data_5847 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5847 _Entry.Title ; Backbone and sidechain 1H, 13C, and 15N chemical shifts for Sda ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2003-06-26 _Entry.Accession_date 2003-06-26 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _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.Entry_ID 1 Susan Rowland . L. . 5847 2 Mark Maciejewski . W. . 5847 3 Glenn King . F. . 5847 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 5847 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 353 5847 '13C chemical shifts' 201 5847 '15N chemical shifts' 49 5847 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 . . 2003-11-21 . update author 'chemical shifts added' 5847 2 . . 2003-09-16 . original author 'original release' 5847 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5847 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 15023339 _Citation.Full_citation . _Citation.Title ; Structure and mechanism of action of Sda, an inhibitor of the histidine kinases that regulate initiation of sporulation in Bacillus subtilis ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Mol. Cell.' _Citation.Journal_name_full . _Citation.Journal_volume 13 _Citation.Journal_issue 5 _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 689 _Citation.Page_last 701 _Citation.Year 2004 _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.Entry_ID _Citation_author.Citation_ID 1 Susan Rowland . L . 5847 1 2 William Burkholder . F . 5847 1 3 K Cunningham . A . 5847 1 4 Mark Maciejewski . W . 5847 1 5 Alan Grossman . D . 5847 1 6 Glenn King . F . 5847 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID Sda 5847 1 KinA 5847 1 antikinase 5847 1 'histidine kinase' 5847 1 'sporulation phosphorelay' 5847 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_Sda _Assembly.Sf_category assembly _Assembly.Sf_framecode system_Sda _Assembly.Entry_ID 5847 _Assembly.ID 1 _Assembly.Name Sda _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'not present' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 5847 1 stop_ 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 Sda 1 $Sda . . . native . . . . . 5847 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID Sda system 5847 1 Sda abbreviation 5847 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'histidine kinase inhibitor' 5847 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Sda _Entity.Sf_category entity _Entity.Sf_framecode Sda _Entity.Entry_ID 5847 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Sda _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 ; MRKLSDELLIESYFKATEMN LNRDFIELIENEIKRRSLGH IISVSS ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 46 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-28 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 1PV0 . "Structure Of The Sda Antikinase" . . . . . 100.00 46 100.00 100.00 2.54e-22 . . . . 5847 1 2 no PDB 3FYR . "Crystal Structure Of The Sporulation Histidine Kinase Inhibitor Sda From Bacillus Subtilis" . . . . . 97.83 48 97.78 97.78 2.01e-20 . . . . 5847 1 3 no DBJ BAI86094 . "hypothetical protein BSNT_09015 [Bacillus subtilis subsp. natto BEST195]" . . . . . 100.00 46 100.00 100.00 2.54e-22 . . . . 5847 1 4 no DBJ GAK78421 . "check point factor coupling initiation of sporulation and replication initiation [Bacillus subtilis Miyagi-4]" . . . . . 100.00 46 100.00 100.00 2.54e-22 . . . . 5847 1 5 no EMBL CAE01463 . "check point factor coupling initiation of sporulation and replication initiation [Bacillus subtilis subsp. subtilis str. 168]" . . . . . 100.00 52 100.00 100.00 2.18e-22 . . . . 5847 1 6 no EMBL CCU59089 . "hypothetical protein BSUBE1_2458 [Bacillus subtilis E1]" . . . . . 100.00 46 100.00 100.00 2.54e-22 . . . . 5847 1 7 no GB ADM38587 . "check point factor coupling initiation of sporulation and replication initiation [Bacillus subtilis subsp. spizizenii str. W23]" . . . . . 100.00 46 100.00 100.00 2.54e-22 . . . . 5847 1 8 no GB ADP33164 . "check point factor coupling initiation of sporulation and replication initiation [Bacillus atrophaeus 1942]" . . . . . 100.00 46 97.83 97.83 2.16e-21 . . . . 5847 1 9 no GB ADV93314 . "check point factor coupling initiation of sporulation and replication initiation [Bacillus subtilis BSn5]" . . . . . 100.00 46 100.00 100.00 2.54e-22 . . . . 5847 1 10 no GB AEP87448 . "sporulation inhibitor Sda [Bacillus subtilis subsp. spizizenii TU-B-10]" . . . . . 100.00 46 100.00 100.00 2.54e-22 . . . . 5847 1 11 no GB AEP91604 . "sporulation inhibitor Sda [Bacillus subtilis subsp. subtilis str. RO-NN-1]" . . . . . 100.00 46 100.00 100.00 2.54e-22 . . . . 5847 1 12 no REF WP_003226124 . "MULTISPECIES: sporulation protein [Bacillales]" . . . . . 100.00 46 100.00 100.00 2.54e-22 . . . . 5847 1 13 no REF WP_003325380 . "MULTISPECIES: sporulation protein [Bacillus subtilis group]" . . . . . 100.00 46 97.83 97.83 2.16e-21 . . . . 5847 1 14 no REF WP_010886571 . "sporulation protein [Bacillus subtilis]" . . . . . 100.00 52 100.00 100.00 2.18e-22 . . . . 5847 1 15 no REF YP_003866896 . "check point factor coupling initiation of sporulation and replication initiation [Bacillus subtilis subsp. spizizenii str. W23]" . . . . . 100.00 46 100.00 100.00 2.54e-22 . . . . 5847 1 16 no REF YP_003974095 . "check point factor coupling initiation of sporulation and replication initiation [Bacillus atrophaeus 1942]" . . . . . 100.00 46 97.83 97.83 2.16e-21 . . . . 5847 1 17 no SP Q7WY62 . "RecName: Full=Sporulation inhibitor sda; AltName: Full=Histidine kinase KinA inhibitor [Bacillus subtilis subsp. subtilis str. " . . . . . 100.00 52 100.00 100.00 2.18e-22 . . . . 5847 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID Sda common 5847 1 Sda abbreviation 5847 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 . MET . 5847 1 2 . ARG . 5847 1 3 . LYS . 5847 1 4 . LEU . 5847 1 5 . SER . 5847 1 6 . ASP . 5847 1 7 . GLU . 5847 1 8 . LEU . 5847 1 9 . LEU . 5847 1 10 . ILE . 5847 1 11 . GLU . 5847 1 12 . SER . 5847 1 13 . TYR . 5847 1 14 . PHE . 5847 1 15 . LYS . 5847 1 16 . ALA . 5847 1 17 . THR . 5847 1 18 . GLU . 5847 1 19 . MET . 5847 1 20 . ASN . 5847 1 21 . LEU . 5847 1 22 . ASN . 5847 1 23 . ARG . 5847 1 24 . ASP . 5847 1 25 . PHE . 5847 1 26 . ILE . 5847 1 27 . GLU . 5847 1 28 . LEU . 5847 1 29 . ILE . 5847 1 30 . GLU . 5847 1 31 . ASN . 5847 1 32 . GLU . 5847 1 33 . ILE . 5847 1 34 . LYS . 5847 1 35 . ARG . 5847 1 36 . ARG . 5847 1 37 . SER . 5847 1 38 . LEU . 5847 1 39 . GLY . 5847 1 40 . HIS . 5847 1 41 . ILE . 5847 1 42 . ILE . 5847 1 43 . SER . 5847 1 44 . VAL . 5847 1 45 . SER . 5847 1 46 . SER . 5847 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 5847 1 . ARG 2 2 5847 1 . LYS 3 3 5847 1 . LEU 4 4 5847 1 . SER 5 5 5847 1 . ASP 6 6 5847 1 . GLU 7 7 5847 1 . LEU 8 8 5847 1 . LEU 9 9 5847 1 . ILE 10 10 5847 1 . GLU 11 11 5847 1 . SER 12 12 5847 1 . TYR 13 13 5847 1 . PHE 14 14 5847 1 . LYS 15 15 5847 1 . ALA 16 16 5847 1 . THR 17 17 5847 1 . GLU 18 18 5847 1 . MET 19 19 5847 1 . ASN 20 20 5847 1 . LEU 21 21 5847 1 . ASN 22 22 5847 1 . ARG 23 23 5847 1 . ASP 24 24 5847 1 . PHE 25 25 5847 1 . ILE 26 26 5847 1 . GLU 27 27 5847 1 . LEU 28 28 5847 1 . ILE 29 29 5847 1 . GLU 30 30 5847 1 . ASN 31 31 5847 1 . GLU 32 32 5847 1 . ILE 33 33 5847 1 . LYS 34 34 5847 1 . ARG 35 35 5847 1 . ARG 36 36 5847 1 . SER 37 37 5847 1 . LEU 38 38 5847 1 . GLY 39 39 5847 1 . HIS 40 40 5847 1 . ILE 41 41 5847 1 . ILE 42 42 5847 1 . SER 43 43 5847 1 . VAL 44 44 5847 1 . SER 45 45 5847 1 . SER 46 46 5847 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 5847 _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.Subvariant _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.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $Sda . 1423 . . 'Bacillus subtilis' 'Bacillus subtilis' . . Eubacteria . Bacillus subtilis . . . . . . . . . . . . . . . . sda . . . . 5847 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 5847 _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_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _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.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $Sda . 'recombinant technology' . . . . . . . . . . . . . . . . . . . . . . . . . . ; Protein was expressed as a GST fusion from plasmid pSLR65 in E. coli strain BL21(lambda DE3). Sda was liberated from GST fusion by thrombin cleavage ; . . 5847 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_Sample_1 _Sample.Sf_category sample _Sample.Sf_framecode Sample_1 _Sample.Entry_ID 5847 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 Sda '[U-13C; U-15N]' . . 1 $Sda . . 1.0 . . mM . . . . 5847 1 stop_ save_ ####################### # Sample conditions # ####################### save_cond_H2O _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode cond_H2O _Sample_condition_list.Entry_ID 5847 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.85 0.1 na 5847 1 temperature 298 0.5 K 5847 1 'ionic strength' 0.125 0.01 M 5847 1 stop_ save_ save_cond_D2O _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode cond_D2O _Sample_condition_list.Entry_ID 5847 _Sample_condition_list.ID 2 _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 pH 6.85 0.1 na 5847 2 temperature 298 0.5 K 5847 2 'ionic strength' 0.125 0.01 mM 5847 2 stop_ save_ ############################ # Computer software used # ############################ save_NMRpipe _Software.Sf_category software _Software.Sf_framecode NMRpipe _Software.Entry_ID 5847 _Software.ID 1 _Software.Name NMRpipe _Software.Version 1.0 _Software.Details ; NMRpipe was used with an in-house script generator (see http://sbtools.uchc.edu/nmr/pipe_generator/) ; loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'NMR data processing' 5847 1 stop_ save_ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 5847 _Software.ID 2 _Software.Name XEASY _Software.Version 1.3.13 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Spectral analysis' 5847 2 'peak assignment' 5847 2 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 5847 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer INOVA _NMR_spectrometer.Model Varian _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 5847 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer INOVA _NMR_spectrometer.Model Varian _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5847 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 INOVA Varian . 500 . . . 5847 1 2 NMR_spectrometer_2 INOVA Varian . 600 . . . 5847 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 5847 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '3D HNCACB' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5847 1 2 '3D CBCA(CO)NH' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5847 1 3 '3D HC(CO)NH-TOCSY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5847 1 4 '3D C(CO)NH-TOCSY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5847 1 5 '3D HNCO' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5847 1 6 '3D HNHA' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5847 1 7 '3D HNHB' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5847 1 8 '3D HCCH-COSY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5847 1 9 '2D 1H-1H TOCSY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5847 1 10 '2D 1H-1H DQF-COSY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5847 1 11 '3D 15N-separated NOESY-HSQC' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5847 1 12 '3D 13C-separated NOESY-HSQC' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5847 1 13 '3D 15N-separated TOCSY-HSQC' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5847 1 stop_ save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 5847 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '3D HNCACB' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 5847 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '3D CBCA(CO)NH' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 5847 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name '3D HC(CO)NH-TOCSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4 _NMR_spec_expt.Entry_ID 5847 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name '3D C(CO)NH-TOCSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_5 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_5 _NMR_spec_expt.Entry_ID 5847 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name '3D HNCO' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_6 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_6 _NMR_spec_expt.Entry_ID 5847 _NMR_spec_expt.ID 6 _NMR_spec_expt.Name '3D HNHA' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_7 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_7 _NMR_spec_expt.Entry_ID 5847 _NMR_spec_expt.ID 7 _NMR_spec_expt.Name '3D HNHB' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_8 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_8 _NMR_spec_expt.Entry_ID 5847 _NMR_spec_expt.ID 8 _NMR_spec_expt.Name '3D HCCH-COSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_9 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_9 _NMR_spec_expt.Entry_ID 5847 _NMR_spec_expt.ID 9 _NMR_spec_expt.Name '2D 1H-1H TOCSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_10 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_10 _NMR_spec_expt.Entry_ID 5847 _NMR_spec_expt.ID 10 _NMR_spec_expt.Name '2D 1H-1H DQF-COSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_11 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_11 _NMR_spec_expt.Entry_ID 5847 _NMR_spec_expt.ID 11 _NMR_spec_expt.Name '3D 15N-separated NOESY-HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_12 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_12 _NMR_spec_expt.Entry_ID 5847 _NMR_spec_expt.ID 12 _NMR_spec_expt.Name '3D 13C-separated NOESY-HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_13 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_13 _NMR_spec_expt.Entry_ID 5847 _NMR_spec_expt.ID 13 _NMR_spec_expt.Name '3D 15N-separated TOCSY-HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 5847 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.000000000 . . . . . . . . . 5847 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . . . . . 5847 1 C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . . . . . . . 5847 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_Sda_shifts _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode Sda_shifts _Assigned_chem_shift_list.Entry_ID 5847 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $cond_H2O _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 '3D HNCACB' 1 $Sample_1 . 5847 1 2 '3D CBCA(CO)NH' 1 $Sample_1 . 5847 1 3 '3D HC(CO)NH-TOCSY' 1 $Sample_1 . 5847 1 4 '3D C(CO)NH-TOCSY' 1 $Sample_1 . 5847 1 5 '3D HNCO' 1 $Sample_1 . 5847 1 6 '3D HNHA' 1 $Sample_1 . 5847 1 7 '3D HNHB' 1 $Sample_1 . 5847 1 8 '3D HCCH-COSY' 1 $Sample_1 . 5847 1 9 '2D 1H-1H TOCSY' 1 $Sample_1 . 5847 1 10 '2D 1H-1H DQF-COSY' 1 $Sample_1 . 5847 1 11 '3D 15N-separated NOESY-HSQC' 1 $Sample_1 . 5847 1 12 '3D 13C-separated NOESY-HSQC' 1 $Sample_1 . 5847 1 13 '3D 15N-separated TOCSY-HSQC' 1 $Sample_1 . 5847 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 MET CA C 13 57.2 0.3 . 1 . . . . . . . . 5847 1 2 . 1 1 1 1 MET HA H 1 4.26 0.02 . 1 . . . . . . . . 5847 1 3 . 1 1 1 1 MET CB C 13 32.3 0.3 . 1 . . . . . . . . 5847 1 4 . 1 1 1 1 MET HB2 H 1 2.02 0.02 . 2 . . . . . . . . 5847 1 5 . 1 1 1 1 MET HB3 H 1 2.05 0.02 . 2 . . . . . . . . 5847 1 6 . 1 1 1 1 MET CG C 13 32.8 0.3 . 1 . . . . . . . . 5847 1 7 . 1 1 1 1 MET HG2 H 1 2.50 0.02 . 2 . . . . . . . . 5847 1 8 . 1 1 1 1 MET HG3 H 1 2.59 0.02 . 2 . . . . . . . . 5847 1 9 . 1 1 1 1 MET HE1 H 1 1.92 0.02 . 1 . . . . . . . . 5847 1 10 . 1 1 1 1 MET HE2 H 1 1.92 0.02 . 1 . . . . . . . . 5847 1 11 . 1 1 1 1 MET HE3 H 1 1.92 0.02 . 1 . . . . . . . . 5847 1 12 . 1 1 2 2 ARG N N 15 115.8 0.2 . 1 . . . . . . . . 5847 1 13 . 1 1 2 2 ARG H H 1 7.67 0.02 . 1 . . . . . . . . 5847 1 14 . 1 1 2 2 ARG CA C 13 57.7 0.3 . 1 . . . . . . . . 5847 1 15 . 1 1 2 2 ARG HA H 1 4.07 0.02 . 1 . . . . . . . . 5847 1 16 . 1 1 2 2 ARG CB C 13 30.3 0.3 . 1 . . . . . . . . 5847 1 17 . 1 1 2 2 ARG HB2 H 1 1.83 0.02 . 1 . . . . . . . . 5847 1 18 . 1 1 2 2 ARG HB3 H 1 1.83 0.02 . 1 . . . . . . . . 5847 1 19 . 1 1 2 2 ARG CG C 13 27.8 0.3 . 1 . . . . . . . . 5847 1 20 . 1 1 2 2 ARG HG2 H 1 1.71 0.02 . 1 . . . . . . . . 5847 1 21 . 1 1 2 2 ARG HG3 H 1 1.71 0.02 . 1 . . . . . . . . 5847 1 22 . 1 1 2 2 ARG CD C 13 43.5 0.3 . 1 . . . . . . . . 5847 1 23 . 1 1 2 2 ARG HD2 H 1 3.20 0.02 . 1 . . . . . . . . 5847 1 24 . 1 1 2 2 ARG HD3 H 1 3.20 0.02 . 1 . . . . . . . . 5847 1 25 . 1 1 3 3 LYS N N 15 116.8 0.2 . 1 . . . . . . . . 5847 1 26 . 1 1 3 3 LYS H H 1 7.90 0.02 . 1 . . . . . . . . 5847 1 27 . 1 1 3 3 LYS CA C 13 56.2 0.3 . 1 . . . . . . . . 5847 1 28 . 1 1 3 3 LYS HA H 1 4.24 0.02 . 1 . . . . . . . . 5847 1 29 . 1 1 3 3 LYS CB C 13 32.8 0.3 . 1 . . . . . . . . 5847 1 30 . 1 1 3 3 LYS HB2 H 1 1.80 0.02 . 2 . . . . . . . . 5847 1 31 . 1 1 3 3 LYS HB3 H 1 1.96 0.02 . 2 . . . . . . . . 5847 1 32 . 1 1 3 3 LYS CG C 13 25.2 0.3 . 1 . . . . . . . . 5847 1 33 . 1 1 3 3 LYS HG2 H 1 1.46 0.02 . 1 . . . . . . . . 5847 1 34 . 1 1 3 3 LYS HG3 H 1 1.46 0.02 . 1 . . . . . . . . 5847 1 35 . 1 1 3 3 LYS HD2 H 1 1.69 0.02 . 1 . . . . . . . . 5847 1 36 . 1 1 3 3 LYS HD3 H 1 1.69 0.02 . 1 . . . . . . . . 5847 1 37 . 1 1 3 3 LYS HE2 H 1 2.98 0.02 . 1 . . . . . . . . 5847 1 38 . 1 1 3 3 LYS HE3 H 1 2.98 0.02 . 1 . . . . . . . . 5847 1 39 . 1 1 3 3 LYS C C 13 177.0 0.3 . 1 . . . . . . . . 5847 1 40 . 1 1 4 4 LEU N N 15 119.7 0.2 . 1 . . . . . . . . 5847 1 41 . 1 1 4 4 LEU H H 1 7.28 0.02 . 1 . . . . . . . . 5847 1 42 . 1 1 4 4 LEU CA C 13 54.7 0.3 . 1 . . . . . . . . 5847 1 43 . 1 1 4 4 LEU HA H 1 4.42 0.02 . 1 . . . . . . . . 5847 1 44 . 1 1 4 4 LEU CB C 13 43.0 0.3 . 1 . . . . . . . . 5847 1 45 . 1 1 4 4 LEU HB2 H 1 1.56 0.02 . 2 . . . . . . . . 5847 1 46 . 1 1 4 4 LEU HB3 H 1 1.77 0.02 . 2 . . . . . . . . 5847 1 47 . 1 1 4 4 LEU CG C 13 27.3 0.3 . 1 . . . . . . . . 5847 1 48 . 1 1 4 4 LEU HG H 1 1.83 0.02 . 1 . . . . . . . . 5847 1 49 . 1 1 4 4 LEU CD1 C 13 23.7 0.3 . 1 . . . . . . . . 5847 1 50 . 1 1 4 4 LEU CD2 C 13 23.7 0.3 . 1 . . . . . . . . 5847 1 51 . 1 1 4 4 LEU HD11 H 1 0.87 0.02 . 1 . . . . . . . . 5847 1 52 . 1 1 4 4 LEU HD12 H 1 0.87 0.02 . 1 . . . . . . . . 5847 1 53 . 1 1 4 4 LEU HD13 H 1 0.87 0.02 . 1 . . . . . . . . 5847 1 54 . 1 1 4 4 LEU HD21 H 1 0.87 0.02 . 1 . . . . . . . . 5847 1 55 . 1 1 4 4 LEU HD22 H 1 0.87 0.02 . 1 . . . . . . . . 5847 1 56 . 1 1 4 4 LEU HD23 H 1 0.87 0.02 . 1 . . . . . . . . 5847 1 57 . 1 1 4 4 LEU C C 13 177.9 0.3 . 1 . . . . . . . . 5847 1 58 . 1 1 5 5 SER N N 15 120.4 0.2 . 1 . . . . . . . . 5847 1 59 . 1 1 5 5 SER H H 1 8.56 0.02 . 1 . . . . . . . . 5847 1 60 . 1 1 5 5 SER CA C 13 57.6 0.3 . 1 . . . . . . . . 5847 1 61 . 1 1 5 5 SER HA H 1 4.46 0.02 . 1 . . . . . . . . 5847 1 62 . 1 1 5 5 SER CB C 13 64.4 0.3 . 1 . . . . . . . . 5847 1 63 . 1 1 5 5 SER HB2 H 1 4.17 0.02 . 2 . . . . . . . . 5847 1 64 . 1 1 5 5 SER HB3 H 1 4.41 0.02 . 2 . . . . . . . . 5847 1 65 . 1 1 5 5 SER C C 13 174.1 0.3 . 1 . . . . . . . . 5847 1 66 . 1 1 6 6 ASP N N 15 122.8 0.2 . 1 . . . . . . . . 5847 1 67 . 1 1 6 6 ASP H H 1 9.06 0.02 . 1 . . . . . . . . 5847 1 68 . 1 1 6 6 ASP CA C 13 58.2 0.3 . 1 . . . . . . . . 5847 1 69 . 1 1 6 6 ASP HA H 1 4.07 0.02 . 1 . . . . . . . . 5847 1 70 . 1 1 6 6 ASP CB C 13 40.2 0.3 . 1 . . . . . . . . 5847 1 71 . 1 1 6 6 ASP HB2 H 1 2.68 0.02 . 1 . . . . . . . . 5847 1 72 . 1 1 6 6 ASP HB3 H 1 2.56 0.02 . 1 . . . . . . . . 5847 1 73 . 1 1 6 6 ASP C C 13 177.7 0.3 . 1 . . . . . . . . 5847 1 74 . 1 1 7 7 GLU N N 15 116.3 0.2 . 1 . . . . . . . . 5847 1 75 . 1 1 7 7 GLU H H 1 8.86 0.02 . 1 . . . . . . . . 5847 1 76 . 1 1 7 7 GLU CA C 13 60.4 0.3 . 1 . . . . . . . . 5847 1 77 . 1 1 7 7 GLU HA H 1 3.96 0.02 . 1 . . . . . . . . 5847 1 78 . 1 1 7 7 GLU CB C 13 29.1 0.3 . 1 . . . . . . . . 5847 1 79 . 1 1 7 7 GLU HB2 H 1 2.00 0.02 . 2 . . . . . . . . 5847 1 80 . 1 1 7 7 GLU HB3 H 1 2.10 0.02 . 2 . . . . . . . . 5847 1 81 . 1 1 7 7 GLU CG C 13 36.9 0.3 . 1 . . . . . . . . 5847 1 82 . 1 1 7 7 GLU HG2 H 1 2.35 0.02 . 1 . . . . . . . . 5847 1 83 . 1 1 7 7 GLU HG3 H 1 2.35 0.02 . 1 . . . . . . . . 5847 1 84 . 1 1 7 7 GLU C C 13 179.3 0.3 . 1 . . . . . . . . 5847 1 85 . 1 1 8 8 LEU N N 15 120.7 0.2 . 1 . . . . . . . . 5847 1 86 . 1 1 8 8 LEU H H 1 7.84 0.02 . 1 . . . . . . . . 5847 1 87 . 1 1 8 8 LEU CA C 13 57.1 0.3 . 1 . . . . . . . . 5847 1 88 . 1 1 8 8 LEU HA H 1 4.34 0.02 . 1 . . . . . . . . 5847 1 89 . 1 1 8 8 LEU CB C 13 41.9 0.3 . 1 . . . . . . . . 5847 1 90 . 1 1 8 8 LEU HB2 H 1 1.83 0.02 . 1 . . . . . . . . 5847 1 91 . 1 1 8 8 LEU HB3 H 1 1.62 0.02 . 1 . . . . . . . . 5847 1 92 . 1 1 8 8 LEU CG C 13 27.8 0.3 . 1 . . . . . . . . 5847 1 93 . 1 1 8 8 LEU HG H 1 1.66 0.02 . 1 . . . . . . . . 5847 1 94 . 1 1 8 8 LEU HD11 H 1 1.04 0.02 . 2 . . . . . . . . 5847 1 95 . 1 1 8 8 LEU HD12 H 1 1.04 0.02 . 2 . . . . . . . . 5847 1 96 . 1 1 8 8 LEU HD13 H 1 1.04 0.02 . 2 . . . . . . . . 5847 1 97 . 1 1 8 8 LEU HD21 H 1 0.99 0.02 . 2 . . . . . . . . 5847 1 98 . 1 1 8 8 LEU HD22 H 1 0.99 0.02 . 2 . . . . . . . . 5847 1 99 . 1 1 8 8 LEU HD23 H 1 0.99 0.02 . 2 . . . . . . . . 5847 1 100 . 1 1 8 8 LEU CD1 C 13 24.7 0.3 . 1 . . . . . . . . 5847 1 101 . 1 1 8 8 LEU CD2 C 13 24.7 0.3 . 1 . . . . . . . . 5847 1 102 . 1 1 8 8 LEU C C 13 180.4 0.3 . 1 . . . . . . . . 5847 1 103 . 1 1 9 9 LEU N N 15 125.0 0.2 . 1 . . . . . . . . 5847 1 104 . 1 1 9 9 LEU H H 1 8.71 0.02 . 1 . . . . . . . . 5847 1 105 . 1 1 9 9 LEU CA C 13 58.4 0.3 . 1 . . . . . . . . 5847 1 106 . 1 1 9 9 LEU HA H 1 3.97 0.02 . 1 . . . . . . . . 5847 1 107 . 1 1 9 9 LEU CB C 13 42.1 0.3 . 1 . . . . . . . . 5847 1 108 . 1 1 9 9 LEU HB2 H 1 1.55 0.02 . 2 . . . . . . . . 5847 1 109 . 1 1 9 9 LEU HB3 H 1 2.00 0.02 . 2 . . . . . . . . 5847 1 110 . 1 1 9 9 LEU CG C 13 26.5 0.3 . 1 . . . . . . . . 5847 1 111 . 1 1 9 9 LEU HG H 1 1.45 0.02 . 1 . . . . . . . . 5847 1 112 . 1 1 9 9 LEU HD11 H 1 0.95 0.02 . 1 . . . . . . . . 5847 1 113 . 1 1 9 9 LEU HD12 H 1 0.95 0.02 . 1 . . . . . . . . 5847 1 114 . 1 1 9 9 LEU HD13 H 1 0.95 0.02 . 1 . . . . . . . . 5847 1 115 . 1 1 9 9 LEU HD21 H 1 0.77 0.02 . 1 . . . . . . . . 5847 1 116 . 1 1 9 9 LEU HD22 H 1 0.77 0.02 . 1 . . . . . . . . 5847 1 117 . 1 1 9 9 LEU HD23 H 1 0.77 0.02 . 1 . . . . . . . . 5847 1 118 . 1 1 9 9 LEU CD1 C 13 24.7 0.3 . 1 . . . . . . . . 5847 1 119 . 1 1 9 9 LEU CD2 C 13 26.7 0.3 . 1 . . . . . . . . 5847 1 120 . 1 1 9 9 LEU C C 13 178.1 0.3 . 1 . . . . . . . . 5847 1 121 . 1 1 10 10 ILE N N 15 118.7 0.2 . 1 . . . . . . . . 5847 1 122 . 1 1 10 10 ILE H H 1 8.16 0.02 . 1 . . . . . . . . 5847 1 123 . 1 1 10 10 ILE CA C 13 64.8 0.3 . 1 . . . . . . . . 5847 1 124 . 1 1 10 10 ILE HA H 1 3.46 0.02 . 1 . . . . . . . . 5847 1 125 . 1 1 10 10 ILE CB C 13 37.5 0.3 . 1 . . . . . . . . 5847 1 126 . 1 1 10 10 ILE HB H 1 1.99 0.02 . 1 . . . . . . . . 5847 1 127 . 1 1 10 10 ILE HG21 H 1 1.00 0.02 . 1 . . . . . . . . 5847 1 128 . 1 1 10 10 ILE HG22 H 1 1.00 0.02 . 1 . . . . . . . . 5847 1 129 . 1 1 10 10 ILE HG23 H 1 1.00 0.02 . 1 . . . . . . . . 5847 1 130 . 1 1 10 10 ILE CG2 C 13 18.1 0.3 . 1 . . . . . . . . 5847 1 131 . 1 1 10 10 ILE CG1 C 13 29.0 0.3 . 1 . . . . . . . . 5847 1 132 . 1 1 10 10 ILE HG12 H 1 1.15 0.02 . 2 . . . . . . . . 5847 1 133 . 1 1 10 10 ILE HG13 H 1 1.66 0.02 . 2 . . . . . . . . 5847 1 134 . 1 1 10 10 ILE HD11 H 1 0.79 0.02 . 1 . . . . . . . . 5847 1 135 . 1 1 10 10 ILE HD12 H 1 0.79 0.02 . 1 . . . . . . . . 5847 1 136 . 1 1 10 10 ILE HD13 H 1 0.79 0.02 . 1 . . . . . . . . 5847 1 137 . 1 1 10 10 ILE CD1 C 13 12.4 0.3 . 1 . . . . . . . . 5847 1 138 . 1 1 10 10 ILE C C 13 177.7 0.3 . 1 . . . . . . . . 5847 1 139 . 1 1 11 11 GLU N N 15 118.7 0.2 . 1 . . . . . . . . 5847 1 140 . 1 1 11 11 GLU H H 1 8.11 0.02 . 1 . . . . . . . . 5847 1 141 . 1 1 11 11 GLU CA C 13 59.8 0.3 . 1 . . . . . . . . 5847 1 142 . 1 1 11 11 GLU HA H 1 4.28 0.02 . 1 . . . . . . . . 5847 1 143 . 1 1 11 11 GLU CB C 13 30.3 0.3 . 1 . . . . . . . . 5847 1 144 . 1 1 11 11 GLU HB2 H 1 2.17 0.02 . 2 . . . . . . . . 5847 1 145 . 1 1 11 11 GLU HB3 H 1 2.29 0.02 . 2 . . . . . . . . 5847 1 146 . 1 1 11 11 GLU CG C 13 36.5 0.3 . 1 . . . . . . . . 5847 1 147 . 1 1 11 11 GLU HG2 H 1 2.45 0.02 . 1 . . . . . . . . 5847 1 148 . 1 1 11 11 GLU HG3 H 1 2.45 0.02 . 1 . . . . . . . . 5847 1 149 . 1 1 11 11 GLU C C 13 179.7 0.3 . 1 . . . . . . . . 5847 1 150 . 1 1 12 12 SER N N 15 114.6 0.2 . 1 . . . . . . . . 5847 1 151 . 1 1 12 12 SER H H 1 8.36 0.02 . 1 . . . . . . . . 5847 1 152 . 1 1 12 12 SER CA C 13 62.7 0.3 . 1 . . . . . . . . 5847 1 153 . 1 1 12 12 SER HA H 1 4.13 0.02 . 1 . . . . . . . . 5847 1 154 . 1 1 12 12 SER CB C 13 62.7 0.3 . 1 . . . . . . . . 5847 1 155 . 1 1 12 12 SER HB2 H 1 4.04 0.02 . 1 . . . . . . . . 5847 1 156 . 1 1 12 12 SER HB3 H 1 4.04 0.02 . 1 . . . . . . . . 5847 1 157 . 1 1 12 12 SER C C 13 175.2 0.3 . 1 . . . . . . . . 5847 1 158 . 1 1 13 13 TYR N N 15 123.1 0.2 . 1 . . . . . . . . 5847 1 159 . 1 1 13 13 TYR H H 1 8.09 0.02 . 1 . . . . . . . . 5847 1 160 . 1 1 13 13 TYR CA C 13 62.2 0.3 . 1 . . . . . . . . 5847 1 161 . 1 1 13 13 TYR HA H 1 3.93 0.02 . 1 . . . . . . . . 5847 1 162 . 1 1 13 13 TYR CB C 13 37.9 0.3 . 1 . . . . . . . . 5847 1 163 . 1 1 13 13 TYR HB2 H 1 2.91 0.02 . 1 . . . . . . . . 5847 1 164 . 1 1 13 13 TYR HB3 H 1 3.05 0.02 . 1 . . . . . . . . 5847 1 165 . 1 1 13 13 TYR HD1 H 1 6.26 0.02 . 1 . . . . . . . . 5847 1 166 . 1 1 13 13 TYR HD2 H 1 6.26 0.02 . 1 . . . . . . . . 5847 1 167 . 1 1 13 13 TYR HE1 H 1 6.61 0.02 . 1 . . . . . . . . 5847 1 168 . 1 1 13 13 TYR HE2 H 1 6.61 0.02 . 1 . . . . . . . . 5847 1 169 . 1 1 13 13 TYR C C 13 177.6 0.3 . 1 . . . . . . . . 5847 1 170 . 1 1 14 14 PHE N N 15 119.0 0.2 . 1 . . . . . . . . 5847 1 171 . 1 1 14 14 PHE H H 1 8.06 0.02 . 1 . . . . . . . . 5847 1 172 . 1 1 14 14 PHE CA C 13 61.6 0.3 . 1 . . . . . . . . 5847 1 173 . 1 1 14 14 PHE HA H 1 4.22 0.02 . 1 . . . . . . . . 5847 1 174 . 1 1 14 14 PHE CB C 13 38.1 0.3 . 1 . . . . . . . . 5847 1 175 . 1 1 14 14 PHE HB2 H 1 3.09 0.02 . 1 . . . . . . . . 5847 1 176 . 1 1 14 14 PHE HB3 H 1 3.32 0.02 . 1 . . . . . . . . 5847 1 177 . 1 1 14 14 PHE HD1 H 1 7.46 0.02 . 1 . . . . . . . . 5847 1 178 . 1 1 14 14 PHE HD2 H 1 7.46 0.02 . 1 . . . . . . . . 5847 1 179 . 1 1 14 14 PHE HE1 H 1 7.42 0.02 . 1 . . . . . . . . 5847 1 180 . 1 1 14 14 PHE HE2 H 1 7.42 0.02 . 1 . . . . . . . . 5847 1 181 . 1 1 14 14 PHE HZ H 1 7.42 0.02 . 1 . . . . . . . . 5847 1 182 . 1 1 14 14 PHE C C 13 179.0 0.3 . 1 . . . . . . . . 5847 1 183 . 1 1 15 15 LYS N N 15 120.1 0.2 . 1 . . . . . . . . 5847 1 184 . 1 1 15 15 LYS H H 1 8.52 0.02 . 1 . . . . . . . . 5847 1 185 . 1 1 15 15 LYS CA C 13 58.8 0.3 . 1 . . . . . . . . 5847 1 186 . 1 1 15 15 LYS HA H 1 4.20 0.02 . 1 . . . . . . . . 5847 1 187 . 1 1 15 15 LYS CB C 13 32.3 0.3 . 1 . . . . . . . . 5847 1 188 . 1 1 15 15 LYS HB2 H 1 1.81 0.02 . 2 . . . . . . . . 5847 1 189 . 1 1 15 15 LYS HB3 H 1 1.87 0.02 . 2 . . . . . . . . 5847 1 190 . 1 1 15 15 LYS CG C 13 25.2 0.3 . 1 . . . . . . . . 5847 1 191 . 1 1 15 15 LYS HG2 H 1 1.56 0.02 . 2 . . . . . . . . 5847 1 192 . 1 1 15 15 LYS HG3 H 1 1.64 0.02 . 2 . . . . . . . . 5847 1 193 . 1 1 15 15 LYS CD C 13 28.8 0.3 . 1 . . . . . . . . 5847 1 194 . 1 1 15 15 LYS HD2 H 1 1.70 0.02 . 1 . . . . . . . . 5847 1 195 . 1 1 15 15 LYS HD3 H 1 1.70 0.02 . 1 . . . . . . . . 5847 1 196 . 1 1 15 15 LYS CE C 13 42.0 0.3 . 1 . . . . . . . . 5847 1 197 . 1 1 15 15 LYS HE2 H 1 2.99 0.02 . 1 . . . . . . . . 5847 1 198 . 1 1 15 15 LYS HE3 H 1 2.99 0.02 . 1 . . . . . . . . 5847 1 199 . 1 1 15 15 LYS C C 13 178.2 0.3 . 1 . . . . . . . . 5847 1 200 . 1 1 16 16 ALA N N 15 120.8 0.2 . 1 . . . . . . . . 5847 1 201 . 1 1 16 16 ALA H H 1 8.52 0.02 . 1 . . . . . . . . 5847 1 202 . 1 1 16 16 ALA CA C 13 55.2 0.3 . 1 . . . . . . . . 5847 1 203 . 1 1 16 16 ALA HA H 1 3.99 0.02 . 1 . . . . . . . . 5847 1 204 . 1 1 16 16 ALA HB1 H 1 1.41 0.02 . 1 . . . . . . . . 5847 1 205 . 1 1 16 16 ALA HB2 H 1 1.41 0.02 . 1 . . . . . . . . 5847 1 206 . 1 1 16 16 ALA HB3 H 1 1.41 0.02 . 1 . . . . . . . . 5847 1 207 . 1 1 16 16 ALA CB C 13 19.1 0.3 . 1 . . . . . . . . 5847 1 208 . 1 1 16 16 ALA C C 13 179.5 0.3 . 1 . . . . . . . . 5847 1 209 . 1 1 17 17 THR N N 15 110.6 0.2 . 1 . . . . . . . . 5847 1 210 . 1 1 17 17 THR H H 1 7.83 0.02 . 1 . . . . . . . . 5847 1 211 . 1 1 17 17 THR CA C 13 65.5 0.3 . 1 . . . . . . . . 5847 1 212 . 1 1 17 17 THR HA H 1 3.98 0.02 . 1 . . . . . . . . 5847 1 213 . 1 1 17 17 THR CB C 13 68.9 0.3 . 1 . . . . . . . . 5847 1 214 . 1 1 17 17 THR HB H 1 4.13 0.02 . 1 . . . . . . . . 5847 1 215 . 1 1 17 17 THR HG21 H 1 1.03 0.02 . 1 . . . . . . . . 5847 1 216 . 1 1 17 17 THR HG22 H 1 1.03 0.02 . 1 . . . . . . . . 5847 1 217 . 1 1 17 17 THR HG23 H 1 1.03 0.02 . 1 . . . . . . . . 5847 1 218 . 1 1 17 17 THR CG2 C 13 21.5 0.3 . 1 . . . . . . . . 5847 1 219 . 1 1 17 17 THR C C 13 178.3 0.3 . 1 . . . . . . . . 5847 1 220 . 1 1 18 18 GLU N N 15 124.8 0.2 . 1 . . . . . . . . 5847 1 221 . 1 1 18 18 GLU H H 1 8.12 0.02 . 1 . . . . . . . . 5847 1 222 . 1 1 18 18 GLU CA C 13 59.2 0.3 . 1 . . . . . . . . 5847 1 223 . 1 1 18 18 GLU HA H 1 4.07 0.02 . 1 . . . . . . . . 5847 1 224 . 1 1 18 18 GLU CB C 13 29.7 0.3 . 1 . . . . . . . . 5847 1 225 . 1 1 18 18 GLU HB2 H 1 2.17 0.02 . 2 . . . . . . . . 5847 1 226 . 1 1 18 18 GLU HB3 H 1 2.25 0.02 . 2 . . . . . . . . 5847 1 227 . 1 1 18 18 GLU CG C 13 36.2 0.3 . 1 . . . . . . . . 5847 1 228 . 1 1 18 18 GLU HG2 H 1 2.28 0.02 . 2 . . . . . . . . 5847 1 229 . 1 1 18 18 GLU HG3 H 1 2.39 0.02 . 2 . . . . . . . . 5847 1 230 . 1 1 18 18 GLU C C 13 178.1 0.3 . 1 . . . . . . . . 5847 1 231 . 1 1 19 19 MET N N 15 114.3 0.2 . 1 . . . . . . . . 5847 1 232 . 1 1 19 19 MET H H 1 7.82 0.02 . 1 . . . . . . . . 5847 1 233 . 1 1 19 19 MET CA C 13 55.5 0.3 . 1 . . . . . . . . 5847 1 234 . 1 1 19 19 MET HA H 1 4.42 0.02 . 1 . . . . . . . . 5847 1 235 . 1 1 19 19 MET CB C 13 32.9 0.3 . 1 . . . . . . . . 5847 1 236 . 1 1 19 19 MET HB2 H 1 2.04 0.02 . 2 . . . . . . . . 5847 1 237 . 1 1 19 19 MET HB3 H 1 2.22 0.02 . 2 . . . . . . . . 5847 1 238 . 1 1 19 19 MET CG C 13 32.5 0.3 . 1 . . . . . . . . 5847 1 239 . 1 1 19 19 MET HG2 H 1 2.70 0.02 . 1 . . . . . . . . 5847 1 240 . 1 1 19 19 MET HG3 H 1 2.70 0.02 . 1 . . . . . . . . 5847 1 241 . 1 1 19 19 MET HE1 H 1 2.04 0.02 . 1 . . . . . . . . 5847 1 242 . 1 1 19 19 MET HE2 H 1 2.04 0.02 . 1 . . . . . . . . 5847 1 243 . 1 1 19 19 MET HE3 H 1 2.04 0.02 . 1 . . . . . . . . 5847 1 244 . 1 1 19 19 MET CE C 13 17.1 0.3 . 1 . . . . . . . . 5847 1 245 . 1 1 19 19 MET C C 13 175.1 0.3 . 1 . . . . . . . . 5847 1 246 . 1 1 20 20 ASN N N 15 116.0 0.2 . 1 . . . . . . . . 5847 1 247 . 1 1 20 20 ASN H H 1 7.91 0.02 . 1 . . . . . . . . 5847 1 248 . 1 1 20 20 ASN CA C 13 54.1 0.3 . 1 . . . . . . . . 5847 1 249 . 1 1 20 20 ASN HA H 1 4.41 0.02 . 1 . . . . . . . . 5847 1 250 . 1 1 20 20 ASN CB C 13 37.0 0.3 . 1 . . . . . . . . 5847 1 251 . 1 1 20 20 ASN HB2 H 1 2.70 0.02 . 2 . . . . . . . . 5847 1 252 . 1 1 20 20 ASN HB3 H 1 3.11 0.02 . 2 . . . . . . . . 5847 1 253 . 1 1 20 20 ASN CG C 13 178.3 0.3 . 1 . . . . . . . . 5847 1 254 . 1 1 20 20 ASN ND2 N 15 112.3 0.2 . 1 . . . . . . . . 5847 1 255 . 1 1 20 20 ASN HD21 H 1 6.81 0.02 . 2 . . . . . . . . 5847 1 256 . 1 1 20 20 ASN HD22 H 1 7.53 0.02 . 2 . . . . . . . . 5847 1 257 . 1 1 20 20 ASN C C 13 175.3 0.3 . 1 . . . . . . . . 5847 1 258 . 1 1 21 21 LEU N N 15 116.8 0.2 . 1 . . . . . . . . 5847 1 259 . 1 1 21 21 LEU H H 1 7.74 0.02 . 1 . . . . . . . . 5847 1 260 . 1 1 21 21 LEU CA C 13 55.2 0.3 . 1 . . . . . . . . 5847 1 261 . 1 1 21 21 LEU HA H 1 4.26 0.02 . 1 . . . . . . . . 5847 1 262 . 1 1 21 21 LEU CB C 13 42.0 0.3 . 1 . . . . . . . . 5847 1 263 . 1 1 21 21 LEU HB2 H 1 1.62 0.02 . 1 . . . . . . . . 5847 1 264 . 1 1 21 21 LEU HB3 H 1 1.62 0.02 . 1 . . . . . . . . 5847 1 265 . 1 1 21 21 LEU CG C 13 27.6 0.3 . 1 . . . . . . . . 5847 1 266 . 1 1 21 21 LEU HG H 1 1.88 0.02 . 1 . . . . . . . . 5847 1 267 . 1 1 21 21 LEU HD11 H 1 0.86 0.02 . 2 . . . . . . . . 5847 1 268 . 1 1 21 21 LEU HD12 H 1 0.86 0.02 . 2 . . . . . . . . 5847 1 269 . 1 1 21 21 LEU HD13 H 1 0.86 0.02 . 2 . . . . . . . . 5847 1 270 . 1 1 21 21 LEU HD21 H 1 0.80 0.02 . 2 . . . . . . . . 5847 1 271 . 1 1 21 21 LEU HD22 H 1 0.80 0.02 . 2 . . . . . . . . 5847 1 272 . 1 1 21 21 LEU HD23 H 1 0.80 0.02 . 2 . . . . . . . . 5847 1 273 . 1 1 21 21 LEU CD1 C 13 25.2 0.3 . 2 . . . . . . . . 5847 1 274 . 1 1 21 21 LEU CD2 C 13 23.0 0.3 . 2 . . . . . . . . 5847 1 275 . 1 1 21 21 LEU C C 13 175.4 0.3 . 1 . . . . . . . . 5847 1 276 . 1 1 22 22 ASN N N 15 117.0 0.2 . 1 . . . . . . . . 5847 1 277 . 1 1 22 22 ASN H H 1 8.32 0.02 . 1 . . . . . . . . 5847 1 278 . 1 1 22 22 ASN CA C 13 54.6 0.3 . 1 . . . . . . . . 5847 1 279 . 1 1 22 22 ASN HA H 1 4.41 0.02 . 1 . . . . . . . . 5847 1 280 . 1 1 22 22 ASN CB C 13 40.3 0.3 . 1 . . . . . . . . 5847 1 281 . 1 1 22 22 ASN HB2 H 1 2.68 0.02 . 2 . . . . . . . . 5847 1 282 . 1 1 22 22 ASN HB3 H 1 3.00 0.02 . 2 . . . . . . . . 5847 1 283 . 1 1 22 22 ASN CG C 13 176.1 0.3 . 1 . . . . . . . . 5847 1 284 . 1 1 22 22 ASN ND2 N 15 113.6 0.2 . 1 . . . . . . . . 5847 1 285 . 1 1 22 22 ASN HD21 H 1 7.08 0.02 . 2 . . . . . . . . 5847 1 286 . 1 1 22 22 ASN HD22 H 1 7.96 0.02 . 2 . . . . . . . . 5847 1 287 . 1 1 22 22 ASN C C 13 176.6 0.3 . 1 . . . . . . . . 5847 1 288 . 1 1 23 23 ARG N N 15 124.8 0.2 . 1 . . . . . . . . 5847 1 289 . 1 1 23 23 ARG H H 1 8.91 0.02 . 1 . . . . . . . . 5847 1 290 . 1 1 23 23 ARG CA C 13 58.8 0.3 . 1 . . . . . . . . 5847 1 291 . 1 1 23 23 ARG HA H 1 3.98 0.02 . 1 . . . . . . . . 5847 1 292 . 1 1 23 23 ARG CB C 13 29.4 0.3 . 1 . . . . . . . . 5847 1 293 . 1 1 23 23 ARG HB2 H 1 1.96 0.02 . 2 . . . . . . . . 5847 1 294 . 1 1 23 23 ARG HB3 H 1 2.02 0.02 . 2 . . . . . . . . 5847 1 295 . 1 1 23 23 ARG CG C 13 26.4 0.3 . 1 . . . . . . . . 5847 1 296 . 1 1 23 23 ARG HG2 H 1 1.77 0.02 . 2 . . . . . . . . 5847 1 297 . 1 1 23 23 ARG HG3 H 1 1.83 0.02 . 2 . . . . . . . . 5847 1 298 . 1 1 23 23 ARG CD C 13 42.5 0.3 . 1 . . . . . . . . 5847 1 299 . 1 1 23 23 ARG HD2 H 1 3.26 0.02 . 1 . . . . . . . . 5847 1 300 . 1 1 23 23 ARG HD3 H 1 3.26 0.02 . 1 . . . . . . . . 5847 1 301 . 1 1 23 23 ARG NE N 15 105.8 0.2 . 1 . . . . . . . . 5847 1 302 . 1 1 23 23 ARG HE H 1 7.31 0.02 . 1 . . . . . . . . 5847 1 303 . 1 1 23 23 ARG CZ C 13 159.9 0.3 . 1 . . . . . . . . 5847 1 304 . 1 1 23 23 ARG C C 13 177.2 0.3 . 1 . . . . . . . . 5847 1 305 . 1 1 24 24 ASP N N 15 118.7 0.2 . 1 . . . . . . . . 5847 1 306 . 1 1 24 24 ASP H H 1 8.67 0.02 . 1 . . . . . . . . 5847 1 307 . 1 1 24 24 ASP CA C 13 57.4 0.3 . 1 . . . . . . . . 5847 1 308 . 1 1 24 24 ASP HA H 1 4.40 0.02 . 1 . . . . . . . . 5847 1 309 . 1 1 24 24 ASP CB C 13 39.8 0.3 . 1 . . . . . . . . 5847 1 310 . 1 1 24 24 ASP HB2 H 1 2.56 0.02 . 2 . . . . . . . . 5847 1 311 . 1 1 24 24 ASP HB3 H 1 2.66 0.02 . 2 . . . . . . . . 5847 1 312 . 1 1 24 24 ASP C C 13 178.5 0.3 . 1 . . . . . . . . 5847 1 313 . 1 1 25 25 PHE N N 15 119.9 0.2 . 1 . . . . . . . . 5847 1 314 . 1 1 25 25 PHE H H 1 7.84 0.02 . 1 . . . . . . . . 5847 1 315 . 1 1 25 25 PHE CA C 13 60.3 0.3 . 1 . . . . . . . . 5847 1 316 . 1 1 25 25 PHE HA H 1 4.42 0.02 . 1 . . . . . . . . 5847 1 317 . 1 1 25 25 PHE CB C 13 39.6 0.3 . 1 . . . . . . . . 5847 1 318 . 1 1 25 25 PHE HB2 H 1 3.26 0.02 . 1 . . . . . . . . 5847 1 319 . 1 1 25 25 PHE HB3 H 1 3.14 0.02 . 1 . . . . . . . . 5847 1 320 . 1 1 25 25 PHE HD1 H 1 7.17 0.02 . 1 . . . . . . . . 5847 1 321 . 1 1 25 25 PHE HD2 H 1 7.17 0.02 . 1 . . . . . . . . 5847 1 322 . 1 1 25 25 PHE HE1 H 1 7.45 0.02 . 1 . . . . . . . . 5847 1 323 . 1 1 25 25 PHE HE2 H 1 7.45 0.02 . 1 . . . . . . . . 5847 1 324 . 1 1 25 25 PHE HZ H 1 7.17 0.02 . 1 . . . . . . . . 5847 1 325 . 1 1 25 25 PHE C C 13 177.2 0.3 . 1 . . . . . . . . 5847 1 326 . 1 1 26 26 ILE N N 15 118.7 0.2 . 1 . . . . . . . . 5847 1 327 . 1 1 26 26 ILE H H 1 7.88 0.02 . 1 . . . . . . . . 5847 1 328 . 1 1 26 26 ILE CA C 13 65.7 0.3 . 1 . . . . . . . . 5847 1 329 . 1 1 26 26 ILE HA H 1 3.40 0.02 . 1 . . . . . . . . 5847 1 330 . 1 1 26 26 ILE CB C 13 37.3 0.3 . 1 . . . . . . . . 5847 1 331 . 1 1 26 26 ILE HB H 1 1.91 0.02 . 1 . . . . . . . . 5847 1 332 . 1 1 26 26 ILE HG21 H 1 0.94 0.02 . 1 . . . . . . . . 5847 1 333 . 1 1 26 26 ILE HG22 H 1 0.94 0.02 . 1 . . . . . . . . 5847 1 334 . 1 1 26 26 ILE HG23 H 1 0.94 0.02 . 1 . . . . . . . . 5847 1 335 . 1 1 26 26 ILE CG2 C 13 18.3 0.3 . 1 . . . . . . . . 5847 1 336 . 1 1 26 26 ILE CG1 C 13 29.8 0.3 . 1 . . . . . . . . 5847 1 337 . 1 1 26 26 ILE HG12 H 1 0.88 0.02 . 2 . . . . . . . . 5847 1 338 . 1 1 26 26 ILE HG13 H 1 1.67 0.02 . 2 . . . . . . . . 5847 1 339 . 1 1 26 26 ILE HD11 H 1 0.73 0.02 . 1 . . . . . . . . 5847 1 340 . 1 1 26 26 ILE HD12 H 1 0.73 0.02 . 1 . . . . . . . . 5847 1 341 . 1 1 26 26 ILE HD13 H 1 0.73 0.02 . 1 . . . . . . . . 5847 1 342 . 1 1 26 26 ILE CD1 C 13 13.0 0.3 . 1 . . . . . . . . 5847 1 343 . 1 1 26 26 ILE C C 13 178.2 0.3 . 1 . . . . . . . . 5847 1 344 . 1 1 27 27 GLU N N 15 119.8 0.2 . 1 . . . . . . . . 5847 1 345 . 1 1 27 27 GLU H H 1 8.69 0.02 . 1 . . . . . . . . 5847 1 346 . 1 1 27 27 GLU CA C 13 59.7 0.3 . 1 . . . . . . . . 5847 1 347 . 1 1 27 27 GLU HA H 1 3.98 0.02 . 1 . . . . . . . . 5847 1 348 . 1 1 27 27 GLU CB C 13 29.6 0.3 . 1 . . . . . . . . 5847 1 349 . 1 1 27 27 GLU HB2 H 1 2.14 0.02 . 2 . . . . . . . . 5847 1 350 . 1 1 27 27 GLU HB3 H 1 2.04 0.02 . 2 . . . . . . . . 5847 1 351 . 1 1 27 27 GLU CG C 13 36.8 0.3 . 1 . . . . . . . . 5847 1 352 . 1 1 27 27 GLU HG2 H 1 2.25 0.02 . 2 . . . . . . . . 5847 1 353 . 1 1 27 27 GLU HG3 H 1 2.42 0.02 . 2 . . . . . . . . 5847 1 354 . 1 1 27 27 GLU C C 13 178.1 0.3 . 1 . . . . . . . . 5847 1 355 . 1 1 28 28 LEU N N 15 118.0 0.2 . 1 . . . . . . . . 5847 1 356 . 1 1 28 28 LEU H H 1 7.30 0.02 . 1 . . . . . . . . 5847 1 357 . 1 1 28 28 LEU CA C 13 58.2 0.3 . 1 . . . . . . . . 5847 1 358 . 1 1 28 28 LEU HA H 1 4.07 0.02 . 1 . . . . . . . . 5847 1 359 . 1 1 28 28 LEU CB C 13 41.9 0.3 . 1 . . . . . . . . 5847 1 360 . 1 1 28 28 LEU HB2 H 1 1.58 0.02 . 2 . . . . . . . . 5847 1 361 . 1 1 28 28 LEU HB3 H 1 1.96 0.02 . 2 . . . . . . . . 5847 1 362 . 1 1 28 28 LEU CG C 13 26.7 0.3 . 1 . . . . . . . . 5847 1 363 . 1 1 28 28 LEU HG H 1 1.96 0.02 . 1 . . . . . . . . 5847 1 364 . 1 1 28 28 LEU HD11 H 1 0.86 0.02 . 2 . . . . . . . . 5847 1 365 . 1 1 28 28 LEU HD12 H 1 0.86 0.02 . 2 . . . . . . . . 5847 1 366 . 1 1 28 28 LEU HD13 H 1 0.86 0.02 . 2 . . . . . . . . 5847 1 367 . 1 1 28 28 LEU HD21 H 1 0.92 0.02 . 2 . . . . . . . . 5847 1 368 . 1 1 28 28 LEU HD22 H 1 0.92 0.02 . 2 . . . . . . . . 5847 1 369 . 1 1 28 28 LEU HD23 H 1 0.92 0.02 . 2 . . . . . . . . 5847 1 370 . 1 1 28 28 LEU CD1 C 13 23.7 0.3 . 2 . . . . . . . . 5847 1 371 . 1 1 28 28 LEU CD2 C 13 26.2 0.3 . 2 . . . . . . . . 5847 1 372 . 1 1 28 28 LEU C C 13 180.3 0.3 . 1 . . . . . . . . 5847 1 373 . 1 1 29 29 ILE N N 15 119.6 0.2 . 1 . . . . . . . . 5847 1 374 . 1 1 29 29 ILE H H 1 7.44 0.02 . 1 . . . . . . . . 5847 1 375 . 1 1 29 29 ILE CA C 13 65.3 0.3 . 1 . . . . . . . . 5847 1 376 . 1 1 29 29 ILE HA H 1 3.59 0.02 . 1 . . . . . . . . 5847 1 377 . 1 1 29 29 ILE CB C 13 38.4 0.3 . 1 . . . . . . . . 5847 1 378 . 1 1 29 29 ILE HB H 1 2.05 0.02 . 1 . . . . . . . . 5847 1 379 . 1 1 29 29 ILE HG21 H 1 0.95 0.02 . 1 . . . . . . . . 5847 1 380 . 1 1 29 29 ILE HG22 H 1 0.95 0.02 . 1 . . . . . . . . 5847 1 381 . 1 1 29 29 ILE HG23 H 1 0.95 0.02 . 1 . . . . . . . . 5847 1 382 . 1 1 29 29 ILE CG2 C 13 18.6 0.3 . 1 . . . . . . . . 5847 1 383 . 1 1 29 29 ILE CG1 C 13 28.0 0.3 . 1 . . . . . . . . 5847 1 384 . 1 1 29 29 ILE HG12 H 1 0.75 0.02 . 2 . . . . . . . . 5847 1 385 . 1 1 29 29 ILE HG13 H 1 1.66 0.02 . 2 . . . . . . . . 5847 1 386 . 1 1 29 29 ILE HD11 H 1 0.56 0.02 . 1 . . . . . . . . 5847 1 387 . 1 1 29 29 ILE HD12 H 1 0.56 0.02 . 1 . . . . . . . . 5847 1 388 . 1 1 29 29 ILE HD13 H 1 0.56 0.02 . 1 . . . . . . . . 5847 1 389 . 1 1 29 29 ILE CD1 C 13 13.8 0.3 . 1 . . . . . . . . 5847 1 390 . 1 1 29 29 ILE C C 13 178.3 0.3 . 1 . . . . . . . . 5847 1 391 . 1 1 30 30 GLU N N 15 120.3 0.2 . 1 . . . . . . . . 5847 1 392 . 1 1 30 30 GLU H H 1 8.93 0.02 . 1 . . . . . . . . 5847 1 393 . 1 1 30 30 GLU CA C 13 59.8 0.3 . 1 . . . . . . . . 5847 1 394 . 1 1 30 30 GLU HA H 1 3.45 0.02 . 1 . . . . . . . . 5847 1 395 . 1 1 30 30 GLU CB C 13 30.4 0.3 . 1 . . . . . . . . 5847 1 396 . 1 1 30 30 GLU HB2 H 1 2.25 0.02 . 1 . . . . . . . . 5847 1 397 . 1 1 30 30 GLU HB3 H 1 2.02 0.02 . 1 . . . . . . . . 5847 1 398 . 1 1 30 30 GLU CG C 13 37.5 0.3 . 1 . . . . . . . . 5847 1 399 . 1 1 30 30 GLU HG2 H 1 2.00 0.02 . 1 . . . . . . . . 5847 1 400 . 1 1 30 30 GLU HG3 H 1 2.29 0.02 . 1 . . . . . . . . 5847 1 401 . 1 1 30 30 GLU C C 13 178.6 0.3 . 1 . . . . . . . . 5847 1 402 . 1 1 31 31 ASN N N 15 116.7 0.2 . 1 . . . . . . . . 5847 1 403 . 1 1 31 31 ASN H H 1 8.78 0.02 . 1 . . . . . . . . 5847 1 404 . 1 1 31 31 ASN CA C 13 55.9 0.3 . 1 . . . . . . . . 5847 1 405 . 1 1 31 31 ASN HA H 1 4.42 0.02 . 1 . . . . . . . . 5847 1 406 . 1 1 31 31 ASN CB C 13 37.8 0.3 . 1 . . . . . . . . 5847 1 407 . 1 1 31 31 ASN HB2 H 1 2.99 0.02 . 1 . . . . . . . . 5847 1 408 . 1 1 31 31 ASN HB3 H 1 2.80 0.02 . 1 . . . . . . . . 5847 1 409 . 1 1 31 31 ASN CG C 13 175.8 0.3 . 1 . . . . . . . . 5847 1 410 . 1 1 31 31 ASN ND2 N 15 111.2 0.2 . 1 . . . . . . . . 5847 1 411 . 1 1 31 31 ASN HD21 H 1 7.10 0.02 . 2 . . . . . . . . 5847 1 412 . 1 1 31 31 ASN HD22 H 1 7.62 0.02 . 2 . . . . . . . . 5847 1 413 . 1 1 31 31 ASN C C 13 178.1 0.3 . 1 . . . . . . . . 5847 1 414 . 1 1 32 32 GLU N N 15 123.3 0.2 . 1 . . . . . . . . 5847 1 415 . 1 1 32 32 GLU H H 1 7.44 0.02 . 1 . . . . . . . . 5847 1 416 . 1 1 32 32 GLU CA C 13 58.0 0.3 . 1 . . . . . . . . 5847 1 417 . 1 1 32 32 GLU HA H 1 4.51 0.02 . 1 . . . . . . . . 5847 1 418 . 1 1 32 32 GLU CB C 13 28.1 0.3 . 1 . . . . . . . . 5847 1 419 . 1 1 32 32 GLU HB2 H 1 2.06 0.02 . 1 . . . . . . . . 5847 1 420 . 1 1 32 32 GLU HB3 H 1 2.06 0.02 . 1 . . . . . . . . 5847 1 421 . 1 1 32 32 GLU CG C 13 35.4 0.3 . 1 . . . . . . . . 5847 1 422 . 1 1 32 32 GLU HG2 H 1 2.12 0.02 . 2 . . . . . . . . 5847 1 423 . 1 1 32 32 GLU HG3 H 1 2.31 0.02 . 2 . . . . . . . . 5847 1 424 . 1 1 32 32 GLU C C 13 177.6 0.3 . 1 . . . . . . . . 5847 1 425 . 1 1 33 33 ILE N N 15 121.6 0.2 . 1 . . . . . . . . 5847 1 426 . 1 1 33 33 ILE H H 1 8.18 0.02 . 1 . . . . . . . . 5847 1 427 . 1 1 33 33 ILE CA C 13 66.3 0.3 . 1 . . . . . . . . 5847 1 428 . 1 1 33 33 ILE HA H 1 3.29 0.02 . 1 . . . . . . . . 5847 1 429 . 1 1 33 33 ILE CB C 13 37.5 0.3 . 1 . . . . . . . . 5847 1 430 . 1 1 33 33 ILE HB H 1 1.89 0.02 . 1 . . . . . . . . 5847 1 431 . 1 1 33 33 ILE HG21 H 1 0.46 0.02 . 1 . . . . . . . . 5847 1 432 . 1 1 33 33 ILE HG22 H 1 0.46 0.02 . 1 . . . . . . . . 5847 1 433 . 1 1 33 33 ILE HG23 H 1 0.46 0.02 . 1 . . . . . . . . 5847 1 434 . 1 1 33 33 ILE CG2 C 13 17.5 0.3 . 1 . . . . . . . . 5847 1 435 . 1 1 33 33 ILE CG1 C 13 30.8 0.3 . 1 . . . . . . . . 5847 1 436 . 1 1 33 33 ILE HG12 H 1 0.55 0.02 . 2 . . . . . . . . 5847 1 437 . 1 1 33 33 ILE HG13 H 1 1.65 0.02 . 2 . . . . . . . . 5847 1 438 . 1 1 33 33 ILE HD11 H 1 0.34 0.02 . 1 . . . . . . . . 5847 1 439 . 1 1 33 33 ILE HD12 H 1 0.34 0.02 . 1 . . . . . . . . 5847 1 440 . 1 1 33 33 ILE HD13 H 1 0.34 0.02 . 1 . . . . . . . . 5847 1 441 . 1 1 33 33 ILE CD1 C 13 14.6 0.3 . 1 . . . . . . . . 5847 1 442 . 1 1 33 33 ILE C C 13 178.6 0.3 . 1 . . . . . . . . 5847 1 443 . 1 1 34 34 LYS N N 15 118.7 0.2 . 1 . . . . . . . . 5847 1 444 . 1 1 34 34 LYS H H 1 8.34 0.02 . 1 . . . . . . . . 5847 1 445 . 1 1 34 34 LYS CA C 13 59.9 0.3 . 1 . . . . . . . . 5847 1 446 . 1 1 34 34 LYS HA H 1 3.95 0.02 . 1 . . . . . . . . 5847 1 447 . 1 1 34 34 LYS CB C 13 32.3 0.3 . 1 . . . . . . . . 5847 1 448 . 1 1 34 34 LYS HB2 H 1 1.86 0.02 . 2 . . . . . . . . 5847 1 449 . 1 1 34 34 LYS HB3 H 1 1.93 0.02 . 2 . . . . . . . . 5847 1 450 . 1 1 34 34 LYS CG C 13 26.3 0.3 . 1 . . . . . . . . 5847 1 451 . 1 1 34 34 LYS HG2 H 1 1.38 0.02 . 2 . . . . . . . . 5847 1 452 . 1 1 34 34 LYS HG3 H 1 1.59 0.02 . 2 . . . . . . . . 5847 1 453 . 1 1 34 34 LYS CD C 13 29.7 0.3 . 1 . . . . . . . . 5847 1 454 . 1 1 34 34 LYS HD2 H 1 1.69 0.02 . 1 . . . . . . . . 5847 1 455 . 1 1 34 34 LYS HD3 H 1 1.69 0.02 . 1 . . . . . . . . 5847 1 456 . 1 1 34 34 LYS CE C 13 42.2 0.3 . 1 . . . . . . . . 5847 1 457 . 1 1 34 34 LYS HE2 H 1 2.88 0.02 . 1 . . . . . . . . 5847 1 458 . 1 1 34 34 LYS HE3 H 1 2.88 0.02 . 1 . . . . . . . . 5847 1 459 . 1 1 34 34 LYS C C 13 180.6 0.3 . 1 . . . . . . . . 5847 1 460 . 1 1 35 35 ARG N N 15 123.5 0.2 . 1 . . . . . . . . 5847 1 461 . 1 1 35 35 ARG H H 1 8.21 0.02 . 1 . . . . . . . . 5847 1 462 . 1 1 35 35 ARG CA C 13 59.3 0.3 . 1 . . . . . . . . 5847 1 463 . 1 1 35 35 ARG HA H 1 4.01 0.02 . 1 . . . . . . . . 5847 1 464 . 1 1 35 35 ARG CB C 13 30.3 0.3 . 1 . . . . . . . . 5847 1 465 . 1 1 35 35 ARG HB2 H 1 2.03 0.02 . 1 . . . . . . . . 5847 1 466 . 1 1 35 35 ARG HB3 H 1 2.03 0.02 . 1 . . . . . . . . 5847 1 467 . 1 1 35 35 ARG CG C 13 27.3 0.3 . 1 . . . . . . . . 5847 1 468 . 1 1 35 35 ARG HG2 H 1 1.70 0.02 . 1 . . . . . . . . 5847 1 469 . 1 1 35 35 ARG HG3 H 1 1.70 0.02 . 1 . . . . . . . . 5847 1 470 . 1 1 35 35 ARG CD C 13 42.5 0.3 . 1 . . . . . . . . 5847 1 471 . 1 1 35 35 ARG HD2 H 1 3.05 0.02 . 2 . . . . . . . . 5847 1 472 . 1 1 35 35 ARG HD3 H 1 3.41 0.02 . 2 . . . . . . . . 5847 1 473 . 1 1 35 35 ARG C C 13 178.4 0.3 . 1 . . . . . . . . 5847 1 474 . 1 1 36 36 ARG N N 15 115.7 0.2 . 1 . . . . . . . . 5847 1 475 . 1 1 36 36 ARG H H 1 7.38 0.02 . 1 . . . . . . . . 5847 1 476 . 1 1 36 36 ARG CA C 13 56.2 0.3 . 1 . . . . . . . . 5847 1 477 . 1 1 36 36 ARG HA H 1 4.28 0.02 . 1 . . . . . . . . 5847 1 478 . 1 1 36 36 ARG CB C 13 31.3 0.3 . 1 . . . . . . . . 5847 1 479 . 1 1 36 36 ARG HB2 H 1 1.61 0.02 . 1 . . . . . . . . 5847 1 480 . 1 1 36 36 ARG HB3 H 1 2.12 0.02 . 1 . . . . . . . . 5847 1 481 . 1 1 36 36 ARG CG C 13 27.2 0.3 . 1 . . . . . . . . 5847 1 482 . 1 1 36 36 ARG HG2 H 1 1.63 0.02 . 2 . . . . . . . . 5847 1 483 . 1 1 36 36 ARG HG3 H 1 1.92 0.02 . 2 . . . . . . . . 5847 1 484 . 1 1 36 36 ARG CD C 13 44.0 0.3 . 1 . . . . . . . . 5847 1 485 . 1 1 36 36 ARG HD2 H 1 2.58 0.02 . 2 . . . . . . . . 5847 1 486 . 1 1 36 36 ARG HD3 H 1 3.48 0.02 . 2 . . . . . . . . 5847 1 487 . 1 1 36 36 ARG NE N 15 107.5 0.2 . 1 . . . . . . . . 5847 1 488 . 1 1 36 36 ARG HE H 1 8.30 0.02 . 1 . . . . . . . . 5847 1 489 . 1 1 36 36 ARG CZ C 13 159.7 0.3 . 1 . . . . . . . . 5847 1 490 . 1 1 36 36 ARG C C 13 175.1 0.3 . 1 . . . . . . . . 5847 1 491 . 1 1 37 37 SER N N 15 111.7 0.2 . 1 . . . . . . . . 5847 1 492 . 1 1 37 37 SER H H 1 8.08 0.02 . 1 . . . . . . . . 5847 1 493 . 1 1 37 37 SER CA C 13 59.3 0.3 . 1 . . . . . . . . 5847 1 494 . 1 1 37 37 SER HA H 1 4.34 0.02 . 1 . . . . . . . . 5847 1 495 . 1 1 37 37 SER CB C 13 61.3 0.3 . 1 . . . . . . . . 5847 1 496 . 1 1 37 37 SER HB2 H 1 4.17 0.02 . 2 . . . . . . . . 5847 1 497 . 1 1 37 37 SER HB3 H 1 4.26 0.02 . 2 . . . . . . . . 5847 1 498 . 1 1 37 37 SER C C 13 174.9 0.3 . 1 . . . . . . . . 5847 1 499 . 1 1 38 38 LEU N N 15 117.0 0.2 . 1 . . . . . . . . 5847 1 500 . 1 1 38 38 LEU H H 1 7.70 0.02 . 1 . . . . . . . . 5847 1 501 . 1 1 38 38 LEU CA C 13 53.6 0.3 . 1 . . . . . . . . 5847 1 502 . 1 1 38 38 LEU HA H 1 4.65 0.02 . 1 . . . . . . . . 5847 1 503 . 1 1 38 38 LEU CB C 13 42.6 0.3 . 1 . . . . . . . . 5847 1 504 . 1 1 38 38 LEU HB2 H 1 1.60 0.02 . 1 . . . . . . . . 5847 1 505 . 1 1 38 38 LEU HB3 H 1 1.60 0.02 . 1 . . . . . . . . 5847 1 506 . 1 1 38 38 LEU CG C 13 25.7 0.3 . 1 . . . . . . . . 5847 1 507 . 1 1 38 38 LEU HG H 1 1.55 0.02 . 1 . . . . . . . . 5847 1 508 . 1 1 38 38 LEU HD11 H 1 0.88 0.02 . 1 . . . . . . . . 5847 1 509 . 1 1 38 38 LEU HD12 H 1 0.88 0.02 . 1 . . . . . . . . 5847 1 510 . 1 1 38 38 LEU HD13 H 1 0.88 0.02 . 1 . . . . . . . . 5847 1 511 . 1 1 38 38 LEU HD21 H 1 0.82 0.02 . 1 . . . . . . . . 5847 1 512 . 1 1 38 38 LEU HD22 H 1 0.82 0.02 . 1 . . . . . . . . 5847 1 513 . 1 1 38 38 LEU HD23 H 1 0.82 0.02 . 1 . . . . . . . . 5847 1 514 . 1 1 38 38 LEU CD1 C 13 22.0 0.3 . 1 . . . . . . . . 5847 1 515 . 1 1 38 38 LEU CD2 C 13 25.7 0.3 . 1 . . . . . . . . 5847 1 516 . 1 1 38 38 LEU C C 13 177.4 0.3 . 1 . . . . . . . . 5847 1 517 . 1 1 39 39 GLY N N 15 107.6 0.2 . 1 . . . . . . . . 5847 1 518 . 1 1 39 39 GLY H H 1 8.56 0.02 . 1 . . . . . . . . 5847 1 519 . 1 1 39 39 GLY CA C 13 47.1 0.3 . 1 . . . . . . . . 5847 1 520 . 1 1 39 39 GLY HA2 H 1 3.92 0.02 . 1 . . . . . . . . 5847 1 521 . 1 1 39 39 GLY HA3 H 1 3.41 0.02 . 1 . . . . . . . . 5847 1 522 . 1 1 40 40 HIS CA C 13 57.7 0.3 . 1 . . . . . . . . 5847 1 523 . 1 1 40 40 HIS HA H 1 4.49 0.02 . 1 . . . . . . . . 5847 1 524 . 1 1 40 40 HIS CB C 13 29.3 0.3 . 1 . . . . . . . . 5847 1 525 . 1 1 40 40 HIS HB2 H 1 3.06 0.02 . 2 . . . . . . . . 5847 1 526 . 1 1 40 40 HIS HB3 H 1 3.17 0.02 . 2 . . . . . . . . 5847 1 527 . 1 1 40 40 HIS HD2 H 1 7.05 0.02 . 1 . . . . . . . . 5847 1 528 . 1 1 40 40 HIS HE1 H 1 7.98 0.02 . 1 . . . . . . . . 5847 1 529 . 1 1 40 40 HIS C C 13 176.8 0.3 . 1 . . . . . . . . 5847 1 530 . 1 1 41 41 ILE N N 15 120.4 0.2 . 1 . . . . . . . . 5847 1 531 . 1 1 41 41 ILE H H 1 7.35 0.02 . 1 . . . . . . . . 5847 1 532 . 1 1 41 41 ILE CA C 13 62.2 0.3 . 1 . . . . . . . . 5847 1 533 . 1 1 41 41 ILE HA H 1 3.91 0.02 . 1 . . . . . . . . 5847 1 534 . 1 1 41 41 ILE CB C 13 37.9 0.3 . 1 . . . . . . . . 5847 1 535 . 1 1 41 41 ILE HB H 1 1.84 0.02 . 1 . . . . . . . . 5847 1 536 . 1 1 41 41 ILE HG21 H 1 0.92 0.02 . 1 . . . . . . . . 5847 1 537 . 1 1 41 41 ILE HG22 H 1 0.92 0.02 . 1 . . . . . . . . 5847 1 538 . 1 1 41 41 ILE HG23 H 1 0.92 0.02 . 1 . . . . . . . . 5847 1 539 . 1 1 41 41 ILE CG2 C 13 18.1 0.3 . 1 . . . . . . . . 5847 1 540 . 1 1 41 41 ILE CG1 C 13 27.8 0.3 . 1 . . . . . . . . 5847 1 541 . 1 1 41 41 ILE HG12 H 1 0.97 0.02 . 2 . . . . . . . . 5847 1 542 . 1 1 41 41 ILE HG13 H 1 1.07 0.02 . 2 . . . . . . . . 5847 1 543 . 1 1 41 41 ILE HD11 H 1 0.79 0.02 . 1 . . . . . . . . 5847 1 544 . 1 1 41 41 ILE HD12 H 1 0.79 0.02 . 1 . . . . . . . . 5847 1 545 . 1 1 41 41 ILE HD13 H 1 0.79 0.02 . 1 . . . . . . . . 5847 1 546 . 1 1 41 41 ILE CD1 C 13 12.5 0.3 . 1 . . . . . . . . 5847 1 547 . 1 1 41 41 ILE C C 13 174.3 0.3 . 1 . . . . . . . . 5847 1 548 . 1 1 42 42 ILE N N 15 124.1 0.2 . 1 . . . . . . . . 5847 1 549 . 1 1 42 42 ILE H H 1 8.65 0.02 . 1 . . . . . . . . 5847 1 550 . 1 1 42 42 ILE CA C 13 61.2 0.3 . 1 . . . . . . . . 5847 1 551 . 1 1 42 42 ILE HA H 1 4.32 0.02 . 1 . . . . . . . . 5847 1 552 . 1 1 42 42 ILE CB C 13 37.8 0.3 . 1 . . . . . . . . 5847 1 553 . 1 1 42 42 ILE HB H 1 1.84 0.02 . 1 . . . . . . . . 5847 1 554 . 1 1 42 42 ILE HG21 H 1 0.55 0.02 . 1 . . . . . . . . 5847 1 555 . 1 1 42 42 ILE HG22 H 1 0.55 0.02 . 1 . . . . . . . . 5847 1 556 . 1 1 42 42 ILE HG23 H 1 0.55 0.02 . 1 . . . . . . . . 5847 1 557 . 1 1 42 42 ILE CG2 C 13 17.9 0.3 . 1 . . . . . . . . 5847 1 558 . 1 1 42 42 ILE CG1 C 13 27.3 0.3 . 1 . . . . . . . . 5847 1 559 . 1 1 42 42 ILE HG12 H 1 0.77 0.02 . 2 . . . . . . . . 5847 1 560 . 1 1 42 42 ILE HG13 H 1 1.29 0.02 . 2 . . . . . . . . 5847 1 561 . 1 1 42 42 ILE HD11 H 1 0.42 0.02 . 1 . . . . . . . . 5847 1 562 . 1 1 42 42 ILE HD12 H 1 0.42 0.02 . 1 . . . . . . . . 5847 1 563 . 1 1 42 42 ILE HD13 H 1 0.42 0.02 . 1 . . . . . . . . 5847 1 564 . 1 1 42 42 ILE CD1 C 13 13.5 0.3 . 1 . . . . . . . . 5847 1 565 . 1 1 42 42 ILE C C 13 175.7 0.3 . 1 . . . . . . . . 5847 1 566 . 1 1 43 43 SER N N 15 118.0 0.2 . 1 . . . . . . . . 5847 1 567 . 1 1 43 43 SER H H 1 7.75 0.02 . 1 . . . . . . . . 5847 1 568 . 1 1 43 43 SER CA C 13 58.4 0.3 . 1 . . . . . . . . 5847 1 569 . 1 1 43 43 SER HA H 1 4.48 0.02 . 1 . . . . . . . . 5847 1 570 . 1 1 43 43 SER CB C 13 63.5 0.3 . 1 . . . . . . . . 5847 1 571 . 1 1 43 43 SER HB2 H 1 3.91 0.02 . 1 . . . . . . . . 5847 1 572 . 1 1 43 43 SER HB3 H 1 3.91 0.02 . 1 . . . . . . . . 5847 1 573 . 1 1 43 43 SER C C 13 174.4 0.3 . 1 . . . . . . . . 5847 1 574 . 1 1 44 44 VAL N N 15 121.0 0.2 . 1 . . . . . . . . 5847 1 575 . 1 1 44 44 VAL H H 1 8.11 0.02 . 1 . . . . . . . . 5847 1 576 . 1 1 44 44 VAL CA C 13 62.0 0.3 . 1 . . . . . . . . 5847 1 577 . 1 1 44 44 VAL HA H 1 4.31 0.02 . 1 . . . . . . . . 5847 1 578 . 1 1 44 44 VAL CB C 13 32.9 0.3 . 1 . . . . . . . . 5847 1 579 . 1 1 44 44 VAL HB H 1 2.16 0.02 . 1 . . . . . . . . 5847 1 580 . 1 1 44 44 VAL HG11 H 1 0.98 0.02 . 1 . . . . . . . . 5847 1 581 . 1 1 44 44 VAL HG12 H 1 0.98 0.02 . 1 . . . . . . . . 5847 1 582 . 1 1 44 44 VAL HG13 H 1 0.98 0.02 . 1 . . . . . . . . 5847 1 583 . 1 1 44 44 VAL HG21 H 1 0.96 0.02 . 1 . . . . . . . . 5847 1 584 . 1 1 44 44 VAL HG22 H 1 0.96 0.02 . 1 . . . . . . . . 5847 1 585 . 1 1 44 44 VAL HG23 H 1 0.96 0.02 . 1 . . . . . . . . 5847 1 586 . 1 1 44 44 VAL CG1 C 13 21.2 0.3 . 1 . . . . . . . . 5847 1 587 . 1 1 44 44 VAL CG2 C 13 20.1 0.3 . 1 . . . . . . . . 5847 1 588 . 1 1 44 44 VAL C C 13 176.2 0.3 . 1 . . . . . . . . 5847 1 589 . 1 1 45 45 SER N N 15 119.8 0.2 . 1 . . . . . . . . 5847 1 590 . 1 1 45 45 SER H H 1 8.40 0.02 . 1 . . . . . . . . 5847 1 591 . 1 1 45 45 SER CA C 13 58.3 0.3 . 1 . . . . . . . . 5847 1 592 . 1 1 45 45 SER HA H 1 4.57 0.02 . 1 . . . . . . . . 5847 1 593 . 1 1 45 45 SER CB C 13 64.2 0.3 . 1 . . . . . . . . 5847 1 594 . 1 1 45 45 SER HB2 H 1 3.90 0.02 . 1 . . . . . . . . 5847 1 595 . 1 1 45 45 SER HB3 H 1 3.90 0.02 . 1 . . . . . . . . 5847 1 596 . 1 1 45 45 SER C C 13 173.7 0.3 . 1 . . . . . . . . 5847 1 597 . 1 1 46 46 SER N N 15 123.6 0.2 . 1 . . . . . . . . 5847 1 598 . 1 1 46 46 SER H H 1 8.04 0.02 . 1 . . . . . . . . 5847 1 599 . 1 1 46 46 SER CA C 13 60.3 0.3 . 1 . . . . . . . . 5847 1 600 . 1 1 46 46 SER HA H 1 4.30 0.02 . 1 . . . . . . . . 5847 1 601 . 1 1 46 46 SER CB C 13 64.8 0.3 . 1 . . . . . . . . 5847 1 602 . 1 1 46 46 SER HB2 H 1 3.87 0.02 . 1 . . . . . . . . 5847 1 603 . 1 1 46 46 SER HB3 H 1 3.87 0.02 . 1 . . . . . . . . 5847 1 stop_ save_