 2 . . . . A 625 LEU CD1 . 34750 1 580 . 1 . 1 46 46 LEU CD2 C 13 24.212 0.400 . 2 . . . . A 625 LEU CD2 . 34750 1 581 . 1 . 1 46 46 LEU N N 15 118.144 0.400 . 1 . . . . A 625 LEU N . 34750 1 582 . 1 . 1 47 47 GLN H H 1 7.703 0.020 . 1 . . . . A 626 GLN H . 34750 1 583 . 1 . 1 47 47 GLN HA H 1 3.889 0.020 . 1 . . . . A 626 GLN HA . 34750 1 584 . 1 . 1 47 47 GLN HB2 H 1 1.917 0.020 . 2 . . . . A 626 GLN HB2 . 34750 1 585 . 1 . 1 47 47 GLN HB3 H 1 1.748 0.020 . 2 . . . . A 626 GLN HB3 . 34750 1 586 . 1 . 1 47 47 GLN HG2 H 1 1.890 0.020 . 2 . . . . A 626 GLN HG2 . 34750 1 587 . 1 . 1 47 47 GLN HG3 H 1 1.823 0.020 . 2 . . . . A 626 GLN HG3 . 34750 1 588 . 1 . 1 47 47 GLN C C 13 176.641 0.400 . 1 . . . . A 626 GLN C . 34750 1 589 . 1 . 1 47 47 GLN CA C 13 56.803 0.400 . 1 . . . . A 626 GLN CA . 34750 1 590 . 1 . 1 47 47 GLN CB C 13 29.251 0.400 . 1 . . . . A 626 GLN CB . 34750 1 591 . 1 . 1 47 47 GLN CG C 13 33.740 0.400 . 1 . . . . A 626 GLN CG . 34750 1 592 . 1 . 1 47 47 GLN N N 15 115.028 0.400 . 1 . . . . A 626 GLN N . 34750 1 593 . 1 . 1 48 48 ALA H H 1 7.386 0.020 . 1 . . . . A 627 ALA H . 34750 1 594 . 1 . 1 48 48 ALA HA H 1 4.196 0.020 . 1 . . . . A 627 ALA HA . 34750 1 595 . 1 . 1 48 48 ALA HB1 H 1 1.384 0.020 . 1 . . . . A 627 ALA HB1 . 34750 1 596 . 1 . 1 48 48 ALA HB2 H 1 1.384 0.020 . 1 . . . . A 627 ALA HB2 . 34750 1 597 . 1 . 1 48 48 ALA HB3 H 1 1.384 0.020 . 1 . . . . A 627 ALA HB3 . 34750 1 598 . 1 . 1 48 48 ALA C C 13 177.659 0.400 . 1 . . . . A 627 ALA C . 34750 1 599 . 1 . 1 48 48 ALA CA C 13 53.016 0.400 . 1 . . . . A 627 ALA CA . 34750 1 600 . 1 . 1 48 48 ALA CB C 13 19.002 0.400 . 1 . . . . A 627 ALA CB . 34750 1 601 . 1 . 1 48 48 ALA N N 15 121.528 0.400 . 1 . . . . A 627 ALA N . 34750 1 602 . 1 . 1 49 49 LYS H H 1 7.697 0.020 . 1 . . . . A 628 LYS H . 34750 1 603 . 1 . 1 49 49 LYS HA H 1 4.198 0.020 . 1 . . . . A 628 LYS HA . 34750 1 604 . 1 . 1 49 49 LYS HB2 H 1 1.766 0.020 . 2 . . . . A 628 LYS HB2 . 34750 1 605 . 1 . 1 49 49 LYS HB3 H 1 1.619 0.020 . 2 . . . . A 628 LYS HB3 . 34750 1 606 . 1 . 1 49 49 LYS HG2 H 1 1.280 0.020 . 2 . . . . A 628 LYS HG2 . 34750 1 607 . 1 . 1 49 49 LYS HG3 H 1 1.232 0.020 . 2 . . . . A 628 LYS HG3 . 34750 1 608 . 1 . 1 49 49 LYS HD2 H 1 1.497 0.020 . 2 . . . . A 628 LYS HD2 . 34750 1 609 . 1 . 1 49 49 LYS HD3 H 1 1.497 0.020 . 2 . . . . A 628 LYS HD3 . 34750 1 610 . 1 . 1 49 49 LYS HE2 H 1 2.859 0.020 . 2 . . . . A 628 LYS HE2 . 34750 1 611 . 1 . 1 49 49 LYS HE3 H 1 2.744 0.020 . 2 . . . . A 628 LYS HE3 . 34750 1 612 . 1 . 1 49 49 LYS C C 13 175.685 0.400 . 1 . . . . A 628 LYS C . 34750 1 613 . 1 . 1 49 49 LYS CA C 13 56.071 0.400 . 1 . . . . A 628 LYS CA . 34750 1 614 . 1 . 1 49 49 LYS CB C 13 32.605 0.400 . 1 . . . . A 628 LYS CB . 34750 1 615 . 1 . 1 49 49 LYS CG C 13 24.370 0.400 . 1 . . . . A 628 LYS CG . 34750 1 616 . 1 . 1 49 49 LYS CD C 13 28.822 0.400 . 1 . . . . A 628 LYS CD . 34750 1 617 . 1 . 1 49 49 LYS CE C 13 42.268 0.400 . 1 . . . . A 628 LYS CE . 34750 1 618 . 1 . 1 49 49 LYS N N 15 119.357 0.400 . 1 . . . . A 628 LYS N . 34750 1 619 . 1 . 1 50 50 ARG H H 1 7.544 0.020 . 1 . . . . A 629 ARG H . 34750 1 620 . 1 . 1 50 50 ARG HA H 1 4.116 0.020 . 1 . . . . A 629 ARG HA . 34750 1 621 . 1 . 1 50 50 ARG HB2 H 1 1.828 0.020 . 2 . . . . A 629 ARG HB2 . 34750 1 622 . 1 . 1 50 50 ARG HB3 H 1 1.685 0.020 . 2 . . . . A 629 ARG HB3 . 34750 1 623 . 1 . 1 50 50 ARG HG2 H 1 1.583 0.020 . 2 . . . . A 629 ARG HG2 . 34750 1 624 . 1 . 1 50 50 ARG HG3 H 1 1.583 0.020 . 2 . . . . A 629 ARG HG3 . 34750 1 625 . 1 . 1 50 50 ARG HD2 H 1 3.147 0.020 . 2 . . . . A 629 ARG HD2 . 34750 1 626 . 1 . 1 50 50 ARG HD3 H 1 3.147 0.020 . 2 . . . . A 629 ARG HD3 . 34750 1 627 . 1 . 1 50 50 ARG CA C 13 57.691 0.400 . 1 . . . . A 629 ARG CA . 34750 1 628 . 1 . 1 50 50 ARG CB C 13 31.804 0.400 . 1 . . . . A 629 ARG CB . 34750 1 629 . 1 . 1 50 50 ARG CG C 13 27.490 0.400 . 1 . . . . A 629 ARG CG . 34750 1 630 . 1 . 1 50 50 ARG CD C 13 43.745 0.400 . 1 . . . . A 629 ARG CD . 34750 1 631 . 1 . 1 50 50 ARG N N 15 126.740 0.400 . 1 . . . . A 629 ARG N . 34750 1 stop_ save_