data_4740 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4740 _Entry.Title ; Solution Structure of a 8.3 kDa Protein (gene MTH1184) from Methanobacterium thermoautotrophicum ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2000-05-18 _Entry.Accession_date 2000-05-19 _Entry.Last_release_date 2002-04-01 _Entry.Original_release_date 2002-04-01 _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 G. Kozlov . . . 4740 2 I. Ekiel . . . 4740 3 K. Gehring . . . 4740 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 4740 coupling_constants 1 4740 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 331 4740 '13C chemical shifts' 127 4740 '15N chemical shifts' 68 4740 'coupling constants' 60 4740 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 . . 2002-04-01 2000-05-18 original author . 4740 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4740 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 11017201 _Citation.Full_citation . _Citation.Title 'Structural proteomics of an archaeon' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nat. Struct. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 7 _Citation.Journal_issue 10 _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 903 _Citation.Page_last 909 _Citation.Year 2000 _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 D. Christendat . . . 4740 1 2 A. Yee . . . 4740 1 3 A. Dharamsi . . . 4740 1 4 Y. Kluger . . . 4740 1 5 A. Savchenko . . . 4740 1 6 J. Cort . R. . 4740 1 7 V. Booth . . . 4740 1 8 C. Mackereth . D. . 4740 1 9 V. Saridakis . . . 4740 1 10 I. Ekiel . . . 4740 1 11 G. Kozlov . . . 4740 1 12 K. Maxwell . L. . 4740 1 13 N. Wu . . . 4740 1 14 L. Mcintosh . P. . 4740 1 15 K. Gehring . . . 4740 1 16 M. Kennedy . A. . 4740 1 17 A. Davidson . R. . 4740 1 18 E. Pai . F. . 4740 1 19 M. Gerstein . . . 4740 1 20 A. Edwards . M. . 4740 1 21 C. Arrowsmith . H. . 4740 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'BETA+ALPHA COMPLEX STRUCTURE' 4740 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_MTH1184 _Assembly.Sf_category assembly _Assembly.Sf_framecode system_MTH1184 _Assembly.Entry_ID 4740 _Assembly.ID 1 _Assembly.Name 'MTH1184 monomer' _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 'all free' _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 4740 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 '8.3 KDA PROTEIN (GENE MTH1184)' 1 $MTH1184 . . . native . . . . . 4740 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'MTH1184 monomer' system 4740 1 MTH1184 abbreviation 4740 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_MTH1184 _Entity.Sf_category entity _Entity.Sf_framecode MTH1184 _Entity.Entry_ID 4740 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name '8.3 KDA PROTEIN (GENE MTH1184)' _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 ; MYIIFRCDCGRALYSREGAK TRKCVCGRTVNVKDRRIFGR ADDFEEASELVRKLQEEKYG SCHFTNPSKRE ; _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 71 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-17 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 1GH9 . "Solution Structure Of A 8.3 Kda Protein (Gene Mth1184) From Methanobacterium Thermoautotrophicum" . . . . . 100.00 71 100.00 100.00 2.73e-43 . . . . 4740 1 2 no DBJ BAM70325 . "conserved hypothetical protein [Methanothermobacter sp. CaT2]" . . . . . 100.00 71 98.59 98.59 1.40e-42 . . . . 4740 1 3 no GB AAB85673 . "unknown [Methanothermobacter thermautotrophicus str. Delta H]" . . . . . 100.00 71 100.00 100.00 2.73e-43 . . . . 4740 1 4 no REF WP_010876808 . "hypothetical protein [Methanothermobacter thermautotrophicus]" . . . . . 100.00 71 100.00 100.00 2.73e-43 . . . . 4740 1 5 no REF WP_048175749 . "hypothetical protein [Methanothermobacter sp. CaT2]" . . . . . 100.00 71 98.59 98.59 1.40e-42 . . . . 4740 1 6 no SP O27252 . "RecName: Full=Protein MTH_1184" . . . . . 100.00 71 100.00 100.00 2.73e-43 . . . . 4740 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID '8.3 KDA PROTEIN (GENE MTH1184)' common 4740 1 MTH1184 abbreviation 4740 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 . 4740 1 2 . TYR . 4740 1 3 . ILE . 4740 1 4 . ILE . 4740 1 5 . PHE . 4740 1 6 . ARG . 4740 1 7 . CYS . 4740 1 8 . ASP . 4740 1 9 . CYS . 4740 1 10 . GLY . 4740 1 11 . ARG . 4740 1 12 . ALA . 4740 1 13 . LEU . 4740 1 14 . TYR . 4740 1 15 . SER . 4740 1 16 . ARG . 4740 1 17 . GLU . 4740 1 18 . GLY . 4740 1 19 . ALA . 4740 1 20 . LYS . 4740 1 21 . THR . 4740 1 22 . ARG . 4740 1 23 . LYS . 4740 1 24 . CYS . 4740 1 25 . VAL . 4740 1 26 . CYS . 4740 1 27 . GLY . 4740 1 28 . ARG . 4740 1 29 . THR . 4740 1 30 . VAL . 4740 1 31 . ASN . 4740 1 32 . VAL . 4740 1 33 . LYS . 4740 1 34 . ASP . 4740 1 35 . ARG . 4740 1 36 . ARG . 4740 1 37 . ILE . 4740 1 38 . PHE . 4740 1 39 . GLY . 4740 1 40 . ARG . 4740 1 41 . ALA . 4740 1 42 . ASP . 4740 1 43 . ASP . 4740 1 44 . PHE . 4740 1 45 . GLU . 4740 1 46 . GLU . 4740 1 47 . ALA . 4740 1 48 . SER . 4740 1 49 . GLU . 4740 1 50 . LEU . 4740 1 51 . VAL . 4740 1 52 . ARG . 4740 1 53 . LYS . 4740 1 54 . LEU . 4740 1 55 . GLN . 4740 1 56 . GLU . 4740 1 57 . GLU . 4740 1 58 . LYS . 4740 1 59 . TYR . 4740 1 60 . GLY . 4740 1 61 . SER . 4740 1 62 . CYS . 4740 1 63 . HIS . 4740 1 64 . PHE . 4740 1 65 . THR . 4740 1 66 . ASN . 4740 1 67 . PRO . 4740 1 68 . SER . 4740 1 69 . LYS . 4740 1 70 . ARG . 4740 1 71 . GLU . 4740 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 4740 1 . TYR 2 2 4740 1 . ILE 3 3 4740 1 . ILE 4 4 4740 1 . PHE 5 5 4740 1 . ARG 6 6 4740 1 . CYS 7 7 4740 1 . ASP 8 8 4740 1 . CYS 9 9 4740 1 . GLY 10 10 4740 1 . ARG 11 11 4740 1 . ALA 12 12 4740 1 . LEU 13 13 4740 1 . TYR 14 14 4740 1 . SER 15 15 4740 1 . ARG 16 16 4740 1 . GLU 17 17 4740 1 . GLY 18 18 4740 1 . ALA 19 19 4740 1 . LYS 20 20 4740 1 . THR 21 21 4740 1 . ARG 22 22 4740 1 . LYS 23 23 4740 1 . CYS 24 24 4740 1 . VAL 25 25 4740 1 . CYS 26 26 4740 1 . GLY 27 27 4740 1 . ARG 28 28 4740 1 . THR 29 29 4740 1 . VAL 30 30 4740 1 . ASN 31 31 4740 1 . VAL 32 32 4740 1 . LYS 33 33 4740 1 . ASP 34 34 4740 1 . ARG 35 35 4740 1 . ARG 36 36 4740 1 . ILE 37 37 4740 1 . PHE 38 38 4740 1 . GLY 39 39 4740 1 . ARG 40 40 4740 1 . ALA 41 41 4740 1 . ASP 42 42 4740 1 . ASP 43 43 4740 1 . PHE 44 44 4740 1 . GLU 45 45 4740 1 . GLU 46 46 4740 1 . ALA 47 47 4740 1 . SER 48 48 4740 1 . GLU 49 49 4740 1 . LEU 50 50 4740 1 . VAL 51 51 4740 1 . ARG 52 52 4740 1 . LYS 53 53 4740 1 . LEU 54 54 4740 1 . GLN 55 55 4740 1 . GLU 56 56 4740 1 . GLU 57 57 4740 1 . LYS 58 58 4740 1 . TYR 59 59 4740 1 . GLY 60 60 4740 1 . SER 61 61 4740 1 . CYS 62 62 4740 1 . HIS 63 63 4740 1 . PHE 64 64 4740 1 . THR 65 65 4740 1 . ASN 66 66 4740 1 . PRO 67 67 4740 1 . SER 68 68 4740 1 . LYS 69 69 4740 1 . ARG 70 70 4740 1 . GLU 71 71 4740 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 4740 _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 $MTH1184 . 2166 . . 'Methanobacterium thermoautotrophicum' Bacteria . . Archaea . Methanobacterium thermoautotrophicum . . . . . . . . . . . . . . . . . . . . . 4740 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 4740 _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 $MTH1184 . 'recombinant technology' 'Escherichia coli' Bacteria . . Escherichia coli . . . . . . . . . . . . . . . . PET15B . . . . . . 4740 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 4740 _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 '8.3 KDA PROTEIN (GENE MTH1184)' '[U-13C; U-15N]' . . 1 $MTH1184 . . . 1 2 mM . . . . 4740 1 2 'phosphate buffer' . . . . . . . 50 . . mM . . . . 4740 1 3 NaCl . . . . . . . 0.15 . . M . . . . 4740 1 4 DTT . . . . . . . 1 . . mM . . . . 4740 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 4740 _Sample.ID 2 _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 '8.3 KDA PROTEIN (GENE MTH1184)' [U-13C] . . 1 $MTH1184 . . . 1 2 mM . . . . 4740 2 2 'phosphate buffer' . . . . . . . 50 . . mM . . . . 4740 2 3 NaCl . . . . . . . 0.15 . . M . . . . 4740 2 4 DTT . . . . . . . 1 . . mM . . . . 4740 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 4740 _Sample.ID 3 _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 '8.3 KDA PROTEIN (GENE MTH1184)' [U-15N] . . 1 $MTH1184 . . . 1 2 mM . . . . 4740 3 2 'phosphate buffer' . . . . . . . 50 . . mM . . . . 4740 3 3 NaCl . . . . . . . 0.15 . . M . . . . 4740 3 4 DTT . . . . . . . 1 . . mM . . . . 4740 3 stop_ save_ save_sample_4 _Sample.Sf_category sample _Sample.Sf_framecode sample_4 _Sample.Entry_ID 4740 _Sample.ID 4 _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 '8.3 KDA PROTEIN (GENE MTH1184)' . . . 1 $MTH1184 . . . 1 2 mM . . . . 4740 4 2 'phosphate buffer' . . . . . . . 50 . . mM . . . . 4740 4 3 NaCl . . . . . . . 0.15 . . M . . . . 4740 4 4 DTT . . . . . . . 1 . . mM . . . . 4740 4 stop_ save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_1 _Sample_condition_list.Entry_ID 4740 _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 6.3 0.1 n/a 4740 1 temperature 305 0.1 K 4740 1 'ionic strength' 0.15 . M 4740 1 stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Software.Sf_category software _Software.Sf_framecode XWINNMR _Software.Entry_ID 4740 _Software.ID 1 _Software.Name XWINNMR _Software.Version 2.1 _Software.Details 'BRUKER SPECTROSPIN' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID COLLECTION 4740 1 stop_ save_ save_GIFA _Software.Sf_category software _Software.Sf_framecode GIFA _Software.Entry_ID 4740 _Software.ID 2 _Software.Name GIFA _Software.Version V.4 _Software.Details DELSUC loop_ _Task.Task _Task.Entry_ID _Task.Software_ID PROCESSING 4740 2 stop_ save_ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 4740 _Software.ID 3 _Software.Name XEASY _Software.Version 1.3.13 _Software.Details BARTELS loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'DATA ANALYSIS' 4740 3 stop_ save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 4740 _Software.ID 4 _Software.Name CNS _Software.Version 0.5 _Software.Details BRUNGER loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'STRUCTURE SOLUTION' 4740 4 stop_ save_ save_ARIA _Software.Sf_category software _Software.Sf_framecode ARIA _Software.Entry_ID 4740 _Software.ID 5 _Software.Name ARIA _Software.Version 0.1 _Software.Details NILGES loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'STRUCTURE SOLUTION' 4740 5 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 4740 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 4740 _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 Bruker DRX . 500 . . . 4740 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 4740 _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 13C-SEPARATED NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4740 1 2 '3D 15N-SEPARATED NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4740 1 3 HNHA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4740 1 4 '2D NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4740 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 4740 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '3D 13C-SEPARATED NOESY' _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 4740 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '3D 15N-SEPARATED NOESY' _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 4740 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name 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_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4 _NMR_spec_expt.Entry_ID 4740 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name '2D NOESY' _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 4740 _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 1.0 . . . . . . . . . 4740 1 C 13 DSS 'methyl protons' . . . . ppm 0.0 internal indirect 0.251449530 . . . . . . . . . 4740 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 internal indirect 0.101329118 . . . . . . . . . 4740 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_chemical_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 4740 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _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 13C-SEPARATED NOESY' . . . 4740 1 2 '3D 15N-SEPARATED NOESY' . . . 4740 1 3 HNHA . . . 4740 1 4 '2D NOESY' . . . 4740 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 N N 15 120.1 0.25 . 1 . . . . . . . . 4740 1 2 . 1 1 1 1 MET H H 1 8.15 0.01 . 1 . . . . . . . . 4740 1 3 . 1 1 1 1 MET HA H 1 4.52 0.01 . 1 . . . . . . . . 4740 1 4 . 1 1 1 1 MET CB C 13 33.8 0.20 . 1 . . . . . . . . 4740 1 5 . 1 1 1 1 MET HB2 H 1 1.95 0.01 . 2 . . . . . . . . 4740 1 6 . 1 1 1 1 MET HG2 H 1 2.40 0.01 . 2 . . . . . . . . 4740 1 7 . 1 1 1 1 MET HG3 H 1 2.31 0.01 . 2 . . . . . . . . 4740 1 8 . 1 1 1 1 MET CE C 13 21.8 0.20 . 1 . . . . . . . . 4740 1 9 . 1 1 2 2 TYR N N 15 119.0 0.25 . 1 . . . . . . . . 4740 1 10 . 1 1 2 2 TYR H H 1 8.84 0.01 . 1 . . . . . . . . 4740 1 11 . 1 1 2 2 TYR CA C 13 57.5 0.20 . 1 . . . . . . . . 4740 1 12 . 1 1 2 2 TYR HA H 1 5.27 0.01 . 1 . . . . . . . . 4740 1 13 . 1 1 2 2 TYR CB C 13 42.3 0.20 . 1 . . . . . . . . 4740 1 14 . 1 1 2 2 TYR HB2 H 1 2.68 0.01 . 2 . . . . . . . . 4740 1 15 . 1 1 2 2 TYR HB3 H 1 2.61 0.01 . 2 . . . . . . . . 4740 1 16 . 1 1 3 3 ILE N N 15 116.4 0.25 . 1 . . . . . . . . 4740 1 17 . 1 1 3 3 ILE H H 1 9.15 0.01 . 1 . . . . . . . . 4740 1 18 . 1 1 3 3 ILE CA C 13 59.8 0.20 . 1 . . . . . . . . 4740 1 19 . 1 1 3 3 ILE HA H 1 5.02 0.01 . 1 . . . . . . . . 4740 1 20 . 1 1 3 3 ILE CB C 13 41.7 0.20 . 1 . . . . . . . . 4740 1 21 . 1 1 3 3 ILE HB H 1 1.75 0.01 . 1 . . . . . . . . 4740 1 22 . 1 1 3 3 ILE CG2 C 13 24.3 0.20 . 2 . . . . . . . . 4740 1 23 . 1 1 3 3 ILE HG21 H 1 0.99 0.01 . 1 . . . . . . . . 4740 1 24 . 1 1 3 3 ILE HG22 H 1 0.99 0.01 . 1 . . . . . . . . 4740 1 25 . 1 1 3 3 ILE HG23 H 1 0.99 0.01 . 1 . . . . . . . . 4740 1 26 . 1 1 3 3 ILE CD1 C 13 18.7 0.20 . 1 . . . . . . . . 4740 1 27 . 1 1 3 3 ILE HD11 H 1 0.79 0.01 . 1 . . . . . . . . 4740 1 28 . 1 1 3 3 ILE HD12 H 1 0.79 0.01 . 1 . . . . . . . . 4740 1 29 . 1 1 3 3 ILE HD13 H 1 0.79 0.01 . 1 . . . . . . . . 4740 1 30 . 1 1 4 4 ILE N N 15 122.9 0.25 . 1 . . . . . . . . 4740 1 31 . 1 1 4 4 ILE H H 1 8.18 0.01 . 1 . . . . . . . . 4740 1 32 . 1 1 4 4 ILE CA C 13 60.2 0.20 . 1 . . . . . . . . 4740 1 33 . 1 1 4 4 ILE HA H 1 5.08 0.01 . 1 . . . . . . . . 4740 1 34 . 1 1 4 4 ILE CB C 13 39.6 0.20 . 1 . . . . . . . . 4740 1 35 . 1 1 4 4 ILE HB H 1 1.47 0.01 . 1 . . . . . . . . 4740 1 36 . 1 1 4 4 ILE CG2 C 13 25.4 0.20 . 2 . . . . . . . . 4740 1 37 . 1 1 4 4 ILE HG21 H 1 0.71 0.01 . 1 . . . . . . . . 4740 1 38 . 1 1 4 4 ILE HG22 H 1 0.71 0.01 . 1 . . . . . . . . 4740 1 39 . 1 1 4 4 ILE HG23 H 1 0.71 0.01 . 1 . . . . . . . . 4740 1 40 . 1 1 4 4 ILE CD1 C 13 19.4 0.20 . 1 . . . . . . . . 4740 1 41 . 1 1 4 4 ILE HD11 H 1 0.68 0.01 . 1 . . . . . . . . 4740 1 42 . 1 1 4 4 ILE HD12 H 1 0.68 0.01 . 1 . . . . . . . . 4740 1 43 . 1 1 4 4 ILE HD13 H 1 0.68 0.01 . 1 . . . . . . . . 4740 1 44 . 1 1 5 5 PHE N N 15 125.5 0.25 . 1 . . . . . . . . 4740 1 45 . 1 1 5 5 PHE H H 1 8.30 0.01 . 1 . . . . . . . . 4740 1 46 . 1 1 5 5 PHE CA C 13 55.5 0.20 . 1 . . . . . . . . 4740 1 47 . 1 1 5 5 PHE HA H 1 5.18 0.01 . 1 . . . . . . . . 4740 1 48 . 1 1 5 5 PHE CB C 13 42.8 0.20 . 1 . . . . . . . . 4740 1 49 . 1 1 5 5 PHE HB2 H 1 3.28 0.01 . 2 . . . . . . . . 4740 1 50 . 1 1 5 5 PHE HB3 H 1 3.13 0.01 . 2 . . . . . . . . 4740 1 51 . 1 1 5 5 PHE HD1 H 1 6.71 0.01 . 3 . . . . . . . . 4740 1 52 . 1 1 5 5 PHE HE1 H 1 6.97 0.01 . 3 . . . . . . . . 4740 1 53 . 1 1 5 5 PHE HZ H 1 6.65 0.01 . 1 . . . . . . . . 4740 1 54 . 1 1 6 6 ARG N N 15 119.7 0.25 . 1 . . . . . . . . 4740 1 55 . 1 1 6 6 ARG H H 1 9.83 0.01 . 1 . . . . . . . . 4740 1 56 . 1 1 6 6 ARG CA C 13 54.9 0.20 . 1 . . . . . . . . 4740 1 57 . 1 1 6 6 ARG HA H 1 5.18 0.01 . 1 . . . . . . . . 4740 1 58 . 1 1 6 6 ARG CB C 13 33.8 0.20 . 1 . . . . . . . . 4740 1 59 . 1 1 6 6 ARG HB2 H 1 1.53 0.01 . 2 . . . . . . . . 4740 1 60 . 1 1 7 7 CYS N N 15 125.2 0.25 . 1 . . . . . . . . 4740 1 61 . 1 1 7 7 CYS H H 1 8.77 0.01 . 1 . . . . . . . . 4740 1 62 . 1 1 7 7 CYS CA C 13 59.0 0.20 . 1 . . . . . . . . 4740 1 63 . 1 1 7 7 CYS HA H 1 4.07 0.01 . 1 . . . . . . . . 4740 1 64 . 1 1 7 7 CYS HB2 H 1 2.98 0.01 . 2 . . . . . . . . 4740 1 65 . 1 1 8 8 ASP N N 15 133.7 0.25 . 1 . . . . . . . . 4740 1 66 . 1 1 8 8 ASP H H 1 8.57 0.01 . 1 . . . . . . . . 4740 1 67 . 1 1 8 8 ASP CA C 13 58.0 0.20 . 1 . . . . . . . . 4740 1 68 . 1 1 8 8 ASP HA H 1 4.48 0.01 . 1 . . . . . . . . 4740 1 69 . 1 1 8 8 ASP CB C 13 40.6 0.20 . 1 . . . . . . . . 4740 1 70 . 1 1 8 8 ASP HB2 H 1 2.80 0.01 . 2 . . . . . . . . 4740 1 71 . 1 1 8 8 ASP HB3 H 1 2.38 0.01 . 2 . . . . . . . . 4740 1 72 . 1 1 9 9 CYS N N 15 121.1 0.25 . 1 . . . . . . . . 4740 1 73 . 1 1 9 9 CYS H H 1 9.03 0.01 . 1 . . . . . . . . 4740 1 74 . 1 1 9 9 CYS CA C 13 59.5 0.20 . 1 . . . . . . . . 4740 1 75 . 1 1 9 9 CYS HA H 1 4.50 0.01 . 1 . . . . . . . . 4740 1 76 . 1 1 9 9 CYS HB2 H 1 2.95 0.01 . 2 . . . . . . . . 4740 1 77 . 1 1 10 10 GLY N N 15 112.4 0.25 . 1 . . . . . . . . 4740 1 78 . 1 1 10 10 GLY H H 1 7.78 0.01 . 1 . . . . . . . . 4740 1 79 . 1 1 10 10 GLY CA C 13 44.7 0.20 . 1 . . . . . . . . 4740 1 80 . 1 1 10 10 GLY HA3 H 1 4.51 0.01 . 2 . . . . . . . . 4740 1 81 . 1 1 10 10 GLY HA2 H 1 3.41 0.01 . 2 . . . . . . . . 4740 1 82 . 1 1 11 11 ARG N N 15 125.0 0.25 . 1 . . . . . . . . 4740 1 83 . 1 1 11 11 ARG H H 1 8.64 0.01 . 1 . . . . . . . . 4740 1 84 . 1 1 11 11 ARG CA C 13 57.3 0.20 . 1 . . . . . . . . 4740 1 85 . 1 1 11 11 ARG HA H 1 4.11 0.01 . 1 . . . . . . . . 4740 1 86 . 1 1 11 11 ARG CB C 13 31.1 0.20 . 1 . . . . . . . . 4740 1 87 . 1 1 11 11 ARG HB2 H 1 1.72 0.01 . 2 . . . . . . . . 4740 1 88 . 1 1 11 11 ARG HG2 H 1 1.53 0.01 . 2 . . . . . . . . 4740 1 89 . 1 1 12 12 ALA N N 15 124.6 0.25 . 1 . . . . . . . . 4740 1 90 . 1 1 12 12 ALA H H 1 8.24 0.01 . 1 . . . . . . . . 4740 1 91 . 1 1 12 12 ALA CA C 13 51.0 0.20 . 1 . . . . . . . . 4740 1 92 . 1 1 12 12 ALA HA H 1 4.61 0.01 . 1 . . . . . . . . 4740 1 93 . 1 1 12 12 ALA CB C 13 25.7 0.20 . 1 . . . . . . . . 4740 1 94 . 1 1 12 12 ALA HB1 H 1 1.19 0.01 . 1 . . . . . . . . 4740 1 95 . 1 1 12 12 ALA HB2 H 1 1.19 0.01 . 1 . . . . . . . . 4740 1 96 . 1 1 12 12 ALA HB3 H 1 1.19 0.01 . 1 . . . . . . . . 4740 1 97 . 1 1 13 13 LEU N N 15 123.2 0.25 . 1 . . . . . . . . 4740 1 98 . 1 1 13 13 LEU H H 1 8.78 0.01 . 1 . . . . . . . . 4740 1 99 . 1 1 13 13 LEU CA C 13 53.2 0.20 . 1 . . . . . . . . 4740 1 100 . 1 1 13 13 LEU HA H 1 4.39 0.01 . 1 . . . . . . . . 4740 1 101 . 1 1 13 13 LEU CB C 13 46.3 0.20 . 1 . . . . . . . . 4740 1 102 . 1 1 13 13 LEU HB2 H 1 0.81 0.01 . 2 . . . . . . . . 4740 1 103 . 1 1 13 13 LEU HB3 H 1 0.66 0.01 . 2 . . . . . . . . 4740 1 104 . 1 1 13 13 LEU HG H 1 1.32 0.01 . 1 . . . . . . . . 4740 1 105 . 1 1 13 13 LEU HD11 H 1 0.81 0.01 . 2 . . . . . . . . 4740 1 106 . 1 1 13 13 LEU HD12 H 1 0.81 0.01 . 2 . . . . . . . . 4740 1 107 . 1 1 13 13 LEU HD13 H 1 0.81 0.01 . 2 . . . . . . . . 4740 1 108 . 1 1 14 14 TYR N N 15 112.6 0.25 . 1 . . . . . . . . 4740 1 109 . 1 1 14 14 TYR H H 1 6.95 0.01 . 1 . . . . . . . . 4740 1 110 . 1 1 14 14 TYR CA C 13 54.3 0.20 . 1 . . . . . . . . 4740 1 111 . 1 1 14 14 TYR HA H 1 5.79 0.01 . 1 . . . . . . . . 4740 1 112 . 1 1 14 14 TYR CB C 13 40.9 0.20 . 1 . . . . . . . . 4740 1 113 . 1 1 14 14 TYR HB2 H 1 3.02 0.01 . 2 . . . . . . . . 4740 1 114 . 1 1 14 14 TYR HB3 H 1 2.57 0.01 . 2 . . . . . . . . 4740 1 115 . 1 1 15 15 SER N N 15 114.3 0.25 . 1 . . . . . . . . 4740 1 116 . 1 1 15 15 SER H H 1 9.06 0.01 . 1 . . . . . . . . 4740 1 117 . 1 1 15 15 SER CA C 13 57.5 0.20 . 1 . . . . . . . . 4740 1 118 . 1 1 15 15 SER HA H 1 4.77 0.01 . 1 . . . . . . . . 4740 1 119 . 1 1 15 15 SER CB C 13 61.9 0.20 . 1 . . . . . . . . 4740 1 120 . 1 1 15 15 SER HB2 H 1 3.99 0.01 . 2 . . . . . . . . 4740 1 121 . 1 1 15 15 SER HB3 H 1 3.71 0.01 . 2 . . . . . . . . 4740 1 122 . 1 1 16 16 ARG N N 15 124.8 0.25 . 1 . . . . . . . . 4740 1 123 . 1 1 16 16 ARG H H 1 9.01 0.01 . 1 . . . . . . . . 4740 1 124 . 1 1 16 16 ARG CA C 13 56.2 0.20 . 1 . . . . . . . . 4740 1 125 . 1 1 16 16 ARG HA H 1 4.41 0.01 . 1 . . . . . . . . 4740 1 126 . 1 1 16 16 ARG HB2 H 1 1.76 0.01 . 2 . . . . . . . . 4740 1 127 . 1 1 16 16 ARG HB3 H 1 1.65 0.01 . 2 . . . . . . . . 4740 1 128 . 1 1 16 16 ARG HG2 H 1 1.41 0.01 . 2 . . . . . . . . 4740 1 129 . 1 1 17 17 GLU N N 15 126.4 0.25 . 1 . . . . . . . . 4740 1 130 . 1 1 17 17 GLU H H 1 8.50 0.01 . 1 . . . . . . . . 4740 1 131 . 1 1 17 17 GLU CA C 13 58.7 0.20 . 1 . . . . . . . . 4740 1 132 . 1 1 17 17 GLU HA H 1 3.93 0.01 . 1 . . . . . . . . 4740 1 133 . 1 1 17 17 GLU HB2 H 1 1.91 0.01 . 2 . . . . . . . . 4740 1 134 . 1 1 17 17 GLU HB3 H 1 1.83 0.01 . 2 . . . . . . . . 4740 1 135 . 1 1 17 17 GLU HG2 H 1 2.16 0.01 . 2 . . . . . . . . 4740 1 136 . 1 1 18 18 GLY N N 15 114.0 0.25 . 1 . . . . . . . . 4740 1 137 . 1 1 18 18 GLY H H 1 8.66 0.01 . 1 . . . . . . . . 4740 1 138 . 1 1 18 18 GLY CA C 13 44.7 0.20 . 1 . . . . . . . . 4740 1 139 . 1 1 18 18 GLY HA3 H 1 4.14 0.01 . 2 . . . . . . . . 4740 1 140 . 1 1 18 18 GLY HA2 H 1 3.67 0.01 . 2 . . . . . . . . 4740 1 141 . 1 1 19 19 ALA N N 15 124.3 0.25 . 1 . . . . . . . . 4740 1 142 . 1 1 19 19 ALA H H 1 7.39 0.01 . 1 . . . . . . . . 4740 1 143 . 1 1 19 19 ALA CA C 13 52.3 0.20 . 1 . . . . . . . . 4740 1 144 . 1 1 19 19 ALA HA H 1 4.30 0.01 . 1 . . . . . . . . 4740 1 145 . 1 1 19 19 ALA CB C 13 24.1 0.20 . 1 . . . . . . . . 4740 1 146 . 1 1 19 19 ALA HB1 H 1 1.49 0.01 . 1 . . . . . . . . 4740 1 147 . 1 1 19 19 ALA HB2 H 1 1.49 0.01 . 1 . . . . . . . . 4740 1 148 . 1 1 19 19 ALA HB3 H 1 1.49 0.01 . 1 . . . . . . . . 4740 1 149 . 1 1 20 20 LYS N N 15 120.6 0.25 . 1 . . . . . . . . 4740 1 150 . 1 1 20 20 LYS H H 1 8.65 0.01 . 1 . . . . . . . . 4740 1 151 . 1 1 20 20 LYS CA C 13 57.9 0.20 . 1 . . . . . . . . 4740 1 152 . 1 1 20 20 LYS HA H 1 4.28 0.01 . 1 . . . . . . . . 4740 1 153 . 1 1 20 20 LYS HB2 H 1 1.90 0.01 . 2 . . . . . . . . 4740 1 154 . 1 1 20 20 LYS HG2 H 1 1.54 0.01 . 2 . . . . . . . . 4740 1 155 . 1 1 20 20 LYS HD2 H 1 1.41 0.01 . 2 . . . . . . . . 4740 1 156 . 1 1 21 21 THR N N 15 109.4 0.25 . 1 . . . . . . . . 4740 1 157 . 1 1 21 21 THR H H 1 7.65 0.01 . 1 . . . . . . . . 4740 1 158 . 1 1 21 21 THR CA C 13 58.9 0.20 . 1 . . . . . . . . 4740 1 159 . 1 1 21 21 THR HA H 1 5.44 0.01 . 1 . . . . . . . . 4740 1 160 . 1 1 21 21 THR CB C 13 67.9 0.20 . 1 . . . . . . . . 4740 1 161 . 1 1 21 21 THR HB H 1 3.90 0.01 . 1 . . . . . . . . 4740 1 162 . 1 1 21 21 THR CG2 C 13 26.5 0.20 . 1 . . . . . . . . 4740 1 163 . 1 1 21 21 THR HG21 H 1 1.04 0.01 . 1 . . . . . . . . 4740 1 164 . 1 1 21 21 THR HG22 H 1 1.04 0.01 . 1 . . . . . . . . 4740 1 165 . 1 1 21 21 THR HG23 H 1 1.04 0.01 . 1 . . . . . . . . 4740 1 166 . 1 1 22 22 ARG N N 15 120.4 0.25 . 1 . . . . . . . . 4740 1 167 . 1 1 22 22 ARG H H 1 8.34 0.01 . 1 . . . . . . . . 4740 1 168 . 1 1 22 22 ARG CA C 13 54.3 0.20 . 1 . . . . . . . . 4740 1 169 . 1 1 22 22 ARG HA H 1 4.56 0.01 . 1 . . . . . . . . 4740 1 170 . 1 1 22 22 ARG CB C 13 34.3 0.20 . 1 . . . . . . . . 4740 1 171 . 1 1 22 22 ARG HB2 H 1 1.74 0.01 . 2 . . . . . . . . 4740 1 172 . 1 1 23 23 LYS N N 15 128.7 0.25 . 1 . . . . . . . . 4740 1 173 . 1 1 23 23 LYS H H 1 8.77 0.01 . 1 . . . . . . . . 4740 1 174 . 1 1 23 23 LYS CA C 13 55.7 0.20 . 1 . . . . . . . . 4740 1 175 . 1 1 23 23 LYS HA H 1 4.88 0.01 . 1 . . . . . . . . 4740 1 176 . 1 1 23 23 LYS HB2 H 1 1.77 0.01 . 2 . . . . . . . . 4740 1 177 . 1 1 23 23 LYS HB3 H 1 1.65 0.01 . 2 . . . . . . . . 4740 1 178 . 1 1 23 23 LYS HG2 H 1 1.32 0.01 . 2 . . . . . . . . 4740 1 179 . 1 1 24 24 CYS N N 15 129.2 0.25 . 1 . . . . . . . . 4740 1 180 . 1 1 24 24 CYS H H 1 8.75 0.01 . 1 . . . . . . . . 4740 1 181 . 1 1 24 24 CYS CA C 13 58.3 0.20 . 1 . . . . . . . . 4740 1 182 . 1 1 24 24 CYS HA H 1 4.39 0.01 . 1 . . . . . . . . 4740 1 183 . 1 1 24 24 CYS CB C 13 33.4 0.20 . 1 . . . . . . . . 4740 1 184 . 1 1 24 24 CYS HB2 H 1 3.04 0.01 . 2 . . . . . . . . 4740 1 185 . 1 1 24 24 CYS HB3 H 1 2.84 0.01 . 2 . . . . . . . . 4740 1 186 . 1 1 25 25 VAL N N 15 130.2 0.25 . 1 . . . . . . . . 4740 1 187 . 1 1 25 25 VAL H H 1 7.97 0.01 . 1 . . . . . . . . 4740 1 188 . 1 1 25 25 VAL CA C 13 59.7 0.20 . 1 . . . . . . . . 4740 1 189 . 1 1 25 25 VAL HA H 1 3.99 0.01 . 1 . . . . . . . . 4740 1 190 . 1 1 25 25 VAL CB C 13 31.5 0.20 . 1 . . . . . . . . 4740 1 191 . 1 1 25 25 VAL HB H 1 2.15 0.01 . 1 . . . . . . . . 4740 1 192 . 1 1 25 25 VAL CG1 C 13 26.3 0.20 . 1 . . . . . . . . 4740 1 193 . 1 1 25 25 VAL HG11 H 1 0.96 0.01 . 2 . . . . . . . . 4740 1 194 . 1 1 25 25 VAL HG12 H 1 0.96 0.01 . 2 . . . . . . . . 4740 1 195 . 1 1 25 25 VAL HG13 H 1 0.96 0.01 . 2 . . . . . . . . 4740 1 196 . 1 1 25 25 VAL CG2 C 13 25.2 0.20 . 1 . . . . . . . . 4740 1 197 . 1 1 26 26 CYS N N 15 124.5 0.25 . 1 . . . . . . . . 4740 1 198 . 1 1 26 26 CYS H H 1 9.05 0.01 . 1 . . . . . . . . 4740 1 199 . 1 1 26 26 CYS CA C 13 59.7 0.20 . 1 . . . . . . . . 4740 1 200 . 1 1 26 26 CYS HA H 1 4.45 0.01 . 1 . . . . . . . . 4740 1 201 . 1 1 26 26 CYS CB C 13 30.3 0.20 . 1 . . . . . . . . 4740 1 202 . 1 1 26 26 CYS HB2 H 1 3.25 0.01 . 2 . . . . . . . . 4740 1 203 . 1 1 26 26 CYS HB3 H 1 2.93 0.01 . 2 . . . . . . . . 4740 1 204 . 1 1 27 27 GLY N N 15 112.2 0.25 . 1 . . . . . . . . 4740 1 205 . 1 1 27 27 GLY H H 1 7.95 0.01 . 1 . . . . . . . . 4740 1 206 . 1 1 27 27 GLY CA C 13 44.6 0.20 . 1 . . . . . . . . 4740 1 207 . 1 1 27 27 GLY HA3 H 1 4.56 0.01 . 2 . . . . . . . . 4740 1 208 . 1 1 27 27 GLY HA2 H 1 3.56 0.01 . 2 . . . . . . . . 4740 1 209 . 1 1 28 28 ARG N N 15 125.3 0.25 . 1 . . . . . . . . 4740 1 210 . 1 1 28 28 ARG H H 1 8.66 0.01 . 1 . . . . . . . . 4740 1 211 . 1 1 28 28 ARG HA H 1 4.23 0.01 . 1 . . . . . . . . 4740 1 212 . 1 1 28 28 ARG HB2 H 1 1.53 0.01 . 2 . . . . . . . . 4740 1 213 . 1 1 28 28 ARG HB3 H 1 1.48 0.01 . 2 . . . . . . . . 4740 1 214 . 1 1 28 28 ARG HG2 H 1 1.73 0.01 . 2 . . . . . . . . 4740 1 215 . 1 1 29 29 THR N N 15 118.9 0.25 . 1 . . . . . . . . 4740 1 216 . 1 1 29 29 THR H H 1 8.43 0.01 . 1 . . . . . . . . 4740 1 217 . 1 1 29 29 THR CA C 13 63.4 0.20 . 1 . . . . . . . . 4740 1 218 . 1 1 29 29 THR HA H 1 4.45 0.01 . 1 . . . . . . . . 4740 1 219 . 1 1 29 29 THR CB C 13 63.6 0.20 . 1 . . . . . . . . 4740 1 220 . 1 1 29 29 THR HB H 1 3.96 0.01 . 1 . . . . . . . . 4740 1 221 . 1 1 29 29 THR HG21 H 1 1.01 0.01 . 1 . . . . . . . . 4740 1 222 . 1 1 29 29 THR HG22 H 1 1.01 0.01 . 1 . . . . . . . . 4740 1 223 . 1 1 29 29 THR HG23 H 1 1.01 0.01 . 1 . . . . . . . . 4740 1 224 . 1 1 30 30 VAL N N 15 127.6 0.25 . 1 . . . . . . . . 4740 1 225 . 1 1 30 30 VAL H H 1 8.91 0.01 . 1 . . . . . . . . 4740 1 226 . 1 1 30 30 VAL CA C 13 61.1 0.20 . 1 . . . . . . . . 4740 1 227 . 1 1 30 30 VAL HA H 1 4.04 0.01 . 1 . . . . . . . . 4740 1 228 . 1 1 30 30 VAL CB C 13 33.0 0.20 . 1 . . . . . . . . 4740 1 229 . 1 1 30 30 VAL HB H 1 2.06 0.01 . 1 . . . . . . . . 4740 1 230 . 1 1 30 30 VAL CG1 C 13 26.2 0.20 . 1 . . . . . . . . 4740 1 231 . 1 1 30 30 VAL HG11 H 1 0.97 0.01 . 2 . . . . . . . . 4740 1 232 . 1 1 30 30 VAL HG12 H 1 0.97 0.01 . 2 . . . . . . . . 4740 1 233 . 1 1 30 30 VAL HG13 H 1 0.97 0.01 . 2 . . . . . . . . 4740 1 234 . 1 1 30 30 VAL CG2 C 13 26.9 0.20 . 1 . . . . . . . . 4740 1 235 . 1 1 30 30 VAL HG21 H 1 0.79 0.01 . 2 . . . . . . . . 4740 1 236 . 1 1 30 30 VAL HG22 H 1 0.79 0.01 . 2 . . . . . . . . 4740 1 237 . 1 1 30 30 VAL HG23 H 1 0.79 0.01 . 2 . . . . . . . . 4740 1 238 . 1 1 31 31 ASN N N 15 125.5 0.25 . 1 . . . . . . . . 4740 1 239 . 1 1 31 31 ASN H H 1 8.73 0.01 . 1 . . . . . . . . 4740 1 240 . 1 1 31 31 ASN CA C 13 52.1 0.20 . 1 . . . . . . . . 4740 1 241 . 1 1 31 31 ASN HA H 1 4.85 0.01 . 1 . . . . . . . . 4740 1 242 . 1 1 31 31 ASN CB C 13 37.8 0.20 . 1 . . . . . . . . 4740 1 243 . 1 1 31 31 ASN HB2 H 1 2.77 0.01 . 2 . . . . . . . . 4740 1 244 . 1 1 31 31 ASN HB3 H 1 2.73 0.01 . 2 . . . . . . . . 4740 1 245 . 1 1 32 32 VAL N N 15 126.0 0.25 . 1 . . . . . . . . 4740 1 246 . 1 1 32 32 VAL H H 1 7.65 0.01 . 1 . . . . . . . . 4740 1 247 . 1 1 32 32 VAL CA C 13 60.5 0.20 . 1 . . . . . . . . 4740 1 248 . 1 1 32 32 VAL HA H 1 2.71 0.01 . 1 . . . . . . . . 4740 1 249 . 1 1 32 32 VAL HB H 1 1.58 0.01 . 1 . . . . . . . . 4740 1 250 . 1 1 32 32 VAL CG1 C 13 26.7 0.20 . 1 . . . . . . . . 4740 1 251 . 1 1 32 32 VAL HG11 H 1 0.42 0.01 . 2 . . . . . . . . 4740 1 252 . 1 1 32 32 VAL HG12 H 1 0.42 0.01 . 2 . . . . . . . . 4740 1 253 . 1 1 32 32 VAL HG13 H 1 0.42 0.01 . 2 . . . . . . . . 4740 1 254 . 1 1 32 32 VAL CG2 C 13 26.3 0.20 . 1 . . . . . . . . 4740 1 255 . 1 1 32 32 VAL HG21 H 1 0.36 0.01 . 2 . . . . . . . . 4740 1 256 . 1 1 32 32 VAL HG22 H 1 0.36 0.01 . 2 . . . . . . . . 4740 1 257 . 1 1 32 32 VAL HG23 H 1 0.36 0.01 . 2 . . . . . . . . 4740 1 258 . 1 1 33 33 LYS N N 15 118.5 0.25 . 1 . . . . . . . . 4740 1 259 . 1 1 33 33 LYS H H 1 8.11 0.01 . 1 . . . . . . . . 4740 1 260 . 1 1 33 33 LYS CA C 13 58.1 0.20 . 1 . . . . . . . . 4740 1 261 . 1 1 33 33 LYS HA H 1 3.95 0.01 . 1 . . . . . . . . 4740 1 262 . 1 1 33 33 LYS CB C 13 31.9 0.20 . 1 . . . . . . . . 4740 1 263 . 1 1 33 33 LYS HB2 H 1 1.78 0.01 . 2 . . . . . . . . 4740 1 264 . 1 1 33 33 LYS HB3 H 1 1.69 0.01 . 2 . . . . . . . . 4740 1 265 . 1 1 33 33 LYS HG2 H 1 1.36 0.01 . 2 . . . . . . . . 4740 1 266 . 1 1 34 34 ASP N N 15 118.0 0.25 . 1 . . . . . . . . 4740 1 267 . 1 1 34 34 ASP H H 1 7.58 0.01 . 1 . . . . . . . . 4740 1 268 . 1 1 34 34 ASP CA C 13 54.1 0.20 . 1 . . . . . . . . 4740 1 269 . 1 1 34 34 ASP HA H 1 4.60 0.01 . 1 . . . . . . . . 4740 1 270 . 1 1 34 34 ASP CB C 13 40.7 0.20 . 1 . . . . . . . . 4740 1 271 . 1 1 34 34 ASP HB2 H 1 2.71 0.01 . 2 . . . . . . . . 4740 1 272 . 1 1 35 35 ARG N N 15 119.2 0.25 . 1 . . . . . . . . 4740 1 273 . 1 1 35 35 ARG H H 1 7.28 0.01 . 1 . . . . . . . . 4740 1 274 . 1 1 35 35 ARG CA C 13 54.3 0.20 . 1 . . . . . . . . 4740 1 275 . 1 1 35 35 ARG HA H 1 4.33 0.01 . 1 . . . . . . . . 4740 1 276 . 1 1 35 35 ARG HB2 H 1 1.53 0.01 . 2 . . . . . . . . 4740 1 277 . 1 1 35 35 ARG HG2 H 1 1.78 0.01 . 2 . . . . . . . . 4740 1 278 . 1 1 36 36 ARG N N 15 123.8 0.25 . 1 . . . . . . . . 4740 1 279 . 1 1 36 36 ARG H H 1 8.24 0.01 . 1 . . . . . . . . 4740 1 280 . 1 1 36 36 ARG CA C 13 56.2 0.20 . 1 . . . . . . . . 4740 1 281 . 1 1 36 36 ARG HA H 1 4.10 0.01 . 1 . . . . . . . . 4740 1 282 . 1 1 36 36 ARG HB2 H 1 1.67 0.01 . 2 . . . . . . . . 4740 1 283 . 1 1 36 36 ARG HG2 H 1 1.54 0.01 . 2 . . . . . . . . 4740 1 284 . 1 1 37 37 ILE N N 15 127.3 0.25 . 1 . . . . . . . . 4740 1 285 . 1 1 37 37 ILE H H 1 8.49 0.01 . 1 . . . . . . . . 4740 1 286 . 1 1 37 37 ILE CA C 13 60.7 0.20 . 1 . . . . . . . . 4740 1 287 . 1 1 37 37 ILE HA H 1 4.35 0.01 . 1 . . . . . . . . 4740 1 288 . 1 1 37 37 ILE CB C 13 37.4 0.20 . 1 . . . . . . . . 4740 1 289 . 1 1 37 37 ILE HB H 1 1.91 0.01 . 1 . . . . . . . . 4740 1 290 . 1 1 37 37 ILE CG2 C 13 23.3 0.20 . 2 . . . . . . . . 4740 1 291 . 1 1 37 37 ILE HG21 H 1 1.03 0.01 . 1 . . . . . . . . 4740 1 292 . 1 1 37 37 ILE HG22 H 1 1.03 0.01 . 1 . . . . . . . . 4740 1 293 . 1 1 37 37 ILE HG23 H 1 1.03 0.01 . 1 . . . . . . . . 4740 1 294 . 1 1 37 37 ILE HG12 H 1 1.55 0.01 . 2 . . . . . . . . 4740 1 295 . 1 1 37 37 ILE HG13 H 1 1.26 0.01 . 2 . . . . . . . . 4740 1 296 . 1 1 37 37 ILE CD1 C 13 17.2 0.20 . 1 . . . . . . . . 4740 1 297 . 1 1 37 37 ILE HD11 H 1 0.77 0.01 . 1 . . . . . . . . 4740 1 298 . 1 1 37 37 ILE HD12 H 1 0.77 0.01 . 1 . . . . . . . . 4740 1 299 . 1 1 37 37 ILE HD13 H 1 0.77 0.01 . 1 . . . . . . . . 4740 1 300 . 1 1 38 38 PHE N N 15 128.1 0.25 . 1 . . . . . . . . 4740 1 301 . 1 1 38 38 PHE H H 1 9.12 0.01 . 1 . . . . . . . . 4740 1 302 . 1 1 38 38 PHE CA C 13 59.0 0.20 . 1 . . . . . . . . 4740 1 303 . 1 1 38 38 PHE HA H 1 4.56 0.01 . 1 . . . . . . . . 4740 1 304 . 1 1 38 38 PHE HB2 H 1 3.07 0.01 . 2 . . . . . . . . 4740 1 305 . 1 1 38 38 PHE HB3 H 1 2.66 0.01 . 2 . . . . . . . . 4740 1 306 . 1 1 38 38 PHE HD1 H 1 7.19 0.01 . 3 . . . . . . . . 4740 1 307 . 1 1 38 38 PHE HE1 H 1 7.38 0.01 . 3 . . . . . . . . 4740 1 308 . 1 1 38 38 PHE HZ H 1 7.24 0.01 . 1 . . . . . . . . 4740 1 309 . 1 1 39 39 GLY N N 15 107.0 0.25 . 1 . . . . . . . . 4740 1 310 . 1 1 39 39 GLY H H 1 7.65 0.01 . 1 . . . . . . . . 4740 1 311 . 1 1 39 39 GLY CA C 13 45.1 0.20 . 1 . . . . . . . . 4740 1 312 . 1 1 39 39 GLY HA3 H 1 4.25 0.01 . 2 . . . . . . . . 4740 1 313 . 1 1 39 39 GLY HA2 H 1 3.78 0.01 . 2 . . . . . . . . 4740 1 314 . 1 1 40 40 ARG N N 15 119.4 0.25 . 1 . . . . . . . . 4740 1 315 . 1 1 40 40 ARG H H 1 8.21 0.01 . 1 . . . . . . . . 4740 1 316 . 1 1 40 40 ARG CA C 13 54.6 0.20 . 1 . . . . . . . . 4740 1 317 . 1 1 40 40 ARG HA H 1 5.23 0.01 . 1 . . . . . . . . 4740 1 318 . 1 1 40 40 ARG CB C 13 34.1 0.20 . 1 . . . . . . . . 4740 1 319 . 1 1 40 40 ARG HB2 H 1 1.68 0.01 . 2 . . . . . . . . 4740 1 320 . 1 1 40 40 ARG HB3 H 1 1.46 0.01 . 2 . . . . . . . . 4740 1 321 . 1 1 40 40 ARG HG2 H 1 1.56 0.01 . 2 . . . . . . . . 4740 1 322 . 1 1 41 41 ALA N N 15 122.5 0.25 . 1 . . . . . . . . 4740 1 323 . 1 1 41 41 ALA H H 1 8.73 0.01 . 1 . . . . . . . . 4740 1 324 . 1 1 41 41 ALA CA C 13 50.4 0.20 . 1 . . . . . . . . 4740 1 325 . 1 1 41 41 ALA HA H 1 4.72 0.01 . 1 . . . . . . . . 4740 1 326 . 1 1 41 41 ALA CB C 13 28.4 0.20 . 1 . . . . . . . . 4740 1 327 . 1 1 41 41 ALA HB1 H 1 1.26 0.01 . 1 . . . . . . . . 4740 1 328 . 1 1 41 41 ALA HB2 H 1 1.26 0.01 . 1 . . . . . . . . 4740 1 329 . 1 1 41 41 ALA HB3 H 1 1.26 0.01 . 1 . . . . . . . . 4740 1 330 . 1 1 42 42 ASP N N 15 121.3 0.25 . 1 . . . . . . . . 4740 1 331 . 1 1 42 42 ASP H H 1 8.99 0.01 . 1 . . . . . . . . 4740 1 332 . 1 1 42 42 ASP CA C 13 55.4 0.20 . 1 . . . . . . . . 4740 1 333 . 1 1 42 42 ASP HA H 1 5.01 0.01 . 1 . . . . . . . . 4740 1 334 . 1 1 42 42 ASP CB C 13 42.1 0.20 . 1 . . . . . . . . 4740 1 335 . 1 1 42 42 ASP HB2 H 1 2.80 0.01 . 2 . . . . . . . . 4740 1 336 . 1 1 42 42 ASP HB3 H 1 2.68 0.01 . 2 . . . . . . . . 4740 1 337 . 1 1 43 43 ASP N N 15 114.8 0.25 . 1 . . . . . . . . 4740 1 338 . 1 1 43 43 ASP H H 1 7.40 0.01 . 1 . . . . . . . . 4740 1 339 . 1 1 43 43 ASP CA C 13 52.7 0.20 . 1 . . . . . . . . 4740 1 340 . 1 1 43 43 ASP HA H 1 4.97 0.01 . 1 . . . . . . . . 4740 1 341 . 1 1 43 43 ASP CB C 13 43.4 0.20 . 1 . . . . . . . . 4740 1 342 . 1 1 43 43 ASP HB2 H 1 2.85 0.01 . 2 . . . . . . . . 4740 1 343 . 1 1 44 44 PHE N N 15 122.5 0.25 . 1 . . . . . . . . 4740 1 344 . 1 1 44 44 PHE H H 1 8.81 0.01 . 1 . . . . . . . . 4740 1 345 . 1 1 44 44 PHE CA C 13 60.6 0.20 . 1 . . . . . . . . 4740 1 346 . 1 1 44 44 PHE HA H 1 3.19 0.01 . 1 . . . . . . . . 4740 1 347 . 1 1 44 44 PHE HB2 H 1 2.74 0.01 . 2 . . . . . . . . 4740 1 348 . 1 1 45 45 GLU N N 15 123.6 0.25 . 1 . . . . . . . . 4740 1 349 . 1 1 45 45 GLU H H 1 8.38 0.01 . 1 . . . . . . . . 4740 1 350 . 1 1 45 45 GLU CA C 13 59.8 0.20 . 1 . . . . . . . . 4740 1 351 . 1 1 45 45 GLU HA H 1 3.61 0.01 . 1 . . . . . . . . 4740 1 352 . 1 1 45 45 GLU HB2 H 1 1.98 0.01 . 2 . . . . . . . . 4740 1 353 . 1 1 45 45 GLU HB3 H 1 1.88 0.01 . 2 . . . . . . . . 4740 1 354 . 1 1 45 45 GLU HG2 H 1 2.17 0.01 . 2 . . . . . . . . 4740 1 355 . 1 1 46 46 GLU N N 15 122.4 0.25 . 1 . . . . . . . . 4740 1 356 . 1 1 46 46 GLU H H 1 8.37 0.01 . 1 . . . . . . . . 4740 1 357 . 1 1 46 46 GLU CA C 13 59.0 0.20 . 1 . . . . . . . . 4740 1 358 . 1 1 46 46 GLU HA H 1 3.93 0.01 . 1 . . . . . . . . 4740 1 359 . 1 1 46 46 GLU HB2 H 1 2.04 0.01 . 2 . . . . . . . . 4740 1 360 . 1 1 46 46 GLU HB3 H 1 1.89 0.01 . 2 . . . . . . . . 4740 1 361 . 1 1 46 46 GLU HG2 H 1 2.37 0.01 . 2 . . . . . . . . 4740 1 362 . 1 1 46 46 GLU HG3 H 1 2.17 0.01 . 2 . . . . . . . . 4740 1 363 . 1 1 47 47 ALA N N 15 122.4 0.25 . 1 . . . . . . . . 4740 1 364 . 1 1 47 47 ALA H H 1 7.81 0.01 . 1 . . . . . . . . 4740 1 365 . 1 1 47 47 ALA CA C 13 55.1 0.20 . 1 . . . . . . . . 4740 1 366 . 1 1 47 47 ALA HA H 1 3.47 0.01 . 1 . . . . . . . . 4740 1 367 . 1 1 47 47 ALA CB C 13 22.0 0.20 . 1 . . . . . . . . 4740 1 368 . 1 1 47 47 ALA HB1 H 1 0.54 0.01 . 1 . . . . . . . . 4740 1 369 . 1 1 47 47 ALA HB2 H 1 0.54 0.01 . 1 . . . . . . . . 4740 1 370 . 1 1 47 47 ALA HB3 H 1 0.54 0.01 . 1 . . . . . . . . 4740 1 371 . 1 1 48 48 SER N N 15 112.9 0.25 . 1 . . . . . . . . 4740 1 372 . 1 1 48 48 SER H H 1 7.78 0.01 . 1 . . . . . . . . 4740 1 373 . 1 1 48 48 SER CA C 13 61.4 0.20 . 1 . . . . . . . . 4740 1 374 . 1 1 48 48 SER HA H 1 3.56 0.01 . 1 . . . . . . . . 4740 1 375 . 1 1 48 48 SER CB C 13 62.2 0.20 . 1 . . . . . . . . 4740 1 376 . 1 1 48 48 SER HB2 H 1 3.40 0.01 . 2 . . . . . . . . 4740 1 377 . 1 1 49 49 GLU N N 15 124.1 0.25 . 1 . . . . . . . . 4740 1 378 . 1 1 49 49 GLU H H 1 7.51 0.01 . 1 . . . . . . . . 4740 1 379 . 1 1 49 49 GLU CA C 13 58.7 0.20 . 1 . . . . . . . . 4740 1 380 . 1 1 49 49 GLU HA H 1 4.09 0.01 . 1 . . . . . . . . 4740 1 381 . 1 1 49 49 GLU HB2 H 1 2.03 0.01 . 2 . . . . . . . . 4740 1 382 . 1 1 49 49 GLU HB3 H 1 1.95 0.01 . 2 . . . . . . . . 4740 1 383 . 1 1 49 49 GLU HG2 H 1 2.21 0.01 . 2 . . . . . . . . 4740 1 384 . 1 1 50 50 LEU N N 15 122.0 0.25 . 1 . . . . . . . . 4740 1 385 . 1 1 50 50 LEU H H 1 7.86 0.01 . 1 . . . . . . . . 4740 1 386 . 1 1 50 50 LEU CA C 13 58.1 0.20 . 1 . . . . . . . . 4740 1 387 . 1 1 50 50 LEU HA H 1 4.02 0.01 . 1 . . . . . . . . 4740 1 388 . 1 1 50 50 LEU CB C 13 41.6 0.20 . 1 . . . . . . . . 4740 1 389 . 1 1 50 50 LEU HB2 H 1 1.79 0.01 . 2 . . . . . . . . 4740 1 390 . 1 1 50 50 LEU HB3 H 1 1.36 0.01 . 2 . . . . . . . . 4740 1 391 . 1 1 50 50 LEU CD1 C 13 30.1 0.20 . 2 . . . . . . . . 4740 1 392 . 1 1 50 50 LEU HD11 H 1 0.81 0.01 . 2 . . . . . . . . 4740 1 393 . 1 1 50 50 LEU HD12 H 1 0.81 0.01 . 2 . . . . . . . . 4740 1 394 . 1 1 50 50 LEU HD13 H 1 0.81 0.01 . 2 . . . . . . . . 4740 1 395 . 1 1 50 50 LEU CD2 C 13 28.4 0.20 . 2 . . . . . . . . 4740 1 396 . 1 1 51 51 VAL N N 15 119.4 0.25 . 1 . . . . . . . . 4740 1 397 . 1 1 51 51 VAL H H 1 7.98 0.01 . 1 . . . . . . . . 4740 1 398 . 1 1 51 51 VAL CA C 13 61.9 0.20 . 1 . . . . . . . . 4740 1 399 . 1 1 51 51 VAL HA H 1 3.29 0.01 . 1 . . . . . . . . 4740 1 400 . 1 1 51 51 VAL CB C 13 32.0 0.20 . 1 . . . . . . . . 4740 1 401 . 1 1 51 51 VAL HB H 1 2.03 0.01 . 1 . . . . . . . . 4740 1 402 . 1 1 51 51 VAL CG1 C 13 29.0 0.20 . 1 . . . . . . . . 4740 1 403 . 1 1 51 51 VAL HG11 H 1 0.89 0.01 . 2 . . . . . . . . 4740 1 404 . 1 1 51 51 VAL HG12 H 1 0.89 0.01 . 2 . . . . . . . . 4740 1 405 . 1 1 51 51 VAL HG13 H 1 0.89 0.01 . 2 . . . . . . . . 4740 1 406 . 1 1 51 51 VAL HG21 H 1 0.79 0.01 . 2 . . . . . . . . 4740 1 407 . 1 1 51 51 VAL HG22 H 1 0.79 0.01 . 2 . . . . . . . . 4740 1 408 . 1 1 51 51 VAL HG23 H 1 0.79 0.01 . 2 . . . . . . . . 4740 1 409 . 1 1 52 52 ARG N N 15 120.4 0.25 . 1 . . . . . . . . 4740 1 410 . 1 1 52 52 ARG H H 1 7.53 0.01 . 1 . . . . . . . . 4740 1 411 . 1 1 52 52 ARG CA C 13 59.8 0.20 . 1 . . . . . . . . 4740 1 412 . 1 1 52 52 ARG HA H 1 3.90 0.01 . 1 . . . . . . . . 4740 1 413 . 1 1 52 52 ARG HB2 H 1 1.86 0.01 . 2 . . . . . . . . 4740 1 414 . 1 1 52 52 ARG HG2 H 1 1.46 0.01 . 2 . . . . . . . . 4740 1 415 . 1 1 53 53 LYS N N 15 119.7 0.25 . 1 . . . . . . . . 4740 1 416 . 1 1 53 53 LYS H H 1 7.95 0.01 . 1 . . . . . . . . 4740 1 417 . 1 1 53 53 LYS CA C 13 59.4 0.20 . 1 . . . . . . . . 4740 1 418 . 1 1 53 53 LYS HA H 1 3.92 0.01 . 1 . . . . . . . . 4740 1 419 . 1 1 53 53 LYS HB2 H 1 1.87 0.01 . 2 . . . . . . . . 4740 1 420 . 1 1 54 54 LEU N N 15 121.1 0.25 . 1 . . . . . . . . 4740 1 421 . 1 1 54 54 LEU H H 1 7.97 0.01 . 1 . . . . . . . . 4740 1 422 . 1 1 54 54 LEU CA C 13 56.8 0.20 . 1 . . . . . . . . 4740 1 423 . 1 1 54 54 LEU HA H 1 3.92 0.01 . 1 . . . . . . . . 4740 1 424 . 1 1 54 54 LEU CB C 13 41.4 0.20 . 1 . . . . . . . . 4740 1 425 . 1 1 54 54 LEU HB2 H 1 1.45 0.01 . 2 . . . . . . . . 4740 1 426 . 1 1 54 54 LEU HB3 H 1 1.31 0.01 . 2 . . . . . . . . 4740 1 427 . 1 1 54 54 LEU HG H 1 1.18 0.01 . 1 . . . . . . . . 4740 1 428 . 1 1 54 54 LEU CD1 C 13 28.7 0.20 . 2 . . . . . . . . 4740 1 429 . 1 1 54 54 LEU HD11 H 1 0.52 0.01 . 2 . . . . . . . . 4740 1 430 . 1 1 54 54 LEU HD12 H 1 0.52 0.01 . 2 . . . . . . . . 4740 1 431 . 1 1 54 54 LEU HD13 H 1 0.52 0.01 . 2 . . . . . . . . 4740 1 432 . 1 1 54 54 LEU CD2 C 13 29.8 0.20 . 2 . . . . . . . . 4740 1 433 . 1 1 54 54 LEU HD21 H 1 0.46 0.01 . 2 . . . . . . . . 4740 1 434 . 1 1 54 54 LEU HD22 H 1 0.46 0.01 . 2 . . . . . . . . 4740 1 435 . 1 1 54 54 LEU HD23 H 1 0.46 0.01 . 2 . . . . . . . . 4740 1 436 . 1 1 55 55 GLN N N 15 119.7 0.25 . 1 . . . . . . . . 4740 1 437 . 1 1 55 55 GLN H H 1 8.09 0.01 . 1 . . . . . . . . 4740 1 438 . 1 1 55 55 GLN CA C 13 57.3 0.20 . 1 . . . . . . . . 4740 1 439 . 1 1 55 55 GLN HA H 1 4.14 0.01 . 1 . . . . . . . . 4740 1 440 . 1 1 55 55 GLN CB C 13 29.6 0.20 . 1 . . . . . . . . 4740 1 441 . 1 1 55 55 GLN HB2 H 1 2.24 0.01 . 2 . . . . . . . . 4740 1 442 . 1 1 55 55 GLN HB3 H 1 2.12 0.01 . 2 . . . . . . . . 4740 1 443 . 1 1 55 55 GLN CG C 13 34.1 0.20 . 1 . . . . . . . . 4740 1 444 . 1 1 55 55 GLN HG2 H 1 2.45 0.01 . 2 . . . . . . . . 4740 1 445 . 1 1 55 55 GLN HE21 H 1 6.69 0.01 . 1 . . . . . . . . 4740 1 446 . 1 1 55 55 GLN HE22 H 1 7.44 0.01 . 1 . . . . . . . . 4740 1 447 . 1 1 56 56 GLU N N 15 119.2 0.25 . 1 . . . . . . . . 4740 1 448 . 1 1 56 56 GLU H H 1 7.84 0.01 . 1 . . . . . . . . 4740 1 449 . 1 1 56 56 GLU CA C 13 57.5 0.20 . 1 . . . . . . . . 4740 1 450 . 1 1 56 56 GLU HA H 1 4.13 0.01 . 1 . . . . . . . . 4740 1 451 . 1 1 56 56 GLU HB2 H 1 2.09 0.01 . 2 . . . . . . . . 4740 1 452 . 1 1 56 56 GLU HB3 H 1 2.01 0.01 . 2 . . . . . . . . 4740 1 453 . 1 1 56 56 GLU HG2 H 1 2.24 0.01 . 2 . . . . . . . . 4740 1 454 . 1 1 57 57 GLU N N 15 121.3 0.25 . 1 . . . . . . . . 4740 1 455 . 1 1 57 57 GLU H H 1 7.80 0.01 . 1 . . . . . . . . 4740 1 456 . 1 1 57 57 GLU CA C 13 57.3 0.20 . 1 . . . . . . . . 4740 1 457 . 1 1 57 57 GLU HA H 1 4.12 0.01 . 1 . . . . . . . . 4740 1 458 . 1 1 57 57 GLU HB2 H 1 1.98 0.01 . 2 . . . . . . . . 4740 1 459 . 1 1 57 57 GLU HG2 H 1 2.32 0.01 . 2 . . . . . . . . 4740 1 460 . 1 1 58 58 LYS N N 15 121.5 0.25 . 1 . . . . . . . . 4740 1 461 . 1 1 58 58 LYS H H 1 7.96 0.01 . 1 . . . . . . . . 4740 1 462 . 1 1 58 58 LYS CA C 13 56.5 0.20 . 1 . . . . . . . . 4740 1 463 . 1 1 58 58 LYS HA H 1 4.13 0.01 . 1 . . . . . . . . 4740 1 464 . 1 1 58 58 LYS CB C 13 32.5 0.20 . 1 . . . . . . . . 4740 1 465 . 1 1 58 58 LYS HB2 H 1 1.60 0.01 . 2 . . . . . . . . 4740 1 466 . 1 1 59 59 TYR N N 15 120.8 0.25 . 1 . . . . . . . . 4740 1 467 . 1 1 59 59 TYR H H 1 8.07 0.01 . 1 . . . . . . . . 4740 1 468 . 1 1 59 59 TYR CA C 13 58.1 0.20 . 1 . . . . . . . . 4740 1 469 . 1 1 59 59 TYR HA H 1 4.52 0.01 . 1 . . . . . . . . 4740 1 470 . 1 1 59 59 TYR CB C 13 38.7 0.20 . 1 . . . . . . . . 4740 1 471 . 1 1 59 59 TYR HB2 H 1 3.05 0.01 . 2 . . . . . . . . 4740 1 472 . 1 1 59 59 TYR HB3 H 1 2.87 0.01 . 2 . . . . . . . . 4740 1 473 . 1 1 60 60 GLY N N 15 111.5 0.25 . 1 . . . . . . . . 4740 1 474 . 1 1 60 60 GLY H H 1 8.17 0.01 . 1 . . . . . . . . 4740 1 475 . 1 1 60 60 GLY CA C 13 45.5 0.20 . 1 . . . . . . . . 4740 1 476 . 1 1 60 60 GLY HA3 H 1 4.25 0.01 . 2 . . . . . . . . 4740 1 477 . 1 1 60 60 GLY HA2 H 1 3.89 0.01 . 2 . . . . . . . . 4740 1 478 . 1 1 61 61 SER N N 15 116.3 0.25 . 1 . . . . . . . . 4740 1 479 . 1 1 61 61 SER H H 1 8.07 0.01 . 1 . . . . . . . . 4740 1 480 . 1 1 61 61 SER CA C 13 62.8 0.20 . 1 . . . . . . . . 4740 1 481 . 1 1 61 61 SER HA H 1 4.38 0.01 . 1 . . . . . . . . 4740 1 482 . 1 1 61 61 SER HB2 H 1 3.94 0.01 . 2 . . . . . . . . 4740 1 483 . 1 1 64 64 PHE N N 15 122.2 0.25 . 1 . . . . . . . . 4740 1 484 . 1 1 64 64 PHE H H 1 8.07 0.01 . 1 . . . . . . . . 4740 1 485 . 1 1 64 64 PHE CA C 13 57.0 0.20 . 1 . . . . . . . . 4740 1 486 . 1 1 64 64 PHE HA H 1 4.63 0.01 . 1 . . . . . . . . 4740 1 487 . 1 1 64 64 PHE HB2 H 1 3.15 0.01 . 2 . . . . . . . . 4740 1 488 . 1 1 64 64 PHE HB3 H 1 2.92 0.01 . 2 . . . . . . . . 4740 1 489 . 1 1 65 65 THR N N 15 116.8 0.25 . 1 . . . . . . . . 4740 1 490 . 1 1 65 65 THR H H 1 7.97 0.01 . 1 . . . . . . . . 4740 1 491 . 1 1 65 65 THR CA C 13 61.4 0.20 . 1 . . . . . . . . 4740 1 492 . 1 1 65 65 THR HA H 1 4.28 0.01 . 1 . . . . . . . . 4740 1 493 . 1 1 65 65 THR CB C 13 64.8 0.20 . 1 . . . . . . . . 4740 1 494 . 1 1 65 65 THR HB H 1 4.08 0.01 . 1 . . . . . . . . 4740 1 495 . 1 1 65 65 THR CG2 C 13 26.5 0.20 . 1 . . . . . . . . 4740 1 496 . 1 1 65 65 THR HG21 H 1 1.09 0.01 . 1 . . . . . . . . 4740 1 497 . 1 1 65 65 THR HG22 H 1 1.09 0.01 . 1 . . . . . . . . 4740 1 498 . 1 1 65 65 THR HG23 H 1 1.09 0.01 . 1 . . . . . . . . 4740 1 499 . 1 1 66 66 ASN N N 15 123.1 0.25 . 1 . . . . . . . . 4740 1 500 . 1 1 66 66 ASN H H 1 8.36 0.01 . 1 . . . . . . . . 4740 1 501 . 1 1 66 66 ASN CA C 13 51.0 0.20 . 1 . . . . . . . . 4740 1 502 . 1 1 66 66 ASN HA H 1 4.88 0.01 . 1 . . . . . . . . 4740 1 503 . 1 1 66 66 ASN CB C 13 38.7 0.20 . 1 . . . . . . . . 4740 1 504 . 1 1 66 66 ASN HB2 H 1 2.80 0.01 . 2 . . . . . . . . 4740 1 505 . 1 1 66 66 ASN HB3 H 1 2.62 0.01 . 2 . . . . . . . . 4740 1 506 . 1 1 67 67 PRO CB C 13 32.1 0.20 . 1 . . . . . . . . 4740 1 507 . 1 1 68 68 SER N N 15 116.6 0.25 . 1 . . . . . . . . 4740 1 508 . 1 1 68 68 SER H H 1 8.24 0.01 . 1 . . . . . . . . 4740 1 509 . 1 1 68 68 SER CA C 13 58.4 0.20 . 1 . . . . . . . . 4740 1 510 . 1 1 68 68 SER HA H 1 4.39 0.01 . 1 . . . . . . . . 4740 1 511 . 1 1 68 68 SER HB2 H 1 3.83 0.01 . 2 . . . . . . . . 4740 1 512 . 1 1 69 69 LYS N N 15 124.1 0.25 . 1 . . . . . . . . 4740 1 513 . 1 1 69 69 LYS H H 1 8.08 0.01 . 1 . . . . . . . . 4740 1 514 . 1 1 69 69 LYS CA C 13 56.0 0.20 . 1 . . . . . . . . 4740 1 515 . 1 1 69 69 LYS HA H 1 4.29 0.01 . 1 . . . . . . . . 4740 1 516 . 1 1 69 69 LYS CB C 13 33.0 0.20 . 1 . . . . . . . . 4740 1 517 . 1 1 69 69 LYS HB2 H 1 1.79 0.01 . 2 . . . . . . . . 4740 1 518 . 1 1 69 69 LYS HG2 H 1 1.69 0.01 . 2 . . . . . . . . 4740 1 519 . 1 1 70 70 ARG N N 15 124.3 0.25 . 1 . . . . . . . . 4740 1 520 . 1 1 70 70 ARG H H 1 8.28 0.01 . 1 . . . . . . . . 4740 1 521 . 1 1 70 70 ARG CA C 13 56.1 0.20 . 1 . . . . . . . . 4740 1 522 . 1 1 70 70 ARG HA H 1 4.28 0.01 . 1 . . . . . . . . 4740 1 523 . 1 1 71 71 GLU N N 15 128.3 0.25 . 1 . . . . . . . . 4740 1 524 . 1 1 71 71 GLU H H 1 7.91 0.01 . 1 . . . . . . . . 4740 1 525 . 1 1 71 71 GLU CA C 13 57.8 0.20 . 1 . . . . . . . . 4740 1 526 . 1 1 71 71 GLU HA H 1 4.04 0.01 . 1 . . . . . . . . 4740 1 stop_ save_ ######################## # Coupling constants # ######################## save_J_values _Coupling_constant_list.Sf_category coupling_constants _Coupling_constant_list.Sf_framecode J_values _Coupling_constant_list.Entry_ID 4740 _Coupling_constant_list.ID 1 _Coupling_constant_list.Sample_condition_list_ID 1 _Coupling_constant_list.Sample_condition_list_label $sample_cond_1 _Coupling_constant_list.Spectrometer_frequency_1H 500 _Coupling_constant_list.Details . _Coupling_constant_list.Text_data_format . _Coupling_constant_list.Text_data . loop_ _Coupling_constant_experiment.Experiment_ID _Coupling_constant_experiment.Experiment_name _Coupling_constant_experiment.Sample_ID _Coupling_constant_experiment.Sample_label _Coupling_constant_experiment.Sample_state _Coupling_constant_experiment.Entry_ID _Coupling_constant_experiment.Coupling_constant_list_ID . . 3 $sample_3 . 4740 1 stop_ loop_ _Coupling_constant.ID _Coupling_constant.Code _Coupling_constant.Assembly_atom_ID_1 _Coupling_constant.Entity_assembly_ID_1 _Coupling_constant.Entity_ID_1 _Coupling_constant.Comp_index_ID_1 _Coupling_constant.Seq_ID_1 _Coupling_constant.Comp_ID_1 _Coupling_constant.Atom_ID_1 _Coupling_constant.Atom_type_1 _Coupling_constant.Atom_isotope_number_1 _Coupling_constant.Ambiguity_code_1 _Coupling_constant.Assembly_atom_ID_2 _Coupling_constant.Entity_assembly_ID_2 _Coupling_constant.Entity_ID_2 _Coupling_constant.Comp_index_ID_2 _Coupling_constant.Seq_ID_2 _Coupling_constant.Comp_ID_2 _Coupling_constant.Atom_ID_2 _Coupling_constant.Atom_type_2 _Coupling_constant.Atom_isotope_number_2 _Coupling_constant.Ambiguity_code_2 _Coupling_constant.Val _Coupling_constant.Val_min _Coupling_constant.Val_max _Coupling_constant.Val_err _Coupling_constant.Resonance_ID_1 _Coupling_constant.Resonance_ID_2 _Coupling_constant.Auth_entity_assembly_ID_1 _Coupling_constant.Auth_seq_ID_1 _Coupling_constant.Auth_comp_ID_1 _Coupling_constant.Auth_atom_ID_1 _Coupling_constant.Auth_entity_assembly_ID_2 _Coupling_constant.Auth_seq_ID_2 _Coupling_constant.Auth_comp_ID_2 _Coupling_constant.Auth_atom_ID_2 _Coupling_constant.Details _Coupling_constant.Entry_ID _Coupling_constant.Coupling_constant_list_ID 1 3JHNHA . 1 1 2 2 TYR H . . . . 1 1 2 2 TYR HA . . . 9.6 . . 0.5 . . . . . . . . . . . 4740 1 2 3JHNHA . 1 1 3 3 ILE H . . . . 1 1 3 3 ILE HA . . . 9.3 . . 0.5 . . . . . . . . . . . 4740 1 3 3JHNHA . 1 1 4 4 ILE H . . . . 1 1 4 4 ILE HA . . . 9.9 . . 0.5 . . . . . . . . . . . 4740 1 4 3JHNHA . 1 1 5 5 PHE H . . . . 1 1 5 5 PHE HA . . . 8.0 . . 0.5 . . . . . . . . . . . 4740 1 5 3JHNHA . 1 1 6 6 ARG H . . . . 1 1 6 6 ARG HA . . . 9.0 . . 0.5 . . . . . . . . . . . 4740 1 6 3JHNHA . 1 1 7 7 CYS H . . . . 1 1 7 7 CYS HA . . . 6.5 . . 0.5 . . . . . . . . . . . 4740 1 7 3JHNHA . 1 1 8 8 ASP H . . . . 1 1 8 8 ASP HA . . . 5.6 . . 0.5 . . . . . . . . . . . 4740 1 8 3JHNHA . 1 1 9 9 CYS H . . . . 1 1 9 9 CYS HA . . . 5.6 . . 0.5 . . . . . . . . . . . 4740 1 9 3JHNHA . 1 1 11 11 ARG H . . . . 1 1 11 11 ARG HA . . . 6.1 . . 0.5 . . . . . . . . . . . 4740 1 10 3JHNHA . 1 1 12 12 ALA H . . . . 1 1 12 12 ALA HA . . . 7.5 . . 0.5 . . . . . . . . . . . 4740 1 11 3JHNHA . 1 1 13 13 LEU H . . . . 1 1 13 13 LEU HA . . . 9.1 . . 0.5 . . . . . . . . . . . 4740 1 12 3JHNHA . 1 1 14 14 TYR H . . . . 1 1 14 14 TYR HA . . . 9.4 . . 0.5 . . . . . . . . . . . 4740 1 13 3JHNHA . 1 1 15 15 SER H . . . . 1 1 15 15 SER HA . . . 7.6 . . 0.5 . . . . . . . . . . . 4740 1 14 3JHNHA . 1 1 16 16 ARG H . . . . 1 1 16 16 ARG HA . . . 6.0 . . 0.5 . . . . . . . . . . . 4740 1 15 3JHNHA . 1 1 17 17 GLU H . . . . 1 1 17 17 GLU HA . . . 3.3 . . 0.5 . . . . . . . . . . . 4740 1 16 3JHNHA . 1 1 19 19 ALA H . . . . 1 1 19 19 ALA HA . . . 5.9 . . 0.5 . . . . . . . . . . . 4740 1 17 3JHNHA . 1 1 20 20 LYS H . . . . 1 1 20 20 LYS HA . . . 7.9 . . 0.5 . . . . . . . . . . . 4740 1 18 3JHNHA . 1 1 21 21 THR H . . . . 1 1 21 21 THR HA . . . 8.8 . . 0.5 . . . . . . . . . . . 4740 1 19 3JHNHA . 1 1 22 22 ARG H . . . . 1 1 22 22 ARG HA . . . 8.2 . . 0.5 . . . . . . . . . . . 4740 1 20 3JHNHA . 1 1 23 23 LYS H . . . . 1 1 23 23 LYS HA . . . 8.1 . . 0.5 . . . . . . . . . . . 4740 1 21 3JHNHA . 1 1 24 24 CYS H . . . . 1 1 24 24 CYS HA . . . 9.2 . . 0.5 . . . . . . . . . . . 4740 1 22 3JHNHA . 1 1 25 25 VAL H . . . . 1 1 25 25 VAL HA . . . 5.4 . . 0.5 . . . . . . . . . . . 4740 1 23 3JHNHA . 1 1 26 26 CYS H . . . . 1 1 26 26 CYS HA . . . 5.3 . . 0.5 . . . . . . . . . . . 4740 1 24 3JHNHA . 1 1 28 28 ARG H . . . . 1 1 28 28 ARG HA . . . 4.8 . . 0.5 . . . . . . . . . . . 4740 1 25 3JHNHA . 1 1 29 29 THR H . . . . 1 1 29 29 THR HA . . . 9.1 . . 0.5 . . . . . . . . . . . 4740 1 26 3JHNHA . 1 1 30 30 VAL H . . . . 1 1 30 30 VAL HA . . . 8.9 . . 0.5 . . . . . . . . . . . 4740 1 27 3JHNHA . 1 1 31 31 ASN H . . . . 1 1 31 31 ASN HA . . . 7.9 . . 0.5 . . . . . . . . . . . 4740 1 28 3JHNHA . 1 1 32 32 VAL H . . . . 1 1 32 32 VAL HA . . . 4.2 . . 0.5 . . . . . . . . . . . 4740 1 29 3JHNHA . 1 1 33 33 LYS H . . . . 1 1 33 33 LYS HA . . . 3.9 . . 0.5 . . . . . . . . . . . 4740 1 30 3JHNHA . 1 1 34 34 ASP H . . . . 1 1 34 34 ASP HA . . . 8.7 . . 0.5 . . . . . . . . . . . 4740 1 31 3JHNHA . 1 1 35 35 ARG H . . . . 1 1 35 35 ARG HA . . . 7.4 . . 0.5 . . . . . . . . . . . 4740 1 32 3JHNHA . 1 1 36 36 ARG H . . . . 1 1 36 36 ARG HA . . . 5.9 . . 0.5 . . . . . . . . . . . 4740 1 33 3JHNHA . 1 1 37 37 ILE H . . . . 1 1 37 37 ILE HA . . . 7.8 . . 0.5 . . . . . . . . . . . 4740 1 34 3JHNHA . 1 1 38 38 PHE H . . . . 1 1 38 38 PHE HA . . . 8.6 . . 0.5 . . . . . . . . . . . 4740 1 35 3JHNHA . 1 1 40 40 ARG H . . . . 1 1 40 40 ARG HA . . . 8.4 . . 0.5 . . . . . . . . . . . 4740 1 36 3JHNHA . 1 1 41 41 ALA H . . . . 1 1 41 41 ALA HA . . . 8.6 . . 0.5 . . . . . . . . . . . 4740 1 37 3JHNHA . 1 1 42 42 ASP H . . . . 1 1 42 42 ASP HA . . . 7.2 . . 0.5 . . . . . . . . . . . 4740 1 38 3JHNHA . 1 1 43 43 ASP H . . . . 1 1 43 43 ASP HA . . . 7.2 . . 0.5 . . . . . . . . . . . 4740 1 39 3JHNHA . 1 1 44 44 PHE H . . . . 1 1 44 44 PHE HA . . . 3.5 . . 0.5 . . . . . . . . . . . 4740 1 40 3JHNHA . 1 1 45 45 GLU H . . . . 1 1 45 45 GLU HA . . . 5.0 . . 0.5 . . . . . . . . . . . 4740 1 41 3JHNHA . 1 1 46 46 GLU H . . . . 1 1 46 46 GLU HA . . . 5.3 . . 0.5 . . . . . . . . . . . 4740 1 42 3JHNHA . 1 1 47 47 ALA H . . . . 1 1 47 47 ALA HA . . . 3.8 . . 0.5 . . . . . . . . . . . 4740 1 43 3JHNHA . 1 1 48 48 SER H . . . . 1 1 48 48 SER HA . . . 4.0 . . 0.5 . . . . . . . . . . . 4740 1 44 3JHNHA . 1 1 49 49 GLU H . . . . 1 1 49 49 GLU HA . . . 5.5 . . 0.5 . . . . . . . . . . . 4740 1 45 3JHNHA . 1 1 50 50 LEU H . . . . 1 1 50 50 LEU HA . . . 5.2 . . 0.5 . . . . . . . . . . . 4740 1 46 3JHNHA . 1 1 51 51 VAL H . . . . 1 1 51 51 VAL HA . . . 5.0 . . 0.5 . . . . . . . . . . . 4740 1 47 3JHNHA . 1 1 52 52 ARG H . . . . 1 1 52 52 ARG HA . . . 4.7 . . 0.5 . . . . . . . . . . . 4740 1 48 3JHNHA . 1 1 53 53 LYS H . . . . 1 1 53 53 LYS HA . . . 5.1 . . 0.5 . . . . . . . . . . . 4740 1 49 3JHNHA . 1 1 54 54 LEU H . . . . 1 1 54 54 LEU HA . . . 4.7 . . 0.5 . . . . . . . . . . . 4740 1 50 3JHNHA . 1 1 55 55 GLN H . . . . 1 1 55 55 GLN HA . . . 5.2 . . 0.5 . . . . . . . . . . . 4740 1 51 3JHNHA . 1 1 56 56 GLU H . . . . 1 1 56 56 GLU HA . . . 6.4 . . 0.5 . . . . . . . . . . . 4740 1 52 3JHNHA . 1 1 57 57 GLU H . . . . 1 1 57 57 GLU HA . . . 6.4 . . 0.5 . . . . . . . . . . . 4740 1 53 3JHNHA . 1 1 58 58 LYS H . . . . 1 1 58 58 LYS HA . . . 6.8 . . 0.5 . . . . . . . . . . . 4740 1 54 3JHNHA . 1 1 59 59 TYR H . . . . 1 1 59 59 TYR HA . . . 8.1 . . 0.5 . . . . . . . . . . . 4740 1 55 3JHNHA . 1 1 61 61 SER H . . . . 1 1 61 61 SER HA . . . 8.0 . . 0.5 . . . . . . . . . . . 4740 1 56 3JHNHA . 1 1 65 65 THR H . . . . 1 1 65 65 THR HA . . . 8.9 . . 0.5 . . . . . . . . . . . 4740 1 57 3JHNHA . 1 1 68 68 SER H . . . . 1 1 68 68 SER HA . . . 7.2 . . 0.5 . . . . . . . . . . . 4740 1 58 3JHNHA . 1 1 69 69 LYS H . . . . 1 1 69 69 LYS HA . . . 8.0 . . 0.5 . . . . . . . . . . . 4740 1 59 3JHNHA . 1 1 70 70 ARG H . . . . 1 1 70 70 ARG HA . . . 7.2 . . 0.5 . . . . . . . . . . . 4740 1 60 3JHNHA . 1 1 71 71 GLU H . . . . 1 1 71 71 GLU HA . . . 8.2 . . 0.5 . . . . . . . . . . . 4740 1 stop_ save_