data_50027 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50027 _Entry.Title ; The unusual structure of Ruminococcin C1 antimicrobial peptide confers activity against clinical pathogens ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-10-02 _Entry.Accession_date 2019-10-02 _Entry.Last_release_date 2019-10-02 _Entry.Original_release_date 2019-10-02 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID 1 _Entry.Generated_software_label $software_1 _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 Steve Chiumento . . . . 50027 2 Clarisse Roblin . . . . 50027 3 Olivier Bornet . . . . 50027 4 Matthieu Nouailler . . . . 50027 5 Christina Muller . . . . 50027 6 Christian Basset . . . . 50027 7 Sylvie Kieffer-Jaquinod . . . . 50027 8 Yohann Coute . . . . 50027 9 Stephane Torelli . . . . 50027 10 Laurent 'Le Pape' . . . . 50027 11 Volker Shunemann . . . . 50027 12 Katy Jeannot . . . . 50027 13 Cendrine Nicoletti . . . . 50027 14 Olga Iranzo . . . . 50027 15 Marc Maresca . . . . 50027 16 Thierry Giardina . . . . 50027 17 Michel Fons . . . . 50027 18 Estelle Devillard . . . . 50027 19 Josette Perrier . . . . 50027 20 Mohamed Atta . . . . 50027 21 Francoise Guerlesquin . . . . 50027 22 Mickael Lafond . . . . 50027 23 Victor Duarte . . . . 50027 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Centre National de la Recherche Scientifique (CNRS)' . 50027 2 . 'Centre Etude Atomique (CEA)' . 50027 3 . 'Aix-Marseille University' . 50027 4 . 'Grenoble Alpes University' . 50027 5 . 'ADISSEO France SAS' . 50027 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50027 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 138 50027 '15N chemical shifts' 47 50027 '1H chemical shifts' 222 50027 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 . . 2021-07-14 2019-10-02 update BMRB 'update entry citation' 50027 1 . . 2020-08-06 2019-10-02 original author 'original release' 50027 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6T33 RUMC1 50027 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50027 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 32719135 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; The unusual structure of Ruminococcin C1 antimicrobial peptide confers activity against clinical pathogens ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Proc. Natl. Acad. Sci. U. S. A.' _Citation.Journal_name_full . _Citation.Journal_volume 117 _Citation.Journal_issue 32 _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 19168 _Citation.Page_last 19177 _Citation.Year 2020 _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 Clarisse Roblin C. . . . 50027 1 2 Steve Chiumento S. . . . 50027 1 3 Olivier Bornet O. . . . 50027 1 4 Matthieu Nouailler M. . . . 50027 1 5 Christina Muller C. S. . . 50027 1 6 Katy Jeannot K. . . . 50027 1 7 Christian Basset C. . . . 50027 1 8 Sylvie Kieffer-Jaquinod S. . . . 50027 1 9 Yohann Coute Y. . . . 50027 1 10 Stephane Torelli S. . . . 50027 1 11 Laurent 'Le Pape' L. . . . 50027 1 12 Volker Schunemann V. . . . 50027 1 13 Hamza Olleik H. . . . 50027 1 14 Bruno 'De La Villeon' B. . . . 50027 1 15 Philippe Sockeel P. . . . 50027 1 16 Eric 'Di Pasquale' E. . . . 50027 1 17 Cendrine Nicoletti C. . . . 50027 1 18 Nicolas Vidal N. . . . 50027 1 19 Leonora Poljak L. . . . 50027 1 20 Olga Iranzo O. . . . 50027 1 21 Thierry Giardina T. . . . 50027 1 22 Michel Fons M. . . . 50027 1 23 Estelle Devillard E. . . . 50027 1 24 Patrice Polard P. . . . 50027 1 25 Marc Maresca M. . . . 50027 1 26 Josette Perrier J. . . . 50027 1 27 Mohamed Atta M. . . . 50027 1 28 Francoise Guerlesquin F. . . . 50027 1 29 Mickael Lafond M. . . . 50027 1 30 Victor Duarte V. . . . 50027 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50027 _Assembly.ID 1 _Assembly.Name RUMC1 _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds yes _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 RUMC1 1 $entity_1 . . yes native no no . . . 50027 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 thioether single . 1 . 1 CYS 3 3 SG . 1 . 1 ASN 16 16 CA . . . 3 C S . . . 16 N CA 50027 1 2 thioether single . 1 . 1 CYS 5 5 SG . 1 . 1 ALA 12 12 CA . . . 5 C S . . . 12 A CA 50027 1 3 thioether single . 1 . 1 CYS 22 22 SG . 1 . 1 LYS 42 42 CA . . . 22 C S . . . 42 K CA 50027 1 4 thioether single . 1 . 1 CYS 26 26 SG . 1 . 1 ARG 34 34 CA . . . 26 C S . . . 34 R CA 50027 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'Natural Antimicrobial Compound' 50027 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50027 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; WGCVCSGSTAVANSHNAGPA YCVGYCGNNGVVTRNANANV AKTA ; _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 yes _Entity.Nstd_chirality yes _Entity.Nstd_linkage yes _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 44 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all other bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _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 'Four cysteine sulfur to alpha-carbon cross-links between C3/N16, C5/A12, C22/K42 and C26/R34.' _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Natural Antimicrobial Compound' 50027 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . TRP . 50027 1 2 . GLY . 50027 1 3 . CYS . 50027 1 4 . VAL . 50027 1 5 . CYS . 50027 1 6 . SER . 50027 1 7 . GLY . 50027 1 8 . SER . 50027 1 9 . THR . 50027 1 10 . ALA . 50027 1 11 . VAL . 50027 1 12 . ALA . 50027 1 13 . ASN . 50027 1 14 . SER . 50027 1 15 . HIS . 50027 1 16 . ASN . 50027 1 17 . ALA . 50027 1 18 . GLY . 50027 1 19 . PRO . 50027 1 20 . ALA . 50027 1 21 . TYR . 50027 1 22 . CYS . 50027 1 23 . VAL . 50027 1 24 . GLY . 50027 1 25 . TYR . 50027 1 26 . CYS . 50027 1 27 . GLY . 50027 1 28 . ASN . 50027 1 29 . ASN . 50027 1 30 . GLY . 50027 1 31 . VAL . 50027 1 32 . VAL . 50027 1 33 . THR . 50027 1 34 . ARG . 50027 1 35 . ASN . 50027 1 36 . ALA . 50027 1 37 . ASN . 50027 1 38 . ALA . 50027 1 39 . ASN . 50027 1 40 . VAL . 50027 1 41 . ALA . 50027 1 42 . LYS . 50027 1 43 . THR . 50027 1 44 . ALA . 50027 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 . TRP 1 1 50027 1 . GLY 2 2 50027 1 . CYS 3 3 50027 1 . VAL 4 4 50027 1 . CYS 5 5 50027 1 . SER 6 6 50027 1 . GLY 7 7 50027 1 . SER 8 8 50027 1 . THR 9 9 50027 1 . ALA 10 10 50027 1 . VAL 11 11 50027 1 . ALA 12 12 50027 1 . ASN 13 13 50027 1 . SER 14 14 50027 1 . HIS 15 15 50027 1 . ASN 16 16 50027 1 . ALA 17 17 50027 1 . GLY 18 18 50027 1 . PRO 19 19 50027 1 . ALA 20 20 50027 1 . TYR 21 21 50027 1 . CYS 22 22 50027 1 . VAL 23 23 50027 1 . GLY 24 24 50027 1 . TYR 25 25 50027 1 . CYS 26 26 50027 1 . GLY 27 27 50027 1 . ASN 28 28 50027 1 . ASN 29 29 50027 1 . GLY 30 30 50027 1 . VAL 31 31 50027 1 . VAL 32 32 50027 1 . THR 33 33 50027 1 . ARG 34 34 50027 1 . ASN 35 35 50027 1 . ALA 36 36 50027 1 . ASN 37 37 50027 1 . ALA 38 38 50027 1 . ASN 39 39 50027 1 . VAL 40 40 50027 1 . ALA 41 41 50027 1 . LYS 42 42 50027 1 . THR 43 43 50027 1 . ALA 44 44 50027 1 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 50027 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 33038 organism . 'Ruminococcus gnavus' 'Ruminococcus gnavus' . . Bacteria . Ruminococcus gnavus . . . . . . . . . . . . . 50027 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 50027 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli 'BL21 (DE3)' . . plasmid . . pETM40-rumC1 . . . 50027 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50027 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '10 mM phosphate buffer pH 6.8' _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '90% H2O/10% 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 RUMC1 '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 0.2 . . mM . . . . 50027 1 2 'phosphate buffer' 'natural abundance' . . . . . . 10 . . mM . . . . 50027 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 50027 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 10 . mM 50027 1 pH 6.8 . pH 50027 1 temperature 300 . K 50027 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50027 _Software.ID 1 _Software.Type . _Software.Name CcpNMR _Software.Version v2.4.2 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Vranken et al, 2005' . . 50027 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 50027 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 50027 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details 'Bruker Avance III 600 MHz with cryoprobe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 50027 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50027 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50027 1 3 '3D HNCA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50027 1 4 '3D HN(CO)CA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50027 1 5 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50027 1 6 '3D CBCA(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50027 1 7 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50027 1 8 '3D HN(CA)CO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50027 1 9 '3D HCCH-TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50027 1 10 '3D HNHA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50027 1 11 '3D 1H-15N NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50027 1 12 '3D 1H-13C NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50027 1 13 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50027 1 14 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50027 1 15 '2D DQF-COSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50027 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 50027 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 50027 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 50027 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 50027 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 50027 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 50027 1 3 '3D HNCA' . . . 50027 1 4 '3D HN(CO)CA' . . . 50027 1 5 '3D HNCACB' . . . 50027 1 6 '3D CBCA(CO)NH' . . . 50027 1 7 '3D HNCO' . . . 50027 1 8 '3D HN(CA)CO' . . . 50027 1 9 '3D HCCH-TOCSY' . . . 50027 1 13 '2D 1H-1H NOESY' . . . 50027 1 14 '2D 1H-1H TOCSY' . . . 50027 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 TRP HD1 H 1 7.391 0.005 . 1 . . 348 . . 1 TRP HD1 . 50027 1 2 . 1 . 1 1 1 TRP HE1 H 1 10.238 0.001 . 1 . . 347 . . 1 TRP HE1 . 50027 1 3 . 1 . 1 1 1 TRP HE3 H 1 7.503 0.002 . 1 . . 350 . . 1 TRP HE3 . 50027 1 4 . 1 . 1 1 1 TRP HZ2 H 1 7.236 0.008 . 1 . . 351 . . 1 TRP HZ2 . 50027 1 5 . 1 . 1 1 1 TRP HZ3 H 1 7.153 0.001 . 1 . . 359 . . 1 TRP HZ3 . 50027 1 6 . 1 . 1 1 1 TRP HH2 H 1 7.571 0.001 . 1 . . 360 . . 1 TRP HH2 . 50027 1 7 . 1 . 1 1 1 TRP C C 13 171.440 . . 1 . . 200 . . 1 TRP C . 50027 1 8 . 1 . 1 1 1 TRP CA C 13 55.884 . . 1 . . 199 . . 1 TRP CA . 50027 1 9 . 1 . 1 1 1 TRP CB C 13 29.750 . . 1 . . 198 . . 1 TRP CB . 50027 1 10 . 1 . 1 1 1 TRP NE1 N 15 131.719 . . 1 . . 349 . . 1 TRP NE1 . 50027 1 11 . 1 . 1 2 2 GLY H H 1 8.889 0.004 . 1 . . 77 . . 2 GLY H . 50027 1 12 . 1 . 1 2 2 GLY HA2 H 1 4.800 . . 2 . . 331 . . 2 GLY HA2 . 50027 1 13 . 1 . 1 2 2 GLY HA3 H 1 4.021 0.005 . 2 . . 332 . . 2 GLY HA3 . 50027 1 14 . 1 . 1 2 2 GLY C C 13 173.422 0.001 . 1 . . 197 . . 2 GLY C . 50027 1 15 . 1 . 1 2 2 GLY CA C 13 44.226 0.062 . 1 . . 196 . . 2 GLY CA . 50027 1 16 . 1 . 1 2 2 GLY N N 15 106.453 0.0 . 1 . . 78 . . 2 GLY N . 50027 1 17 . 1 . 1 3 3 CYS H H 1 8.718 0.004 . 1 . . 69 . . 3 CYS H . 50027 1 18 . 1 . 1 3 3 CYS HA H 1 5.576 0.007 . 1 . . 203 . . 3 CYS HA . 50027 1 19 . 1 . 1 3 3 CYS HB2 H 1 3.218 0.012 . 2 . . 245 . . 3 CYS HB2 . 50027 1 20 . 1 . 1 3 3 CYS HB3 H 1 2.766 0.008 . 2 . . 246 . . 3 CYS HB3 . 50027 1 21 . 1 . 1 3 3 CYS C C 13 172.472 0.031 . 1 . . 195 . . 3 CYS C . 50027 1 22 . 1 . 1 3 3 CYS CA C 13 53.051 0.004 . 1 . . 193 . . 3 CYS CA . 50027 1 23 . 1 . 1 3 3 CYS CB C 13 35.879 0.026 . 1 . . 192 . . 3 CYS CB . 50027 1 24 . 1 . 1 3 3 CYS N N 15 121.846 0.003 . 1 . . 70 . . 3 CYS N . 50027 1 25 . 1 . 1 4 4 VAL H H 1 8.505 0.003 . 1 . . 75 . . 4 VAL H . 50027 1 26 . 1 . 1 4 4 VAL HA H 1 4.307 0.008 . 1 . . 202 . . 4 VAL HA . 50027 1 27 . 1 . 1 4 4 VAL HB H 1 1.975 0.012 . 1 . . 235 . . 4 VAL HB . 50027 1 28 . 1 . 1 4 4 VAL HG11 H 1 0.811 0.01 . 1 . . 236 . . 4 VAL HG11 . 50027 1 29 . 1 . 1 4 4 VAL HG12 H 1 0.811 0.01 . 1 . . 236 . . 4 VAL HG12 . 50027 1 30 . 1 . 1 4 4 VAL HG13 H 1 0.811 0.01 . 1 . . 236 . . 4 VAL HG13 . 50027 1 31 . 1 . 1 4 4 VAL C C 13 175.113 0.02 . 1 . . 194 . . 4 VAL C . 50027 1 32 . 1 . 1 4 4 VAL CA C 13 61.759 0.052 . 1 . . 190 . . 4 VAL CA . 50027 1 33 . 1 . 1 4 4 VAL CB C 13 33.272 0.021 . 1 . . 191 . . 4 VAL CB . 50027 1 34 . 1 . 1 4 4 VAL CG1 C 13 20.820 0.001 . 1 . . 295 . . 4 VAL CG1 . 50027 1 35 . 1 . 1 4 4 VAL N N 15 128.216 0.003 . 1 . . 76 . . 4 VAL N . 50027 1 36 . 1 . 1 5 5 CYS H H 1 8.797 0.008 . 1 . . 188 . . 5 CYS H . 50027 1 37 . 1 . 1 5 5 CYS HA H 1 5.643 0.016 . 1 . . 204 . . 5 CYS HA . 50027 1 38 . 1 . 1 5 5 CYS HB2 H 1 3.139 0.013 . 2 . . 270 . . 5 CYS HB2 . 50027 1 39 . 1 . 1 5 5 CYS HB3 H 1 2.505 0.013 . 2 . . 271 . . 5 CYS HB3 . 50027 1 40 . 1 . 1 5 5 CYS C C 13 175.810 0.007 . 1 . . 187 . . 5 CYS C . 50027 1 41 . 1 . 1 5 5 CYS CA C 13 52.632 0.035 . 1 . . 125 . . 5 CYS CA . 50027 1 42 . 1 . 1 5 5 CYS CB C 13 35.660 0.013 . 1 . . 124 . . 5 CYS CB . 50027 1 43 . 1 . 1 5 5 CYS N N 15 123.859 0.031 . 1 . . 189 . . 5 CYS N . 50027 1 44 . 1 . 1 6 6 SER H H 1 8.000 0.002 . 1 . . 7 . . 6 SER H . 50027 1 45 . 1 . 1 6 6 SER HA H 1 4.402 0.009 . 1 . . 222 . . 6 SER HA . 50027 1 46 . 1 . 1 6 6 SER HB2 H 1 3.762 0.003 . 2 . . 282 . . 6 SER HB2 . 50027 1 47 . 1 . 1 6 6 SER HB3 H 1 3.137 0.006 . 2 . . 283 . . 6 SER HB3 . 50027 1 48 . 1 . 1 6 6 SER CA C 13 59.698 0.013 . 1 . . 122 . . 6 SER CA . 50027 1 49 . 1 . 1 6 6 SER CB C 13 63.260 0.031 . 1 . . 123 . . 6 SER CB . 50027 1 50 . 1 . 1 6 6 SER N N 15 121.242 0.007 . 1 . . 8 . . 6 SER N . 50027 1 51 . 1 . 1 7 7 GLY H H 1 8.402 0.003 . 1 . . 13 . . 7 GLY H . 50027 1 52 . 1 . 1 7 7 GLY HA2 H 1 4.356 0.008 . 2 . . 213 . . 7 GLY HA2 . 50027 1 53 . 1 . 1 7 7 GLY HA3 H 1 3.654 0.008 . 2 . . 273 . . 7 GLY HA3 . 50027 1 54 . 1 . 1 7 7 GLY C C 13 173.414 . . 1 . . 186 . . 7 GLY C . 50027 1 55 . 1 . 1 7 7 GLY CA C 13 45.172 0.038 . 1 . . 121 . . 7 GLY CA . 50027 1 56 . 1 . 1 7 7 GLY N N 15 112.830 0.013 . 1 . . 14 . . 7 GLY N . 50027 1 57 . 1 . 1 8 8 SER H H 1 7.918 0.003 . 1 . . 23 . . 8 SER H . 50027 1 58 . 1 . 1 8 8 SER HA H 1 4.595 0.012 . 1 . . 219 . . 8 SER HA . 50027 1 59 . 1 . 1 8 8 SER HB2 H 1 4.335 0.017 . 2 . . 287 . . 8 SER HB2 . 50027 1 60 . 1 . 1 8 8 SER HB3 H 1 4.036 0.008 . 2 . . 288 . . 8 SER HB3 . 50027 1 61 . 1 . 1 8 8 SER C C 13 175.005 0.033 . 1 . . 185 . . 8 SER C . 50027 1 62 . 1 . 1 8 8 SER CA C 13 57.640 0.044 . 1 . . 183 . . 8 SER CA . 50027 1 63 . 1 . 1 8 8 SER CB C 13 65.698 0.05 . 1 . . 184 . . 8 SER CB . 50027 1 64 . 1 . 1 8 8 SER N N 15 116.380 0.079 . 1 . . 24 . . 8 SER N . 50027 1 65 . 1 . 1 9 9 THR H H 1 8.886 0.009 . 1 . . 228 . . 9 THR H . 50027 1 66 . 1 . 1 9 9 THR HA H 1 4.554 0.002 . 1 . . 260 . . 9 THR HA . 50027 1 67 . 1 . 1 9 9 THR HB H 1 3.651 0.001 . 1 . . 333 . . 9 THR HB . 50027 1 68 . 1 . 1 9 9 THR HG21 H 1 1.322 0.023 . 1 . . 258 . . 9 THR HG1 . 50027 1 69 . 1 . 1 9 9 THR HG22 H 1 1.322 0.023 . 1 . . 258 . . 9 THR HG1 . 50027 1 70 . 1 . 1 9 9 THR HG23 H 1 1.322 0.023 . 1 . . 258 . . 9 THR HG1 . 50027 1 71 . 1 . 1 9 9 THR C C 13 175.766 . . 1 . . 120 . . 9 THR C . 50027 1 72 . 1 . 1 9 9 THR CA C 13 65.528 . . 1 . . 118 . . 9 THR CA . 50027 1 73 . 1 . 1 9 9 THR CB C 13 68.710 0.008 . 1 . . 119 . . 9 THR CB . 50027 1 74 . 1 . 1 9 9 THR CG2 C 13 22.364 . . 1 . . 294 . . 9 THR CG2 . 50027 1 75 . 1 . 1 9 9 THR N N 15 117.944 0.0 . 1 . . 229 . . 9 THR N . 50027 1 76 . 1 . 1 10 10 ALA H H 1 8.134 0.006 . 1 . . 45 . . 10 ALA H . 50027 1 77 . 1 . 1 10 10 ALA HA H 1 4.066 0.008 . 1 . . 278 . . 10 ALA HA . 50027 1 78 . 1 . 1 10 10 ALA HB1 H 1 1.361 0.017 . 1 . . 279 . . 10 ALA HB1 . 50027 1 79 . 1 . 1 10 10 ALA HB2 H 1 1.361 0.017 . 1 . . 279 . . 10 ALA HB2 . 50027 1 80 . 1 . 1 10 10 ALA HB3 H 1 1.361 0.017 . 1 . . 279 . . 10 ALA HB3 . 50027 1 81 . 1 . 1 10 10 ALA C C 13 181.214 0.042 . 1 . . 117 . . 10 ALA C . 50027 1 82 . 1 . 1 10 10 ALA CA C 13 55.332 0.013 . 1 . . 114 . . 10 ALA CA . 50027 1 83 . 1 . 1 10 10 ALA CB C 13 17.942 0.029 . 1 . . 112 . . 10 ALA CB . 50027 1 84 . 1 . 1 10 10 ALA N N 15 124.172 0.007 . 1 . . 46 . . 10 ALA N . 50027 1 85 . 1 . 1 11 11 VAL H H 1 7.582 0.003 . 1 . . 5 . . 11 VAL H . 50027 1 86 . 1 . 1 11 11 VAL HA H 1 3.555 0.017 . 1 . . 226 . . 11 VAL HA . 50027 1 87 . 1 . 1 11 11 VAL HB H 1 2.318 0.023 . 1 . . 247 . . 11 VAL HB . 50027 1 88 . 1 . 1 11 11 VAL HG11 H 1 1.043 0.013 . 2 . . 248 . . 11 VAL HG11 . 50027 1 89 . 1 . 1 11 11 VAL HG12 H 1 1.043 0.013 . 2 . . 248 . . 11 VAL HG12 . 50027 1 90 . 1 . 1 11 11 VAL HG13 H 1 1.043 0.013 . 2 . . 248 . . 11 VAL HG13 . 50027 1 91 . 1 . 1 11 11 VAL HG21 H 1 0.916 0.01 . 2 . . 249 . . 11 VAL HG21 . 50027 1 92 . 1 . 1 11 11 VAL HG22 H 1 0.916 0.01 . 2 . . 249 . . 11 VAL HG22 . 50027 1 93 . 1 . 1 11 11 VAL HG23 H 1 0.916 0.01 . 2 . . 249 . . 11 VAL HG23 . 50027 1 94 . 1 . 1 11 11 VAL C C 13 178.214 0.006 . 1 . . 116 . . 11 VAL C . 50027 1 95 . 1 . 1 11 11 VAL CA C 13 66.651 0.061 . 1 . . 115 . . 11 VAL CA . 50027 1 96 . 1 . 1 11 11 VAL CB C 13 31.471 0.022 . 1 . . 113 . . 11 VAL CB . 50027 1 97 . 1 . 1 11 11 VAL CG1 C 13 22.860 0.001 . 2 . . 296 . . 11 VAL CG1 . 50027 1 98 . 1 . 1 11 11 VAL CG2 C 13 21.309 0.001 . 2 . . 308 . . 11 VAL CG2 . 50027 1 99 . 1 . 1 11 11 VAL N N 15 120.032 0.002 . 1 . . 6 . . 11 VAL N . 50027 1 100 . 1 . 1 12 12 ALA H H 1 8.778 0.002 . 1 . . 29 . . 12 ALA H . 50027 1 101 . 1 . 1 12 12 ALA HB1 H 1 2.066 0.003 . 1 . . 310 . . 12 ALA HB1 . 50027 1 102 . 1 . 1 12 12 ALA HB2 H 1 2.066 0.003 . 1 . . 310 . . 12 ALA HB2 . 50027 1 103 . 1 . 1 12 12 ALA HB3 H 1 2.066 0.003 . 1 . . 310 . . 12 ALA HB3 . 50027 1 104 . 1 . 1 12 12 ALA C C 13 176.879 0.013 . 1 . . 145 . . 12 ALA C . 50027 1 105 . 1 . 1 12 12 ALA CA C 13 72.252 . . 1 . . 144 . . 12 ALA CA . 50027 1 106 . 1 . 1 12 12 ALA CB C 13 28.680 0.019 . 1 . . 143 . . 12 ALA CB . 50027 1 107 . 1 . 1 12 12 ALA N N 15 131.056 0.005 . 1 . . 30 . . 12 ALA N . 50027 1 108 . 1 . 1 13 13 ASN H H 1 8.631 0.009 . 1 . . 65 . . 13 ASN H . 50027 1 109 . 1 . 1 13 13 ASN HA H 1 4.535 0.014 . 1 . . 220 . . 13 ASN HA . 50027 1 110 . 1 . 1 13 13 ASN HB2 H 1 2.897 0.012 . 1 . . 272 . . 13 ASN HB2 . 50027 1 111 . 1 . 1 13 13 ASN HD21 H 1 6.975 0.004 . 1 . . 340 . . 13 ASN HD21 . 50027 1 112 . 1 . 1 13 13 ASN HD22 H 1 7.637 0.003 . 1 . . 341 . . 13 ASN HD22 . 50027 1 113 . 1 . 1 13 13 ASN C C 13 177.488 . . 1 . . 140 . . 13 ASN C . 50027 1 114 . 1 . 1 13 13 ASN CA C 13 55.558 0.019 . 1 . . 142 . . 13 ASN CA . 50027 1 115 . 1 . 1 13 13 ASN CB C 13 37.579 0.006 . 1 . . 141 . . 13 ASN CB . 50027 1 116 . 1 . 1 13 13 ASN N N 15 114.650 0.002 . 1 . . 66 . . 13 ASN N . 50027 1 117 . 1 . 1 13 13 ASN ND2 N 15 111.881 0.0 . 1 . . 342 . . 13 ASN ND2 . 50027 1 118 . 1 . 1 14 14 SER H H 1 7.775 0.002 . 1 . . 49 . . 14 SER H . 50027 1 119 . 1 . 1 14 14 SER HA H 1 4.203 0.019 . 1 . . 214 . . 14 SER HA . 50027 1 120 . 1 . 1 14 14 SER HB2 H 1 3.762 0.013 . 1 . . 264 . . 14 SER HB2 . 50027 1 121 . 1 . 1 14 14 SER C C 13 174.404 0.024 . 1 . . 135 . . 14 SER C . 50027 1 122 . 1 . 1 14 14 SER CA C 13 60.938 0.029 . 1 . . 138 . . 14 SER CA . 50027 1 123 . 1 . 1 14 14 SER CB C 13 62.479 0.014 . 1 . . 139 . . 14 SER CB . 50027 1 124 . 1 . 1 14 14 SER N N 15 117.615 0.002 . 1 . . 50 . . 14 SER N . 50027 1 125 . 1 . 1 15 15 HIS H H 1 7.103 0.014 . 1 . . 73 . . 15 HIS H . 50027 1 126 . 1 . 1 15 15 HIS HA H 1 4.319 0.012 . 1 . . 223 . . 15 HIS HA . 50027 1 127 . 1 . 1 15 15 HIS HB2 H 1 3.069 0.022 . 2 . . 290 . . 15 HIS HB2 . 50027 1 128 . 1 . 1 15 15 HIS HB3 H 1 2.915 0.016 . 2 . . 291 . . 15 HIS HB3 . 50027 1 129 . 1 . 1 15 15 HIS HD2 H 1 6.976 . . 1 . . 366 . . 15 HIS HD2 . 50027 1 130 . 1 . 1 15 15 HIS HE1 H 1 7.519 . . 1 . . 367 . . 15 HIS HE1 . 50027 1 131 . 1 . 1 15 15 HIS C C 13 172.699 0.016 . 1 . . 134 . . 15 HIS C . 50027 1 132 . 1 . 1 15 15 HIS CA C 13 57.646 0.04 . 1 . . 137 . . 15 HIS CA . 50027 1 133 . 1 . 1 15 15 HIS CB C 13 31.142 0.044 . 1 . . 136 . . 15 HIS CB . 50027 1 134 . 1 . 1 15 15 HIS N N 15 118.005 0.024 . 1 . . 74 . . 15 HIS N . 50027 1 135 . 1 . 1 16 16 ASN H H 1 7.296 0.007 . 1 . . 43 . . 16 ASN H . 50027 1 136 . 1 . 1 16 16 ASN HD21 H 1 6.714 . . 1 . . 368 . . 16 ASN HD21 . 50027 1 137 . 1 . 1 16 16 ASN HD22 H 1 8.508 . . 1 . . 370 . . 16 ASN HD22 . 50027 1 138 . 1 . 1 16 16 ASN C C 13 172.460 0.04 . 1 . . 128 . . 16 ASN C . 50027 1 139 . 1 . 1 16 16 ASN CA C 13 68.563 0.009 . 1 . . 133 . . 16 ASN CA . 50027 1 140 . 1 . 1 16 16 ASN CB C 13 45.131 0.062 . 1 . . 132 . . 16 ASN CB . 50027 1 141 . 1 . 1 16 16 ASN N N 15 128.931 0.0 . 1 . . 44 . . 16 ASN N . 50027 1 142 . 1 . 1 16 16 ASN ND2 N 15 118.465 . . 1 . . 369 . . 16 ASN ND2 . 50027 1 143 . 1 . 1 17 17 ALA H H 1 9.214 0.005 . 1 . . 63 . . 17 ALA H . 50027 1 144 . 1 . 1 17 17 ALA HA H 1 4.881 0.009 . 1 . . 215 . . 17 ALA HA . 50027 1 145 . 1 . 1 17 17 ALA HB1 H 1 1.349 0.004 . 1 . . 281 . . 17 ALA HB1 . 50027 1 146 . 1 . 1 17 17 ALA HB2 H 1 1.349 0.004 . 1 . . 281 . . 17 ALA HB2 . 50027 1 147 . 1 . 1 17 17 ALA HB3 H 1 1.349 0.004 . 1 . . 281 . . 17 ALA HB3 . 50027 1 148 . 1 . 1 17 17 ALA C C 13 177.573 0.038 . 1 . . 127 . . 17 ALA C . 50027 1 149 . 1 . 1 17 17 ALA CA C 13 51.663 0.058 . 1 . . 131 . . 17 ALA CA . 50027 1 150 . 1 . 1 17 17 ALA CB C 13 20.343 0.022 . 1 . . 130 . . 17 ALA CB . 50027 1 151 . 1 . 1 17 17 ALA N N 15 129.781 0.002 . 1 . . 64 . . 17 ALA N . 50027 1 152 . 1 . 1 18 18 GLY H H 1 8.781 0.004 . 1 . . 27 . . 18 GLY H . 50027 1 153 . 1 . 1 18 18 GLY HA2 H 1 4.504 0.006 . 2 . . 211 . . 18 GLY HA2 . 50027 1 154 . 1 . 1 18 18 GLY HA3 H 1 3.872 0.005 . 2 . . 274 . . 18 GLY HA3 . 50027 1 155 . 1 . 1 18 18 GLY C C 13 173.280 . . 1 . . 126 . . 18 GLY C . 50027 1 156 . 1 . 1 18 18 GLY CA C 13 45.830 0.0 . 1 . . 129 . . 18 GLY CA . 50027 1 157 . 1 . 1 18 18 GLY N N 15 110.054 0.0 . 1 . . 28 . . 18 GLY N . 50027 1 158 . 1 . 1 19 19 PRO C C 13 175.958 . . 1 . . 160 . . 19 PRO C . 50027 1 159 . 1 . 1 19 19 PRO CA C 13 63.862 . . 1 . . 161 . . 19 PRO CA . 50027 1 160 . 1 . 1 19 19 PRO CB C 13 31.204 . . 1 . . 162 . . 19 PRO CB . 50027 1 161 . 1 . 1 20 20 ALA H H 1 8.166 0.002 . 1 . . 37 . . 20 ALA H . 50027 1 162 . 1 . 1 20 20 ALA HA H 1 3.917 0.015 . 1 . . 210 . . 20 ALA HA . 50027 1 163 . 1 . 1 20 20 ALA HB1 H 1 0.806 0.004 . 1 . . 234 . . 20 ALA HB1 . 50027 1 164 . 1 . 1 20 20 ALA HB2 H 1 0.806 0.004 . 1 . . 234 . . 20 ALA HB2 . 50027 1 165 . 1 . 1 20 20 ALA HB3 H 1 0.806 0.004 . 1 . . 234 . . 20 ALA HB3 . 50027 1 166 . 1 . 1 20 20 ALA C C 13 176.937 0.0 . 1 . . 157 . . 20 ALA C . 50027 1 167 . 1 . 1 20 20 ALA CA C 13 52.389 0.025 . 1 . . 158 . . 20 ALA CA . 50027 1 168 . 1 . 1 20 20 ALA CB C 13 18.399 0.004 . 1 . . 159 . . 20 ALA CB . 50027 1 169 . 1 . 1 20 20 ALA N N 15 119.859 0.003 . 1 . . 38 . . 20 ALA N . 50027 1 170 . 1 . 1 21 21 TYR H H 1 7.597 0.003 . 1 . . 55 . . 21 TYR H . 50027 1 171 . 1 . 1 21 21 TYR HA H 1 5.047 0.011 . 1 . . 205 . . 21 TYR HA . 50027 1 172 . 1 . 1 21 21 TYR HB2 H 1 3.045 0.013 . 2 . . 243 . . 21 TYR HB2 . 50027 1 173 . 1 . 1 21 21 TYR HB3 H 1 2.982 0.002 . 2 . . 244 . . 21 TYR HB3 . 50027 1 174 . 1 . 1 21 21 TYR HD1 H 1 7.094 0.002 . 1 . . 343 . . 21 TYR HD1 . 50027 1 175 . 1 . 1 21 21 TYR HD2 H 1 7.094 0.002 . 1 . . 343 . . 21 TYR HD2 . 50027 1 176 . 1 . 1 21 21 TYR HE1 H 1 6.818 0.003 . 1 . . 344 . . 21 TYR HE1 . 50027 1 177 . 1 . 1 21 21 TYR HE2 H 1 6.818 0.003 . 1 . . 344 . . 21 TYR HE2 . 50027 1 178 . 1 . 1 21 21 TYR C C 13 174.607 0.036 . 1 . . 154 . . 21 TYR C . 50027 1 179 . 1 . 1 21 21 TYR CA C 13 56.831 0.028 . 1 . . 156 . . 21 TYR CA . 50027 1 180 . 1 . 1 21 21 TYR CB C 13 42.990 0.011 . 1 . . 155 . . 21 TYR CB . 50027 1 181 . 1 . 1 21 21 TYR N N 15 114.011 0.004 . 1 . . 56 . . 21 TYR N . 50027 1 182 . 1 . 1 22 22 CYS H H 1 9.014 0.002 . 1 . . 17 . . 22 CYS H . 50027 1 183 . 1 . 1 22 22 CYS HA H 1 4.714 0.018 . 1 . . 284 . . 22 CYS HA . 50027 1 184 . 1 . 1 22 22 CYS HB2 H 1 3.278 0.019 . 2 . . 285 . . 22 CYS HB2 . 50027 1 185 . 1 . 1 22 22 CYS HB3 H 1 2.739 0.012 . 2 . . 286 . . 22 CYS HB3 . 50027 1 186 . 1 . 1 22 22 CYS C C 13 173.340 0.012 . 1 . . 151 . . 22 CYS C . 50027 1 187 . 1 . 1 22 22 CYS CA C 13 58.381 0.002 . 1 . . 153 . . 22 CYS CA . 50027 1 188 . 1 . 1 22 22 CYS CB C 13 31.819 0.026 . 1 . . 152 . . 22 CYS CB . 50027 1 189 . 1 . 1 22 22 CYS N N 15 121.215 0.0 . 1 . . 18 . . 22 CYS N . 50027 1 190 . 1 . 1 23 23 VAL H H 1 8.651 0.003 . 1 . . 31 . . 23 VAL H . 50027 1 191 . 1 . 1 23 23 VAL HA H 1 4.314 0.006 . 1 . . 224 . . 23 VAL HA . 50027 1 192 . 1 . 1 23 23 VAL HB H 1 2.448 0.017 . 1 . . 261 . . 23 VAL HB . 50027 1 193 . 1 . 1 23 23 VAL HG11 H 1 1.030 0.01 . 2 . . 262 . . 23 VAL HG11 . 50027 1 194 . 1 . 1 23 23 VAL HG12 H 1 1.030 0.01 . 2 . . 262 . . 23 VAL HG12 . 50027 1 195 . 1 . 1 23 23 VAL HG13 H 1 1.030 0.01 . 2 . . 262 . . 23 VAL HG13 . 50027 1 196 . 1 . 1 23 23 VAL HG21 H 1 0.865 0.009 . 2 . . 263 . . 23 VAL HG21 . 50027 1 197 . 1 . 1 23 23 VAL HG22 H 1 0.865 0.009 . 2 . . 263 . . 23 VAL HG22 . 50027 1 198 . 1 . 1 23 23 VAL HG23 H 1 0.865 0.009 . 2 . . 263 . . 23 VAL HG23 . 50027 1 199 . 1 . 1 23 23 VAL C C 13 174.773 0.022 . 1 . . 150 . . 23 VAL C . 50027 1 200 . 1 . 1 23 23 VAL CA C 13 61.972 0.031 . 1 . . 148 . . 23 VAL CA . 50027 1 201 . 1 . 1 23 23 VAL CB C 13 35.141 0.003 . 1 . . 147 . . 23 VAL CB . 50027 1 202 . 1 . 1 23 23 VAL CG1 C 13 21.771 . . 2 . . 297 . . 23 VAL CG1 . 50027 1 203 . 1 . 1 23 23 VAL CG2 C 13 20.995 0.005 . 2 . . 298 . . 23 VAL CG2 . 50027 1 204 . 1 . 1 23 23 VAL N N 15 125.616 0.007 . 1 . . 32 . . 23 VAL N . 50027 1 205 . 1 . 1 24 24 GLY H H 1 8.807 0.005 . 1 . . 19 . . 24 GLY H . 50027 1 206 . 1 . 1 24 24 GLY HA2 H 1 3.150 0.022 . 2 . . 242 . . 24 GLY HA2 . 50027 1 207 . 1 . 1 24 24 GLY HA3 H 1 5.059 0.007 . 2 . . 275 . . 24 GLY HA3 . 50027 1 208 . 1 . 1 24 24 GLY C C 13 172.084 0.022 . 1 . . 149 . . 24 GLY C . 50027 1 209 . 1 . 1 24 24 GLY CA C 13 43.553 0.017 . 1 . . 146 . . 24 GLY CA . 50027 1 210 . 1 . 1 24 24 GLY N N 15 113.918 0.0 . 1 . . 20 . . 24 GLY N . 50027 1 211 . 1 . 1 25 25 TYR H H 1 8.910 0.005 . 1 . . 47 . . 25 TYR H . 50027 1 212 . 1 . 1 25 25 TYR HA H 1 4.684 0.021 . 1 . . 206 . . 25 TYR HA . 50027 1 213 . 1 . 1 25 25 TYR HB2 H 1 2.202 0.023 . 1 . . 259 . . 25 TYR HB2 . 50027 1 214 . 1 . 1 25 25 TYR HD1 H 1 7.033 0.002 . 1 . . 345 . . 25 TYR HD1 . 50027 1 215 . 1 . 1 25 25 TYR HD2 H 1 7.033 0.002 . 1 . . 345 . . 25 TYR HD2 . 50027 1 216 . 1 . 1 25 25 TYR HE1 H 1 6.777 0.004 . 1 . . 346 . . 25 TYR HE1 . 50027 1 217 . 1 . 1 25 25 TYR HE2 H 1 6.777 0.004 . 1 . . 346 . . 25 TYR HE2 . 50027 1 218 . 1 . 1 25 25 TYR C C 13 176.627 . . 1 . . 180 . . 25 TYR C . 50027 1 219 . 1 . 1 25 25 TYR CA C 13 57.390 0.0 . 1 . . 182 . . 25 TYR CA . 50027 1 220 . 1 . 1 25 25 TYR CB C 13 40.089 0.001 . 1 . . 181 . . 25 TYR CB . 50027 1 221 . 1 . 1 25 25 TYR N N 15 125.128 0.005 . 1 . . 48 . . 25 TYR N . 50027 1 222 . 1 . 1 26 26 CYS HA H 1 5.267 0.002 . 1 . . 363 . . 26 CYS HA . 50027 1 223 . 1 . 1 26 26 CYS HB2 H 1 3.515 0.001 . 2 . . 364 . . 26 CYS HB2 . 50027 1 224 . 1 . 1 26 26 CYS HB3 H 1 3.584 0.001 . 2 . . 365 . . 26 CYS HB3 . 50027 1 225 . 1 . 1 28 28 ASN HA H 1 4.948 0.003 . 1 . . 313 . . 28 ASN HA . 50027 1 226 . 1 . 1 28 28 ASN HB2 H 1 2.926 . . 2 . . 312 . . 28 ASN HB2 . 50027 1 227 . 1 . 1 28 28 ASN HB3 H 1 2.722 0.003 . 2 . . 314 . . 28 ASN HB3 . 50027 1 228 . 1 . 1 28 28 ASN HD21 H 1 6.904 0.002 . 1 . . 357 . . 28 ASN HD21 . 50027 1 229 . 1 . 1 28 28 ASN HD22 H 1 7.593 0.002 . 1 . . 358 . . 28 ASN HD22 . 50027 1 230 . 1 . 1 28 28 ASN C C 13 176.041 . . 1 . . 177 . . 28 ASN C . 50027 1 231 . 1 . 1 28 28 ASN CA C 13 52.160 . . 1 . . 179 . . 28 ASN CA . 50027 1 232 . 1 . 1 28 28 ASN CB C 13 37.729 0.001 . 1 . . 178 . . 28 ASN CB . 50027 1 233 . 1 . 1 28 28 ASN ND2 N 15 112.899 0.009 . 1 . . 361 . . 28 ASN ND2 . 50027 1 234 . 1 . 1 29 29 ASN H H 1 7.978 0.003 . 1 . . 1 . . 29 ASN H . 50027 1 235 . 1 . 1 29 29 ASN HA H 1 4.587 0.009 . 1 . . 208 . . 29 ASN HA . 50027 1 236 . 1 . 1 29 29 ASN HB2 H 1 2.803 0.01 . 2 . . 232 . . 29 ASN HB2 . 50027 1 237 . 1 . 1 29 29 ASN HB3 H 1 2.928 0.008 . 2 . . 233 . . 29 ASN HB3 . 50027 1 238 . 1 . 1 29 29 ASN HD21 H 1 6.856 0.003 . 1 . . 334 . . 29 ASN HD21 . 50027 1 239 . 1 . 1 29 29 ASN HD22 H 1 7.378 0.002 . 1 . . 335 . . 29 ASN HD22 . 50027 1 240 . 1 . 1 29 29 ASN C C 13 175.342 0.018 . 1 . . 174 . . 29 ASN C . 50027 1 241 . 1 . 1 29 29 ASN CA C 13 54.999 0.05 . 1 . . 175 . . 29 ASN CA . 50027 1 242 . 1 . 1 29 29 ASN CB C 13 39.999 0.02 . 1 . . 176 . . 29 ASN CB . 50027 1 243 . 1 . 1 29 29 ASN N N 15 115.765 0.005 . 1 . . 2 . . 29 ASN N . 50027 1 244 . 1 . 1 29 29 ASN ND2 N 15 115.212 0.01 . 1 . . 336 . . 29 ASN ND2 . 50027 1 245 . 1 . 1 30 30 GLY H H 1 8.516 0.003 . 1 . . 53 . . 30 GLY H . 50027 1 246 . 1 . 1 30 30 GLY HA2 H 1 3.779 0.005 . 2 . . 257 . . 30 GLY HA2 . 50027 1 247 . 1 . 1 30 30 GLY HA3 H 1 4.377 0.005 . 2 . . 311 . . 30 GLY HA3 . 50027 1 248 . 1 . 1 30 30 GLY C C 13 173.711 0.024 . 1 . . 172 . . 30 GLY C . 50027 1 249 . 1 . 1 30 30 GLY CA C 13 44.181 0.025 . 1 . . 173 . . 30 GLY CA . 50027 1 250 . 1 . 1 30 30 GLY N N 15 109.894 0.0 . 1 . . 54 . . 30 GLY N . 50027 1 251 . 1 . 1 31 31 VAL H H 1 8.204 0.004 . 1 . . 39 . . 31 VAL H . 50027 1 252 . 1 . 1 31 31 VAL HA H 1 3.511 0.006 . 1 . . 225 . . 31 VAL HA . 50027 1 253 . 1 . 1 31 31 VAL HB H 1 1.988 0.009 . 1 . . 276 . . 31 VAL HB . 50027 1 254 . 1 . 1 31 31 VAL HG11 H 1 0.935 0.014 . 1 . . 277 . . 31 VAL HG11 . 50027 1 255 . 1 . 1 31 31 VAL HG12 H 1 0.935 0.014 . 1 . . 277 . . 31 VAL HG12 . 50027 1 256 . 1 . 1 31 31 VAL HG13 H 1 0.935 0.014 . 1 . . 277 . . 31 VAL HG13 . 50027 1 257 . 1 . 1 31 31 VAL C C 13 176.764 0.018 . 1 . . 169 . . 31 VAL C . 50027 1 258 . 1 . 1 31 31 VAL CA C 13 65.470 0.074 . 1 . . 170 . . 31 VAL CA . 50027 1 259 . 1 . 1 31 31 VAL CB C 13 32.102 0.029 . 1 . . 171 . . 31 VAL CB . 50027 1 260 . 1 . 1 31 31 VAL CG1 C 13 21.711 0.002 . 1 . . 304 . . 31 VAL CG1 . 50027 1 261 . 1 . 1 31 31 VAL N N 15 118.758 0.0 . 1 . . 40 . . 31 VAL N . 50027 1 262 . 1 . 1 32 32 VAL H H 1 8.066 0.003 . 1 . . 67 . . 32 VAL H . 50027 1 263 . 1 . 1 32 32 VAL HA H 1 3.633 0.008 . 1 . . 209 . . 32 VAL HA . 50027 1 264 . 1 . 1 32 32 VAL HB H 1 2.001 0.009 . 1 . . 252 . . 32 VAL HB . 50027 1 265 . 1 . 1 32 32 VAL HG11 H 1 0.994 0.036 . 2 . . 253 . . 32 VAL HG11 . 50027 1 266 . 1 . 1 32 32 VAL HG12 H 1 0.994 0.036 . 2 . . 253 . . 32 VAL HG12 . 50027 1 267 . 1 . 1 32 32 VAL HG13 H 1 0.994 0.036 . 2 . . 253 . . 32 VAL HG13 . 50027 1 268 . 1 . 1 32 32 VAL HG21 H 1 0.888 0.007 . 2 . . 254 . . 32 VAL HG21 . 50027 1 269 . 1 . 1 32 32 VAL HG22 H 1 0.888 0.007 . 2 . . 254 . . 32 VAL HG22 . 50027 1 270 . 1 . 1 32 32 VAL HG23 H 1 0.888 0.007 . 2 . . 254 . . 32 VAL HG23 . 50027 1 271 . 1 . 1 32 32 VAL C C 13 179.862 0.016 . 1 . . 168 . . 32 VAL C . 50027 1 272 . 1 . 1 32 32 VAL CA C 13 66.872 0.024 . 1 . . 166 . . 32 VAL CA . 50027 1 273 . 1 . 1 32 32 VAL CB C 13 30.690 0.018 . 1 . . 167 . . 32 VAL CB . 50027 1 274 . 1 . 1 32 32 VAL CG1 C 13 22.830 0.0 . 2 . . 305 . . 32 VAL CG1 . 50027 1 275 . 1 . 1 32 32 VAL CG2 C 13 21.060 0.0 . 2 . . 306 . . 32 VAL CG2 . 50027 1 276 . 1 . 1 32 32 VAL N N 15 122.172 0.002 . 1 . . 68 . . 32 VAL N . 50027 1 277 . 1 . 1 33 33 THR H H 1 7.940 0.002 . 1 . . 71 . . 33 THR H . 50027 1 278 . 1 . 1 33 33 THR HA H 1 3.850 0.007 . 1 . . 218 . . 33 THR HA . 50027 1 279 . 1 . 1 33 33 THR HB H 1 3.705 0.01 . 1 . . 266 . . 33 THR HB . 50027 1 280 . 1 . 1 33 33 THR HG21 H 1 1.033 0.011 . 1 . . 265 . . 33 THR HG1 . 50027 1 281 . 1 . 1 33 33 THR HG22 H 1 1.033 0.011 . 1 . . 265 . . 33 THR HG1 . 50027 1 282 . 1 . 1 33 33 THR HG23 H 1 1.033 0.011 . 1 . . 265 . . 33 THR HG1 . 50027 1 283 . 1 . 1 33 33 THR C C 13 173.137 . . 1 . . 163 . . 33 THR C . 50027 1 284 . 1 . 1 33 33 THR CA C 13 67.222 0.022 . 1 . . 164 . . 33 THR CA . 50027 1 285 . 1 . 1 33 33 THR CB C 13 68.410 0.054 . 1 . . 165 . . 33 THR CB . 50027 1 286 . 1 . 1 33 33 THR CG2 C 13 21.288 0.002 . 1 . . 293 . . 33 THR CG2 . 50027 1 287 . 1 . 1 33 33 THR N N 15 118.888 0.003 . 1 . . 72 . . 33 THR N . 50027 1 288 . 1 . 1 34 34 ARG H H 1 8.778 0.004 . 1 . . 9 . . 34 ARG H . 50027 1 289 . 1 . 1 34 34 ARG HB2 H 1 2.298 0.011 . 2 . . 318 . . 34 ARG HB2 . 50027 1 290 . 1 . 1 34 34 ARG HB3 H 1 2.011 0.002 . 2 . . 319 . . 34 ARG HB3 . 50027 1 291 . 1 . 1 34 34 ARG HG2 H 1 1.914 0.017 . 2 . . 320 . . 34 ARG HG2 . 50027 1 292 . 1 . 1 34 34 ARG HG3 H 1 1.271 0.005 . 2 . . 321 . . 34 ARG HG3 . 50027 1 293 . 1 . 1 34 34 ARG HD2 H 1 3.206 0.008 . 2 . . 316 . . 34 ARG HD2 . 50027 1 294 . 1 . 1 34 34 ARG HD3 H 1 3.141 0.01 . 2 . . 317 . . 34 ARG HD3 . 50027 1 295 . 1 . 1 34 34 ARG C C 13 175.366 0.006 . 1 . . 109 . . 34 ARG C . 50027 1 296 . 1 . 1 34 34 ARG CA C 13 74.477 0.076 . 1 . . 110 . . 34 ARG CA . 50027 1 297 . 1 . 1 34 34 ARG CB C 13 35.110 0.013 . 1 . . 111 . . 34 ARG CB . 50027 1 298 . 1 . 1 34 34 ARG CG C 13 25.731 0.0 . 1 . . 330 . . 34 ARG CG . 50027 1 299 . 1 . 1 34 34 ARG CD C 13 43.044 0.026 . 1 . . 315 . . 34 ARG CD . 50027 1 300 . 1 . 1 34 34 ARG N N 15 130.011 0.0 . 1 . . 10 . . 34 ARG N . 50027 1 301 . 1 . 1 35 35 ASN H H 1 8.530 0.004 . 1 . . 61 . . 35 ASN H . 50027 1 302 . 1 . 1 35 35 ASN HA H 1 4.350 0.005 . 1 . . 227 . . 35 ASN HA . 50027 1 303 . 1 . 1 35 35 ASN HB2 H 1 2.886 0.01 . 2 . . 230 . . 35 ASN HB2 . 50027 1 304 . 1 . 1 35 35 ASN HB3 H 1 2.780 0.01 . 2 . . 231 . . 35 ASN HB3 . 50027 1 305 . 1 . 1 35 35 ASN HD21 H 1 7.650 0.003 . 1 . . 352 . . 35 ASN HD21 . 50027 1 306 . 1 . 1 35 35 ASN HD22 H 1 7.005 0.004 . 1 . . 354 . . 35 ASN HD22 . 50027 1 307 . 1 . 1 35 35 ASN C C 13 177.375 0.004 . 1 . . 106 . . 35 ASN C . 50027 1 308 . 1 . 1 35 35 ASN CA C 13 55.459 0.022 . 1 . . 108 . . 35 ASN CA . 50027 1 309 . 1 . 1 35 35 ASN CB C 13 37.372 0.025 . 1 . . 107 . . 35 ASN CB . 50027 1 310 . 1 . 1 35 35 ASN N N 15 115.856 0.021 . 1 . . 62 . . 35 ASN N . 50027 1 311 . 1 . 1 35 35 ASN ND2 N 15 112.396 0.005 . 1 . . 353 . . 35 ASN ND2 . 50027 1 312 . 1 . 1 36 36 ALA H H 1 8.128 0.002 . 1 . . 35 . . 36 ALA H . 50027 1 313 . 1 . 1 36 36 ALA HA H 1 4.161 0.01 . 1 . . 212 . . 36 ALA HA . 50027 1 314 . 1 . 1 36 36 ALA HB1 H 1 1.504 0.005 . 1 . . 280 . . 36 ALA HB1 . 50027 1 315 . 1 . 1 36 36 ALA HB2 H 1 1.504 0.005 . 1 . . 280 . . 36 ALA HB2 . 50027 1 316 . 1 . 1 36 36 ALA HB3 H 1 1.504 0.005 . 1 . . 280 . . 36 ALA HB3 . 50027 1 317 . 1 . 1 36 36 ALA C C 13 180.441 0.01 . 1 . . 103 . . 36 ALA C . 50027 1 318 . 1 . 1 36 36 ALA CA C 13 55.491 0.002 . 1 . . 105 . . 36 ALA CA . 50027 1 319 . 1 . 1 36 36 ALA CB C 13 17.410 0.0 . 1 . . 104 . . 36 ALA CB . 50027 1 320 . 1 . 1 36 36 ALA N N 15 126.943 0.002 . 1 . . 36 . . 36 ALA N . 50027 1 321 . 1 . 1 37 37 ASN H H 1 8.379 0.003 . 1 . . 57 . . 37 ASN H . 50027 1 322 . 1 . 1 37 37 ASN HA H 1 4.251 0.011 . 1 . . 207 . . 37 ASN HA . 50027 1 323 . 1 . 1 37 37 ASN HB2 H 1 3.008 0.008 . 2 . . 250 . . 37 ASN HB2 . 50027 1 324 . 1 . 1 37 37 ASN HB3 H 1 2.518 0.011 . 2 . . 251 . . 37 ASN HB3 . 50027 1 325 . 1 . 1 37 37 ASN HD21 H 1 6.132 0.004 . 1 . . 337 . . 37 ASN HD21 . 50027 1 326 . 1 . 1 37 37 ASN HD22 H 1 6.376 0.004 . 1 . . 338 . . 37 ASN HD22 . 50027 1 327 . 1 . 1 37 37 ASN C C 13 177.053 0.004 . 1 . . 100 . . 37 ASN C . 50027 1 328 . 1 . 1 37 37 ASN CA C 13 55.210 0.0 . 1 . . 102 . . 37 ASN CA . 50027 1 329 . 1 . 1 37 37 ASN CB C 13 36.739 0.019 . 1 . . 101 . . 37 ASN CB . 50027 1 330 . 1 . 1 37 37 ASN N N 15 118.457 0.004 . 1 . . 58 . . 37 ASN N . 50027 1 331 . 1 . 1 37 37 ASN ND2 N 15 107.713 0.0 . 1 . . 339 . . 37 ASN ND2 . 50027 1 332 . 1 . 1 38 38 ALA H H 1 7.709 0.004 . 1 . . 11 . . 38 ALA H . 50027 1 333 . 1 . 1 38 38 ALA HA H 1 3.697 0.01 . 1 . . 256 . . 38 ALA HA . 50027 1 334 . 1 . 1 38 38 ALA HB1 H 1 1.522 0.008 . 1 . . 255 . . 38 ALA HB1 . 50027 1 335 . 1 . 1 38 38 ALA HB2 H 1 1.522 0.008 . 1 . . 255 . . 38 ALA HB2 . 50027 1 336 . 1 . 1 38 38 ALA HB3 H 1 1.522 0.008 . 1 . . 255 . . 38 ALA HB3 . 50027 1 337 . 1 . 1 38 38 ALA C C 13 179.077 0.009 . 1 . . 97 . . 38 ALA C . 50027 1 338 . 1 . 1 38 38 ALA CA C 13 55.190 0.001 . 1 . . 98 . . 38 ALA CA . 50027 1 339 . 1 . 1 38 38 ALA CB C 13 17.998 0.031 . 1 . . 99 . . 38 ALA CB . 50027 1 340 . 1 . 1 38 38 ALA N N 15 123.433 0.005 . 1 . . 12 . . 38 ALA N . 50027 1 341 . 1 . 1 39 39 ASN H H 1 8.099 0.003 . 1 . . 33 . . 39 ASN H . 50027 1 342 . 1 . 1 39 39 ASN HA H 1 4.402 0.013 . 1 . . 216 . . 39 ASN HA . 50027 1 343 . 1 . 1 39 39 ASN HB2 H 1 2.825 0.008 . 1 . . 289 . . 39 ASN HB2 . 50027 1 344 . 1 . 1 39 39 ASN HD21 H 1 6.939 0.002 . 1 . . 355 . . 39 ASN HD21 . 50027 1 345 . 1 . 1 39 39 ASN HD22 H 1 7.571 0.002 . 1 . . 356 . . 39 ASN HD22 . 50027 1 346 . 1 . 1 39 39 ASN C C 13 177.906 0.024 . 1 . . 94 . . 39 ASN C . 50027 1 347 . 1 . 1 39 39 ASN CA C 13 56.420 0.028 . 1 . . 95 . . 39 ASN CA . 50027 1 348 . 1 . 1 39 39 ASN CB C 13 38.612 0.021 . 1 . . 96 . . 39 ASN CB . 50027 1 349 . 1 . 1 39 39 ASN N N 15 117.945 0.003 . 1 . . 34 . . 39 ASN N . 50027 1 350 . 1 . 1 39 39 ASN ND2 N 15 113.968 . . 1 . . 362 . . 39 ASN ND2 . 50027 1 351 . 1 . 1 40 40 VAL H H 1 7.973 0.004 . 1 . . 25 . . 40 VAL H . 50027 1 352 . 1 . 1 40 40 VAL HA H 1 3.591 0.01 . 1 . . 201 . . 40 VAL HA . 50027 1 353 . 1 . 1 40 40 VAL HB H 1 2.087 0.013 . 1 . . 239 . . 40 VAL HB . 50027 1 354 . 1 . 1 40 40 VAL HG11 H 1 1.079 0.006 . 2 . . 240 . . 40 VAL HG11 . 50027 1 355 . 1 . 1 40 40 VAL HG12 H 1 1.079 0.006 . 2 . . 240 . . 40 VAL HG12 . 50027 1 356 . 1 . 1 40 40 VAL HG13 H 1 1.079 0.006 . 2 . . 240 . . 40 VAL HG13 . 50027 1 357 . 1 . 1 40 40 VAL HG21 H 1 0.884 0.006 . 2 . . 241 . . 40 VAL HG21 . 50027 1 358 . 1 . 1 40 40 VAL HG22 H 1 0.884 0.006 . 2 . . 241 . . 40 VAL HG22 . 50027 1 359 . 1 . 1 40 40 VAL HG23 H 1 0.884 0.006 . 2 . . 241 . . 40 VAL HG23 . 50027 1 360 . 1 . 1 40 40 VAL C C 13 178.521 0.018 . 1 . . 93 . . 40 VAL C . 50027 1 361 . 1 . 1 40 40 VAL CA C 13 65.989 0.044 . 1 . . 91 . . 40 VAL CA . 50027 1 362 . 1 . 1 40 40 VAL CB C 13 31.502 0.056 . 1 . . 90 . . 40 VAL CB . 50027 1 363 . 1 . 1 40 40 VAL CG1 C 13 22.840 0.0 . 2 . . 307 . . 40 VAL CG1 . 50027 1 364 . 1 . 1 40 40 VAL CG2 C 13 21.259 0.001 . 2 . . 309 . . 40 VAL CG2 . 50027 1 365 . 1 . 1 40 40 VAL N N 15 121.679 0.008 . 1 . . 26 . . 40 VAL N . 50027 1 366 . 1 . 1 41 41 ALA H H 1 7.726 0.002 . 1 . . 41 . . 41 ALA H . 50027 1 367 . 1 . 1 41 41 ALA HA H 1 3.668 0.011 . 1 . . 237 . . 41 ALA HA . 50027 1 368 . 1 . 1 41 41 ALA HB1 H 1 1.257 0.005 . 1 . . 238 . . 41 ALA HB1 . 50027 1 369 . 1 . 1 41 41 ALA HB2 H 1 1.257 0.005 . 1 . . 238 . . 41 ALA HB2 . 50027 1 370 . 1 . 1 41 41 ALA HB3 H 1 1.257 0.005 . 1 . . 238 . . 41 ALA HB3 . 50027 1 371 . 1 . 1 41 41 ALA C C 13 177.990 0.012 . 1 . . 92 . . 41 ALA C . 50027 1 372 . 1 . 1 41 41 ALA CA C 13 55.229 0.041 . 1 . . 89 . . 41 ALA CA . 50027 1 373 . 1 . 1 41 41 ALA CB C 13 19.001 0.023 . 1 . . 88 . . 41 ALA CB . 50027 1 374 . 1 . 1 41 41 ALA N N 15 120.583 0.002 . 1 . . 42 . . 41 ALA N . 50027 1 375 . 1 . 1 42 42 LYS H H 1 8.790 0.005 . 1 . . 21 . . 42 LYS H . 50027 1 376 . 1 . 1 42 42 LYS HB2 H 1 2.394 0.005 . 2 . . 324 . . 42 LYS HB2 . 50027 1 377 . 1 . 1 42 42 LYS HB3 H 1 2.105 0.008 . 2 . . 325 . . 42 LYS HB3 . 50027 1 378 . 1 . 1 42 42 LYS HG2 H 1 1.081 0.003 . 1 . . 327 . . 42 LYS HG2 . 50027 1 379 . 1 . 1 42 42 LYS HD2 H 1 1.748 0.008 . 1 . . 326 . . 42 LYS HD2 . 50027 1 380 . 1 . 1 42 42 LYS HE2 H 1 2.983 0.003 . 1 . . 322 . . 42 LYS HE2 . 50027 1 381 . 1 . 1 42 42 LYS C C 13 175.193 . . 1 . . 85 . . 42 LYS C . 50027 1 382 . 1 . 1 42 42 LYS CA C 13 75.496 0.073 . 1 . . 86 . . 42 LYS CA . 50027 1 383 . 1 . 1 42 42 LYS CB C 13 39.429 0.025 . 1 . . 87 . . 42 LYS CB . 50027 1 384 . 1 . 1 42 42 LYS CG C 13 23.032 . . 1 . . 329 . . 42 LYS CG . 50027 1 385 . 1 . 1 42 42 LYS CD C 13 28.889 0.0 . 1 . . 328 . . 42 LYS CD . 50027 1 386 . 1 . 1 42 42 LYS CE C 13 42.254 0.0 . 1 . . 323 . . 42 LYS CE . 50027 1 387 . 1 . 1 42 42 LYS N N 15 123.860 0.013 . 1 . . 22 . . 42 LYS N . 50027 1 388 . 1 . 1 43 43 THR H H 1 7.051 0.003 . 1 . . 15 . . 43 THR H . 50027 1 389 . 1 . 1 43 43 THR HA H 1 4.251 0.02 . 1 . . 217 . . 43 THR HA . 50027 1 390 . 1 . 1 43 43 THR HB H 1 4.443 0.008 . 1 . . 268 . . 43 THR HB . 50027 1 391 . 1 . 1 43 43 THR HG21 H 1 1.173 0.015 . 1 . . 269 . . 43 THR HG1 . 50027 1 392 . 1 . 1 43 43 THR HG22 H 1 1.173 0.015 . 1 . . 269 . . 43 THR HG1 . 50027 1 393 . 1 . 1 43 43 THR HG23 H 1 1.173 0.015 . 1 . . 269 . . 43 THR HG1 . 50027 1 394 . 1 . 1 43 43 THR C C 13 173.645 0.03 . 1 . . 84 . . 43 THR C . 50027 1 395 . 1 . 1 43 43 THR CA C 13 61.884 0.014 . 1 . . 81 . . 43 THR CA . 50027 1 396 . 1 . 1 43 43 THR CB C 13 69.224 0.043 . 1 . . 82 . . 43 THR CB . 50027 1 397 . 1 . 1 43 43 THR CG2 C 13 21.870 0.0 . 1 . . 292 . . 43 THR CG2 . 50027 1 398 . 1 . 1 43 43 THR N N 15 105.266 0.005 . 1 . . 16 . . 43 THR N . 50027 1 399 . 1 . 1 44 44 ALA H H 1 7.155 0.003 . 1 . . 51 . . 44 ALA H . 50027 1 400 . 1 . 1 44 44 ALA HA H 1 3.886 0.002 . 1 . . 221 . . 44 ALA HA . 50027 1 401 . 1 . 1 44 44 ALA HB1 H 1 1.269 0.002 . 1 . . 267 . . 44 ALA HB1 . 50027 1 402 . 1 . 1 44 44 ALA HB2 H 1 1.269 0.002 . 1 . . 267 . . 44 ALA HB2 . 50027 1 403 . 1 . 1 44 44 ALA HB3 H 1 1.269 0.002 . 1 . . 267 . . 44 ALA HB3 . 50027 1 404 . 1 . 1 44 44 ALA C C 13 182.761 . . 1 . . 83 . . 44 ALA C . 50027 1 405 . 1 . 1 44 44 ALA CA C 13 54.926 . . 1 . . 80 . . 44 ALA CA . 50027 1 406 . 1 . 1 44 44 ALA CB C 13 18.715 0.064 . 1 . . 79 . . 44 ALA CB . 50027 1 407 . 1 . 1 44 44 ALA N N 15 132.531 0.003 . 1 . . 52 . . 44 ALA N . 50027 1 stop_ save_