data_27087 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27087 _Entry.Title ; 1H, 15N, and 13C resonance assignments of Staphylococcus aureus extracellular adherence protein domain 3 from triple resonance NMR experiments ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2017-04-28 _Entry.Accession_date 2017-04-28 _Entry.Last_release_date 2017-04-28 _Entry.Original_release_date 2017-04-28 _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 . _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 Alvaro Herrera . I. . . 27087 2 Brian Geisbrecht . V. . . 27087 3 Om Prakash . . . . 27087 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Department of Biochemistry and Molecular Biophysics, Kansas State University' . 27087 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27087 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 225 27087 '15N chemical shifts' 81 27087 '1H chemical shifts' 81 27087 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 . . 2018-04-10 2017-04-28 update BMRB 'update entry citation' 27087 1 . . 2018-02-02 2017-04-28 original author 'original release' 27087 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27087 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 29372458 _Citation.Full_citation . _Citation.Title ; 1H, 15N, and 13C resonance assignments of the third domain from the S. aureus innate immune evasion protein Eap ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biomol. NMR Assignments' _Citation.Journal_name_full . _Citation.Journal_volume 12 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _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 175 _Citation.Page_last 178 _Citation.Year 2018 _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 Alvaro Herrera . I. . . 27087 1 2 Nicoleta Ploscariu . T. . . 27087 1 3 Brian Geisbrecht . V. . . 27087 1 4 Om Prakash . . . . 27087 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27087 _Assembly.ID 1 _Assembly.Name 'Extracellular Adherence Protein domain 3' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _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 'Extracellular Adherence Protein domain 3' 1 $Extracellular_Adherence_Protein_domain_3 A . yes native no no . . . 27087 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Extracellular_Adherence_Protein_domain_3 _Entity.Sf_category entity _Entity.Sf_framecode Extracellular_Adherence_Protein_domain_3 _Entity.Entry_ID 27087 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Extracellular_Adherence_Protein_domain_3 _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 ; GSTVPYSINLNGTSTNILSN LSFSNKPWTNYKNLTSQIKS VLKHDRGISEQDLKYAKKAY YTVYFKNGGKRILQLNSKNY TANLVHAKDVKRIEITVK ; _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 98 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _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 . _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 . GLY . 27087 1 2 . SER . 27087 1 3 . THR . 27087 1 4 . VAL . 27087 1 5 . PRO . 27087 1 6 . TYR . 27087 1 7 . SER . 27087 1 8 . ILE . 27087 1 9 . ASN . 27087 1 10 . LEU . 27087 1 11 . ASN . 27087 1 12 . GLY . 27087 1 13 . THR . 27087 1 14 . SER . 27087 1 15 . THR . 27087 1 16 . ASN . 27087 1 17 . ILE . 27087 1 18 . LEU . 27087 1 19 . SER . 27087 1 20 . ASN . 27087 1 21 . LEU . 27087 1 22 . SER . 27087 1 23 . PHE . 27087 1 24 . SER . 27087 1 25 . ASN . 27087 1 26 . LYS . 27087 1 27 . PRO . 27087 1 28 . TRP . 27087 1 29 . THR . 27087 1 30 . ASN . 27087 1 31 . TYR . 27087 1 32 . LYS . 27087 1 33 . ASN . 27087 1 34 . LEU . 27087 1 35 . THR . 27087 1 36 . SER . 27087 1 37 . GLN . 27087 1 38 . ILE . 27087 1 39 . LYS . 27087 1 40 . SER . 27087 1 41 . VAL . 27087 1 42 . LEU . 27087 1 43 . LYS . 27087 1 44 . HIS . 27087 1 45 . ASP . 27087 1 46 . ARG . 27087 1 47 . GLY . 27087 1 48 . ILE . 27087 1 49 . SER . 27087 1 50 . GLU . 27087 1 51 . GLN . 27087 1 52 . ASP . 27087 1 53 . LEU . 27087 1 54 . LYS . 27087 1 55 . TYR . 27087 1 56 . ALA . 27087 1 57 . LYS . 27087 1 58 . LYS . 27087 1 59 . ALA . 27087 1 60 . TYR . 27087 1 61 . TYR . 27087 1 62 . THR . 27087 1 63 . VAL . 27087 1 64 . TYR . 27087 1 65 . PHE . 27087 1 66 . LYS . 27087 1 67 . ASN . 27087 1 68 . GLY . 27087 1 69 . GLY . 27087 1 70 . LYS . 27087 1 71 . ARG . 27087 1 72 . ILE . 27087 1 73 . LEU . 27087 1 74 . GLN . 27087 1 75 . LEU . 27087 1 76 . ASN . 27087 1 77 . SER . 27087 1 78 . LYS . 27087 1 79 . ASN . 27087 1 80 . TYR . 27087 1 81 . THR . 27087 1 82 . ALA . 27087 1 83 . ASN . 27087 1 84 . LEU . 27087 1 85 . VAL . 27087 1 86 . HIS . 27087 1 87 . ALA . 27087 1 88 . LYS . 27087 1 89 . ASP . 27087 1 90 . VAL . 27087 1 91 . LYS . 27087 1 92 . ARG . 27087 1 93 . ILE . 27087 1 94 . GLU . 27087 1 95 . ILE . 27087 1 96 . THR . 27087 1 97 . VAL . 27087 1 98 . LYS . 27087 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 . GLY 1 1 27087 1 . SER 2 2 27087 1 . THR 3 3 27087 1 . VAL 4 4 27087 1 . PRO 5 5 27087 1 . TYR 6 6 27087 1 . SER 7 7 27087 1 . ILE 8 8 27087 1 . ASN 9 9 27087 1 . LEU 10 10 27087 1 . ASN 11 11 27087 1 . GLY 12 12 27087 1 . THR 13 13 27087 1 . SER 14 14 27087 1 . THR 15 15 27087 1 . ASN 16 16 27087 1 . ILE 17 17 27087 1 . LEU 18 18 27087 1 . SER 19 19 27087 1 . ASN 20 20 27087 1 . LEU 21 21 27087 1 . SER 22 22 27087 1 . PHE 23 23 27087 1 . SER 24 24 27087 1 . ASN 25 25 27087 1 . LYS 26 26 27087 1 . PRO 27 27 27087 1 . TRP 28 28 27087 1 . THR 29 29 27087 1 . ASN 30 30 27087 1 . TYR 31 31 27087 1 . LYS 32 32 27087 1 . ASN 33 33 27087 1 . LEU 34 34 27087 1 . THR 35 35 27087 1 . SER 36 36 27087 1 . GLN 37 37 27087 1 . ILE 38 38 27087 1 . LYS 39 39 27087 1 . SER 40 40 27087 1 . VAL 41 41 27087 1 . LEU 42 42 27087 1 . LYS 43 43 27087 1 . HIS 44 44 27087 1 . ASP 45 45 27087 1 . ARG 46 46 27087 1 . GLY 47 47 27087 1 . ILE 48 48 27087 1 . SER 49 49 27087 1 . GLU 50 50 27087 1 . GLN 51 51 27087 1 . ASP 52 52 27087 1 . LEU 53 53 27087 1 . LYS 54 54 27087 1 . TYR 55 55 27087 1 . ALA 56 56 27087 1 . LYS 57 57 27087 1 . LYS 58 58 27087 1 . ALA 59 59 27087 1 . TYR 60 60 27087 1 . TYR 61 61 27087 1 . THR 62 62 27087 1 . VAL 63 63 27087 1 . TYR 64 64 27087 1 . PHE 65 65 27087 1 . LYS 66 66 27087 1 . ASN 67 67 27087 1 . GLY 68 68 27087 1 . GLY 69 69 27087 1 . LYS 70 70 27087 1 . ARG 71 71 27087 1 . ILE 72 72 27087 1 . LEU 73 73 27087 1 . GLN 74 74 27087 1 . LEU 75 75 27087 1 . ASN 76 76 27087 1 . SER 77 77 27087 1 . LYS 78 78 27087 1 . ASN 79 79 27087 1 . TYR 80 80 27087 1 . THR 81 81 27087 1 . ALA 82 82 27087 1 . ASN 83 83 27087 1 . LEU 84 84 27087 1 . VAL 85 85 27087 1 . HIS 86 86 27087 1 . ALA 87 87 27087 1 . LYS 88 88 27087 1 . ASP 89 89 27087 1 . VAL 90 90 27087 1 . LYS 91 91 27087 1 . ARG 92 92 27087 1 . ILE 93 93 27087 1 . GLU 94 94 27087 1 . ILE 95 95 27087 1 . THR 96 96 27087 1 . VAL 97 97 27087 1 . LYS 98 98 27087 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 27087 _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 $Extracellular_Adherence_Protein_domain_3 . 1280 organism . 'Staphylococcus aureus' 'Staphylococcus aureus' . . Bacteria . Staphylococcus aureus . . . . . . . . . . . . . 27087 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 27087 _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 $Extracellular_Adherence_Protein_domain_3 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pT7HMT . . . 27087 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27087 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 'Extracellular Adherence Protein domain 3' '[U-99% 13C; U-99% 15N]' . . 1 $Extracellular_Adherence_Protein_domain_3 . . 0.75 0.5 1.0 mM . . . . 27087 1 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 27087 _Sample_condition_list.ID 1 _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' 60 . mM 27087 1 pH 6.5 . pH 27087 1 pressure 1 . atm 27087 1 temperature 273 . K 27087 1 stop_ save_ ############################ # Computer software used # ############################ save_VNMRJ _Software.Sf_category software _Software.Sf_framecode VNMRJ _Software.Entry_ID 27087 _Software.ID 1 _Software.Type . _Software.Name VNMRJ _Software.Version 4.1 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Varian . . 27087 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 27087 1 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 27087 _Software.ID 2 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 27087 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 27087 2 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 27087 _Software.ID 3 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 27087 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 27087 3 stop_ save_ save_Cara _Software.Sf_category software _Software.Sf_framecode Cara _Software.Entry_ID 27087 _Software.ID 4 _Software.Type . _Software.Name Cara _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 27087 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 27087 4 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 27087 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 27087 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model VNMRS _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 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 27087 _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 . 800 . . . 27087 1 2 spectrometer_2 Varian VNMRS . 500 . . . 27087 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 27087 _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 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 27087 1 2 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27087 1 3 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27087 1 4 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27087 1 5 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27087 1 6 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27087 1 7 '3D HCACO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27087 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 27087 _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 water protons . . . . ppm 4.74 internal indirect 0.25144 . . . . . 27087 1 H 1 water protons . . . . ppm 4.74 internal direct 1.0 . . . . . 27087 1 N 15 water protons . . . . ppm 4.74 internal indirect 0.1013 . . . . . 27087 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 27087 _Assigned_chem_shift_list.ID 1 _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 $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' . . . 27087 1 2 '3D HNCO' . . . 27087 1 3 '3D HNCA' . . . 27087 1 4 '3D HNCACB' . . . 27087 1 5 '3D HN(CO)CA' . . . 27087 1 6 '3D CBCA(CO)NH' . . . 27087 1 7 '3D HCACO' . . . 27087 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 4 $Cara . . 27087 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 3 3 THR H H 1 8.067 0.020 . 1 . . . . . 3 THR H . 27087 1 2 . 1 1 3 3 THR C C 13 173.609 0.3 . 1 . . . . . 3 THR C . 27087 1 3 . 1 1 3 3 THR CA C 13 62.049 0.3 . 1 . . . . . 3 THR CA . 27087 1 4 . 1 1 3 3 THR CB C 13 70.185 0.3 . 1 . . . . . 3 THR CB . 27087 1 5 . 1 1 3 3 THR N N 15 115.691 0.3 . 1 . . . . . 3 THR N . 27087 1 6 . 1 1 7 7 SER H H 1 8.296 0.020 . 1 . . . . . 7 SER H . 27087 1 7 . 1 1 7 7 SER C C 13 173.065 0.3 . 1 . . . . . 7 SER C . 27087 1 8 . 1 1 7 7 SER CA C 13 56.225 0.3 . 1 . . . . . 7 SER CA . 27087 1 9 . 1 1 7 7 SER CB C 13 66.462 0.3 . 1 . . . . . 7 SER CB . 27087 1 10 . 1 1 7 7 SER N N 15 112.347 0.3 . 1 . . . . . 7 SER N . 27087 1 11 . 1 1 8 8 ILE H H 1 8.648 0.020 . 1 . . . . . 8 ILE H . 27087 1 12 . 1 1 8 8 ILE C C 13 174.022 0.3 . 1 . . . . . 8 ILE C . 27087 1 13 . 1 1 8 8 ILE CA C 13 60.686 0.3 . 1 . . . . . 8 ILE CA . 27087 1 14 . 1 1 8 8 ILE CB C 13 40.674 0.3 . 1 . . . . . 8 ILE CB . 27087 1 15 . 1 1 8 8 ILE N N 15 120.899 0.3 . 1 . . . . . 8 ILE N . 27087 1 16 . 1 1 9 9 ASN H H 1 9.405 0.020 . 1 . . . . . 9 ASN H . 27087 1 17 . 1 1 9 9 ASN C C 13 173.376 0.3 . 1 . . . . . 9 ASN C . 27087 1 18 . 1 1 9 9 ASN CA C 13 52.673 0.3 . 1 . . . . . 9 ASN CA . 27087 1 19 . 1 1 9 9 ASN CB C 13 39.078 0.3 . 1 . . . . . 9 ASN CB . 27087 1 20 . 1 1 9 9 ASN N N 15 128.661 0.3 . 1 . . . . . 9 ASN N . 27087 1 21 . 1 1 10 10 LEU H H 1 8.249 0.020 . 1 . . . . . 10 LEU H . 27087 1 22 . 1 1 10 10 LEU C C 13 176.935 0.3 . 1 . . . . . 10 LEU C . 27087 1 23 . 1 1 10 10 LEU CA C 13 53.326 0.3 . 1 . . . . . 10 LEU CA . 27087 1 24 . 1 1 10 10 LEU CB C 13 43.912 0.3 . 1 . . . . . 10 LEU CB . 27087 1 25 . 1 1 10 10 LEU N N 15 124.161 0.3 . 1 . . . . . 10 LEU N . 27087 1 26 . 1 1 11 11 ASN H H 1 9.335 0.020 . 1 . . . . . 11 ASN H . 27087 1 27 . 1 1 11 11 ASN C C 13 175.240 0.3 . 1 . . . . . 11 ASN C . 27087 1 28 . 1 1 11 11 ASN CA C 13 54.378 0.3 . 1 . . . . . 11 ASN CA . 27087 1 29 . 1 1 11 11 ASN CB C 13 37.483 0.3 . 1 . . . . . 11 ASN CB . 27087 1 30 . 1 1 11 11 ASN N N 15 122.598 0.3 . 1 . . . . . 11 ASN N . 27087 1 31 . 1 1 12 12 GLY H H 1 8.766 0.020 . 1 . . . . . 12 GLY H . 27087 1 32 . 1 1 12 12 GLY C C 13 174.414 0.3 . 1 . . . . . 12 GLY C . 27087 1 33 . 1 1 12 12 GLY CA C 13 45.683 0.3 . 1 . . . . . 12 GLY CA . 27087 1 34 . 1 1 12 12 GLY N N 15 106.471 0.3 . 1 . . . . . 12 GLY N . 27087 1 35 . 1 1 13 13 THR H H 1 7.776 0.020 . 1 . . . . . 13 THR H . 27087 1 36 . 1 1 13 13 THR C C 13 173.598 0.3 . 1 . . . . . 13 THR C . 27087 1 37 . 1 1 13 13 THR CA C 13 61.424 0.3 . 1 . . . . . 13 THR CA . 27087 1 38 . 1 1 13 13 THR CB C 13 70.583 0.3 . 1 . . . . . 13 THR CB . 27087 1 39 . 1 1 13 13 THR N N 15 114.963 0.3 . 1 . . . . . 13 THR N . 27087 1 40 . 1 1 14 14 SER H H 1 8.606 0.020 . 1 . . . . . 14 SER H . 27087 1 41 . 1 1 14 14 SER C C 13 174.531 0.3 . 1 . . . . . 14 SER C . 27087 1 42 . 1 1 14 14 SER CA C 13 57.560 0.3 . 1 . . . . . 14 SER CA . 27087 1 43 . 1 1 14 14 SER CB C 13 64.468 0.3 . 1 . . . . . 14 SER CB . 27087 1 44 . 1 1 14 14 SER N N 15 119.787 0.3 . 1 . . . . . 14 SER N . 27087 1 45 . 1 1 15 15 THR H H 1 8.431 0.020 . 1 . . . . . 15 THR H . 27087 1 46 . 1 1 15 15 THR C C 13 174.139 0.3 . 1 . . . . . 15 THR C . 27087 1 47 . 1 1 15 15 THR CA C 13 61.566 0.3 . 1 . . . . . 15 THR CA . 27087 1 48 . 1 1 15 15 THR CB C 13 70.051 0.3 . 1 . . . . . 15 THR CB . 27087 1 49 . 1 1 15 15 THR N N 15 116.160 0.3 . 1 . . . . . 15 THR N . 27087 1 50 . 1 1 16 16 ASN H H 1 8.549 0.020 . 1 . . . . . 16 ASN H . 27087 1 51 . 1 1 16 16 ASN C C 13 174.372 0.3 . 1 . . . . . 16 ASN C . 27087 1 52 . 1 1 16 16 ASN CA C 13 53.412 0.3 . 1 . . . . . 16 ASN CA . 27087 1 53 . 1 1 16 16 ASN CB C 13 38.414 0.3 . 1 . . . . . 16 ASN CB . 27087 1 54 . 1 1 16 16 ASN N N 15 119.817 0.3 . 1 . . . . . 16 ASN N . 27087 1 55 . 1 1 17 17 ILE H H 1 7.803 0.020 . 1 . . . . . 17 ILE H . 27087 1 56 . 1 1 17 17 ILE C C 13 175.611 0.3 . 1 . . . . . 17 ILE C . 27087 1 57 . 1 1 17 17 ILE CA C 13 60.686 0.3 . 1 . . . . . 17 ILE CA . 27087 1 58 . 1 1 17 17 ILE N N 15 120.692 0.3 . 1 . . . . . 17 ILE N . 27087 1 59 . 1 1 18 18 LEU H H 1 8.460 0.020 . 1 . . . . . 18 LEU H . 27087 1 60 . 1 1 18 18 LEU C C 13 176.842 0.3 . 1 . . . . . 18 LEU C . 27087 1 61 . 1 1 18 18 LEU CA C 13 54.690 0.3 . 1 . . . . . 18 LEU CA . 27087 1 62 . 1 1 18 18 LEU CB C 13 42.269 0.3 . 1 . . . . . 18 LEU CB . 27087 1 63 . 1 1 18 18 LEU N N 15 128.474 0.3 . 1 . . . . . 18 LEU N . 27087 1 64 . 1 1 19 19 SER H H 1 7.968 0.020 . 1 . . . . . 19 SER H . 27087 1 65 . 1 1 19 19 SER C C 13 172.052 0.3 . 1 . . . . . 19 SER C . 27087 1 66 . 1 1 19 19 SER CA C 13 56.850 0.3 . 1 . . . . . 19 SER CA . 27087 1 67 . 1 1 19 19 SER CB C 13 64.202 0.3 . 1 . . . . . 19 SER CB . 27087 1 68 . 1 1 19 19 SER N N 15 117.941 0.3 . 1 . . . . . 19 SER N . 27087 1 69 . 1 1 20 20 ASN H H 1 8.484 0.020 . 1 . . . . . 20 ASN H . 27087 1 70 . 1 1 20 20 ASN C C 13 174.728 0.3 . 1 . . . . . 20 ASN C . 27087 1 71 . 1 1 20 20 ASN CA C 13 52.872 0.3 . 1 . . . . . 20 ASN CA . 27087 1 72 . 1 1 20 20 ASN CB C 13 41.671 0.3 . 1 . . . . . 20 ASN CB . 27087 1 73 . 1 1 20 20 ASN N N 15 118.347 0.3 . 1 . . . . . 20 ASN N . 27087 1 74 . 1 1 30 30 ASN H H 1 8.437 0.020 . 1 . . . . . 30 ASN H . 27087 1 75 . 1 1 30 30 ASN C C 13 175.992 0.3 . 1 . . . . . 30 ASN C . 27087 1 76 . 1 1 30 30 ASN CA C 13 51.224 0.3 . 1 . . . . . 30 ASN CA . 27087 1 77 . 1 1 30 30 ASN N N 15 119.035 0.3 . 1 . . . . . 30 ASN N . 27087 1 78 . 1 1 31 31 TYR H H 1 9.118 0.020 . 1 . . . . . 31 TYR H . 27087 1 79 . 1 1 31 31 TYR CA C 13 63.385 0.3 . 1 . . . . . 31 TYR CA . 27087 1 80 . 1 1 31 31 TYR N N 15 118.441 0.3 . 1 . . . . . 31 TYR N . 27087 1 81 . 1 1 32 32 LYS H H 1 8.414 0.020 . 1 . . . . . 32 LYS H . 27087 1 82 . 1 1 32 32 LYS C C 13 178.990 0.3 . 1 . . . . . 32 LYS C . 27087 1 83 . 1 1 32 32 LYS CA C 13 60.345 0.3 . 1 . . . . . 32 LYS CA . 27087 1 84 . 1 1 32 32 LYS CB C 13 31.834 0.3 . 1 . . . . . 32 LYS CB . 27087 1 85 . 1 1 32 32 LYS N N 15 124.317 0.3 . 1 . . . . . 32 LYS N . 27087 1 86 . 1 1 33 33 ASN H H 1 8.408 0.020 . 1 . . . . . 33 ASN H . 27087 1 87 . 1 1 33 33 ASN C C 13 177.973 0.3 . 1 . . . . . 33 ASN C . 27087 1 88 . 1 1 33 33 ASN CA C 13 55.742 0.3 . 1 . . . . . 33 ASN CA . 27087 1 89 . 1 1 33 33 ASN CB C 13 37.550 0.3 . 1 . . . . . 33 ASN CB . 27087 1 90 . 1 1 33 33 ASN N N 15 118.879 0.3 . 1 . . . . . 33 ASN N . 27087 1 91 . 1 1 34 34 LEU H H 1 8.314 0.020 . 1 . . . . . 34 LEU H . 27087 1 92 . 1 1 34 34 LEU C C 13 176.119 0.3 . 1 . . . . . 34 LEU C . 27087 1 93 . 1 1 34 34 LEU CA C 13 57.929 0.3 . 1 . . . . . 34 LEU CA . 27087 1 94 . 1 1 34 34 LEU CB C 13 41.205 0.3 . 1 . . . . . 34 LEU CB . 27087 1 95 . 1 1 34 34 LEU N N 15 122.879 0.3 . 1 . . . . . 34 LEU N . 27087 1 96 . 1 1 35 35 THR H H 1 8.619 0.020 . 1 . . . . . 35 THR H . 27087 1 97 . 1 1 35 35 THR CA C 13 67.448 0.3 . 1 . . . . . 35 THR CA . 27087 1 98 . 1 1 35 35 THR CB C 13 68.589 0.3 . 1 . . . . . 35 THR CB . 27087 1 99 . 1 1 35 35 THR N N 15 116.879 0.3 . 1 . . . . . 35 THR N . 27087 1 100 . 1 1 36 36 SER H H 1 7.627 0.020 . 1 . . . . . 36 SER H . 27087 1 101 . 1 1 36 36 SER CA C 13 62.305 0.3 . 1 . . . . . 36 SER CA . 27087 1 102 . 1 1 36 36 SER N N 15 116.504 0.3 . 1 . . . . . 36 SER N . 27087 1 103 . 1 1 37 37 GLN H H 1 8.114 0.020 . 1 . . . . . 37 GLN H . 27087 1 104 . 1 1 37 37 GLN C C 13 178.577 0.3 . 1 . . . . . 37 GLN C . 27087 1 105 . 1 1 37 37 GLN CA C 13 58.782 0.3 . 1 . . . . . 37 GLN CA . 27087 1 106 . 1 1 37 37 GLN CB C 13 28.112 0.3 . 1 . . . . . 37 GLN CB . 27087 1 107 . 1 1 37 37 GLN N N 15 122.786 0.3 . 1 . . . . . 37 GLN N . 27087 1 108 . 1 1 38 38 ILE H H 1 8.419 0.020 . 1 . . . . . 38 ILE H . 27087 1 109 . 1 1 38 38 ILE C C 13 177.772 0.3 . 1 . . . . . 38 ILE C . 27087 1 110 . 1 1 38 38 ILE CA C 13 63.499 0.3 . 1 . . . . . 38 ILE CA . 27087 1 111 . 1 1 38 38 ILE CB C 13 35.290 0.3 . 1 . . . . . 38 ILE CB . 27087 1 112 . 1 1 38 38 ILE N N 15 121.129 0.3 . 1 . . . . . 38 ILE N . 27087 1 113 . 1 1 39 39 LYS H H 1 8.267 0.020 . 1 . . . . . 39 LYS H . 27087 1 114 . 1 1 39 39 LYS C C 13 179.318 0.3 . 1 . . . . . 39 LYS C . 27087 1 115 . 1 1 39 39 LYS CA C 13 61.453 0.3 . 1 . . . . . 39 LYS CA . 27087 1 116 . 1 1 39 39 LYS CB C 13 31.834 0.3 . 1 . . . . . 39 LYS CB . 27087 1 117 . 1 1 39 39 LYS N N 15 119.098 0.3 . 1 . . . . . 39 LYS N . 27087 1 118 . 1 1 40 40 SER H H 1 7.868 0.020 . 1 . . . . . 40 SER H . 27087 1 119 . 1 1 40 40 SER CA C 13 61.936 0.3 . 1 . . . . . 40 SER CA . 27087 1 120 . 1 1 40 40 SER CB C 13 62.500 0.3 . 1 . . . . . 40 SER CB . 27087 1 121 . 1 1 40 40 SER N N 15 115.910 0.3 . 1 . . . . . 40 SER N . 27087 1 122 . 1 1 41 41 VAL H H 1 8.132 0.020 . 1 . . . . . 41 VAL H . 27087 1 123 . 1 1 41 41 VAL C C 13 178.153 0.3 . 1 . . . . . 41 VAL C . 27087 1 124 . 1 1 41 41 VAL CA C 13 65.971 0.3 . 1 . . . . . 41 VAL CA . 27087 1 125 . 1 1 41 41 VAL CB C 13 31.103 0.3 . 1 . . . . . 41 VAL CB . 27087 1 126 . 1 1 41 41 VAL N N 15 122.598 0.3 . 1 . . . . . 41 VAL N . 27087 1 127 . 1 1 42 42 LEU H H 1 8.144 0.020 . 1 . . . . . 42 LEU H . 27087 1 128 . 1 1 42 42 LEU C C 13 179.350 0.3 . 1 . . . . . 42 LEU C . 27087 1 129 . 1 1 42 42 LEU CA C 13 58.299 0.3 . 1 . . . . . 42 LEU CA . 27087 1 130 . 1 1 42 42 LEU CB C 13 41.538 0.3 . 1 . . . . . 42 LEU CB . 27087 1 131 . 1 1 42 42 LEU N N 15 120.660 0.3 . 1 . . . . . 42 LEU N . 27087 1 132 . 1 1 43 43 LYS H H 1 7.733 0.020 . 1 . . . . . 43 LYS H . 27087 1 133 . 1 1 43 43 LYS C C 13 178.958 0.3 . 1 . . . . . 43 LYS C . 27087 1 134 . 1 1 43 43 LYS CA C 13 59.521 0.3 . 1 . . . . . 43 LYS CA . 27087 1 135 . 1 1 43 43 LYS CB C 13 32.299 0.3 . 1 . . . . . 43 LYS CB . 27087 1 136 . 1 1 43 43 LYS N N 15 120.973 0.3 . 1 . . . . . 43 LYS N . 27087 1 137 . 1 1 44 44 HIS H H 1 8.537 0.020 . 1 . . . . . 44 HIS H . 27087 1 138 . 1 1 44 44 HIS C C 13 176.901 0.3 . 1 . . . . . 44 HIS C . 27087 1 139 . 1 1 44 44 HIS CA C 13 59.597 0.3 . 1 . . . . . 44 HIS CA . 27087 1 140 . 1 1 44 44 HIS CB C 13 29.175 0.3 . 1 . . . . . 44 HIS CB . 27087 1 141 . 1 1 44 44 HIS N N 15 118.129 0.3 . 1 . . . . . 44 HIS N . 27087 1 142 . 1 1 45 45 ASP H H 1 9.399 0.020 . 1 . . . . . 45 ASP H . 27087 1 143 . 1 1 45 45 ASP C C 13 178.408 0.3 . 1 . . . . . 45 ASP C . 27087 1 144 . 1 1 45 45 ASP CA C 13 56.395 0.3 . 1 . . . . . 45 ASP CA . 27087 1 145 . 1 1 45 45 ASP CB C 13 40.474 0.3 . 1 . . . . . 45 ASP CB . 27087 1 146 . 1 1 45 45 ASP N N 15 116.847 0.3 . 1 . . . . . 45 ASP N . 27087 1 147 . 1 1 46 46 ARG H H 1 7.164 0.020 . 1 . . . . . 46 ARG H . 27087 1 148 . 1 1 46 46 ARG C C 13 175.992 0.3 . 1 . . . . . 46 ARG C . 27087 1 149 . 1 1 46 46 ARG CA C 13 52.929 0.3 . 1 . . . . . 46 ARG CA . 27087 1 150 . 1 1 46 46 ARG CB C 13 32.166 0.3 . 1 . . . . . 46 ARG CB . 27087 1 151 . 1 1 46 46 ARG N N 15 113.097 0.3 . 1 . . . . . 46 ARG N . 27087 1 152 . 1 1 47 47 GLY H H 1 7.563 0.020 . 1 . . . . . 47 GLY H . 27087 1 153 . 1 1 47 47 GLY C C 13 173.927 0.3 . 1 . . . . . 47 GLY C . 27087 1 154 . 1 1 47 47 GLY CA C 13 46.791 0.3 . 1 . . . . . 47 GLY CA . 27087 1 155 . 1 1 47 47 GLY N N 15 110.190 0.3 . 1 . . . . . 47 GLY N . 27087 1 156 . 1 1 48 48 ILE H H 1 7.240 0.020 . 1 . . . . . 48 ILE H . 27087 1 157 . 1 1 48 48 ILE C C 13 174.584 0.3 . 1 . . . . . 48 ILE C . 27087 1 158 . 1 1 48 48 ILE CA C 13 60.004 0.3 . 1 . . . . . 48 ILE CA . 27087 1 159 . 1 1 48 48 ILE CB C 13 38.015 0.3 . 1 . . . . . 48 ILE CB . 27087 1 160 . 1 1 48 48 ILE N N 15 122.223 0.3 . 1 . . . . . 48 ILE N . 27087 1 161 . 1 1 49 49 SER H H 1 9.387 0.020 . 1 . . . . . 49 SER H . 27087 1 162 . 1 1 49 49 SER CA C 13 56.679 0.3 . 1 . . . . . 49 SER CA . 27087 1 163 . 1 1 49 49 SER CB C 13 66.595 0.3 . 1 . . . . . 49 SER CB . 27087 1 164 . 1 1 49 49 SER N N 15 125.130 0.3 . 1 . . . . . 49 SER N . 27087 1 165 . 1 1 50 50 GLU H H 1 8.889 0.020 . 1 . . . . . 50 GLU H . 27087 1 166 . 1 1 50 50 GLU C C 13 178.990 0.3 . 1 . . . . . 50 GLU C . 27087 1 167 . 1 1 50 50 GLU CA C 13 59.918 0.3 . 1 . . . . . 50 GLU CA . 27087 1 168 . 1 1 50 50 GLU N N 15 120.224 0.3 . 1 . . . . . 50 GLU N . 27087 1 169 . 1 1 51 51 GLN H H 1 8.208 0.020 . 1 . . . . . 51 GLN H . 27087 1 170 . 1 1 51 51 GLN C C 13 177.465 0.3 . 1 . . . . . 51 GLN C . 27087 1 171 . 1 1 51 51 GLN CA C 13 58.924 0.3 . 1 . . . . . 51 GLN CA . 27087 1 172 . 1 1 51 51 GLN CB C 13 28.108 0.3 . 1 . . . . . 51 GLN CB . 27087 1 173 . 1 1 51 51 GLN N N 15 118.598 0.3 . 1 . . . . . 51 GLN N . 27087 1 174 . 1 1 52 52 ASP H H 1 7.569 0.020 . 1 . . . . . 52 ASP H . 27087 1 175 . 1 1 52 52 ASP C C 13 179.583 0.3 . 1 . . . . . 52 ASP C . 27087 1 176 . 1 1 52 52 ASP CA C 13 57.247 0.3 . 1 . . . . . 52 ASP CA . 27087 1 177 . 1 1 52 52 ASP CB C 13 40.674 0.3 . 1 . . . . . 52 ASP CB . 27087 1 178 . 1 1 52 52 ASP N N 15 119.129 0.3 . 1 . . . . . 52 ASP N . 27087 1 179 . 1 1 53 53 LEU H H 1 7.762 0.020 . 1 . . . . . 53 LEU H . 27087 1 180 . 1 1 53 53 LEU C C 13 178.492 0.3 . 1 . . . . . 53 LEU C . 27087 1 181 . 1 1 53 53 LEU CB C 13 41.405 0.3 . 1 . . . . . 53 LEU CB . 27087 1 182 . 1 1 53 53 LEU N N 15 118.035 0.3 . 1 . . . . . 53 LEU N . 27087 1 183 . 1 1 54 54 LYS H H 1 7.616 0.020 . 1 . . . . . 54 LYS H . 27087 1 184 . 1 1 54 54 LYS C C 13 177.613 0.3 . 1 . . . . . 54 LYS C . 27087 1 185 . 1 1 54 54 LYS CA C 13 58.553 0.3 . 1 . . . . . 54 LYS CA . 27087 1 186 . 1 1 54 54 LYS CB C 13 32.033 0.3 . 1 . . . . . 54 LYS CB . 27087 1 187 . 1 1 54 54 LYS N N 15 118.941 0.3 . 1 . . . . . 54 LYS N . 27087 1 188 . 1 1 55 55 TYR H H 1 7.225 0.020 . 1 . . . . . 55 TYR H . 27087 1 189 . 1 1 55 55 TYR C C 13 175.463 0.3 . 1 . . . . . 55 TYR C . 27087 1 190 . 1 1 55 55 TYR CA C 13 57.219 0.3 . 1 . . . . . 55 TYR CA . 27087 1 191 . 1 1 55 55 TYR CB C 13 38.281 0.3 . 1 . . . . . 55 TYR CB . 27087 1 192 . 1 1 55 55 TYR N N 15 114.963 0.3 . 1 . . . . . 55 TYR N . 27087 1 193 . 1 1 56 56 ALA H H 1 7.140 0.020 . 1 . . . . . 56 ALA H . 27087 1 194 . 1 1 56 56 ALA C C 13 177.664 0.3 . 1 . . . . . 56 ALA C . 27087 1 195 . 1 1 56 56 ALA CA C 13 52.616 0.3 . 1 . . . . . 56 ALA CA . 27087 1 196 . 1 1 56 56 ALA CB C 13 18.275 0.3 . 1 . . . . . 56 ALA CB . 27087 1 197 . 1 1 56 56 ALA N N 15 124.036 0.3 . 1 . . . . . 56 ALA N . 27087 1 198 . 1 1 57 57 LYS H H 1 9.241 0.020 . 1 . . . . . 57 LYS H . 27087 1 199 . 1 1 57 57 LYS C C 13 178.408 0.3 . 1 . . . . . 57 LYS C . 27087 1 200 . 1 1 57 57 LYS CA C 13 58.554 0.3 . 1 . . . . . 57 LYS CA . 27087 1 201 . 1 1 57 57 LYS CB C 13 32.432 0.3 . 1 . . . . . 57 LYS CB . 27087 1 202 . 1 1 57 57 LYS N N 15 124.973 0.3 . 1 . . . . . 57 LYS N . 27087 1 203 . 1 1 58 58 LYS H H 1 8.496 0.020 . 1 . . . . . 58 LYS H . 27087 1 204 . 1 1 58 58 LYS C C 13 173.985 0.3 . 1 . . . . . 58 LYS C . 27087 1 205 . 1 1 58 58 LYS CA C 13 54.804 0.3 . 1 . . . . . 58 LYS CA . 27087 1 206 . 1 1 58 58 LYS CB C 13 36.220 0.3 . 1 . . . . . 58 LYS CB . 27087 1 207 . 1 1 58 58 LYS N N 15 117.254 0.3 . 1 . . . . . 58 LYS N . 27087 1 208 . 1 1 59 59 ALA H H 1 9.123 0.020 . 1 . . . . . 59 ALA H . 27087 1 209 . 1 1 59 59 ALA C C 13 174.478 0.3 . 1 . . . . . 59 ALA C . 27087 1 210 . 1 1 59 59 ALA CA C 13 51.224 0.3 . 1 . . . . . 59 ALA CA . 27087 1 211 . 1 1 59 59 ALA CB C 13 19.538 0.3 . 1 . . . . . 59 ALA CB . 27087 1 212 . 1 1 59 59 ALA N N 15 124.348 0.3 . 1 . . . . . 59 ALA N . 27087 1 213 . 1 1 60 60 TYR H H 1 9.217 0.020 . 1 . . . . . 60 TYR H . 27087 1 214 . 1 1 60 60 TYR C C 13 171.724 0.3 . 1 . . . . . 60 TYR C . 27087 1 215 . 1 1 60 60 TYR CA C 13 56.225 0.3 . 1 . . . . . 60 TYR CA . 27087 1 216 . 1 1 60 60 TYR CB C 13 39.677 0.3 . 1 . . . . . 60 TYR CB . 27087 1 217 . 1 1 60 60 TYR N N 15 123.536 0.3 . 1 . . . . . 60 TYR N . 27087 1 218 . 1 1 61 61 TYR H H 1 9.552 0.020 . 1 . . . . . 61 TYR H . 27087 1 219 . 1 1 61 61 TYR CA C 13 55.202 0.3 . 1 . . . . . 61 TYR CA . 27087 1 220 . 1 1 61 61 TYR CB C 13 42.202 0.3 . 1 . . . . . 61 TYR CB . 27087 1 221 . 1 1 61 61 TYR N N 15 114.378 0.3 . 1 . . . . . 61 TYR N . 27087 1 222 . 1 1 62 62 THR H H 1 9.294 0.020 . 1 . . . . . 62 THR H . 27087 1 223 . 1 1 62 62 THR C C 13 173.471 0.3 . 1 . . . . . 62 THR C . 27087 1 224 . 1 1 62 62 THR CA C 13 61.027 0.3 . 1 . . . . . 62 THR CA . 27087 1 225 . 1 1 62 62 THR CB C 13 70.118 0.3 . 1 . . . . . 62 THR CB . 27087 1 226 . 1 1 62 62 THR N N 15 117.379 0.3 . 1 . . . . . 62 THR N . 27087 1 227 . 1 1 63 63 VAL H H 1 9.247 0.020 . 1 . . . . . 63 VAL H . 27087 1 228 . 1 1 63 63 VAL C C 13 173.768 0.3 . 1 . . . . . 63 VAL C . 27087 1 229 . 1 1 63 63 VAL CA C 13 61.765 0.3 . 1 . . . . . 63 VAL CA . 27087 1 230 . 1 1 63 63 VAL CB C 13 32.432 0.3 . 1 . . . . . 63 VAL CB . 27087 1 231 . 1 1 63 63 VAL N N 15 127.505 0.3 . 1 . . . . . 63 VAL N . 27087 1 232 . 1 1 64 64 TYR H H 1 8.572 0.020 . 1 . . . . . 64 TYR H . 27087 1 233 . 1 1 64 64 TYR C C 13 175.992 0.3 . 1 . . . . . 64 TYR C . 27087 1 234 . 1 1 64 64 TYR CA C 13 57.532 0.3 . 1 . . . . . 64 TYR CA . 27087 1 235 . 1 1 64 64 TYR CB C 13 38.081 0.3 . 1 . . . . . 64 TYR CB . 27087 1 236 . 1 1 64 64 TYR N N 15 124.254 0.3 . 1 . . . . . 64 TYR N . 27087 1 237 . 1 1 65 65 PHE H H 1 8.812 0.020 . 1 . . . . . 65 PHE H . 27087 1 238 . 1 1 65 65 PHE C C 13 178.344 0.3 . 1 . . . . . 65 PHE C . 27087 1 239 . 1 1 65 65 PHE CA C 13 58.015 0.3 . 1 . . . . . 65 PHE CA . 27087 1 240 . 1 1 65 65 PHE CB C 13 39.942 0.3 . 1 . . . . . 65 PHE CB . 27087 1 241 . 1 1 65 65 PHE N N 15 122.719 0.3 . 1 . . . . . 65 PHE N . 27087 1 242 . 1 1 66 66 LYS H H 1 9.112 0.020 . 1 . . . . . 66 LYS H . 27087 1 243 . 1 1 66 66 LYS C C 13 177.105 0.3 . 1 . . . . . 66 LYS C . 27087 1 244 . 1 1 66 66 LYS CA C 13 60.288 0.3 . 1 . . . . . 66 LYS CA . 27087 1 245 . 1 1 66 66 LYS CB C 13 32.299 0.3 . 1 . . . . . 66 LYS CB . 27087 1 246 . 1 1 66 66 LYS N N 15 123.942 0.3 . 1 . . . . . 66 LYS N . 27087 1 247 . 1 1 67 67 ASN H H 1 8.543 0.020 . 1 . . . . . 67 ASN H . 27087 1 248 . 1 1 67 67 ASN C C 13 175.897 0.3 . 1 . . . . . 67 ASN C . 27087 1 249 . 1 1 67 67 ASN CA C 13 52.957 0.3 . 1 . . . . . 67 ASN CA . 27087 1 250 . 1 1 67 67 ASN CB C 13 37.129 0.3 . 1 . . . . . 67 ASN CB . 27087 1 251 . 1 1 67 67 ASN N N 15 115.566 0.3 . 1 . . . . . 67 ASN N . 27087 1 252 . 1 1 68 68 GLY H H 1 7.803 0.020 . 1 . . . . . 68 GLY H . 27087 1 253 . 1 1 68 68 GLY C C 13 175.145 0.3 . 1 . . . . . 68 GLY C . 27087 1 254 . 1 1 68 68 GLY CA C 13 45.029 0.3 . 1 . . . . . 68 GLY CA . 27087 1 255 . 1 1 68 68 GLY N N 15 107.815 0.3 . 1 . . . . . 68 GLY N . 27087 1 256 . 1 1 69 69 GLY H H 1 8.249 0.020 . 1 . . . . . 69 GLY H . 27087 1 257 . 1 1 69 69 GLY C C 13 172.476 0.3 . 1 . . . . . 69 GLY C . 27087 1 258 . 1 1 69 69 GLY CA C 13 44.687 0.3 . 1 . . . . . 69 GLY CA . 27087 1 259 . 1 1 69 69 GLY N N 15 108.534 0.3 . 1 . . . . . 69 GLY N . 27087 1 260 . 1 1 70 70 LYS H H 1 8.584 0.020 . 1 . . . . . 70 LYS H . 27087 1 261 . 1 1 70 70 LYS C C 13 175.041 0.3 . 1 . . . . . 70 LYS C . 27087 1 262 . 1 1 70 70 LYS CA C 13 55.031 0.3 . 1 . . . . . 70 LYS CA . 27087 1 263 . 1 1 70 70 LYS CB C 13 35.703 0.3 . 1 . . . . . 70 LYS CB . 27087 1 264 . 1 1 70 70 LYS N N 15 117.660 0.3 . 1 . . . . . 70 LYS N . 27087 1 265 . 1 1 71 71 ARG H H 1 8.496 0.020 . 1 . . . . . 71 ARG H . 27087 1 266 . 1 1 71 71 ARG C C 13 173.175 0.3 . 1 . . . . . 71 ARG C . 27087 1 267 . 1 1 71 71 ARG CA C 13 55.031 0.3 . 1 . . . . . 71 ARG CA . 27087 1 268 . 1 1 71 71 ARG CB C 13 34.160 0.3 . 1 . . . . . 71 ARG CB . 27087 1 269 . 1 1 71 71 ARG N N 15 121.254 0.3 . 1 . . . . . 71 ARG N . 27087 1 270 . 1 1 72 72 ILE H H 1 8.619 0.020 . 1 . . . . . 72 ILE H . 27087 1 271 . 1 1 72 72 ILE C C 13 175.007 0.3 . 1 . . . . . 72 ILE C . 27087 1 272 . 1 1 72 72 ILE CA C 13 61.169 0.3 . 1 . . . . . 72 ILE CA . 27087 1 273 . 1 1 72 72 ILE CB C 13 39.012 0.3 . 1 . . . . . 72 ILE CB . 27087 1 274 . 1 1 72 72 ILE N N 15 126.255 0.3 . 1 . . . . . 72 ILE N . 27087 1 275 . 1 1 73 73 LEU H H 1 9.071 0.020 . 1 . . . . . 73 LEU H . 27087 1 276 . 1 1 73 73 LEU C C 13 175.431 0.3 . 1 . . . . . 73 LEU C . 27087 1 277 . 1 1 73 73 LEU CA C 13 52.474 0.3 . 1 . . . . . 73 LEU CA . 27087 1 278 . 1 1 73 73 LEU CB C 13 42.202 0.3 . 1 . . . . . 73 LEU CB . 27087 1 279 . 1 1 73 73 LEU N N 15 132.693 0.3 . 1 . . . . . 73 LEU N . 27087 1 280 . 1 1 74 74 GLN H H 1 8.748 0.020 . 1 . . . . . 74 GLN H . 27087 1 281 . 1 1 74 74 GLN C C 13 178.047 0.3 . 1 . . . . . 74 GLN C . 27087 1 282 . 1 1 74 74 GLN CA C 13 54.918 0.3 . 1 . . . . . 74 GLN CA . 27087 1 283 . 1 1 74 74 GLN CB C 13 28.311 0.3 . 1 . . . . . 74 GLN CB . 27087 1 284 . 1 1 74 74 GLN N N 15 118.940 0.3 . 1 . . . . . 74 GLN N . 27087 1 285 . 1 1 75 75 LEU H H 1 8.562 0.020 . 1 . . . . . 75 LEU H . 27087 1 286 . 1 1 75 75 LEU C C 13 176.257 0.3 . 1 . . . . . 75 LEU C . 27087 1 287 . 1 1 75 75 LEU CA C 13 57.049 0.3 . 1 . . . . . 75 LEU CA . 27087 1 288 . 1 1 75 75 LEU CB C 13 42.069 0.3 . 1 . . . . . 75 LEU CB . 27087 1 289 . 1 1 75 75 LEU N N 15 122.248 0.3 . 1 . . . . . 75 LEU N . 27087 1 290 . 1 1 76 76 ASN H H 1 8.537 0.020 . 1 . . . . . 76 ASN H . 27087 1 291 . 1 1 76 76 ASN C C 13 174.965 0.3 . 1 . . . . . 76 ASN C . 27087 1 292 . 1 1 76 76 ASN CA C 13 52.445 0.3 . 1 . . . . . 76 ASN CA . 27087 1 293 . 1 1 76 76 ASN CB C 13 38.438 0.3 . 1 . . . . . 76 ASN CB . 27087 1 294 . 1 1 76 76 ASN N N 15 115.222 0.3 . 1 . . . . . 76 ASN N . 27087 1 295 . 1 1 77 77 SER H H 1 7.123 0.020 . 1 . . . . . 77 SER H . 27087 1 296 . 1 1 77 77 SER C C 13 173.906 0.3 . 1 . . . . . 77 SER C . 27087 1 297 . 1 1 77 77 SER CA C 13 57.929 0.3 . 1 . . . . . 77 SER CA . 27087 1 298 . 1 1 77 77 SER CB C 13 64.269 0.3 . 1 . . . . . 77 SER CB . 27087 1 299 . 1 1 77 77 SER N N 15 113.441 0.3 . 1 . . . . . 77 SER N . 27087 1 300 . 1 1 78 78 LYS H H 1 8.560 0.020 . 1 . . . . . 78 LYS H . 27087 1 301 . 1 1 78 78 LYS C C 13 175.696 0.3 . 1 . . . . . 78 LYS C . 27087 1 302 . 1 1 78 78 LYS CA C 13 56.338 0.3 . 1 . . . . . 78 LYS CA . 27087 1 303 . 1 1 78 78 LYS CB C 13 32.698 0.3 . 1 . . . . . 78 LYS CB . 27087 1 304 . 1 1 78 78 LYS N N 15 122.996 0.3 . 1 . . . . . 78 LYS N . 27087 1 305 . 1 1 79 79 ASN H H 1 7.915 0.020 . 1 . . . . . 79 ASN H . 27087 1 306 . 1 1 79 79 ASN C C 13 173.609 0.3 . 1 . . . . . 79 ASN C . 27087 1 307 . 1 1 79 79 ASN CA C 13 52.531 0.3 . 1 . . . . . 79 ASN CA . 27087 1 308 . 1 1 79 79 ASN CB C 13 40.142 0.3 . 1 . . . . . 79 ASN CB . 27087 1 309 . 1 1 79 79 ASN N N 15 117.816 0.3 . 1 . . . . . 79 ASN N . 27087 1 310 . 1 1 80 80 TYR H H 1 8.378 0.020 . 1 . . . . . 80 TYR H . 27087 1 311 . 1 1 80 80 TYR C C 13 176.045 0.3 . 1 . . . . . 80 TYR C . 27087 1 312 . 1 1 80 80 TYR CA C 13 57.560 0.3 . 1 . . . . . 80 TYR CA . 27087 1 313 . 1 1 80 80 TYR N N 15 120.504 0.3 . 1 . . . . . 80 TYR N . 27087 1 314 . 1 1 81 81 THR H H 1 8.296 0.020 . 1 . . . . . 81 THR H . 27087 1 315 . 1 1 81 81 THR C C 13 173.948 0.3 . 1 . . . . . 81 THR C . 27087 1 316 . 1 1 81 81 THR CA C 13 61.822 0.3 . 1 . . . . . 81 THR CA . 27087 1 317 . 1 1 81 81 THR CB C 13 69.652 0.3 . 1 . . . . . 81 THR CB . 27087 1 318 . 1 1 81 81 THR N N 15 115.066 0.3 . 1 . . . . . 81 THR N . 27087 1 319 . 1 1 82 82 ALA H H 1 8.607 0.020 . 1 . . . . . 82 ALA H . 27087 1 320 . 1 1 82 82 ALA C C 13 177.242 0.3 . 1 . . . . . 82 ALA C . 27087 1 321 . 1 1 82 82 ALA CA C 13 52.190 0.3 . 1 . . . . . 82 ALA CA . 27087 1 322 . 1 1 82 82 ALA CB C 13 18.939 0.3 . 1 . . . . . 82 ALA CB . 27087 1 323 . 1 1 82 82 ALA N N 15 125.911 0.3 . 1 . . . . . 82 ALA N . 27087 1 324 . 1 1 83 83 ASN H H 1 8.103 0.020 . 1 . . . . . 83 ASN H . 27087 1 325 . 1 1 83 83 ASN C C 13 173.800 0.3 . 1 . . . . . 83 ASN C . 27087 1 326 . 1 1 83 83 ASN CA C 13 54.037 0.3 . 1 . . . . . 83 ASN CA . 27087 1 327 . 1 1 83 83 ASN CB C 13 39.477 0.3 . 1 . . . . . 83 ASN CB . 27087 1 328 . 1 1 83 83 ASN N N 15 117.879 0.3 . 1 . . . . . 83 ASN N . 27087 1 329 . 1 1 87 87 ALA H H 1 8.408 0.020 . 1 . . . . . 87 ALA H . 27087 1 330 . 1 1 87 87 ALA C C 13 179.371 0.3 . 1 . . . . . 87 ALA C . 27087 1 331 . 1 1 87 87 ALA CA C 13 55.543 0.3 . 1 . . . . . 87 ALA CA . 27087 1 332 . 1 1 87 87 ALA CB C 13 17.677 0.3 . 1 . . . . . 87 ALA CB . 27087 1 333 . 1 1 87 87 ALA N N 15 128.130 0.3 . 1 . . . . . 87 ALA N . 27087 1 334 . 1 1 88 88 LYS H H 1 8.942 0.020 . 1 . . . . . 88 LYS H . 27087 1 335 . 1 1 88 88 LYS C C 13 176.384 0.3 . 1 . . . . . 88 LYS C . 27087 1 336 . 1 1 88 88 LYS CA C 13 57.873 0.3 . 1 . . . . . 88 LYS CA . 27087 1 337 . 1 1 88 88 LYS CB C 13 31.103 0.3 . 1 . . . . . 88 LYS CB . 27087 1 338 . 1 1 88 88 LYS N N 15 114.410 0.3 . 1 . . . . . 88 LYS N . 27087 1 339 . 1 1 89 89 ASP H H 1 7.745 0.020 . 1 . . . . . 89 ASP H . 27087 1 340 . 1 1 89 89 ASP C C 13 176.458 0.3 . 1 . . . . . 89 ASP C . 27087 1 341 . 1 1 89 89 ASP CA C 13 54.918 0.3 . 1 . . . . . 89 ASP CA . 27087 1 342 . 1 1 89 89 ASP CB C 13 41.671 0.3 . 1 . . . . . 89 ASP CB . 27087 1 343 . 1 1 89 89 ASP N N 15 117.566 0.3 . 1 . . . . . 89 ASP N . 27087 1 344 . 1 1 90 90 VAL H H 1 7.645 0.020 . 1 . . . . . 90 VAL H . 27087 1 345 . 1 1 90 90 VAL C C 13 174.117 0.3 . 1 . . . . . 90 VAL C . 27087 1 346 . 1 1 90 90 VAL CA C 13 63.896 0.3 . 1 . . . . . 90 VAL CA . 27087 1 347 . 1 1 90 90 VAL CB C 13 32.432 0.3 . 1 . . . . . 90 VAL CB . 27087 1 348 . 1 1 90 90 VAL N N 15 122.911 0.3 . 1 . . . . . 90 VAL N . 27087 1 349 . 1 1 91 91 LYS H H 1 9.475 0.020 . 1 . . . . . 91 LYS H . 27087 1 350 . 1 1 91 91 LYS C C 13 175.812 0.3 . 1 . . . . . 91 LYS C . 27087 1 351 . 1 1 91 91 LYS CA C 13 57.702 0.3 . 1 . . . . . 91 LYS CA . 27087 1 352 . 1 1 91 91 LYS CB C 13 34.559 0.3 . 1 . . . . . 91 LYS CB . 27087 1 353 . 1 1 91 91 LYS N N 15 127.786 0.3 . 1 . . . . . 91 LYS N . 27087 1 354 . 1 1 92 92 ARG H H 1 7.598 0.020 . 1 . . . . . 92 ARG H . 27087 1 355 . 1 1 92 92 ARG C C 13 173.164 0.3 . 1 . . . . . 92 ARG C . 27087 1 356 . 1 1 92 92 ARG CA C 13 55.315 0.3 . 1 . . . . . 92 ARG CA . 27087 1 357 . 1 1 92 92 ARG CB C 13 31.767 0.3 . 1 . . . . . 92 ARG CB . 27087 1 358 . 1 1 92 92 ARG N N 15 111.065 0.3 . 1 . . . . . 92 ARG N . 27087 1 359 . 1 1 93 93 ILE H H 1 8.717 0.020 . 1 . . . . . 93 ILE H . 27087 1 360 . 1 1 93 93 ILE C C 13 175.103 0.3 . 1 . . . . . 93 ILE C . 27087 1 361 . 1 1 93 93 ILE CA C 13 60.203 0.3 . 1 . . . . . 93 ILE CA . 27087 1 362 . 1 1 93 93 ILE CB C 13 41.538 0.3 . 1 . . . . . 93 ILE CB . 27087 1 363 . 1 1 93 93 ILE N N 15 120.275 0.3 . 1 . . . . . 93 ILE N . 27087 1 364 . 1 1 94 94 GLU H H 1 9.206 0.020 . 1 . . . . . 94 GLU H . 27087 1 365 . 1 1 94 94 GLU C C 13 175.971 0.3 . 1 . . . . . 94 GLU C . 27087 1 366 . 1 1 94 94 GLU CA C 13 54.719 0.3 . 1 . . . . . 94 GLU CA . 27087 1 367 . 1 1 94 94 GLU CB C 13 33.362 0.3 . 1 . . . . . 94 GLU CB . 27087 1 368 . 1 1 94 94 GLU N N 15 127.067 0.3 . 1 . . . . . 94 GLU N . 27087 1 369 . 1 1 95 95 ILE H H 1 9.323 0.020 . 1 . . . . . 95 ILE H . 27087 1 370 . 1 1 95 95 ILE C C 13 173.471 0.3 . 1 . . . . . 95 ILE C . 27087 1 371 . 1 1 95 95 ILE CA C 13 61.936 0.3 . 1 . . . . . 95 ILE CA . 27087 1 372 . 1 1 95 95 ILE CB C 13 39.743 0.3 . 1 . . . . . 95 ILE CB . 27087 1 373 . 1 1 95 95 ILE N N 15 131.724 0.3 . 1 . . . . . 95 ILE N . 27087 1 374 . 1 1 96 96 THR H H 1 9.294 0.020 . 1 . . . . . 96 THR H . 27087 1 375 . 1 1 96 96 THR C C 13 171.967 0.3 . 1 . . . . . 96 THR C . 27087 1 376 . 1 1 96 96 THR CA C 13 62.618 0.3 . 1 . . . . . 96 THR CA . 27087 1 377 . 1 1 96 96 THR CB C 13 70.184 0.3 . 1 . . . . . 96 THR CB . 27087 1 378 . 1 1 96 96 THR N N 15 126.974 0.3 . 1 . . . . . 96 THR N . 27087 1 379 . 1 1 97 97 VAL H H 1 8.355 0.020 . 1 . . . . . 97 VAL H . 27087 1 380 . 1 1 97 97 VAL C C 13 174.679 0.3 . 1 . . . . . 97 VAL C . 27087 1 381 . 1 1 97 97 VAL CA C 13 60.941 0.3 . 1 . . . . . 97 VAL CA . 27087 1 382 . 1 1 97 97 VAL CB C 13 34.958 0.3 . 1 . . . . . 97 VAL CB . 27087 1 383 . 1 1 97 97 VAL N N 15 125.067 0.3 . 1 . . . . . 97 VAL N . 27087 1 384 . 1 1 98 98 LYS H H 1 9.141 0.020 . 1 . . . . . 98 LYS H . 27087 1 385 . 1 1 98 98 LYS C C 13 179.266 0.3 . 1 . . . . . 98 LYS C . 27087 1 386 . 1 1 98 98 LYS CA C 13 57.674 0.3 . 1 . . . . . 98 LYS CA . 27087 1 387 . 1 1 98 98 LYS N N 15 132.568 0.3 . 1 . . . . . 98 LYS N . 27087 1 stop_ save_