data_51855 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51855 _Entry.Title ; Backbone and side-chain chemical shift assignments of the N terminal domain of the MazE9 (nMazE9) antitoxin in Mycobacterium tuberculosis ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2023-02-23 _Entry.Accession_date 2023-02-23 _Entry.Last_release_date 2023-02-23 _Entry.Original_release_date 2023-02-23 _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 . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details ; The MazE9 antitoxin in Mtb H37Rv carries an alternative name; MazE9-mt1. It belongs to the Rv2801A locus in the Mtb genome. Here, sequence specific assignments for backbone and side-chain nuclei of the N terminal structured domain of MazE9, referred to as nMazE9, has been provided. ; _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 Tanaya 'Basu Roy' . . . 0000-0002-1656-3209 51855 2 Siddhartha Sarma . P. . 0000-0001-7619-8904 51855 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51855 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 126 51855 '15N chemical shifts' 44 51855 '1H chemical shifts' 292 51855 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2023-11-21 . original BMRB . 51855 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 51850 'C terminal domain (CTD) of MazE9 antitoxin' 51855 BMRB 51857 'MazE9 antitoxin' 51855 BMRB 51858 'P44A mutant of the MazE9 antitoxin' 51855 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51855 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 37737533 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Insights into the solution structure and transcriptional regulation of the MazE9 antitoxin in Mycobacterium tuberculosis ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Proteins _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _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 . _Citation.Page_last . _Citation.Year 2023 _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 Tanaya 'Basu Roy' . . . . 51855 1 2 Siddhartha Sarma . P. . . 51855 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID MazE9 51855 1 'Mycobacterium tuberculosis' 51855 1 mazE-mt1 51855 1 transcription 51855 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51855 _Assembly.ID 1 _Assembly.Name nMazE9 _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _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 'nMazE9, Chain A' 1 $entity_1 . . yes native no no . . . 51855 1 2 'nMazE9, Chain B' 1 $entity_1 . . yes native no no . . . 51855 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51855 _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 . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; SGSMKLSVSLSDDDVAILDA YVKRAGLPSRSAGLQHAIRV LRY ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq ; The first three amino acids (SGS) in this sequence is from the purification tag. Numbering starts from 1, beginning with the residues belonging to the tag. ; _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 43 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _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 . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . SER . 51855 1 2 . GLY . 51855 1 3 . SER . 51855 1 4 . MET . 51855 1 5 . LYS . 51855 1 6 . LEU . 51855 1 7 . SER . 51855 1 8 . VAL . 51855 1 9 . SER . 51855 1 10 . LEU . 51855 1 11 . SER . 51855 1 12 . ASP . 51855 1 13 . ASP . 51855 1 14 . ASP . 51855 1 15 . VAL . 51855 1 16 . ALA . 51855 1 17 . ILE . 51855 1 18 . LEU . 51855 1 19 . ASP . 51855 1 20 . ALA . 51855 1 21 . TYR . 51855 1 22 . VAL . 51855 1 23 . LYS . 51855 1 24 . ARG . 51855 1 25 . ALA . 51855 1 26 . GLY . 51855 1 27 . LEU . 51855 1 28 . PRO . 51855 1 29 . SER . 51855 1 30 . ARG . 51855 1 31 . SER . 51855 1 32 . ALA . 51855 1 33 . GLY . 51855 1 34 . LEU . 51855 1 35 . GLN . 51855 1 36 . HIS . 51855 1 37 . ALA . 51855 1 38 . ILE . 51855 1 39 . ARG . 51855 1 40 . VAL . 51855 1 41 . LEU . 51855 1 42 . ARG . 51855 1 43 . TYR . 51855 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . SER 1 1 51855 1 . GLY 2 2 51855 1 . SER 3 3 51855 1 . MET 4 4 51855 1 . LYS 5 5 51855 1 . LEU 6 6 51855 1 . SER 7 7 51855 1 . VAL 8 8 51855 1 . SER 9 9 51855 1 . LEU 10 10 51855 1 . SER 11 11 51855 1 . ASP 12 12 51855 1 . ASP 13 13 51855 1 . ASP 14 14 51855 1 . VAL 15 15 51855 1 . ALA 16 16 51855 1 . ILE 17 17 51855 1 . LEU 18 18 51855 1 . ASP 19 19 51855 1 . ALA 20 20 51855 1 . TYR 21 21 51855 1 . VAL 22 22 51855 1 . LYS 23 23 51855 1 . ARG 24 24 51855 1 . ALA 25 25 51855 1 . GLY 26 26 51855 1 . LEU 27 27 51855 1 . PRO 28 28 51855 1 . SER 29 29 51855 1 . ARG 30 30 51855 1 . SER 31 31 51855 1 . ALA 32 32 51855 1 . GLY 33 33 51855 1 . LEU 34 34 51855 1 . GLN 35 35 51855 1 . HIS 36 36 51855 1 . ALA 37 37 51855 1 . ILE 38 38 51855 1 . ARG 39 39 51855 1 . VAL 40 40 51855 1 . LEU 41 41 51855 1 . ARG 42 42 51855 1 . TYR 43 43 51855 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 51855 _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 . 1773 organism . 'Mycobacterium tuberculosis' 'Mycobacterium tuberculosis' . . Bacteria . Mycobacterium tuberculosis H37Rv . . . . . . . . . . 'mazE9 (locus: Rv2801A)' . 51855 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 51855 _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 . . pET21a(+) . . . 51855 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51855 _Sample.ID 1 _Sample.Name 'unlabeled nMazE9' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 2 _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 nMazE9 'natural abundance' . . 1 $entity_1 . . 450 450 500 uM . . . . 51855 1 2 'potassium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 51855 1 3 'sodium chloride' 'natural abundance' . . . . . . 20 . . mM . . . . 51855 1 4 'sodium azide' 'natural abundance' . . . . . . 0.01 . . % . . . . 51855 1 5 D2O 'natural abundance' . . . . . . 10 . . % . . . . 51855 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 51855 _Sample.ID 2 _Sample.Name DL-nMazE9 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 nMazE9 '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 430 . . uM . . . . 51855 2 2 'potassium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 51855 2 3 'sodium chloride' 'natural abundance' . . . . . . 20 . . mM . . . . 51855 2 4 'sodium azide' 'natural abundance' . . . . . . 0.01 . . % . . . . 51855 2 5 D2O 'natural abundance' . . . . . . 10 . . % . . . . 51855 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 51855 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'phosphate buffer pH 7.0' _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' 20 . mM 51855 1 pH 7.0 . pH 51855 1 pressure 1 . atm 51855 1 temperature 298 . K 51855 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51855 _Software.ID 1 _Software.Type . _Software.Name VNMRj _Software.Version 4.2 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'NMR data acquisition' . 51855 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 51855 _Software.ID 2 _Software.Type . _Software.Name 'TopSpin (Bruker)' _Software.Version 4.1.0 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'NMR data acquisition' . 51855 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 51855 _Software.ID 3 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'NMR data processing' . 51855 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 51855 _Software.ID 4 _Software.Type . _Software.Name 'CcpNMR Analysis' _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'NMR data analysis' . 51855 4 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 51855 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Agilent (Varian) DDS2 600MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model DDS2 _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength '600 MHz' save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 51855 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name 'Bruker AVANCE III 700 MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength '700 MHz' 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 51855 _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-1H TOCSY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51855 1 2 '2D 1H-1H NOESY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51855 1 3 '3D HNCACB' no no no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 'Acquired using Varian Shigemi tube' 51855 1 4 '3D CC(CO)NH-TOCSY' no no no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 'Acquired using Varian Shigemi tube' 51855 1 5 '2D 1H-15N HSQC' no no no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 'Acquired using Varian Shigemi tube' 51855 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 51855 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'Chemical shift reference set for nMazE9' _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 na indirect 0.251449530 . . . . . 51855 1 H 1 DSS 'methyl protons' . . . . ppm 0 na direct 1 . . . . . 51855 1 N 15 DSS 'methyl protons' . . . . ppm 0 na indirect 0.101329118 . . . . . 51855 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 51855 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'Assigned chemical shifts for nMazE9' _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-1H TOCSY' . . . 51855 1 2 '2D 1H-1H NOESY' . . . 51855 1 3 '3D HNCACB' . . . 51855 1 4 '3D CC(CO)NH-TOCSY' . . . 51855 1 5 '2D 1H-15N HSQC' . . . 51855 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 $software_4 . . 51855 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 2 2 GLY CA C 13 45.126 0.017 . 1 . . . . . 2 GLY CA . 51855 1 2 . 1 . 1 3 3 SER H H 1 8.052 0.004 . 1 . . . . . 3 SER H . 51855 1 3 . 1 . 1 3 3 SER HA H 1 4.565 0.008 . 1 . . . . . 3 SER HA . 51855 1 4 . 1 . 1 3 3 SER HB2 H 1 3.538 0.008 . 2 . . . . . 3 SER HB2 . 51855 1 5 . 1 . 1 3 3 SER HB3 H 1 3.493 0.003 . 2 . . . . . 3 SER HB3 . 51855 1 6 . 1 . 1 3 3 SER CA C 13 57.748 0.028 . 1 . . . . . 3 SER CA . 51855 1 7 . 1 . 1 3 3 SER CB C 13 64.797 0.013 . 1 . . . . . 3 SER CB . 51855 1 8 . 1 . 1 3 3 SER N N 15 115.181 0.024 . 1 . . . . . 3 SER N . 51855 1 9 . 1 . 1 4 4 MET H H 1 8.817 0.007 . 1 . . . . . 4 MET H . 51855 1 10 . 1 . 1 4 4 MET HA H 1 4.456 0.003 . 1 . . . . . 4 MET HA . 51855 1 11 . 1 . 1 4 4 MET HB2 H 1 1.810 0.006 . 1 . . . . . 4 MET HB2 . 51855 1 12 . 1 . 1 4 4 MET HB3 H 1 1.810 0.006 . 1 . . . . . 4 MET HB3 . 51855 1 13 . 1 . 1 4 4 MET HG2 H 1 2.270 0.004 . 1 . . . . . 4 MET HG2 . 51855 1 14 . 1 . 1 4 4 MET HG3 H 1 2.271 0.004 . 1 . . . . . 4 MET HG3 . 51855 1 15 . 1 . 1 4 4 MET CA C 13 54.746 0.016 . 1 . . . . . 4 MET CA . 51855 1 16 . 1 . 1 4 4 MET CB C 13 34.971 0.051 . 1 . . . . . 4 MET CB . 51855 1 17 . 1 . 1 4 4 MET CG C 13 31.422 0.000 . 1 . . . . . 4 MET CG . 51855 1 18 . 1 . 1 4 4 MET N N 15 122.521 0.015 . 1 . . . . . 4 MET N . 51855 1 19 . 1 . 1 5 5 LYS H H 1 8.219 0.006 . 1 . . . . . 5 LYS H . 51855 1 20 . 1 . 1 5 5 LYS HA H 1 4.800 0.003 . 1 . . . . . 5 LYS HA . 51855 1 21 . 1 . 1 5 5 LYS HB2 H 1 1.488 0.004 . 1 . . . . . 5 LYS HB2 . 51855 1 22 . 1 . 1 5 5 LYS HB3 H 1 1.488 0.004 . 1 . . . . . 5 LYS HB3 . 51855 1 23 . 1 . 1 5 5 LYS HG2 H 1 1.075 0.004 . 2 . . . . . 5 LYS HG2 . 51855 1 24 . 1 . 1 5 5 LYS HG3 H 1 1.181 0.004 . 2 . . . . . 5 LYS HG3 . 51855 1 25 . 1 . 1 5 5 LYS HD2 H 1 1.406 0.004 . 1 . . . . . 5 LYS HD2 . 51855 1 26 . 1 . 1 5 5 LYS HD3 H 1 1.406 0.004 . 1 . . . . . 5 LYS HD3 . 51855 1 27 . 1 . 1 5 5 LYS HE2 H 1 2.721 0.002 . 1 . . . . . 5 LYS HE2 . 51855 1 28 . 1 . 1 5 5 LYS HE3 H 1 2.721 0.002 . 1 . . . . . 5 LYS HE3 . 51855 1 29 . 1 . 1 5 5 LYS CA C 13 55.026 0.089 . 1 . . . . . 5 LYS CA . 51855 1 30 . 1 . 1 5 5 LYS CB C 13 32.971 0.056 . 1 . . . . . 5 LYS CB . 51855 1 31 . 1 . 1 5 5 LYS CG C 13 24.726 0.000 . 1 . . . . . 5 LYS CG . 51855 1 32 . 1 . 1 5 5 LYS CD C 13 29.109 0.000 . 1 . . . . . 5 LYS CD . 51855 1 33 . 1 . 1 5 5 LYS CE C 13 41.799 0.000 . 1 . . . . . 5 LYS CE . 51855 1 34 . 1 . 1 5 5 LYS N N 15 123.322 0.026 . 1 . . . . . 5 LYS N . 51855 1 35 . 1 . 1 6 6 LEU H H 1 8.790 0.006 . 1 . . . . . 6 LEU H . 51855 1 36 . 1 . 1 6 6 LEU HA H 1 4.501 0.003 . 1 . . . . . 6 LEU HA . 51855 1 37 . 1 . 1 6 6 LEU HB2 H 1 1.323 0.007 . 2 . . . . . 6 LEU HB2 . 51855 1 38 . 1 . 1 6 6 LEU HB3 H 1 1.331 0.006 . 2 . . . . . 6 LEU HB3 . 51855 1 39 . 1 . 1 6 6 LEU HG H 1 1.226 0.005 . 1 . . . . . 6 LEU HG . 51855 1 40 . 1 . 1 6 6 LEU HD11 H 1 0.617 0.005 . 2 . . . . . 6 LEU HD11 . 51855 1 41 . 1 . 1 6 6 LEU HD12 H 1 0.617 0.005 . 2 . . . . . 6 LEU HD12 . 51855 1 42 . 1 . 1 6 6 LEU HD13 H 1 0.617 0.005 . 2 . . . . . 6 LEU HD13 . 51855 1 43 . 1 . 1 6 6 LEU HD21 H 1 0.621 0.009 . 2 . . . . . 6 LEU HD21 . 51855 1 44 . 1 . 1 6 6 LEU HD22 H 1 0.621 0.009 . 2 . . . . . 6 LEU HD22 . 51855 1 45 . 1 . 1 6 6 LEU HD23 H 1 0.621 0.009 . 2 . . . . . 6 LEU HD23 . 51855 1 46 . 1 . 1 6 6 LEU CA C 13 53.753 0.036 . 1 . . . . . 6 LEU CA . 51855 1 47 . 1 . 1 6 6 LEU CB C 13 45.022 0.038 . 1 . . . . . 6 LEU CB . 51855 1 48 . 1 . 1 6 6 LEU CG C 13 27.307 0.000 . 1 . . . . . 6 LEU CG . 51855 1 49 . 1 . 1 6 6 LEU CD1 C 13 25.336 0.000 . 1 . . . . . 6 LEU CD1 . 51855 1 50 . 1 . 1 6 6 LEU CD2 C 13 25.336 0.000 . 1 . . . . . 6 LEU CD2 . 51855 1 51 . 1 . 1 6 6 LEU N N 15 125.464 0.027 . 1 . . . . . 6 LEU N . 51855 1 52 . 1 . 1 7 7 SER H H 1 8.266 0.004 . 1 . . . . . 7 SER H . 51855 1 53 . 1 . 1 7 7 SER HA H 1 5.153 0.003 . 1 . . . . . 7 SER HA . 51855 1 54 . 1 . 1 7 7 SER HB2 H 1 3.507 0.006 . 2 . . . . . 7 SER HB2 . 51855 1 55 . 1 . 1 7 7 SER HB3 H 1 3.530 0.007 . 2 . . . . . 7 SER HB3 . 51855 1 56 . 1 . 1 7 7 SER CA C 13 56.859 0.033 . 1 . . . . . 7 SER CA . 51855 1 57 . 1 . 1 7 7 SER CB C 13 63.776 0.059 . 1 . . . . . 7 SER CB . 51855 1 58 . 1 . 1 7 7 SER N N 15 117.335 0.010 . 1 . . . . . 7 SER N . 51855 1 59 . 1 . 1 8 8 VAL H H 1 8.787 0.008 . 1 . . . . . 8 VAL H . 51855 1 60 . 1 . 1 8 8 VAL HA H 1 4.378 0.004 . 1 . . . . . 8 VAL HA . 51855 1 61 . 1 . 1 8 8 VAL HB H 1 1.825 0.005 . 1 . . . . . 8 VAL HB . 51855 1 62 . 1 . 1 8 8 VAL HG11 H 1 0.600 0.003 . 2 . . . . . 8 VAL HG11 . 51855 1 63 . 1 . 1 8 8 VAL HG12 H 1 0.600 0.003 . 2 . . . . . 8 VAL HG12 . 51855 1 64 . 1 . 1 8 8 VAL HG13 H 1 0.600 0.003 . 2 . . . . . 8 VAL HG13 . 51855 1 65 . 1 . 1 8 8 VAL HG21 H 1 0.599 0.002 . 2 . . . . . 8 VAL HG21 . 51855 1 66 . 1 . 1 8 8 VAL HG22 H 1 0.599 0.002 . 2 . . . . . 8 VAL HG22 . 51855 1 67 . 1 . 1 8 8 VAL HG23 H 1 0.599 0.002 . 2 . . . . . 8 VAL HG23 . 51855 1 68 . 1 . 1 8 8 VAL CA C 13 59.252 0.052 . 1 . . . . . 8 VAL CA . 51855 1 69 . 1 . 1 8 8 VAL CB C 13 35.082 0.034 . 1 . . . . . 8 VAL CB . 51855 1 70 . 1 . 1 8 8 VAL CG1 C 13 20.804 0.000 . 2 . . . . . 8 VAL CG1 . 51855 1 71 . 1 . 1 8 8 VAL CG2 C 13 20.077 0.000 . 2 . . . . . 8 VAL CG2 . 51855 1 72 . 1 . 1 8 8 VAL N N 15 121.840 0.023 . 1 . . . . . 8 VAL N . 51855 1 73 . 1 . 1 9 9 SER H H 1 8.332 0.005 . 1 . . . . . 9 SER H . 51855 1 74 . 1 . 1 9 9 SER HA H 1 5.043 0.002 . 1 . . . . . 9 SER HA . 51855 1 75 . 1 . 1 9 9 SER HB2 H 1 3.498 0.003 . 2 . . . . . 9 SER HB2 . 51855 1 76 . 1 . 1 9 9 SER HB3 H 1 3.439 0.003 . 2 . . . . . 9 SER HB3 . 51855 1 77 . 1 . 1 9 9 SER CA C 13 56.984 0.034 . 1 . . . . . 9 SER CA . 51855 1 78 . 1 . 1 9 9 SER CB C 13 63.749 0.030 . 1 . . . . . 9 SER CB . 51855 1 79 . 1 . 1 9 9 SER N N 15 119.911 0.059 . 1 . . . . . 9 SER N . 51855 1 80 . 1 . 1 10 10 LEU H H 1 8.412 0.008 . 1 . . . . . 10 LEU H . 51855 1 81 . 1 . 1 10 10 LEU HA H 1 4.736 0.003 . 1 . . . . . 10 LEU HA . 51855 1 82 . 1 . 1 10 10 LEU HB2 H 1 1.359 0.009 . 2 . . . . . 10 LEU HB2 . 51855 1 83 . 1 . 1 10 10 LEU HB3 H 1 1.352 0.009 . 2 . . . . . 10 LEU HB3 . 51855 1 84 . 1 . 1 10 10 LEU HG H 1 1.475 0.005 . 1 . . . . . 10 LEU HG . 51855 1 85 . 1 . 1 10 10 LEU HD11 H 1 0.534 0.004 . 2 . . . . . 10 LEU HD11 . 51855 1 86 . 1 . 1 10 10 LEU HD12 H 1 0.534 0.004 . 2 . . . . . 10 LEU HD12 . 51855 1 87 . 1 . 1 10 10 LEU HD13 H 1 0.534 0.004 . 2 . . . . . 10 LEU HD13 . 51855 1 88 . 1 . 1 10 10 LEU HD21 H 1 0.715 0.006 . 2 . . . . . 10 LEU HD21 . 51855 1 89 . 1 . 1 10 10 LEU HD22 H 1 0.715 0.006 . 2 . . . . . 10 LEU HD22 . 51855 1 90 . 1 . 1 10 10 LEU HD23 H 1 0.715 0.006 . 2 . . . . . 10 LEU HD23 . 51855 1 91 . 1 . 1 10 10 LEU CA C 13 52.527 0.029 . 1 . . . . . 10 LEU CA . 51855 1 92 . 1 . 1 10 10 LEU CB C 13 46.607 0.017 . 1 . . . . . 10 LEU CB . 51855 1 93 . 1 . 1 10 10 LEU CG C 13 26.550 0.000 . 1 . . . . . 10 LEU CG . 51855 1 94 . 1 . 1 10 10 LEU CD1 C 13 23.573 0.000 . 1 . . . . . 10 LEU CD1 . 51855 1 95 . 1 . 1 10 10 LEU CD2 C 13 23.573 0.000 . 1 . . . . . 10 LEU CD2 . 51855 1 96 . 1 . 1 10 10 LEU N N 15 124.741 0.018 . 1 . . . . . 10 LEU N . 51855 1 97 . 1 . 1 11 11 SER H H 1 9.359 0.005 . 1 . . . . . 11 SER H . 51855 1 98 . 1 . 1 11 11 SER HA H 1 4.583 0.018 . 1 . . . . . 11 SER HA . 51855 1 99 . 1 . 1 11 11 SER HB2 H 1 3.862 0.004 . 2 . . . . . 11 SER HB2 . 51855 1 100 . 1 . 1 11 11 SER HB3 H 1 4.163 0.004 . 2 . . . . . 11 SER HB3 . 51855 1 101 . 1 . 1 11 11 SER CA C 13 57.306 0.029 . 1 . . . . . 11 SER CA . 51855 1 102 . 1 . 1 11 11 SER CB C 13 65.152 0.027 . 1 . . . . . 11 SER CB . 51855 1 103 . 1 . 1 11 11 SER N N 15 118.203 0.009 . 1 . . . . . 11 SER N . 51855 1 104 . 1 . 1 12 12 ASP H H 1 8.477 0.007 . 1 . . . . . 12 ASP H . 51855 1 105 . 1 . 1 12 12 ASP HA H 1 4.078 0.004 . 1 . . . . . 12 ASP HA . 51855 1 106 . 1 . 1 12 12 ASP HB2 H 1 2.466 0.009 . 2 . . . . . 12 ASP HB2 . 51855 1 107 . 1 . 1 12 12 ASP HB3 H 1 2.463 0.009 . 2 . . . . . 12 ASP HB3 . 51855 1 108 . 1 . 1 12 12 ASP CA C 13 57.540 0.082 . 1 . . . . . 12 ASP CA . 51855 1 109 . 1 . 1 12 12 ASP CB C 13 39.791 0.073 . 1 . . . . . 12 ASP CB . 51855 1 110 . 1 . 1 12 12 ASP N N 15 121.331 0.011 . 1 . . . . . 12 ASP N . 51855 1 111 . 1 . 1 13 13 ASP H H 1 8.116 0.009 . 1 . . . . . 13 ASP H . 51855 1 112 . 1 . 1 13 13 ASP HA H 1 4.232 0.002 . 1 . . . . . 13 ASP HA . 51855 1 113 . 1 . 1 13 13 ASP HB2 H 1 2.368 0.006 . 2 . . . . . 13 ASP HB2 . 51855 1 114 . 1 . 1 13 13 ASP HB3 H 1 2.446 0.016 . 2 . . . . . 13 ASP HB3 . 51855 1 115 . 1 . 1 13 13 ASP CA C 13 57.147 0.147 . 1 . . . . . 13 ASP CA . 51855 1 116 . 1 . 1 13 13 ASP CB C 13 40.625 0.047 . 1 . . . . . 13 ASP CB . 51855 1 117 . 1 . 1 13 13 ASP N N 15 119.378 0.016 . 1 . . . . . 13 ASP N . 51855 1 118 . 1 . 1 14 14 ASP H H 1 7.623 0.004 . 1 . . . . . 14 ASP H . 51855 1 119 . 1 . 1 14 14 ASP HA H 1 4.251 0.005 . 1 . . . . . 14 ASP HA . 51855 1 120 . 1 . 1 14 14 ASP HB2 H 1 2.874 0.004 . 2 . . . . . 14 ASP HB2 . 51855 1 121 . 1 . 1 14 14 ASP HB3 H 1 2.323 0.008 . 2 . . . . . 14 ASP HB3 . 51855 1 122 . 1 . 1 14 14 ASP CA C 13 57.454 0.004 . 1 . . . . . 14 ASP CA . 51855 1 123 . 1 . 1 14 14 ASP CB C 13 41.344 0.087 . 1 . . . . . 14 ASP CB . 51855 1 124 . 1 . 1 14 14 ASP N N 15 120.796 0.027 . 1 . . . . . 14 ASP N . 51855 1 125 . 1 . 1 15 15 VAL H H 1 8.078 0.005 . 1 . . . . . 15 VAL H . 51855 1 126 . 1 . 1 15 15 VAL HA H 1 3.251 0.005 . 1 . . . . . 15 VAL HA . 51855 1 127 . 1 . 1 15 15 VAL HB H 1 1.909 0.005 . 1 . . . . . 15 VAL HB . 51855 1 128 . 1 . 1 15 15 VAL HG11 H 1 0.751 0.003 . 2 . . . . . 15 VAL HG11 . 51855 1 129 . 1 . 1 15 15 VAL HG12 H 1 0.751 0.003 . 2 . . . . . 15 VAL HG12 . 51855 1 130 . 1 . 1 15 15 VAL HG13 H 1 0.751 0.003 . 2 . . . . . 15 VAL HG13 . 51855 1 131 . 1 . 1 15 15 VAL HG21 H 1 0.825 0.003 . 2 . . . . . 15 VAL HG21 . 51855 1 132 . 1 . 1 15 15 VAL HG22 H 1 0.825 0.003 . 2 . . . . . 15 VAL HG22 . 51855 1 133 . 1 . 1 15 15 VAL HG23 H 1 0.825 0.003 . 2 . . . . . 15 VAL HG23 . 51855 1 134 . 1 . 1 15 15 VAL CA C 13 66.735 0.020 . 1 . . . . . 15 VAL CA . 51855 1 135 . 1 . 1 15 15 VAL CB C 13 31.394 0.009 . 1 . . . . . 15 VAL CB . 51855 1 136 . 1 . 1 15 15 VAL N N 15 119.460 0.021 . 1 . . . . . 15 VAL N . 51855 1 137 . 1 . 1 16 16 ALA H H 1 7.701 0.005 . 1 . . . . . 16 ALA H . 51855 1 138 . 1 . 1 16 16 ALA HA H 1 4.073 0.004 . 1 . . . . . 16 ALA HA . 51855 1 139 . 1 . 1 16 16 ALA HB1 H 1 1.388 0.003 . 1 . . . . . 16 ALA HB1 . 51855 1 140 . 1 . 1 16 16 ALA HB2 H 1 1.388 0.003 . 1 . . . . . 16 ALA HB2 . 51855 1 141 . 1 . 1 16 16 ALA HB3 H 1 1.388 0.003 . 1 . . . . . 16 ALA HB3 . 51855 1 142 . 1 . 1 16 16 ALA CA C 13 55.329 0.014 . 1 . . . . . 16 ALA CA . 51855 1 143 . 1 . 1 16 16 ALA CB C 13 17.576 0.058 . 1 . . . . . 16 ALA CB . 51855 1 144 . 1 . 1 16 16 ALA N N 15 121.475 0.003 . 1 . . . . . 16 ALA N . 51855 1 145 . 1 . 1 17 17 ILE H H 1 7.496 0.005 . 1 . . . . . 17 ILE H . 51855 1 146 . 1 . 1 17 17 ILE HA H 1 3.540 0.004 . 1 . . . . . 17 ILE HA . 51855 1 147 . 1 . 1 17 17 ILE HB H 1 1.784 0.004 . 1 . . . . . 17 ILE HB . 51855 1 148 . 1 . 1 17 17 ILE HG12 H 1 0.885 0.010 . 2 . . . . . 17 ILE HG12 . 51855 1 149 . 1 . 1 17 17 ILE HG13 H 1 0.887 0.009 . 2 . . . . . 17 ILE HG13 . 51855 1 150 . 1 . 1 17 17 ILE HG21 H 1 0.710 0.006 . 1 . . . . . 17 ILE HG21 . 51855 1 151 . 1 . 1 17 17 ILE HG22 H 1 0.710 0.006 . 1 . . . . . 17 ILE HG22 . 51855 1 152 . 1 . 1 17 17 ILE HG23 H 1 0.710 0.006 . 1 . . . . . 17 ILE HG23 . 51855 1 153 . 1 . 1 17 17 ILE CA C 13 64.915 0.022 . 1 . . . . . 17 ILE CA . 51855 1 154 . 1 . 1 17 17 ILE CB C 13 37.936 0.051 . 1 . . . . . 17 ILE CB . 51855 1 155 . 1 . 1 17 17 ILE CG1 C 13 28.553 0.000 . 1 . . . . . 17 ILE CG1 . 51855 1 156 . 1 . 1 17 17 ILE CG2 C 13 18.396 0.000 . 1 . . . . . 17 ILE CG2 . 51855 1 157 . 1 . 1 17 17 ILE CD1 C 13 13.536 0.000 . 1 . . . . . 17 ILE CD1 . 51855 1 158 . 1 . 1 17 17 ILE N N 15 120.448 0.031 . 1 . . . . . 17 ILE N . 51855 1 159 . 1 . 1 18 18 LEU H H 1 7.902 0.012 . 1 . . . . . 18 LEU H . 51855 1 160 . 1 . 1 18 18 LEU HA H 1 3.845 0.006 . 1 . . . . . 18 LEU HA . 51855 1 161 . 1 . 1 18 18 LEU HB2 H 1 2.097 0.006 . 2 . . . . . 18 LEU HB2 . 51855 1 162 . 1 . 1 18 18 LEU HB3 H 1 1.501 0.006 . 2 . . . . . 18 LEU HB3 . 51855 1 163 . 1 . 1 18 18 LEU HG H 1 1.215 0.006 . 1 . . . . . 18 LEU HG . 51855 1 164 . 1 . 1 18 18 LEU HD11 H 1 0.773 0.009 . 2 . . . . . 18 LEU HD11 . 51855 1 165 . 1 . 1 18 18 LEU HD12 H 1 0.773 0.009 . 2 . . . . . 18 LEU HD12 . 51855 1 166 . 1 . 1 18 18 LEU HD13 H 1 0.773 0.009 . 2 . . . . . 18 LEU HD13 . 51855 1 167 . 1 . 1 18 18 LEU HD21 H 1 0.651 0.004 . 2 . . . . . 18 LEU HD21 . 51855 1 168 . 1 . 1 18 18 LEU HD22 H 1 0.651 0.004 . 2 . . . . . 18 LEU HD22 . 51855 1 169 . 1 . 1 18 18 LEU HD23 H 1 0.651 0.004 . 2 . . . . . 18 LEU HD23 . 51855 1 170 . 1 . 1 18 18 LEU CA C 13 58.040 0.017 . 1 . . . . . 18 LEU CA . 51855 1 171 . 1 . 1 18 18 LEU CB C 13 42.198 0.032 . 1 . . . . . 18 LEU CB . 51855 1 172 . 1 . 1 18 18 LEU CG C 13 27.093 0.000 . 1 . . . . . 18 LEU CG . 51855 1 173 . 1 . 1 18 18 LEU CD1 C 13 25.663 0.000 . 2 . . . . . 18 LEU CD1 . 51855 1 174 . 1 . 1 18 18 LEU CD2 C 13 22.162 0.000 . 2 . . . . . 18 LEU CD2 . 51855 1 175 . 1 . 1 18 18 LEU N N 15 122.321 0.020 . 1 . . . . . 18 LEU N . 51855 1 176 . 1 . 1 19 19 ASP H H 1 9.197 0.006 . 1 . . . . . 19 ASP H . 51855 1 177 . 1 . 1 19 19 ASP HA H 1 4.197 0.005 . 1 . . . . . 19 ASP HA . 51855 1 178 . 1 . 1 19 19 ASP HB2 H 1 2.539 0.006 . 2 . . . . . 19 ASP HB2 . 51855 1 179 . 1 . 1 19 19 ASP HB3 H 1 2.372 0.007 . 2 . . . . . 19 ASP HB3 . 51855 1 180 . 1 . 1 19 19 ASP CA C 13 57.143 0.040 . 1 . . . . . 19 ASP CA . 51855 1 181 . 1 . 1 19 19 ASP CB C 13 39.372 0.047 . 1 . . . . . 19 ASP CB . 51855 1 182 . 1 . 1 19 19 ASP N N 15 119.096 0.025 . 1 . . . . . 19 ASP N . 51855 1 183 . 1 . 1 20 20 ALA H H 1 7.839 0.004 . 1 . . . . . 20 ALA H . 51855 1 184 . 1 . 1 20 20 ALA HA H 1 4.030 0.003 . 1 . . . . . 20 ALA HA . 51855 1 185 . 1 . 1 20 20 ALA HB1 H 1 1.384 0.005 . 1 . . . . . 20 ALA HB1 . 51855 1 186 . 1 . 1 20 20 ALA HB2 H 1 1.384 0.005 . 1 . . . . . 20 ALA HB2 . 51855 1 187 . 1 . 1 20 20 ALA HB3 H 1 1.384 0.005 . 1 . . . . . 20 ALA HB3 . 51855 1 188 . 1 . 1 20 20 ALA CA C 13 54.925 0.032 . 1 . . . . . 20 ALA CA . 51855 1 189 . 1 . 1 20 20 ALA CB C 13 17.631 0.060 . 1 . . . . . 20 ALA CB . 51855 1 190 . 1 . 1 20 20 ALA N N 15 123.531 0.019 . 1 . . . . . 20 ALA N . 51855 1 191 . 1 . 1 21 21 TYR H H 1 8.016 0.011 . 1 . . . . . 21 TYR H . 51855 1 192 . 1 . 1 21 21 TYR HA H 1 3.889 0.007 . 1 . . . . . 21 TYR HA . 51855 1 193 . 1 . 1 21 21 TYR HB2 H 1 3.006 0.009 . 2 . . . . . 21 TYR HB2 . 51855 1 194 . 1 . 1 21 21 TYR HB3 H 1 3.011 0.010 . 2 . . . . . 21 TYR HB3 . 51855 1 195 . 1 . 1 21 21 TYR HD1 H 1 6.712 0.003 . 1 . . . . . 21 TYR HD1 . 51855 1 196 . 1 . 1 21 21 TYR HD2 H 1 6.712 0.003 . 1 . . . . . 21 TYR HD2 . 51855 1 197 . 1 . 1 21 21 TYR HE1 H 1 6.533 0.003 . 1 . . . . . 21 TYR HE1 . 51855 1 198 . 1 . 1 21 21 TYR HE2 H 1 6.533 0.003 . 1 . . . . . 21 TYR HE2 . 51855 1 199 . 1 . 1 21 21 TYR CA C 13 61.933 0.006 . 1 . . . . . 21 TYR CA . 51855 1 200 . 1 . 1 21 21 TYR CB C 13 38.479 0.033 . 1 . . . . . 21 TYR CB . 51855 1 201 . 1 . 1 21 21 TYR N N 15 121.509 0.017 . 1 . . . . . 21 TYR N . 51855 1 202 . 1 . 1 22 22 VAL H H 1 8.661 0.006 . 1 . . . . . 22 VAL H . 51855 1 203 . 1 . 1 22 22 VAL HA H 1 3.008 0.004 . 1 . . . . . 22 VAL HA . 51855 1 204 . 1 . 1 22 22 VAL HB H 1 2.054 0.007 . 1 . . . . . 22 VAL HB . 51855 1 205 . 1 . 1 22 22 VAL HG11 H 1 0.927 0.003 . 2 . . . . . 22 VAL HG11 . 51855 1 206 . 1 . 1 22 22 VAL HG12 H 1 0.927 0.003 . 2 . . . . . 22 VAL HG12 . 51855 1 207 . 1 . 1 22 22 VAL HG13 H 1 0.927 0.003 . 2 . . . . . 22 VAL HG13 . 51855 1 208 . 1 . 1 22 22 VAL HG21 H 1 0.565 0.002 . 2 . . . . . 22 VAL HG21 . 51855 1 209 . 1 . 1 22 22 VAL HG22 H 1 0.565 0.002 . 2 . . . . . 22 VAL HG22 . 51855 1 210 . 1 . 1 22 22 VAL HG23 H 1 0.565 0.002 . 2 . . . . . 22 VAL HG23 . 51855 1 211 . 1 . 1 22 22 VAL CA C 13 66.937 0.025 . 1 . . . . . 22 VAL CA . 51855 1 212 . 1 . 1 22 22 VAL CB C 13 31.984 0.013 . 1 . . . . . 22 VAL CB . 51855 1 213 . 1 . 1 22 22 VAL CG1 C 13 24.445 0.000 . 2 . . . . . 22 VAL CG1 . 51855 1 214 . 1 . 1 22 22 VAL CG2 C 13 21.071 0.000 . 2 . . . . . 22 VAL CG2 . 51855 1 215 . 1 . 1 22 22 VAL N N 15 119.042 0.016 . 1 . . . . . 22 VAL N . 51855 1 216 . 1 . 1 23 23 LYS H H 1 7.491 0.009 . 1 . . . . . 23 LYS H . 51855 1 217 . 1 . 1 23 23 LYS HA H 1 3.940 0.005 . 1 . . . . . 23 LYS HA . 51855 1 218 . 1 . 1 23 23 LYS HB2 H 1 1.703 0.005 . 1 . . . . . 23 LYS HB2 . 51855 1 219 . 1 . 1 23 23 LYS HB3 H 1 1.703 0.005 . 1 . . . . . 23 LYS HB3 . 51855 1 220 . 1 . 1 23 23 LYS HG2 H 1 1.287 0.013 . 2 . . . . . 23 LYS HG2 . 51855 1 221 . 1 . 1 23 23 LYS HG3 H 1 1.220 0.014 . 2 . . . . . 23 LYS HG3 . 51855 1 222 . 1 . 1 23 23 LYS HD2 H 1 1.508 0.003 . 1 . . . . . 23 LYS HD2 . 51855 1 223 . 1 . 1 23 23 LYS HD3 H 1 1.509 0.004 . 1 . . . . . 23 LYS HD3 . 51855 1 224 . 1 . 1 23 23 LYS HE2 H 1 2.797 0.002 . 1 . . . . . 23 LYS HE2 . 51855 1 225 . 1 . 1 23 23 LYS HE3 H 1 2.797 0.002 . 1 . . . . . 23 LYS HE3 . 51855 1 226 . 1 . 1 23 23 LYS CA C 13 58.795 0.007 . 1 . . . . . 23 LYS CA . 51855 1 227 . 1 . 1 23 23 LYS CB C 13 32.470 0.069 . 1 . . . . . 23 LYS CB . 51855 1 228 . 1 . 1 23 23 LYS CG C 13 24.682 0.000 . 1 . . . . . 23 LYS CG . 51855 1 229 . 1 . 1 23 23 LYS CD C 13 29.177 0.000 . 1 . . . . . 23 LYS CD . 51855 1 230 . 1 . 1 23 23 LYS CE C 13 41.969 0.000 . 1 . . . . . 23 LYS CE . 51855 1 231 . 1 . 1 23 23 LYS N N 15 116.969 0.045 . 1 . . . . . 23 LYS N . 51855 1 232 . 1 . 1 24 24 ARG H H 1 7.827 0.009 . 1 . . . . . 24 ARG H . 51855 1 233 . 1 . 1 24 24 ARG HA H 1 3.821 0.003 . 1 . . . . . 24 ARG HA . 51855 1 234 . 1 . 1 24 24 ARG HB2 H 1 1.690 0.006 . 2 . . . . . 24 ARG HB2 . 51855 1 235 . 1 . 1 24 24 ARG HB3 H 1 1.581 0.006 . 2 . . . . . 24 ARG HB3 . 51855 1 236 . 1 . 1 24 24 ARG HG2 H 1 1.448 0.004 . 1 . . . . . 24 ARG HG2 . 51855 1 237 . 1 . 1 24 24 ARG HG3 H 1 1.447 0.004 . 1 . . . . . 24 ARG HG3 . 51855 1 238 . 1 . 1 24 24 ARG HD2 H 1 2.951 0.005 . 2 . . . . . 24 ARG HD2 . 51855 1 239 . 1 . 1 24 24 ARG HD3 H 1 3.141 0.002 . 2 . . . . . 24 ARG HD3 . 51855 1 240 . 1 . 1 24 24 ARG HH11 H 1 6.913 0.004 . 1 . . . . . 24 ARG HH11 . 51855 1 241 . 1 . 1 24 24 ARG HH12 H 1 6.911 0.002 . 1 . . . . . 24 ARG HH12 . 51855 1 242 . 1 . 1 24 24 ARG HH21 H 1 6.631 0.003 . 1 . . . . . 24 ARG HH21 . 51855 1 243 . 1 . 1 24 24 ARG HH22 H 1 6.631 0.003 . 1 . . . . . 24 ARG HH22 . 51855 1 244 . 1 . 1 24 24 ARG CA C 13 58.840 0.034 . 1 . . . . . 24 ARG CA . 51855 1 245 . 1 . 1 24 24 ARG CB C 13 29.860 0.048 . 1 . . . . . 24 ARG CB . 51855 1 246 . 1 . 1 24 24 ARG CG C 13 26.939 0.000 . 1 . . . . . 24 ARG CG . 51855 1 247 . 1 . 1 24 24 ARG CD C 13 43.275 0.000 . 1 . . . . . 24 ARG CD . 51855 1 248 . 1 . 1 24 24 ARG N N 15 120.659 0.009 . 1 . . . . . 24 ARG N . 51855 1 249 . 1 . 1 25 25 ALA H H 1 8.325 0.007 . 1 . . . . . 25 ALA H . 51855 1 250 . 1 . 1 25 25 ALA HA H 1 3.969 0.005 . 1 . . . . . 25 ALA HA . 51855 1 251 . 1 . 1 25 25 ALA HB1 H 1 0.676 0.004 . 1 . . . . . 25 ALA HB1 . 51855 1 252 . 1 . 1 25 25 ALA HB2 H 1 0.676 0.004 . 1 . . . . . 25 ALA HB2 . 51855 1 253 . 1 . 1 25 25 ALA HB3 H 1 0.676 0.004 . 1 . . . . . 25 ALA HB3 . 51855 1 254 . 1 . 1 25 25 ALA CA C 13 51.770 0.024 . 1 . . . . . 25 ALA CA . 51855 1 255 . 1 . 1 25 25 ALA CB C 13 18.336 0.046 . 1 . . . . . 25 ALA CB . 51855 1 256 . 1 . 1 25 25 ALA N N 15 118.675 0.029 . 1 . . . . . 25 ALA N . 51855 1 257 . 1 . 1 26 26 GLY H H 1 7.347 0.010 . 1 . . . . . 26 GLY H . 51855 1 258 . 1 . 1 26 26 GLY HA2 H 1 3.682 0.007 . 2 . . . . . 26 GLY HA2 . 51855 1 259 . 1 . 1 26 26 GLY HA3 H 1 3.703 0.005 . 2 . . . . . 26 GLY HA3 . 51855 1 260 . 1 . 1 26 26 GLY CA C 13 46.501 0.032 . 1 . . . . . 26 GLY CA . 51855 1 261 . 1 . 1 26 26 GLY N N 15 108.136 0.015 . 1 . . . . . 26 GLY N . 51855 1 262 . 1 . 1 27 27 LEU H H 1 7.844 0.005 . 1 . . . . . 27 LEU H . 51855 1 263 . 1 . 1 27 27 LEU HA H 1 4.421 0.004 . 1 . . . . . 27 LEU HA . 51855 1 264 . 1 . 1 27 27 LEU HB2 H 1 1.273 0.005 . 2 . . . . . 27 LEU HB2 . 51855 1 265 . 1 . 1 27 27 LEU HB3 H 1 1.185 0.006 . 2 . . . . . 27 LEU HB3 . 51855 1 266 . 1 . 1 27 27 LEU HG H 1 1.558 0.005 . 1 . . . . . 27 LEU HG . 51855 1 267 . 1 . 1 27 27 LEU HD11 H 1 0.372 0.003 . 2 . . . . . 27 LEU HD11 . 51855 1 268 . 1 . 1 27 27 LEU HD12 H 1 0.372 0.003 . 2 . . . . . 27 LEU HD12 . 51855 1 269 . 1 . 1 27 27 LEU HD13 H 1 0.372 0.003 . 2 . . . . . 27 LEU HD13 . 51855 1 270 . 1 . 1 27 27 LEU HD21 H 1 0.575 0.005 . 2 . . . . . 27 LEU HD21 . 51855 1 271 . 1 . 1 27 27 LEU HD22 H 1 0.575 0.005 . 2 . . . . . 27 LEU HD22 . 51855 1 272 . 1 . 1 27 27 LEU HD23 H 1 0.575 0.005 . 2 . . . . . 27 LEU HD23 . 51855 1 273 . 1 . 1 27 27 LEU CA C 13 52.263 0.000 . 1 . . . . . 27 LEU CA . 51855 1 274 . 1 . 1 27 27 LEU CB C 13 42.236 0.000 . 1 . . . . . 27 LEU CB . 51855 1 275 . 1 . 1 27 27 LEU N N 15 118.613 0.031 . 1 . . . . . 27 LEU N . 51855 1 276 . 1 . 1 28 28 PRO HA H 1 4.320 0.004 . 1 . . . . . 28 PRO HA . 51855 1 277 . 1 . 1 28 28 PRO HB2 H 1 2.133 0.003 . 2 . . . . . 28 PRO HB2 . 51855 1 278 . 1 . 1 28 28 PRO HB3 H 1 1.999 0.005 . 2 . . . . . 28 PRO HB3 . 51855 1 279 . 1 . 1 28 28 PRO HG2 H 1 1.883 0.004 . 2 . . . . . 28 PRO HG2 . 51855 1 280 . 1 . 1 28 28 PRO HG3 H 1 1.781 0.003 . 2 . . . . . 28 PRO HG3 . 51855 1 281 . 1 . 1 28 28 PRO HD2 H 1 3.335 0.004 . 2 . . . . . 28 PRO HD2 . 51855 1 282 . 1 . 1 28 28 PRO HD3 H 1 3.636 0.004 . 2 . . . . . 28 PRO HD3 . 51855 1 283 . 1 . 1 28 28 PRO CA C 13 64.150 0.037 . 1 . . . . . 28 PRO CA . 51855 1 284 . 1 . 1 28 28 PRO CB C 13 32.367 0.060 . 1 . . . . . 28 PRO CB . 51855 1 285 . 1 . 1 28 28 PRO CG C 13 26.960 0.000 . 1 . . . . . 28 PRO CG . 51855 1 286 . 1 . 1 28 28 PRO CD C 13 50.571 0.000 . 1 . . . . . 28 PRO CD . 51855 1 287 . 1 . 1 29 29 SER H H 1 6.714 0.011 . 1 . . . . . 29 SER H . 51855 1 288 . 1 . 1 29 29 SER HA H 1 4.649 0.018 . 1 . . . . . 29 SER HA . 51855 1 289 . 1 . 1 29 29 SER CA C 13 56.462 0.104 . 1 . . . . . 29 SER CA . 51855 1 290 . 1 . 1 29 29 SER CB C 13 66.107 0.065 . 1 . . . . . 29 SER CB . 51855 1 291 . 1 . 1 29 29 SER N N 15 108.545 0.024 . 1 . . . . . 29 SER N . 51855 1 292 . 1 . 1 30 30 ARG H H 1 9.021 0.023 . 1 . . . . . 30 ARG H . 51855 1 293 . 1 . 1 30 30 ARG HA H 1 3.771 0.006 . 1 . . . . . 30 ARG HA . 51855 1 294 . 1 . 1 30 30 ARG HB2 H 1 1.780 0.016 . 2 . . . . . 30 ARG HB2 . 51855 1 295 . 1 . 1 30 30 ARG HB3 H 1 1.797 0.005 . 2 . . . . . 30 ARG HB3 . 51855 1 296 . 1 . 1 30 30 ARG HG2 H 1 1.472 0.007 . 1 . . . . . 30 ARG HG2 . 51855 1 297 . 1 . 1 30 30 ARG HG3 H 1 1.472 0.007 . 1 . . . . . 30 ARG HG3 . 51855 1 298 . 1 . 1 30 30 ARG HD2 H 1 3.186 0.003 . 2 . . . . . 30 ARG HD2 . 51855 1 299 . 1 . 1 30 30 ARG HD3 H 1 2.590 0.003 . 2 . . . . . 30 ARG HD3 . 51855 1 300 . 1 . 1 30 30 ARG HE H 1 9.732 0.006 . 1 . . . . . 30 ARG HE . 51855 1 301 . 1 . 1 30 30 ARG CA C 13 60.553 0.056 . 1 . . . . . 30 ARG CA . 51855 1 302 . 1 . 1 30 30 ARG CB C 13 30.963 0.048 . 1 . . . . . 30 ARG CB . 51855 1 303 . 1 . 1 30 30 ARG CG C 13 28.754 0.065 . 1 . . . . . 30 ARG CG . 51855 1 304 . 1 . 1 30 30 ARG CD C 13 43.704 0.012 . 1 . . . . . 30 ARG CD . 51855 1 305 . 1 . 1 30 30 ARG N N 15 119.741 0.044 . 1 . . . . . 30 ARG N . 51855 1 306 . 1 . 1 30 30 ARG NE N 15 84.715 0.003 . 1 . . . . . 30 ARG NE . 51855 1 307 . 1 . 1 31 31 SER H H 1 8.360 0.009 . 1 . . . . . 31 SER H . 51855 1 308 . 1 . 1 31 31 SER HA H 1 4.613 0.008 . 1 . . . . . 31 SER HA . 51855 1 309 . 1 . 1 31 31 SER HB2 H 1 4.510 0.000 . 1 . . . . . 31 SER HB2 . 51855 1 310 . 1 . 1 31 31 SER HB3 H 1 4.510 0.000 . 1 . . . . . 31 SER HB3 . 51855 1 311 . 1 . 1 31 31 SER CA C 13 63.521 0.064 . 1 . . . . . 31 SER CA . 51855 1 312 . 1 . 1 31 31 SER CB C 13 62.416 0.079 . 1 . . . . . 31 SER CB . 51855 1 313 . 1 . 1 31 31 SER N N 15 115.236 0.067 . 1 . . . . . 31 SER N . 51855 1 314 . 1 . 1 32 32 ALA H H 1 7.944 0.007 . 1 . . . . . 32 ALA H . 51855 1 315 . 1 . 1 32 32 ALA HA H 1 4.176 0.003 . 1 . . . . . 32 ALA HA . 51855 1 316 . 1 . 1 32 32 ALA HB1 H 1 1.421 0.003 . 1 . . . . . 32 ALA HB1 . 51855 1 317 . 1 . 1 32 32 ALA HB2 H 1 1.421 0.003 . 1 . . . . . 32 ALA HB2 . 51855 1 318 . 1 . 1 32 32 ALA HB3 H 1 1.421 0.003 . 1 . . . . . 32 ALA HB3 . 51855 1 319 . 1 . 1 32 32 ALA CA C 13 54.602 0.029 . 1 . . . . . 32 ALA CA . 51855 1 320 . 1 . 1 32 32 ALA CB C 13 18.569 0.030 . 1 . . . . . 32 ALA CB . 51855 1 321 . 1 . 1 32 32 ALA N N 15 123.761 0.010 . 1 . . . . . 32 ALA N . 51855 1 322 . 1 . 1 33 33 GLY H H 1 7.661 0.008 . 1 . . . . . 33 GLY H . 51855 1 323 . 1 . 1 33 33 GLY HA2 H 1 3.599 0.008 . 2 . . . . . 33 GLY HA2 . 51855 1 324 . 1 . 1 33 33 GLY HA3 H 1 3.397 0.006 . 2 . . . . . 33 GLY HA3 . 51855 1 325 . 1 . 1 33 33 GLY CA C 13 47.500 0.010 . 1 . . . . . 33 GLY CA . 51855 1 326 . 1 . 1 33 33 GLY N N 15 104.489 0.018 . 1 . . . . . 33 GLY N . 51855 1 327 . 1 . 1 34 34 LEU H H 1 8.030 0.005 . 1 . . . . . 34 LEU H . 51855 1 328 . 1 . 1 34 34 LEU HA H 1 3.838 0.006 . 1 . . . . . 34 LEU HA . 51855 1 329 . 1 . 1 34 34 LEU HB2 H 1 1.857 0.005 . 1 . . . . . 34 LEU HB2 . 51855 1 330 . 1 . 1 34 34 LEU HB3 H 1 1.857 0.005 . 1 . . . . . 34 LEU HB3 . 51855 1 331 . 1 . 1 34 34 LEU HG H 1 1.169 0.010 . 1 . . . . . 34 LEU HG . 51855 1 332 . 1 . 1 34 34 LEU HD11 H 1 0.772 0.003 . 2 . . . . . 34 LEU HD11 . 51855 1 333 . 1 . 1 34 34 LEU HD12 H 1 0.772 0.003 . 2 . . . . . 34 LEU HD12 . 51855 1 334 . 1 . 1 34 34 LEU HD13 H 1 0.772 0.003 . 2 . . . . . 34 LEU HD13 . 51855 1 335 . 1 . 1 34 34 LEU HD21 H 1 0.652 0.004 . 2 . . . . . 34 LEU HD21 . 51855 1 336 . 1 . 1 34 34 LEU HD22 H 1 0.652 0.004 . 2 . . . . . 34 LEU HD22 . 51855 1 337 . 1 . 1 34 34 LEU HD23 H 1 0.652 0.004 . 2 . . . . . 34 LEU HD23 . 51855 1 338 . 1 . 1 34 34 LEU CA C 13 57.390 0.017 . 1 . . . . . 34 LEU CA . 51855 1 339 . 1 . 1 34 34 LEU CB C 13 41.507 0.076 . 1 . . . . . 34 LEU CB . 51855 1 340 . 1 . 1 34 34 LEU CG C 13 26.197 0.000 . 1 . . . . . 34 LEU CG . 51855 1 341 . 1 . 1 34 34 LEU CD1 C 13 24.179 0.000 . 1 . . . . . 34 LEU CD1 . 51855 1 342 . 1 . 1 34 34 LEU CD2 C 13 24.179 0.000 . 1 . . . . . 34 LEU CD2 . 51855 1 343 . 1 . 1 34 34 LEU N N 15 121.496 0.007 . 1 . . . . . 34 LEU N . 51855 1 344 . 1 . 1 35 35 GLN H H 1 8.023 0.006 . 1 . . . . . 35 GLN H . 51855 1 345 . 1 . 1 35 35 GLN HA H 1 3.577 0.005 . 1 . . . . . 35 GLN HA . 51855 1 346 . 1 . 1 35 35 GLN HB2 H 1 2.126 0.007 . 2 . . . . . 35 GLN HB2 . 51855 1 347 . 1 . 1 35 35 GLN HB3 H 1 2.045 0.004 . 2 . . . . . 35 GLN HB3 . 51855 1 348 . 1 . 1 35 35 GLN HG2 H 1 2.462 0.008 . 2 . . . . . 35 GLN HG2 . 51855 1 349 . 1 . 1 35 35 GLN HG3 H 1 2.221 0.005 . 2 . . . . . 35 GLN HG3 . 51855 1 350 . 1 . 1 35 35 GLN HE21 H 1 6.649 0.005 . 1 . . . . . 35 GLN HE21 . 51855 1 351 . 1 . 1 35 35 GLN HE22 H 1 7.907 0.004 . 1 . . . . . 35 GLN HE22 . 51855 1 352 . 1 . 1 35 35 GLN CA C 13 59.896 0.036 . 1 . . . . . 35 GLN CA . 51855 1 353 . 1 . 1 35 35 GLN CB C 13 28.302 0.032 . 1 . . . . . 35 GLN CB . 51855 1 354 . 1 . 1 35 35 GLN CG C 13 34.300 0.066 . 1 . . . . . 35 GLN CG . 51855 1 355 . 1 . 1 35 35 GLN N N 15 118.034 0.082 . 1 . . . . . 35 GLN N . 51855 1 356 . 1 . 1 35 35 GLN NE2 N 15 111.962 0.029 . 1 . . . . . 35 GLN NE2 . 51855 1 357 . 1 . 1 36 36 HIS H H 1 7.655 0.013 . 1 . . . . . 36 HIS H . 51855 1 358 . 1 . 1 36 36 HIS HA H 1 3.979 0.005 . 1 . . . . . 36 HIS HA . 51855 1 359 . 1 . 1 36 36 HIS HB2 H 1 3.208 0.005 . 2 . . . . . 36 HIS HB2 . 51855 1 360 . 1 . 1 36 36 HIS HB3 H 1 2.998 0.004 . 2 . . . . . 36 HIS HB3 . 51855 1 361 . 1 . 1 36 36 HIS HD2 H 1 6.728 0.005 . 1 . . . . . 36 HIS HD2 . 51855 1 362 . 1 . 1 36 36 HIS HE1 H 1 7.682 0.005 . 1 . . . . . 36 HIS HE1 . 51855 1 363 . 1 . 1 36 36 HIS CA C 13 59.947 0.010 . 1 . . . . . 36 HIS CA . 51855 1 364 . 1 . 1 36 36 HIS CB C 13 30.649 0.041 . 1 . . . . . 36 HIS CB . 51855 1 365 . 1 . 1 36 36 HIS N N 15 117.102 0.066 . 1 . . . . . 36 HIS N . 51855 1 366 . 1 . 1 37 37 ALA H H 1 7.890 0.008 . 1 . . . . . 37 ALA H . 51855 1 367 . 1 . 1 37 37 ALA HA H 1 3.605 0.005 . 1 . . . . . 37 ALA HA . 51855 1 368 . 1 . 1 37 37 ALA HB1 H 1 1.088 0.004 . 1 . . . . . 37 ALA HB1 . 51855 1 369 . 1 . 1 37 37 ALA HB2 H 1 1.088 0.004 . 1 . . . . . 37 ALA HB2 . 51855 1 370 . 1 . 1 37 37 ALA HB3 H 1 1.088 0.004 . 1 . . . . . 37 ALA HB3 . 51855 1 371 . 1 . 1 37 37 ALA CA C 13 54.437 0.027 . 1 . . . . . 37 ALA CA . 51855 1 372 . 1 . 1 37 37 ALA CB C 13 17.474 0.042 . 1 . . . . . 37 ALA CB . 51855 1 373 . 1 . 1 37 37 ALA N N 15 120.526 0.014 . 1 . . . . . 37 ALA N . 51855 1 374 . 1 . 1 38 38 ILE H H 1 7.756 0.007 . 1 . . . . . 38 ILE H . 51855 1 375 . 1 . 1 38 38 ILE HA H 1 3.237 0.007 . 1 . . . . . 38 ILE HA . 51855 1 376 . 1 . 1 38 38 ILE HB H 1 1.685 0.008 . 1 . . . . . 38 ILE HB . 51855 1 377 . 1 . 1 38 38 ILE HG12 H 1 0.750 0.003 . 1 . . . . . 38 ILE HG12 . 51855 1 378 . 1 . 1 38 38 ILE HG13 H 1 0.750 0.003 . 1 . . . . . 38 ILE HG13 . 51855 1 379 . 1 . 1 38 38 ILE HG21 H 1 0.598 0.003 . 1 . . . . . 38 ILE HG21 . 51855 1 380 . 1 . 1 38 38 ILE HG22 H 1 0.598 0.003 . 1 . . . . . 38 ILE HG22 . 51855 1 381 . 1 . 1 38 38 ILE HG23 H 1 0.598 0.003 . 1 . . . . . 38 ILE HG23 . 51855 1 382 . 1 . 1 38 38 ILE HD11 H 1 0.484 0.006 . 1 . . . . . 38 ILE HD11 . 51855 1 383 . 1 . 1 38 38 ILE HD12 H 1 0.484 0.006 . 1 . . . . . 38 ILE HD12 . 51855 1 384 . 1 . 1 38 38 ILE HD13 H 1 0.484 0.006 . 1 . . . . . 38 ILE HD13 . 51855 1 385 . 1 . 1 38 38 ILE CA C 13 64.072 0.059 . 1 . . . . . 38 ILE CA . 51855 1 386 . 1 . 1 38 38 ILE CB C 13 38.175 0.047 . 1 . . . . . 38 ILE CB . 51855 1 387 . 1 . 1 38 38 ILE CG1 C 13 26.914 0.000 . 1 . . . . . 38 ILE CG1 . 51855 1 388 . 1 . 1 38 38 ILE CG2 C 13 18.289 0.000 . 1 . . . . . 38 ILE CG2 . 51855 1 389 . 1 . 1 38 38 ILE CD1 C 13 14.971 0.000 . 1 . . . . . 38 ILE CD1 . 51855 1 390 . 1 . 1 38 38 ILE N N 15 114.704 0.039 . 1 . . . . . 38 ILE N . 51855 1 391 . 1 . 1 39 39 ARG H H 1 7.234 0.009 . 1 . . . . . 39 ARG H . 51855 1 392 . 1 . 1 39 39 ARG HA H 1 3.754 0.004 . 1 . . . . . 39 ARG HA . 51855 1 393 . 1 . 1 39 39 ARG HB2 H 1 1.750 0.009 . 2 . . . . . 39 ARG HB2 . 51855 1 394 . 1 . 1 39 39 ARG HB3 H 1 1.668 0.006 . 2 . . . . . 39 ARG HB3 . 51855 1 395 . 1 . 1 39 39 ARG HG2 H 1 1.494 0.004 . 1 . . . . . 39 ARG HG2 . 51855 1 396 . 1 . 1 39 39 ARG HG3 H 1 1.494 0.004 . 1 . . . . . 39 ARG HG3 . 51855 1 397 . 1 . 1 39 39 ARG HD2 H 1 2.938 0.004 . 2 . . . . . 39 ARG HD2 . 51855 1 398 . 1 . 1 39 39 ARG HD3 H 1 2.843 0.005 . 2 . . . . . 39 ARG HD3 . 51855 1 399 . 1 . 1 39 39 ARG HE H 1 7.650 0.004 . 1 . . . . . 39 ARG HE . 51855 1 400 . 1 . 1 39 39 ARG CA C 13 58.929 0.012 . 1 . . . . . 39 ARG CA . 51855 1 401 . 1 . 1 39 39 ARG CB C 13 29.742 0.053 . 1 . . . . . 39 ARG CB . 51855 1 402 . 1 . 1 39 39 ARG CG C 13 27.789 0.017 . 1 . . . . . 39 ARG CG . 51855 1 403 . 1 . 1 39 39 ARG CD C 13 43.424 0.042 . 1 . . . . . 39 ARG CD . 51855 1 404 . 1 . 1 39 39 ARG N N 15 116.373 0.042 . 1 . . . . . 39 ARG N . 51855 1 405 . 1 . 1 39 39 ARG NE N 15 85.011 0.079 . 1 . . . . . 39 ARG NE . 51855 1 406 . 1 . 1 40 40 VAL H H 1 7.203 0.013 . 1 . . . . . 40 VAL H . 51855 1 407 . 1 . 1 40 40 VAL HA H 1 3.958 0.005 . 1 . . . . . 40 VAL HA . 51855 1 408 . 1 . 1 40 40 VAL HB H 1 2.108 0.005 . 1 . . . . . 40 VAL HB . 51855 1 409 . 1 . 1 40 40 VAL HG11 H 1 0.726 0.004 . 2 . . . . . 40 VAL HG11 . 51855 1 410 . 1 . 1 40 40 VAL HG12 H 1 0.726 0.004 . 2 . . . . . 40 VAL HG12 . 51855 1 411 . 1 . 1 40 40 VAL HG13 H 1 0.726 0.004 . 2 . . . . . 40 VAL HG13 . 51855 1 412 . 1 . 1 40 40 VAL HG21 H 1 0.705 0.008 . 2 . . . . . 40 VAL HG21 . 51855 1 413 . 1 . 1 40 40 VAL HG22 H 1 0.705 0.008 . 2 . . . . . 40 VAL HG22 . 51855 1 414 . 1 . 1 40 40 VAL HG23 H 1 0.705 0.008 . 2 . . . . . 40 VAL HG23 . 51855 1 415 . 1 . 1 40 40 VAL CA C 13 62.516 0.020 . 1 . . . . . 40 VAL CA . 51855 1 416 . 1 . 1 40 40 VAL CB C 13 31.229 0.079 . 1 . . . . . 40 VAL CB . 51855 1 417 . 1 . 1 40 40 VAL CG1 C 13 21.154 0.000 . 2 . . . . . 40 VAL CG1 . 51855 1 418 . 1 . 1 40 40 VAL CG2 C 13 20.280 0.000 . 2 . . . . . 40 VAL CG2 . 51855 1 419 . 1 . 1 40 40 VAL N N 15 113.466 0.054 . 1 . . . . . 40 VAL N . 51855 1 420 . 1 . 1 41 41 LEU H H 1 7.286 0.007 . 1 . . . . . 41 LEU H . 51855 1 421 . 1 . 1 41 41 LEU HA H 1 3.845 0.004 . 1 . . . . . 41 LEU HA . 51855 1 422 . 1 . 1 41 41 LEU HB2 H 1 1.389 0.004 . 2 . . . . . 41 LEU HB2 . 51855 1 423 . 1 . 1 41 41 LEU HB3 H 1 1.599 0.003 . 2 . . . . . 41 LEU HB3 . 51855 1 424 . 1 . 1 41 41 LEU HG H 1 1.059 0.005 . 1 . . . . . 41 LEU HG . 51855 1 425 . 1 . 1 41 41 LEU HD11 H 1 -0.074 0.004 . 2 . . . . . 41 LEU HD11 . 51855 1 426 . 1 . 1 41 41 LEU HD12 H 1 -0.074 0.004 . 2 . . . . . 41 LEU HD12 . 51855 1 427 . 1 . 1 41 41 LEU HD13 H 1 -0.074 0.004 . 2 . . . . . 41 LEU HD13 . 51855 1 428 . 1 . 1 41 41 LEU HD21 H 1 0.313 0.003 . 2 . . . . . 41 LEU HD21 . 51855 1 429 . 1 . 1 41 41 LEU HD22 H 1 0.313 0.003 . 2 . . . . . 41 LEU HD22 . 51855 1 430 . 1 . 1 41 41 LEU HD23 H 1 0.313 0.003 . 2 . . . . . 41 LEU HD23 . 51855 1 431 . 1 . 1 41 41 LEU CA C 13 55.133 0.011 . 1 . . . . . 41 LEU CA . 51855 1 432 . 1 . 1 41 41 LEU CB C 13 40.979 0.018 . 1 . . . . . 41 LEU CB . 51855 1 433 . 1 . 1 41 41 LEU CG C 13 25.686 0.000 . 1 . . . . . 41 LEU CG . 51855 1 434 . 1 . 1 41 41 LEU CD1 C 13 24.652 0.000 . 2 . . . . . 41 LEU CD1 . 51855 1 435 . 1 . 1 41 41 LEU CD2 C 13 20.911 0.000 . 2 . . . . . 41 LEU CD2 . 51855 1 436 . 1 . 1 41 41 LEU N N 15 120.771 0.018 . 1 . . . . . 41 LEU N . 51855 1 437 . 1 . 1 42 42 ARG H H 1 7.439 0.007 . 1 . . . . . 42 ARG H . 51855 1 438 . 1 . 1 42 42 ARG HA H 1 4.103 0.007 . 1 . . . . . 42 ARG HA . 51855 1 439 . 1 . 1 42 42 ARG HB2 H 1 1.583 0.006 . 2 . . . . . 42 ARG HB2 . 51855 1 440 . 1 . 1 42 42 ARG HB3 H 1 1.535 0.007 . 2 . . . . . 42 ARG HB3 . 51855 1 441 . 1 . 1 42 42 ARG HG2 H 1 1.400 0.005 . 1 . . . . . 42 ARG HG2 . 51855 1 442 . 1 . 1 42 42 ARG HG3 H 1 1.400 0.005 . 1 . . . . . 42 ARG HG3 . 51855 1 443 . 1 . 1 42 42 ARG HD2 H 1 3.018 0.009 . 2 . . . . . 42 ARG HD2 . 51855 1 444 . 1 . 1 42 42 ARG HD3 H 1 3.016 0.012 . 2 . . . . . 42 ARG HD3 . 51855 1 445 . 1 . 1 42 42 ARG HE H 1 7.025 0.005 . 1 . . . . . 42 ARG HE . 51855 1 446 . 1 . 1 42 42 ARG CA C 13 56.320 0.025 . 1 . . . . . 42 ARG CA . 51855 1 447 . 1 . 1 42 42 ARG CB C 13 31.330 0.049 . 1 . . . . . 42 ARG CB . 51855 1 448 . 1 . 1 42 42 ARG CG C 13 27.003 0.009 . 1 . . . . . 42 ARG CG . 51855 1 449 . 1 . 1 42 42 ARG CD C 13 43.399 0.042 . 1 . . . . . 42 ARG CD . 51855 1 450 . 1 . 1 42 42 ARG N N 15 120.461 0.028 . 1 . . . . . 42 ARG N . 51855 1 451 . 1 . 1 42 42 ARG NE N 15 84.346 0.094 . 1 . . . . . 42 ARG NE . 51855 1 452 . 1 . 1 43 43 TYR H H 1 7.530 0.008 . 1 . . . . . 43 TYR H . 51855 1 453 . 1 . 1 43 43 TYR HA H 1 4.283 0.004 . 1 . . . . . 43 TYR HA . 51855 1 454 . 1 . 1 43 43 TYR HB2 H 1 2.885 0.006 . 2 . . . . . 43 TYR HB2 . 51855 1 455 . 1 . 1 43 43 TYR HB3 H 1 2.797 0.003 . 2 . . . . . 43 TYR HB3 . 51855 1 456 . 1 . 1 43 43 TYR HD1 H 1 6.914 0.003 . 1 . . . . . 43 TYR HD1 . 51855 1 457 . 1 . 1 43 43 TYR HD2 H 1 6.914 0.003 . 1 . . . . . 43 TYR HD2 . 51855 1 458 . 1 . 1 43 43 TYR HE1 H 1 6.635 0.005 . 1 . . . . . 43 TYR HE1 . 51855 1 459 . 1 . 1 43 43 TYR HE2 H 1 6.635 0.005 . 1 . . . . . 43 TYR HE2 . 51855 1 460 . 1 . 1 43 43 TYR CA C 13 59.126 0.000 . 1 . . . . . 43 TYR CA . 51855 1 461 . 1 . 1 43 43 TYR CB C 13 39.384 0.000 . 1 . . . . . 43 TYR CB . 51855 1 462 . 1 . 1 43 43 TYR N N 15 126.037 0.013 . 1 . . . . . 43 TYR N . 51855 1 stop_ save_