data_26307 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 26307 _Entry.Title ; Sensitivity-Enhanced Solid-state NMR Detection of Structural Differences and Unique Polymorphs in Pico- to Nanomolar Amounts of Brain-derived and Synthetic 42-residue Amyloid-b Fibrils. ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-05-19 _Entry.Accession_date 2021-06-17 _Entry.Last_release_date 2021-06-17 _Entry.Original_release_date 2021-06-17 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.2.0.16 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solid-state _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 Ayesha Wickramasinghe . . . 0000-0001-8441-0389 26307 2 Yiling Xiao . . . . 26307 3 Naohiro Kobayashi . . . 0000-0001-5136-2077 26307 4 Songlin Wang . . . . 26307 5 Kathryn Scherpelz . P. . . 26307 6 Toshio Yamazaki . . . . 26307 7 Stephen Meredith . C. . . 26307 8 Yoshitaka Ishii . . . 0000-0002-7724-6469 26307 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 26307 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 148 26307 '15N chemical shifts' 32 26307 '1H chemical shifts' 176 26307 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2022-05-12 . original BMRB . 26307 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 26307 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 34308630 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Sensitivity-Enhanced Solid-State NMR Detection of Structural Differences and Unique Polymorphs in Pico- to Nanomolar Amounts of Brain-Derived and Synthetic 42-Residue Amyloid-beta Fibrils ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Am. Chem. Soc.' _Citation.Journal_name_full . _Citation.Journal_volume 143 _Citation.Journal_issue 30 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 11462 _Citation.Page_last 11472 _Citation.Year 2021 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Ayesha Wickramasinghe . . . . 26307 1 2 Yiling Xiao . . . . 26307 1 3 Naohiro Kobayashi . . . . 26307 1 4 Songlin Wang . . . . 26307 1 5 Kathryn Scherpelz . P. . . 26307 1 6 Toshio Yamazaki . . . . 26307 1 7 Stephen Meredith . C. . . 26307 1 8 Yoshitaka Ishii . . . . 26307 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Amyloid beta' 26307 1 'solid-state NMR' 26307 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 26307 _Assembly.ID 1 _Assembly.Name AB42_Fibril _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _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 AB42 1 $entity_1 . . yes amyloid no no . . . 26307 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 26307 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Synthetic 42-residue Amyloid-b' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; DAEFRHDSGYEVHHQKLVFF AEDVGSNKGAIIGLMVGGVV IA ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states yes _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _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 . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . 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 1 ASP . 26307 1 2 2 ALA . 26307 1 3 3 GLU . 26307 1 4 4 PHE . 26307 1 5 5 ARG . 26307 1 6 6 HIS . 26307 1 7 7 ASP . 26307 1 8 8 SER . 26307 1 9 9 GLY . 26307 1 10 10 TYR . 26307 1 11 11 GLU . 26307 1 12 12 VAL . 26307 1 13 13 HIS . 26307 1 14 14 HIS . 26307 1 15 15 GLN . 26307 1 16 16 LYS . 26307 1 17 17 LEU . 26307 1 18 18 VAL . 26307 1 19 19 PHE . 26307 1 20 20 PHE . 26307 1 21 21 ALA . 26307 1 22 22 GLU . 26307 1 23 23 ASP . 26307 1 24 24 VAL . 26307 1 25 25 GLY . 26307 1 26 26 SER . 26307 1 27 27 ASN . 26307 1 28 28 LYS . 26307 1 29 29 GLY . 26307 1 30 30 ALA . 26307 1 31 31 ILE . 26307 1 32 32 ILE . 26307 1 33 33 GLY . 26307 1 34 34 LEU . 26307 1 35 35 MET . 26307 1 36 36 VAL . 26307 1 37 37 GLY . 26307 1 38 38 GLY . 26307 1 39 39 VAL . 26307 1 40 40 VAL . 26307 1 41 41 ILE . 26307 1 42 42 ALA . 26307 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 26307 1 . ALA 2 2 26307 1 . GLU 3 3 26307 1 . PHE 4 4 26307 1 . ARG 5 5 26307 1 . HIS 6 6 26307 1 . ASP 7 7 26307 1 . SER 8 8 26307 1 . GLY 9 9 26307 1 . TYR 10 10 26307 1 . GLU 11 11 26307 1 . VAL 12 12 26307 1 . HIS 13 13 26307 1 . HIS 14 14 26307 1 . GLN 15 15 26307 1 . LYS 16 16 26307 1 . LEU 17 17 26307 1 . VAL 18 18 26307 1 . PHE 19 19 26307 1 . PHE 20 20 26307 1 . ALA 21 21 26307 1 . GLU 22 22 26307 1 . ASP 23 23 26307 1 . VAL 24 24 26307 1 . GLY 25 25 26307 1 . SER 26 26 26307 1 . ASN 27 27 26307 1 . LYS 28 28 26307 1 . GLY 29 29 26307 1 . ALA 30 30 26307 1 . ILE 31 31 26307 1 . ILE 32 32 26307 1 . GLY 33 33 26307 1 . LEU 34 34 26307 1 . MET 35 35 26307 1 . VAL 36 36 26307 1 . GLY 37 37 26307 1 . GLY 38 38 26307 1 . VAL 39 39 26307 1 . VAL 40 40 26307 1 . ILE 41 41 26307 1 . ALA 42 42 26307 1 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 26307 _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 . . . . . . . . . . . . . 26307 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 26307 _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 . . . . . plasmid . . pGEX-2T-Ab(1-40) . . ; pGEX-2T-Ab(1-40) constructed from pGEX-2T by insertion of AB(1-41) sequence. This is connected to GST-tag. The attached paper is on GST-Ab40. We modified the primer as follows for Ab42 (IA was added after VV). TA GGA TCC ATT GAA GGT CGT GAT GCG GAA TTT CGT CAT GAT AGC GGC TAC GAA GTT CAT CAC CAG AAA CTG GTG TTC TTT GCG GAA GAC GTT GGT AGC AAC AAA GGC GCA ATT ATC GGC CTG ATG GTT GGT GGT GTG GTT ATT GCG TAG GGA ATT CA ; 26307 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 26307 _Sample.ID 1 _Sample.Name 'Synthetic 42-residue Amyloid-b' _Sample.Type solid _Sample.Sub_type . _Sample.Details 'Amyloid fibrils synthesized in vitro' _Sample.Aggregate_sample_number 1 _Sample.Solvent_system na _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 AB42_Fibril '[U-100% 13C; U-100% 15N]' 1 $assembly_1 1 $entity_1 . protein 200 . . ug . . . . 26307 1 2 Cu-EDTA 'natural abundance' . . . . . . 20 . . % . . . . 26307 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 26307 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'Solid state NMR experiments' _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 7.4 . pH 26307 1 pressure 1 . atm 26307 1 temperature 303 . K 26307 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 26307 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version 3.5 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 26307 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 26307 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version 2017 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 26307 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 26307 _Software.ID 3 _Software.Type . _Software.Name MagRO _Software.Version 3.0.38 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 26307 3 'peak picking' . 26307 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 26307 _Software.ID 4 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 26307 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 26307 _Software.ID 5 _Software.Type . _Software.Name TALOS-N _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 26307 5 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 26307 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Avance III 800MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 26307 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '3D (H)CCH' no no no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 26307 1 2 '3D (H)CA(CON)CAH' no no no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 26307 1 3 '3D (H)CANH' no no no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 26307 1 4 '3D (H)CA(CO)NH' no no no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 26307 1 5 '4D (H)CACONH' no no no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 26307 1 6 '3D (H)CX(CA)NH' no no no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 26307 1 7 '2D (H)CC' no no no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 26307 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 26307 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'Synthetic 42-residue Amyloid-b' _Chem_shift_reference.Details ; The 13C reference is adjusted on 13C resonance of adamantane methylene signal at (37.77 + 2.72) ppm = 40.49 ppm for 0.5% DSS in D2O (Pure Appl. Chem., Vol. 80, No. 1, pp. 59-84, 2008.) 1H and 15N references are adjusted indirectly using the frequency ratios from the references. ; loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 26307 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 26307 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 26307 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 26307 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name AB42 _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 '3D (H)CCH' 1 $sample_1 anisotropic 26307 1 2 '3D (H)CA(CON)CAH' 1 $sample_1 anisotropic 26307 1 3 '3D (H)CANH' 1 $sample_1 anisotropic 26307 1 4 '3D (H)CA(CO)NH' 1 $sample_1 anisotropic 26307 1 5 '4D (H)CACONH' 1 $sample_1 anisotropic 26307 1 6 '3D (H)CX(CA)NH' 1 $sample_1 anisotropic 26307 1 7 '2D (H)CC' 1 $sample_1 anisotropic 26307 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 3 $software_3 . . 26307 1 4 $software_4 . . 26307 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 HA H 1 4.200 0.070 . 1 . . . . . 2 ALA HA . 26307 1 2 . 1 . 1 2 2 ALA HB1 H 1 1.370 0.070 . 1 . . . . . 2 ALA HB . 26307 1 3 . 1 . 1 2 2 ALA HB2 H 1 1.370 0.070 . 1 . . . . . 2 ALA HB . 26307 1 4 . 1 . 1 2 2 ALA HB3 H 1 1.370 0.070 . 1 . . . . . 2 ALA HB . 26307 1 5 . 1 . 1 2 2 ALA CA C 13 52.900 0.200 . 1 . . . . . 2 ALA CA . 26307 1 6 . 1 . 1 2 2 ALA CB C 13 20.200 0.200 . 1 . . . . . 2 ALA CB . 26307 1 7 . 1 . 1 5 5 ARG HA H 1 5.710 0.070 . 1 . . . . . 5 ARG HA . 26307 1 8 . 1 . 1 5 5 ARG HB2 H 1 2.220 0.070 . 1 . . . . . 5 ARG HB2 . 26307 1 9 . 1 . 1 5 5 ARG HB3 H 1 2.220 0.070 . 1 . . . . . 5 ARG HB3 . 26307 1 10 . 1 . 1 5 5 ARG HG2 H 1 1.110 0.070 . 1 . . . . . 5 ARG HG2 . 26307 1 11 . 1 . 1 5 5 ARG HG3 H 1 1.110 0.070 . 1 . . . . . 5 ARG HG3 . 26307 1 12 . 1 . 1 5 5 ARG CA C 13 54.900 0.200 . 1 . . . . . 5 ARG CA . 26307 1 13 . 1 . 1 5 5 ARG CB C 13 30.200 0.200 . 1 . . . . . 5 ARG CB . 26307 1 14 . 1 . 1 5 5 ARG CD C 13 44.800 0.200 . 1 . . . . . 5 ARG CD . 26307 1 15 . 1 . 1 5 5 ARG CG C 13 28.300 0.200 . 1 . . . . . 5 ARG CG . 26307 1 16 . 1 . 1 8 8 SER HA H 1 5.800 0.070 . 1 . . . . . 8 SER HA . 26307 1 17 . 1 . 1 8 8 SER HB2 H 1 3.510 0.070 . 1 . . . . . 8 SER HB2 . 26307 1 18 . 1 . 1 8 8 SER HB3 H 1 3.510 0.070 . 1 . . . . . 8 SER HB3 . 26307 1 19 . 1 . 1 8 8 SER CA C 13 57.100 0.200 . 1 . . . . . 8 SER CA . 26307 1 20 . 1 . 1 8 8 SER CB C 13 67.000 0.200 . 1 . . . . . 8 SER CB . 26307 1 21 . 1 . 1 10 10 TYR HA H 1 4.980 0.070 . 1 . . . . . 10 TYR HA . 26307 1 22 . 1 . 1 10 10 TYR HB2 H 1 2.840 0.070 . 1 . . . . . 10 TYR HB2 . 26307 1 23 . 1 . 1 10 10 TYR HB3 H 1 2.840 0.070 . 1 . . . . . 10 TYR HB3 . 26307 1 24 . 1 . 1 10 10 TYR CA C 13 61.100 0.200 . 1 . . . . . 10 TYR CA . 26307 1 25 . 1 . 1 10 10 TYR CB C 13 40.400 0.200 . 1 . . . . . 10 TYR CB . 26307 1 26 . 1 . 1 10 10 TYR CD1 C 13 133.200 0.200 . 1 . . . . . 10 TYR CD1 . 26307 1 27 . 1 . 1 10 10 TYR CD2 C 13 133.200 0.200 . 1 . . . . . 10 TYR CD2 . 26307 1 28 . 1 . 1 10 10 TYR CE1 C 13 118.500 0.200 . 1 . . . . . 10 TYR CE1 . 26307 1 29 . 1 . 1 10 10 TYR CE2 C 13 118.500 0.200 . 1 . . . . . 10 TYR CE2 . 26307 1 30 . 1 . 1 10 10 TYR CZ C 13 156.800 0.200 . 1 . . . . . 10 TYR CZ . 26307 1 31 . 1 . 1 11 11 GLU H H 1 9.100 0.070 . 1 . . . . . 11 GLU H . 26307 1 32 . 1 . 1 11 11 GLU HA H 1 5.470 0.070 . 1 . . . . . 11 GLU HA . 26307 1 33 . 1 . 1 11 11 GLU HB2 H 1 1.930 0.070 . 1 . . . . . 11 GLU HB2 . 26307 1 34 . 1 . 1 11 11 GLU HB3 H 1 1.930 0.070 . 1 . . . . . 11 GLU HB3 . 26307 1 35 . 1 . 1 11 11 GLU HG2 H 1 2.520 0.070 . 2 . . . . . 11 GLU HG2 . 26307 1 36 . 1 . 1 11 11 GLU HG3 H 1 2.070 0.070 . 2 . . . . . 11 GLU HG3 . 26307 1 37 . 1 . 1 11 11 GLU C C 13 174.500 0.200 . 1 . . . . . 11 GLU C . 26307 1 38 . 1 . 1 11 11 GLU CA C 13 54.800 0.200 . 1 . . . . . 11 GLU CA . 26307 1 39 . 1 . 1 11 11 GLU CB C 13 33.200 0.200 . 1 . . . . . 11 GLU CB . 26307 1 40 . 1 . 1 11 11 GLU CG C 13 36.700 0.200 . 1 . . . . . 11 GLU CG . 26307 1 41 . 1 . 1 11 11 GLU N N 15 127.300 0.200 . 1 . . . . . 11 GLU N . 26307 1 42 . 1 . 1 12 12 VAL H H 1 8.320 0.070 . 1 . . . . . 12 VAL H . 26307 1 43 . 1 . 1 12 12 VAL HA H 1 5.380 0.070 . 1 . . . . . 12 VAL HA . 26307 1 44 . 1 . 1 12 12 VAL C C 13 175.300 0.200 . 1 . . . . . 12 VAL C . 26307 1 45 . 1 . 1 12 12 VAL CA C 13 60.400 0.200 . 1 . . . . . 12 VAL CA . 26307 1 46 . 1 . 1 12 12 VAL CB C 13 35.000 0.200 . 1 . . . . . 12 VAL CB . 26307 1 47 . 1 . 1 12 12 VAL CG1 C 13 21.600 0.200 . 2 . . . . . 12 VAL CG1 . 26307 1 48 . 1 . 1 12 12 VAL CG2 C 13 20.600 0.200 . 2 . . . . . 12 VAL CG2 . 26307 1 49 . 1 . 1 12 12 VAL N N 15 122.000 0.200 . 1 . . . . . 12 VAL N . 26307 1 50 . 1 . 1 13 13 HIS H H 1 9.000 0.070 . 1 . . . . . 13 HIS H . 26307 1 51 . 1 . 1 13 13 HIS HA H 1 5.960 0.070 . 1 . . . . . 13 HIS HA . 26307 1 52 . 1 . 1 13 13 HIS HB2 H 1 1.940 0.070 . 1 . . . . . 13 HIS HB2 . 26307 1 53 . 1 . 1 13 13 HIS HB3 H 1 1.940 0.070 . 1 . . . . . 13 HIS HB3 . 26307 1 54 . 1 . 1 13 13 HIS C C 13 176.000 0.200 . 1 . . . . . 13 HIS C . 26307 1 55 . 1 . 1 13 13 HIS CA C 13 53.600 0.200 . 1 . . . . . 13 HIS CA . 26307 1 56 . 1 . 1 13 13 HIS CB C 13 32.100 0.200 . 1 . . . . . 13 HIS CB . 26307 1 57 . 1 . 1 13 13 HIS CD2 C 13 117.500 0.200 . 1 . . . . . 13 HIS CD2 . 26307 1 58 . 1 . 1 13 13 HIS CG C 13 134.000 0.200 . 1 . . . . . 13 HIS CG . 26307 1 59 . 1 . 1 13 13 HIS N N 15 124.300 0.200 . 1 . . . . . 13 HIS N . 26307 1 60 . 1 . 1 14 14 HIS H H 1 8.710 0.070 . 1 . . . . . 14 HIS H . 26307 1 61 . 1 . 1 14 14 HIS HA H 1 5.460 0.070 . 1 . . . . . 14 HIS HA . 26307 1 62 . 1 . 1 14 14 HIS HB2 H 1 2.230 0.070 . 1 . . . . . 14 HIS HB2 . 26307 1 63 . 1 . 1 14 14 HIS HB3 H 1 2.230 0.070 . 1 . . . . . 14 HIS HB3 . 26307 1 64 . 1 . 1 14 14 HIS CA C 13 55.500 0.200 . 1 . . . . . 14 HIS CA . 26307 1 65 . 1 . 1 14 14 HIS CB C 13 32.700 0.200 . 1 . . . . . 14 HIS CB . 26307 1 66 . 1 . 1 14 14 HIS N N 15 122.300 0.200 . 1 . . . . . 14 HIS N . 26307 1 67 . 1 . 1 15 15 GLN H H 1 7.410 0.070 . 1 . . . . . 15 GLN H . 26307 1 68 . 1 . 1 15 15 GLN HA H 1 5.640 0.070 . 1 . . . . . 15 GLN HA . 26307 1 69 . 1 . 1 15 15 GLN HB2 H 1 2.650 0.070 . 2 . . . . . 15 GLN HB2 . 26307 1 70 . 1 . 1 15 15 GLN HB3 H 1 2.160 0.070 . 2 . . . . . 15 GLN HB3 . 26307 1 71 . 1 . 1 15 15 GLN HG2 H 1 2.440 0.070 . 1 . . . . . 15 GLN HG2 . 26307 1 72 . 1 . 1 15 15 GLN HG3 H 1 2.440 0.070 . 1 . . . . . 15 GLN HG3 . 26307 1 73 . 1 . 1 15 15 GLN C C 13 175.400 0.200 . 1 . . . . . 15 GLN C . 26307 1 74 . 1 . 1 15 15 GLN CA C 13 56.500 0.200 . 1 . . . . . 15 GLN CA . 26307 1 75 . 1 . 1 15 15 GLN CB C 13 30.500 0.200 . 1 . . . . . 15 GLN CB . 26307 1 76 . 1 . 1 15 15 GLN CG C 13 35.400 0.200 . 1 . . . . . 15 GLN CG . 26307 1 77 . 1 . 1 15 15 GLN N N 15 118.400 0.200 . 1 . . . . . 15 GLN N . 26307 1 78 . 1 . 1 16 16 LYS H H 1 8.440 0.070 . 1 . . . . . 16 LYS H . 26307 1 79 . 1 . 1 16 16 LYS HA H 1 5.610 0.070 . 1 . . . . . 16 LYS HA . 26307 1 80 . 1 . 1 16 16 LYS HB2 H 1 2.070 0.070 . 1 . . . . . 16 LYS HB2 . 26307 1 81 . 1 . 1 16 16 LYS HB3 H 1 2.070 0.070 . 1 . . . . . 16 LYS HB3 . 26307 1 82 . 1 . 1 16 16 LYS HD2 H 1 1.680 0.070 . 1 . . . . . 16 LYS HD2 . 26307 1 83 . 1 . 1 16 16 LYS HD3 H 1 1.680 0.070 . 1 . . . . . 16 LYS HD3 . 26307 1 84 . 1 . 1 16 16 LYS HG2 H 1 1.440 0.070 . 1 . . . . . 16 LYS HG2 . 26307 1 85 . 1 . 1 16 16 LYS HG3 H 1 1.440 0.070 . 1 . . . . . 16 LYS HG3 . 26307 1 86 . 1 . 1 16 16 LYS C C 13 174.600 0.200 . 1 . . . . . 16 LYS C . 26307 1 87 . 1 . 1 16 16 LYS CA C 13 54.500 0.200 . 1 . . . . . 16 LYS CA . 26307 1 88 . 1 . 1 16 16 LYS CB C 13 36.600 0.200 . 1 . . . . . 16 LYS CB . 26307 1 89 . 1 . 1 16 16 LYS CD C 13 30.100 0.200 . 1 . . . . . 16 LYS CD . 26307 1 90 . 1 . 1 16 16 LYS CG C 13 25.600 0.200 . 1 . . . . . 16 LYS CG . 26307 1 91 . 1 . 1 16 16 LYS N N 15 122.500 0.200 . 1 . . . . . 16 LYS N . 26307 1 92 . 1 . 1 17 17 LEU H H 1 8.960 0.070 . 1 . . . . . 17 LEU H . 26307 1 93 . 1 . 1 17 17 LEU HA H 1 5.640 0.070 . 1 . . . . . 17 LEU HA . 26307 1 94 . 1 . 1 17 17 LEU HB2 H 1 1.670 0.070 . 2 . . . . . 17 LEU HB2 . 26307 1 95 . 1 . 1 17 17 LEU HB3 H 1 1.410 0.070 . 2 . . . . . 17 LEU HB3 . 26307 1 96 . 1 . 1 17 17 LEU HD21 H 1 0.950 0.070 . 2 . . . . . 17 LEU HD2 . 26307 1 97 . 1 . 1 17 17 LEU HD22 H 1 0.950 0.070 . 2 . . . . . 17 LEU HD2 . 26307 1 98 . 1 . 1 17 17 LEU HD23 H 1 0.950 0.070 . 2 . . . . . 17 LEU HD2 . 26307 1 99 . 1 . 1 17 17 LEU HG H 1 2.060 0.070 . 1 . . . . . 17 LEU HG . 26307 1 100 . 1 . 1 17 17 LEU C C 13 174.500 0.200 . 1 . . . . . 17 LEU C . 26307 1 101 . 1 . 1 17 17 LEU CA C 13 55.100 0.200 . 1 . . . . . 17 LEU CA . 26307 1 102 . 1 . 1 17 17 LEU CB C 13 44.700 0.200 . 1 . . . . . 17 LEU CB . 26307 1 103 . 1 . 1 17 17 LEU CD1 C 13 26.300 0.200 . 2 . . . . . 17 LEU CD1 . 26307 1 104 . 1 . 1 17 17 LEU CD2 C 13 25.100 0.200 . 2 . . . . . 17 LEU CD2 . 26307 1 105 . 1 . 1 17 17 LEU CG C 13 30.100 0.200 . 1 . . . . . 17 LEU CG . 26307 1 106 . 1 . 1 17 17 LEU N N 15 128.600 0.200 . 1 . . . . . 17 LEU N . 26307 1 107 . 1 . 1 18 18 VAL H H 1 8.410 0.070 . 1 . . . . . 18 VAL H . 26307 1 108 . 1 . 1 18 18 VAL HA H 1 4.810 0.070 . 1 . . . . . 18 VAL HA . 26307 1 109 . 1 . 1 18 18 VAL C C 13 174.300 0.200 . 1 . . . . . 18 VAL C . 26307 1 110 . 1 . 1 18 18 VAL CA C 13 60.300 0.200 . 1 . . . . . 18 VAL CA . 26307 1 111 . 1 . 1 18 18 VAL CB C 13 35.000 0.200 . 1 . . . . . 18 VAL CB . 26307 1 112 . 1 . 1 18 18 VAL CG1 C 13 21.500 0.200 . 1 . . . . . 18 VAL CG1 . 26307 1 113 . 1 . 1 18 18 VAL CG2 C 13 21.500 0.200 . 1 . . . . . 18 VAL CG2 . 26307 1 114 . 1 . 1 18 18 VAL N N 15 121.700 0.200 . 1 . . . . . 18 VAL N . 26307 1 115 . 1 . 1 19 19 PHE H H 1 8.510 0.070 . 1 . . . . . 19 PHE H . 26307 1 116 . 1 . 1 19 19 PHE HA H 1 5.020 0.070 . 1 . . . . . 19 PHE HA . 26307 1 117 . 1 . 1 19 19 PHE HB2 H 1 3.040 0.070 . 2 . . . . . 19 PHE HB2 . 26307 1 118 . 1 . 1 19 19 PHE HB3 H 1 2.680 0.070 . 2 . . . . . 19 PHE HB3 . 26307 1 119 . 1 . 1 19 19 PHE C C 13 173.300 0.200 . 1 . . . . . 19 PHE C . 26307 1 120 . 1 . 1 19 19 PHE CA C 13 56.400 0.200 . 1 . . . . . 19 PHE CA . 26307 1 121 . 1 . 1 19 19 PHE CB C 13 42.300 0.200 . 1 . . . . . 19 PHE CB . 26307 1 122 . 1 . 1 19 19 PHE CD1 C 13 131.300 0.200 . 1 . . . . . 19 PHE CD1 . 26307 1 123 . 1 . 1 19 19 PHE CD2 C 13 131.300 0.200 . 1 . . . . . 19 PHE CD2 . 26307 1 124 . 1 . 1 19 19 PHE CG C 13 137.600 0.200 . 1 . . . . . 19 PHE CG . 26307 1 125 . 1 . 1 19 19 PHE N N 15 124.400 0.200 . 1 . . . . . 19 PHE N . 26307 1 126 . 1 . 1 20 20 PHE H H 1 9.340 0.070 . 1 . . . . . 20 PHE H . 26307 1 127 . 1 . 1 20 20 PHE HA H 1 5.440 0.070 . 1 . . . . . 20 PHE HA . 26307 1 128 . 1 . 1 20 20 PHE HB2 H 1 3.050 0.070 . 1 . . . . . 20 PHE HB2 . 26307 1 129 . 1 . 1 20 20 PHE HB3 H 1 3.050 0.070 . 1 . . . . . 20 PHE HB3 . 26307 1 130 . 1 . 1 20 20 PHE C C 13 176.000 0.200 . 1 . . . . . 20 PHE C . 26307 1 131 . 1 . 1 20 20 PHE CA C 13 57.200 0.200 . 1 . . . . . 20 PHE CA . 26307 1 132 . 1 . 1 20 20 PHE CB C 13 38.800 0.200 . 1 . . . . . 20 PHE CB . 26307 1 133 . 1 . 1 20 20 PHE CG C 13 139.300 0.200 . 1 . . . . . 20 PHE CG . 26307 1 134 . 1 . 1 20 20 PHE N N 15 125.500 0.200 . 1 . . . . . 20 PHE N . 26307 1 135 . 1 . 1 21 21 ALA H H 1 9.090 0.070 . 1 . . . . . 21 ALA H . 26307 1 136 . 1 . 1 21 21 ALA HA H 1 5.640 0.070 . 1 . . . . . 21 ALA HA . 26307 1 137 . 1 . 1 21 21 ALA HB1 H 1 1.300 0.070 . 1 . . . . . 21 ALA HB . 26307 1 138 . 1 . 1 21 21 ALA HB2 H 1 1.300 0.070 . 1 . . . . . 21 ALA HB . 26307 1 139 . 1 . 1 21 21 ALA HB3 H 1 1.300 0.070 . 1 . . . . . 21 ALA HB . 26307 1 140 . 1 . 1 21 21 ALA C C 13 176.200 0.200 . 1 . . . . . 21 ALA C . 26307 1 141 . 1 . 1 21 21 ALA CA C 13 50.700 0.200 . 1 . . . . . 21 ALA CA . 26307 1 142 . 1 . 1 21 21 ALA CB C 13 22.900 0.200 . 1 . . . . . 21 ALA CB . 26307 1 143 . 1 . 1 21 21 ALA N N 15 126.700 0.200 . 1 . . . . . 21 ALA N . 26307 1 144 . 1 . 1 22 22 GLU H H 1 8.000 0.070 . 1 . . . . . 22 GLU H . 26307 1 145 . 1 . 1 22 22 GLU HA H 1 5.060 0.070 . 1 . . . . . 22 GLU HA . 26307 1 146 . 1 . 1 22 22 GLU HB2 H 1 2.000 0.070 . 1 . . . . . 22 GLU HB2 . 26307 1 147 . 1 . 1 22 22 GLU HB3 H 1 2.000 0.070 . 1 . . . . . 22 GLU HB3 . 26307 1 148 . 1 . 1 22 22 GLU HG2 H 1 2.180 0.070 . 1 . . . . . 22 GLU HG2 . 26307 1 149 . 1 . 1 22 22 GLU HG3 H 1 2.180 0.070 . 1 . . . . . 22 GLU HG3 . 26307 1 150 . 1 . 1 22 22 GLU CA C 13 54.600 0.200 . 1 . . . . . 22 GLU CA . 26307 1 151 . 1 . 1 22 22 GLU CB C 13 33.000 0.200 . 1 . . . . . 22 GLU CB . 26307 1 152 . 1 . 1 22 22 GLU CG C 13 36.400 0.200 . 1 . . . . . 22 GLU CG . 26307 1 153 . 1 . 1 22 22 GLU N N 15 122.400 0.200 . 1 . . . . . 22 GLU N . 26307 1 154 . 1 . 1 23 23 ASP H H 1 8.800 0.070 . 1 . . . . . 23 ASP H . 26307 1 155 . 1 . 1 23 23 ASP HA H 1 5.520 0.070 . 1 . . . . . 23 ASP HA . 26307 1 156 . 1 . 1 23 23 ASP HB2 H 1 2.600 0.070 . 2 . . . . . 23 ASP HB2 . 26307 1 157 . 1 . 1 23 23 ASP HB3 H 1 2.310 0.070 . 2 . . . . . 23 ASP HB3 . 26307 1 158 . 1 . 1 23 23 ASP C C 13 174.500 0.200 . 1 . . . . . 23 ASP C . 26307 1 159 . 1 . 1 23 23 ASP CA C 13 54.600 0.200 . 1 . . . . . 23 ASP CA . 26307 1 160 . 1 . 1 23 23 ASP CB C 13 40.200 0.200 . 1 . . . . . 23 ASP CB . 26307 1 161 . 1 . 1 23 23 ASP CG C 13 179.700 0.200 . 1 . . . . . 23 ASP CG . 26307 1 162 . 1 . 1 23 23 ASP N N 15 125.800 0.200 . 1 . . . . . 23 ASP N . 26307 1 163 . 1 . 1 24 24 VAL H H 1 8.820 0.070 . 1 . . . . . 24 VAL H . 26307 1 164 . 1 . 1 24 24 VAL HA H 1 5.020 0.070 . 1 . . . . . 24 VAL HA . 26307 1 165 . 1 . 1 24 24 VAL C C 13 176.200 0.200 . 1 . . . . . 24 VAL C . 26307 1 166 . 1 . 1 24 24 VAL CA C 13 59.900 0.200 . 1 . . . . . 24 VAL CA . 26307 1 167 . 1 . 1 24 24 VAL CB C 13 33.900 0.200 . 1 . . . . . 24 VAL CB . 26307 1 168 . 1 . 1 24 24 VAL CG1 C 13 21.700 0.200 . 2 . . . . . 24 VAL CG1 . 26307 1 169 . 1 . 1 24 24 VAL CG2 C 13 20.900 0.200 . 2 . . . . . 24 VAL CG2 . 26307 1 170 . 1 . 1 24 24 VAL N N 15 122.300 0.200 . 1 . . . . . 24 VAL N . 26307 1 171 . 1 . 1 25 25 GLY H H 1 9.230 0.070 . 1 . . . . . 25 GLY H . 26307 1 172 . 1 . 1 25 25 GLY HA2 H 1 3.770 0.070 . 2 . . . . . 25 GLY HA2 . 26307 1 173 . 1 . 1 25 25 GLY HA3 H 1 4.340 0.070 . 2 . . . . . 25 GLY HA3 . 26307 1 174 . 1 . 1 25 25 GLY C C 13 171.400 0.200 . 1 . . . . . 25 GLY C . 26307 1 175 . 1 . 1 25 25 GLY CA C 13 47.800 0.200 . 1 . . . . . 25 GLY CA . 26307 1 176 . 1 . 1 25 25 GLY N N 15 116.300 0.200 . 1 . . . . . 25 GLY N . 26307 1 177 . 1 . 1 26 26 SER H H 1 8.450 0.070 . 1 . . . . . 26 SER H . 26307 1 178 . 1 . 1 26 26 SER HA H 1 5.330 0.070 . 1 . . . . . 26 SER HA . 26307 1 179 . 1 . 1 26 26 SER HB2 H 1 3.520 0.070 . 1 . . . . . 26 SER HB2 . 26307 1 180 . 1 . 1 26 26 SER HB3 H 1 3.520 0.070 . 1 . . . . . 26 SER HB3 . 26307 1 181 . 1 . 1 26 26 SER C C 13 173.600 0.200 . 1 . . . . . 26 SER C . 26307 1 182 . 1 . 1 26 26 SER CA C 13 55.800 0.200 . 1 . . . . . 26 SER CA . 26307 1 183 . 1 . 1 26 26 SER CB C 13 65.400 0.200 . 1 . . . . . 26 SER CB . 26307 1 184 . 1 . 1 26 26 SER N N 15 117.100 0.200 . 1 . . . . . 26 SER N . 26307 1 185 . 1 . 1 27 27 ASN H H 1 8.750 0.070 . 1 . . . . . 27 ASN H . 26307 1 186 . 1 . 1 27 27 ASN HA H 1 5.640 0.070 . 1 . . . . . 27 ASN HA . 26307 1 187 . 1 . 1 27 27 ASN HB2 H 1 3.230 0.070 . 2 . . . . . 27 ASN HB2 . 26307 1 188 . 1 . 1 27 27 ASN HB3 H 1 2.440 0.070 . 2 . . . . . 27 ASN HB3 . 26307 1 189 . 1 . 1 27 27 ASN C C 13 173.200 0.200 . 1 . . . . . 27 ASN C . 26307 1 190 . 1 . 1 27 27 ASN CA C 13 52.600 0.200 . 1 . . . . . 27 ASN CA . 26307 1 191 . 1 . 1 27 27 ASN CB C 13 41.500 0.200 . 1 . . . . . 27 ASN CB . 26307 1 192 . 1 . 1 27 27 ASN CG C 13 175.300 0.200 . 1 . . . . . 27 ASN CG . 26307 1 193 . 1 . 1 27 27 ASN N N 15 121.600 0.200 . 1 . . . . . 27 ASN N . 26307 1 194 . 1 . 1 28 28 LYS H H 1 9.460 0.070 . 1 . . . . . 28 LYS H . 26307 1 195 . 1 . 1 28 28 LYS HA H 1 4.300 0.070 . 1 . . . . . 28 LYS HA . 26307 1 196 . 1 . 1 28 28 LYS HB2 H 1 2.120 0.070 . 2 . . . . . 28 LYS HB2 . 26307 1 197 . 1 . 1 28 28 LYS HB3 H 1 1.440 0.070 . 2 . . . . . 28 LYS HB3 . 26307 1 198 . 1 . 1 28 28 LYS HD2 H 1 1.410 0.070 . 1 . . . . . 28 LYS HD2 . 26307 1 199 . 1 . 1 28 28 LYS HD3 H 1 1.410 0.070 . 1 . . . . . 28 LYS HD3 . 26307 1 200 . 1 . 1 28 28 LYS HE2 H 1 2.890 0.070 . 1 . . . . . 28 LYS HE2 . 26307 1 201 . 1 . 1 28 28 LYS HE3 H 1 2.890 0.070 . 1 . . . . . 28 LYS HE3 . 26307 1 202 . 1 . 1 28 28 LYS HG2 H 1 1.360 0.070 . 1 . . . . . 28 LYS HG2 . 26307 1 203 . 1 . 1 28 28 LYS HG3 H 1 1.360 0.070 . 1 . . . . . 28 LYS HG3 . 26307 1 204 . 1 . 1 28 28 LYS C C 13 174.500 0.200 . 1 . . . . . 28 LYS C . 26307 1 205 . 1 . 1 28 28 LYS CA C 13 55.800 0.200 . 1 . . . . . 28 LYS CA . 26307 1 206 . 1 . 1 28 28 LYS CB C 13 34.700 0.200 . 1 . . . . . 28 LYS CB . 26307 1 207 . 1 . 1 28 28 LYS CD C 13 30.000 0.200 . 1 . . . . . 28 LYS CD . 26307 1 208 . 1 . 1 28 28 LYS CE C 13 42.000 0.200 . 1 . . . . . 28 LYS CE . 26307 1 209 . 1 . 1 28 28 LYS CG C 13 26.000 0.200 . 1 . . . . . 28 LYS CG . 26307 1 210 . 1 . 1 28 28 LYS N N 15 127.000 0.200 . 1 . . . . . 28 LYS N . 26307 1 211 . 1 . 1 29 29 GLY H H 1 6.900 0.070 . 1 . . . . . 29 GLY H . 26307 1 212 . 1 . 1 29 29 GLY HA2 H 1 3.800 0.070 . 2 . . . . . 29 GLY HA2 . 26307 1 213 . 1 . 1 29 29 GLY HA3 H 1 4.630 0.070 . 2 . . . . . 29 GLY HA3 . 26307 1 214 . 1 . 1 29 29 GLY C C 13 172.600 0.200 . 1 . . . . . 29 GLY C . 26307 1 215 . 1 . 1 29 29 GLY CA C 13 43.900 0.200 . 1 . . . . . 29 GLY CA . 26307 1 216 . 1 . 1 29 29 GLY N N 15 109.400 0.200 . 1 . . . . . 29 GLY N . 26307 1 217 . 1 . 1 30 30 ALA H H 1 8.760 0.070 . 1 . . . . . 30 ALA H . 26307 1 218 . 1 . 1 30 30 ALA HA H 1 5.500 0.070 . 1 . . . . . 30 ALA HA . 26307 1 219 . 1 . 1 30 30 ALA HB1 H 1 0.940 0.070 . 1 . . . . . 30 ALA HB . 26307 1 220 . 1 . 1 30 30 ALA HB2 H 1 0.940 0.070 . 1 . . . . . 30 ALA HB . 26307 1 221 . 1 . 1 30 30 ALA HB3 H 1 0.940 0.070 . 1 . . . . . 30 ALA HB . 26307 1 222 . 1 . 1 30 30 ALA C C 13 175.700 0.200 . 1 . . . . . 30 ALA C . 26307 1 223 . 1 . 1 30 30 ALA CA C 13 49.800 0.200 . 1 . . . . . 30 ALA CA . 26307 1 224 . 1 . 1 30 30 ALA CB C 13 21.800 0.200 . 1 . . . . . 30 ALA CB . 26307 1 225 . 1 . 1 30 30 ALA N N 15 128.500 0.200 . 1 . . . . . 30 ALA N . 26307 1 226 . 1 . 1 31 31 ILE H H 1 8.770 0.070 . 1 . . . . . 31 ILE H . 26307 1 227 . 1 . 1 31 31 ILE HA H 1 4.960 0.070 . 1 . . . . . 31 ILE HA . 26307 1 228 . 1 . 1 31 31 ILE HB H 1 1.680 0.070 . 1 . . . . . 31 ILE HB . 26307 1 229 . 1 . 1 31 31 ILE HD11 H 1 0.670 0.070 . 1 . . . . . 31 ILE HD1 . 26307 1 230 . 1 . 1 31 31 ILE HD12 H 1 0.670 0.070 . 1 . . . . . 31 ILE HD1 . 26307 1 231 . 1 . 1 31 31 ILE HD13 H 1 0.670 0.070 . 1 . . . . . 31 ILE HD1 . 26307 1 232 . 1 . 1 31 31 ILE HG12 H 1 1.600 0.070 . 1 . . . . . 31 ILE HG12 . 26307 1 233 . 1 . 1 31 31 ILE HG13 H 1 1.600 0.070 . 1 . . . . . 31 ILE HG13 . 26307 1 234 . 1 . 1 31 31 ILE HG21 H 1 0.790 0.070 . 1 . . . . . 31 ILE HG2 . 26307 1 235 . 1 . 1 31 31 ILE HG22 H 1 0.790 0.070 . 1 . . . . . 31 ILE HG2 . 26307 1 236 . 1 . 1 31 31 ILE HG23 H 1 0.790 0.070 . 1 . . . . . 31 ILE HG2 . 26307 1 237 . 1 . 1 31 31 ILE C C 13 174.000 0.200 . 1 . . . . . 31 ILE C . 26307 1 238 . 1 . 1 31 31 ILE CA C 13 61.000 0.200 . 1 . . . . . 31 ILE CA . 26307 1 239 . 1 . 1 31 31 ILE CB C 13 41.400 0.200 . 1 . . . . . 31 ILE CB . 26307 1 240 . 1 . 1 31 31 ILE CD1 C 13 14.300 0.200 . 1 . . . . . 31 ILE CD1 . 26307 1 241 . 1 . 1 31 31 ILE CG1 C 13 28.300 0.200 . 1 . . . . . 31 ILE CG1 . 26307 1 242 . 1 . 1 31 31 ILE CG2 C 13 17.900 0.200 . 1 . . . . . 31 ILE CG2 . 26307 1 243 . 1 . 1 31 31 ILE N N 15 123.900 0.200 . 1 . . . . . 31 ILE N . 26307 1 244 . 1 . 1 32 32 ILE H H 1 9.270 0.070 . 1 . . . . . 32 ILE H . 26307 1 245 . 1 . 1 32 32 ILE HA H 1 5.480 0.070 . 1 . . . . . 32 ILE HA . 26307 1 246 . 1 . 1 32 32 ILE HB H 1 1.610 0.070 . 1 . . . . . 32 ILE HB . 26307 1 247 . 1 . 1 32 32 ILE HD11 H 1 0.570 0.070 . 1 . . . . . 32 ILE HD1 . 26307 1 248 . 1 . 1 32 32 ILE HD12 H 1 0.570 0.070 . 1 . . . . . 32 ILE HD1 . 26307 1 249 . 1 . 1 32 32 ILE HD13 H 1 0.570 0.070 . 1 . . . . . 32 ILE HD1 . 26307 1 250 . 1 . 1 32 32 ILE HG12 H 1 1.380 0.070 . 1 . . . . . 32 ILE HG12 . 26307 1 251 . 1 . 1 32 32 ILE HG13 H 1 1.380 0.070 . 1 . . . . . 32 ILE HG13 . 26307 1 252 . 1 . 1 32 32 ILE C C 13 177.400 0.200 . 1 . . . . . 32 ILE C . 26307 1 253 . 1 . 1 32 32 ILE CA C 13 57.700 0.200 . 1 . . . . . 32 ILE CA . 26307 1 254 . 1 . 1 32 32 ILE CB C 13 40.700 0.200 . 1 . . . . . 32 ILE CB . 26307 1 255 . 1 . 1 32 32 ILE CD1 C 13 13.900 0.200 . 1 . . . . . 32 ILE CD1 . 26307 1 256 . 1 . 1 32 32 ILE CG1 C 13 28.300 0.200 . 1 . . . . . 32 ILE CG1 . 26307 1 257 . 1 . 1 32 32 ILE CG2 C 13 18.600 0.200 . 1 . . . . . 32 ILE CG2 . 26307 1 258 . 1 . 1 32 32 ILE N N 15 127.200 0.200 . 1 . . . . . 32 ILE N . 26307 1 259 . 1 . 1 33 33 GLY H H 1 8.690 0.070 . 1 . . . . . 33 GLY H . 26307 1 260 . 1 . 1 33 33 GLY HA2 H 1 3.930 0.070 . 1 . . . . . 33 GLY HA2 . 26307 1 261 . 1 . 1 33 33 GLY HA3 H 1 3.930 0.070 . 1 . . . . . 33 GLY HA3 . 26307 1 262 . 1 . 1 33 33 GLY C C 13 171.600 0.200 . 1 . . . . . 33 GLY C . 26307 1 263 . 1 . 1 33 33 GLY CA C 13 48.600 0.200 . 1 . . . . . 33 GLY CA . 26307 1 264 . 1 . 1 33 33 GLY N N 15 119.800 0.200 . 1 . . . . . 33 GLY N . 26307 1 265 . 1 . 1 34 34 LEU H H 1 8.230 0.070 . 1 . . . . . 34 LEU H . 26307 1 266 . 1 . 1 34 34 LEU HA H 1 5.330 0.070 . 1 . . . . . 34 LEU HA . 26307 1 267 . 1 . 1 34 34 LEU HB2 H 1 1.540 0.070 . 2 . . . . . 34 LEU HB2 . 26307 1 268 . 1 . 1 34 34 LEU HB3 H 1 1.360 0.070 . 2 . . . . . 34 LEU HB3 . 26307 1 269 . 1 . 1 34 34 LEU HD11 H 1 0.810 0.070 . 2 . . . . . 34 LEU HD1 . 26307 1 270 . 1 . 1 34 34 LEU HD12 H 1 0.810 0.070 . 2 . . . . . 34 LEU HD1 . 26307 1 271 . 1 . 1 34 34 LEU HD13 H 1 0.810 0.070 . 2 . . . . . 34 LEU HD1 . 26307 1 272 . 1 . 1 34 34 LEU HD21 H 1 0.640 0.070 . 2 . . . . . 34 LEU HD2 . 26307 1 273 . 1 . 1 34 34 LEU HD22 H 1 0.640 0.070 . 2 . . . . . 34 LEU HD2 . 26307 1 274 . 1 . 1 34 34 LEU HD23 H 1 0.640 0.070 . 2 . . . . . 34 LEU HD2 . 26307 1 275 . 1 . 1 34 34 LEU HG H 1 1.540 0.070 . 1 . . . . . 34 LEU HG . 26307 1 276 . 1 . 1 34 34 LEU C C 13 174.500 0.200 . 1 . . . . . 34 LEU C . 26307 1 277 . 1 . 1 34 34 LEU CA C 13 54.100 0.200 . 1 . . . . . 34 LEU CA . 26307 1 278 . 1 . 1 34 34 LEU CB C 13 46.900 0.200 . 1 . . . . . 34 LEU CB . 26307 1 279 . 1 . 1 34 34 LEU CD1 C 13 23.800 0.200 . 2 . . . . . 34 LEU CD1 . 26307 1 280 . 1 . 1 34 34 LEU CD2 C 13 23.400 0.200 . 2 . . . . . 34 LEU CD2 . 26307 1 281 . 1 . 1 34 34 LEU CG C 13 28.400 0.200 . 1 . . . . . 34 LEU CG . 26307 1 282 . 1 . 1 34 34 LEU N N 15 126.400 0.200 . 1 . . . . . 34 LEU N . 26307 1 283 . 1 . 1 35 35 MET H H 1 9.350 0.070 . 1 . . . . . 35 MET H . 26307 1 284 . 1 . 1 35 35 MET HA H 1 5.680 0.070 . 1 . . . . . 35 MET HA . 26307 1 285 . 1 . 1 35 35 MET HB2 H 1 1.760 0.070 . 1 . . . . . 35 MET HB2 . 26307 1 286 . 1 . 1 35 35 MET HB3 H 1 1.760 0.070 . 1 . . . . . 35 MET HB3 . 26307 1 287 . 1 . 1 35 35 MET HG2 H 1 2.070 0.070 . 1 . . . . . 35 MET HG2 . 26307 1 288 . 1 . 1 35 35 MET HG3 H 1 2.070 0.070 . 1 . . . . . 35 MET HG3 . 26307 1 289 . 1 . 1 35 35 MET C C 13 173.600 0.200 . 1 . . . . . 35 MET C . 26307 1 290 . 1 . 1 35 35 MET CA C 13 53.500 0.200 . 1 . . . . . 35 MET CA . 26307 1 291 . 1 . 1 35 35 MET CB C 13 38.100 0.200 . 1 . . . . . 35 MET CB . 26307 1 292 . 1 . 1 35 35 MET CG C 13 31.700 0.200 . 1 . . . . . 35 MET CG . 26307 1 293 . 1 . 1 35 35 MET N N 15 124.800 0.200 . 1 . . . . . 35 MET N . 26307 1 294 . 1 . 1 36 36 VAL H H 1 8.590 0.070 . 1 . . . . . 36 VAL H . 26307 1 295 . 1 . 1 36 36 VAL HA H 1 5.180 0.070 . 1 . . . . . 36 VAL HA . 26307 1 296 . 1 . 1 36 36 VAL C C 13 176.200 0.200 . 1 . . . . . 36 VAL C . 26307 1 297 . 1 . 1 36 36 VAL CA C 13 60.200 0.200 . 1 . . . . . 36 VAL CA . 26307 1 298 . 1 . 1 36 36 VAL CB C 13 34.900 0.200 . 1 . . . . . 36 VAL CB . 26307 1 299 . 1 . 1 36 36 VAL CG1 C 13 21.500 0.200 . 2 . . . . . 36 VAL CG1 . 26307 1 300 . 1 . 1 36 36 VAL CG2 C 13 20.200 0.200 . 2 . . . . . 36 VAL CG2 . 26307 1 301 . 1 . 1 36 36 VAL N N 15 126.900 0.200 . 1 . . . . . 36 VAL N . 26307 1 302 . 1 . 1 37 37 GLY H H 1 8.960 0.070 . 1 . . . . . 37 GLY H . 26307 1 303 . 1 . 1 37 37 GLY HA2 H 1 3.820 0.070 . 2 . . . . . 37 GLY HA2 . 26307 1 304 . 1 . 1 37 37 GLY HA3 H 1 4.270 0.070 . 2 . . . . . 37 GLY HA3 . 26307 1 305 . 1 . 1 37 37 GLY C C 13 172.200 0.200 . 1 . . . . . 37 GLY C . 26307 1 306 . 1 . 1 37 37 GLY CA C 13 48.200 0.200 . 1 . . . . . 37 GLY CA . 26307 1 307 . 1 . 1 37 37 GLY N N 15 116.200 0.200 . 1 . . . . . 37 GLY N . 26307 1 308 . 1 . 1 38 38 GLY H H 1 7.810 0.070 . 1 . . . . . 38 GLY H . 26307 1 309 . 1 . 1 38 38 GLY HA2 H 1 3.800 0.070 . 1 . . . . . 38 GLY HA2 . 26307 1 310 . 1 . 1 38 38 GLY HA3 H 1 3.800 0.070 . 1 . . . . . 38 GLY HA3 . 26307 1 311 . 1 . 1 38 38 GLY C C 13 171.500 0.200 . 1 . . . . . 38 GLY C . 26307 1 312 . 1 . 1 38 38 GLY CA C 13 46.500 0.200 . 1 . . . . . 38 GLY CA . 26307 1 313 . 1 . 1 38 38 GLY N N 15 105.600 0.200 . 1 . . . . . 38 GLY N . 26307 1 314 . 1 . 1 39 39 VAL H H 1 8.050 0.070 . 1 . . . . . 39 VAL H . 26307 1 315 . 1 . 1 39 39 VAL HA H 1 5.130 0.070 . 1 . . . . . 39 VAL HA . 26307 1 316 . 1 . 1 39 39 VAL C C 13 173.800 0.200 . 1 . . . . . 39 VAL C . 26307 1 317 . 1 . 1 39 39 VAL CA C 13 60.500 0.200 . 1 . . . . . 39 VAL CA . 26307 1 318 . 1 . 1 39 39 VAL CB C 13 34.800 0.200 . 1 . . . . . 39 VAL CB . 26307 1 319 . 1 . 1 39 39 VAL CG1 C 13 22.300 0.200 . 2 . . . . . 39 VAL CG1 . 26307 1 320 . 1 . 1 39 39 VAL CG2 C 13 20.800 0.200 . 2 . . . . . 39 VAL CG2 . 26307 1 321 . 1 . 1 39 39 VAL N N 15 119.500 0.200 . 1 . . . . . 39 VAL N . 26307 1 322 . 1 . 1 40 40 VAL H H 1 8.750 0.070 . 1 . . . . . 40 VAL H . 26307 1 323 . 1 . 1 40 40 VAL HA H 1 4.860 0.070 . 1 . . . . . 40 VAL HA . 26307 1 324 . 1 . 1 40 40 VAL C C 13 172.700 0.200 . 1 . . . . . 40 VAL C . 26307 1 325 . 1 . 1 40 40 VAL CA C 13 60.400 0.200 . 1 . . . . . 40 VAL CA . 26307 1 326 . 1 . 1 40 40 VAL CB C 13 35.000 0.200 . 1 . . . . . 40 VAL CB . 26307 1 327 . 1 . 1 40 40 VAL CG1 C 13 21.500 0.200 . 2 . . . . . 40 VAL CG1 . 26307 1 328 . 1 . 1 40 40 VAL CG2 C 13 21.000 0.200 . 2 . . . . . 40 VAL CG2 . 26307 1 329 . 1 . 1 40 40 VAL N N 15 127.500 0.200 . 1 . . . . . 40 VAL N . 26307 1 330 . 1 . 1 41 41 ILE H H 1 9.020 0.070 . 1 . . . . . 41 ILE H . 26307 1 331 . 1 . 1 41 41 ILE HA H 1 4.840 0.070 . 1 . . . . . 41 ILE HA . 26307 1 332 . 1 . 1 41 41 ILE HB H 1 1.700 0.070 . 1 . . . . . 41 ILE HB . 26307 1 333 . 1 . 1 41 41 ILE HD11 H 1 0.690 0.070 . 1 . . . . . 41 ILE HD1 . 26307 1 334 . 1 . 1 41 41 ILE HD12 H 1 0.690 0.070 . 1 . . . . . 41 ILE HD1 . 26307 1 335 . 1 . 1 41 41 ILE HD13 H 1 0.690 0.070 . 1 . . . . . 41 ILE HD1 . 26307 1 336 . 1 . 1 41 41 ILE HG12 H 1 1.500 0.070 . 2 . . . . . 41 ILE HG12 . 26307 1 337 . 1 . 1 41 41 ILE HG13 H 1 1.400 0.070 . 2 . . . . . 41 ILE HG13 . 26307 1 338 . 1 . 1 41 41 ILE HG21 H 1 0.570 0.070 . 1 . . . . . 41 ILE HG2 . 26307 1 339 . 1 . 1 41 41 ILE HG22 H 1 0.570 0.070 . 1 . . . . . 41 ILE HG2 . 26307 1 340 . 1 . 1 41 41 ILE HG23 H 1 0.570 0.070 . 1 . . . . . 41 ILE HG2 . 26307 1 341 . 1 . 1 41 41 ILE C C 13 173.100 0.200 . 1 . . . . . 41 ILE C . 26307 1 342 . 1 . 1 41 41 ILE CA C 13 60.200 0.200 . 1 . . . . . 41 ILE CA . 26307 1 343 . 1 . 1 41 41 ILE CB C 13 40.100 0.200 . 1 . . . . . 41 ILE CB . 26307 1 344 . 1 . 1 41 41 ILE CD1 C 13 13.800 0.200 . 1 . . . . . 41 ILE CD1 . 26307 1 345 . 1 . 1 41 41 ILE CG1 C 13 27.700 0.200 . 1 . . . . . 41 ILE CG1 . 26307 1 346 . 1 . 1 41 41 ILE CG2 C 13 18.400 0.200 . 1 . . . . . 41 ILE CG2 . 26307 1 347 . 1 . 1 41 41 ILE N N 15 129.800 0.200 . 1 . . . . . 41 ILE N . 26307 1 348 . 1 . 1 42 42 ALA H H 1 8.890 0.070 . 1 . . . . . 42 ALA H . 26307 1 349 . 1 . 1 42 42 ALA HA H 1 4.470 0.070 . 1 . . . . . 42 ALA HA . 26307 1 350 . 1 . 1 42 42 ALA HB1 H 1 1.110 0.070 . 1 . . . . . 42 ALA HB . 26307 1 351 . 1 . 1 42 42 ALA HB2 H 1 1.110 0.070 . 1 . . . . . 42 ALA HB . 26307 1 352 . 1 . 1 42 42 ALA HB3 H 1 1.110 0.070 . 1 . . . . . 42 ALA HB . 26307 1 353 . 1 . 1 42 42 ALA C C 13 181.400 0.200 . 1 . . . . . 42 ALA C . 26307 1 354 . 1 . 1 42 42 ALA CA C 13 51.900 0.200 . 1 . . . . . 42 ALA CA . 26307 1 355 . 1 . 1 42 42 ALA CB C 13 21.600 0.200 . 1 . . . . . 42 ALA CB . 26307 1 356 . 1 . 1 42 42 ALA N N 15 134.900 0.200 . 1 . . . . . 42 ALA N . 26307 1 stop_ save_