data_34456 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34456 _Entry.Title ; Mixing Abeta(1-40) and Abeta(1-42) peptides generates unique amyloid fibrils ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-11-21 _Entry.Accession_date 2019-11-21 _Entry.Last_release_date 2020-07-14 _Entry.Original_release_date 2020-07-14 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.6.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLID-STATE NMR' _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_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 L. Cerofolini L. . . . 34456 2 E. Ravera E. . . . 34456 3 S. Bologna S. . . . 34456 4 T. Wiglenda T. . . . 34456 5 A. Boddrich A. . . . 34456 6 B. Purfurst B. . . . 34456 7 A. Benilova A. . . . 34456 8 M. Korsak M. . . . 34456 9 G. Gallo G. . . . 34456 10 D. Rizzo D. . . . 34456 11 L. Gonnelli L. . . . 34456 12 M. Fragai M. . . . 34456 13 B. 'De Strooper' B. . . . 34456 14 E. Wanker E. E. . . 34456 15 C. Luchinat C. . . . 34456 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID "amyloid beta peptides Alzheimer's disease solid-state NMR supramolecular assembly" . 34456 'protein fibril' . 34456 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34456 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 373 34456 '15N chemical shifts' 82 34456 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 . . 2020-08-15 2019-11-21 update BMRB 'update entry citation' 34456 1 . . 2020-07-18 2019-11-21 original author 'original release' 34456 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6TI7 'BMRB Entry Tracking System' 34456 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34456 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 32749391 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Mixing Abeta(1-40) and Abeta(1-42) peptides generates unique amyloid fibrils ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Chem. Commun. (Camb.)' _Citation.Journal_name_full 'Chemical communications (Cambridge, England)' _Citation.Journal_volume 56 _Citation.Journal_issue 62 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1364-548X _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 8830 _Citation.Page_last 8833 _Citation.Year 2020 _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 L. Cerofolini L. . . . 34456 1 2 E. Ravera E. . . . 34456 1 3 S. Bologna S. . . . 34456 1 4 T. Wiglenda T. . . . 34456 1 5 A. Boddrich A. . . . 34456 1 6 B. Purfurst B. . . . 34456 1 7 A. Benilova A. . . . 34456 1 8 M. Korsak M. . . . 34456 1 9 G. Gallo G. . . . 34456 1 10 D. Rizzo D. . . . 34456 1 11 L. Gonnelli L. . . . 34456 1 12 M. Fragai M. . . . 34456 1 13 B. 'De Strooper' B. . . . 34456 1 14 E. Wanker E. E. . . 34456 1 15 C. Luchinat C. . . . 34456 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34456 _Assembly.ID 1 _Assembly.Name 'Amyloid beta A4 protein' _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 unit_1 1 $entity_1 A A yes . . . . . . 34456 1 2 unit_2 1 $entity_1 C C yes . . . . . . 34456 1 3 unit_3 1 $entity_1 E E yes . . . . . . 34456 1 4 unit_4 1 $entity_1 G G yes . . . . . . 34456 1 5 unit_5 1 $entity_1 J J yes . . . . . . 34456 1 6 unit_6 1 $entity_1 L L yes . . . . . . 34456 1 7 unit_7 1 $entity_1 N N yes . . . . . . 34456 1 8 unit_8 1 $entity_1 P P yes . . . . . . 34456 1 9 unit_9 2 $entity_2 B B yes . . . . . . 34456 1 10 unit_10 2 $entity_2 D D yes . . . . . . 34456 1 11 unit_11 2 $entity_2 F F yes . . . . . . 34456 1 12 unit_12 2 $entity_2 H H yes . . . . . . 34456 1 13 unit_13 2 $entity_2 I I yes . . . . . . 34456 1 14 unit_14 2 $entity_2 K K yes . . . . . . 34456 1 15 unit_15 2 $entity_2 M M yes . . . . . . 34456 1 16 unit_16 2 $entity_2 O O yes . . . . . . 34456 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34456 _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,C,to,P _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; DAEFRHDSGYEVHHQKLVFF AEDVGSNKGAIIGLMVGGVV ; _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 40 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 4335.852 _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 common 34456 1 APP common 34456 1 APPI common 34456 1 'Alzheimer disease amyloid protein' common 34456 1 'Amyloid precursor protein' common 34456 1 'Amyloid-beta A4 protein' common 34456 1 CVAP common 34456 1 'Cerebral vascular amyloid peptide' common 34456 1 PN-II common 34456 1 PreA4 common 34456 1 'Protease nexin-II' common 34456 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 . 34456 1 2 . ALA . 34456 1 3 . GLU . 34456 1 4 . PHE . 34456 1 5 . ARG . 34456 1 6 . HIS . 34456 1 7 . ASP . 34456 1 8 . SER . 34456 1 9 . GLY . 34456 1 10 . TYR . 34456 1 11 . GLU . 34456 1 12 . VAL . 34456 1 13 . HIS . 34456 1 14 . HIS . 34456 1 15 . GLN . 34456 1 16 . LYS . 34456 1 17 . LEU . 34456 1 18 . VAL . 34456 1 19 . PHE . 34456 1 20 . PHE . 34456 1 21 . ALA . 34456 1 22 . GLU . 34456 1 23 . ASP . 34456 1 24 . VAL . 34456 1 25 . GLY . 34456 1 26 . SER . 34456 1 27 . ASN . 34456 1 28 . LYS . 34456 1 29 . GLY . 34456 1 30 . ALA . 34456 1 31 . ILE . 34456 1 32 . ILE . 34456 1 33 . GLY . 34456 1 34 . LEU . 34456 1 35 . MET . 34456 1 36 . VAL . 34456 1 37 . GLY . 34456 1 38 . GLY . 34456 1 39 . VAL . 34456 1 40 . VAL . 34456 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 34456 1 . ALA 2 2 34456 1 . GLU 3 3 34456 1 . PHE 4 4 34456 1 . ARG 5 5 34456 1 . HIS 6 6 34456 1 . ASP 7 7 34456 1 . SER 8 8 34456 1 . GLY 9 9 34456 1 . TYR 10 10 34456 1 . GLU 11 11 34456 1 . VAL 12 12 34456 1 . HIS 13 13 34456 1 . HIS 14 14 34456 1 . GLN 15 15 34456 1 . LYS 16 16 34456 1 . LEU 17 17 34456 1 . VAL 18 18 34456 1 . PHE 19 19 34456 1 . PHE 20 20 34456 1 . ALA 21 21 34456 1 . GLU 22 22 34456 1 . ASP 23 23 34456 1 . VAL 24 24 34456 1 . GLY 25 25 34456 1 . SER 26 26 34456 1 . ASN 27 27 34456 1 . LYS 28 28 34456 1 . GLY 29 29 34456 1 . ALA 30 30 34456 1 . ILE 31 31 34456 1 . ILE 32 32 34456 1 . GLY 33 33 34456 1 . LEU 34 34 34456 1 . MET 35 35 34456 1 . VAL 36 36 34456 1 . GLY 37 37 34456 1 . GLY 38 38 34456 1 . VAL 39 39 34456 1 . VAL 40 40 34456 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 34456 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name entity_2 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID B,D,to,O _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 no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID 2 _Entity.Fragment . _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 common 34456 2 APP common 34456 2 APPI common 34456 2 'Alzheimer disease amyloid protein' common 34456 2 'Amyloid precursor protein' common 34456 2 'Amyloid-beta A4 protein' common 34456 2 CVAP common 34456 2 'Cerebral vascular amyloid peptide' common 34456 2 PN-II common 34456 2 PreA4 common 34456 2 'Protease nexin-II' common 34456 2 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 . 34456 2 2 . ALA . 34456 2 3 . GLU . 34456 2 4 . PHE . 34456 2 5 . ARG . 34456 2 6 . HIS . 34456 2 7 . ASP . 34456 2 8 . SER . 34456 2 9 . GLY . 34456 2 10 . TYR . 34456 2 11 . GLU . 34456 2 12 . VAL . 34456 2 13 . HIS . 34456 2 14 . HIS . 34456 2 15 . GLN . 34456 2 16 . LYS . 34456 2 17 . LEU . 34456 2 18 . VAL . 34456 2 19 . PHE . 34456 2 20 . PHE . 34456 2 21 . ALA . 34456 2 22 . GLU . 34456 2 23 . ASP . 34456 2 24 . VAL . 34456 2 25 . GLY . 34456 2 26 . SER . 34456 2 27 . ASN . 34456 2 28 . LYS . 34456 2 29 . GLY . 34456 2 30 . ALA . 34456 2 31 . ILE . 34456 2 32 . ILE . 34456 2 33 . GLY . 34456 2 34 . LEU . 34456 2 35 . MET . 34456 2 36 . VAL . 34456 2 37 . GLY . 34456 2 38 . GLY . 34456 2 39 . VAL . 34456 2 40 . VAL . 34456 2 41 . ILE . 34456 2 42 . ALA . 34456 2 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 34456 2 . ALA 2 2 34456 2 . GLU 3 3 34456 2 . PHE 4 4 34456 2 . ARG 5 5 34456 2 . HIS 6 6 34456 2 . ASP 7 7 34456 2 . SER 8 8 34456 2 . GLY 9 9 34456 2 . TYR 10 10 34456 2 . GLU 11 11 34456 2 . VAL 12 12 34456 2 . HIS 13 13 34456 2 . HIS 14 14 34456 2 . GLN 15 15 34456 2 . LYS 16 16 34456 2 . LEU 17 17 34456 2 . VAL 18 18 34456 2 . PHE 19 19 34456 2 . PHE 20 20 34456 2 . ALA 21 21 34456 2 . GLU 22 22 34456 2 . ASP 23 23 34456 2 . VAL 24 24 34456 2 . GLY 25 25 34456 2 . SER 26 26 34456 2 . ASN 27 27 34456 2 . LYS 28 28 34456 2 . GLY 29 29 34456 2 . ALA 30 30 34456 2 . ILE 31 31 34456 2 . ILE 32 32 34456 2 . GLY 33 33 34456 2 . LEU 34 34 34456 2 . MET 35 35 34456 2 . VAL 36 36 34456 2 . GLY 37 37 34456 2 . GLY 38 38 34456 2 . VAL 39 39 34456 2 . VAL 40 40 34456 2 . ILE 41 41 34456 2 . ALA 42 42 34456 2 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 34456 _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' . 34456 1 2 2 $entity_2 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . 'APP, A4, AD1' . 34456 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 34456 _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 . . . . . . . . . . 34456 1 2 2 $entity_2 . 'recombinant technology' 'Escherichia coli' . . 562 Escherichia coli . . . . . . . . . . 34456 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34456 _Sample.ID 1 _Sample.Name . _Sample.Type fiber _Sample.Sub_type . _Sample.Details '50 uM [U-100% 13C; U-100% 15N] Amyloid-beta peptide 1-40, 50 uM Amyloid-beta peptide 1-42, 50 mM ammonium acetate, H2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system 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 'Amyloid-beta peptide 1-40' '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 50 . . uM . . . . 34456 1 2 'Amyloid-beta peptide 1-42' 'natural abundance' . . 2 $entity_2 . . 50 . . uM . . . . 34456 1 3 'ammonium acetate' 'natural abundance' . . . . . . 50 . . mM . . . . 34456 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 34456 _Sample.ID 2 _Sample.Name . _Sample.Type fiber _Sample.Sub_type . _Sample.Details '70 uM [U-100% 13C; U-100% 15N] Amyloid-beta peptide 1-40, 30 uM Amyloid-beta peptide 1-42, 50 mM ammonium acetate, H2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system 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 'Amyloid-beta peptide 1-40' '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 70 . . uM . . . . 34456 2 2 'Amyloid-beta peptide 1-42' 'natural abundance' . . 2 $entity_2 . . 30 . . uM . . . . 34456 2 3 'ammonium acetate' 'natural abundance' . . . . . . 50 . . mM . . . . 34456 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 34456 _Sample.ID 3 _Sample.Name . _Sample.Type fiber _Sample.Sub_type . _Sample.Details '50 uM Amyloid-beta peptide 1-40, 50 uM [U-100% 13C; U-100% 15N] Amyloid-beta peptide 1-42, 50 mM ammonium acetate, H2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system 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 'Amyloid-beta peptide 1-40' 'natural abundance' . . 1 $entity_1 . . 50 . . uM . . . . 34456 3 2 'Amyloid-beta peptide 1-42' '[U-100% 13C; U-100% 15N]' . . 2 $entity_2 . . 50 . . uM . . . . 34456 3 3 'ammonium acetate' 'natural abundance' . . . . . . 50 . . mM . . . . 34456 3 stop_ save_ save_sample_4 _Sample.Sf_category sample _Sample.Sf_framecode sample_4 _Sample.Entry_ID 34456 _Sample.ID 4 _Sample.Name . _Sample.Type fiber _Sample.Sub_type . _Sample.Details '50 uM [U-100% 13C] Amyloid-beta peptide 1-40, 50 uM [U-100% 15N] Amyloid-beta peptide 1-42, 50 mM ammonium acetate, H2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system 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 'Amyloid-beta peptide 1-40' '[U-100% 13C]' . . 1 $entity_1 . . 50 . . uM . . . . 34456 4 2 'Amyloid-beta peptide 1-42' '[U-100% 15N]' . . 2 $entity_2 . . 50 . . uM . . . . 34456 4 3 'ammonium acetate' 'natural abundance' . . . . . . 50 . . mM . . . . 34456 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 34456 _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 pH 8.5 . pH 34456 1 pressure 1 . atm 34456 1 temperature 283 . K 34456 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34456 _Software.ID 1 _Software.Type . _Software.Name TopSpin _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 34456 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . processing 34456 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34456 _Software.ID 2 _Software.Type . _Software.Name CARA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 34456 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 34456 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34456 _Software.ID 3 _Software.Type . _Software.Name HADDOCK _Software.Version 2.2 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Bonvin . . 34456 3 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'structure calculation' 34456 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 34456 _Software.ID 4 _Software.Type . _Software.Name MODELLER _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Fiser and Sali' . . 34456 4 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'structure calculation' 34456 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 34456 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE II' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 34456 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 850 save_ save_NMR_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_3 _NMR_spectrometer.Entry_ID 34456 _NMR_spectrometer.ID 3 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 34456 _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 Bruker 'AVANCE II' . 700 . . . 34456 1 2 NMR_spectrometer_2 Bruker 'AVANCE III' . 850 . . . 34456 1 3 NMR_spectrometer_3 Bruker 'AVANCE III' . 800 . . . 34456 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 34456 _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 '2D 15N-13C NCA' no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 34456 1 2 '2D 15N-13C NCO' no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 34456 1 3 '3D NCACX' no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 34456 1 4 '3D NCOCX' no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 34456 1 5 '3D NCACB' no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 34456 1 6 '3D N(CO)CACB' no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 34456 1 7 '3D CANCO' no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 34456 1 8 '2D 13C-13C SHANGHAI (15-300 ms)' no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34456 1 9 '2D 13C-13C PDSD (400, 800 ms)' no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34456 1 10 '2D 13C-15N PAIN (10 ms)' no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34456 1 11 '2D 15N-13C NCA' no . . . . . . . . . . 2 $sample_2 anisotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 34456 1 12 '2D 13C-13C DARR (100 ms)' no . . . . . . . . . . 2 $sample_2 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34456 1 13 '2D 15N-13C NCA' no . . . . . . . . . . 3 $sample_3 anisotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 34456 1 14 '2D 15N-13C NCO' no . . . . . . . . . . 3 $sample_3 anisotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 34456 1 15 '2D 13C-13C SHANGHAI (15-300 ms)' no . . . . . . . . . . 3 $sample_3 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34456 1 16 '2D 15N-13C hNhhC' no . . . . . . . . . . 4 $sample_4 anisotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . 34456 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 34456 _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 carbons' . . . . ppm 0.000 external direct 1 . . . . . 34456 1 N 15 'liquid anhydrous ammonia' nitrogen . . . . ppm 0.000 external direct 1 . . . . . 34456 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 34456 _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 . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 15N-13C NCA' . . . 34456 1 2 '2D 15N-13C NCO' . . . 34456 1 3 '3D NCACX' . . . 34456 1 4 '3D NCOCX' . . . 34456 1 5 '3D NCACB' . . . 34456 1 6 '3D N(CO)CACB' . . . 34456 1 7 '3D CANCO' . . . 34456 1 8 '2D 13C-13C SHANGHAI (15-300 ms)' . . . 34456 1 9 '2D 13C-13C PDSD (400, 800 ms)' . . . 34456 1 10 '2D 13C-15N PAIN (10 ms)' . . . 34456 1 11 '2D 15N-13C NCA' . . . 34456 1 12 '2D 13C-13C DARR (100 ms)' . . . 34456 1 13 '2D 15N-13C NCA' . . . 34456 1 14 '2D 15N-13C NCO' . . . 34456 1 15 '2D 13C-13C SHANGHAI (15-300 ms)' . . . 34456 1 16 '2D 15N-13C hNhhC' . . . 34456 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 1 1 ASP C C 13 172.758 0.3 . 1 . . . . A 1 ASP C . 34456 1 2 . 1 . 1 1 1 ASP CA C 13 52.028 0.3 . 1 . . . . A 1 ASP CA . 34456 1 3 . 1 . 1 1 1 ASP CB C 13 41.529 0.3 . 1 . . . . A 1 ASP CB . 34456 1 4 . 1 . 1 1 1 ASP CG C 13 179.540 0.3 . 1 . . . . A 1 ASP CG . 34456 1 5 . 1 . 1 1 1 ASP N N 15 130.337 0.3 . 1 . . . . A 1 ASP N . 34456 1 6 . 1 . 1 2 2 ALA C C 13 174.804 0.3 . 1 . . . . A 2 ALA C . 34456 1 7 . 1 . 1 2 2 ALA CA C 13 49.036 0.3 . 1 . . . . A 2 ALA CA . 34456 1 8 . 1 . 1 2 2 ALA CB C 13 22.229 0.3 . 1 . . . . A 2 ALA CB . 34456 1 9 . 1 . 1 2 2 ALA N N 15 125.125 0.3 . 1 . . . . A 2 ALA N . 34456 1 10 . 1 . 1 3 3 GLU C C 13 172.758 0.3 . 1 . . . . A 3 GLU C . 34456 1 11 . 1 . 1 3 3 GLU CA C 13 53.639 0.3 . 1 . . . . A 3 GLU CA . 34456 1 12 . 1 . 1 3 3 GLU CB C 13 32.019 0.3 . 1 . . . . A 3 GLU CB . 34456 1 13 . 1 . 1 3 3 GLU CG C 13 34.637 0.3 . 1 . . . . A 3 GLU CG . 34456 1 14 . 1 . 1 3 3 GLU CD C 13 180.565 0.3 . 1 . . . . A 3 GLU CD . 34456 1 15 . 1 . 1 3 3 GLU N N 15 124.357 0.3 . 1 . . . . A 3 GLU N . 34456 1 16 . 1 . 1 4 4 PHE C C 13 173.990 0.3 . 1 . . . . A 4 PHE C . 34456 1 17 . 1 . 1 4 4 PHE CA C 13 57.386 0.3 . 1 . . . . A 4 PHE CA . 34456 1 18 . 1 . 1 4 4 PHE CB C 13 40.375 0.3 . 1 . . . . A 4 PHE CB . 34456 1 19 . 1 . 1 4 4 PHE CG C 13 137.523 0.3 . 1 . . . . A 4 PHE CG . 34456 1 20 . 1 . 1 4 4 PHE CD1 C 13 130.492 0.3 . 1 . . . . A 4 PHE CD1 . 34456 1 21 . 1 . 1 4 4 PHE CE1 C 13 129.683 0.3 . 1 . . . . A 4 PHE CE1 . 34456 1 22 . 1 . 1 4 4 PHE N N 15 127.610 0.3 . 1 . . . . A 4 PHE N . 34456 1 23 . 1 . 1 5 5 ARG C C 13 181.505 0.3 . 1 . . . . A 5 ARG C . 34456 1 24 . 1 . 1 5 5 ARG CA C 13 53.940 0.3 . 1 . . . . A 5 ARG CA . 34456 1 25 . 1 . 1 5 5 ARG CB C 13 35.649 0.3 . 1 . . . . A 5 ARG CB . 34456 1 26 . 1 . 1 5 5 ARG CG C 13 25.921 0.3 . 1 . . . . A 5 ARG CG . 34456 1 27 . 1 . 1 5 5 ARG CD C 13 43.008 0.3 . 1 . . . . A 5 ARG CD . 34456 1 28 . 1 . 1 5 5 ARG CZ C 13 158.633 0.3 . 1 . . . . A 5 ARG CZ . 34456 1 29 . 1 . 1 5 5 ARG N N 15 127.421 0.3 . 1 . . . . A 5 ARG N . 34456 1 30 . 1 . 1 6 6 HIS C C 13 174.291 0.3 . 1 . . . . A 6 HIS C . 34456 1 31 . 1 . 1 6 6 HIS CA C 13 53.453 0.3 . 1 . . . . A 6 HIS CA . 34456 1 32 . 1 . 1 6 6 HIS CB C 13 30.139 0.3 . 1 . . . . A 6 HIS CB . 34456 1 33 . 1 . 1 6 6 HIS CG C 13 131.642 0.3 . 1 . . . . A 6 HIS CG . 34456 1 34 . 1 . 1 6 6 HIS CD2 C 13 116.388 0.3 . 1 . . . . A 6 HIS CD2 . 34456 1 35 . 1 . 1 6 6 HIS CE1 C 13 134.609 0.3 . 1 . . . . A 6 HIS CE1 . 34456 1 36 . 1 . 1 6 6 HIS N N 15 127.638 0.3 . 1 . . . . A 6 HIS N . 34456 1 37 . 1 . 1 7 7 ASP C C 13 175.923 0.3 . 1 . . . . A 7 ASP C . 34456 1 38 . 1 . 1 7 7 ASP CA C 13 54.629 0.3 . 1 . . . . A 7 ASP CA . 34456 1 39 . 1 . 1 7 7 ASP CB C 13 38.956 0.3 . 1 . . . . A 7 ASP CB . 34456 1 40 . 1 . 1 7 7 ASP CG C 13 178.973 0.3 . 1 . . . . A 7 ASP CG . 34456 1 41 . 1 . 1 7 7 ASP N N 15 124.043 0.3 . 1 . . . . A 7 ASP N . 34456 1 42 . 1 . 1 8 8 SER C C 13 172.307 0.3 . 1 . . . . A 8 SER C . 34456 1 43 . 1 . 1 8 8 SER CA C 13 55.449 0.3 . 1 . . . . A 8 SER CA . 34456 1 44 . 1 . 1 8 8 SER CB C 13 63.447 0.3 . 1 . . . . A 8 SER CB . 34456 1 45 . 1 . 1 8 8 SER N N 15 111.244 0.3 . 1 . . . . A 8 SER N . 34456 1 46 . 1 . 1 9 9 GLY C C 13 172.482 0.3 . 1 . . . . A 9 GLY C . 34456 1 47 . 1 . 1 9 9 GLY CA C 13 42.174 0.3 . 1 . . . . A 9 GLY CA . 34456 1 48 . 1 . 1 9 9 GLY N N 15 114.288 0.3 . 1 . . . . A 9 GLY N . 34456 1 49 . 1 . 1 10 10 TYR C C 13 173.368 0.3 . 1 . . . . A 10 TYR C . 34456 1 50 . 1 . 1 10 10 TYR CA C 13 56.258 0.3 . 1 . . . . A 10 TYR CA . 34456 1 51 . 1 . 1 10 10 TYR CB C 13 34.772 0.3 . 1 . . . . A 10 TYR CB . 34456 1 52 . 1 . 1 10 10 TYR CG C 13 127.497 0.3 . 1 . . . . A 10 TYR CG . 34456 1 53 . 1 . 1 10 10 TYR CD1 C 13 132.205 0.3 . 1 . . . . A 10 TYR CD1 . 34456 1 54 . 1 . 1 10 10 TYR CE1 C 13 116.659 0.3 . 1 . . . . A 10 TYR CE1 . 34456 1 55 . 1 . 1 10 10 TYR N N 15 123.519 0.3 . 1 . . . . A 10 TYR N . 34456 1 56 . 1 . 1 11 11 GLU C C 13 172.412 0.3 . 1 . . . . A 11 GLU C . 34456 1 57 . 1 . 1 11 11 GLU CA C 13 52.995 0.3 . 1 . . . . A 11 GLU CA . 34456 1 58 . 1 . 1 11 11 GLU CB C 13 32.330 0.3 . 1 . . . . A 11 GLU CB . 34456 1 59 . 1 . 1 11 11 GLU CG C 13 33.952 0.3 . 1 . . . . A 11 GLU CG . 34456 1 60 . 1 . 1 11 11 GLU CD C 13 179.473 0.3 . 1 . . . . A 11 GLU CD . 34456 1 61 . 1 . 1 11 11 GLU N N 15 118.008 0.3 . 1 . . . . A 11 GLU N . 34456 1 62 . 1 . 1 12 12 VAL C C 13 174.191 0.3 . 1 . . . . A 12 VAL C . 34456 1 63 . 1 . 1 12 12 VAL CA C 13 60.896 0.3 . 1 . . . . A 12 VAL CA . 34456 1 64 . 1 . 1 12 12 VAL CB C 13 31.567 0.3 . 1 . . . . A 12 VAL CB . 34456 1 65 . 1 . 1 12 12 VAL CG1 C 13 19.801 0.3 . 1 . . . . A 12 VAL CG1 . 34456 1 66 . 1 . 1 12 12 VAL CG2 C 13 19.491 0.3 . 1 . . . . A 12 VAL CG2 . 34456 1 67 . 1 . 1 12 12 VAL N N 15 125.160 0.3 . 1 . . . . A 12 VAL N . 34456 1 68 . 1 . 1 13 13 HIS C C 13 175.937 0.3 . 1 . . . . A 13 HIS C . 34456 1 69 . 1 . 1 13 13 HIS CA C 13 49.744 0.3 . 1 . . . . A 13 HIS CA . 34456 1 70 . 1 . 1 13 13 HIS CB C 13 32.499 0.3 . 1 . . . . A 13 HIS CB . 34456 1 71 . 1 . 1 13 13 HIS CG C 13 137.361 0.3 . 1 . . . . A 13 HIS CG . 34456 1 72 . 1 . 1 13 13 HIS CD2 C 13 111.770 0.3 . 1 . . . . A 13 HIS CD2 . 34456 1 73 . 1 . 1 13 13 HIS CE1 C 13 138.860 0.3 . 1 . . . . A 13 HIS CE1 . 34456 1 74 . 1 . 1 13 13 HIS N N 15 125.407 0.3 . 1 . . . . A 13 HIS N . 34456 1 75 . 1 . 1 14 14 HIS C C 13 173.443 0.3 . 1 . . . . A 14 HIS C . 34456 1 76 . 1 . 1 14 14 HIS CA C 13 49.924 0.3 . 1 . . . . A 14 HIS CA . 34456 1 77 . 1 . 1 14 14 HIS CB C 13 29.325 0.3 . 1 . . . . A 14 HIS CB . 34456 1 78 . 1 . 1 14 14 HIS CG C 13 132.854 0.3 . 1 . . . . A 14 HIS CG . 34456 1 79 . 1 . 1 14 14 HIS CD2 C 13 116.084 0.3 . 1 . . . . A 14 HIS CD2 . 34456 1 80 . 1 . 1 14 14 HIS N N 15 126.220 0.3 . 1 . . . . A 14 HIS N . 34456 1 81 . 1 . 1 15 15 GLN C C 13 175.826 0.3 . 1 . . . . A 15 GLN C . 34456 1 82 . 1 . 1 15 15 GLN CA C 13 55.028 0.3 . 1 . . . . A 15 GLN CA . 34456 1 83 . 1 . 1 15 15 GLN CB C 13 34.488 0.3 . 1 . . . . A 15 GLN CB . 34456 1 84 . 1 . 1 15 15 GLN CG C 13 35.339 0.3 . 1 . . . . A 15 GLN CG . 34456 1 85 . 1 . 1 15 15 GLN CD C 13 178.891 0.3 . 1 . . . . A 15 GLN CD . 34456 1 86 . 1 . 1 15 15 GLN N N 15 118.815 0.3 . 1 . . . . A 15 GLN N . 34456 1 87 . 1 . 1 16 16 LYS C C 13 171.871 0.3 . 1 . . . . A 16 LYS C . 34456 1 88 . 1 . 1 16 16 LYS CA C 13 53.683 0.3 . 1 . . . . A 16 LYS CA . 34456 1 89 . 1 . 1 16 16 LYS CB C 13 35.768 0.3 . 1 . . . . A 16 LYS CB . 34456 1 90 . 1 . 1 16 16 LYS CG C 13 23.812 0.3 . 1 . . . . A 16 LYS CG . 34456 1 91 . 1 . 1 16 16 LYS CD C 13 29.600 0.3 . 1 . . . . A 16 LYS CD . 34456 1 92 . 1 . 1 16 16 LYS CE C 13 40.376 0.3 . 1 . . . . A 16 LYS CE . 34456 1 93 . 1 . 1 16 16 LYS N N 15 130.052 0.3 . 1 . . . . A 16 LYS N . 34456 1 94 . 1 . 1 17 17 LEU C C 13 173.705 0.3 . 1 . . . . A 17 LEU C . 34456 1 95 . 1 . 1 17 17 LEU CA C 13 53.992 0.3 . 1 . . . . A 17 LEU CA . 34456 1 96 . 1 . 1 17 17 LEU CB C 13 44.862 0.3 . 1 . . . . A 17 LEU CB . 34456 1 97 . 1 . 1 17 17 LEU CG C 13 30.089 0.3 . 1 . . . . A 17 LEU CG . 34456 1 98 . 1 . 1 17 17 LEU CD1 C 13 27.262 0.3 . 1 . . . . A 17 LEU CD1 . 34456 1 99 . 1 . 1 17 17 LEU CD2 C 13 22.391 0.3 . 1 . . . . A 17 LEU CD2 . 34456 1 100 . 1 . 1 17 17 LEU N N 15 128.999 0.3 . 1 . . . . A 17 LEU N . 34456 1 101 . 1 . 1 18 18 VAL C C 13 171.209 0.3 . 1 . . . . A 18 VAL C . 34456 1 102 . 1 . 1 18 18 VAL CA C 13 59.329 0.3 . 1 . . . . A 18 VAL CA . 34456 1 103 . 1 . 1 18 18 VAL CB C 13 34.468 0.3 . 1 . . . . A 18 VAL CB . 34456 1 104 . 1 . 1 18 18 VAL CG1 C 13 21.822 0.3 . 1 . . . . A 18 VAL CG1 . 34456 1 105 . 1 . 1 18 18 VAL CG2 C 13 19.212 0.3 . 1 . . . . A 18 VAL CG2 . 34456 1 106 . 1 . 1 18 18 VAL N N 15 121.497 0.3 . 1 . . . . A 18 VAL N . 34456 1 107 . 1 . 1 19 19 PHE C C 13 173.517 0.3 . 1 . . . . A 19 PHE C . 34456 1 108 . 1 . 1 19 19 PHE CA C 13 51.074 0.3 . 1 . . . . A 19 PHE CA . 34456 1 109 . 1 . 1 19 19 PHE CB C 13 40.247 0.3 . 1 . . . . A 19 PHE CB . 34456 1 110 . 1 . 1 19 19 PHE CG C 13 137.889 0.3 . 1 . . . . A 19 PHE CG . 34456 1 111 . 1 . 1 19 19 PHE CD1 C 13 130.094 0.3 . 1 . . . . A 19 PHE CD1 . 34456 1 112 . 1 . 1 19 19 PHE CE1 C 13 128.931 0.3 . 1 . . . . A 19 PHE CE1 . 34456 1 113 . 1 . 1 19 19 PHE CZ C 13 125.775 0.3 . 1 . . . . A 19 PHE CZ . 34456 1 114 . 1 . 1 19 19 PHE N N 15 129.196 0.3 . 1 . . . . A 19 PHE N . 34456 1 115 . 1 . 1 20 20 PHE C C 13 172.056 0.3 . 1 . . . . A 20 PHE C . 34456 1 116 . 1 . 1 20 20 PHE CA C 13 51.053 0.3 . 1 . . . . A 20 PHE CA . 34456 1 117 . 1 . 1 20 20 PHE CB C 13 39.620 0.3 . 1 . . . . A 20 PHE CB . 34456 1 118 . 1 . 1 20 20 PHE CG C 13 137.825 0.3 . 1 . . . . A 20 PHE CG . 34456 1 119 . 1 . 1 20 20 PHE CD1 C 13 130.185 0.3 . 1 . . . . A 20 PHE CD1 . 34456 1 120 . 1 . 1 20 20 PHE CE1 C 13 128.418 0.3 . 1 . . . . A 20 PHE CE1 . 34456 1 121 . 1 . 1 20 20 PHE CZ C 13 125.659 0.3 . 1 . . . . A 20 PHE CZ . 34456 1 122 . 1 . 1 20 20 PHE N N 15 126.935 0.3 . 1 . . . . A 20 PHE N . 34456 1 123 . 1 . 1 21 21 ALA C C 13 172.583 0.3 . 1 . . . . A 21 ALA C . 34456 1 124 . 1 . 1 21 21 ALA CA C 13 48.681 0.3 . 1 . . . . A 21 ALA CA . 34456 1 125 . 1 . 1 21 21 ALA CB C 13 20.370 0.3 . 1 . . . . A 21 ALA CB . 34456 1 126 . 1 . 1 21 21 ALA N N 15 125.938 0.3 . 1 . . . . A 21 ALA N . 34456 1 127 . 1 . 1 22 22 GLU C C 13 174.354 0.3 . 1 . . . . A 22 GLU C . 34456 1 128 . 1 . 1 22 22 GLU CA C 13 52.513 0.3 . 1 . . . . A 22 GLU CA . 34456 1 129 . 1 . 1 22 22 GLU CB C 13 34.189 0.3 . 1 . . . . A 22 GLU CB . 34456 1 130 . 1 . 1 22 22 GLU CG C 13 35.508 0.3 . 1 . . . . A 22 GLU CG . 34456 1 131 . 1 . 1 22 22 GLU CD C 13 182.622 0.3 . 1 . . . . A 22 GLU CD . 34456 1 132 . 1 . 1 22 22 GLU N N 15 123.795 0.3 . 1 . . . . A 22 GLU N . 34456 1 133 . 1 . 1 23 23 ASP C C 13 173.308 0.3 . 1 . . . . A 23 ASP C . 34456 1 134 . 1 . 1 23 23 ASP CA C 13 53.678 0.3 . 1 . . . . A 23 ASP CA . 34456 1 135 . 1 . 1 23 23 ASP CB C 13 36.252 0.3 . 1 . . . . A 23 ASP CB . 34456 1 136 . 1 . 1 23 23 ASP CG C 13 179.892 0.3 . 1 . . . . A 23 ASP CG . 34456 1 137 . 1 . 1 23 23 ASP N N 15 123.983 0.3 . 1 . . . . A 23 ASP N . 34456 1 138 . 1 . 1 24 24 VAL C C 13 173.837 0.3 . 1 . . . . A 24 VAL C . 34456 1 139 . 1 . 1 24 24 VAL CA C 13 59.353 0.3 . 1 . . . . A 24 VAL CA . 34456 1 140 . 1 . 1 24 24 VAL CB C 13 31.885 0.3 . 1 . . . . A 24 VAL CB . 34456 1 141 . 1 . 1 24 24 VAL CG1 C 13 21.446 0.3 . 1 . . . . A 24 VAL CG1 . 34456 1 142 . 1 . 1 24 24 VAL CG2 C 13 19.967 0.3 . 1 . . . . A 24 VAL CG2 . 34456 1 143 . 1 . 1 24 24 VAL N N 15 123.724 0.3 . 1 . . . . A 24 VAL N . 34456 1 144 . 1 . 1 25 25 GLY C C 13 172.426 0.3 . 1 . . . . A 25 GLY C . 34456 1 145 . 1 . 1 25 25 GLY CA C 13 44.868 0.3 . 1 . . . . A 25 GLY CA . 34456 1 146 . 1 . 1 25 25 GLY N N 15 112.764 0.3 . 1 . . . . A 25 GLY N . 34456 1 147 . 1 . 1 26 26 SER C C 13 172.492 0.3 . 1 . . . . A 26 SER C . 34456 1 148 . 1 . 1 26 26 SER CA C 13 58.369 0.3 . 1 . . . . A 26 SER CA . 34456 1 149 . 1 . 1 26 26 SER CB C 13 59.798 0.3 . 1 . . . . A 26 SER CB . 34456 1 150 . 1 . 1 26 26 SER N N 15 107.839 0.3 . 1 . . . . A 26 SER N . 34456 1 151 . 1 . 1 27 27 ASN C C 13 171.298 0.3 . 1 . . . . A 27 ASN C . 34456 1 152 . 1 . 1 27 27 ASN CA C 13 52.839 0.3 . 1 . . . . A 27 ASN CA . 34456 1 153 . 1 . 1 27 27 ASN CB C 13 39.615 0.3 . 1 . . . . A 27 ASN CB . 34456 1 154 . 1 . 1 27 27 ASN N N 15 118.107 0.3 . 1 . . . . A 27 ASN N . 34456 1 155 . 1 . 1 28 28 LYS C C 13 175.144 0.3 . 1 . . . . A 28 LYS C . 34456 1 156 . 1 . 1 28 28 LYS CA C 13 53.308 0.3 . 1 . . . . A 28 LYS CA . 34456 1 157 . 1 . 1 28 28 LYS CB C 13 34.080 0.3 . 1 . . . . A 28 LYS CB . 34456 1 158 . 1 . 1 28 28 LYS CG C 13 24.371 0.3 . 1 . . . . A 28 LYS CG . 34456 1 159 . 1 . 1 28 28 LYS CD C 13 28.934 0.3 . 1 . . . . A 28 LYS CD . 34456 1 160 . 1 . 1 28 28 LYS CE C 13 41.088 0.3 . 1 . . . . A 28 LYS CE . 34456 1 161 . 1 . 1 28 28 LYS N N 15 123.135 0.3 . 1 . . . . A 28 LYS N . 34456 1 162 . 1 . 1 29 29 GLY C C 13 171.043 0.3 . 1 . . . . A 29 GLY C . 34456 1 163 . 1 . 1 29 29 GLY CA C 13 46.933 0.3 . 1 . . . . A 29 GLY CA . 34456 1 164 . 1 . 1 29 29 GLY N N 15 118.206 0.3 . 1 . . . . A 29 GLY N . 34456 1 165 . 1 . 1 30 30 ALA C C 13 173.984 0.3 . 1 . . . . A 30 ALA C . 34456 1 166 . 1 . 1 30 30 ALA CA C 13 48.869 0.3 . 1 . . . . A 30 ALA CA . 34456 1 167 . 1 . 1 30 30 ALA CB C 13 21.340 0.3 . 1 . . . . A 30 ALA CB . 34456 1 168 . 1 . 1 30 30 ALA N N 15 120.294 0.3 . 1 . . . . A 30 ALA N . 34456 1 169 . 1 . 1 31 31 ILE C C 13 173.034 0.3 . 1 . . . . A 31 ILE C . 34456 1 170 . 1 . 1 31 31 ILE CA C 13 59.129 0.3 . 1 . . . . A 31 ILE CA . 34456 1 171 . 1 . 1 31 31 ILE CB C 13 39.927 0.3 . 1 . . . . A 31 ILE CB . 34456 1 172 . 1 . 1 31 31 ILE CG1 C 13 26.250 0.3 . 1 . . . . A 31 ILE CG1 . 34456 1 173 . 1 . 1 31 31 ILE CG2 C 13 16.366 0.3 . 1 . . . . A 31 ILE CG2 . 34456 1 174 . 1 . 1 31 31 ILE CD1 C 13 12.497 0.3 . 1 . . . . A 31 ILE CD1 . 34456 1 175 . 1 . 1 31 31 ILE N N 15 121.100 0.3 . 1 . . . . A 31 ILE N . 34456 1 176 . 1 . 1 32 32 ILE C C 13 173.892 0.3 . 1 . . . . A 32 ILE C . 34456 1 177 . 1 . 1 32 32 ILE CA C 13 57.510 0.3 . 1 . . . . A 32 ILE CA . 34456 1 178 . 1 . 1 32 32 ILE CB C 13 39.951 0.3 . 1 . . . . A 32 ILE CB . 34456 1 179 . 1 . 1 32 32 ILE CG1 C 13 26.171 0.3 . 1 . . . . A 32 ILE CG1 . 34456 1 180 . 1 . 1 32 32 ILE CG2 C 13 15.214 0.3 . 1 . . . . A 32 ILE CG2 . 34456 1 181 . 1 . 1 32 32 ILE CD1 C 13 13.419 0.3 . 1 . . . . A 32 ILE CD1 . 34456 1 182 . 1 . 1 32 32 ILE N N 15 127.838 0.3 . 1 . . . . A 32 ILE N . 34456 1 183 . 1 . 1 33 33 GLY C C 13 174.011 0.3 . 1 . . . . A 33 GLY C . 34456 1 184 . 1 . 1 33 33 GLY CA C 13 47.142 0.3 . 1 . . . . A 33 GLY CA . 34456 1 185 . 1 . 1 33 33 GLY N N 15 116.193 0.3 . 1 . . . . A 33 GLY N . 34456 1 186 . 1 . 1 34 34 LEU C C 13 173.789 0.3 . 1 . . . . A 34 LEU C . 34456 1 187 . 1 . 1 34 34 LEU CA C 13 53.171 0.3 . 1 . . . . A 34 LEU CA . 34456 1 188 . 1 . 1 34 34 LEU CB C 13 41.295 0.3 . 1 . . . . A 34 LEU CB . 34456 1 189 . 1 . 1 34 34 LEU CG C 13 28.150 0.3 . 1 . . . . A 34 LEU CG . 34456 1 190 . 1 . 1 34 34 LEU CD1 C 13 26.592 0.3 . 1 . . . . A 34 LEU CD1 . 34456 1 191 . 1 . 1 34 34 LEU CD2 C 13 21.592 0.3 . 1 . . . . A 34 LEU CD2 . 34456 1 192 . 1 . 1 34 34 LEU N N 15 126.723 0.3 . 1 . . . . A 34 LEU N . 34456 1 193 . 1 . 1 35 35 MET C C 13 172.302 0.3 . 1 . . . . A 35 MET C . 34456 1 194 . 1 . 1 35 35 MET CA C 13 52.387 0.3 . 1 . . . . A 35 MET CA . 34456 1 195 . 1 . 1 35 35 MET CB C 13 38.330 0.3 . 1 . . . . A 35 MET CB . 34456 1 196 . 1 . 1 35 35 MET CG C 13 29.790 0.3 . 1 . . . . A 35 MET CG . 34456 1 197 . 1 . 1 35 35 MET CE C 13 15.627 0.3 . 1 . . . . A 35 MET CE . 34456 1 198 . 1 . 1 35 35 MET N N 15 123.314 0.3 . 1 . . . . A 35 MET N . 34456 1 199 . 1 . 1 36 36 VAL C C 13 174.463 0.3 . 1 . . . . A 36 VAL C . 34456 1 200 . 1 . 1 36 36 VAL CA C 13 57.912 0.3 . 1 . . . . A 36 VAL CA . 34456 1 201 . 1 . 1 36 36 VAL CB C 13 34.699 0.3 . 1 . . . . A 36 VAL CB . 34456 1 202 . 1 . 1 36 36 VAL CG1 C 13 18.423 0.3 . 1 . . . . A 36 VAL CG1 . 34456 1 203 . 1 . 1 36 36 VAL CG2 C 13 18.342 0.3 . 1 . . . . A 36 VAL CG2 . 34456 1 204 . 1 . 1 36 36 VAL N N 15 122.041 0.3 . 1 . . . . A 36 VAL N . 34456 1 205 . 1 . 1 37 37 GLY C C 13 170.081 0.3 . 1 . . . . A 37 GLY C . 34456 1 206 . 1 . 1 37 37 GLY CA C 13 47.559 0.3 . 1 . . . . A 37 GLY CA . 34456 1 207 . 1 . 1 37 37 GLY N N 15 115.392 0.3 . 1 . . . . A 37 GLY N . 34456 1 208 . 1 . 1 38 38 GLY C C 13 171.035 0.3 . 1 . . . . A 38 GLY C . 34456 1 209 . 1 . 1 38 38 GLY CA C 13 42.871 0.3 . 1 . . . . A 38 GLY CA . 34456 1 210 . 1 . 1 38 38 GLY N N 15 104.780 0.3 . 1 . . . . A 38 GLY N . 34456 1 211 . 1 . 1 39 39 VAL C C 13 172.302 0.3 . 1 . . . . A 39 VAL C . 34456 1 212 . 1 . 1 39 39 VAL CA C 13 59.947 0.3 . 1 . . . . A 39 VAL CA . 34456 1 213 . 1 . 1 39 39 VAL CB C 13 34.146 0.3 . 1 . . . . A 39 VAL CB . 34456 1 214 . 1 . 1 39 39 VAL CG1 C 13 19.346 0.3 . 1 . . . . A 39 VAL CG1 . 34456 1 215 . 1 . 1 39 39 VAL CG2 C 13 18.418 0.3 . 1 . . . . A 39 VAL CG2 . 34456 1 216 . 1 . 1 39 39 VAL N N 15 125.953 0.3 . 1 . . . . A 39 VAL N . 34456 1 217 . 1 . 1 40 40 VAL C C 13 179.258 0.3 . 1 . . . . A 40 VAL C . 34456 1 218 . 1 . 1 40 40 VAL CA C 13 60.181 0.3 . 1 . . . . A 40 VAL CA . 34456 1 219 . 1 . 1 40 40 VAL CB C 13 33.481 0.3 . 1 . . . . A 40 VAL CB . 34456 1 220 . 1 . 1 40 40 VAL CG1 C 13 22.431 0.3 . 1 . . . . A 40 VAL CG1 . 34456 1 221 . 1 . 1 40 40 VAL CG2 C 13 22.138 0.3 . 1 . . . . A 40 VAL CG2 . 34456 1 222 . 1 . 1 40 40 VAL N N 15 130.901 0.3 . 1 . . . . A 40 VAL N . 34456 1 223 . 9 . 2 1 1 ASP C C 13 172.890 0.3 . 1 . . . . B 1 ASP C . 34456 1 224 . 9 . 2 1 1 ASP CA C 13 52.055 0.3 . 1 . . . . B 1 ASP CA . 34456 1 225 . 9 . 2 1 1 ASP CB C 13 41.282 0.3 . 1 . . . . B 1 ASP CB . 34456 1 226 . 9 . 2 1 1 ASP CG C 13 179.679 0.3 . 1 . . . . B 1 ASP CG . 34456 1 227 . 9 . 2 1 1 ASP N N 15 130.269 0.3 . 1 . . . . B 1 ASP N . 34456 1 228 . 9 . 2 2 2 ALA C C 13 174.880 0.3 . 1 . . . . B 2 ALA C . 34456 1 229 . 9 . 2 2 2 ALA CA C 13 48.888 0.3 . 1 . . . . B 2 ALA CA . 34456 1 230 . 9 . 2 2 2 ALA CB C 13 22.186 0.3 . 1 . . . . B 2 ALA CB . 34456 1 231 . 9 . 2 2 2 ALA N N 15 125.125 0.3 . 1 . . . . B 2 ALA N . 34456 1 232 . 9 . 2 3 3 GLU C C 13 172.758 0.3 . 1 . . . . B 3 GLU C . 34456 1 233 . 9 . 2 3 3 GLU CA C 13 53.565 0.3 . 1 . . . . B 3 GLU CA . 34456 1 234 . 9 . 2 3 3 GLU CB C 13 32.068 0.3 . 1 . . . . B 3 GLU CB . 34456 1 235 . 9 . 2 3 3 GLU CG C 13 34.637 0.3 . 1 . . . . B 3 GLU CG . 34456 1 236 . 9 . 2 3 3 GLU CD C 13 180.565 0.3 . 1 . . . . B 3 GLU CD . 34456 1 237 . 9 . 2 3 3 GLU N N 15 124.357 0.3 . 1 . . . . B 3 GLU N . 34456 1 238 . 9 . 2 4 4 PHE C C 13 173.990 0.3 . 1 . . . . B 4 PHE C . 34456 1 239 . 9 . 2 4 4 PHE CA C 13 57.410 0.3 . 1 . . . . B 4 PHE CA . 34456 1 240 . 9 . 2 4 4 PHE CB C 13 40.328 0.3 . 1 . . . . B 4 PHE CB . 34456 1 241 . 9 . 2 4 4 PHE CG C 13 137.360 0.3 . 1 . . . . B 4 PHE CG . 34456 1 242 . 9 . 2 4 4 PHE CD1 C 13 130.867 0.3 . 1 . . . . B 4 PHE CD1 . 34456 1 243 . 9 . 2 4 4 PHE CE1 C 13 129.680 0.3 . 1 . . . . B 4 PHE CE1 . 34456 1 244 . 9 . 2 4 4 PHE N N 15 127.582 0.3 . 1 . . . . B 4 PHE N . 34456 1 245 . 9 . 2 5 5 ARG C C 13 181.482 0.3 . 1 . . . . B 5 ARG C . 34456 1 246 . 9 . 2 5 5 ARG CA C 13 54.184 0.3 . 1 . . . . B 5 ARG CA . 34456 1 247 . 9 . 2 5 5 ARG CB C 13 35.744 0.3 . 1 . . . . B 5 ARG CB . 34456 1 248 . 9 . 2 5 5 ARG CG C 13 25.932 0.3 . 1 . . . . B 5 ARG CG . 34456 1 249 . 9 . 2 5 5 ARG CD C 13 42.949 0.3 . 1 . . . . B 5 ARG CD . 34456 1 250 . 9 . 2 5 5 ARG CZ C 13 158.605 0.3 . 1 . . . . B 5 ARG CZ . 34456 1 251 . 9 . 2 5 5 ARG N N 15 127.456 0.3 . 1 . . . . B 5 ARG N . 34456 1 252 . 9 . 2 6 6 HIS C C 13 173.952 0.3 . 1 . . . . B 6 HIS C . 34456 1 253 . 9 . 2 6 6 HIS CA C 13 53.157 0.3 . 1 . . . . B 6 HIS CA . 34456 1 254 . 9 . 2 6 6 HIS CB C 13 29.918 0.3 . 1 . . . . B 6 HIS CB . 34456 1 255 . 9 . 2 6 6 HIS CG C 13 132.086 0.3 . 1 . . . . B 6 HIS CG . 34456 1 256 . 9 . 2 6 6 HIS CD2 C 13 116.231 0.3 . 1 . . . . B 6 HIS CD2 . 34456 1 257 . 9 . 2 6 6 HIS CE1 C 13 134.852 0.3 . 1 . . . . B 6 HIS CE1 . 34456 1 258 . 9 . 2 6 6 HIS N N 15 127.688 0.3 . 1 . . . . B 6 HIS N . 34456 1 259 . 9 . 2 7 7 ASP C C 13 176.164 0.3 . 1 . . . . B 7 ASP C . 34456 1 260 . 9 . 2 7 7 ASP CA C 13 54.758 0.3 . 1 . . . . B 7 ASP CA . 34456 1 261 . 9 . 2 7 7 ASP CB C 13 39.267 0.3 . 1 . . . . B 7 ASP CB . 34456 1 262 . 9 . 2 7 7 ASP CG C 13 178.658 0.3 . 1 . . . . B 7 ASP CG . 34456 1 263 . 9 . 2 7 7 ASP N N 15 124.000 0.3 . 1 . . . . B 7 ASP N . 34456 1 264 . 9 . 2 8 8 SER C C 13 172.307 0.3 . 1 . . . . B 8 SER C . 34456 1 265 . 9 . 2 8 8 SER CA C 13 55.502 0.3 . 1 . . . . B 8 SER CA . 34456 1 266 . 9 . 2 8 8 SER CB C 13 63.456 0.3 . 1 . . . . B 8 SER CB . 34456 1 267 . 9 . 2 8 8 SER N N 15 111.463 0.3 . 1 . . . . B 8 SER N . 34456 1 268 . 9 . 2 9 9 GLY C C 13 172.482 0.3 . 1 . . . . B 9 GLY C . 34456 1 269 . 9 . 2 9 9 GLY CA C 13 42.174 0.3 . 1 . . . . B 9 GLY CA . 34456 1 270 . 9 . 2 9 9 GLY N N 15 114.288 0.3 . 1 . . . . B 9 GLY N . 34456 1 271 . 9 . 2 10 10 TYR C C 13 173.536 0.3 . 1 . . . . B 10 TYR C . 34456 1 272 . 9 . 2 10 10 TYR CA C 13 56.052 0.3 . 1 . . . . B 10 TYR CA . 34456 1 273 . 9 . 2 10 10 TYR CB C 13 34.822 0.3 . 1 . . . . B 10 TYR CB . 34456 1 274 . 9 . 2 10 10 TYR CG C 13 127.481 0.3 . 1 . . . . B 10 TYR CG . 34456 1 275 . 9 . 2 10 10 TYR CD1 C 13 132.898 0.3 . 1 . . . . B 10 TYR CD1 . 34456 1 276 . 9 . 2 10 10 TYR CE1 C 13 116.659 0.3 . 1 . . . . B 10 TYR CE1 . 34456 1 277 . 9 . 2 10 10 TYR N N 15 123.505 0.3 . 1 . . . . B 10 TYR N . 34456 1 278 . 9 . 2 11 11 GLU C C 13 172.543 0.3 . 1 . . . . B 11 GLU C . 34456 1 279 . 9 . 2 11 11 GLU CA C 13 53.046 0.3 . 1 . . . . B 11 GLU CA . 34456 1 280 . 9 . 2 11 11 GLU CB C 13 31.815 0.3 . 1 . . . . B 11 GLU CB . 34456 1 281 . 9 . 2 11 11 GLU CG C 13 33.861 0.3 . 1 . . . . B 11 GLU CG . 34456 1 282 . 9 . 2 11 11 GLU CD C 13 179.512 0.3 . 1 . . . . B 11 GLU CD . 34456 1 283 . 9 . 2 11 11 GLU N N 15 118.133 0.3 . 1 . . . . B 11 GLU N . 34456 1 284 . 9 . 2 12 12 VAL C C 13 174.158 0.3 . 1 . . . . B 12 VAL C . 34456 1 285 . 9 . 2 12 12 VAL CA C 13 60.992 0.3 . 1 . . . . B 12 VAL CA . 34456 1 286 . 9 . 2 12 12 VAL CB C 13 31.738 0.3 . 1 . . . . B 12 VAL CB . 34456 1 287 . 9 . 2 12 12 VAL CG1 C 13 19.809 0.3 . 1 . . . . B 12 VAL CG1 . 34456 1 288 . 9 . 2 12 12 VAL CG2 C 13 19.491 0.3 . 1 . . . . B 12 VAL CG2 . 34456 1 289 . 9 . 2 12 12 VAL N N 15 125.423 0.3 . 1 . . . . B 12 VAL N . 34456 1 290 . 9 . 2 13 13 HIS C C 13 176.047 0.3 . 1 . . . . B 13 HIS C . 34456 1 291 . 9 . 2 13 13 HIS CA C 13 49.765 0.3 . 1 . . . . B 13 HIS CA . 34456 1 292 . 9 . 2 13 13 HIS CB C 13 32.204 0.3 . 1 . . . . B 13 HIS CB . 34456 1 293 . 9 . 2 13 13 HIS CG C 13 137.554 0.3 . 1 . . . . B 13 HIS CG . 34456 1 294 . 9 . 2 13 13 HIS CD2 C 13 111.924 0.3 . 1 . . . . B 13 HIS CD2 . 34456 1 295 . 9 . 2 13 13 HIS CE1 C 13 138.921 0.3 . 1 . . . . B 13 HIS CE1 . 34456 1 296 . 9 . 2 13 13 HIS N N 15 125.407 0.3 . 1 . . . . B 13 HIS N . 34456 1 297 . 9 . 2 14 14 HIS C C 13 173.529 0.3 . 1 . . . . B 14 HIS C . 34456 1 298 . 9 . 2 14 14 HIS CA C 13 50.002 0.3 . 1 . . . . B 14 HIS CA . 34456 1 299 . 9 . 2 14 14 HIS CB C 13 29.146 0.3 . 1 . . . . B 14 HIS CB . 34456 1 300 . 9 . 2 14 14 HIS CG C 13 132.667 0.3 . 1 . . . . B 14 HIS CG . 34456 1 301 . 9 . 2 14 14 HIS CD2 C 13 116.554 0.3 . 1 . . . . B 14 HIS CD2 . 34456 1 302 . 9 . 2 14 14 HIS N N 15 126.243 0.3 . 1 . . . . B 14 HIS N . 34456 1 303 . 9 . 2 15 15 GLN C C 13 175.614 0.3 . 1 . . . . B 15 GLN C . 34456 1 304 . 9 . 2 15 15 GLN CA C 13 55.415 0.3 . 1 . . . . B 15 GLN CA . 34456 1 305 . 9 . 2 15 15 GLN CB C 13 34.357 0.3 . 1 . . . . B 15 GLN CB . 34456 1 306 . 9 . 2 15 15 GLN CG C 13 35.339 0.3 . 1 . . . . B 15 GLN CG . 34456 1 307 . 9 . 2 15 15 GLN CD C 13 179.181 0.3 . 1 . . . . B 15 GLN CD . 34456 1 308 . 9 . 2 15 15 GLN N N 15 118.093 0.3 . 1 . . . . B 15 GLN N . 34456 1 309 . 9 . 2 16 16 LYS C C 13 172.073 0.3 . 1 . . . . B 16 LYS C . 34456 1 310 . 9 . 2 16 16 LYS CA C 13 53.715 0.3 . 1 . . . . B 16 LYS CA . 34456 1 311 . 9 . 2 16 16 LYS CB C 13 35.137 0.3 . 1 . . . . B 16 LYS CB . 34456 1 312 . 9 . 2 16 16 LYS CG C 13 24.208 0.3 . 1 . . . . B 16 LYS CG . 34456 1 313 . 9 . 2 16 16 LYS CD C 13 28.992 0.3 . 1 . . . . B 16 LYS CD . 34456 1 314 . 9 . 2 16 16 LYS CE C 13 40.355 0.3 . 1 . . . . B 16 LYS CE . 34456 1 315 . 9 . 2 16 16 LYS N N 15 130.276 0.3 . 1 . . . . B 16 LYS N . 34456 1 316 . 9 . 2 17 17 LEU C C 13 173.739 0.3 . 1 . . . . B 17 LEU C . 34456 1 317 . 9 . 2 17 17 LEU CA C 13 53.866 0.3 . 1 . . . . B 17 LEU CA . 34456 1 318 . 9 . 2 17 17 LEU CB C 13 44.795 0.3 . 1 . . . . B 17 LEU CB . 34456 1 319 . 9 . 2 17 17 LEU CG C 13 30.108 0.3 . 1 . . . . B 17 LEU CG . 34456 1 320 . 9 . 2 17 17 LEU CD1 C 13 27.183 0.3 . 1 . . . . B 17 LEU CD1 . 34456 1 321 . 9 . 2 17 17 LEU CD2 C 13 22.335 0.3 . 1 . . . . B 17 LEU CD2 . 34456 1 322 . 9 . 2 17 17 LEU N N 15 128.999 0.3 . 1 . . . . B 17 LEU N . 34456 1 323 . 9 . 2 18 18 VAL C C 13 171.740 0.3 . 1 . . . . B 18 VAL C . 34456 1 324 . 9 . 2 18 18 VAL CA C 13 59.441 0.3 . 1 . . . . B 18 VAL CA . 34456 1 325 . 9 . 2 18 18 VAL CB C 13 34.568 0.3 . 1 . . . . B 18 VAL CB . 34456 1 326 . 9 . 2 18 18 VAL CG1 C 13 21.863 0.3 . 1 . . . . B 18 VAL CG1 . 34456 1 327 . 9 . 2 18 18 VAL CG2 C 13 19.016 0.3 . 1 . . . . B 18 VAL CG2 . 34456 1 328 . 9 . 2 18 18 VAL N N 15 121.523 0.3 . 1 . . . . B 18 VAL N . 34456 1 329 . 9 . 2 19 19 PHE C C 13 173.657 0.3 . 1 . . . . B 19 PHE C . 34456 1 330 . 9 . 2 19 19 PHE CA C 13 51.134 0.3 . 1 . . . . B 19 PHE CA . 34456 1 331 . 9 . 2 19 19 PHE CB C 13 40.092 0.3 . 1 . . . . B 19 PHE CB . 34456 1 332 . 9 . 2 19 19 PHE CG C 13 137.920 0.3 . 1 . . . . B 19 PHE CG . 34456 1 333 . 9 . 2 19 19 PHE CD1 C 13 130.376 0.3 . 1 . . . . B 19 PHE CD1 . 34456 1 334 . 9 . 2 19 19 PHE CE1 C 13 128.361 0.3 . 1 . . . . B 19 PHE CE1 . 34456 1 335 . 9 . 2 19 19 PHE CZ C 13 125.548 0.3 . 1 . . . . B 19 PHE CZ . 34456 1 336 . 9 . 2 19 19 PHE N N 15 129.284 0.3 . 1 . . . . B 19 PHE N . 34456 1 337 . 9 . 2 20 20 PHE C C 13 172.259 0.3 . 1 . . . . B 20 PHE C . 34456 1 338 . 9 . 2 20 20 PHE CA C 13 51.095 0.3 . 1 . . . . B 20 PHE CA . 34456 1 339 . 9 . 2 20 20 PHE CB C 13 39.532 0.3 . 1 . . . . B 20 PHE CB . 34456 1 340 . 9 . 2 20 20 PHE CG C 13 137.701 0.3 . 1 . . . . B 20 PHE CG . 34456 1 341 . 9 . 2 20 20 PHE CD1 C 13 129.647 0.3 . 1 . . . . B 20 PHE CD1 . 34456 1 342 . 9 . 2 20 20 PHE CE1 C 13 128.360 0.3 . 1 . . . . B 20 PHE CE1 . 34456 1 343 . 9 . 2 20 20 PHE CZ C 13 125.561 0.3 . 1 . . . . B 20 PHE CZ . 34456 1 344 . 9 . 2 20 20 PHE N N 15 127.228 0.3 . 1 . . . . B 20 PHE N . 34456 1 345 . 9 . 2 21 21 ALA C C 13 172.583 0.3 . 1 . . . . B 21 ALA C . 34456 1 346 . 9 . 2 21 21 ALA CA C 13 48.733 0.3 . 1 . . . . B 21 ALA CA . 34456 1 347 . 9 . 2 21 21 ALA CB C 13 20.378 0.3 . 1 . . . . B 21 ALA CB . 34456 1 348 . 9 . 2 21 21 ALA N N 15 125.984 0.3 . 1 . . . . B 21 ALA N . 34456 1 349 . 9 . 2 22 22 GLU C C 13 174.354 0.3 . 1 . . . . B 22 GLU C . 34456 1 350 . 9 . 2 22 22 GLU CA C 13 52.495 0.3 . 1 . . . . B 22 GLU CA . 34456 1 351 . 9 . 2 22 22 GLU CB C 13 34.397 0.3 . 1 . . . . B 22 GLU CB . 34456 1 352 . 9 . 2 22 22 GLU CG C 13 35.564 0.3 . 1 . . . . B 22 GLU CG . 34456 1 353 . 9 . 2 22 22 GLU CD C 13 182.579 0.3 . 1 . . . . B 22 GLU CD . 34456 1 354 . 9 . 2 22 22 GLU N N 15 123.795 0.3 . 1 . . . . B 22 GLU N . 34456 1 355 . 9 . 2 23 23 ASP C C 13 173.432 0.3 . 1 . . . . B 23 ASP C . 34456 1 356 . 9 . 2 23 23 ASP CA C 13 53.757 0.3 . 1 . . . . B 23 ASP CA . 34456 1 357 . 9 . 2 23 23 ASP CB C 13 36.174 0.3 . 1 . . . . B 23 ASP CB . 34456 1 358 . 9 . 2 23 23 ASP CG C 13 179.792 0.3 . 1 . . . . B 23 ASP CG . 34456 1 359 . 9 . 2 23 23 ASP N N 15 123.983 0.3 . 1 . . . . B 23 ASP N . 34456 1 360 . 9 . 2 24 24 VAL C C 13 173.837 0.3 . 1 . . . . B 24 VAL C . 34456 1 361 . 9 . 2 24 24 VAL CA C 13 59.481 0.3 . 1 . . . . B 24 VAL CA . 34456 1 362 . 9 . 2 24 24 VAL CB C 13 31.889 0.3 . 1 . . . . B 24 VAL CB . 34456 1 363 . 9 . 2 24 24 VAL CG1 C 13 21.226 0.3 . 1 . . . . B 24 VAL CG1 . 34456 1 364 . 9 . 2 24 24 VAL CG2 C 13 20.032 0.3 . 1 . . . . B 24 VAL CG2 . 34456 1 365 . 9 . 2 24 24 VAL N N 15 123.745 0.3 . 1 . . . . B 24 VAL N . 34456 1 366 . 9 . 2 25 25 GLY C C 13 172.426 0.3 . 1 . . . . B 25 GLY C . 34456 1 367 . 9 . 2 25 25 GLY CA C 13 44.905 0.3 . 1 . . . . B 25 GLY CA . 34456 1 368 . 9 . 2 25 25 GLY N N 15 113.179 0.3 . 1 . . . . B 25 GLY N . 34456 1 369 . 9 . 2 26 26 SER C C 13 172.492 0.3 . 1 . . . . B 26 SER C . 34456 1 370 . 9 . 2 26 26 SER CA C 13 58.520 0.3 . 1 . . . . B 26 SER CA . 34456 1 371 . 9 . 2 26 26 SER CB C 13 59.798 0.3 . 1 . . . . B 26 SER CB . 34456 1 372 . 9 . 2 26 26 SER N N 15 107.839 0.3 . 1 . . . . B 26 SER N . 34456 1 373 . 9 . 2 27 27 ASN C C 13 171.222 0.3 . 1 . . . . B 27 ASN C . 34456 1 374 . 9 . 2 27 27 ASN CA C 13 52.820 0.3 . 1 . . . . B 27 ASN CA . 34456 1 375 . 9 . 2 27 27 ASN CB C 13 39.261 0.3 . 1 . . . . B 27 ASN CB . 34456 1 376 . 9 . 2 27 27 ASN N N 15 117.699 0.3 . 1 . . . . B 27 ASN N . 34456 1 377 . 9 . 2 28 28 LYS C C 13 175.283 0.3 . 1 . . . . B 28 LYS C . 34456 1 378 . 9 . 2 28 28 LYS CA C 13 53.355 0.3 . 1 . . . . B 28 LYS CA . 34456 1 379 . 9 . 2 28 28 LYS CB C 13 34.180 0.3 . 1 . . . . B 28 LYS CB . 34456 1 380 . 9 . 2 28 28 LYS CG C 13 24.508 0.3 . 1 . . . . B 28 LYS CG . 34456 1 381 . 9 . 2 28 28 LYS CD C 13 28.741 0.3 . 1 . . . . B 28 LYS CD . 34456 1 382 . 9 . 2 28 28 LYS CE C 13 40.856 0.3 . 1 . . . . B 28 LYS CE . 34456 1 383 . 9 . 2 28 28 LYS N N 15 123.135 0.3 . 1 . . . . B 28 LYS N . 34456 1 384 . 9 . 2 29 29 GLY C C 13 171.295 0.3 . 1 . . . . B 29 GLY C . 34456 1 385 . 9 . 2 29 29 GLY CA C 13 46.907 0.3 . 1 . . . . B 29 GLY CA . 34456 1 386 . 9 . 2 29 29 GLY N N 15 118.521 0.3 . 1 . . . . B 29 GLY N . 34456 1 387 . 9 . 2 30 30 ALA C C 13 174.065 0.3 . 1 . . . . B 30 ALA C . 34456 1 388 . 9 . 2 30 30 ALA CA C 13 48.916 0.3 . 1 . . . . B 30 ALA CA . 34456 1 389 . 9 . 2 30 30 ALA CB C 13 21.409 0.3 . 1 . . . . B 30 ALA CB . 34456 1 390 . 9 . 2 30 30 ALA N N 15 120.816 0.3 . 1 . . . . B 30 ALA N . 34456 1 391 . 9 . 2 31 31 ILE C C 13 173.153 0.3 . 1 . . . . B 31 ILE C . 34456 1 392 . 9 . 2 31 31 ILE CA C 13 59.110 0.3 . 1 . . . . B 31 ILE CA . 34456 1 393 . 9 . 2 31 31 ILE CB C 13 39.911 0.3 . 1 . . . . B 31 ILE CB . 34456 1 394 . 9 . 2 31 31 ILE CG1 C 13 26.221 0.3 . 1 . . . . B 31 ILE CG1 . 34456 1 395 . 9 . 2 31 31 ILE CG2 C 13 16.040 0.3 . 1 . . . . B 31 ILE CG2 . 34456 1 396 . 9 . 2 31 31 ILE CD1 C 13 12.558 0.3 . 1 . . . . B 31 ILE CD1 . 34456 1 397 . 9 . 2 31 31 ILE N N 15 120.836 0.3 . 1 . . . . B 31 ILE N . 34456 1 398 . 9 . 2 32 32 ILE C C 13 173.892 0.3 . 1 . . . . B 32 ILE C . 34456 1 399 . 9 . 2 32 32 ILE CA C 13 57.686 0.3 . 1 . . . . B 32 ILE CA . 34456 1 400 . 9 . 2 32 32 ILE CB C 13 39.951 0.3 . 1 . . . . B 32 ILE CB . 34456 1 401 . 9 . 2 32 32 ILE CG1 C 13 26.328 0.3 . 1 . . . . B 32 ILE CG1 . 34456 1 402 . 9 . 2 32 32 ILE CG2 C 13 15.128 0.3 . 1 . . . . B 32 ILE CG2 . 34456 1 403 . 9 . 2 32 32 ILE CD1 C 13 13.216 0.3 . 1 . . . . B 32 ILE CD1 . 34456 1 404 . 9 . 2 32 32 ILE N N 15 128.018 0.3 . 1 . . . . B 32 ILE N . 34456 1 405 . 9 . 2 33 33 GLY C C 13 174.023 0.3 . 1 . . . . B 33 GLY C . 34456 1 406 . 9 . 2 33 33 GLY CA C 13 47.092 0.3 . 1 . . . . B 33 GLY CA . 34456 1 407 . 9 . 2 33 33 GLY N N 15 116.259 0.3 . 1 . . . . B 33 GLY N . 34456 1 408 . 9 . 2 34 34 LEU C C 13 173.645 0.3 . 1 . . . . B 34 LEU C . 34456 1 409 . 9 . 2 34 34 LEU CA C 13 53.305 0.3 . 1 . . . . B 34 LEU CA . 34456 1 410 . 9 . 2 34 34 LEU CB C 13 41.404 0.3 . 1 . . . . B 34 LEU CB . 34456 1 411 . 9 . 2 34 34 LEU CG C 13 28.188 0.3 . 1 . . . . B 34 LEU CG . 34456 1 412 . 9 . 2 34 34 LEU CD1 C 13 26.560 0.3 . 1 . . . . B 34 LEU CD1 . 34456 1 413 . 9 . 2 34 34 LEU CD2 C 13 21.631 0.3 . 1 . . . . B 34 LEU CD2 . 34456 1 414 . 9 . 2 34 34 LEU N N 15 126.664 0.3 . 1 . . . . B 34 LEU N . 34456 1 415 . 9 . 2 35 35 MET C C 13 172.317 0.3 . 1 . . . . B 35 MET C . 34456 1 416 . 9 . 2 35 35 MET CA C 13 52.257 0.3 . 1 . . . . B 35 MET CA . 34456 1 417 . 9 . 2 35 35 MET CB C 13 38.458 0.3 . 1 . . . . B 35 MET CB . 34456 1 418 . 9 . 2 35 35 MET CG C 13 29.772 0.3 . 1 . . . . B 35 MET CG . 34456 1 419 . 9 . 2 35 35 MET CE C 13 15.336 0.3 . 1 . . . . B 35 MET CE . 34456 1 420 . 9 . 2 35 35 MET N N 15 123.314 0.3 . 1 . . . . B 35 MET N . 34456 1 421 . 9 . 2 36 36 VAL C C 13 174.563 0.3 . 1 . . . . B 36 VAL C . 34456 1 422 . 9 . 2 36 36 VAL CA C 13 57.899 0.3 . 1 . . . . B 36 VAL CA . 34456 1 423 . 9 . 2 36 36 VAL CB C 13 34.644 0.3 . 1 . . . . B 36 VAL CB . 34456 1 424 . 9 . 2 36 36 VAL CG1 C 13 18.442 0.3 . 1 . . . . B 36 VAL CG1 . 34456 1 425 . 9 . 2 36 36 VAL CG2 C 13 18.406 0.3 . 1 . . . . B 36 VAL CG2 . 34456 1 426 . 9 . 2 36 36 VAL N N 15 122.179 0.3 . 1 . . . . B 36 VAL N . 34456 1 427 . 9 . 2 37 37 GLY C C 13 169.827 0.3 . 1 . . . . B 37 GLY C . 34456 1 428 . 9 . 2 37 37 GLY CA C 13 47.496 0.3 . 1 . . . . B 37 GLY CA . 34456 1 429 . 9 . 2 37 37 GLY N N 15 116.015 0.3 . 1 . . . . B 37 GLY N . 34456 1 430 . 9 . 2 38 38 GLY C C 13 170.984 0.3 . 1 . . . . B 38 GLY C . 34456 1 431 . 9 . 2 38 38 GLY CA C 13 42.758 0.3 . 1 . . . . B 38 GLY CA . 34456 1 432 . 9 . 2 38 38 GLY N N 15 104.439 0.3 . 1 . . . . B 38 GLY N . 34456 1 433 . 9 . 2 39 39 VAL C C 13 169.678 0.3 . 1 . . . . B 39 VAL C . 34456 1 434 . 9 . 2 39 39 VAL CA C 13 59.191 0.3 . 1 . . . . B 39 VAL CA . 34456 1 435 . 9 . 2 39 39 VAL CB C 13 34.671 0.3 . 1 . . . . B 39 VAL CB . 34456 1 436 . 9 . 2 39 39 VAL CG1 C 13 19.510 0.3 . 1 . . . . B 39 VAL CG1 . 34456 1 437 . 9 . 2 39 39 VAL CG2 C 13 18.567 0.3 . 1 . . . . B 39 VAL CG2 . 34456 1 438 . 9 . 2 39 39 VAL N N 15 125.820 0.3 . 1 . . . . B 39 VAL N . 34456 1 439 . 9 . 2 40 40 VAL C C 13 169.303 0.3 . 1 . . . . B 40 VAL C . 34456 1 440 . 9 . 2 40 40 VAL CA C 13 59.106 0.3 . 1 . . . . B 40 VAL CA . 34456 1 441 . 9 . 2 40 40 VAL CB C 13 32.860 0.3 . 1 . . . . B 40 VAL CB . 34456 1 442 . 9 . 2 40 40 VAL CG1 C 13 21.060 0.3 . 1 . . . . B 40 VAL CG1 . 34456 1 443 . 9 . 2 40 40 VAL CG2 C 13 20.231 0.3 . 1 . . . . B 40 VAL CG2 . 34456 1 444 . 9 . 2 40 40 VAL N N 15 127.431 0.3 . 1 . . . . B 40 VAL N . 34456 1 445 . 9 . 2 41 41 ILE C C 13 174.976 0.3 . 1 . . . . B 41 ILE C . 34456 1 446 . 9 . 2 41 41 ILE CA C 13 56.448 0.3 . 1 . . . . B 41 ILE CA . 34456 1 447 . 9 . 2 41 41 ILE CB C 13 39.396 0.3 . 1 . . . . B 41 ILE CB . 34456 1 448 . 9 . 2 41 41 ILE CG1 C 13 25.583 0.3 . 1 . . . . B 41 ILE CG1 . 34456 1 449 . 9 . 2 41 41 ILE CG2 C 13 17.565 0.3 . 1 . . . . B 41 ILE CG2 . 34456 1 450 . 9 . 2 41 41 ILE CD1 C 13 13.642 0.3 . 1 . . . . B 41 ILE CD1 . 34456 1 451 . 9 . 2 41 41 ILE N N 15 124.033 0.3 . 1 . . . . B 41 ILE N . 34456 1 452 . 9 . 2 42 42 ALA C C 13 180.576 0.3 . 1 . . . . B 42 ALA C . 34456 1 453 . 9 . 2 42 42 ALA CA C 13 51.551 0.3 . 1 . . . . B 42 ALA CA . 34456 1 454 . 9 . 2 42 42 ALA CB C 13 19.201 0.3 . 1 . . . . B 42 ALA CB . 34456 1 455 . 9 . 2 42 42 ALA N N 15 134.400 0.3 . 1 . . . . B 42 ALA N . 34456 1 stop_ save_