data_27036 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27036 _Entry.Title ; PR-R7 from staphylocoagulase of S. aureus Newman D2 Tager 104 strain ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2017-02-17 _Entry.Accession_date 2017-02-17 _Entry.Last_release_date 2017-02-20 _Entry.Original_release_date 2017-02-20 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . 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 Markus Voehler . W. . . 27036 2 Paul Bock . E. . . 27036 3 Ashoka 'Maddur Appajaiah' . . . . 27036 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Center for Structural Biology, Vanderbilt University' . 27036 2 . 'Department of Pathology, Microbiology and Immunology, Vanderbilt University' . 27036 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27036 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 273 27036 '15N chemical shifts' 74 27036 '1H chemical shifts' 392 27036 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2018-02-06 2017-02-17 update BMRB 'update entry citation' 27036 1 . . 2017-09-15 2017-02-17 original author 'original release' 27036 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 27036 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 28819722 _Citation.Full_citation . _Citation.Title ; Carbon and amide detect backbone assignment methods of a novel repeat protein from the staphylocoagulase in S. aureus ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biomol. NMR Assign.' _Citation.Journal_name_full 'Biomolecular NMR assignments' _Citation.Journal_volume 11 _Citation.Journal_issue 2 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1874-270X _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 243 _Citation.Page_last 249 _Citation.Year 2017 _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 Markus Voehler M. . . . 27036 1 2 'Maddur Appajaiah' Ashoka M. A. . . 27036 1 3 Jens Meiler J. . . . 27036 1 4 Paul Bock P. E. . . 27036 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Bacterial endocarditis' 27036 1 'Direct detect carbon' 27036 1 NMR 27036 1 'backbone assignment' 27036 1 cloting 27036 1 'intrinsically disordered protein (IDP)' 27036 1 staphylocoagulase 27036 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27036 _Assembly.ID 1 _Assembly.Name 'prr7 dissordered protein' _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 8886 _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 'prr7 dissordered protein' 1 $PR-R7 A . yes 'intrinsically disordered' no no . . . 27036 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_PR-R7 _Entity.Sf_category entity _Entity.Sf_framecode PR-R7 _Entity.Entry_ID 27036 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name PR-R7 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; SETTEASHYPARPQFNKTPK YVKYRDAGTGIREYNDGTFG YEARPTYKKPSETNAYNVTT HADGTATYGSRVTKC ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 75 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'combination of two C-terminal staphylocoagulase repeats' _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . SER . 27036 1 2 . GLU . 27036 1 3 . THR . 27036 1 4 . THR . 27036 1 5 . GLU . 27036 1 6 . ALA . 27036 1 7 . SER . 27036 1 8 . HIS . 27036 1 9 . TYR . 27036 1 10 . PRO . 27036 1 11 . ALA . 27036 1 12 . ARG . 27036 1 13 . PRO . 27036 1 14 . GLN . 27036 1 15 . PHE . 27036 1 16 . ASN . 27036 1 17 . LYS . 27036 1 18 . THR . 27036 1 19 . PRO . 27036 1 20 . LYS . 27036 1 21 . TYR . 27036 1 22 . VAL . 27036 1 23 . LYS . 27036 1 24 . TYR . 27036 1 25 . ARG . 27036 1 26 . ASP . 27036 1 27 . ALA . 27036 1 28 . GLY . 27036 1 29 . THR . 27036 1 30 . GLY . 27036 1 31 . ILE . 27036 1 32 . ARG . 27036 1 33 . GLU . 27036 1 34 . TYR . 27036 1 35 . ASN . 27036 1 36 . ASP . 27036 1 37 . GLY . 27036 1 38 . THR . 27036 1 39 . PHE . 27036 1 40 . GLY . 27036 1 41 . TYR . 27036 1 42 . GLU . 27036 1 43 . ALA . 27036 1 44 . ARG . 27036 1 45 . PRO . 27036 1 46 . THR . 27036 1 47 . TYR . 27036 1 48 . LYS . 27036 1 49 . LYS . 27036 1 50 . PRO . 27036 1 51 . SER . 27036 1 52 . GLU . 27036 1 53 . THR . 27036 1 54 . ASN . 27036 1 55 . ALA . 27036 1 56 . TYR . 27036 1 57 . ASN . 27036 1 58 . VAL . 27036 1 59 . THR . 27036 1 60 . THR . 27036 1 61 . HIS . 27036 1 62 . ALA . 27036 1 63 . ASP . 27036 1 64 . GLY . 27036 1 65 . THR . 27036 1 66 . ALA . 27036 1 67 . THR . 27036 1 68 . TYR . 27036 1 69 . GLY . 27036 1 70 . SER . 27036 1 71 . ARG . 27036 1 72 . VAL . 27036 1 73 . THR . 27036 1 74 . LYS . 27036 1 75 . CYS . 27036 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . SER 1 1 27036 1 . GLU 2 2 27036 1 . THR 3 3 27036 1 . THR 4 4 27036 1 . GLU 5 5 27036 1 . ALA 6 6 27036 1 . SER 7 7 27036 1 . HIS 8 8 27036 1 . TYR 9 9 27036 1 . PRO 10 10 27036 1 . ALA 11 11 27036 1 . ARG 12 12 27036 1 . PRO 13 13 27036 1 . GLN 14 14 27036 1 . PHE 15 15 27036 1 . ASN 16 16 27036 1 . LYS 17 17 27036 1 . THR 18 18 27036 1 . PRO 19 19 27036 1 . LYS 20 20 27036 1 . TYR 21 21 27036 1 . VAL 22 22 27036 1 . LYS 23 23 27036 1 . TYR 24 24 27036 1 . ARG 25 25 27036 1 . ASP 26 26 27036 1 . ALA 27 27 27036 1 . GLY 28 28 27036 1 . THR 29 29 27036 1 . GLY 30 30 27036 1 . ILE 31 31 27036 1 . ARG 32 32 27036 1 . GLU 33 33 27036 1 . TYR 34 34 27036 1 . ASN 35 35 27036 1 . ASP 36 36 27036 1 . GLY 37 37 27036 1 . THR 38 38 27036 1 . PHE 39 39 27036 1 . GLY 40 40 27036 1 . TYR 41 41 27036 1 . GLU 42 42 27036 1 . ALA 43 43 27036 1 . ARG 44 44 27036 1 . PRO 45 45 27036 1 . THR 46 46 27036 1 . TYR 47 47 27036 1 . LYS 48 48 27036 1 . LYS 49 49 27036 1 . PRO 50 50 27036 1 . SER 51 51 27036 1 . GLU 52 52 27036 1 . THR 53 53 27036 1 . ASN 54 54 27036 1 . ALA 55 55 27036 1 . TYR 56 56 27036 1 . ASN 57 57 27036 1 . VAL 58 58 27036 1 . THR 59 59 27036 1 . THR 60 60 27036 1 . HIS 61 61 27036 1 . ALA 62 62 27036 1 . ASP 63 63 27036 1 . GLY 64 64 27036 1 . THR 65 65 27036 1 . ALA 66 66 27036 1 . THR 67 67 27036 1 . TYR 68 68 27036 1 . GLY 69 69 27036 1 . SER 70 70 27036 1 . ARG 71 71 27036 1 . VAL 72 72 27036 1 . THR 73 73 27036 1 . LYS 74 74 27036 1 . CYS 75 75 27036 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 27036 _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 $PR-R7 . 1280 organism . 'Staphylococcus aureus' 'Staphylococcus aureus' . . Bacteria . Staphylococcus aureus 'Newman D2 Tager 104' . . . . . . . . . . . 'Genbank AY225090.2' 27036 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 27036 _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 $PR-R7 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pET30b(+) . . . 27036 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27036 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 350ul protein solution in 4mm tube with H2O inside 5mm tube filled with 200ul D2O ; _Sample.Aggregate_sample_number . _Sample.Solvent_system H2O _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 PR-R7 '[U-100% 13C; U-100% 15N]' . . 1 $PR-R7 . . 1 . . mM . . . . 27036 1 2 'potassium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 27036 1 3 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 27036 1 4 FPR-CK 'natural abundance' . . . . . . 100 . . uM . . . . 27036 1 5 FFR-CK 'natural abundance' . . . . . . 100 . . uM . . . . 27036 1 6 DSS 'natural abundance' . . . . . . 500 . . uM . . . . 27036 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 27036 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details '250ul protein in 3mm tube' _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 PRR7 '[U-100% 13C; U-100% 15N]' . . 1 $PR-R7 . . 1 . . mM . . . . 27036 2 2 'potassium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 27036 2 3 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 27036 2 4 FPR-CK 'natural abundance' . . . . . . 100 . . uM . . . . 27036 2 5 FFR-CK 'natural abundance' . . . . . . 100 . . uM . . . . 27036 2 6 DSS 'natural abundance' . . . . . . 500 . . uM . . . . 27036 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 27036 _Sample_condition_list.ID 2 _Sample_condition_list.Details 'Use 3mm tube due to high ionic strength.' loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 170 . mM 27036 2 pH 7.0 . pH 27036 2 pressure 1 . atm 27036 2 temperature 298 . K 27036 2 stop_ save_ save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 27036 _Sample_condition_list.ID 1 _Sample_condition_list.Details ; Use 4mm tube due to high ionic strength. D2O in outer tube regents N-D exchange on sample ; loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 170 . mM 27036 1 pH 7.0 . pH 27036 1 pressure 1 . atm 27036 1 temperature 298 . K 27036 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 27036 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version '3.2 pl6' _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 27036 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 27036 1 processing 27036 1 stop_ save_ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 27036 _Software.ID 2 _Software.Type . _Software.Name NMRView _Software.Version 9.1b35 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, One Moon Scientific' . . 27036 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 27036 2 'data analysis' 27036 2 'peak picking' 27036 2 stop_ save_ save_TALOS _Software.Sf_category software _Software.Sf_framecode TALOS _Software.Entry_ID 27036 _Software.ID 3 _Software.Type . _Software.Name TALOS _Software.Version '3.80F1 Rev 2012.080.14.41' _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Cornilescu, Delaglio and Bax' . . 27036 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 27036 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 27036 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details '5mm CPQCI' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 27036 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details '5mm CPTCI' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 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 27036 _NMR_spectrometer_list.ID 1 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 spectrometer_1 Bruker Avance . 600 '5mm CPQCI' . . 27036 1 2 spectrometer_2 Bruker Avance . 900 '5mm CPTCI' . . 27036 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 27036 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_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.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27036 1 2 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27036 1 3 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27036 1 4 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27036 1 5 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27036 1 6 '3D HN(CA)CO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27036 1 7 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27036 1 8 '3D H(CCO)NH' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27036 1 9 '3D (H)CCONH' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27036 1 10 '3D HNCO' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 27036 1 11 '2D CON' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 27036 1 12 '3D hnCOcaNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 27036 1 13 '3D hNcocaNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 27036 1 14 '3D hacacoNcaNCO' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 27036 1 15 '3D hacaCOncaNCO' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 27036 1 16 '1D proton' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 27036 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 27036 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 27036 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 27036 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 27036 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 27036 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_2 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_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' . . . 27036 1 2 '3D HNCO' . . . 27036 1 3 '3D HNCA' . . . 27036 1 4 '3D HNCACB' . . . 27036 1 5 '3D HN(CO)CA' . . . 27036 1 6 '3D HN(CA)CO' . . . 27036 1 7 '3D CBCA(CO)NH' . . . 27036 1 8 '3D H(CCO)NH' . . . 27036 1 9 '3D (H)CCONH' . . . 27036 1 10 '3D HNCO' . . . 27036 1 11 '2D CON' . . . 27036 1 12 '3D hnCOcaNCO' . . . 27036 1 13 '3D hNcocaNCO' . . . 27036 1 14 '3D hacacoNcaNCO' . . . 27036 1 15 '3D hacaCOncaNCO' . . . 27036 1 16 '1D proton' . . . 27036 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 SER HA H 1 4.4724 0.0000 . 1 . . . . . 1 SER HA . 27036 1 2 . 1 1 1 1 SER HB2 H 1 4.00844 0.0000 . 2 . . 41818 . . 1 SER HB2 . 27036 1 3 . 1 1 1 1 SER HB3 H 1 4.00844 0.0000 . 2 . . 41818 . . 1 SER HB3 . 27036 1 4 . 1 1 1 1 SER C C 13 173.7433 0.0000 . 1 . . 49562 . . 1 SER C . 27036 1 5 . 1 1 1 1 SER CA C 13 55.8662 0.0000 . 1 . . 49547 . . 1 SER CA . 27036 1 6 . 1 1 2 2 GLU H H 1 8.0902 0.0000 . 1 . . -1 . . 2 GLU H . 27036 1 7 . 1 1 2 2 GLU HA H 1 4.3210 0.0000 . 1 . . 40924 . . 2 GLU HA . 27036 1 8 . 1 1 2 2 GLU HB2 H 1 1.8500 0.0000 . 2 . . 40933 . . 2 GLU HB2 . 27036 1 9 . 1 1 2 2 GLU HB3 H 1 1.9980 0.0000 . 2 . . 40930 . . 2 GLU HB3 . 27036 1 10 . 1 1 2 2 GLU HG2 H 1 2.1850 0.0000 . 2 . . 40927 . . 2 GLU HG2 . 27036 1 11 . 1 1 2 2 GLU HG3 H 1 2.1850 0.0000 . 2 . . 40927 . . 2 GLU HG3 . 27036 1 12 . 1 1 2 2 GLU C C 13 176.7938 0.0000 . 1 . . . . . 2 GLU C . 27036 1 13 . 1 1 2 2 GLU CA C 13 56.6197 0.0000 . 1 . . 49553 . . 2 GLU CA . 27036 1 14 . 1 1 2 2 GLU CB C 13 30.4174 0.0000 . 1 . . . . . 2 GLU CB . 27036 1 15 . 1 1 2 2 GLU CG C 13 36.2583 0.0000 . 1 . . . . . 2 GLU CG . 27036 1 16 . 1 1 2 2 GLU N N 15 122.2376 0.0000 . 1 . . 49546 . . 2 GLU N . 27036 1 17 . 1 1 3 3 THR H H 1 8.3725 0.0000 . 1 . . 48530 . . 3 THR H . 27036 1 18 . 1 1 3 3 THR HA H 1 4.3071 0.0000 . 1 . . . . . 3 THR HA . 27036 1 19 . 1 1 3 3 THR HB H 1 4.1291 0.0000 . 1 . . . . . 3 THR HB . 27036 1 20 . 1 1 3 3 THR HG21 H 1 1.0907 0.0000 . 1 . . . . . 3 THR HG21 . 27036 1 21 . 1 1 3 3 THR HG22 H 1 1.0907 0.0000 . 1 . . . . . 3 THR HG21 . 27036 1 22 . 1 1 3 3 THR HG23 H 1 1.0907 0.0000 . 1 . . . . . 3 THR HG21 . 27036 1 23 . 1 1 3 3 THR C C 13 174.8774 0.0000 . 1 . . 49782 . . 3 THR C . 27036 1 24 . 1 1 3 3 THR CA C 13 62.0304 0.0000 . 1 . . 49775 . . 3 THR CA . 27036 1 25 . 1 1 3 3 THR CB C 13 69.8501 0.0000 . 1 . . 49777 . . 3 THR CB . 27036 1 26 . 1 1 3 3 THR CG2 C 13 21.6080 0.0000 . 1 . . . . . 3 THR CG2 . 27036 1 27 . 1 1 3 3 THR N N 15 115.1736 0.0000 . 1 . . 48531 . . 3 THR N . 27036 1 28 . 1 1 4 4 THR H H 1 8.2112 0.0000 . 1 . . 27215 . . 4 THR H . 27036 1 29 . 1 1 4 4 THR HA H 1 4.2385 0.0000 . 1 . . . . . 4 THR HA . 27036 1 30 . 1 1 4 4 THR HB H 1 4.1298 0.0000 . 1 . . . . . 4 THR HB . 27036 1 31 . 1 1 4 4 THR HG21 H 1 1.0812 0.0000 . 1 . . . . . 4 THR HG21 . 27036 1 32 . 1 1 4 4 THR HG22 H 1 1.0812 0.0000 . 1 . . . . . 4 THR HG21 . 27036 1 33 . 1 1 4 4 THR HG23 H 1 1.0812 0.0000 . 1 . . . . . 4 THR HG21 . 27036 1 34 . 1 1 4 4 THR C C 13 174.7413 0.0000 . 1 . . 49752 . . 4 THR C . 27036 1 35 . 1 1 4 4 THR CA C 13 62.0977 0.0000 . 1 . . 49744 . . 4 THR CA . 27036 1 36 . 1 1 4 4 THR CB C 13 69.8830 0.0000 . 1 . . 49740 . . 4 THR CB . 27036 1 37 . 1 1 4 4 THR CG2 C 13 21.6437 0.0000 . 1 . . . . . 4 THR CG2 . 27036 1 38 . 1 1 4 4 THR N N 15 116.3513 0.0000 . 1 . . 27216 . . 4 THR N . 27036 1 39 . 1 1 5 5 GLU H H 1 8.4425 0.0000 . 1 . . 28087 . . 5 GLU H . 27036 1 40 . 1 1 5 5 GLU HA H 1 4.1407 0.0000 . 1 . . . . . 5 GLU HA . 27036 1 41 . 1 1 5 5 GLU HB2 H 1 1.8115 0.0000 . 2 . . . . . 5 GLU HB2 . 27036 1 42 . 1 1 5 5 GLU HB3 H 1 1.9336 0.0000 . 2 . . . . . 5 GLU HB3 . 27036 1 43 . 1 1 5 5 GLU HG2 H 1 2.1590 0.0000 . 2 . . 41014 . . 5 GLU HG2 . 27036 1 44 . 1 1 5 5 GLU HG3 H 1 2.1589 0.0000 . 2 . . . . . 5 GLU HG3 . 27036 1 45 . 1 1 5 5 GLU C C 13 176.3403 0.0000 . 1 . . 33859 . . 5 GLU C . 27036 1 46 . 1 1 5 5 GLU CA C 13 56.8111 0.0000 . 1 . . 33851 . . 5 GLU CA . 27036 1 47 . 1 1 5 5 GLU CB C 13 30.2888 0.0000 . 1 . . 33855 . . 5 GLU CB . 27036 1 48 . 1 1 5 5 GLU CG C 13 36.2484 0.0000 . 1 . . . . . 5 GLU CG . 27036 1 49 . 1 1 5 5 GLU N N 15 123.6401 0.0000 . 1 . . 28088 . . 5 GLU N . 27036 1 50 . 1 1 6 6 ALA H H 1 8.3197 0.0000 . 1 . . 23306 . . 6 ALA H . 27036 1 51 . 1 1 6 6 ALA HA H 1 4.1377 0.0000 . 1 . . . . . 6 ALA HA . 27036 1 52 . 1 1 6 6 ALA HB1 H 1 1.2401 0.0000 . 1 . . . . . 6 ALA HB1 . 27036 1 53 . 1 1 6 6 ALA HB2 H 1 1.2401 0.0000 . 1 . . . . . 6 ALA HB1 . 27036 1 54 . 1 1 6 6 ALA HB3 H 1 1.2401 0.0000 . 1 . . . . . 6 ALA HB1 . 27036 1 55 . 1 1 6 6 ALA C C 13 177.8948 0.0000 . 1 . . 36107 . . 6 ALA C . 27036 1 56 . 1 1 6 6 ALA CA C 13 52.7946 0.0000 . 1 . . 36196 . . 6 ALA CA . 27036 1 57 . 1 1 6 6 ALA CB C 13 19.2186 0.0000 . 1 . . 36200 . . 6 ALA CB . 27036 1 58 . 1 1 6 6 ALA N N 15 125.0026 0.0000 . 1 . . 23307 . . 6 ALA N . 27036 1 59 . 1 1 7 7 SER H H 1 8.2011 0.0000 . 1 . . -1 . . 7 SER H . 27036 1 60 . 1 1 7 7 SER HA H 1 4.07023 0.0000 . 1 . . 41653 . . 7 SER HA . 27036 1 61 . 1 1 7 7 SER HB2 H 1 3.66652 0.0000 . 2 . . 41656 . . 7 SER HB2 . 27036 1 62 . 1 1 7 7 SER HB3 H 1 3.66652 0.0000 . 2 . . 41656 . . 7 SER HB3 . 27036 1 63 . 1 1 7 7 SER C C 13 174.2043 0.0000 . 1 . . 37154 . . 7 SER C . 27036 1 64 . 1 1 7 7 SER CA C 13 58.5190 0.0000 . 1 . . 49047 . . 7 SER CA . 27036 1 65 . 1 1 7 7 SER CB C 13 63.8107 0.0000 . 1 . . 49053 . . 7 SER CB . 27036 1 66 . 1 1 7 7 SER N N 15 114.4960 0.0000 . 1 . . -1 . . 7 SER N . 27036 1 67 . 1 1 8 8 HIS H H 1 8.1687 0.0000 . 1 . . 43424 . . 8 HIS H . 27036 1 68 . 1 1 8 8 HIS C C 13 174.3979 0.0000 . 1 . . . . . 8 HIS C . 27036 1 69 . 1 1 8 8 HIS CB C 13 29.6421 0.0000 . 1 . . 49352 . . 8 HIS CB . 27036 1 70 . 1 1 8 8 HIS N N 15 120.8496 0.0000 . 1 . . 43425 . . 8 HIS N . 27036 1 71 . 1 1 9 9 TYR H H 1 8.0847 0.0000 . 1 . . 49575 . . 9 TYR H . 27036 1 72 . 1 1 9 9 TYR C C 13 173.7584 0.0000 . 1 . . 49583 . . 9 TYR C . 27036 1 73 . 1 1 9 9 TYR CA C 13 58.0073 0.0000 . 1 . . 49682 . . 9 TYR CA . 27036 1 74 . 1 1 9 9 TYR CB C 13 38.2336 0.0000 . 1 . . 49580 . . 9 TYR CB . 27036 1 75 . 1 1 9 9 TYR N N 15 122.2368 0.0000 . 1 . . 49576 . . 9 TYR N . 27036 1 76 . 1 1 10 10 PRO HA H 1 4.2611 0.0000 . 1 . . . . . 10 PRO HA . 27036 1 77 . 1 1 10 10 PRO HB2 H 1 2.1480 0.0000 . 2 . . 41041 . . 10 PRO HB2 . 27036 1 78 . 1 1 10 10 PRO HB3 H 1 2.1485 0.0000 . 2 . . . . . 10 PRO HB3 . 27036 1 79 . 1 1 10 10 PRO HG2 H 1 1.7774 0.0000 . 2 . . . . . 10 PRO HG2 . 27036 1 80 . 1 1 10 10 PRO HG3 H 1 1.8431 0.0000 . 2 . . . . . 10 PRO HG3 . 27036 1 81 . 1 1 10 10 PRO HD2 H 1 3.4029 0.0000 . 2 . . . . . 10 PRO HD2 . 27036 1 82 . 1 1 10 10 PRO HD3 H 1 3.5608 0.0000 . 2 . . . . . 10 PRO HD3 . 27036 1 83 . 1 1 10 10 PRO C C 13 176.4283 0.0000 . 1 . . 25234 . . 10 PRO C . 27036 1 84 . 1 1 10 10 PRO CA C 13 63.1291 0.0000 . 1 . . 26242 . . 10 PRO CA . 27036 1 85 . 1 1 10 10 PRO CB C 13 31.9909 0.0000 . 1 . . 26254 . . 10 PRO CB . 27036 1 86 . 1 1 10 10 PRO CG C 13 27.3713 0.0000 . 1 . . . . . 10 PRO CG . 27036 1 87 . 1 1 10 10 PRO CD C 13 50.5947 0.0000 . 1 . . . . . 10 PRO CD . 27036 1 88 . 1 1 10 10 PRO N N 15 136.9229 0.0000 . 1 . . . . . 10 PRO N . 27036 1 89 . 1 1 11 11 ALA H H 1 8.3126 0.0000 . 1 . . 27164 . . 11 ALA H . 27036 1 90 . 1 1 11 11 ALA HA H 1 4.1790 0.0000 . 1 . . 41272 . . 11 ALA HA . 27036 1 91 . 1 1 11 11 ALA HB1 H 1 1.2628 0.0000 . 1 . . . . . 11 ALA HB1 . 27036 1 92 . 1 1 11 11 ALA HB2 H 1 1.2628 0.0000 . 1 . . . . . 11 ALA HB1 . 27036 1 93 . 1 1 11 11 ALA HB3 H 1 1.2628 0.0000 . 1 . . . . . 11 ALA HB1 . 27036 1 94 . 1 1 11 11 ALA C C 13 177.5519 0.0000 . 1 . . 36065 . . 11 ALA C . 27036 1 95 . 1 1 11 11 ALA CA C 13 52.4271 0.0000 . 1 . . 36057 . . 11 ALA CA . 27036 1 96 . 1 1 11 11 ALA CB C 13 19.2326 0.0000 . 1 . . 36061 . . 11 ALA CB . 27036 1 97 . 1 1 11 11 ALA N N 15 124.0143 0.0000 . 1 . . 27165 . . 11 ALA N . 27036 1 98 . 1 1 12 12 ARG H H 1 8.2586 0.0000 . 1 . . 23882 . . 12 ARG H . 27036 1 99 . 1 1 12 12 ARG C C 13 174.2805 0.0000 . 1 . . 25273 . . 12 ARG C . 27036 1 100 . 1 1 12 12 ARG CA C 13 53.9365 0.0000 . 1 . . 23842 . . 12 ARG CA . 27036 1 101 . 1 1 12 12 ARG CB C 13 30.3036 0.0000 . 1 . . 23845 . . 12 ARG CB . 27036 1 102 . 1 1 12 12 ARG N N 15 121.1940 0.0000 . 1 . . 23883 . . 12 ARG N . 27036 1 103 . 1 1 13 13 PRO HA H 1 4.2259 0.0000 . 1 . . . . . 13 PRO HA . 27036 1 104 . 1 1 13 13 PRO HB2 H 1 2.0900 0.0000 . 2 . . 40720 . . 13 PRO HB2 . 27036 1 105 . 1 1 13 13 PRO HB3 H 1 2.0897 0.0000 . 2 . . . . . 13 PRO HB3 . 27036 1 106 . 1 1 13 13 PRO HG2 H 1 1.6236 0.0000 . 2 . . . . . 13 PRO HG2 . 27036 1 107 . 1 1 13 13 PRO HG3 H 1 1.8659 0.0000 . 2 . . . . . 13 PRO HG3 . 27036 1 108 . 1 1 13 13 PRO HD2 H 1 3.4975 0.0000 . 2 . . . . . 13 PRO HD2 . 27036 1 109 . 1 1 13 13 PRO HD3 H 1 3.6451 0.0000 . 2 . . . . . 13 PRO HD3 . 27036 1 110 . 1 1 13 13 PRO C C 13 176.7320 0.0000 . 1 . . 28065 . . 13 PRO C . 27036 1 111 . 1 1 13 13 PRO CA C 13 63.2320 0.0000 . 1 . . 28041 . . 13 PRO CA . 27036 1 112 . 1 1 13 13 PRO CB C 13 32.0862 0.0000 . 1 . . 28044 . . 13 PRO CB . 27036 1 113 . 1 1 13 13 PRO CG C 13 27.4786 0.0000 . 1 . . . . . 13 PRO CG . 27036 1 114 . 1 1 13 13 PRO CD C 13 50.6610 0.0000 . 1 . . . . . 13 PRO CD . 27036 1 115 . 1 1 13 13 PRO N N 15 137.1069 0.0000 . 1 . . . . . 13 PRO N . 27036 1 116 . 1 1 14 14 GLN H H 1 8.4555 0.0000 . 1 . . 28039 . . 14 GLN H . 27036 1 117 . 1 1 14 14 GLN HA H 1 4.1330 0.0000 . 1 . . 41440 . . 14 GLN HA . 27036 1 118 . 1 1 14 14 GLN HB2 H 1 1.7633 0.0000 . 2 . . . . . 14 GLN HB2 . 27036 1 119 . 1 1 14 14 GLN HB3 H 1 1.8461 0.0000 . 2 . . . . . 14 GLN HB3 . 27036 1 120 . 1 1 14 14 GLN HG2 H 1 2.0990 0.0000 . 2 . . . . . 14 GLN HG2 . 27036 1 121 . 1 1 14 14 GLN HG3 H 1 2.1605 0.0000 . 2 . . . . . 14 GLN HG3 . 27036 1 122 . 1 1 14 14 GLN C C 13 175.7456 0.0000 . 1 . . 33815 . . 14 GLN C . 27036 1 123 . 1 1 14 14 GLN CA C 13 55.7880 0.0000 . 1 . . 28059 . . 14 GLN CA . 27036 1 124 . 1 1 14 14 GLN CB C 13 29.6092 0.0000 . 1 . . 33811 . . 14 GLN CB . 27036 1 125 . 1 1 14 14 GLN CG C 13 33.7096 0.0000 . 1 . . . . . 14 GLN CG . 27036 1 126 . 1 1 14 14 GLN N N 15 120.1919 0.0000 . 1 . . 28040 . . 14 GLN N . 27036 1 127 . 1 1 15 15 PHE H H 1 8.2257 0.0000 . 1 . . 27200 . . 15 PHE H . 27036 1 128 . 1 1 15 15 PHE HA H 1 4.2181 0.0000 . 1 . . . . . 15 PHE HA . 27036 1 129 . 1 1 15 15 PHE HB2 H 1 2.8660 0.0000 . 2 . . . . . 15 PHE HB2 . 27036 1 130 . 1 1 15 15 PHE HB3 H 1 3.0185 0.0000 . 2 . . . . . 15 PHE HB3 . 27036 1 131 . 1 1 15 15 PHE C C 13 175.3820 0.0000 . 1 . . 36037 . . 15 PHE C . 27036 1 132 . 1 1 15 15 PHE CA C 13 57.7841 0.0000 . 1 . . 23914 . . 15 PHE CA . 27036 1 133 . 1 1 15 15 PHE CB C 13 39.7558 0.0000 . 1 . . 36035 . . 15 PHE CB . 27036 1 134 . 1 1 15 15 PHE N N 15 120.9359 0.0000 . 1 . . 27201 . . 15 PHE N . 27036 1 135 . 1 1 16 16 ASN H H 1 8.3839 0.0000 . 1 . . -1 . . 16 ASN H . 27036 1 136 . 1 1 16 16 ASN HA H 1 4.5160 0.0000 . 1 . . 41317 . . 16 ASN HA . 27036 1 137 . 1 1 16 16 ASN HB2 H 1 2.5700 0.0000 . 2 . . 41314 . . 16 ASN HB2 . 27036 1 138 . 1 1 16 16 ASN HB3 H 1 2.6370 0.0000 . 2 . . 41311 . . 16 ASN HB3 . 27036 1 139 . 1 1 16 16 ASN C C 13 174.8135 0.0000 . 1 . . . . . 16 ASN C . 27036 1 140 . 1 1 16 16 ASN CA C 13 53.2184 0.0000 . 1 . . 26299 . . 16 ASN CA . 27036 1 141 . 1 1 16 16 ASN CB C 13 38.6858 0.0000 . 1 . . . . . 16 ASN CB . 27036 1 142 . 1 1 16 16 ASN N N 15 120.5221 0.0000 . 1 . . 45101 . . 16 ASN N . 27036 1 143 . 1 1 17 17 LYS H H 1 8.2521 0.0000 . 1 . . 27197 . . 17 LYS H . 27036 1 144 . 1 1 17 17 LYS HA H 1 4.2036 0.0000 . 1 . . . . . 17 LYS HA . 27036 1 145 . 1 1 17 17 LYS HB2 H 1 1.7310 0.0000 . 2 . . 41563 . . 17 LYS HB2 . 27036 1 146 . 1 1 17 17 LYS HB3 H 1 1.7308 0.0000 . 2 . . . . . 17 LYS HB3 . 27036 1 147 . 1 1 17 17 LYS HG2 H 1 1.2530 0.0000 . 2 . . . . . 17 LYS HG2 . 27036 1 148 . 1 1 17 17 LYS HG3 H 1 1.2530 0.0000 . 2 . . 41569 . . 17 LYS HG3 . 27036 1 149 . 1 1 17 17 LYS HD2 H 1 1.6110 0.0000 . 2 . . 41566 . . 17 LYS HD2 . 27036 1 150 . 1 1 17 17 LYS HD3 H 1 1.6112 0.0000 . 2 . . . . . 17 LYS HD3 . 27036 1 151 . 1 1 17 17 LYS HE2 H 1 2.8760 0.0000 . 2 . . 41539 . . 17 LYS HE2 . 27036 1 152 . 1 1 17 17 LYS HE3 H 1 2.8760 0.0000 . 2 . . . . . 17 LYS HE3 . 27036 1 153 . 1 1 17 17 LYS C C 13 176.3915 0.0000 . 1 . . 25279 . . 17 LYS C . 27036 1 154 . 1 1 17 17 LYS CA C 13 56.3105 0.0000 . 1 . . 25747 . . 17 LYS CA . 27036 1 155 . 1 1 17 17 LYS CB C 13 33.0936 0.0000 . 1 . . 23731 . . 17 LYS CB . 27036 1 156 . 1 1 17 17 LYS CG C 13 24.8257 0.0000 . 1 . . . . . 17 LYS CG . 27036 1 157 . 1 1 17 17 LYS CD C 13 29.0368 0.0000 . 1 . . . . . 17 LYS CD . 27036 1 158 . 1 1 17 17 LYS CE C 13 42.1374 0.0000 . 1 . . . . . 17 LYS CE . 27036 1 159 . 1 1 17 17 LYS N N 15 121.6773 0.0000 . 1 . . 27198 . . 17 LYS N . 27036 1 160 . 1 1 18 18 THR H H 1 8.1898 0.0000 . 1 . . 24308 . . 18 THR H . 27036 1 161 . 1 1 18 18 THR C C 13 172.7973 0.0000 . 1 . . 25342 . . 18 THR C . 27036 1 162 . 1 1 18 18 THR CA C 13 60.1484 0.0000 . 1 . . 24334 . . 18 THR CA . 27036 1 163 . 1 1 18 18 THR CB C 13 69.8364 0.0000 . 1 . . 24340 . . 18 THR CB . 27036 1 164 . 1 1 18 18 THR N N 15 117.8585 0.0000 . 1 . . 24309 . . 18 THR N . 27036 1 165 . 1 1 19 19 PRO HA H 1 4.2420 0.0000 . 1 . . 41182 . . 19 PRO HA . 27036 1 166 . 1 1 19 19 PRO HB2 H 1 2.1000 0.0000 . 2 . . 41185 . . 19 PRO HB2 . 27036 1 167 . 1 1 19 19 PRO HB3 H 1 2.1000 0.0000 . 2 . . 41185 . . 19 PRO HB3 . 27036 1 168 . 1 1 19 19 PRO HG2 H 1 1.6108 0.0000 . 2 . . . . . 19 PRO HG2 . 27036 1 169 . 1 1 19 19 PRO HG3 H 1 1.8540 0.0000 . 2 . . 41188 . . 19 PRO HG3 . 27036 1 170 . 1 1 19 19 PRO HD2 H 1 3.7160 0.0000 . 2 . . 41194 . . 19 PRO HD2 . 27036 1 171 . 1 1 19 19 PRO HD3 H 1 3.7159 0.0000 . 2 . . . . . 19 PRO HD3 . 27036 1 172 . 1 1 19 19 PRO C C 13 176.6044 0.0000 . 1 . . 25252 . . 19 PRO C . 27036 1 173 . 1 1 19 19 PRO CA C 13 63.1950 0.0000 . 1 . . 26263 . . 19 PRO CA . 27036 1 174 . 1 1 19 19 PRO CB C 13 32.2363 0.0000 . 1 . . 26269 . . 19 PRO CB . 27036 1 175 . 1 1 19 19 PRO CD C 13 51.1192 0.0000 . 1 . . . . . 19 PRO CD . 27036 1 176 . 1 1 19 19 PRO N N 15 139.0292 0.0000 . 1 . . . . . 19 PRO N . 27036 1 177 . 1 1 20 20 LYS H H 1 8.2933 0.0000 . 1 . . 27173 . . 20 LYS H . 27036 1 178 . 1 1 20 20 LYS HA H 1 4.0682 0.0000 . 1 . . . . . 20 LYS HA . 27036 1 179 . 1 1 20 20 LYS HB2 H 1 1.5450 0.0000 . 2 . . 41845 . . 20 LYS HB2 . 27036 1 180 . 1 1 20 20 LYS HB3 H 1 1.5448 0.0000 . 2 . . . . . 20 LYS HB3 . 27036 1 181 . 1 1 20 20 LYS HG2 H 1 1.1405 0.0000 . 2 . . . . . 20 LYS HG2 . 27036 1 182 . 1 1 20 20 LYS HG3 H 1 1.2279 0.0000 . 2 . . . . . 20 LYS HG3 . 27036 1 183 . 1 1 20 20 LYS HD2 H 1 1.4900 0.0000 . 2 . . 41980 . . 20 LYS HD2 . 27036 1 184 . 1 1 20 20 LYS HD3 H 1 1.4896 0.0000 . 2 . . . . . 20 LYS HD3 . 27036 1 185 . 1 1 20 20 LYS HE2 H 1 2.8060 0.0000 . 2 . . 41842 . . 20 LYS HE2 . 27036 1 186 . 1 1 20 20 LYS HE3 H 1 2.8059 0.0000 . 2 . . . . . 20 LYS HE3 . 27036 1 187 . 1 1 20 20 LYS C C 13 176.2017 0.0000 . 1 . . 34089 . . 20 LYS C . 27036 1 188 . 1 1 20 20 LYS CA C 13 56.6346 0.0000 . 1 . . 23821 . . 20 LYS CA . 27036 1 189 . 1 1 20 20 LYS CB C 13 33.0490 0.0000 . 1 . . 34085 . . 20 LYS CB . 27036 1 190 . 1 1 20 20 LYS CG C 13 24.8154 0.0000 . 1 . . . . . 20 LYS CG . 27036 1 191 . 1 1 20 20 LYS CD C 13 29.0799 0.0000 . 1 . . . . . 20 LYS CD . 27036 1 192 . 1 1 20 20 LYS CE C 13 42.1184 0.0000 . 1 . . . . . 20 LYS CE . 27036 1 193 . 1 1 20 20 LYS N N 15 121.2137 0.0000 . 1 . . 27174 . . 20 LYS N . 27036 1 194 . 1 1 21 21 TYR H H 1 8.0575 0.0000 . 1 . . 23963 . . 21 TYR H . 27036 1 195 . 1 1 21 21 TYR HA H 1 4.4805 0.0000 . 1 . . . . . 21 TYR HA . 27036 1 196 . 1 1 21 21 TYR HB2 H 1 2.8390 0.0000 . 2 . . 41938 . . 21 TYR HB2 . 27036 1 197 . 1 1 21 21 TYR HB3 H 1 2.8393 0.0000 . 2 . . . . . 21 TYR HB3 . 27036 1 198 . 1 1 21 21 TYR C C 13 175.4246 0.0000 . 1 . . 37950 . . 21 TYR C . 27036 1 199 . 1 1 21 21 TYR CA C 13 57.6001 0.0000 . 1 . . 37928 . . 21 TYR CA . 27036 1 200 . 1 1 21 21 TYR CB C 13 38.7955 0.0000 . 1 . . 37934 . . 21 TYR CB . 27036 1 201 . 1 1 21 21 TYR N N 15 120.5150 0.0000 . 1 . . 23964 . . 21 TYR N . 27036 1 202 . 1 1 22 22 VAL H H 1 7.9562 0.0000 . 1 . . 27308 . . 22 VAL H . 27036 1 203 . 1 1 22 22 VAL HA H 1 3.8351 0.0000 . 1 . . . . . 22 VAL HA . 27036 1 204 . 1 1 22 22 VAL HB H 1 1.7682 0.0000 . 1 . . . . . 22 VAL HB . 27036 1 205 . 1 1 22 22 VAL HG11 H 1 0.6464 0.0000 . 2 . . . . . 22 VAL HG11 . 27036 1 206 . 1 1 22 22 VAL HG12 H 1 0.6464 0.0000 . 2 . . . . . 22 VAL HG11 . 27036 1 207 . 1 1 22 22 VAL HG13 H 1 0.6464 0.0000 . 2 . . . . . 22 VAL HG11 . 27036 1 208 . 1 1 22 22 VAL HG21 H 1 0.7067 0.0000 . 2 . . . . . 22 VAL HG21 . 27036 1 209 . 1 1 22 22 VAL HG22 H 1 0.7067 0.0000 . 2 . . . . . 22 VAL HG21 . 27036 1 210 . 1 1 22 22 VAL HG23 H 1 0.7067 0.0000 . 2 . . . . . 22 VAL HG21 . 27036 1 211 . 1 1 22 22 VAL C C 13 175.3136 0.0000 . 1 . . 37949 . . 22 VAL C . 27036 1 212 . 1 1 22 22 VAL CA C 13 62.2282 0.0000 . 1 . . 37938 . . 22 VAL CA . 27036 1 213 . 1 1 22 22 VAL CB C 13 33.1027 0.0000 . 1 . . 37947 . . 22 VAL CB . 27036 1 214 . 1 1 22 22 VAL CG1 C 13 20.9866 0.0000 . 2 . . . . . 22 VAL CG1 . 27036 1 215 . 1 1 22 22 VAL CG2 C 13 20.9870 0.0000 . 2 . . 39949 . . 22 VAL CG2 . 27036 1 216 . 1 1 22 22 VAL N N 15 122.8359 0.0000 . 1 . . 27309 . . 22 VAL N . 27036 1 217 . 1 1 23 23 LYS H H 1 8.2169 0.0000 . 1 . . 27212 . . 23 LYS H . 27036 1 218 . 1 1 23 23 LYS HA H 1 4.0615 0.0000 . 1 . . . . . 23 LYS HA . 27036 1 219 . 1 1 23 23 LYS HB2 H 1 1.5250 0.0000 . 2 . . 41749 . . 23 LYS HB2 . 27036 1 220 . 1 1 23 23 LYS HB3 H 1 1.5250 0.0000 . 2 . . 41749 . . 23 LYS HB3 . 27036 1 221 . 1 1 23 23 LYS HG2 H 1 1.1080 0.0000 . 2 . . . . . 23 LYS HG2 . 27036 1 222 . 1 1 23 23 LYS HG3 H 1 1.1965 0.0000 . 2 . . . . . 23 LYS HG3 . 27036 1 223 . 1 1 23 23 LYS HD2 H 1 1.5250 0.0000 . 2 . . 41749 . . 23 LYS HD2 . 27036 1 224 . 1 1 23 23 LYS HD3 H 1 1.5249 0.0000 . 2 . . . . . 23 LYS HD3 . 27036 1 225 . 1 1 23 23 LYS HE2 H 1 2.8260 0.0000 . 2 . . 41758 . . 23 LYS HE2 . 27036 1 226 . 1 1 23 23 LYS HE3 H 1 2.8264 0.0000 . 2 . . . . . 23 LYS HE3 . 27036 1 227 . 1 1 23 23 LYS C C 13 176.0717 0.0000 . 1 . . 38000 . . 23 LYS C . 27036 1 228 . 1 1 23 23 LYS CA C 13 56.5644 0.0000 . 1 . . 37983 . . 23 LYS CA . 27036 1 229 . 1 1 23 23 LYS CB C 13 33.2089 0.0000 . 1 . . 37986 . . 23 LYS CB . 27036 1 230 . 1 1 23 23 LYS CG C 13 24.8201 0.0000 . 1 . . . . . 23 LYS CG . 27036 1 231 . 1 1 23 23 LYS CD C 13 29.2113 0.0000 . 1 . . . . . 23 LYS CD . 27036 1 232 . 1 1 23 23 LYS CE C 13 42.1193 0.0000 . 1 . . . . . 23 LYS CE . 27036 1 233 . 1 1 23 23 LYS N N 15 124.9554 0.0000 . 1 . . 27213 . . 23 LYS N . 27036 1 234 . 1 1 24 24 TYR H H 1 8.1320 0.0000 . 1 . . 27257 . . 24 TYR H . 27036 1 235 . 1 1 24 24 TYR HA H 1 4.4351 0.0000 . 1 . . . . . 24 TYR HA . 27036 1 236 . 1 1 24 24 TYR HB2 H 1 2.7969 0.0000 . 2 . . . . . 24 TYR HB2 . 27036 1 237 . 1 1 24 24 TYR HB3 H 1 2.8633 0.0000 . 2 . . . . . 24 TYR HB3 . 27036 1 238 . 1 1 24 24 TYR C C 13 175.5232 0.0000 . 1 . . 38004 . . 24 TYR C . 27036 1 239 . 1 1 24 24 TYR CA C 13 57.9293 0.0000 . 1 . . 37996 . . 24 TYR CA . 27036 1 240 . 1 1 24 24 TYR CB C 13 39.0382 0.0000 . 1 . . 37998 . . 24 TYR CB . 27036 1 241 . 1 1 24 24 TYR N N 15 121.3299 0.0000 . 1 . . 27258 . . 24 TYR N . 27036 1 242 . 1 1 25 25 ARG H H 1 8.1777 0.0000 . 1 . . 27233 . . 25 ARG H . 27036 1 243 . 1 1 25 25 ARG HA H 1 4.1348 0.0000 . 1 . . . . . 25 ARG HA . 27036 1 244 . 1 1 25 25 ARG HB2 H 1 1.6240 0.0000 . 2 . . 41230 . . 25 ARG HB2 . 27036 1 245 . 1 1 25 25 ARG HB3 H 1 1.6243 0.0000 . 2 . . . . . 25 ARG HB3 . 27036 1 246 . 1 1 25 25 ARG HG2 H 1 1.3810 0.0000 . 2 . . . . . 25 ARG HG2 . 27036 1 247 . 1 1 25 25 ARG HG3 H 1 1.5420 0.0000 . 2 . . . . . 25 ARG HG3 . 27036 1 248 . 1 1 25 25 ARG HD2 H 1 2.9840 0.0000 . 2 . . 41227 . . 25 ARG HD2 . 27036 1 249 . 1 1 25 25 ARG HD3 H 1 2.9840 0.0000 . 2 . . . . . 25 ARG HD3 . 27036 1 250 . 1 1 25 25 ARG C C 13 175.4887 0.0000 . 1 . . 25264 . . 25 ARG C . 27036 1 251 . 1 1 25 25 ARG CA C 13 56.1596 0.0000 . 1 . . 34015 . . 25 ARG CA . 27036 1 252 . 1 1 25 25 ARG CB C 13 31.0765 0.0000 . 1 . . 34019 . . 25 ARG CB . 27036 1 253 . 1 1 25 25 ARG CG C 13 27.3505 0.0000 . 1 . . . . . 25 ARG CG . 27036 1 254 . 1 1 25 25 ARG CD C 13 43.3940 0.0000 . 1 . . . . . 25 ARG CD . 27036 1 255 . 1 1 25 25 ARG N N 15 122.7433 0.0000 . 1 . . 27234 . . 25 ARG N . 27036 1 256 . 1 1 26 26 ASP H H 1 8.2927 0.0000 . 1 . . 27179 . . 26 ASP H . 27036 1 257 . 1 1 26 26 ASP HA H 1 4.4479 0.0000 . 1 . . . . . 26 ASP HA . 27036 1 258 . 1 1 26 26 ASP HB2 H 1 2.5065 0.0000 . 2 . . . . . 26 ASP HB2 . 27036 1 259 . 1 1 26 26 ASP HB3 H 1 2.6188 0.0000 . 2 . . . . . 26 ASP HB3 . 27036 1 260 . 1 1 26 26 ASP C C 13 176.0487 0.0000 . 1 . . 34007 . . 26 ASP C . 27036 1 261 . 1 1 26 26 ASP CA C 13 54.3529 0.0000 . 1 . . 33999 . . 26 ASP CA . 27036 1 262 . 1 1 26 26 ASP CB C 13 41.5328 0.0000 . 1 . . 34003 . . 26 ASP CB . 27036 1 263 . 1 1 26 26 ASP N N 15 121.6153 0.0000 . 1 . . 27180 . . 26 ASP N . 27036 1 264 . 1 1 27 27 ALA H H 1 8.3779 0.0000 . 1 . . 23297 . . 27 ALA H . 27036 1 265 . 1 1 27 27 ALA HA H 1 4.1712 0.0000 . 1 . . . . . 27 ALA HA . 27036 1 266 . 1 1 27 27 ALA HB1 H 1 1.2942 0.0000 . 1 . . . . . 27 ALA HB1 . 27036 1 267 . 1 1 27 27 ALA HB2 H 1 1.2942 0.0000 . 1 . . . . . 27 ALA HB1 . 27036 1 268 . 1 1 27 27 ALA HB3 H 1 1.2942 0.0000 . 1 . . . . . 27 ALA HB1 . 27036 1 269 . 1 1 27 27 ALA C C 13 178.3795 0.0000 . 1 . . 33991 . . 27 ALA C . 27036 1 270 . 1 1 27 27 ALA CA C 13 53.0056 0.0000 . 1 . . 23296 . . 27 ALA CA . 27036 1 271 . 1 1 27 27 ALA CB C 13 19.2995 0.0000 . 1 . . 33987 . . 27 ALA CB . 27036 1 272 . 1 1 27 27 ALA N N 15 125.0487 0.0000 . 1 . . 23298 . . 27 ALA N . 27036 1 273 . 1 1 28 28 GLY H H 1 8.5115 0.0000 . 1 . . 27443 . . 28 GLY H . 27036 1 274 . 1 1 28 28 GLY HA2 H 1 3.8780 0.0000 . 2 . . 41914 . . 28 GLY HA2 . 27036 1 275 . 1 1 28 28 GLY HA3 H 1 3.8775 0.0000 . 2 . . . . . 28 GLY HA3 . 27036 1 276 . 1 1 28 28 GLY C C 13 174.7363 0.0000 . 1 . . 33975 . . 28 GLY C . 27036 1 277 . 1 1 28 28 GLY CA C 13 45.5973 0.0000 . 1 . . 33971 . . 28 GLY CA . 27036 1 278 . 1 1 28 28 GLY N N 15 107.7407 0.0000 . 1 . . 27444 . . 28 GLY N . 27036 1 279 . 1 1 29 29 THR H H 1 8.0506 0.0000 . 1 . . 24737 . . 29 THR H . 27036 1 280 . 1 1 29 29 THR HA H 1 4.2253 0.0000 . 1 . . . . . 29 THR HA . 27036 1 281 . 1 1 29 29 THR HB H 1 4.1722 0.0000 . 1 . . . . . 29 THR HB . 27036 1 282 . 1 1 29 29 THR HG21 H 1 1.0886 0.0000 . 1 . . . . . 29 THR HG21 . 27036 1 283 . 1 1 29 29 THR HG22 H 1 1.0886 0.0000 . 1 . . . . . 29 THR HG21 . 27036 1 284 . 1 1 29 29 THR HG23 H 1 1.0886 0.0000 . 1 . . . . . 29 THR HG21 . 27036 1 285 . 1 1 29 29 THR C C 13 175.3966 0.0000 . 1 . . 33963 . . 29 THR C . 27036 1 286 . 1 1 29 29 THR CA C 13 62.0791 0.0000 . 1 . . 33955 . . 29 THR CA . 27036 1 287 . 1 1 29 29 THR CB C 13 69.9721 0.0000 . 1 . . 33959 . . 29 THR CB . 27036 1 288 . 1 1 29 29 THR CG2 C 13 21.6086 0.0000 . 1 . . . . . 29 THR CG2 . 27036 1 289 . 1 1 29 29 THR N N 15 112.5194 0.0000 . 1 . . 24738 . . 29 THR N . 27036 1 290 . 1 1 30 30 GLY H H 1 8.4993 0.0000 . 1 . . 27811 . . 30 GLY H . 27036 1 291 . 1 1 30 30 GLY HA2 H 1 3.8320 0.0000 . 2 . . 41941 . . 30 GLY HA2 . 27036 1 292 . 1 1 30 30 GLY HA3 H 1 3.8316 0.0000 . 2 . . . . . 30 GLY HA3 . 27036 1 293 . 1 1 30 30 GLY C C 13 173.9492 0.0000 . 1 . . 33949 . . 30 GLY C . 27036 1 294 . 1 1 30 30 GLY CA C 13 45.4389 0.0000 . 1 . . 33945 . . 30 GLY CA . 27036 1 295 . 1 1 30 30 GLY N N 15 111.3158 0.0000 . 1 . . 27812 . . 30 GLY N . 27036 1 296 . 1 1 31 31 ILE H H 1 7.9684 0.0000 . 1 . . 27302 . . 31 ILE H . 27036 1 297 . 1 1 31 31 ILE HA H 1 4.0213 0.0000 . 1 . . . . . 31 ILE HA . 27036 1 298 . 1 1 31 31 ILE HB H 1 1.6785 0.0000 . 1 . . . . . 31 ILE HB . 27036 1 299 . 1 1 31 31 ILE HG12 H 1 1.2846 0.0000 . 2 . . . . . 31 ILE HG12 . 27036 1 300 . 1 1 31 31 ILE HG13 H 1 0.9930 0.0000 . 2 . . . . . 31 ILE HG13 . 27036 1 301 . 1 1 31 31 ILE HG21 H 1 0.7289 0.0000 . 1 . . . . . 31 ILE HG21 . 27036 1 302 . 1 1 31 31 ILE HG22 H 1 0.7289 0.0000 . 1 . . . . . 31 ILE HG21 . 27036 1 303 . 1 1 31 31 ILE HG23 H 1 0.7289 0.0000 . 1 . . . . . 31 ILE HG21 . 27036 1 304 . 1 1 31 31 ILE HD11 H 1 0.7290 0.0000 . 1 . . 40765 . . 31 ILE HD11 . 27036 1 305 . 1 1 31 31 ILE HD12 H 1 0.7290 0.0000 . 1 . . 40765 . . 31 ILE HD11 . 27036 1 306 . 1 1 31 31 ILE HD13 H 1 0.7290 0.0000 . 1 . . 40765 . . 31 ILE HD11 . 27036 1 307 . 1 1 31 31 ILE C C 13 176.1472 0.0000 . 1 . . 33937 . . 31 ILE C . 27036 1 308 . 1 1 31 31 ILE CA C 13 61.2664 0.0000 . 1 . . 33929 . . 31 ILE CA . 27036 1 309 . 1 1 31 31 ILE CB C 13 38.7378 0.0000 . 1 . . 33933 . . 31 ILE CB . 27036 1 310 . 1 1 31 31 ILE CG1 C 13 27.5058 0.0000 . 1 . . . . . 31 ILE CG1 . 27036 1 311 . 1 1 31 31 ILE CG2 C 13 17.5256 0.0000 . 1 . . . . . 31 ILE CG2 . 27036 1 312 . 1 1 31 31 ILE CD1 C 13 12.8541 0.0000 . 1 . . . . . 31 ILE CD1 . 27036 1 313 . 1 1 31 31 ILE N N 15 120.3157 0.0000 . 1 . . 27303 . . 31 ILE N . 27036 1 314 . 1 1 32 32 ARG H H 1 8.4316 0.0000 . 1 . . 28281 . . 32 ARG H . 27036 1 315 . 1 1 32 32 ARG HA H 1 4.2245 0.0000 . 1 . . . . . 32 ARG HA . 27036 1 316 . 1 1 32 32 ARG HB2 H 1 1.5570 0.0000 . 2 . . 40792 . . 32 ARG HB2 . 27036 1 317 . 1 1 32 32 ARG HB3 H 1 1.5570 0.0000 . 2 . . . . . 32 ARG HB3 . 27036 1 318 . 1 1 32 32 ARG HG2 H 1 1.3700 0.0000 . 2 . . 40795 . . 32 ARG HG2 . 27036 1 319 . 1 1 32 32 ARG HG3 H 1 1.3705 0.0000 . 2 . . . . . 32 ARG HG3 . 27036 1 320 . 1 1 32 32 ARG HD2 H 1 2.9560 0.0000 . 2 . . 40798 . . 32 ARG HD2 . 27036 1 321 . 1 1 32 32 ARG HD3 H 1 2.9562 0.0000 . 2 . . . . . 32 ARG HD3 . 27036 1 322 . 1 1 32 32 ARG C C 13 175.6029 0.0000 . 1 . . 37687 . . 32 ARG C . 27036 1 323 . 1 1 32 32 ARG CA C 13 55.9080 0.0000 . 1 . . 37678 . . 32 ARG CA . 27036 1 324 . 1 1 32 32 ARG CB C 13 31.0753 0.0000 . 1 . . 37681 . . 32 ARG CB . 27036 1 325 . 1 1 32 32 ARG CG C 13 27.0019 0.0000 . 1 . . . . . 32 ARG CG . 27036 1 326 . 1 1 32 32 ARG CD C 13 43.2987 0.0000 . 1 . . . . . 32 ARG CD . 27036 1 327 . 1 1 32 32 ARG N N 15 125.3901 0.0000 . 1 . . 28282 . . 32 ARG N . 27036 1 328 . 1 1 33 33 GLU H H 1 8.4027 0.0000 . 1 . . 28505 . . 33 GLU H . 27036 1 329 . 1 1 33 33 GLU HA H 1 4.2419 0.0000 . 1 . . . . . 33 GLU HA . 27036 1 330 . 1 1 33 33 GLU HB2 H 1 1.6110 0.0000 . 2 . . 41191 . . 33 GLU HB2 . 27036 1 331 . 1 1 33 33 GLU HB3 H 1 1.6110 0.0000 . 2 . . 41191 . . 33 GLU HB3 . 27036 1 332 . 1 1 33 33 GLU HG2 H 1 2.1000 0.0000 . 2 . . 41185 . . 33 GLU HG2 . 27036 1 333 . 1 1 33 33 GLU HG3 H 1 2.1000 0.0000 . 2 . . 41185 . . 33 GLU HG3 . 27036 1 334 . 1 1 33 33 GLU C C 13 175.9943 0.0000 . 1 . . 37668 . . 33 GLU C . 27036 1 335 . 1 1 33 33 GLU CA C 13 56.3883 0.0000 . 1 . . 37664 . . 33 GLU CA . 27036 1 336 . 1 1 33 33 GLU CB C 13 30.6757 0.0000 . 1 . . 37672 . . 33 GLU CB . 27036 1 337 . 1 1 33 33 GLU CG C 13 36.3169 0.0000 . 1 . . . . . 33 GLU CG . 27036 1 338 . 1 1 33 33 GLU N N 15 122.0607 0.0000 . 1 . . 28506 . . 33 GLU N . 27036 1 339 . 1 1 34 34 TYR H H 1 8.2943 0.0000 . 1 . . 27176 . . 34 TYR H . 27036 1 340 . 1 1 34 34 TYR HA H 1 4.4508 0.0000 . 1 . . . . . 34 TYR HA . 27036 1 341 . 1 1 34 34 TYR HB2 H 1 2.7838 0.0000 . 2 . . . . . 34 TYR HB2 . 27036 1 342 . 1 1 34 34 TYR HB3 H 1 2.8729 0.0000 . 2 . . . . . 34 TYR HB3 . 27036 1 343 . 1 1 34 34 TYR C C 13 175.6537 0.0000 . 1 . . 33555 . . 34 TYR C . 27036 1 344 . 1 1 34 34 TYR CA C 13 57.8801 0.0000 . 1 . . 33547 . . 34 TYR CA . 27036 1 345 . 1 1 34 34 TYR CB C 13 39.0523 0.0000 . 1 . . 33551 . . 34 TYR CB . 27036 1 346 . 1 1 34 34 TYR N N 15 121.4308 0.0000 . 1 . . 27177 . . 34 TYR N . 27036 1 347 . 1 1 35 35 ASN H H 1 8.4402 0.0000 . 1 . . 28233 . . 35 ASN H . 27036 1 348 . 1 1 35 35 ASN HA H 1 4.4942 0.0000 . 1 . . . . . 35 ASN HA . 27036 1 349 . 1 1 35 35 ASN HB2 H 1 2.5920 0.0000 . 2 . . 41656 . . 35 ASN HB2 . 27036 1 350 . 1 1 35 35 ASN HB3 H 1 2.5917 0.0000 . 2 . . . . . 35 ASN HB3 . 27036 1 351 . 1 1 35 35 ASN C C 13 174.6954 0.0000 . 1 . . 33843 . . 35 ASN C . 27036 1 352 . 1 1 35 35 ASN CA C 13 53.4088 0.0000 . 1 . . 28253 . . 35 ASN CA . 27036 1 353 . 1 1 35 35 ASN CB C 13 39.1438 0.0000 . 1 . . 26344 . . 35 ASN CB . 27036 1 354 . 1 1 35 35 ASN N N 15 120.5968 0.0000 . 1 . . 28234 . . 35 ASN N . 27036 1 355 . 1 1 36 36 ASP H H 1 8.2012 0.0000 . 1 . . 27218 . . 36 ASP H . 27036 1 356 . 1 1 36 36 ASP HA H 1 4.4180 0.0000 . 1 . . . . . 36 ASP HA . 27036 1 357 . 1 1 36 36 ASP HB2 H 1 2.5251 0.0000 . 2 . . . . . 36 ASP HB2 . 27036 1 358 . 1 1 36 36 ASP HB3 H 1 2.6971 0.0000 . 2 . . . . . 36 ASP HB3 . 27036 1 359 . 1 1 36 36 ASP C C 13 176.8647 0.0000 . 1 . . 33831 . . 36 ASP C . 27036 1 360 . 1 1 36 36 ASP CA C 13 54.2800 0.0000 . 1 . . 33823 . . 36 ASP CA . 27036 1 361 . 1 1 36 36 ASP CB C 13 41.0232 0.0000 . 1 . . 33827 . . 36 ASP CB . 27036 1 362 . 1 1 36 36 ASP N N 15 120.8459 0.0000 . 1 . . 27219 . . 36 ASP N . 27036 1 363 . 1 1 37 37 GLY H H 1 8.3472 0.0000 . 1 . . 24980 . . 37 GLY H . 27036 1 364 . 1 1 37 37 GLY HA2 H 1 3.7400 0.0000 . 2 . . . . . 37 GLY HA2 . 27036 1 365 . 1 1 37 37 GLY HA3 H 1 3.8992 0.0000 . 2 . . . . . 37 GLY HA3 . 27036 1 366 . 1 1 37 37 GLY C C 13 174.7412 0.0000 . 1 . . 25201 . . 37 GLY C . 27036 1 367 . 1 1 37 37 GLY CA C 13 45.6557 0.0000 . 1 . . 25660 . . 37 GLY CA . 27036 1 368 . 1 1 37 37 GLY N N 15 108.7896 0.0000 . 1 . . 24981 . . 37 GLY N . 27036 1 369 . 1 1 38 38 THR H H 1 8.0029 0.0000 . 1 . . 24653 . . 38 THR H . 27036 1 370 . 1 1 38 38 THR HA H 1 4.1410 0.0000 . 1 . . 43830 . . 38 THR HA . 27036 1 371 . 1 1 38 38 THR HB H 1 4.0140 0.0000 . 1 . . . . . 38 THR HB . 27036 1 372 . 1 1 38 38 THR HG21 H 1 0.9327 0.0000 . 1 . . . . . 38 THR HG21 . 27036 1 373 . 1 1 38 38 THR HG22 H 1 0.9327 0.0000 . 1 . . . . . 38 THR HG21 . 27036 1 374 . 1 1 38 38 THR HG23 H 1 0.9327 0.0000 . 1 . . . . . 38 THR HG21 . 27036 1 375 . 1 1 38 38 THR C C 13 174.4204 0.0000 . 1 . . 25468 . . 38 THR C . 27036 1 376 . 1 1 38 38 THR CA C 13 62.4893 0.0000 . 1 . . 26029 . . 38 THR CA . 27036 1 377 . 1 1 38 38 THR CB C 13 70.0251 0.0000 . 1 . . 26239 . . 38 THR CB . 27036 1 378 . 1 1 38 38 THR CG2 C 13 21.4650 0.0000 . 1 . . . . . 38 THR CG2 . 27036 1 379 . 1 1 38 38 THR N N 15 113.4316 0.0000 . 1 . . 24654 . . 38 THR N . 27036 1 380 . 1 1 39 39 PHE H H 1 8.3131 0.0000 . 1 . . 27161 . . 39 PHE H . 27036 1 381 . 1 1 39 39 PHE HA H 1 4.5507 0.0000 . 1 . . . . . 39 PHE HA . 27036 1 382 . 1 1 39 39 PHE HB2 H 1 2.8165 0.0000 . 2 . . . . . 39 PHE HB2 . 27036 1 383 . 1 1 39 39 PHE HB3 H 1 2.9440 0.0000 . 2 . . . . . 39 PHE HB3 . 27036 1 384 . 1 1 39 39 PHE C C 13 176.1489 0.0000 . 1 . . 30030 . . 39 PHE C . 27036 1 385 . 1 1 39 39 PHE CA C 13 57.9756 0.0000 . 1 . . 29992 . . 39 PHE CA . 27036 1 386 . 1 1 39 39 PHE CB C 13 39.8354 0.0000 . 1 . . 23779 . . 39 PHE CB . 27036 1 387 . 1 1 39 39 PHE N N 15 121.2508 0.0000 . 1 . . 27162 . . 39 PHE N . 27036 1 388 . 1 1 40 40 GLY H H 1 8.2982 0.0000 . 1 . . 24884 . . 40 GLY H . 27036 1 389 . 1 1 40 40 GLY HA2 H 1 3.7400 0.0000 . 2 . . 41890 . . 40 GLY HA2 . 27036 1 390 . 1 1 40 40 GLY HA3 H 1 3.7403 0.0000 . 2 . . . . . 40 GLY HA3 . 27036 1 391 . 1 1 40 40 GLY C C 13 173.6907 0.0000 . 1 . . 25249 . . 40 GLY C . 27036 1 392 . 1 1 40 40 GLY CA C 13 45.3215 0.0000 . 1 . . 25726 . . 40 GLY CA . 27036 1 393 . 1 1 40 40 GLY N N 15 110.1676 0.0000 . 1 . . 24885 . . 40 GLY N . 27036 1 394 . 1 1 41 41 TYR H H 1 8.0419 0.0000 . 1 . . 24131 . . 41 TYR H . 27036 1 395 . 1 1 41 41 TYR HA H 1 4.4160 0.0000 . 1 . . 40942 . . 41 TYR HA . 27036 1 396 . 1 1 41 41 TYR HB2 H 1 2.7990 0.0000 . 2 . . 40948 . . 41 TYR HB2 . 27036 1 397 . 1 1 41 41 TYR HB3 H 1 2.9010 0.0000 . 2 . . 40945 . . 41 TYR HB3 . 27036 1 398 . 1 1 41 41 TYR C C 13 175.8338 0.0000 . 1 . . 25453 . . 41 TYR C . 27036 1 399 . 1 1 41 41 TYR CA C 13 58.1899 0.0000 . 1 . . 26020 . . 41 TYR CA . 27036 1 400 . 1 1 41 41 TYR CB C 13 38.9372 0.0000 . 1 . . 32643 . . 41 TYR CB . 27036 1 401 . 1 1 41 41 TYR N N 15 119.8945 0.0000 . 1 . . 24132 . . 41 TYR N . 27036 1 402 . 1 1 42 42 GLU H H 1 8.3584 0.0000 . 1 . . 27140 . . 42 GLU H . 27036 1 403 . 1 1 42 42 GLU HA H 1 4.0783 0.0000 . 1 . . . . . 42 GLU HA . 27036 1 404 . 1 1 42 42 GLU HB2 H 1 1.7576 0.0000 . 2 . . . . . 42 GLU HB2 . 27036 1 405 . 1 1 42 42 GLU HB3 H 1 1.8479 0.0000 . 2 . . . . . 42 GLU HB3 . 27036 1 406 . 1 1 42 42 GLU HG2 H 1 2.0730 0.0000 . 2 . . 41299 . . 42 GLU HG2 . 27036 1 407 . 1 1 42 42 GLU HG3 H 1 2.0732 0.0000 . 2 . . . . . 42 GLU HG3 . 27036 1 408 . 1 1 42 42 GLU C C 13 175.6369 0.0000 . 1 . . 25195 . . 42 GLU C . 27036 1 409 . 1 1 42 42 GLU CA C 13 56.4358 0.0000 . 1 . . 25624 . . 42 GLU CA . 27036 1 410 . 1 1 42 42 GLU CB C 13 30.4649 0.0000 . 1 . . 23620 . . 42 GLU CB . 27036 1 411 . 1 1 42 42 GLU CG C 13 36.2963 0.0000 . 1 . . . . . 42 GLU CG . 27036 1 412 . 1 1 42 42 GLU N N 15 122.5728 0.0000 . 1 . . 27141 . . 42 GLU N . 27036 1 413 . 1 1 43 43 ALA H H 1 8.2439 0.0000 . 1 . . 27194 . . 43 ALA H . 27036 1 414 . 1 1 43 43 ALA HA H 1 4.1329 0.0000 . 1 . . . . . 43 ALA HA . 27036 1 415 . 1 1 43 43 ALA HB1 H 1 1.2351 0.0000 . 1 . . . . . 43 ALA HB1 . 27036 1 416 . 1 1 43 43 ALA HB2 H 1 1.2351 0.0000 . 1 . . . . . 43 ALA HB1 . 27036 1 417 . 1 1 43 43 ALA HB3 H 1 1.2351 0.0000 . 1 . . . . . 43 ALA HB1 . 27036 1 418 . 1 1 43 43 ALA C C 13 177.3553 0.0000 . 1 . . 25291 . . 43 ALA C . 27036 1 419 . 1 1 43 43 ALA CA C 13 52.4208 0.0000 . 1 . . 25762 . . 43 ALA CA . 27036 1 420 . 1 1 43 43 ALA CB C 13 19.2221 0.0000 . 1 . . 23281 . . 43 ALA CB . 27036 1 421 . 1 1 43 43 ALA N N 15 125.2356 0.0000 . 1 . . 27195 . . 43 ALA N . 27036 1 422 . 1 1 44 44 ARG H H 1 8.2171 0.0000 . 1 . . 23771 . . 44 ARG H . 27036 1 423 . 1 1 44 44 ARG C C 13 174.2628 0.0000 . 1 . . 25318 . . 44 ARG C . 27036 1 424 . 1 1 44 44 ARG CA C 13 53.9662 0.0000 . 1 . . 23887 . . 44 ARG CA . 27036 1 425 . 1 1 44 44 ARG CB C 13 30.3332 0.0000 . 1 . . 23890 . . 44 ARG CB . 27036 1 426 . 1 1 44 44 ARG N N 15 121.1534 0.0000 . 1 . . 23772 . . 44 ARG N . 27036 1 427 . 1 1 45 45 PRO HA H 1 4.3024 0.0000 . 1 . . . . . 45 PRO HA . 27036 1 428 . 1 1 45 45 PRO HB2 H 1 2.0930 0.0000 . 2 . . 41602 . . 45 PRO HB2 . 27036 1 429 . 1 1 45 45 PRO HB3 H 1 2.0935 0.0000 . 2 . . . . . 45 PRO HB3 . 27036 1 430 . 1 1 45 45 PRO HG2 H 1 1.6382 0.0000 . 2 . . . . . 45 PRO HG2 . 27036 1 431 . 1 1 45 45 PRO HG3 H 1 1.8606 0.0000 . 2 . . . . . 45 PRO HG3 . 27036 1 432 . 1 1 45 45 PRO HD2 H 1 3.4920 0.0000 . 2 . . 41629 . . 45 PRO HD2 . 27036 1 433 . 1 1 45 45 PRO HD3 H 1 3.4923 0.0000 . 2 . . . . . 45 PRO HD3 . 27036 1 434 . 1 1 45 45 PRO C C 13 176.9742 0.0000 . 1 . . 25354 . . 45 PRO C . 27036 1 435 . 1 1 45 45 PRO CA C 13 63.2055 0.0000 . 1 . . 26374 . . 45 PRO CA . 27036 1 436 . 1 1 45 45 PRO CB C 13 32.1204 0.0000 . 1 . . 26383 . . 45 PRO CB . 27036 1 437 . 1 1 45 45 PRO CG C 13 27.4430 0.0000 . 1 . . . . . 45 PRO CG . 27036 1 438 . 1 1 45 45 PRO CD C 13 50.6214 0.0000 . 1 . . . . . 45 PRO CD . 27036 1 439 . 1 1 45 45 PRO N N 15 136.9242 0.0000 . 1 . . . . . 45 PRO N . 27036 1 440 . 1 1 46 46 THR H H 1 8.1718 0.0000 . 1 . . 24599 . . 46 THR H . 27036 1 441 . 1 1 46 46 THR HA H 1 4.1330 0.0000 . 1 . . . . . 46 THR HA . 27036 1 442 . 1 1 46 46 THR HB H 1 4.0366 0.0000 . 1 . . . . . 46 THR HB . 27036 1 443 . 1 1 46 46 THR HG21 H 1 1.0491 0.0000 . 1 . . . . . 46 THR HG21 . 27036 1 444 . 1 1 46 46 THR HG22 H 1 1.0491 0.0000 . 1 . . . . . 46 THR HG21 . 27036 1 445 . 1 1 46 46 THR HG23 H 1 1.0491 0.0000 . 1 . . . . . 46 THR HG21 . 27036 1 446 . 1 1 46 46 THR C C 13 174.1960 0.0000 . 1 . . 25366 . . 46 THR C . 27036 1 447 . 1 1 46 46 THR CA C 13 61.8570 0.0000 . 1 . . 24592 . . 46 THR CA . 27036 1 448 . 1 1 46 46 THR CB C 13 69.9791 0.0000 . 1 . . 24601 . . 46 THR CB . 27036 1 449 . 1 1 46 46 THR CG2 C 13 21.6407 0.0000 . 1 . . . . . 46 THR CG2 . 27036 1 450 . 1 1 46 46 THR N N 15 113.9386 0.0000 . 1 . . 24600 . . 46 THR N . 27036 1 451 . 1 1 47 47 TYR H H 1 8.1278 0.0000 . 1 . . 23582 . . 47 TYR H . 27036 1 452 . 1 1 47 47 TYR HA H 1 4.4335 0.0000 . 1 . . . . . 47 TYR HA . 27036 1 453 . 1 1 47 47 TYR HB2 H 1 2.8500 0.0000 . 2 . . 41875 . . 47 TYR HB2 . 27036 1 454 . 1 1 47 47 TYR HB3 H 1 2.8503 0.0000 . 2 . . . . . 47 TYR HB3 . 27036 1 455 . 1 1 47 47 TYR C C 13 175.1691 0.0000 . 1 . . 25399 . . 47 TYR C . 27036 1 456 . 1 1 47 47 TYR CA C 13 57.8366 0.0000 . 1 . . 25930 . . 47 TYR CA . 27036 1 457 . 1 1 47 47 TYR CB C 13 38.9105 0.0000 . 1 . . 23581 . . 47 TYR CB . 27036 1 458 . 1 1 47 47 TYR N N 15 122.7274 0.0000 . 1 . . 23583 . . 47 TYR N . 27036 1 459 . 1 1 48 48 LYS H H 1 8.0662 0.0000 . 1 . . 23441 . . 48 LYS H . 27036 1 460 . 1 1 48 48 LYS HA H 1 4.1400 0.0000 . 1 . . 40876 . . 48 LYS HA . 27036 1 461 . 1 1 48 48 LYS HB2 H 1 1.5750 0.0000 . 2 . . 40867 . . 48 LYS HB2 . 27036 1 462 . 1 1 48 48 LYS HB3 H 1 1.5749 0.0000 . 2 . . . . . 48 LYS HB3 . 27036 1 463 . 1 1 48 48 LYS HG2 H 1 1.0880 0.0000 . 2 . . 40882 . . 48 LYS HG2 . 27036 1 464 . 1 1 48 48 LYS HG3 H 1 1.1931 0.0000 . 2 . . . . . 48 LYS HG3 . 27036 1 465 . 1 1 48 48 LYS HD2 H 1 1.4990 0.0000 . 2 . . 40870 . . 48 LYS HD2 . 27036 1 466 . 1 1 48 48 LYS HD3 H 1 1.4991 0.0000 . 2 . . . . . 48 LYS HD3 . 27036 1 467 . 1 1 48 48 LYS HE2 H 1 2.8360 0.0000 . 2 . . 40864 . . 48 LYS HE2 . 27036 1 468 . 1 1 48 48 LYS HE3 H 1 2.8357 0.0000 . 2 . . . . . 48 LYS HE3 . 27036 1 469 . 1 1 48 48 LYS C C 13 175.5251 0.0000 . 1 . . 25429 . . 48 LYS C . 27036 1 470 . 1 1 48 48 LYS CA C 13 55.6206 0.0000 . 1 . . 25966 . . 48 LYS CA . 27036 1 471 . 1 1 48 48 LYS CB C 13 33.4641 0.0000 . 1 . . 23476 . . 48 LYS CB . 27036 1 472 . 1 1 48 48 LYS CG C 13 24.6319 0.0000 . 1 . . . . . 48 LYS CG . 27036 1 473 . 1 1 48 48 LYS CD C 13 29.0197 0.0000 . 1 . . . . . 48 LYS CD . 27036 1 474 . 1 1 48 48 LYS CE C 13 41.5465 0.0000 . 1 . . . . . 48 LYS CE . 27036 1 475 . 1 1 48 48 LYS N N 15 124.3571 0.0000 . 1 . . 23442 . . 48 LYS N . 27036 1 476 . 1 1 49 49 LYS H H 1 8.3774 0.0000 . 1 . . 23393 . . 49 LYS H . 27036 1 477 . 1 1 49 49 LYS C C 13 174.9229 0.0000 . 1 . . 25165 . . 49 LYS C . 27036 1 478 . 1 1 49 49 LYS CA C 13 54.5937 0.0000 . 1 . . 23389 . . 49 LYS CA . 27036 1 479 . 1 1 49 49 LYS CB C 13 32.5816 0.0000 . 1 . . 23392 . . 49 LYS CB . 27036 1 480 . 1 1 49 49 LYS N N 15 124.8417 0.0000 . 1 . . 23394 . . 49 LYS N . 27036 1 481 . 1 1 50 50 PRO HA H 1 4.3209 0.0000 . 1 . . . . . 50 PRO HA . 27036 1 482 . 1 1 50 50 PRO HB2 H 1 2.1850 0.0000 . 2 . . 40927 . . 50 PRO HB2 . 27036 1 483 . 1 1 50 50 PRO HB3 H 1 2.1854 0.0000 . 2 . . . . . 50 PRO HB3 . 27036 1 484 . 1 1 50 50 PRO HG2 H 1 1.8496 0.0000 . 2 . . . . . 50 PRO HG2 . 27036 1 485 . 1 1 50 50 PRO HG3 H 1 1.9975 0.0000 . 2 . . . . . 50 PRO HG3 . 27036 1 486 . 1 1 50 50 PRO HD2 H 1 3.5470 0.0000 . 2 . . 40954 . . 50 PRO HD2 . 27036 1 487 . 1 1 50 50 PRO HD3 H 1 3.7540 0.0000 . 2 . . 40951 . . 50 PRO HD3 . 27036 1 488 . 1 1 50 50 PRO C C 13 177.0672 0.0000 . 1 . . 25204 . . 50 PRO C . 27036 1 489 . 1 1 50 50 PRO CA C 13 63.5208 0.0000 . 1 . . 26203 . . 50 PRO CA . 27036 1 490 . 1 1 50 50 PRO CB C 13 32.1525 0.0000 . 1 . . 26212 . . 50 PRO CB . 27036 1 491 . 1 1 50 50 PRO CG C 13 27.5411 0.0000 . 1 . . . . . 50 PRO CG . 27036 1 492 . 1 1 50 50 PRO CD C 13 50.8333 0.0000 . 1 . . . . . 50 PRO CD . 27036 1 493 . 1 1 50 50 PRO N N 15 137.7281 0.0000 . 1 . . . . . 50 PRO N . 27036 1 494 . 1 1 51 51 SER H H 1 8.3480 0.0000 . 1 . . 27143 . . 51 SER H . 27036 1 495 . 1 1 51 51 SER HA H 1 4.2799 0.0000 . 1 . . . . . 51 SER HA . 27036 1 496 . 1 1 51 51 SER HB2 H 1 3.7338 0.0000 . 2 . . . . . 51 SER HB2 . 27036 1 497 . 1 1 51 51 SER HB3 H 1 3.7918 0.0000 . 2 . . . . . 51 SER HB3 . 27036 1 498 . 1 1 51 51 SER C C 13 174.8348 0.0000 . 1 . . 36181 . . 51 SER C . 27036 1 499 . 1 1 51 51 SER CA C 13 58.6610 0.0000 . 1 . . 36173 . . 51 SER CA . 27036 1 500 . 1 1 51 51 SER CB C 13 63.7630 0.0000 . 1 . . 36177 . . 51 SER CB . 27036 1 501 . 1 1 51 51 SER N N 15 115.3502 0.0000 . 1 . . 27144 . . 51 SER N . 27036 1 502 . 1 1 52 52 GLU H H 1 8.4785 0.0000 . 1 . . 27964 . . 52 GLU H . 27036 1 503 . 1 1 52 52 GLU HA H 1 4.2661 0.0000 . 1 . . . . . 52 GLU HA . 27036 1 504 . 1 1 52 52 GLU HB2 H 1 1.8589 0.0000 . 2 . . . . . 52 GLU HB2 . 27036 1 505 . 1 1 52 52 GLU HB3 H 1 1.9959 0.0000 . 2 . . . . . 52 GLU HB3 . 27036 1 506 . 1 1 52 52 GLU HG2 H 1 2.1600 0.0000 . 2 . . 41677 . . 52 GLU HG2 . 27036 1 507 . 1 1 52 52 GLU HG3 H 1 2.1600 0.0000 . 2 . . . . . 52 GLU HG3 . 27036 1 508 . 1 1 52 52 GLU C C 13 176.7392 0.0000 . 1 . . 36165 . . 52 GLU C . 27036 1 509 . 1 1 52 52 GLU CA C 13 56.8114 0.0000 . 1 . . 36157 . . 52 GLU CA . 27036 1 510 . 1 1 52 52 GLU CB C 13 30.3979 0.0000 . 1 . . 36161 . . 52 GLU CB . 27036 1 511 . 1 1 52 52 GLU CG C 13 36.4411 0.0000 . 1 . . . . . 52 GLU CG . 27036 1 512 . 1 1 52 52 GLU N N 15 122.7875 0.0000 . 1 . . 27965 . . 52 GLU N . 27036 1 513 . 1 1 53 53 THR H H 1 8.1697 0.0000 . 1 . . 24542 . . 53 THR H . 27036 1 514 . 1 1 53 53 THR HA H 1 4.2074 0.0000 . 1 . . . . . 53 THR HA . 27036 1 515 . 1 1 53 53 THR HB H 1 4.0792 0.0000 . 1 . . . . . 53 THR HB . 27036 1 516 . 1 1 53 53 THR HG21 H 1 1.0660 0.0000 . 1 . . . . . 53 THR HG21 . 27036 1 517 . 1 1 53 53 THR HG22 H 1 1.0660 0.0000 . 1 . . . . . 53 THR HG21 . 27036 1 518 . 1 1 53 53 THR HG23 H 1 1.0660 0.0000 . 1 . . . . . 53 THR HG21 . 27036 1 519 . 1 1 53 53 THR C C 13 174.3867 0.0000 . 1 . . 36149 . . 53 THR C . 27036 1 520 . 1 1 53 53 THR CA C 13 62.1491 0.0000 . 1 . . 36143 . . 53 THR CA . 27036 1 521 . 1 1 53 53 THR CB C 13 69.8419 0.0000 . 1 . . 36147 . . 53 THR CB . 27036 1 522 . 1 1 53 53 THR CG2 C 13 21.5761 0.0000 . 1 . . . . . 53 THR CG2 . 27036 1 523 . 1 1 53 53 THR N N 15 114.5257 0.0000 . 1 . . 24543 . . 53 THR N . 27036 1 524 . 1 1 54 54 ASN H H 1 8.4226 0.0000 . 1 . . 45985 . . 54 ASN H . 27036 1 525 . 1 1 54 54 ASN HA H 1 4.5562 0.0000 . 1 . . . . . 54 ASN HA . 27036 1 526 . 1 1 54 54 ASN HB2 H 1 2.6390 0.0000 . 2 . . 41554 . . 54 ASN HB2 . 27036 1 527 . 1 1 54 54 ASN HB3 H 1 2.6393 0.0000 . 2 . . . . . 54 ASN HB3 . 27036 1 528 . 1 1 54 54 ASN C C 13 174.8903 0.0000 . 1 . . 36137 . . 54 ASN C . 27036 1 529 . 1 1 54 54 ASN CA C 13 53.3996 0.0000 . 1 . . 36133 . . 54 ASN CA . 27036 1 530 . 1 1 54 54 ASN CB C 13 39.0251 0.0000 . 1 . . 26359 . . 54 ASN CB . 27036 1 531 . 1 1 54 54 ASN N N 15 121.1653 0.0000 . 1 . . 45986 . . 54 ASN N . 27036 1 532 . 1 1 55 55 ALA H H 1 8.1910 0.0000 . 1 . . 27227 . . 55 ALA H . 27036 1 533 . 1 1 55 55 ALA HA H 1 4.1121 0.0000 . 1 . . . . . 55 ALA HA . 27036 1 534 . 1 1 55 55 ALA HB1 H 1 1.1467 0.0000 . 1 . . . . . 55 ALA HB1 . 27036 1 535 . 1 1 55 55 ALA HB2 H 1 1.1467 0.0000 . 1 . . . . . 55 ALA HB1 . 27036 1 536 . 1 1 55 55 ALA HB3 H 1 1.1467 0.0000 . 1 . . . . . 55 ALA HB1 . 27036 1 537 . 1 1 55 55 ALA C C 13 177.3241 0.0000 . 1 . . 25333 . . 55 ALA C . 27036 1 538 . 1 1 55 55 ALA CA C 13 52.8409 0.0000 . 1 . . 25843 . . 55 ALA CA . 27036 1 539 . 1 1 55 55 ALA CB C 13 19.0741 0.0000 . 1 . . 23518 . . 55 ALA CB . 27036 1 540 . 1 1 55 55 ALA N N 15 123.9468 0.0000 . 1 . . 27228 . . 55 ALA N . 27036 1 541 . 1 1 56 56 TYR H H 1 8.0841 0.0000 . 1 . . 24281 . . 56 TYR H . 27036 1 542 . 1 1 56 56 TYR HA H 1 4.4108 0.0000 . 1 . . . . . 56 TYR HA . 27036 1 543 . 1 1 56 56 TYR HB2 H 1 2.8150 0.0000 . 2 . . . . . 56 TYR HB2 . 27036 1 544 . 1 1 56 56 TYR HB3 H 1 2.9294 0.0000 . 2 . . . . . 56 TYR HB3 . 27036 1 545 . 1 1 56 56 TYR C C 13 175.5180 0.0000 . 1 . . 25417 . . 56 TYR C . 27036 1 546 . 1 1 56 56 TYR CA C 13 57.9004 0.0000 . 1 . . 25960 . . 56 TYR CA . 27036 1 547 . 1 1 56 56 TYR CB C 13 38.6254 0.0000 . 1 . . 24247 . . 56 TYR CB . 27036 1 548 . 1 1 56 56 TYR N N 15 118.5495 0.0000 . 1 . . 24282 . . 56 TYR N . 27036 1 549 . 1 1 57 57 ASN H H 1 8.2515 0.0000 . 1 . . 27191 . . 57 ASN H . 27036 1 550 . 1 1 57 57 ASN HA H 1 4.5688 0.0000 . 1 . . . . . 57 ASN HA . 27036 1 551 . 1 1 57 57 ASN HB2 H 1 2.5566 0.0000 . 2 . . . . . 57 ASN HB2 . 27036 1 552 . 1 1 57 57 ASN HB3 H 1 2.6661 0.0000 . 2 . . . . . 57 ASN HB3 . 27036 1 553 . 1 1 57 57 ASN C C 13 174.8334 0.0000 . 1 . . 36027 . . 57 ASN C . 27036 1 554 . 1 1 57 57 ASN CA C 13 53.1984 0.0000 . 1 . . 23971 . . 57 ASN CA . 27036 1 555 . 1 1 57 57 ASN CB C 13 39.0162 0.0000 . 1 . . 36023 . . 57 ASN CB . 27036 1 556 . 1 1 57 57 ASN N N 15 120.4332 0.0000 . 1 . . 27192 . . 57 ASN N . 27036 1 557 . 1 1 58 58 VAL H H 1 8.0460 0.0000 . 1 . . 27293 . . 58 VAL H . 27036 1 558 . 1 1 58 58 VAL HA H 1 4.0577 0.0000 . 1 . . . . . 58 VAL HA . 27036 1 559 . 1 1 58 58 VAL HB H 1 1.9723 0.0000 . 1 . . . . . 58 VAL HB . 27036 1 560 . 1 1 58 58 VAL HG11 H 1 0.7881 0.0000 . 2 . . . . . 58 VAL HG11 . 27036 1 561 . 1 1 58 58 VAL HG12 H 1 0.7881 0.0000 . 2 . . . . . 58 VAL HG11 . 27036 1 562 . 1 1 58 58 VAL HG13 H 1 0.7881 0.0000 . 2 . . . . . 58 VAL HG11 . 27036 1 563 . 1 1 58 58 VAL HG21 H 1 0.7880 0.0000 . 2 . . 41089 . . 58 VAL HG21 . 27036 1 564 . 1 1 58 58 VAL HG22 H 1 0.7880 0.0000 . 2 . . 41089 . . 58 VAL HG21 . 27036 1 565 . 1 1 58 58 VAL HG23 H 1 0.7880 0.0000 . 2 . . 41089 . . 58 VAL HG21 . 27036 1 566 . 1 1 58 58 VAL C C 13 176.3746 0.0000 . 1 . . 25450 . . 58 VAL C . 27036 1 567 . 1 1 58 58 VAL CA C 13 62.5381 0.0000 . 1 . . 26002 . . 58 VAL CA . 27036 1 568 . 1 1 58 58 VAL CB C 13 32.8001 0.0000 . 1 . . 24019 . . 58 VAL CB . 27036 1 569 . 1 1 58 58 VAL CG1 C 13 21.0310 0.0000 . 2 . . . . . 58 VAL CG1 . 27036 1 570 . 1 1 58 58 VAL CG2 C 13 21.0310 0.0000 . 2 . . 40444 . . 58 VAL CG2 . 27036 1 571 . 1 1 58 58 VAL N N 15 120.2387 0.0000 . 1 . . 27294 . . 58 VAL N . 27036 1 572 . 1 1 59 59 THR H H 1 8.3124 0.0000 . 1 . . 27167 . . 59 THR H . 27036 1 573 . 1 1 59 59 THR HA H 1 4.2894 0.0000 . 1 . . . . . 59 THR HA . 27036 1 574 . 1 1 59 59 THR HB H 1 4.0483 0.0000 . 1 . . . . . 59 THR HB . 27036 1 575 . 1 1 59 59 THR HG21 H 1 1.0273 0.0000 . 1 . . . . . 59 THR HG21 . 27036 1 576 . 1 1 59 59 THR HG22 H 1 1.0273 0.0000 . 1 . . . . . 59 THR HG21 . 27036 1 577 . 1 1 59 59 THR HG23 H 1 1.0273 0.0000 . 1 . . . . . 59 THR HG21 . 27036 1 578 . 1 1 59 59 THR C C 13 174.6092 0.0000 . 1 . . 25240 . . 59 THR C . 27036 1 579 . 1 1 59 59 THR CA C 13 62.0978 0.0000 . 1 . . 24301 . . 59 THR CA . 27036 1 580 . 1 1 59 59 THR CB C 13 69.9037 0.0000 . 1 . . 24295 . . 59 THR CB . 27036 1 581 . 1 1 59 59 THR CG2 C 13 21.5700 0.0000 . 1 . . . . . 59 THR CG2 . 27036 1 582 . 1 1 59 59 THR N N 15 117.9948 0.0000 . 1 . . 27168 . . 59 THR N . 27036 1 583 . 1 1 60 60 THR H H 1 8.1336 0.0000 . 1 . . 27260 . . 60 THR H . 27036 1 584 . 1 1 60 60 THR HA H 1 4.2313 0.0000 . 1 . . . . . 60 THR HA . 27036 1 585 . 1 1 60 60 THR HB H 1 4.0304 0.0000 . 1 . . . . . 60 THR HB . 27036 1 586 . 1 1 60 60 THR HG21 H 1 1.0172 0.0000 . 1 . . . . . 60 THR HG21 . 27036 1 587 . 1 1 60 60 THR HG22 H 1 1.0172 0.0000 . 1 . . . . . 60 THR HG21 . 27036 1 588 . 1 1 60 60 THR HG23 H 1 1.0172 0.0000 . 1 . . . . . 60 THR HG21 . 27036 1 589 . 1 1 60 60 THR C C 13 174.2731 0.0000 . 1 . . 37795 . . 60 THR C . 27036 1 590 . 1 1 60 60 THR CA C 13 61.8437 0.0000 . 1 . . 24385 . . 60 THR CA . 27036 1 591 . 1 1 60 60 THR CB C 13 69.8667 0.0000 . 1 . . 26164 . . 60 THR CB . 27036 1 592 . 1 1 60 60 THR CG2 C 13 21.5330 0.0000 . 1 . . . . . 60 THR CG2 . 27036 1 593 . 1 1 60 60 THR N N 15 116.3891 0.0000 . 1 . . 27261 . . 60 THR N . 27036 1 594 . 1 1 61 61 HIS H H 1 8.3778 0.0000 . 1 . . 25160 . . 61 HIS H . 27036 1 595 . 1 1 61 61 HIS HA H 1 3.7584 0.0000 . 1 . . . . . 61 HIS HA . 27036 1 596 . 1 1 61 61 HIS HB2 H 1 3.36040 0.0000 . 2 . . . . . 61 HIS HB2 . 27036 1 597 . 1 1 61 61 HIS HB3 H 1 3.21760 0.0000 . 2 . . . . . 61 HIS HB3 . 27036 1 598 . 1 1 61 61 HIS C C 13 175.6242 0.0000 . 1 . . 25162 . . 61 HIS C . 27036 1 599 . 1 1 61 61 HIS CA C 13 62.7297 0.0000 . 1 . . 27551 . . 61 HIS CA . 27036 1 600 . 1 1 61 61 HIS CB C 13 34.0338 0.0000 . 1 . . 27554 . . 61 HIS CB . 27036 1 601 . 1 1 61 61 HIS N N 15 121.9933 0.0000 . 1 . . 25161 . . 61 HIS N . 27036 1 602 . 1 1 62 62 ALA H H 1 8.5029 0.0000 . 1 . . 27549 . . 62 ALA H . 27036 1 603 . 1 1 62 62 ALA HA H 1 4.1680 0.0000 . 1 . . . . . 62 ALA HA . 27036 1 604 . 1 1 62 62 ALA HB1 H 1 1.2475 0.0000 . 1 . . . . . 62 ALA HB1 . 27036 1 605 . 1 1 62 62 ALA HB2 H 1 1.2475 0.0000 . 1 . . . . . 62 ALA HB1 . 27036 1 606 . 1 1 62 62 ALA HB3 H 1 1.2475 0.0000 . 1 . . . . . 62 ALA HB1 . 27036 1 607 . 1 1 62 62 ALA C C 13 177.4853 0.0000 . 1 . . 33793 . . 62 ALA C . 27036 1 608 . 1 1 62 62 ALA CA C 13 52.8994 0.0000 . 1 . . 27566 . . 62 ALA CA . 27036 1 609 . 1 1 62 62 ALA CB C 13 19.2348 0.0000 . 1 . . 33789 . . 62 ALA CB . 27036 1 610 . 1 1 62 62 ALA N N 15 124.8990 0.0000 . 1 . . 27550 . . 62 ALA N . 27036 1 611 . 1 1 63 63 ASP H H 1 8.3904 0.0000 . 1 . . 28746 . . 63 ASP H . 27036 1 612 . 1 1 63 63 ASP HA H 1 4.4636 0.0000 . 1 . . . . . 63 ASP HA . 27036 1 613 . 1 1 63 63 ASP HB2 H 1 2.6140 0.0000 . 2 . . 40915 . . 63 ASP HB2 . 27036 1 614 . 1 1 63 63 ASP HB3 H 1 2.6143 0.0000 . 2 . . . . . 63 ASP HB3 . 27036 1 615 . 1 1 63 63 ASP C C 13 177.0508 0.0000 . 1 . . 33777 . . 63 ASP C . 27036 1 616 . 1 1 63 63 ASP CA C 13 54.2629 0.0000 . 1 . . 33769 . . 63 ASP CA . 27036 1 617 . 1 1 63 63 ASP CB C 13 41.1175 0.0000 . 1 . . 33773 . . 63 ASP CB . 27036 1 618 . 1 1 63 63 ASP N N 15 119.4220 0.0000 . 1 . . 28747 . . 63 ASP N . 27036 1 619 . 1 1 64 64 GLY H H 1 8.3883 0.0000 . 1 . . 24932 . . 64 GLY H . 27036 1 620 . 1 1 64 64 GLY HA2 H 1 3.8446 0.0000 . 2 . . . . . 64 GLY HA2 . 27036 1 621 . 1 1 64 64 GLY HA3 H 1 3.9328 0.0000 . 2 . . . . . 64 GLY HA3 . 27036 1 622 . 1 1 64 64 GLY C C 13 174.8183 0.0000 . 1 . . 25156 . . 64 GLY C . 27036 1 623 . 1 1 64 64 GLY CA C 13 45.7155 0.0000 . 1 . . 25600 . . 64 GLY CA . 27036 1 624 . 1 1 64 64 GLY N N 15 109.3633 0.0000 . 1 . . 24933 . . 64 GLY N . 27036 1 625 . 1 1 65 65 THR H H 1 8.1378 0.0000 . 1 . . 45522 . . 65 THR H . 27036 1 626 . 1 1 65 65 THR HA H 1 4.3227 0.0000 . 1 . . . . . 65 THR HA . 27036 1 627 . 1 1 65 65 THR HB H 1 4.1258 0.0000 . 1 . . . . . 65 THR HB . 27036 1 628 . 1 1 65 65 THR HG21 H 1 1.0744 0.0000 . 1 . . . . . 65 THR HG21 . 27036 1 629 . 1 1 65 65 THR HG22 H 1 1.0744 0.0000 . 1 . . . . . 65 THR HG21 . 27036 1 630 . 1 1 65 65 THR HG23 H 1 1.0744 0.0000 . 1 . . . . . 65 THR HG21 . 27036 1 631 . 1 1 65 65 THR C C 13 174.5807 0.0000 . 1 . . 25384 . . 65 THR C . 27036 1 632 . 1 1 65 65 THR CA C 13 62.4208 0.0000 . 1 . . 31743 . . 65 THR CA . 27036 1 633 . 1 1 65 65 THR CB C 13 70.0260 0.0000 . 1 . . 29795 . . 65 THR CB . 27036 1 634 . 1 1 65 65 THR CG2 C 13 21.6029 0.0000 . 1 . . . . . 65 THR CG2 . 27036 1 635 . 1 1 65 65 THR N N 15 113.6347 0.0000 . 1 . . 45523 . . 65 THR N . 27036 1 636 . 1 1 66 66 ALA H H 1 8.3241 0.0000 . 1 . . 29829 . . 66 ALA H . 27036 1 637 . 1 1 66 66 ALA HA H 1 4.2971 0.0000 . 1 . . . . . 66 ALA HA . 27036 1 638 . 1 1 66 66 ALA HB1 H 1 1.2048 0.0000 . 1 . . . . . 66 ALA HB1 . 27036 1 639 . 1 1 66 66 ALA HB2 H 1 1.2048 0.0000 . 1 . . . . . 66 ALA HB1 . 27036 1 640 . 1 1 66 66 ALA HB3 H 1 1.2048 0.0000 . 1 . . . . . 66 ALA HB1 . 27036 1 641 . 1 1 66 66 ALA C C 13 177.7713 0.0000 . 1 . . 29825 . . 66 ALA C . 27036 1 642 . 1 1 66 66 ALA CA C 13 52.6437 0.0000 . 1 . . 29822 . . 66 ALA CA . 27036 1 643 . 1 1 66 66 ALA CB C 13 19.4279 0.0000 . 1 . . 29816 . . 66 ALA CB . 27036 1 644 . 1 1 66 66 ALA N N 15 125.8777 0.0000 . 1 . . 29830 . . 66 ALA N . 27036 1 645 . 1 1 67 67 THR H H 1 8.0590 0.0000 . 1 . . 37730 . . 67 THR H . 27036 1 646 . 1 1 67 67 THR HA H 1 4.1405 0.0000 . 1 . . . . . 67 THR HA . 27036 1 647 . 1 1 67 67 THR HB H 1 3.9990 0.0000 . 1 . . . . . 67 THR HB . 27036 1 648 . 1 1 67 67 THR HG21 H 1 0.9681 0.0000 . 1 . . . . . 67 THR HG21 . 27036 1 649 . 1 1 67 67 THR HG22 H 1 0.9681 0.0000 . 1 . . . . . 67 THR HG21 . 27036 1 650 . 1 1 67 67 THR HG23 H 1 0.9681 0.0000 . 1 . . . . . 67 THR HG21 . 27036 1 651 . 1 1 67 67 THR C C 13 174.4376 0.0000 . 1 . . 25441 . . 67 THR C . 27036 1 652 . 1 1 67 67 THR CA C 13 61.8990 0.0000 . 1 . . 24712 . . 67 THR CA . 27036 1 653 . 1 1 67 67 THR CB C 13 69.9819 0.0000 . 1 . . 26308 . . 67 THR CB . 27036 1 654 . 1 1 67 67 THR CG2 C 13 21.5685 0.0000 . 1 . . . . . 67 THR CG2 . 27036 1 655 . 1 1 67 67 THR N N 15 113.0203 0.0000 . 1 . . 37731 . . 67 THR N . 27036 1 656 . 1 1 68 68 TYR H H 1 8.2272 0.0000 . 1 . . 23648 . . 68 TYR H . 27036 1 657 . 1 1 68 68 TYR HA H 1 4.4491 0.0000 . 1 . . . . . 68 TYR HA . 27036 1 658 . 1 1 68 68 TYR HB2 H 1 2.8258 0.0000 . 2 . . . . . 68 TYR HB2 . 27036 1 659 . 1 1 68 68 TYR HB3 H 1 2.9342 0.0000 . 2 . . . . . 68 TYR HB3 . 27036 1 660 . 1 1 68 68 TYR C C 13 176.4590 0.0000 . 1 . . 25297 . . 68 TYR C . 27036 1 661 . 1 1 68 68 TYR CA C 13 58.1837 0.0000 . 1 . . 23650 . . 68 TYR CA . 27036 1 662 . 1 1 68 68 TYR CB C 13 38.7780 0.0000 . 1 . . 23647 . . 68 TYR CB . 27036 1 663 . 1 1 68 68 TYR N N 15 122.3833 0.0000 . 1 . . 23649 . . 68 TYR N . 27036 1 664 . 1 1 69 69 GLY H H 1 8.3381 0.0000 . 1 . . 45888 . . 69 GLY H . 27036 1 665 . 1 1 69 69 GLY HA2 H 1 3.7765 0.0000 . 2 . . . . . 69 GLY HA2 . 27036 1 666 . 1 1 69 69 GLY HA3 H 1 3.8312 0.0000 . 2 . . . . . 69 GLY HA3 . 27036 1 667 . 1 1 69 69 GLY C C 13 174.1610 0.0000 . 1 . . 29510 . . 69 GLY C . 27036 1 668 . 1 1 69 69 GLY CA C 13 45.4280 0.0000 . 1 . . 29492 . . 69 GLY CA . 27036 1 669 . 1 1 69 69 GLY N N 15 110.5280 0.0000 . 1 . . 45889 . . 69 GLY N . 27036 1 670 . 1 1 70 70 SER H H 1 8.1864 0.0000 . 1 . . 24428 . . 70 SER H . 27036 1 671 . 1 1 70 70 SER HA H 1 4.4160 0.0000 . 1 . . . . . 70 SER HA . 27036 1 672 . 1 1 70 70 SER HB2 H 1 3.74853 0.0000 . 2 . . . . . 70 SER HB2 . 27036 1 673 . 1 1 70 70 SER HB3 H 1 3.74853 0.0000 . 2 . . . . . 70 SER HB3 . 27036 1 674 . 1 1 70 70 SER C C 13 174.6188 0.0000 . 1 . . 31371 . . 70 SER C . 27036 1 675 . 1 1 70 70 SER CA C 13 58.4284 0.0000 . 1 . . 25861 . . 70 SER CA . 27036 1 676 . 1 1 70 70 SER CB C 13 63.9855 0.0000 . 1 . . 24430 . . 70 SER CB . 27036 1 677 . 1 1 70 70 SER N N 15 115.6367 0.0000 . 1 . . 24429 . . 70 SER N . 27036 1 678 . 1 1 71 71 ARG H H 1 8.3837 0.0000 . 1 . . 29044 . . 71 ARG H . 27036 1 679 . 1 1 71 71 ARG HA H 1 4.2623 0.0000 . 1 . . . . . 71 ARG HA . 27036 1 680 . 1 1 71 71 ARG HB2 H 1 1.6339 0.0000 . 2 . . . . . 71 ARG HB2 . 27036 1 681 . 1 1 71 71 ARG HB3 H 1 1.7462 0.0000 . 2 . . . . . 71 ARG HB3 . 27036 1 682 . 1 1 71 71 ARG HG2 H 1 1.5050 0.0000 . 2 . . 43232 . . 71 ARG HG2 . 27036 1 683 . 1 1 71 71 ARG HG3 H 1 1.5047 0.0000 . 2 . . . . . 71 ARG HG3 . 27036 1 684 . 1 1 71 71 ARG HD2 H 1 3.0380 0.0000 . 2 . . 41647 . . 71 ARG HD2 . 27036 1 685 . 1 1 71 71 ARG HD3 H 1 3.0376 0.0000 . 2 . . . . . 71 ARG HD3 . 27036 1 686 . 1 1 71 71 ARG C C 13 176.2377 0.0000 . 1 . . 29067 . . 71 ARG C . 27036 1 687 . 1 1 71 71 ARG CA C 13 56.2889 0.0000 . 1 . . 29052 . . 71 ARG CA . 27036 1 688 . 1 1 71 71 ARG CB C 13 30.7679 0.0000 . 1 . . 29064 . . 71 ARG CB . 27036 1 689 . 1 1 71 71 ARG CG C 13 27.1266 0.0000 . 1 . . . . . 71 ARG CG . 27036 1 690 . 1 1 71 71 ARG CD C 13 43.3551 0.0000 . 1 . . . . . 71 ARG CD . 27036 1 691 . 1 1 71 71 ARG N N 15 122.7468 0.0000 . 1 . . 29045 . . 71 ARG N . 27036 1 692 . 1 1 72 72 VAL H H 1 8.1730 0.0000 . 1 . . 26981 . . 72 VAL H . 27036 1 693 . 1 1 72 72 VAL HA H 1 4.0583 0.0000 . 1 . . . . . 72 VAL HA . 27036 1 694 . 1 1 72 72 VAL HB H 1 1.9470 0.0000 . 1 . . . . . 72 VAL HB . 27036 1 695 . 1 1 72 72 VAL HG11 H 1 0.8064 0.0000 . 2 . . . . . 72 VAL HG11 . 27036 1 696 . 1 1 72 72 VAL HG12 H 1 0.8064 0.0000 . 2 . . . . . 72 VAL HG11 . 27036 1 697 . 1 1 72 72 VAL HG13 H 1 0.8064 0.0000 . 2 . . . . . 72 VAL HG11 . 27036 1 698 . 1 1 72 72 VAL HG21 H 1 0.8060 0.0000 . 2 . . 41263 . . 72 VAL HG21 . 27036 1 699 . 1 1 72 72 VAL HG22 H 1 0.8060 0.0000 . 2 . . 41263 . . 72 VAL HG21 . 27036 1 700 . 1 1 72 72 VAL HG23 H 1 0.8060 0.0000 . 2 . . 41263 . . 72 VAL HG21 . 27036 1 701 . 1 1 72 72 VAL C C 13 176.2833 0.0000 . 1 . . 25270 . . 72 VAL C . 27036 1 702 . 1 1 72 72 VAL CA C 13 62.4462 0.0000 . 1 . . 23860 . . 72 VAL CA . 27036 1 703 . 1 1 72 72 VAL CB C 13 32.7328 0.0000 . 1 . . 23866 . . 72 VAL CB . 27036 1 704 . 1 1 72 72 VAL CG1 C 13 21.0179 0.0000 . 2 . . . . . 72 VAL CG1 . 27036 1 705 . 1 1 72 72 VAL CG2 C 13 21.0180 0.0000 . 2 . . 40426 . . 72 VAL CG2 . 27036 1 706 . 1 1 72 72 VAL N N 15 121.2071 0.0000 . 1 . . 26982 . . 72 VAL N . 27036 1 707 . 1 1 73 73 THR H H 1 8.2583 0.0000 . 1 . . 24227 . . 73 THR H . 27036 1 708 . 1 1 73 73 THR HA H 1 4.2402 0.0000 . 1 . . . . . 73 THR HA . 27036 1 709 . 1 1 73 73 THR HB H 1 4.1033 0.0000 . 1 . . . . . 73 THR HB . 27036 1 710 . 1 1 73 73 THR HG21 H 1 1.0880 0.0000 . 1 . . . . . 73 THR HG21 . 27036 1 711 . 1 1 73 73 THR HG22 H 1 1.0880 0.0000 . 1 . . . . . 73 THR HG21 . 27036 1 712 . 1 1 73 73 THR HG23 H 1 1.0880 0.0000 . 1 . . . . . 73 THR HG21 . 27036 1 713 . 1 1 73 73 THR C C 13 174.0646 0.0000 . 1 . . 25276 . . 73 THR C . 27036 1 714 . 1 1 73 73 THR CA C 13 61.8350 0.0000 . 1 . . 24226 . . 73 THR CA . 27036 1 715 . 1 1 73 73 THR CB C 13 70.0010 0.0000 . 1 . . 24223 . . 73 THR CB . 27036 1 716 . 1 1 73 73 THR CG2 C 13 21.7412 0.0000 . 1 . . . . . 73 THR CG2 . 27036 1 717 . 1 1 73 73 THR N N 15 118.6822 0.0000 . 1 . . 24228 . . 73 THR N . 27036 1 718 . 1 1 74 74 LYS H H 1 8.3490 0.0000 . 1 . . 27149 . . 74 LYS H . 27036 1 719 . 1 1 74 74 LYS HA H 1 4.2760 0.0000 . 1 . . . . . 74 LYS HA . 27036 1 720 . 1 1 74 74 LYS HB2 H 1 1.7380 0.0000 . 2 . . 41782 . . 74 LYS HB2 . 27036 1 721 . 1 1 74 74 LYS HB3 H 1 1.7380 0.0000 . 2 . . . . . 74 LYS HB3 . 27036 1 722 . 1 1 74 74 LYS HG2 H 1 1.3000 0.0000 . 2 . . 41788 . . 74 LYS HG2 . 27036 1 723 . 1 1 74 74 LYS HG3 H 1 1.2996 0.0000 . 2 . . . . . 74 LYS HG3 . 27036 1 724 . 1 1 74 74 LYS HD2 H 1 1.6370 0.0000 . 2 . . 41785 . . 74 LYS HD2 . 27036 1 725 . 1 1 74 74 LYS HD3 H 1 1.6370 0.0000 . 2 . . . . . 74 LYS HD3 . 27036 1 726 . 1 1 74 74 LYS HE2 H 1 2.8470 0.0000 . 2 . . 42045 . . 74 LYS HE2 . 27036 1 727 . 1 1 74 74 LYS HE3 H 1 2.8465 0.0000 . 2 . . . . . 74 LYS HE3 . 27036 1 728 . 1 1 74 74 LYS C C 13 175.4499 0.0000 . 1 . . 33569 . . 74 LYS C . 27036 1 729 . 1 1 74 74 LYS CA C 13 56.3282 0.0000 . 1 . . 23464 . . 74 LYS CA . 27036 1 730 . 1 1 74 74 LYS CB C 13 33.2618 0.0000 . 1 . . 33565 . . 74 LYS CB . 27036 1 731 . 1 1 74 74 LYS CG C 13 24.6736 0.0000 . 1 . . . . . 74 LYS CG . 27036 1 732 . 1 1 74 74 LYS CD C 13 29.1093 0.0000 . 1 . . . . . 74 LYS CD . 27036 1 733 . 1 1 74 74 LYS CE C 13 42.1829 0.0000 . 1 . . . . . 74 LYS CE . 27036 1 734 . 1 1 74 74 LYS N N 15 124.4812 0.0000 . 1 . . 27150 . . 74 LYS N . 27036 1 735 . 1 1 75 75 CYS H H 1 8.1139 0.0000 . 1 . . 23195 . . 75 CYS H . 27036 1 736 . 1 1 75 75 CYS C C 13 178.8607 0.0000 . 1 . . 25405 . . 75 CYS C . 27036 1 737 . 1 1 75 75 CYS CA C 13 56.9298 0.0000 . 1 . . 33877 . . 75 CYS CA . 27036 1 738 . 1 1 75 75 CYS CB C 13 36.7761 0.0000 . 1 . . 23206 . . 75 CYS CB . 27036 1 739 . 1 1 75 75 CYS N N 15 125.7760 0.0000 . 1 . . 23196 . . 75 CYS N . 27036 1 stop_ save_