data_30737 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30737 _Entry.Title ; Dimeric form of the trans-stabilized Hemolysin II C-terminal domain ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-03-24 _Entry.Accession_date 2020-03-24 _Entry.Last_release_date 2020-04-14 _Entry.Original_release_date 2020-04-14 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_experimental_methods.ID _Entry_experimental_methods.Method _Entry_experimental_methods.Subtype _Entry_experimental_methods.Entry_ID 1 'SOLUTION NMR' 'SOLUTION NMR' 30737 stop_ loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 A. Kaplan A. R. . . 30737 2 A. Alexandrescu A. T. . . 30737 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID TOXIN . 30737 'domain swapped dimer' . 30737 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30737 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 241 30737 '15N chemical shifts' 91 30737 '1H chemical shifts' 92 30737 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2022-07-01 2020-03-24 update BMRB 'update entry citation' 30737 1 . . 2021-03-19 2020-03-24 original author 'original release' 30737 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6WA1 . 30737 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30737 _Citation.ID 1 _Citation.Name . _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 28607368 _Citation.DOI 10.1038/s41598-017-02917-4 _Citation.Full_citation . _Citation.Title ; NMR structure of the Bacillus cereus hemolysin II C-terminal domain reveals a novel fold. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Sci. Rep.' _Citation.Journal_name_full . _Citation.Journal_volume 7 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN 2045-2322 _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 3277 _Citation.Page_last 3277 _Citation.Year 2017 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 A. Kaplan A. R. . . 30737 1 2 K. Kaus K. . . . 30737 1 3 S. De S. . . . 30737 1 4 R. Olson R. . . . 30737 1 5 A. Alexandrescu A. T. . . 30737 1 stop_ save_ save_citation_2 _Citation.Sf_category citations _Citation.Sf_framecode citation_2 _Citation.Entry_ID 30737 _Citation.ID 2 _Citation.Name . _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 24234348 _Citation.DOI 10.1007/s12104-013-9530-2 _Citation.Full_citation . _Citation.Title ; NMR assignments for the cis and trans forms of the hemolysin II C-terminal domain. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biomol.Nmr Assign.' _Citation.Journal_name_full . _Citation.Journal_volume 8 _Citation.Journal_issue 2 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1874-270X _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 419 _Citation.Page_last 423 _Citation.Year 2014 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 A. Kaplan A. R. . . 30737 2 2 M. Maciejewski M. W. . . 30737 2 3 R. Olson R. . . . 30737 2 4 A. Alexandrescu A. T. . . 30737 2 stop_ save_ save_citation_3 _Citation.Sf_category citations _Citation.Sf_framecode citation_3 _Citation.Entry_ID 30737 _Citation.ID 3 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 33733504 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Protein yoga: Conformational versatility of the Hemolysin II C-terminal domain detailed by NMR structures for multiple states ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Protein Sci.' _Citation.Journal_name_full . _Citation.Journal_volume 30 _Citation.Journal_issue 5 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD 0353 _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 990 _Citation.Page_last 1005 _Citation.Year 2021 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 A. Kaplan A. R. . . 30737 3 2 R. Olson R. . . . 30737 3 3 A. Alexandrescu A. T. . . 30737 3 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30737 _Assembly.ID 1 _Assembly.Name 'Hemolysin II' _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 . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'entity_1, 1' 1 $entity_1 A A yes . . . . . . 30737 1 2 'entity_1, 2' 1 $entity_1 B B yes . . . . . . 30737 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30737 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A,B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; DNQKALEEQMNSINSVNDKL NKGKGKLSLSMNGNQLKATS SNAGYGISYEDKNWGIFVNG EKVYTFNEKSTVGNISNDIN KLNIKGMYIEIKQI ; _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 no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 94 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment 'C-terminal domain (UNP residues 319-412)' _Entity.Mutation P87M _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 10461.706 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . ASP . 30737 1 2 . ASN . 30737 1 3 . GLN . 30737 1 4 . LYS . 30737 1 5 . ALA . 30737 1 6 . LEU . 30737 1 7 . GLU . 30737 1 8 . GLU . 30737 1 9 . GLN . 30737 1 10 . MET . 30737 1 11 . ASN . 30737 1 12 . SER . 30737 1 13 . ILE . 30737 1 14 . ASN . 30737 1 15 . SER . 30737 1 16 . VAL . 30737 1 17 . ASN . 30737 1 18 . ASP . 30737 1 19 . LYS . 30737 1 20 . LEU . 30737 1 21 . ASN . 30737 1 22 . LYS . 30737 1 23 . GLY . 30737 1 24 . LYS . 30737 1 25 . GLY . 30737 1 26 . LYS . 30737 1 27 . LEU . 30737 1 28 . SER . 30737 1 29 . LEU . 30737 1 30 . SER . 30737 1 31 . MET . 30737 1 32 . ASN . 30737 1 33 . GLY . 30737 1 34 . ASN . 30737 1 35 . GLN . 30737 1 36 . LEU . 30737 1 37 . LYS . 30737 1 38 . ALA . 30737 1 39 . THR . 30737 1 40 . SER . 30737 1 41 . SER . 30737 1 42 . ASN . 30737 1 43 . ALA . 30737 1 44 . GLY . 30737 1 45 . TYR . 30737 1 46 . GLY . 30737 1 47 . ILE . 30737 1 48 . SER . 30737 1 49 . TYR . 30737 1 50 . GLU . 30737 1 51 . ASP . 30737 1 52 . LYS . 30737 1 53 . ASN . 30737 1 54 . TRP . 30737 1 55 . GLY . 30737 1 56 . ILE . 30737 1 57 . PHE . 30737 1 58 . VAL . 30737 1 59 . ASN . 30737 1 60 . GLY . 30737 1 61 . GLU . 30737 1 62 . LYS . 30737 1 63 . VAL . 30737 1 64 . TYR . 30737 1 65 . THR . 30737 1 66 . PHE . 30737 1 67 . ASN . 30737 1 68 . GLU . 30737 1 69 . LYS . 30737 1 70 . SER . 30737 1 71 . THR . 30737 1 72 . VAL . 30737 1 73 . GLY . 30737 1 74 . ASN . 30737 1 75 . ILE . 30737 1 76 . SER . 30737 1 77 . ASN . 30737 1 78 . ASP . 30737 1 79 . ILE . 30737 1 80 . ASN . 30737 1 81 . LYS . 30737 1 82 . LEU . 30737 1 83 . ASN . 30737 1 84 . ILE . 30737 1 85 . LYS . 30737 1 86 . GLY . 30737 1 87 . MET . 30737 1 88 . TYR . 30737 1 89 . ILE . 30737 1 90 . GLU . 30737 1 91 . ILE . 30737 1 92 . LYS . 30737 1 93 . GLN . 30737 1 94 . ILE . 30737 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 . ASP 1 1 30737 1 . ASN 2 2 30737 1 . GLN 3 3 30737 1 . LYS 4 4 30737 1 . ALA 5 5 30737 1 . LEU 6 6 30737 1 . GLU 7 7 30737 1 . GLU 8 8 30737 1 . GLN 9 9 30737 1 . MET 10 10 30737 1 . ASN 11 11 30737 1 . SER 12 12 30737 1 . ILE 13 13 30737 1 . ASN 14 14 30737 1 . SER 15 15 30737 1 . VAL 16 16 30737 1 . ASN 17 17 30737 1 . ASP 18 18 30737 1 . LYS 19 19 30737 1 . LEU 20 20 30737 1 . ASN 21 21 30737 1 . LYS 22 22 30737 1 . GLY 23 23 30737 1 . LYS 24 24 30737 1 . GLY 25 25 30737 1 . LYS 26 26 30737 1 . LEU 27 27 30737 1 . SER 28 28 30737 1 . LEU 29 29 30737 1 . SER 30 30 30737 1 . MET 31 31 30737 1 . ASN 32 32 30737 1 . GLY 33 33 30737 1 . ASN 34 34 30737 1 . GLN 35 35 30737 1 . LEU 36 36 30737 1 . LYS 37 37 30737 1 . ALA 38 38 30737 1 . THR 39 39 30737 1 . SER 40 40 30737 1 . SER 41 41 30737 1 . ASN 42 42 30737 1 . ALA 43 43 30737 1 . GLY 44 44 30737 1 . TYR 45 45 30737 1 . GLY 46 46 30737 1 . ILE 47 47 30737 1 . SER 48 48 30737 1 . TYR 49 49 30737 1 . GLU 50 50 30737 1 . ASP 51 51 30737 1 . LYS 52 52 30737 1 . ASN 53 53 30737 1 . TRP 54 54 30737 1 . GLY 55 55 30737 1 . ILE 56 56 30737 1 . PHE 57 57 30737 1 . VAL 58 58 30737 1 . ASN 59 59 30737 1 . GLY 60 60 30737 1 . GLU 61 61 30737 1 . LYS 62 62 30737 1 . VAL 63 63 30737 1 . TYR 64 64 30737 1 . THR 65 65 30737 1 . PHE 66 66 30737 1 . ASN 67 67 30737 1 . GLU 68 68 30737 1 . LYS 69 69 30737 1 . SER 70 70 30737 1 . THR 71 71 30737 1 . VAL 72 72 30737 1 . GLY 73 73 30737 1 . ASN 74 74 30737 1 . ILE 75 75 30737 1 . SER 76 76 30737 1 . ASN 77 77 30737 1 . ASP 78 78 30737 1 . ILE 79 79 30737 1 . ASN 80 80 30737 1 . LYS 81 81 30737 1 . LEU 82 82 30737 1 . ASN 83 83 30737 1 . ILE 84 84 30737 1 . LYS 85 85 30737 1 . GLY 86 86 30737 1 . MET 87 87 30737 1 . TYR 88 88 30737 1 . ILE 89 89 30737 1 . GLU 90 90 30737 1 . ILE 91 91 30737 1 . LYS 92 92 30737 1 . GLN 93 93 30737 1 . ILE 94 94 30737 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 30737 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 226900 organism . 'Bacillus cereus' 'Bacillus cereus' . . Bacteria . Bacillus cereus 'ATCC 14579 / DSM 31 / JCM 2152 / NBRC 15305 / NCIMB 9373 / NRRL B-3711' . . . . . . 14579 . . . BC_3523 . 30737 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 30737 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli BL21' . . 511693 . . BL21 . . plasmid . . pET28b . . . 30737 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30737 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 0.8 mM [U-99% 13C; U-99% 15N] HlyIIC, 20 mM sodium phosphate, 1 mM EDTA, 0.05 % w/v sodium azide, 1 mM AEBSF protease inhibitor, 90% H2O/10% D2O ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 HlyIIC '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 0.8 . . mM . . . . 30737 1 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 30737 1 3 EDTA 'natural abundance' . . . . . . 1 . . mM . . . . 30737 1 4 'sodium azide' 'natural abundance' . . . . . . 0.05 . . '% w/v' . . . . 30737 1 5 'AEBSF protease inhibitor' 'natural abundance' . . . . . . 1 . . mM . . . . 30737 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 30737 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0 . M 30737 1 pH 6.5 . pH 30737 1 pressure 1 . atm 30737 1 temperature 303.15 . K 30737 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30737 _Software.ID 1 _Software.Type . _Software.Name 'CcpNmr Analysis' _Software.Version 2.4 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 30737 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 30737 1 'data analysis' . 30737 1 'peak picking' . 30737 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30737 _Software.ID 2 _Software.Type . _Software.Name TALOS _Software.Version TALOS-N _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Cornilescu, Delaglio and Bax' . . 30737 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'geometry optimization' . 30737 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30737 _Software.ID 3 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 30737 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 30737 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30737 _Software.ID 4 _Software.Type . _Software.Name NMRDraw _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 30737 4 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 30737 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 30737 _Software.ID 5 _Software.Type . _Software.Name 'X-PLOR NIH' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 30737 5 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 30737 5 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 30737 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 30737 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . 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 Varian INOVA . 600 . . . 30737 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 30737 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30737 1 2 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30737 1 3 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30737 1 4 '3D 1H-15N NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30737 1 5 '3D 1H-15N TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30737 1 6 '3D 1H-13C NOESY (edited)' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30737 1 7 '3D 1H-13C NOESY (filtered)' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30737 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 30737 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 internal direct 0.25144953 . . . . . 30737 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.0 . . . . . 30737 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 internal direct 0.10132912 . . . . . 30737 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 30737 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.05 _Assigned_chem_shift_list.Chem_shift_13C_err 0.2 _Assigned_chem_shift_list.Chem_shift_15N_err 0.4 _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 'approximate digital resolution' _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 30737 1 2 '3D HNCACB' . . . 30737 1 3 '3D HNCO' . . . 30737 1 4 '3D 1H-15N NOESY' . . . 30737 1 5 '3D 1H-15N TOCSY' . . . 30737 1 6 '3D 1H-13C NOESY (edited)' . . . 30737 1 7 '3D 1H-13C NOESY (filtered)' . . . 30737 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 2 2 ASN H H 1 8.241 0.000 . 6 . . . . A 2 ASN H . 30737 1 2 . 1 . 1 2 2 ASN CA C 13 54.426 0.000 . 6 . . . . A 2 ASN CA . 30737 1 3 . 1 . 1 2 2 ASN CB C 13 39.178 0.000 . 6 . . . . A 2 ASN CB . 30737 1 4 . 1 . 1 2 2 ASN N N 15 118.887 0.000 . 6 . . . . A 2 ASN N . 30737 1 5 . 1 . 1 3 3 GLN H H 1 8.194 0.000 . 6 . . . . A 3 GLN H . 30737 1 6 . 1 . 1 3 3 GLN C C 13 176.889 0.000 . 6 . . . . A 3 GLN C . 30737 1 7 . 1 . 1 3 3 GLN CA C 13 57.896 0.000 . 6 . . . . A 3 GLN CA . 30737 1 8 . 1 . 1 3 3 GLN CB C 13 29.424 0.000 . 6 . . . . A 3 GLN CB . 30737 1 9 . 1 . 1 3 3 GLN N N 15 120.575 0.000 . 6 . . . . A 3 GLN N . 30737 1 10 . 1 . 1 4 4 LYS H H 1 8.102 0.000 . 6 . . . . A 4 LYS H . 30737 1 11 . 1 . 1 4 4 LYS C C 13 177.244 0.000 . 6 . . . . A 4 LYS C . 30737 1 12 . 1 . 1 4 4 LYS CA C 13 58.029 0.000 . 6 . . . . A 4 LYS CA . 30737 1 13 . 1 . 1 4 4 LYS CB C 13 33.138 0.000 . 6 . . . . A 4 LYS CB . 30737 1 14 . 1 . 1 4 4 LYS N N 15 121.363 0.000 . 6 . . . . A 4 LYS N . 30737 1 15 . 1 . 1 5 5 ALA H H 1 8.033 0.000 . 6 . . . . A 5 ALA H . 30737 1 16 . 1 . 1 5 5 ALA CA C 13 54.079 0.000 . 6 . . . . A 5 ALA CA . 30737 1 17 . 1 . 1 5 5 ALA CB C 13 19.193 0.000 . 6 . . . . A 5 ALA CB . 30737 1 18 . 1 . 1 5 5 ALA N N 15 123.678 0.000 . 6 . . . . A 5 ALA N . 30737 1 19 . 1 . 1 6 6 LEU H H 1 7.963 0.000 . 6 . . . . A 6 LEU H . 30737 1 20 . 1 . 1 6 6 LEU CA C 13 57.079 0.000 . 6 . . . . A 6 LEU CA . 30737 1 21 . 1 . 1 6 6 LEU CB C 13 42.458 0.000 . 6 . . . . A 6 LEU CB . 30737 1 22 . 1 . 1 6 6 LEU N N 15 120.626 0.000 . 6 . . . . A 6 LEU N . 30737 1 23 . 1 . 1 7 7 GLU H H 1 8.146 0.000 . 6 . . . . A 7 GLU H . 30737 1 24 . 1 . 1 7 7 GLU CA C 13 58.558 0.000 . 6 . . . . A 7 GLU CA . 30737 1 25 . 1 . 1 7 7 GLU CB C 13 30.426 0.000 . 6 . . . . A 7 GLU CB . 30737 1 26 . 1 . 1 7 7 GLU N N 15 120.351 0.000 . 6 . . . . A 7 GLU N . 30737 1 27 . 1 . 1 8 8 GLU H H 1 8.097 0.000 . 6 . . . . A 8 GLU H . 30737 1 28 . 1 . 1 8 8 GLU C C 13 177.215 0.000 . 6 . . . . A 8 GLU C . 30737 1 29 . 1 . 1 8 8 GLU CA C 13 57.577 0.000 . 6 . . . . A 8 GLU CA . 30737 1 30 . 1 . 1 8 8 GLU CB C 13 29.508 0.000 . 6 . . . . A 8 GLU CB . 30737 1 31 . 1 . 1 8 8 GLU N N 15 120.102 0.000 . 6 . . . . A 8 GLU N . 30737 1 32 . 1 . 1 9 9 GLN H H 1 8.192 0.000 . 6 . . . . A 9 GLN H . 30737 1 33 . 1 . 1 9 9 GLN C C 13 176.838 0.000 . 6 . . . . A 9 GLN C . 30737 1 34 . 1 . 1 9 9 GLN CA C 13 57.086 0.000 . 6 . . . . A 9 GLN CA . 30737 1 35 . 1 . 1 9 9 GLN CB C 13 33.039 0.000 . 6 . . . . A 9 GLN CB . 30737 1 36 . 1 . 1 9 9 GLN N N 15 119.961 0.000 . 6 . . . . A 9 GLN N . 30737 1 37 . 1 . 1 10 10 MET H H 1 8.215 0.000 . 6 . . . . A 10 MET H . 30737 1 38 . 1 . 1 10 10 MET C C 13 176.038 0.000 . 6 . . . . A 10 MET C . 30737 1 39 . 1 . 1 10 10 MET CA C 13 54.348 0.000 . 6 . . . . A 10 MET CA . 30737 1 40 . 1 . 1 10 10 MET CB C 13 39.331 0.000 . 6 . . . . A 10 MET CB . 30737 1 41 . 1 . 1 10 10 MET N N 15 118.781 0.000 . 6 . . . . A 10 MET N . 30737 1 42 . 1 . 1 11 11 ASN H H 1 8.346 0.000 . 6 . . . . A 11 ASN H . 30737 1 43 . 1 . 1 11 11 ASN C C 13 178.439 0.000 . 6 . . . . A 11 ASN C . 30737 1 44 . 1 . 1 11 11 ASN CA C 13 56.903 0.000 . 6 . . . . A 11 ASN CA . 30737 1 45 . 1 . 1 11 11 ASN CB C 13 38.166 0.000 . 6 . . . . A 11 ASN CB . 30737 1 46 . 1 . 1 11 11 ASN N N 15 118.784 0.000 . 6 . . . . A 11 ASN N . 30737 1 47 . 1 . 1 12 12 SER H H 1 8.246 0.000 . 6 . . . . A 12 SER H . 30737 1 48 . 1 . 1 12 12 SER CA C 13 61.600 0.000 . 6 . . . . A 12 SER CA . 30737 1 49 . 1 . 1 12 12 SER CB C 13 64.433 0.000 . 6 . . . . A 12 SER CB . 30737 1 50 . 1 . 1 12 12 SER N N 15 119.616 0.000 . 6 . . . . A 12 SER N . 30737 1 51 . 1 . 1 13 13 ILE H H 1 8.278 0.000 . 6 . . . . A 13 ILE H . 30737 1 52 . 1 . 1 13 13 ILE CA C 13 58.237 0.000 . 6 . . . . A 13 ILE CA . 30737 1 53 . 1 . 1 13 13 ILE CB C 13 39.403 0.000 . 6 . . . . A 13 ILE CB . 30737 1 54 . 1 . 1 13 13 ILE N N 15 119.466 0.000 . 6 . . . . A 13 ILE N . 30737 1 55 . 1 . 1 14 14 ASN H H 1 8.391 0.000 . 6 . . . . A 14 ASN H . 30737 1 56 . 1 . 1 14 14 ASN CA C 13 56.410 0.000 . 6 . . . . A 14 ASN CA . 30737 1 57 . 1 . 1 14 14 ASN CB C 13 38.542 0.000 . 6 . . . . A 14 ASN CB . 30737 1 58 . 1 . 1 14 14 ASN N N 15 119.137 0.000 . 6 . . . . A 14 ASN N . 30737 1 59 . 1 . 1 15 15 SER H H 1 8.197 0.000 . 6 . . . . A 15 SER H . 30737 1 60 . 1 . 1 15 15 SER C C 13 177.337 0.000 . 6 . . . . A 15 SER C . 30737 1 61 . 1 . 1 15 15 SER CA C 13 62.003 0.000 . 6 . . . . A 15 SER CA . 30737 1 62 . 1 . 1 15 15 SER CB C 13 63.448 0.000 . 6 . . . . A 15 SER CB . 30737 1 63 . 1 . 1 15 15 SER N N 15 114.733 0.000 . 6 . . . . A 15 SER N . 30737 1 64 . 1 . 1 16 16 VAL H H 1 7.815 0.000 . 6 . . . . A 16 VAL H . 30737 1 65 . 1 . 1 16 16 VAL C C 13 177.612 0.000 . 6 . . . . A 16 VAL C . 30737 1 66 . 1 . 1 16 16 VAL CA C 13 67.121 0.000 . 6 . . . . A 16 VAL CA . 30737 1 67 . 1 . 1 16 16 VAL CB C 13 31.930 0.000 . 6 . . . . A 16 VAL CB . 30737 1 68 . 1 . 1 16 16 VAL N N 15 123.280 0.000 . 6 . . . . A 16 VAL N . 30737 1 69 . 1 . 1 17 17 ASN H H 1 8.255 0.000 . 6 . . . . A 17 ASN H . 30737 1 70 . 1 . 1 17 17 ASN C C 13 179.391 0.000 . 6 . . . . A 17 ASN C . 30737 1 71 . 1 . 1 17 17 ASN CA C 13 56.653 0.000 . 6 . . . . A 17 ASN CA . 30737 1 72 . 1 . 1 17 17 ASN CB C 13 38.085 0.000 . 6 . . . . A 17 ASN CB . 30737 1 73 . 1 . 1 17 17 ASN N N 15 119.248 0.000 . 6 . . . . A 17 ASN N . 30737 1 74 . 1 . 1 18 18 ASP H H 1 7.606 0.000 . 6 . . . . A 18 ASP H . 30737 1 75 . 1 . 1 18 18 ASP C C 13 178.636 0.000 . 6 . . . . A 18 ASP C . 30737 1 76 . 1 . 1 18 18 ASP CA C 13 57.820 0.000 . 6 . . . . A 18 ASP CA . 30737 1 77 . 1 . 1 18 18 ASP CB C 13 41.455 0.000 . 6 . . . . A 18 ASP CB . 30737 1 78 . 1 . 1 18 18 ASP N N 15 118.615 0.000 . 6 . . . . A 18 ASP N . 30737 1 79 . 1 . 1 19 19 LYS H H 1 7.740 0.000 . 6 . . . . A 19 LYS H . 30737 1 80 . 1 . 1 19 19 LYS CA C 13 59.011 0.000 . 6 . . . . A 19 LYS CA . 30737 1 81 . 1 . 1 19 19 LYS CB C 13 33.485 0.000 . 6 . . . . A 19 LYS CB . 30737 1 82 . 1 . 1 19 19 LYS N N 15 119.380 0.000 . 6 . . . . A 19 LYS N . 30737 1 83 . 1 . 1 20 20 LEU H H 1 7.765 0.000 . 6 . . . . A 20 LEU H . 30737 1 84 . 1 . 1 20 20 LEU C C 13 176.945 0.000 . 6 . . . . A 20 LEU C . 30737 1 85 . 1 . 1 20 20 LEU CA C 13 55.547 0.000 . 6 . . . . A 20 LEU CA . 30737 1 86 . 1 . 1 20 20 LEU CB C 13 42.609 0.000 . 6 . . . . A 20 LEU CB . 30737 1 87 . 1 . 1 20 20 LEU N N 15 116.265 0.000 . 6 . . . . A 20 LEU N . 30737 1 88 . 1 . 1 21 21 ASN H H 1 7.190 0.000 . 6 . . . . A 21 ASN H . 30737 1 89 . 1 . 1 21 21 ASN CA C 13 53.308 0.000 . 6 . . . . A 21 ASN CA . 30737 1 90 . 1 . 1 21 21 ASN CB C 13 38.015 0.000 . 6 . . . . A 21 ASN CB . 30737 1 91 . 1 . 1 21 21 ASN N N 15 116.387 0.000 . 6 . . . . A 21 ASN N . 30737 1 92 . 1 . 1 22 22 LYS H H 1 7.956 0.000 . 6 . . . . A 22 LYS H . 30737 1 93 . 1 . 1 22 22 LYS CA C 13 56.738 0.000 . 6 . . . . A 22 LYS CA . 30737 1 94 . 1 . 1 22 22 LYS CB C 13 33.284 0.000 . 6 . . . . A 22 LYS CB . 30737 1 95 . 1 . 1 22 22 LYS N N 15 122.504 0.000 . 6 . . . . A 22 LYS N . 30737 1 96 . 1 . 1 23 23 GLY H H 1 8.408 0.000 . 6 . . . . A 23 GLY H . 30737 1 97 . 1 . 1 23 23 GLY C C 13 174.438 0.000 . 6 . . . . A 23 GLY C . 30737 1 98 . 1 . 1 23 23 GLY CA C 13 45.766 0.000 . 6 . . . . A 23 GLY CA . 30737 1 99 . 1 . 1 23 23 GLY N N 15 109.134 0.000 . 6 . . . . A 23 GLY N . 30737 1 100 . 1 . 1 24 24 LYS H H 1 8.771 0.000 . 6 . . . . A 24 LYS H . 30737 1 101 . 1 . 1 24 24 LYS CA C 13 56.830 0.000 . 6 . . . . A 24 LYS CA . 30737 1 102 . 1 . 1 24 24 LYS CB C 13 32.249 0.000 . 6 . . . . A 24 LYS CB . 30737 1 103 . 1 . 1 24 24 LYS N N 15 123.326 0.000 . 6 . . . . A 24 LYS N . 30737 1 104 . 1 . 1 25 25 GLY H H 1 8.398 0.000 . 6 . . . . A 25 GLY H . 30737 1 105 . 1 . 1 25 25 GLY C C 13 173.057 0.000 . 6 . . . . A 25 GLY C . 30737 1 106 . 1 . 1 25 25 GLY CA C 13 46.681 0.000 . 6 . . . . A 25 GLY CA . 30737 1 107 . 1 . 1 25 25 GLY N N 15 112.334 0.000 . 6 . . . . A 25 GLY N . 30737 1 108 . 1 . 1 26 26 LYS H H 1 8.143 0.000 . 6 . . . . A 26 LYS H . 30737 1 109 . 1 . 1 26 26 LYS C C 13 173.871 0.000 . 6 . . . . A 26 LYS C . 30737 1 110 . 1 . 1 26 26 LYS CA C 13 55.272 0.000 . 6 . . . . A 26 LYS CA . 30737 1 111 . 1 . 1 26 26 LYS CB C 13 34.676 0.000 . 6 . . . . A 26 LYS CB . 30737 1 112 . 1 . 1 26 26 LYS N N 15 126.136 0.000 . 6 . . . . A 26 LYS N . 30737 1 113 . 1 . 1 27 27 LEU H H 1 8.614 0.000 . 6 . . . . A 27 LEU H . 30737 1 114 . 1 . 1 27 27 LEU CA C 13 53.695 0.000 . 6 . . . . A 27 LEU CA . 30737 1 115 . 1 . 1 27 27 LEU CB C 13 45.614 0.000 . 6 . . . . A 27 LEU CB . 30737 1 116 . 1 . 1 27 27 LEU N N 15 129.432 0.000 . 6 . . . . A 27 LEU N . 30737 1 117 . 1 . 1 28 28 SER H H 1 8.365 0.000 . 6 . . . . A 28 SER H . 30737 1 118 . 1 . 1 28 28 SER C C 13 173.803 0.000 . 6 . . . . A 28 SER C . 30737 1 119 . 1 . 1 28 28 SER CA C 13 57.110 0.000 . 6 . . . . A 28 SER CA . 30737 1 120 . 1 . 1 28 28 SER CB C 13 64.659 0.000 . 6 . . . . A 28 SER CB . 30737 1 121 . 1 . 1 28 28 SER N N 15 119.391 0.000 . 6 . . . . A 28 SER N . 30737 1 122 . 1 . 1 29 29 LEU H H 1 9.833 0.000 . 6 . . . . A 29 LEU H . 30737 1 123 . 1 . 1 29 29 LEU C C 13 176.599 0.000 . 6 . . . . A 29 LEU C . 30737 1 124 . 1 . 1 29 29 LEU CA C 13 53.725 0.000 . 6 . . . . A 29 LEU CA . 30737 1 125 . 1 . 1 29 29 LEU CB C 13 43.934 0.000 . 6 . . . . A 29 LEU CB . 30737 1 126 . 1 . 1 29 29 LEU N N 15 128.805 0.000 . 6 . . . . A 29 LEU N . 30737 1 127 . 1 . 1 30 30 SER H H 1 9.922 0.000 . 6 . . . . A 30 SER H . 30737 1 128 . 1 . 1 30 30 SER C C 13 172.032 0.000 . 6 . . . . A 30 SER C . 30737 1 129 . 1 . 1 30 30 SER CA C 13 57.857 0.000 . 6 . . . . A 30 SER CA . 30737 1 130 . 1 . 1 30 30 SER CB C 13 65.943 0.000 . 6 . . . . A 30 SER CB . 30737 1 131 . 1 . 1 30 30 SER N N 15 128.836 0.000 . 6 . . . . A 30 SER N . 30737 1 132 . 1 . 1 31 31 MET H H 1 8.696 0.000 . 6 . . . . A 31 MET H . 30737 1 133 . 1 . 1 31 31 MET CA C 13 53.294 0.000 . 6 . . . . A 31 MET CA . 30737 1 134 . 1 . 1 31 31 MET CB C 13 32.555 0.000 . 6 . . . . A 31 MET CB . 30737 1 135 . 1 . 1 31 31 MET N N 15 118.363 0.000 . 6 . . . . A 31 MET N . 30737 1 136 . 1 . 1 32 32 ASN H H 1 9.003 0.000 . 6 . . . . A 32 ASN H . 30737 1 137 . 1 . 1 32 32 ASN C C 13 176.229 0.000 . 6 . . . . A 32 ASN C . 30737 1 138 . 1 . 1 32 32 ASN CA C 13 52.496 0.000 . 6 . . . . A 32 ASN CA . 30737 1 139 . 1 . 1 32 32 ASN CB C 13 39.812 0.000 . 6 . . . . A 32 ASN CB . 30737 1 140 . 1 . 1 32 32 ASN N N 15 124.033 0.000 . 6 . . . . A 32 ASN N . 30737 1 141 . 1 . 1 33 33 GLY CA C 13 47.806 0.000 . 6 . . . . A 33 GLY CA . 30737 1 142 . 1 . 1 34 34 ASN H H 1 8.365 0.000 . 6 . . . . A 34 ASN H . 30737 1 143 . 1 . 1 34 34 ASN CA C 13 53.383 0.000 . 6 . . . . A 34 ASN CA . 30737 1 144 . 1 . 1 34 34 ASN CB C 13 38.667 0.000 . 6 . . . . A 34 ASN CB . 30737 1 145 . 1 . 1 34 34 ASN N N 15 123.198 0.000 . 6 . . . . A 34 ASN N . 30737 1 146 . 1 . 1 35 35 GLN H H 1 7.537 0.000 . 6 . . . . A 35 GLN H . 30737 1 147 . 1 . 1 35 35 GLN C C 13 174.721 0.000 . 6 . . . . A 35 GLN C . 30737 1 148 . 1 . 1 35 35 GLN CA C 13 54.599 0.000 . 6 . . . . A 35 GLN CA . 30737 1 149 . 1 . 1 35 35 GLN CB C 13 32.090 0.000 . 6 . . . . A 35 GLN CB . 30737 1 150 . 1 . 1 35 35 GLN N N 15 117.537 0.000 . 6 . . . . A 35 GLN N . 30737 1 151 . 1 . 1 36 36 LEU H H 1 8.353 0.000 . 6 . . . . A 36 LEU H . 30737 1 152 . 1 . 1 36 36 LEU C C 13 174.933 0.000 . 6 . . . . A 36 LEU C . 30737 1 153 . 1 . 1 36 36 LEU CA C 13 55.512 0.000 . 6 . . . . A 36 LEU CA . 30737 1 154 . 1 . 1 36 36 LEU CB C 13 43.857 0.000 . 6 . . . . A 36 LEU CB . 30737 1 155 . 1 . 1 36 36 LEU N N 15 127.611 0.000 . 6 . . . . A 36 LEU N . 30737 1 156 . 1 . 1 37 37 LYS H H 1 9.084 0.000 . 6 . . . . A 37 LYS H . 30737 1 157 . 1 . 1 37 37 LYS C C 13 174.407 0.000 . 6 . . . . A 37 LYS C . 30737 1 158 . 1 . 1 37 37 LYS CA C 13 54.371 0.000 . 6 . . . . A 37 LYS CA . 30737 1 159 . 1 . 1 37 37 LYS CB C 13 35.875 0.000 . 6 . . . . A 37 LYS CB . 30737 1 160 . 1 . 1 37 37 LYS N N 15 128.075 0.000 . 6 . . . . A 37 LYS N . 30737 1 161 . 1 . 1 38 38 ALA H H 1 9.171 0.000 . 6 . . . . A 38 ALA H . 30737 1 162 . 1 . 1 38 38 ALA C C 13 177.167 0.000 . 6 . . . . A 38 ALA C . 30737 1 163 . 1 . 1 38 38 ALA CA C 13 50.614 0.000 . 6 . . . . A 38 ALA CA . 30737 1 164 . 1 . 1 38 38 ALA N N 15 123.688 0.000 . 6 . . . . A 38 ALA N . 30737 1 165 . 1 . 1 39 39 THR H H 1 8.749 0.000 . 6 . . . . A 39 THR H . 30737 1 166 . 1 . 1 39 39 THR HA H 1 4.482 0.000 . 6 . . . . A 39 THR HA . 30737 1 167 . 1 . 1 39 39 THR C C 13 172.569 0.000 . 6 . . . . A 39 THR C . 30737 1 168 . 1 . 1 39 39 THR CA C 13 61.329 0.000 . 6 . . . . A 39 THR CA . 30737 1 169 . 1 . 1 39 39 THR CB C 13 71.897 0.000 . 6 . . . . A 39 THR CB . 30737 1 170 . 1 . 1 39 39 THR N N 15 115.775 0.000 . 6 . . . . A 39 THR N . 30737 1 171 . 1 . 1 40 40 SER H H 1 8.391 0.000 . 6 . . . . A 40 SER H . 30737 1 172 . 1 . 1 40 40 SER C C 13 174.126 0.000 . 6 . . . . A 40 SER C . 30737 1 173 . 1 . 1 40 40 SER CA C 13 57.061 0.000 . 6 . . . . A 40 SER CA . 30737 1 174 . 1 . 1 40 40 SER CB C 13 67.930 0.000 . 6 . . . . A 40 SER CB . 30737 1 175 . 1 . 1 40 40 SER N N 15 115.191 0.000 . 6 . . . . A 40 SER N . 30737 1 176 . 1 . 1 41 41 SER H H 1 8.507 0.000 . 6 . . . . A 41 SER H . 30737 1 177 . 1 . 1 41 41 SER CA C 13 58.040 0.000 . 6 . . . . A 41 SER CA . 30737 1 178 . 1 . 1 41 41 SER CB C 13 65.326 0.000 . 6 . . . . A 41 SER CB . 30737 1 179 . 1 . 1 41 41 SER N N 15 113.753 0.000 . 6 . . . . A 41 SER N . 30737 1 180 . 1 . 1 42 42 ASN C C 13 175.566 0.000 . 6 . . . . A 42 ASN C . 30737 1 181 . 1 . 1 42 42 ASN CA C 13 54.459 0.000 . 6 . . . . A 42 ASN CA . 30737 1 182 . 1 . 1 42 42 ASN CB C 13 37.356 0.000 . 6 . . . . A 42 ASN CB . 30737 1 183 . 1 . 1 43 43 ALA H H 1 7.714 0.000 . 6 . . . . A 43 ALA H . 30737 1 184 . 1 . 1 43 43 ALA C C 13 178.190 0.000 . 6 . . . . A 43 ALA C . 30737 1 185 . 1 . 1 43 43 ALA CA C 13 55.179 0.000 . 6 . . . . A 43 ALA CA . 30737 1 186 . 1 . 1 43 43 ALA CB C 13 20.111 0.000 . 6 . . . . A 43 ALA CB . 30737 1 187 . 1 . 1 43 43 ALA N N 15 114.961 0.000 . 6 . . . . A 43 ALA N . 30737 1 188 . 1 . 1 44 44 GLY H H 1 8.173 0.000 . 6 . . . . A 44 GLY H . 30737 1 189 . 1 . 1 44 44 GLY C C 13 173.142 0.000 . 6 . . . . A 44 GLY C . 30737 1 190 . 1 . 1 44 44 GLY CA C 13 45.465 0.000 . 6 . . . . A 44 GLY CA . 30737 1 191 . 1 . 1 44 44 GLY N N 15 107.497 0.000 . 6 . . . . A 44 GLY N . 30737 1 192 . 1 . 1 45 45 TYR H H 1 7.840 0.000 . 6 . . . . A 45 TYR H . 30737 1 193 . 1 . 1 45 45 TYR C C 13 176.570 0.000 . 6 . . . . A 45 TYR C . 30737 1 194 . 1 . 1 45 45 TYR CA C 13 57.472 0.000 . 6 . . . . A 45 TYR CA . 30737 1 195 . 1 . 1 45 45 TYR CB C 13 42.364 0.000 . 6 . . . . A 45 TYR CB . 30737 1 196 . 1 . 1 45 45 TYR N N 15 118.439 0.000 . 6 . . . . A 45 TYR N . 30737 1 197 . 1 . 1 46 46 GLY H H 1 8.243 0.000 . 6 . . . . A 46 GLY H . 30737 1 198 . 1 . 1 46 46 GLY CA C 13 45.271 0.000 . 6 . . . . A 46 GLY CA . 30737 1 199 . 1 . 1 46 46 GLY N N 15 110.752 0.000 . 6 . . . . A 46 GLY N . 30737 1 200 . 1 . 1 47 47 ILE H H 1 8.132 0.000 . 6 . . . . A 47 ILE H . 30737 1 201 . 1 . 1 47 47 ILE CA C 13 64.933 0.000 . 6 . . . . A 47 ILE CA . 30737 1 202 . 1 . 1 47 47 ILE CB C 13 39.232 0.000 . 6 . . . . A 47 ILE CB . 30737 1 203 . 1 . 1 47 47 ILE N N 15 121.289 0.000 . 6 . . . . A 47 ILE N . 30737 1 204 . 1 . 1 48 48 SER H H 1 8.216 0.000 . 6 . . . . A 48 SER H . 30737 1 205 . 1 . 1 48 48 SER C C 13 172.499 0.000 . 6 . . . . A 48 SER C . 30737 1 206 . 1 . 1 48 48 SER CA C 13 58.326 0.000 . 6 . . . . A 48 SER CA . 30737 1 207 . 1 . 1 48 48 SER CB C 13 65.836 0.000 . 6 . . . . A 48 SER CB . 30737 1 208 . 1 . 1 48 48 SER N N 15 111.904 0.000 . 6 . . . . A 48 SER N . 30737 1 209 . 1 . 1 49 49 TYR H H 1 8.296 0.000 . 6 . . . . A 49 TYR H . 30737 1 210 . 1 . 1 49 49 TYR C C 13 176.067 0.000 . 6 . . . . A 49 TYR C . 30737 1 211 . 1 . 1 49 49 TYR CA C 13 57.394 0.000 . 6 . . . . A 49 TYR CA . 30737 1 212 . 1 . 1 49 49 TYR CB C 13 38.159 0.000 . 6 . . . . A 49 TYR CB . 30737 1 213 . 1 . 1 49 49 TYR N N 15 115.307 0.000 . 6 . . . . A 49 TYR N . 30737 1 214 . 1 . 1 50 50 GLU H H 1 7.838 0.000 . 6 . . . . A 50 GLU H . 30737 1 215 . 1 . 1 50 50 GLU C C 13 174.726 0.000 . 6 . . . . A 50 GLU C . 30737 1 216 . 1 . 1 50 50 GLU CA C 13 56.553 0.000 . 6 . . . . A 50 GLU CA . 30737 1 217 . 1 . 1 50 50 GLU CB C 13 32.376 0.000 . 6 . . . . A 50 GLU CB . 30737 1 218 . 1 . 1 50 50 GLU N N 15 126.565 0.000 . 6 . . . . A 50 GLU N . 30737 1 219 . 1 . 1 51 51 ASP H H 1 8.290 0.000 . 6 . . . . A 51 ASP H . 30737 1 220 . 1 . 1 51 51 ASP C C 13 174.997 0.000 . 6 . . . . A 51 ASP C . 30737 1 221 . 1 . 1 51 51 ASP CA C 13 53.295 0.000 . 6 . . . . A 51 ASP CA . 30737 1 222 . 1 . 1 51 51 ASP CB C 13 39.819 0.000 . 6 . . . . A 51 ASP CB . 30737 1 223 . 1 . 1 51 51 ASP N N 15 120.271 0.000 . 6 . . . . A 51 ASP N . 30737 1 224 . 1 . 1 52 52 LYS H H 1 7.491 0.000 . 6 . . . . A 52 LYS H . 30737 1 225 . 1 . 1 52 52 LYS C C 13 174.356 0.000 . 6 . . . . A 52 LYS C . 30737 1 226 . 1 . 1 52 52 LYS CA C 13 55.395 0.000 . 6 . . . . A 52 LYS CA . 30737 1 227 . 1 . 1 52 52 LYS CB C 13 36.531 0.000 . 6 . . . . A 52 LYS CB . 30737 1 228 . 1 . 1 52 52 LYS N N 15 125.481 0.000 . 6 . . . . A 52 LYS N . 30737 1 229 . 1 . 1 53 53 ASN H H 1 8.732 0.000 . 6 . . . . A 53 ASN H . 30737 1 230 . 1 . 1 53 53 ASN CA C 13 53.186 0.000 . 6 . . . . A 53 ASN CA . 30737 1 231 . 1 . 1 53 53 ASN CB C 13 42.979 0.000 . 6 . . . . A 53 ASN CB . 30737 1 232 . 1 . 1 53 53 ASN N N 15 121.609 0.000 . 6 . . . . A 53 ASN N . 30737 1 233 . 1 . 1 54 54 TRP H H 1 9.135 0.000 . 6 . . . . A 54 TRP H . 30737 1 234 . 1 . 1 54 54 TRP CA C 13 56.300 0.000 . 6 . . . . A 54 TRP CA . 30737 1 235 . 1 . 1 54 54 TRP CB C 13 32.229 0.000 . 6 . . . . A 54 TRP CB . 30737 1 236 . 1 . 1 54 54 TRP N N 15 122.131 0.000 . 6 . . . . A 54 TRP N . 30737 1 237 . 1 . 1 55 55 GLY H H 1 9.437 0.000 . 6 . . . . A 55 GLY H . 30737 1 238 . 1 . 1 55 55 GLY C C 13 171.720 0.000 . 6 . . . . A 55 GLY C . 30737 1 239 . 1 . 1 55 55 GLY CA C 13 44.399 0.000 . 6 . . . . A 55 GLY CA . 30737 1 240 . 1 . 1 55 55 GLY N N 15 107.022 0.000 . 6 . . . . A 55 GLY N . 30737 1 241 . 1 . 1 56 56 ILE H H 1 8.544 0.000 . 6 . . . . A 56 ILE H . 30737 1 242 . 1 . 1 56 56 ILE C C 13 174.608 0.000 . 6 . . . . A 56 ILE C . 30737 1 243 . 1 . 1 56 56 ILE CA C 13 61.667 0.000 . 6 . . . . A 56 ILE CA . 30737 1 244 . 1 . 1 56 56 ILE CB C 13 38.973 0.000 . 6 . . . . A 56 ILE CB . 30737 1 245 . 1 . 1 56 56 ILE N N 15 120.216 0.000 . 6 . . . . A 56 ILE N . 30737 1 246 . 1 . 1 57 57 PHE H H 1 9.640 0.000 . 6 . . . . A 57 PHE H . 30737 1 247 . 1 . 1 57 57 PHE C C 13 175.499 0.000 . 6 . . . . A 57 PHE C . 30737 1 248 . 1 . 1 57 57 PHE CA C 13 56.136 0.000 . 6 . . . . A 57 PHE CA . 30737 1 249 . 1 . 1 57 57 PHE CB C 13 42.585 0.000 . 6 . . . . A 57 PHE CB . 30737 1 250 . 1 . 1 57 57 PHE N N 15 128.241 0.000 . 6 . . . . A 57 PHE N . 30737 1 251 . 1 . 1 58 58 VAL H H 1 8.982 0.000 . 6 . . . . A 58 VAL H . 30737 1 252 . 1 . 1 58 58 VAL C C 13 177.134 0.000 . 6 . . . . A 58 VAL C . 30737 1 253 . 1 . 1 58 58 VAL CA C 13 61.689 0.000 . 6 . . . . A 58 VAL CA . 30737 1 254 . 1 . 1 58 58 VAL CB C 13 34.008 0.000 . 6 . . . . A 58 VAL CB . 30737 1 255 . 1 . 1 58 58 VAL N N 15 121.752 0.000 . 6 . . . . A 58 VAL N . 30737 1 256 . 1 . 1 59 59 ASN H H 1 9.679 0.000 . 6 . . . . A 59 ASN H . 30737 1 257 . 1 . 1 59 59 ASN C C 13 175.786 0.000 . 6 . . . . A 59 ASN C . 30737 1 258 . 1 . 1 59 59 ASN CA C 13 54.968 0.000 . 6 . . . . A 59 ASN CA . 30737 1 259 . 1 . 1 59 59 ASN CB C 13 37.828 0.000 . 6 . . . . A 59 ASN CB . 30737 1 260 . 1 . 1 59 59 ASN N N 15 129.358 0.000 . 6 . . . . A 59 ASN N . 30737 1 261 . 1 . 1 60 60 GLY H H 1 9.465 0.000 . 6 . . . . A 60 GLY H . 30737 1 262 . 1 . 1 60 60 GLY C C 13 173.968 0.000 . 6 . . . . A 60 GLY C . 30737 1 263 . 1 . 1 60 60 GLY CA C 13 45.634 0.000 . 6 . . . . A 60 GLY CA . 30737 1 264 . 1 . 1 60 60 GLY N N 15 103.848 0.000 . 6 . . . . A 60 GLY N . 30737 1 265 . 1 . 1 61 61 GLU H H 1 7.823 0.000 . 6 . . . . A 61 GLU H . 30737 1 266 . 1 . 1 61 61 GLU C C 13 175.438 0.000 . 6 . . . . A 61 GLU C . 30737 1 267 . 1 . 1 61 61 GLU CA C 13 55.106 0.000 . 6 . . . . A 61 GLU CA . 30737 1 268 . 1 . 1 61 61 GLU CB C 13 32.183 0.000 . 6 . . . . A 61 GLU CB . 30737 1 269 . 1 . 1 61 61 GLU N N 15 121.454 0.000 . 6 . . . . A 61 GLU N . 30737 1 270 . 1 . 1 62 62 LYS H H 1 8.838 0.000 . 6 . . . . A 62 LYS H . 30737 1 271 . 1 . 1 62 62 LYS C C 13 177.386 0.000 . 6 . . . . A 62 LYS C . 30737 1 272 . 1 . 1 62 62 LYS CA C 13 57.854 0.000 . 6 . . . . A 62 LYS CA . 30737 1 273 . 1 . 1 62 62 LYS CB C 13 32.066 0.000 . 6 . . . . A 62 LYS CB . 30737 1 274 . 1 . 1 62 62 LYS N N 15 127.476 0.000 . 6 . . . . A 62 LYS N . 30737 1 275 . 1 . 1 63 63 VAL H H 1 8.882 0.000 . 6 . . . . A 63 VAL H . 30737 1 276 . 1 . 1 63 63 VAL C C 13 175.405 0.000 . 6 . . . . A 63 VAL C . 30737 1 277 . 1 . 1 63 63 VAL CA C 13 61.853 0.000 . 6 . . . . A 63 VAL CA . 30737 1 278 . 1 . 1 63 63 VAL CB C 13 34.040 0.000 . 6 . . . . A 63 VAL CB . 30737 1 279 . 1 . 1 63 63 VAL N N 15 122.447 0.000 . 6 . . . . A 63 VAL N . 30737 1 280 . 1 . 1 64 64 TYR H H 1 7.297 0.000 . 6 . . . . A 64 TYR H . 30737 1 281 . 1 . 1 64 64 TYR C C 13 172.709 0.000 . 6 . . . . A 64 TYR C . 30737 1 282 . 1 . 1 64 64 TYR CA C 13 59.181 0.000 . 6 . . . . A 64 TYR CA . 30737 1 283 . 1 . 1 64 64 TYR CB C 13 42.306 0.000 . 6 . . . . A 64 TYR CB . 30737 1 284 . 1 . 1 64 64 TYR N N 15 119.627 0.000 . 6 . . . . A 64 TYR N . 30737 1 285 . 1 . 1 65 65 THR H H 1 6.759 0.000 . 6 . . . . A 65 THR H . 30737 1 286 . 1 . 1 65 65 THR CA C 13 60.675 0.000 . 6 . . . . A 65 THR CA . 30737 1 287 . 1 . 1 65 65 THR CB C 13 72.018 0.000 . 6 . . . . A 65 THR CB . 30737 1 288 . 1 . 1 65 65 THR N N 15 120.244 0.000 . 6 . . . . A 65 THR N . 30737 1 289 . 1 . 1 66 66 PHE H H 1 8.884 0.000 . 6 . . . . A 66 PHE H . 30737 1 290 . 1 . 1 66 66 PHE CA C 13 55.569 0.000 . 6 . . . . A 66 PHE CA . 30737 1 291 . 1 . 1 66 66 PHE CB C 13 41.841 0.000 . 6 . . . . A 66 PHE CB . 30737 1 292 . 1 . 1 66 66 PHE N N 15 118.415 0.000 . 6 . . . . A 66 PHE N . 30737 1 293 . 1 . 1 67 67 ASN H H 1 8.828 0.000 . 6 . . . . A 67 ASN H . 30737 1 294 . 1 . 1 67 67 ASN C C 13 176.901 0.000 . 6 . . . . A 67 ASN C . 30737 1 295 . 1 . 1 67 67 ASN CA C 13 52.147 0.000 . 6 . . . . A 67 ASN CA . 30737 1 296 . 1 . 1 67 67 ASN CB C 13 44.292 0.000 . 6 . . . . A 67 ASN CB . 30737 1 297 . 1 . 1 67 67 ASN N N 15 121.117 0.000 . 6 . . . . A 67 ASN N . 30737 1 298 . 1 . 1 68 68 GLU H H 1 8.792 0.000 . 6 . . . . A 68 GLU H . 30737 1 299 . 1 . 1 68 68 GLU C C 13 176.433 0.000 . 6 . . . . A 68 GLU C . 30737 1 300 . 1 . 1 68 68 GLU CA C 13 60.952 0.000 . 6 . . . . A 68 GLU CA . 30737 1 301 . 1 . 1 68 68 GLU CB C 13 29.971 0.000 . 6 . . . . A 68 GLU CB . 30737 1 302 . 1 . 1 68 68 GLU N N 15 122.721 0.000 . 6 . . . . A 68 GLU N . 30737 1 303 . 1 . 1 69 69 LYS H H 1 8.874 0.000 . 6 . . . . A 69 LYS H . 30737 1 304 . 1 . 1 69 69 LYS C C 13 179.990 0.000 . 6 . . . . A 69 LYS C . 30737 1 305 . 1 . 1 69 69 LYS CA C 13 58.252 0.000 . 6 . . . . A 69 LYS CA . 30737 1 306 . 1 . 1 69 69 LYS CB C 13 33.097 0.000 . 6 . . . . A 69 LYS CB . 30737 1 307 . 1 . 1 69 69 LYS N N 15 115.077 0.000 . 6 . . . . A 69 LYS N . 30737 1 308 . 1 . 1 70 70 SER H H 1 8.049 0.000 . 6 . . . . A 70 SER H . 30737 1 309 . 1 . 1 70 70 SER CA C 13 59.843 0.000 . 6 . . . . A 70 SER CA . 30737 1 310 . 1 . 1 70 70 SER CB C 13 63.599 0.000 . 6 . . . . A 70 SER CB . 30737 1 311 . 1 . 1 70 70 SER N N 15 115.859 0.000 . 6 . . . . A 70 SER N . 30737 1 312 . 1 . 1 71 71 THR H H 1 8.324 0.000 . 6 . . . . A 71 THR H . 30737 1 313 . 1 . 1 71 71 THR C C 13 177.743 0.000 . 6 . . . . A 71 THR C . 30737 1 314 . 1 . 1 71 71 THR CA C 13 62.746 0.000 . 6 . . . . A 71 THR CA . 30737 1 315 . 1 . 1 71 71 THR CB C 13 69.145 0.000 . 6 . . . . A 71 THR CB . 30737 1 316 . 1 . 1 71 71 THR N N 15 111.230 0.000 . 6 . . . . A 71 THR N . 30737 1 317 . 1 . 1 72 72 VAL H H 1 8.394 0.000 . 6 . . . . A 72 VAL H . 30737 1 318 . 1 . 1 72 72 VAL C C 13 178.851 0.000 . 6 . . . . A 72 VAL C . 30737 1 319 . 1 . 1 72 72 VAL CA C 13 66.279 0.000 . 6 . . . . A 72 VAL CA . 30737 1 320 . 1 . 1 72 72 VAL CB C 13 32.127 0.000 . 6 . . . . A 72 VAL CB . 30737 1 321 . 1 . 1 72 72 VAL N N 15 116.799 0.000 . 6 . . . . A 72 VAL N . 30737 1 322 . 1 . 1 73 73 GLY H H 1 8.621 0.000 . 6 . . . . A 73 GLY H . 30737 1 323 . 1 . 1 73 73 GLY C C 13 175.771 0.000 . 6 . . . . A 73 GLY C . 30737 1 324 . 1 . 1 73 73 GLY CA C 13 47.626 0.000 . 6 . . . . A 73 GLY CA . 30737 1 325 . 1 . 1 73 73 GLY N N 15 110.318 0.000 . 6 . . . . A 73 GLY N . 30737 1 326 . 1 . 1 74 74 ASN H H 1 7.331 0.000 . 6 . . . . A 74 ASN H . 30737 1 327 . 1 . 1 74 74 ASN CA C 13 56.350 0.000 . 6 . . . . A 74 ASN CA . 30737 1 328 . 1 . 1 74 74 ASN CB C 13 38.283 0.000 . 6 . . . . A 74 ASN CB . 30737 1 329 . 1 . 1 74 74 ASN N N 15 120.642 0.000 . 6 . . . . A 74 ASN N . 30737 1 330 . 1 . 1 75 75 ILE H H 1 7.812 0.000 . 6 . . . . A 75 ILE H . 30737 1 331 . 1 . 1 75 75 ILE C C 13 178.019 0.000 . 6 . . . . A 75 ILE C . 30737 1 332 . 1 . 1 75 75 ILE CA C 13 65.542 0.000 . 6 . . . . A 75 ILE CA . 30737 1 333 . 1 . 1 75 75 ILE CB C 13 39.449 0.000 . 6 . . . . A 75 ILE CB . 30737 1 334 . 1 . 1 75 75 ILE N N 15 119.915 0.000 . 6 . . . . A 75 ILE N . 30737 1 335 . 1 . 1 76 76 SER H H 1 8.627 0.000 . 6 . . . . A 76 SER H . 30737 1 336 . 1 . 1 76 76 SER C C 13 175.828 0.000 . 6 . . . . A 76 SER C . 30737 1 337 . 1 . 1 76 76 SER CA C 13 61.830 0.000 . 6 . . . . A 76 SER CA . 30737 1 338 . 1 . 1 76 76 SER CB C 13 63.108 0.000 . 6 . . . . A 76 SER CB . 30737 1 339 . 1 . 1 76 76 SER N N 15 113.684 0.000 . 6 . . . . A 76 SER N . 30737 1 340 . 1 . 1 77 77 ASN H H 1 7.449 0.000 . 6 . . . . A 77 ASN H . 30737 1 341 . 1 . 1 77 77 ASN CA C 13 56.689 0.000 . 6 . . . . A 77 ASN CA . 30737 1 342 . 1 . 1 77 77 ASN CB C 13 38.792 0.000 . 6 . . . . A 77 ASN CB . 30737 1 343 . 1 . 1 77 77 ASN N N 15 118.302 0.000 . 6 . . . . A 77 ASN N . 30737 1 344 . 1 . 1 78 78 ASP H H 1 7.992 0.000 . 6 . . . . A 78 ASP H . 30737 1 345 . 1 . 1 78 78 ASP C C 13 178.710 0.000 . 6 . . . . A 78 ASP C . 30737 1 346 . 1 . 1 78 78 ASP CA C 13 57.364 0.000 . 6 . . . . A 78 ASP CA . 30737 1 347 . 1 . 1 78 78 ASP CB C 13 39.580 0.000 . 6 . . . . A 78 ASP CB . 30737 1 348 . 1 . 1 78 78 ASP N N 15 120.205 0.000 . 6 . . . . A 78 ASP N . 30737 1 349 . 1 . 1 79 79 ILE H H 1 7.911 0.000 . 6 . . . . A 79 ILE H . 30737 1 350 . 1 . 1 79 79 ILE CA C 13 66.281 0.000 . 6 . . . . A 79 ILE CA . 30737 1 351 . 1 . 1 79 79 ILE CB C 13 38.611 0.000 . 6 . . . . A 79 ILE CB . 30737 1 352 . 1 . 1 79 79 ILE N N 15 118.465 0.000 . 6 . . . . A 79 ILE N . 30737 1 353 . 1 . 1 80 80 ASN H H 1 8.019 0.000 . 6 . . . . A 80 ASN H . 30737 1 354 . 1 . 1 80 80 ASN C C 13 178.606 0.000 . 6 . . . . A 80 ASN C . 30737 1 355 . 1 . 1 80 80 ASN CA C 13 56.545 0.000 . 6 . . . . A 80 ASN CA . 30737 1 356 . 1 . 1 80 80 ASN CB C 13 38.139 0.000 . 6 . . . . A 80 ASN CB . 30737 1 357 . 1 . 1 80 80 ASN N N 15 117.993 0.000 . 6 . . . . A 80 ASN N . 30737 1 358 . 1 . 1 81 81 LYS H H 1 7.905 0.000 . 6 . . . . A 81 LYS H . 30737 1 359 . 1 . 1 81 81 LYS C C 13 178.005 0.000 . 6 . . . . A 81 LYS C . 30737 1 360 . 1 . 1 81 81 LYS CA C 13 58.752 0.000 . 6 . . . . A 81 LYS CA . 30737 1 361 . 1 . 1 81 81 LYS CB C 13 33.062 0.000 . 6 . . . . A 81 LYS CB . 30737 1 362 . 1 . 1 81 81 LYS N N 15 119.852 0.000 . 6 . . . . A 81 LYS N . 30737 1 363 . 1 . 1 82 82 LEU H H 1 7.270 0.000 . 6 . . . . A 82 LEU H . 30737 1 364 . 1 . 1 82 82 LEU CA C 13 56.700 0.000 . 6 . . . . A 82 LEU CA . 30737 1 365 . 1 . 1 82 82 LEU CB C 13 43.788 0.000 . 6 . . . . A 82 LEU CB . 30737 1 366 . 1 . 1 82 82 LEU N N 15 118.845 0.000 . 6 . . . . A 82 LEU N . 30737 1 367 . 1 . 1 83 83 ASN H H 1 7.408 0.000 . 6 . . . . A 83 ASN H . 30737 1 368 . 1 . 1 83 83 ASN C C 13 174.035 0.000 . 6 . . . . A 83 ASN C . 30737 1 369 . 1 . 1 83 83 ASN CA C 13 54.442 0.000 . 6 . . . . A 83 ASN CA . 30737 1 370 . 1 . 1 83 83 ASN CB C 13 37.504 0.000 . 6 . . . . A 83 ASN CB . 30737 1 371 . 1 . 1 83 83 ASN N N 15 116.625 0.000 . 6 . . . . A 83 ASN N . 30737 1 372 . 1 . 1 84 84 ILE H H 1 9.137 0.000 . 6 . . . . A 84 ILE H . 30737 1 373 . 1 . 1 84 84 ILE C C 13 175.135 0.000 . 6 . . . . A 84 ILE C . 30737 1 374 . 1 . 1 84 84 ILE CA C 13 63.467 0.000 . 6 . . . . A 84 ILE CA . 30737 1 375 . 1 . 1 84 84 ILE CB C 13 38.404 0.000 . 6 . . . . A 84 ILE CB . 30737 1 376 . 1 . 1 84 84 ILE N N 15 121.766 0.000 . 6 . . . . A 84 ILE N . 30737 1 377 . 1 . 1 85 85 LYS H H 1 7.981 0.000 . 6 . . . . A 85 LYS H . 30737 1 378 . 1 . 1 85 85 LYS C C 13 175.740 0.000 . 6 . . . . A 85 LYS C . 30737 1 379 . 1 . 1 85 85 LYS CA C 13 54.820 0.000 . 6 . . . . A 85 LYS CA . 30737 1 380 . 1 . 1 85 85 LYS CB C 13 36.937 0.000 . 6 . . . . A 85 LYS CB . 30737 1 381 . 1 . 1 85 85 LYS N N 15 126.066 0.000 . 6 . . . . A 85 LYS N . 30737 1 382 . 1 . 1 86 86 GLY H H 1 8.234 0.000 . 6 . . . . A 86 GLY H . 30737 1 383 . 1 . 1 86 86 GLY C C 13 171.778 0.000 . 6 . . . . A 86 GLY C . 30737 1 384 . 1 . 1 86 86 GLY CA C 13 45.542 0.000 . 6 . . . . A 86 GLY CA . 30737 1 385 . 1 . 1 86 86 GLY N N 15 107.515 0.000 . 6 . . . . A 86 GLY N . 30737 1 386 . 1 . 1 87 87 MET H H 1 8.094 0.000 . 6 . . . . A 87 MET H . 30737 1 387 . 1 . 1 87 87 MET C C 13 175.965 0.000 . 6 . . . . A 87 MET C . 30737 1 388 . 1 . 1 87 87 MET CA C 13 56.771 0.000 . 6 . . . . A 87 MET CA . 30737 1 389 . 1 . 1 87 87 MET CB C 13 33.867 0.000 . 6 . . . . A 87 MET CB . 30737 1 390 . 1 . 1 87 87 MET N N 15 117.212 0.000 . 6 . . . . A 87 MET N . 30737 1 391 . 1 . 1 88 88 TYR H H 1 7.812 0.000 . 6 . . . . A 88 TYR H . 30737 1 392 . 1 . 1 88 88 TYR C C 13 174.935 0.000 . 6 . . . . A 88 TYR C . 30737 1 393 . 1 . 1 88 88 TYR CA C 13 57.612 0.000 . 6 . . . . A 88 TYR CA . 30737 1 394 . 1 . 1 88 88 TYR CB C 13 38.849 0.000 . 6 . . . . A 88 TYR CB . 30737 1 395 . 1 . 1 88 88 TYR N N 15 117.341 0.000 . 6 . . . . A 88 TYR N . 30737 1 396 . 1 . 1 89 89 ILE H H 1 8.416 0.000 . 6 . . . . A 89 ILE H . 30737 1 397 . 1 . 1 89 89 ILE C C 13 175.562 0.000 . 6 . . . . A 89 ILE C . 30737 1 398 . 1 . 1 89 89 ILE CA C 13 61.020 0.000 . 6 . . . . A 89 ILE CA . 30737 1 399 . 1 . 1 89 89 ILE CB C 13 40.315 0.000 . 6 . . . . A 89 ILE CB . 30737 1 400 . 1 . 1 89 89 ILE N N 15 126.542 0.000 . 6 . . . . A 89 ILE N . 30737 1 401 . 1 . 1 90 90 GLU H H 1 9.616 0.000 . 6 . . . . A 90 GLU H . 30737 1 402 . 1 . 1 90 90 GLU C C 13 174.405 0.000 . 6 . . . . A 90 GLU C . 30737 1 403 . 1 . 1 90 90 GLU CA C 13 55.271 0.000 . 6 . . . . A 90 GLU CA . 30737 1 404 . 1 . 1 90 90 GLU CB C 13 35.217 0.000 . 6 . . . . A 90 GLU CB . 30737 1 405 . 1 . 1 90 90 GLU N N 15 125.098 0.000 . 6 . . . . A 90 GLU N . 30737 1 406 . 1 . 1 91 91 ILE H H 1 8.828 0.000 . 6 . . . . A 91 ILE H . 30737 1 407 . 1 . 1 91 91 ILE C C 13 174.965 0.000 . 6 . . . . A 91 ILE C . 30737 1 408 . 1 . 1 91 91 ILE CA C 13 61.558 0.000 . 6 . . . . A 91 ILE CA . 30737 1 409 . 1 . 1 91 91 ILE CB C 13 40.038 0.000 . 6 . . . . A 91 ILE CB . 30737 1 410 . 1 . 1 91 91 ILE N N 15 123.976 0.000 . 6 . . . . A 91 ILE N . 30737 1 411 . 1 . 1 92 92 LYS H H 1 9.056 0.000 . 6 . . . . A 92 LYS H . 30737 1 412 . 1 . 1 92 92 LYS C C 13 174.333 0.000 . 6 . . . . A 92 LYS C . 30737 1 413 . 1 . 1 92 92 LYS CA C 13 55.171 0.000 . 6 . . . . A 92 LYS CA . 30737 1 414 . 1 . 1 92 92 LYS CB C 13 36.677 0.000 . 6 . . . . A 92 LYS CB . 30737 1 415 . 1 . 1 92 92 LYS N N 15 121.978 0.000 . 6 . . . . A 92 LYS N . 30737 1 416 . 1 . 1 93 93 GLN H H 1 8.405 0.000 . 6 . . . . A 93 GLN H . 30737 1 417 . 1 . 1 93 93 GLN C C 13 175.888 0.000 . 6 . . . . A 93 GLN C . 30737 1 418 . 1 . 1 93 93 GLN CA C 13 57.153 0.000 . 6 . . . . A 93 GLN CA . 30737 1 419 . 1 . 1 93 93 GLN CB C 13 29.226 0.000 . 6 . . . . A 93 GLN CB . 30737 1 420 . 1 . 1 93 93 GLN N N 15 124.427 0.000 . 6 . . . . A 93 GLN N . 30737 1 421 . 1 . 1 94 94 ILE H H 1 7.688 0.000 . 6 . . . . A 94 ILE H . 30737 1 422 . 1 . 1 94 94 ILE CA C 13 62.479 0.000 . 6 . . . . A 94 ILE CA . 30737 1 423 . 1 . 1 94 94 ILE CB C 13 40.711 0.000 . 6 . . . . A 94 ILE CB . 30737 1 424 . 1 . 1 94 94 ILE N N 15 125.457 0.000 . 6 . . . . A 94 ILE N . 30737 1 stop_ save_