data_30121 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30121 _Entry.Title ; Atomic Resolution Structure of Monomorphic AB42 Amyloid Fibrils ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2016-06-20 _Entry.Accession_date 2016-06-20 _Entry.Last_release_date 2016-07-11 _Entry.Original_release_date 2016-07-11 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLID-STATE _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 M. Colvin M. T. . . 30121 2 R. Silvers R. . . . 30121 3 Q. 'Zhe Ni' Q. . . . 30121 4 T. Can T. V. . . 30121 5 I. Sergeyev I. . . . 30121 6 M. Rosay M. . . . 30121 7 K. Donovan K. J. . . 30121 8 B. Michael B. . . . 30121 9 J. Wall J. . . . 30121 10 S. Linse S. . . . 30121 11 R. Griffin R. G. . . 30121 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'PROTEIN FIBRIL' . 30121 'amyloid beta' . 30121 fibril . 30121 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30121 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 123 30121 '15N chemical shifts' 29 30121 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 . . 2016-07-11 . original BMRB . 30121 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 5KK3 'BMRB Entry Tracking System' 30121 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30121 _Citation.ID 1 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1021/jacs.5b03997 _Citation.PubMed_ID 26001057 _Citation.Full_citation . _Citation.Title ; High resolution structural characterization of AB42 amyloid fibrils by magic angle spinning NMR. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Am. Chem. Soc.' _Citation.Journal_name_full . _Citation.Journal_volume 137 _Citation.Journal_issue . _Citation.Journal_ASTM JACSAT _Citation.Journal_ISSN 1520-5126 _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 7509 _Citation.Page_last 7518 _Citation.Year 2015 _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 Michael Colvin M. T. . . 30121 1 2 Robert Silvers R. . . . 30121 1 3 Birgitta Frohm B. . . . 30121 1 4 Yongchao Su Y. . . . 30121 1 5 Sara Linse S. . . . 30121 1 6 Robert Griffin R. G. . . 30121 1 stop_ save_ save_citation_2 _Citation.Sf_category citations _Citation.Sf_framecode citation_2 _Citation.Entry_ID 30121 _Citation.ID 2 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1021/jacs.6b05129 _Citation.PubMed_ID 27355699 _Citation.Full_citation . _Citation.Title ; Atomic Resolution Structure of Monomorphic AB42 Amyloid Fibrils. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Am. Chem. Soc.' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM JACSAT _Citation.Journal_ISSN 1520-5126 _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year 2016 _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 M. Colvin M. T. . . 30121 2 2 R. Silvers R. . . . 30121 2 3 Q. Ni Q. Z. . . 30121 2 4 T. Can T. V. . . 30121 2 5 I. Sergeyev I. V. . . 30121 2 6 M. Rosay M. . . . 30121 2 7 K. Donovan K. J. . . 30121 2 8 B. Michael B. . . . 30121 2 9 J. Wall J. S. . . 30121 2 10 S. Linse S. . . . 30121 2 11 R. Griffin R. G. . . 30121 2 12 M. Colvin M. T. . . 30121 2 13 R. Silvers R. . . . 30121 2 14 B. Frohm B. . . . 30121 2 15 Y. Su Y. . . . 30121 2 16 S. Linse S. . . . 30121 2 17 R. Griffin R. G. . . 30121 2 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30121 _Assembly.ID 1 _Assembly.Name 'Beta-amyloid protein 42' _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 . . . . . . 30121 1 2 'entity_1, 2' 1 $entity_1 B B yes . . . . . . 30121 1 3 'entity_1, 3' 1 $entity_1 C C yes . . . . . . 30121 1 4 'entity_1, 4' 1 $entity_1 D D yes . . . . . . 30121 1 5 'entity_1, 5' 1 $entity_1 E E yes . . . . . . 30121 1 6 'entity_1, 6' 1 $entity_1 F F yes . . . . . . 30121 1 7 'entity_1, 7' 1 $entity_1 G G yes . . . . . . 30121 1 8 'entity_1, 8' 1 $entity_1 H H yes . . . . . . 30121 1 9 'entity_1, 9' 1 $entity_1 I I yes . . . . . . 30121 1 10 'entity_1, 10' 1 $entity_1 J J yes . . . . . . 30121 1 11 'entity_1, 11' 1 $entity_1 K K yes . . . . . . 30121 1 12 'entity_1, 12' 1 $entity_1 L L yes . . . . . . 30121 1 13 'entity_1, 13' 1 $entity_1 M M yes . . . . . . 30121 1 14 'entity_1, 14' 1 $entity_1 N N yes . . . . . . 30121 1 15 'entity_1, 15' 1 $entity_1 O O yes . . . . . . 30121 1 16 'entity_1, 16' 1 $entity_1 P P yes . . . . . . 30121 1 17 'entity_1, 17' 1 $entity_1 Q Q yes . . . . . . 30121 1 18 'entity_1, 18' 1 $entity_1 R R yes . . . . . . 30121 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30121 _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,C,D,E,F,G,H,I,J,K,L,M,N,O,P,Q,R _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; DAEFRHDSGYEVHHQKLVFF AEDVGSNKGAIIGLMVGGVV IA ; _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 42 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment 'residues 672-713' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 4520.087 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID ABPP na 30121 1 APP na 30121 1 APPI na 30121 1 'Alzheimer disease amyloid protein' na 30121 1 'Amyloid beta A4 protein' na 30121 1 'Amyloid precursor protein' na 30121 1 'Beta-amyloid precursor protein' na 30121 1 CVAP na 30121 1 'Cerebral vascular amyloid peptide' na 30121 1 PN-II na 30121 1 PreA4 na 30121 1 'Protease nexin-II' na 30121 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 . ASP . 30121 1 2 . ALA . 30121 1 3 . GLU . 30121 1 4 . PHE . 30121 1 5 . ARG . 30121 1 6 . HIS . 30121 1 7 . ASP . 30121 1 8 . SER . 30121 1 9 . GLY . 30121 1 10 . TYR . 30121 1 11 . GLU . 30121 1 12 . VAL . 30121 1 13 . HIS . 30121 1 14 . HIS . 30121 1 15 . GLN . 30121 1 16 . LYS . 30121 1 17 . LEU . 30121 1 18 . VAL . 30121 1 19 . PHE . 30121 1 20 . PHE . 30121 1 21 . ALA . 30121 1 22 . GLU . 30121 1 23 . ASP . 30121 1 24 . VAL . 30121 1 25 . GLY . 30121 1 26 . SER . 30121 1 27 . ASN . 30121 1 28 . LYS . 30121 1 29 . GLY . 30121 1 30 . ALA . 30121 1 31 . ILE . 30121 1 32 . ILE . 30121 1 33 . GLY . 30121 1 34 . LEU . 30121 1 35 . MET . 30121 1 36 . VAL . 30121 1 37 . GLY . 30121 1 38 . GLY . 30121 1 39 . VAL . 30121 1 40 . VAL . 30121 1 41 . ILE . 30121 1 42 . ALA . 30121 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 30121 1 . ALA 2 2 30121 1 . GLU 3 3 30121 1 . PHE 4 4 30121 1 . ARG 5 5 30121 1 . HIS 6 6 30121 1 . ASP 7 7 30121 1 . SER 8 8 30121 1 . GLY 9 9 30121 1 . TYR 10 10 30121 1 . GLU 11 11 30121 1 . VAL 12 12 30121 1 . HIS 13 13 30121 1 . HIS 14 14 30121 1 . GLN 15 15 30121 1 . LYS 16 16 30121 1 . LEU 17 17 30121 1 . VAL 18 18 30121 1 . PHE 19 19 30121 1 . PHE 20 20 30121 1 . ALA 21 21 30121 1 . GLU 22 22 30121 1 . ASP 23 23 30121 1 . VAL 24 24 30121 1 . GLY 25 25 30121 1 . SER 26 26 30121 1 . ASN 27 27 30121 1 . LYS 28 28 30121 1 . GLY 29 29 30121 1 . ALA 30 30 30121 1 . ILE 31 31 30121 1 . ILE 32 32 30121 1 . GLY 33 33 30121 1 . LEU 34 34 30121 1 . MET 35 35 30121 1 . VAL 36 36 30121 1 . GLY 37 37 30121 1 . GLY 38 38 30121 1 . VAL 39 39 30121 1 . VAL 40 40 30121 1 . ILE 41 41 30121 1 . ALA 42 42 30121 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 30121 _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 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . 'APP, A4, AD1' . 30121 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 30121 _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' . . 562 Escherichia coli . . . . . . . . . . 30121 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 30121 _Sample.ID 1 _Sample.Type solid _Sample.Sub_type . _Sample.Details '1 mg/uL [U-100% 13C; U-100% 15N] AB42-M01-42, 20 mM sodium phosphate, 0.2 mM EDTA, 0.02 % sodium azide, 100% H2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% H2O' _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 AB42-M01-42 '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 1 . . g/L . . . . 30121 1 2 EDTA 'natural abundance' . . . . . . 0.2 . . mM . . . . 30121 1 3 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 30121 1 4 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 30121 1 stop_ save_ save_sample_4 _Sample.Sf_category sample _Sample.Sf_framecode sample_4 _Sample.Entry_ID 30121 _Sample.ID 2 _Sample.Type solid _Sample.Sub_type . _Sample.Details '1 mg/uL [U-30% 13C; U-30% 15N] AB42-M01-42, 20 mM sodium phosphate, 0.2 mM EDTA, 0.02 % sodium azide, 100% H2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% H2O' _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 AB42-M01-42 '[U-30% 13C; U-30% 15N]' . . 1 $entity_1 . . 1 . . g/L . . . . 30121 2 2 EDTA 'natural abundance' . . . . . . 0.2 . . mM . . . . 30121 2 3 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 30121 2 4 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 30121 2 stop_ save_ save_sample_5 _Sample.Sf_category sample _Sample.Sf_framecode sample_5 _Sample.Entry_ID 30121 _Sample.ID 3 _Sample.Type solid _Sample.Sub_type . _Sample.Details '1 mg/uL [1,6-13C-glucose, U-100% 15N] AB42-M01-42, 20 mM sodium phosphate, 0.2 mM EDTA, 0.02 % sodium azide, 100% H2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% H2O' _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 AB42-M01-42 '[1,6-13C-glucose, U-100% 15N]' . . 1 $entity_1 . . 1 . . g/L . . . . 30121 3 2 EDTA 'natural abundance' . . . . . . 0.2 . . mM . . . . 30121 3 3 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 30121 3 4 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 30121 3 stop_ save_ save_sample_6 _Sample.Sf_category sample _Sample.Sf_framecode sample_6 _Sample.Entry_ID 30121 _Sample.ID 4 _Sample.Type solid _Sample.Sub_type . _Sample.Details '1 mg/uL [2-13C-glycerol, U-100% 15N] AB42-M01-42, 20 mM sodium phosphate, 0.2 mM EDTA, 0.02 % sodium azide, 100% H2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% H2O' _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 AB42-M01-42 '[2-13C-glycerol, U-100% 15N]' . . 1 $entity_1 . . 1 . . g/L . . . . 30121 4 2 EDTA 'natural abundance' . . . . . . 0.2 . . mM . . . . 30121 4 3 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 30121 4 4 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 30121 4 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 30121 _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 'ionic strength' 1 . mM 30121 1 pH 8.0 . pH 30121 1 pressure 1 . atm 30121 1 temperature 277 . K 30121 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30121 _Software.ID 1 _Software.Name CYANA _Software.Version 3.97 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 30121 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 30121 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30121 _Software.ID 2 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 30121 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 30121 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30121 _Software.ID 3 _Software.Name SPARKY _Software.Version 3.113 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 30121 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 30121 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30121 _Software.ID 4 _Software.Name TOPSPIN _Software.Version 3.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 30121 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 30121 4 processing 30121 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 30121 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AvanceIII _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 30121 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Home-built _NMR_spectrometer.Model RUBEN750 _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 save_ save_NMR_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_3 _NMR_spectrometer.Entry_ID 30121 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AvanceIII _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 30121 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker AvanceIII . 800 . . . 30121 1 2 NMR_spectrometer_2 Home-built RUBEN750 . 750 . . . 30121 1 3 NMR_spectrometer_3 Bruker AvanceIII . 600 . . . 30121 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 30121 _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 'PAR 5 ms mixing' no . . . . . . . . . . 1 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30121 1 2 'PAR 10 ms mixing' no . . . . . . . . . . 1 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30121 1 3 'PAR 20 ms mixing' no . . . . . . . . . . 1 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30121 1 4 'PAIN 30 ms mixing' no . . . . . . . . . . 1 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30121 1 5 'DARR 25 ms mixing' no . . . . . . . . . . 1 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30121 1 6 'DARR 100 ms mixing' no . . . . . . . . . . 2 $sample_4 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30121 1 7 'ZF-TEDOR 6.4 ms mixing' no . . . . . . . . . . 3 $sample_5 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30121 1 8 FS-REDOR no . . . . . . . . . . 2 $sample_4 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30121 1 9 FS-REDOR no . . . . . . . . . . 1 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30121 1 10 'PAR 20 ms mixing' no . . . . . . . . . . 2 $sample_4 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30121 1 11 'DARR 400 ms mixing' no . . . . . . . . . . 4 $sample_6 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30121 1 12 'DARR 100 ms mixing' no . . . . . . . . . . 3 $sample_5 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30121 1 13 'ZF-TEDOR 12 ms mixing' no . . . . . . . . . . 3 $sample_5 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30121 1 14 '3D CONCA' no . . . . . . . . . . 1 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30121 1 15 '3D NCOCX' no . . . . . . . . . . 1 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30121 1 16 '3D NCACX' no . . . . . . . . . . 1 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30121 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 30121 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details ; Chemical shift referencing was done on Adamantane according to Morcombe at. al. (C.R. Morcombe, K.W. Zilm / Journal of Magnetic Resonance 162 (2003) 479-486) ; 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 0.000 internal indirect 0.25144953 . . . . . 30121 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.10132912 . . . . . 30121 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 30121 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 'PAR 5 ms mixing' . . . 30121 1 2 'PAR 10 ms mixing' . . . 30121 1 3 'PAR 20 ms mixing' . . . 30121 1 4 'PAIN 30 ms mixing' . . . 30121 1 5 'DARR 25 ms mixing' . . . 30121 1 6 'DARR 100 ms mixing' . . . 30121 1 7 'ZF-TEDOR 6.4 ms mixing' . . . 30121 1 10 'PAR 20 ms mixing' . . . 30121 1 11 'DARR 400 ms mixing' . . . 30121 1 12 'DARR 100 ms mixing' . . . 30121 1 13 'ZF-TEDOR 12 ms mixing' . . . 30121 1 14 '3D CONCA' . . . 30121 1 15 '3D NCOCX' . . . 30121 1 16 '3D NCACX' . . . 30121 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 2 $software_2 . . 30121 1 4 $software_4 . . 30121 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 15 15 GLN C C 13 173.126 0.062 . . . . . A 15 GLN C . 30121 1 2 . 1 1 15 15 GLN CA C 13 53.478 0.073 . . . . . A 15 GLN CA . 30121 1 3 . 1 1 15 15 GLN CB C 13 35.235 0.071 . . . . . A 15 GLN CB . 30121 1 4 . 1 1 15 15 GLN CG C 13 34.215 0.095 . . . . . A 15 GLN CG . 30121 1 5 . 1 1 15 15 GLN CD C 13 178.727 0.087 . . . . . A 15 GLN CD . 30121 1 6 . 1 1 15 15 GLN NE2 N 15 110.859 0.000 . . . . . A 15 GLN NE2 . 30121 1 7 . 1 1 16 16 LYS C C 13 171.806 0.093 . . . . . A 16 LYS C . 30121 1 8 . 1 1 16 16 LYS CA C 13 54.451 0.091 . . . . . A 16 LYS CA . 30121 1 9 . 1 1 16 16 LYS CB C 13 36.701 0.180 . . . . . A 16 LYS CB . 30121 1 10 . 1 1 16 16 LYS CG C 13 25.686 0.186 . . . . . A 16 LYS CG . 30121 1 11 . 1 1 16 16 LYS CD C 13 30.274 0.135 . . . . . A 16 LYS CD . 30121 1 12 . 1 1 16 16 LYS N N 15 124.543 0.000 . . . . . A 16 LYS N . 30121 1 13 . 1 1 17 17 LEU C C 13 174.433 0.076 . . . . . A 17 LEU C . 30121 1 14 . 1 1 17 17 LEU CA C 13 54.187 0.072 . . . . . A 17 LEU CA . 30121 1 15 . 1 1 17 17 LEU CB C 13 44.749 0.064 . . . . . A 17 LEU CB . 30121 1 16 . 1 1 17 17 LEU CG C 13 28.690 0.056 . . . . . A 17 LEU CG . 30121 1 17 . 1 1 17 17 LEU CD1 C 13 22.396 0.070 . . . . . A 17 LEU CD1 . 30121 1 18 . 1 1 17 17 LEU CD2 C 13 25.433 0.060 . . . . . A 17 LEU CD2 . 30121 1 19 . 1 1 17 17 LEU N N 15 132.095 0.157 . . . . . A 17 LEU N . 30121 1 20 . 1 1 18 18 VAL C C 13 173.687 0.081 . . . . . A 18 VAL C . 30121 1 21 . 1 1 18 18 VAL CA C 13 58.859 0.091 . . . . . A 18 VAL CA . 30121 1 22 . 1 1 18 18 VAL CB C 13 35.216 0.193 . . . . . A 18 VAL CB . 30121 1 23 . 1 1 18 18 VAL CG1 C 13 20.309 0.064 . . . . . A 18 VAL CG1 . 30121 1 24 . 1 1 18 18 VAL N N 15 125.254 0.106 . . . . . A 18 VAL N . 30121 1 25 . 1 1 19 19 PHE C C 13 174.335 0.087 . . . . . A 19 PHE C . 30121 1 26 . 1 1 19 19 PHE CA C 13 59.850 0.107 . . . . . A 19 PHE CA . 30121 1 27 . 1 1 19 19 PHE CB C 13 40.720 0.150 . . . . . A 19 PHE CB . 30121 1 28 . 1 1 19 19 PHE CG C 13 138.325 0.186 . . . . . A 19 PHE CG . 30121 1 29 . 1 1 19 19 PHE CD1 C 13 130.449 0.098 . . . . . A 19 PHE CD1 . 30121 1 30 . 1 1 19 19 PHE CE1 C 13 129.617 0.073 . . . . . A 19 PHE CE1 . 30121 1 31 . 1 1 19 19 PHE CZ C 13 128.134 0.064 . . . . . A 19 PHE CZ . 30121 1 32 . 1 1 19 19 PHE N N 15 130.345 0.042 . . . . . A 19 PHE N . 30121 1 33 . 1 1 20 20 PHE C C 13 174.282 0.075 . . . . . A 20 PHE C . 30121 1 34 . 1 1 20 20 PHE CA C 13 56.321 0.081 . . . . . A 20 PHE CA . 30121 1 35 . 1 1 20 20 PHE CB C 13 38.495 0.156 . . . . . A 20 PHE CB . 30121 1 36 . 1 1 20 20 PHE CG C 13 140.987 0.192 . . . . . A 20 PHE CG . 30121 1 37 . 1 1 20 20 PHE CD1 C 13 130.499 0.086 . . . . . A 20 PHE CD1 . 30121 1 38 . 1 1 20 20 PHE CE1 C 13 129.802 0.098 . . . . . A 20 PHE CE1 . 30121 1 39 . 1 1 20 20 PHE CZ C 13 126.956 0.158 . . . . . A 20 PHE CZ . 30121 1 40 . 1 1 20 20 PHE N N 15 117.176 0.082 . . . . . A 20 PHE N . 30121 1 41 . 1 1 21 21 ALA C C 13 176.622 0.088 . . . . . A 21 ALA C . 30121 1 42 . 1 1 21 21 ALA CA C 13 52.260 0.112 . . . . . A 21 ALA CA . 30121 1 43 . 1 1 21 21 ALA CB C 13 20.178 0.091 . . . . . A 21 ALA CB . 30121 1 44 . 1 1 21 21 ALA N N 15 123.468 0.047 . . . . . A 21 ALA N . 30121 1 45 . 1 1 22 22 GLU C C 13 175.325 0.062 . . . . . A 22 GLU C . 30121 1 46 . 1 1 22 22 GLU CA C 13 54.036 0.093 . . . . . A 22 GLU CA . 30121 1 47 . 1 1 22 22 GLU CB C 13 32.921 0.153 . . . . . A 22 GLU CB . 30121 1 48 . 1 1 22 22 GLU CG C 13 35.948 0.204 . . . . . A 22 GLU CG . 30121 1 49 . 1 1 22 22 GLU CD C 13 183.776 0.133 . . . . . A 22 GLU CD . 30121 1 50 . 1 1 22 22 GLU N N 15 118.539 0.030 . . . . . A 22 GLU N . 30121 1 51 . 1 1 23 23 ASP C C 13 175.282 0.085 . . . . . A 23 ASP C . 30121 1 52 . 1 1 23 23 ASP CA C 13 55.424 0.099 . . . . . A 23 ASP CA . 30121 1 53 . 1 1 23 23 ASP CB C 13 41.059 0.143 . . . . . A 23 ASP CB . 30121 1 54 . 1 1 23 23 ASP CG C 13 179.940 0.107 . . . . . A 23 ASP CG . 30121 1 55 . 1 1 23 23 ASP N N 15 121.834 0.202 . . . . . A 23 ASP N . 30121 1 56 . 1 1 24 24 VAL C C 13 176.766 0.081 . . . . . A 24 VAL C . 30121 1 57 . 1 1 24 24 VAL CA C 13 58.860 0.151 . . . . . A 24 VAL CA . 30121 1 58 . 1 1 24 24 VAL CB C 13 35.305 0.075 . . . . . A 24 VAL CB . 30121 1 59 . 1 1 24 24 VAL CG1 C 13 20.353 0.092 . . . . . A 24 VAL CG1 . 30121 1 60 . 1 1 24 24 VAL CG2 C 13 22.549 0.141 . . . . . A 24 VAL CG2 . 30121 1 61 . 1 1 24 24 VAL N N 15 117.978 0.072 . . . . . A 24 VAL N . 30121 1 62 . 1 1 25 25 GLY C C 13 173.712 0.067 . . . . . A 25 GLY C . 30121 1 63 . 1 1 25 25 GLY CA C 13 47.768 0.132 . . . . . A 25 GLY CA . 30121 1 64 . 1 1 25 25 GLY N N 15 117.205 0.067 . . . . . A 25 GLY N . 30121 1 65 . 1 1 26 26 SER C C 13 172.409 0.091 . . . . . A 26 SER C . 30121 1 66 . 1 1 26 26 SER CA C 13 55.939 0.070 . . . . . A 26 SER CA . 30121 1 67 . 1 1 26 26 SER CB C 13 65.331 0.033 . . . . . A 26 SER CB . 30121 1 68 . 1 1 26 26 SER N N 15 113.300 0.102 . . . . . A 26 SER N . 30121 1 69 . 1 1 27 27 ASN C C 13 173.725 0.073 . . . . . A 27 ASN C . 30121 1 70 . 1 1 27 27 ASN CA C 13 52.758 0.090 . . . . . A 27 ASN CA . 30121 1 71 . 1 1 27 27 ASN CB C 13 42.701 0.075 . . . . . A 27 ASN CB . 30121 1 72 . 1 1 27 27 ASN N N 15 118.549 0.077 . . . . . A 27 ASN N . 30121 1 73 . 1 1 28 28 LYS C C 13 175.183 0.074 . . . . . A 28 LYS C . 30121 1 74 . 1 1 28 28 LYS CA C 13 54.717 0.113 . . . . . A 28 LYS CA . 30121 1 75 . 1 1 28 28 LYS CB C 13 35.042 0.084 . . . . . A 28 LYS CB . 30121 1 76 . 1 1 28 28 LYS CG C 13 25.977 0.064 . . . . . A 28 LYS CG . 30121 1 77 . 1 1 28 28 LYS CD C 13 29.810 0.070 . . . . . A 28 LYS CD . 30121 1 78 . 1 1 28 28 LYS CE C 13 42.007 0.087 . . . . . A 28 LYS CE . 30121 1 79 . 1 1 28 28 LYS N N 15 130.235 0.139 . . . . . A 28 LYS N . 30121 1 80 . 1 1 28 28 LYS NZ N 15 33.326 0.089 . . . . . A 28 LYS NZ . 30121 1 81 . 1 1 29 29 GLY C C 13 171.050 0.055 . . . . . A 29 GLY C . 30121 1 82 . 1 1 29 29 GLY CA C 13 48.091 0.070 . . . . . A 29 GLY CA . 30121 1 83 . 1 1 29 29 GLY N N 15 112.477 0.130 . . . . . A 29 GLY N . 30121 1 84 . 1 1 30 30 ALA C C 13 175.667 0.145 . . . . . A 30 ALA C . 30121 1 85 . 1 1 30 30 ALA CA C 13 50.342 0.109 . . . . . A 30 ALA CA . 30121 1 86 . 1 1 30 30 ALA CB C 13 21.254 0.153 . . . . . A 30 ALA CB . 30121 1 87 . 1 1 30 30 ALA N N 15 125.078 0.117 . . . . . A 30 ALA N . 30121 1 88 . 1 1 31 31 ILE C C 13 173.401 0.097 . . . . . A 31 ILE C . 30121 1 89 . 1 1 31 31 ILE CA C 13 59.321 0.100 . . . . . A 31 ILE CA . 30121 1 90 . 1 1 31 31 ILE CB C 13 44.004 0.060 . . . . . A 31 ILE CB . 30121 1 91 . 1 1 31 31 ILE CG1 C 13 27.332 0.050 . . . . . A 31 ILE CG1 . 30121 1 92 . 1 1 31 31 ILE CG2 C 13 18.599 0.094 . . . . . A 31 ILE CG2 . 30121 1 93 . 1 1 31 31 ILE CD1 C 13 14.004 0.073 . . . . . A 31 ILE CD1 . 30121 1 94 . 1 1 31 31 ILE N N 15 121.069 0.087 . . . . . A 31 ILE N . 30121 1 95 . 1 1 32 32 ILE C C 13 174.110 0.088 . . . . . A 32 ILE C . 30121 1 96 . 1 1 32 32 ILE CA C 13 59.636 0.086 . . . . . A 32 ILE CA . 30121 1 97 . 1 1 32 32 ILE CB C 13 40.957 0.098 . . . . . A 32 ILE CB . 30121 1 98 . 1 1 32 32 ILE CG1 C 13 27.272 0.076 . . . . . A 32 ILE CG1 . 30121 1 99 . 1 1 32 32 ILE CG2 C 13 18.602 0.068 . . . . . A 32 ILE CG2 . 30121 1 100 . 1 1 32 32 ILE CD1 C 13 14.096 0.063 . . . . . A 32 ILE CD1 . 30121 1 101 . 1 1 32 32 ILE N N 15 125.711 0.076 . . . . . A 32 ILE N . 30121 1 102 . 1 1 33 33 GLY C C 13 172.132 0.135 . . . . . A 33 GLY C . 30121 1 103 . 1 1 33 33 GLY CA C 13 45.437 0.082 . . . . . A 33 GLY CA . 30121 1 104 . 1 1 33 33 GLY N N 15 110.799 0.100 . . . . . A 33 GLY N . 30121 1 105 . 1 1 34 34 LEU C C 13 178.208 0.168 . . . . . A 34 LEU C . 30121 1 106 . 1 1 34 34 LEU CA C 13 56.656 0.073 . . . . . A 34 LEU CA . 30121 1 107 . 1 1 34 34 LEU CB C 13 41.688 0.103 . . . . . A 34 LEU CB . 30121 1 108 . 1 1 34 34 LEU CG C 13 27.067 0.084 . . . . . A 34 LEU CG . 30121 1 109 . 1 1 34 34 LEU CD1 C 13 20.968 0.061 . . . . . A 34 LEU CD1 . 30121 1 110 . 1 1 34 34 LEU CD2 C 13 25.971 0.065 . . . . . A 34 LEU CD2 . 30121 1 111 . 1 1 34 34 LEU N N 15 110.722 0.110 . . . . . A 34 LEU N . 30121 1 112 . 1 1 35 35 MET C C 13 172.996 0.190 . . . . . A 35 MET C . 30121 1 113 . 1 1 35 35 MET CA C 13 54.449 0.086 . . . . . A 35 MET CA . 30121 1 114 . 1 1 35 35 MET CB C 13 36.414 0.106 . . . . . A 35 MET CB . 30121 1 115 . 1 1 35 35 MET CG C 13 30.550 0.160 . . . . . A 35 MET CG . 30121 1 116 . 1 1 35 35 MET CE C 13 16.916 0.050 . . . . . A 35 MET CE . 30121 1 117 . 1 1 35 35 MET N N 15 118.639 0.021 . . . . . A 35 MET N . 30121 1 118 . 1 1 36 36 VAL C C 13 174.685 0.098 . . . . . A 36 VAL C . 30121 1 119 . 1 1 36 36 VAL CA C 13 60.158 0.085 . . . . . A 36 VAL CA . 30121 1 120 . 1 1 36 36 VAL CB C 13 34.455 0.089 . . . . . A 36 VAL CB . 30121 1 121 . 1 1 36 36 VAL CG1 C 13 19.454 0.071 . . . . . A 36 VAL CG1 . 30121 1 122 . 1 1 36 36 VAL CG2 C 13 21.191 0.066 . . . . . A 36 VAL CG2 . 30121 1 123 . 1 1 36 36 VAL N N 15 124.553 0.083 . . . . . A 36 VAL N . 30121 1 124 . 1 1 37 37 GLY C C 13 173.226 0.098 . . . . . A 37 GLY C . 30121 1 125 . 1 1 37 37 GLY CA C 13 45.103 0.153 . . . . . A 37 GLY CA . 30121 1 126 . 1 1 37 37 GLY N N 15 115.380 0.139 . . . . . A 37 GLY N . 30121 1 127 . 1 1 38 38 GLY C C 13 170.883 0.000 . . . . . A 38 GLY C . 30121 1 128 . 1 1 38 38 GLY CA C 13 48.271 0.129 . . . . . A 38 GLY CA . 30121 1 129 . 1 1 38 38 GLY N N 15 110.755 0.003 . . . . . A 38 GLY N . 30121 1 130 . 1 1 39 39 VAL C C 13 173.647 0.000 . . . . . A 39 VAL C . 30121 1 131 . 1 1 39 39 VAL CA C 13 61.124 0.053 . . . . . A 39 VAL CA . 30121 1 132 . 1 1 39 39 VAL CB C 13 34.655 0.091 . . . . . A 39 VAL CB . 30121 1 133 . 1 1 39 39 VAL CG1 C 13 20.277 0.033 . . . . . A 39 VAL CG1 . 30121 1 134 . 1 1 39 39 VAL CG2 C 13 21.032 0.099 . . . . . A 39 VAL CG2 . 30121 1 135 . 1 1 39 39 VAL N N 15 129.119 0.201 . . . . . A 39 VAL N . 30121 1 136 . 1 1 40 40 VAL C C 13 173.771 0.065 . . . . . A 40 VAL C . 30121 1 137 . 1 1 40 40 VAL CA C 13 60.802 0.087 . . . . . A 40 VAL CA . 30121 1 138 . 1 1 40 40 VAL CB C 13 34.601 0.093 . . . . . A 40 VAL CB . 30121 1 139 . 1 1 40 40 VAL CG1 C 13 20.736 0.115 . . . . . A 40 VAL CG1 . 30121 1 140 . 1 1 40 40 VAL CG2 C 13 20.360 0.061 . . . . . A 40 VAL CG2 . 30121 1 141 . 1 1 40 40 VAL N N 15 128.176 0.113 . . . . . A 40 VAL N . 30121 1 142 . 1 1 41 41 ILE C C 13 173.009 0.112 . . . . . A 41 ILE C . 30121 1 143 . 1 1 41 41 ILE CA C 13 59.593 0.087 . . . . . A 41 ILE CA . 30121 1 144 . 1 1 41 41 ILE CB C 13 39.498 0.061 . . . . . A 41 ILE CB . 30121 1 145 . 1 1 41 41 ILE CG1 C 13 27.435 0.077 . . . . . A 41 ILE CG1 . 30121 1 146 . 1 1 41 41 ILE CG2 C 13 18.587 0.064 . . . . . A 41 ILE CG2 . 30121 1 147 . 1 1 41 41 ILE CD1 C 13 14.257 0.094 . . . . . A 41 ILE CD1 . 30121 1 148 . 1 1 41 41 ILE N N 15 127.510 0.117 . . . . . A 41 ILE N . 30121 1 149 . 1 1 42 42 ALA C C 13 182.006 0.144 . . . . . A 42 ALA C . 30121 1 150 . 1 1 42 42 ALA CA C 13 52.502 0.107 . . . . . A 42 ALA CA . 30121 1 151 . 1 1 42 42 ALA CB C 13 20.287 0.090 . . . . . A 42 ALA CB . 30121 1 152 . 1 1 42 42 ALA N N 15 134.098 0.127 . . . . . A 42 ALA N . 30121 1 stop_ save_