data_34454 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34454 _Entry.Title ; A New Structural Model of Abeta(1-40) 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 I. Bertini I. . . . 34454 2 L. Gonnelli L. . . . 34454 3 C. Luchinat C. . . . 34454 4 J. Mao J. . . . 34454 5 A. Nesi A. . . . 34454 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID "Alzheimer's disease" . 34454 'amyloid beta peptides' . 34454 'protein fibril' . 34454 'supramolecular assembly' . 34454 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34454 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 159 34454 '15N chemical shifts' 38 34454 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 . . 2020-08-16 2019-11-21 update BMRB 'update entry citation' 34454 1 . . 2020-07-18 2019-11-21 original author 'original release' 34454 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6TI5 'BMRB Entry Tracking System' 34454 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34454 _Citation.ID 1 _Citation.Name . _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 21882806 _Citation.DOI 10.1021/ja2035859 _Citation.Full_citation . _Citation.Title ; A new structural model of Abeta40 fibrils. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Am. Chem. Soc.' _Citation.Journal_name_full . _Citation.Journal_volume 133 _Citation.Journal_issue 40 _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 16013 _Citation.Page_last 16022 _Citation.Year 2011 _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 I. Bertini I. . . . 34454 1 2 L. Gonnelli L. . . . 34454 1 3 C. Luchinat C. . . . 34454 1 4 J. Mao J. . . . 34454 1 5 A. Nesi A. . . . 34454 1 stop_ save_ save_citation_2 _Citation.Sf_category citations _Citation.Sf_framecode citation_2 _Citation.Entry_ID 34454 _Citation.ID 2 _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. . . . 34454 2 2 E. Ravera E. . . . 34454 2 3 S. Bologna S. . . . 34454 2 4 T. Wiglenda T. . . . 34454 2 5 A. Boddrich A. . . . 34454 2 6 P. Bettina P. . . . 34454 2 7 I. Benilova I. . . . 34454 2 8 M. Korsak M. . . . 34454 2 9 G. Gallo G. . . . 34454 2 10 D. Rizzo D. . . . 34454 2 11 L. Gonnelli L. . . . 34454 2 12 M. Fragai M. . . . 34454 2 13 B. 'De Strooper' B. . . . 34454 2 14 E. Wanker E. E. . . 34454 2 15 C. Luchinat C. . . . 34454 2 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34454 _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 . . . . . . 34454 1 2 unit_2 1 $entity_1 B B yes . . . . . . 34454 1 3 unit_3 1 $entity_1 C C yes . . . . . . 34454 1 4 unit_4 1 $entity_1 D D yes . . . . . . 34454 1 5 unit_5 1 $entity_1 E E yes . . . . . . 34454 1 6 unit_6 1 $entity_1 F F yes . . . . . . 34454 1 7 unit_7 1 $entity_1 G G yes . . . . . . 34454 1 8 unit_8 1 $entity_1 H H yes . . . . . . 34454 1 9 unit_9 1 $entity_1 I I yes . . . . . . 34454 1 10 unit_10 1 $entity_1 J J yes . . . . . . 34454 1 11 unit_11 1 $entity_1 K K yes . . . . . . 34454 1 12 unit_12 1 $entity_1 L L yes . . . . . . 34454 1 13 unit_13 1 $entity_1 M M yes . . . . . . 34454 1 14 unit_14 1 $entity_1 N N yes . . . . . . 34454 1 15 unit_15 1 $entity_1 O O yes . . . . . . 34454 1 16 unit_16 1 $entity_1 P P yes . . . . . . 34454 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34454 _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,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 34454 1 APP common 34454 1 APPI common 34454 1 'Alzheimer disease amyloid protein' common 34454 1 'Amyloid precursor protein' common 34454 1 'Amyloid-beta A4 protein' common 34454 1 CVAP common 34454 1 'Cerebral vascular amyloid peptide' common 34454 1 PN-II common 34454 1 PreA4 common 34454 1 'Protease nexin-II' common 34454 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 . 34454 1 2 . ALA . 34454 1 3 . GLU . 34454 1 4 . PHE . 34454 1 5 . ARG . 34454 1 6 . HIS . 34454 1 7 . ASP . 34454 1 8 . SER . 34454 1 9 . GLY . 34454 1 10 . TYR . 34454 1 11 . GLU . 34454 1 12 . VAL . 34454 1 13 . HIS . 34454 1 14 . HIS . 34454 1 15 . GLN . 34454 1 16 . LYS . 34454 1 17 . LEU . 34454 1 18 . VAL . 34454 1 19 . PHE . 34454 1 20 . PHE . 34454 1 21 . ALA . 34454 1 22 . GLU . 34454 1 23 . ASP . 34454 1 24 . VAL . 34454 1 25 . GLY . 34454 1 26 . SER . 34454 1 27 . ASN . 34454 1 28 . LYS . 34454 1 29 . GLY . 34454 1 30 . ALA . 34454 1 31 . ILE . 34454 1 32 . ILE . 34454 1 33 . GLY . 34454 1 34 . LEU . 34454 1 35 . MET . 34454 1 36 . VAL . 34454 1 37 . GLY . 34454 1 38 . GLY . 34454 1 39 . VAL . 34454 1 40 . VAL . 34454 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 34454 1 . ALA 2 2 34454 1 . GLU 3 3 34454 1 . PHE 4 4 34454 1 . ARG 5 5 34454 1 . HIS 6 6 34454 1 . ASP 7 7 34454 1 . SER 8 8 34454 1 . GLY 9 9 34454 1 . TYR 10 10 34454 1 . GLU 11 11 34454 1 . VAL 12 12 34454 1 . HIS 13 13 34454 1 . HIS 14 14 34454 1 . GLN 15 15 34454 1 . LYS 16 16 34454 1 . LEU 17 17 34454 1 . VAL 18 18 34454 1 . PHE 19 19 34454 1 . PHE 20 20 34454 1 . ALA 21 21 34454 1 . GLU 22 22 34454 1 . ASP 23 23 34454 1 . VAL 24 24 34454 1 . GLY 25 25 34454 1 . SER 26 26 34454 1 . ASN 27 27 34454 1 . LYS 28 28 34454 1 . GLY 29 29 34454 1 . ALA 30 30 34454 1 . ILE 31 31 34454 1 . ILE 32 32 34454 1 . GLY 33 33 34454 1 . LEU 34 34 34454 1 . MET 35 35 34454 1 . VAL 36 36 34454 1 . GLY 37 37 34454 1 . GLY 38 38 34454 1 . VAL 39 39 34454 1 . VAL 40 40 34454 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 34454 _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' . 34454 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 34454 _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 . . . . . . . . . . 34454 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34454 _Sample.ID 1 _Sample.Name . _Sample.Type fiber _Sample.Sub_type . _Sample.Details '100 uM [U-100% 13C; U-100% 15N] Amyloid beta peptide 1-40, 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 . . 100 . . uM . . . . 34454 1 2 'ammonium acetate' 'natural abundance' . . . . . . 50 . . mM . . . . 34454 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 34454 _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 34454 1 pressure 1 . atm 34454 1 temperature 283 . K 34454 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34454 _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' . . 34454 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . processing 34454 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34454 _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' . . 34454 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 34454 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34454 _Software.ID 3 _Software.Type . _Software.Name Sparky _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 34454 3 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 34454 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 34454 _Software.ID 4 _Software.Type . _Software.Name HADDOCK _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Bonvin . . 34454 4 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'structure calculation' 34454 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 34454 _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 34454 _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_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 34454 _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 . . . 34454 1 2 NMR_spectrometer_2 Bruker 'AVANCE III' . 850 . . . 34454 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 34454 _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 . . . . . . . . . . . . . . . . 34454 1 2 '2D 15N-13C NCO' no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 34454 1 3 '3D NCACX' no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 34454 1 4 '3D NCOCX' no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 34454 1 5 '3D CANCO' no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 34454 1 6 '2D 13C-13C DARR (<100 ms)' no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 34454 1 7 '2D 15N-13C PAIN' no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 34454 1 8 '2D 13C-13C DARR/PDSD (>100 ms)' no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34454 1 9 '2D 13C-13C PAR (10-15 ms)' no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 34454 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 34454 _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 TSP 'methyl carbons' . . . . ppm 0.000 external direct 1 . . . . . 34454 1 N 15 'liquid anhydrous ammonia' nitrogen . . . . ppm 0.000 external direct 1 . . . . . 34454 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 34454 _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' . . . 34454 1 2 '2D 15N-13C NCO' . . . 34454 1 3 '3D NCACX' . . . 34454 1 4 '3D NCOCX' . . . 34454 1 5 '3D CANCO' . . . 34454 1 6 '2D 13C-13C DARR (<100 ms)' . . . 34454 1 7 '2D 15N-13C PAIN' . . . 34454 1 8 '2D 13C-13C DARR/PDSD (>100 ms)' . . . 34454 1 9 '2D 13C-13C PAR (10-15 ms)' . . . 34454 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 2 2 ALA C C 13 173.900 0.3 . 1 . . . . A 2 ALA C . 34454 1 2 . 1 . 1 2 2 ALA CA C 13 50.000 0.3 . 1 . . . . A 2 ALA CA . 34454 1 3 . 1 . 1 2 2 ALA CB C 13 22.100 0.3 . 1 . . . . A 2 ALA CB . 34454 1 4 . 1 . 1 3 3 GLU C C 13 172.600 0.3 . 1 . . . . A 3 GLU C . 34454 1 5 . 1 . 1 3 3 GLU CA C 13 53.400 0.3 . 1 . . . . A 3 GLU CA . 34454 1 6 . 1 . 1 3 3 GLU CB C 13 32.400 0.3 . 1 . . . . A 3 GLU CB . 34454 1 7 . 1 . 1 3 3 GLU N N 15 118.100 0.3 . 1 . . . . A 3 GLU N . 34454 1 8 . 1 . 1 4 4 PHE C C 13 173.300 0.3 . 1 . . . . A 4 PHE C . 34454 1 9 . 1 . 1 4 4 PHE CA C 13 55.400 0.3 . 1 . . . . A 4 PHE CA . 34454 1 10 . 1 . 1 4 4 PHE CB C 13 40.200 0.3 . 1 . . . . A 4 PHE CB . 34454 1 11 . 1 . 1 4 4 PHE CG C 13 136.700 0.3 . 1 . . . . A 4 PHE CG . 34454 1 12 . 1 . 1 4 4 PHE N N 15 122.700 0.3 . 1 . . . . A 4 PHE N . 34454 1 13 . 1 . 1 5 5 ARG C C 13 172.400 0.3 . 1 . . . . A 5 ARG C . 34454 1 14 . 1 . 1 5 5 ARG CA C 13 53.700 0.3 . 1 . . . . A 5 ARG CA . 34454 1 15 . 1 . 1 5 5 ARG CB C 13 32.400 0.3 . 1 . . . . A 5 ARG CB . 34454 1 16 . 1 . 1 5 5 ARG CG C 13 26.300 0.3 . 1 . . . . A 5 ARG CG . 34454 1 17 . 1 . 1 5 5 ARG CD C 13 42.700 0.3 . 1 . . . . A 5 ARG CD . 34454 1 18 . 1 . 1 5 5 ARG N N 15 124.400 0.3 . 1 . . . . A 5 ARG N . 34454 1 19 . 1 . 1 6 6 HIS C C 13 173.600 0.3 . 1 . . . . A 6 HIS C . 34454 1 20 . 1 . 1 6 6 HIS CA C 13 53.800 0.3 . 1 . . . . A 6 HIS CA . 34454 1 21 . 1 . 1 6 6 HIS CB C 13 34.000 0.3 . 1 . . . . A 6 HIS CB . 34454 1 22 . 1 . 1 6 6 HIS N N 15 125.000 0.3 . 1 . . . . A 6 HIS N . 34454 1 23 . 1 . 1 7 7 ASP C C 13 174.998 0.3 . 1 . . . . A 7 ASP C . 34454 1 24 . 1 . 1 7 7 ASP CA C 13 52.400 0.3 . 1 . . . . A 7 ASP CA . 34454 1 25 . 1 . 1 7 7 ASP CB C 13 42.700 0.3 . 1 . . . . A 7 ASP CB . 34454 1 26 . 1 . 1 7 7 ASP CG C 13 179.700 0.3 . 1 . . . . A 7 ASP CG . 34454 1 27 . 1 . 1 7 7 ASP N N 15 125.700 0.3 . 1 . . . . A 7 ASP N . 34454 1 28 . 1 . 1 8 8 SER C C 13 172.493 0.3 . 1 . . . . A 8 SER C . 34454 1 29 . 1 . 1 8 8 SER CA C 13 55.997 0.3 . 1 . . . . A 8 SER CA . 34454 1 30 . 1 . 1 8 8 SER CB C 13 65.696 0.3 . 1 . . . . A 8 SER CB . 34454 1 31 . 1 . 1 8 8 SER N N 15 118.007 0.3 . 1 . . . . A 8 SER N . 34454 1 32 . 1 . 1 9 9 GLY C C 13 170.500 0.3 . 1 . . . . A 9 GLY C . 34454 1 33 . 1 . 1 9 9 GLY CA C 13 43.688 0.3 . 1 . . . . A 9 GLY CA . 34454 1 34 . 1 . 1 9 9 GLY N N 15 111.798 0.3 . 1 . . . . A 9 GLY N . 34454 1 35 . 1 . 1 10 10 TYR C C 13 174.188 0.3 . 1 . . . . A 10 TYR C . 34454 1 36 . 1 . 1 10 10 TYR CA C 13 56.541 0.3 . 1 . . . . A 10 TYR CA . 34454 1 37 . 1 . 1 10 10 TYR CB C 13 41.300 0.3 . 1 . . . . A 10 TYR CB . 34454 1 38 . 1 . 1 10 10 TYR CG C 13 127.000 0.3 . 1 . . . . A 10 TYR CG . 34454 1 39 . 1 . 1 10 10 TYR N N 15 120.082 0.3 . 1 . . . . A 10 TYR N . 34454 1 40 . 1 . 1 11 11 GLU C C 13 173.000 0.3 . 1 . . . . A 11 GLU C . 34454 1 41 . 1 . 1 11 11 GLU CA C 13 54.200 0.3 . 1 . . . . A 11 GLU CA . 34454 1 42 . 1 . 1 11 11 GLU CB C 13 31.300 0.3 . 1 . . . . A 11 GLU CB . 34454 1 43 . 1 . 1 11 11 GLU CG C 13 37.400 0.3 . 1 . . . . A 11 GLU CG . 34454 1 44 . 1 . 1 11 11 GLU CD C 13 181.500 0.3 . 1 . . . . A 11 GLU CD . 34454 1 45 . 1 . 1 11 11 GLU N N 15 127.816 0.3 . 1 . . . . A 11 GLU N . 34454 1 46 . 1 . 1 12 12 VAL C C 13 173.500 0.3 . 1 . . . . A 12 VAL C . 34454 1 47 . 1 . 1 12 12 VAL CA C 13 59.500 0.3 . 1 . . . . A 12 VAL CA . 34454 1 48 . 1 . 1 12 12 VAL CB C 13 33.600 0.3 . 1 . . . . A 12 VAL CB . 34454 1 49 . 1 . 1 12 12 VAL CG1 C 13 19.600 0.3 . 1 . . . . A 12 VAL CG1 . 34454 1 50 . 1 . 1 12 12 VAL CG2 C 13 19.400 0.3 . 1 . . . . A 12 VAL CG2 . 34454 1 51 . 1 . 1 12 12 VAL N N 15 126.300 0.3 . 1 . . . . A 12 VAL N . 34454 1 52 . 1 . 1 13 13 HIS C C 13 173.300 0.3 . 1 . . . . A 13 HIS C . 34454 1 53 . 1 . 1 13 13 HIS CA C 13 53.500 0.3 . 1 . . . . A 13 HIS CA . 34454 1 54 . 1 . 1 13 13 HIS CB C 13 33.800 0.3 . 1 . . . . A 13 HIS CB . 34454 1 55 . 1 . 1 13 13 HIS CD2 C 13 115.200 0.3 . 1 . . . . A 13 HIS CD2 . 34454 1 56 . 1 . 1 13 13 HIS N N 15 124.400 0.3 . 1 . . . . A 13 HIS N . 34454 1 57 . 1 . 1 14 14 HIS C C 13 173.200 0.3 . 1 . . . . A 14 HIS C . 34454 1 58 . 1 . 1 14 14 HIS CA C 13 53.500 0.3 . 1 . . . . A 14 HIS CA . 34454 1 59 . 1 . 1 14 14 HIS CB C 13 36.000 0.3 . 1 . . . . A 14 HIS CB . 34454 1 60 . 1 . 1 14 14 HIS N N 15 125.100 0.3 . 1 . . . . A 14 HIS N . 34454 1 61 . 1 . 1 15 15 GLN C C 13 172.700 0.3 . 1 . . . . A 15 GLN C . 34454 1 62 . 1 . 1 15 15 GLN CA C 13 53.900 0.3 . 1 . . . . A 15 GLN CA . 34454 1 63 . 1 . 1 15 15 GLN CB C 13 31.300 0.3 . 1 . . . . A 15 GLN CB . 34454 1 64 . 1 . 1 15 15 GLN CG C 13 33.200 0.3 . 1 . . . . A 15 GLN CG . 34454 1 65 . 1 . 1 15 15 GLN CD C 13 176.500 0.3 . 1 . . . . A 15 GLN CD . 34454 1 66 . 1 . 1 15 15 GLN N N 15 126.300 0.3 . 1 . . . . A 15 GLN N . 34454 1 67 . 1 . 1 16 16 LYS C C 13 172.700 0.3 . 1 . . . . A 16 LYS C . 34454 1 68 . 1 . 1 16 16 LYS CA C 13 53.900 0.3 . 1 . . . . A 16 LYS CA . 34454 1 69 . 1 . 1 16 16 LYS CB C 13 33.800 0.3 . 1 . . . . A 16 LYS CB . 34454 1 70 . 1 . 1 16 16 LYS CG C 13 26.500 0.3 . 1 . . . . A 16 LYS CG . 34454 1 71 . 1 . 1 16 16 LYS CD C 13 28.600 0.3 . 1 . . . . A 16 LYS CD . 34454 1 72 . 1 . 1 16 16 LYS CE C 13 41.200 0.3 . 1 . . . . A 16 LYS CE . 34454 1 73 . 1 . 1 16 16 LYS N N 15 128.900 0.3 . 1 . . . . A 16 LYS N . 34454 1 74 . 1 . 1 17 17 LEU C C 13 173.900 0.3 . 1 . . . . A 17 LEU C . 34454 1 75 . 1 . 1 17 17 LEU CA C 13 52.100 0.3 . 1 . . . . A 17 LEU CA . 34454 1 76 . 1 . 1 17 17 LEU CB C 13 43.300 0.3 . 1 . . . . A 17 LEU CB . 34454 1 77 . 1 . 1 17 17 LEU CG C 13 26.700 0.3 . 1 . . . . A 17 LEU CG . 34454 1 78 . 1 . 1 17 17 LEU CD1 C 13 24.700 0.3 . 1 . . . . A 17 LEU CD1 . 34454 1 79 . 1 . 1 17 17 LEU CD2 C 13 19.000 0.3 . 1 . . . . A 17 LEU CD2 . 34454 1 80 . 1 . 1 17 17 LEU N N 15 124.900 0.3 . 1 . . . . A 17 LEU N . 34454 1 81 . 1 . 1 18 18 VAL C C 13 171.800 0.3 . 1 . . . . A 18 VAL C . 34454 1 82 . 1 . 1 18 18 VAL CA C 13 60.198 0.3 . 1 . . . . A 18 VAL CA . 34454 1 83 . 1 . 1 18 18 VAL CB C 13 33.700 0.3 . 1 . . . . A 18 VAL CB . 34454 1 84 . 1 . 1 18 18 VAL CG1 C 13 21.100 0.3 . 1 . . . . A 18 VAL CG1 . 34454 1 85 . 1 . 1 18 18 VAL CG2 C 13 20.500 0.3 . 1 . . . . A 18 VAL CG2 . 34454 1 86 . 1 . 1 18 18 VAL N N 15 124.353 0.3 . 1 . . . . A 18 VAL N . 34454 1 87 . 1 . 1 19 19 PHE C C 13 171.900 0.3 . 1 . . . . A 19 PHE C . 34454 1 88 . 1 . 1 19 19 PHE CA C 13 50.596 0.3 . 1 . . . . A 19 PHE CA . 34454 1 89 . 1 . 1 19 19 PHE CB C 13 39.400 0.3 . 1 . . . . A 19 PHE CB . 34454 1 90 . 1 . 1 19 19 PHE CG C 13 137.000 0.3 . 1 . . . . A 19 PHE CG . 34454 1 91 . 1 . 1 19 19 PHE CD1 C 13 129.100 0.3 . 1 . . . . A 19 PHE CD1 . 34454 1 92 . 1 . 1 19 19 PHE N N 15 128.680 0.3 . 1 . . . . A 19 PHE N . 34454 1 93 . 1 . 1 20 20 PHE C C 13 172.700 0.3 . 1 . . . . A 20 PHE C . 34454 1 94 . 1 . 1 20 20 PHE CA C 13 52.500 0.3 . 1 . . . . A 20 PHE CA . 34454 1 95 . 1 . 1 20 20 PHE CB C 13 41.600 0.3 . 1 . . . . A 20 PHE CB . 34454 1 96 . 1 . 1 20 20 PHE N N 15 129.000 0.3 . 1 . . . . A 20 PHE N . 34454 1 97 . 1 . 1 21 21 ALA C C 13 172.690 0.3 . 1 . . . . A 21 ALA C . 34454 1 98 . 1 . 1 21 21 ALA CA C 13 49.200 0.3 . 1 . . . . A 21 ALA CA . 34454 1 99 . 1 . 1 21 21 ALA CB C 13 19.900 0.3 . 1 . . . . A 21 ALA CB . 34454 1 100 . 1 . 1 21 21 ALA N N 15 125.600 0.3 . 1 . . . . A 21 ALA N . 34454 1 101 . 1 . 1 22 22 GLU C C 13 172.500 0.3 . 1 . . . . A 22 GLU C . 34454 1 102 . 1 . 1 22 22 GLU CA C 13 52.500 0.3 . 1 . . . . A 22 GLU CA . 34454 1 103 . 1 . 1 22 22 GLU CB C 13 32.400 0.3 . 1 . . . . A 22 GLU CB . 34454 1 104 . 1 . 1 22 22 GLU CG C 13 35.100 0.3 . 1 . . . . A 22 GLU CG . 34454 1 105 . 1 . 1 22 22 GLU CD C 13 181.600 0.3 . 1 . . . . A 22 GLU CD . 34454 1 106 . 1 . 1 22 22 GLU N N 15 117.793 0.3 . 1 . . . . A 22 GLU N . 34454 1 107 . 1 . 1 23 23 ASP C C 13 173.000 0.3 . 1 . . . . A 23 ASP C . 34454 1 108 . 1 . 1 23 23 ASP CA C 13 53.600 0.3 . 1 . . . . A 23 ASP CA . 34454 1 109 . 1 . 1 23 23 ASP CB C 13 35.190 0.3 . 1 . . . . A 23 ASP CB . 34454 1 110 . 1 . 1 23 23 ASP CG C 13 181.000 0.3 . 1 . . . . A 23 ASP CG . 34454 1 111 . 1 . 1 23 23 ASP N N 15 124.400 0.3 . 1 . . . . A 23 ASP N . 34454 1 112 . 1 . 1 24 24 VAL C C 13 173.000 0.3 . 1 . . . . A 24 VAL C . 34454 1 113 . 1 . 1 24 24 VAL CA C 13 59.094 0.3 . 1 . . . . A 24 VAL CA . 34454 1 114 . 1 . 1 24 24 VAL CB C 13 33.540 0.3 . 1 . . . . A 24 VAL CB . 34454 1 115 . 1 . 1 24 24 VAL CG1 C 13 19.900 0.3 . 1 . . . . A 24 VAL CG1 . 34454 1 116 . 1 . 1 24 24 VAL CG2 C 13 19.900 0.3 . 1 . . . . A 24 VAL CG2 . 34454 1 117 . 1 . 1 24 24 VAL N N 15 123.100 0.3 . 1 . . . . A 24 VAL N . 34454 1 118 . 1 . 1 25 25 GLY C C 13 171.300 0.3 . 1 . . . . A 25 GLY C . 34454 1 119 . 1 . 1 25 25 GLY CA C 13 45.630 0.3 . 1 . . . . A 25 GLY CA . 34454 1 120 . 1 . 1 25 25 GLY N N 15 110.400 0.3 . 1 . . . . A 25 GLY N . 34454 1 121 . 1 . 1 26 26 SER C C 13 172.900 0.3 . 1 . . . . A 26 SER C . 34454 1 122 . 1 . 1 26 26 SER CA C 13 55.210 0.3 . 1 . . . . A 26 SER CA . 34454 1 123 . 1 . 1 26 26 SER CB C 13 66.370 0.3 . 1 . . . . A 26 SER CB . 34454 1 124 . 1 . 1 26 26 SER N N 15 110.500 0.3 . 1 . . . . A 26 SER N . 34454 1 125 . 1 . 1 27 27 ASN C C 13 172.800 0.3 . 1 . . . . A 27 ASN C . 34454 1 126 . 1 . 1 27 27 ASN CA C 13 52.275 0.3 . 1 . . . . A 27 ASN CA . 34454 1 127 . 1 . 1 27 27 ASN CB C 13 34.410 0.3 . 1 . . . . A 27 ASN CB . 34454 1 128 . 1 . 1 27 27 ASN CG C 13 175.300 0.3 . 1 . . . . A 27 ASN CG . 34454 1 129 . 1 . 1 27 27 ASN N N 15 116.399 0.3 . 1 . . . . A 27 ASN N . 34454 1 130 . 1 . 1 28 28 LYS C C 13 173.137 0.3 . 1 . . . . A 28 LYS C . 34454 1 131 . 1 . 1 28 28 LYS CA C 13 53.400 0.3 . 1 . . . . A 28 LYS CA . 34454 1 132 . 1 . 1 28 28 LYS CB C 13 33.660 0.3 . 1 . . . . A 28 LYS CB . 34454 1 133 . 1 . 1 28 28 LYS CG C 13 26.100 0.3 . 1 . . . . A 28 LYS CG . 34454 1 134 . 1 . 1 28 28 LYS CD C 13 29.000 0.3 . 1 . . . . A 28 LYS CD . 34454 1 135 . 1 . 1 28 28 LYS CE C 13 41.200 0.3 . 1 . . . . A 28 LYS CE . 34454 1 136 . 1 . 1 28 28 LYS N N 15 128.200 0.3 . 1 . . . . A 28 LYS N . 34454 1 137 . 1 . 1 29 29 GLY C C 13 169.900 0.3 . 1 . . . . A 29 GLY C . 34454 1 138 . 1 . 1 29 29 GLY CA C 13 39.684 0.3 . 1 . . . . A 29 GLY CA . 34454 1 139 . 1 . 1 29 29 GLY N N 15 105.953 0.3 . 1 . . . . A 29 GLY N . 34454 1 140 . 1 . 1 30 30 ALA C C 13 173.900 0.3 . 1 . . . . A 30 ALA C . 34454 1 141 . 1 . 1 30 30 ALA CA C 13 51.331 0.3 . 1 . . . . A 30 ALA CA . 34454 1 142 . 1 . 1 30 30 ALA CB C 13 16.480 0.3 . 1 . . . . A 30 ALA CB . 34454 1 143 . 1 . 1 30 30 ALA N N 15 122.477 0.3 . 1 . . . . A 30 ALA N . 34454 1 144 . 1 . 1 31 31 ILE C C 13 172.767 0.3 . 1 . . . . A 31 ILE C . 34454 1 145 . 1 . 1 31 31 ILE CA C 13 59.760 0.3 . 1 . . . . A 31 ILE CA . 34454 1 146 . 1 . 1 31 31 ILE CB C 13 38.762 0.3 . 1 . . . . A 31 ILE CB . 34454 1 147 . 1 . 1 31 31 ILE CG1 C 13 27.184 0.3 . 1 . . . . A 31 ILE CG1 . 34454 1 148 . 1 . 1 31 31 ILE CG2 C 13 16.356 0.3 . 1 . . . . A 31 ILE CG2 . 34454 1 149 . 1 . 1 31 31 ILE CD1 C 13 13.019 0.3 . 1 . . . . A 31 ILE CD1 . 34454 1 150 . 1 . 1 31 31 ILE N N 15 120.739 0.3 . 1 . . . . A 31 ILE N . 34454 1 151 . 1 . 1 32 32 ILE C C 13 174.264 0.3 . 1 . . . . A 32 ILE C . 34454 1 152 . 1 . 1 32 32 ILE CA C 13 58.131 0.3 . 1 . . . . A 32 ILE CA . 34454 1 153 . 1 . 1 32 32 ILE CB C 13 38.694 0.3 . 1 . . . . A 32 ILE CB . 34454 1 154 . 1 . 1 32 32 ILE CG1 C 13 25.550 0.3 . 1 . . . . A 32 ILE CG1 . 34454 1 155 . 1 . 1 32 32 ILE CG2 C 13 16.220 0.3 . 1 . . . . A 32 ILE CG2 . 34454 1 156 . 1 . 1 32 32 ILE CD1 C 13 13.263 0.3 . 1 . . . . A 32 ILE CD1 . 34454 1 157 . 1 . 1 32 32 ILE N N 15 124.938 0.3 . 1 . . . . A 32 ILE N . 34454 1 158 . 1 . 1 33 33 GLY C C 13 168.462 0.3 . 1 . . . . A 33 GLY C . 34454 1 159 . 1 . 1 33 33 GLY CA C 13 44.196 0.3 . 1 . . . . A 33 GLY CA . 34454 1 160 . 1 . 1 33 33 GLY N N 15 115.699 0.3 . 1 . . . . A 33 GLY N . 34454 1 161 . 1 . 1 34 34 LEU C C 13 172.810 0.3 . 1 . . . . A 34 LEU C . 34454 1 162 . 1 . 1 34 34 LEU CA C 13 52.505 0.3 . 1 . . . . A 34 LEU CA . 34454 1 163 . 1 . 1 34 34 LEU CB C 13 43.400 0.3 . 1 . . . . A 34 LEU CB . 34454 1 164 . 1 . 1 34 34 LEU CG C 13 27.700 0.3 . 1 . . . . A 34 LEU CG . 34454 1 165 . 1 . 1 34 34 LEU CD1 C 13 26.100 0.3 . 1 . . . . A 34 LEU CD1 . 34454 1 166 . 1 . 1 34 34 LEU CD2 C 13 21.500 0.3 . 1 . . . . A 34 LEU CD2 . 34454 1 167 . 1 . 1 34 34 LEU N N 15 127.930 0.3 . 1 . . . . A 34 LEU N . 34454 1 168 . 1 . 1 35 35 MET C C 13 173.200 0.3 . 1 . . . . A 35 MET C . 34454 1 169 . 1 . 1 35 35 MET CA C 13 52.200 0.3 . 1 . . . . A 35 MET CA . 34454 1 170 . 1 . 1 35 35 MET CB C 13 35.100 0.3 . 1 . . . . A 35 MET CB . 34454 1 171 . 1 . 1 35 35 MET CG C 13 32.300 0.3 . 1 . . . . A 35 MET CG . 34454 1 172 . 1 . 1 35 35 MET CE C 13 17.500 0.3 . 1 . . . . A 35 MET CE . 34454 1 173 . 1 . 1 35 35 MET N N 15 125.000 0.3 . 1 . . . . A 35 MET N . 34454 1 174 . 1 . 1 36 36 VAL C C 13 175.235 0.3 . 1 . . . . A 36 VAL C . 34454 1 175 . 1 . 1 36 36 VAL CA C 13 59.543 0.3 . 1 . . . . A 36 VAL CA . 34454 1 176 . 1 . 1 36 36 VAL CB C 13 32.301 0.3 . 1 . . . . A 36 VAL CB . 34454 1 177 . 1 . 1 36 36 VAL CG1 C 13 19.523 0.3 . 1 . . . . A 36 VAL CG1 . 34454 1 178 . 1 . 1 36 36 VAL CG2 C 13 18.700 0.3 . 1 . . . . A 36 VAL CG2 . 34454 1 179 . 1 . 1 36 36 VAL N N 15 125.700 0.3 . 1 . . . . A 36 VAL N . 34454 1 180 . 1 . 1 37 37 GLY C C 13 170.842 0.3 . 1 . . . . A 37 GLY C . 34454 1 181 . 1 . 1 37 37 GLY CA C 13 44.965 0.3 . 1 . . . . A 37 GLY CA . 34454 1 182 . 1 . 1 37 37 GLY N N 15 109.880 0.3 . 1 . . . . A 37 GLY N . 34454 1 183 . 1 . 1 38 38 GLY C C 13 169.283 0.3 . 1 . . . . A 38 GLY C . 34454 1 184 . 1 . 1 38 38 GLY CA C 13 42.952 0.3 . 1 . . . . A 38 GLY CA . 34454 1 185 . 1 . 1 38 38 GLY N N 15 104.736 0.3 . 1 . . . . A 38 GLY N . 34454 1 186 . 1 . 1 39 39 VAL C C 13 171.907 0.3 . 1 . . . . A 39 VAL C . 34454 1 187 . 1 . 1 39 39 VAL CA C 13 59.634 0.3 . 1 . . . . A 39 VAL CA . 34454 1 188 . 1 . 1 39 39 VAL CB C 13 34.100 0.3 . 1 . . . . A 39 VAL CB . 34454 1 189 . 1 . 1 39 39 VAL CG1 C 13 19.300 0.3 . 1 . . . . A 39 VAL CG1 . 34454 1 190 . 1 . 1 39 39 VAL CG2 C 13 18.300 0.3 . 1 . . . . A 39 VAL CG2 . 34454 1 191 . 1 . 1 39 39 VAL N N 15 122.281 0.3 . 1 . . . . A 39 VAL N . 34454 1 192 . 1 . 1 40 40 VAL C C 13 171.900 0.3 . 1 . . . . A 40 VAL C . 34454 1 193 . 1 . 1 40 40 VAL CA C 13 60.200 0.3 . 1 . . . . A 40 VAL CA . 34454 1 194 . 1 . 1 40 40 VAL CB C 13 33.800 0.3 . 1 . . . . A 40 VAL CB . 34454 1 195 . 1 . 1 40 40 VAL CG1 C 13 19.800 0.3 . 1 . . . . A 40 VAL CG1 . 34454 1 196 . 1 . 1 40 40 VAL CG2 C 13 19.800 0.3 . 1 . . . . A 40 VAL CG2 . 34454 1 197 . 1 . 1 40 40 VAL N N 15 128.826 0.3 . 1 . . . . A 40 VAL N . 34454 1 stop_ save_