data_31300 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 31300 _Entry.Title ; High Resolution Structure of Monomorphic AB1-40 Fibrils ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2026-04-03 _Entry.Accession_date 2026-04-03 _Entry.Last_release_date 2026-04-24 _Entry.Original_release_date 2026-04-24 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype '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 S. Bahri S. . . . 31300 2 R. Palani R. S. . . 31300 3 R. Silvers R. . . . 31300 4 B. Michael B. . . . 31300 5 V. Lattanzi V. . . . 31300 6 I. Andre I. . . . 31300 7 S. Linse S. . . . 31300 8 R. Griffin R. G. . . 31300 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID amyloid-beta . 31300 cross-beta . 31300 'parallel in-register' . 31300 'protein fibril' . 31300 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 31300 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 139 31300 '15N chemical shifts' 33 31300 '1H chemical shifts' 6 31300 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 . . 2026-05-07 . original BMRB . 31300 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 12GB 'BMRB Entry Tracking System' 31300 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 31300 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; High Resolution Structure of Monomorphic AB1-40 Fibrils ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD 0353 _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _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 S. Bahri S. . . . 31300 1 2 R. Palani R. S. . . 31300 1 3 R. Silvers R. . . . 31300 1 4 B. Michael B. . . . 31300 1 5 V. Lattanzi V. . . . 31300 1 6 I. Andre I. . . . 31300 1 7 S. Linse S. . . . 31300 1 8 R. Griffin R. G. . . 31300 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 31300 _Assembly.ID 1 _Assembly.Name 'Type IIIb beta-amyloid 40 Filament' _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 . . . . . . 31300 1 2 unit_2 1 $entity_1 B B yes . . . . . . 31300 1 3 unit_3 1 $entity_1 C C yes . . . . . . 31300 1 4 unit_4 1 $entity_1 D D yes . . . . . . 31300 1 5 unit_5 1 $entity_1 E E yes . . . . . . 31300 1 6 unit_6 1 $entity_1 F F yes . . . . . . 31300 1 7 unit_7 1 $entity_1 G G yes . . . . . . 31300 1 8 unit_8 1 $entity_1 H H yes . . . . . . 31300 1 9 unit_9 1 $entity_1 I I yes . . . . . . 31300 1 10 unit_10 1 $entity_1 J J yes . . . . . . 31300 1 11 unit_11 1 $entity_1 K K yes . . . . . . 31300 1 12 unit_12 1 $entity_1 L L yes . . . . . . 31300 1 13 unit_13 1 $entity_1 M M yes . . . . . . 31300 1 14 unit_14 1 $entity_1 N N yes . . . . . . 31300 1 15 unit_15 1 $entity_1 O O yes . . . . . . 31300 1 16 unit_16 1 $entity_1 P P yes . . . . . . 31300 1 17 unit_17 1 $entity_1 Q Q yes . . . . . . 31300 1 18 unit_18 1 $entity_1 R R yes . . . . . . 31300 1 19 unit_19 1 $entity_1 S S yes . . . . . . 31300 1 20 unit_20 1 $entity_1 T T yes . . . . . . 31300 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 31300 _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-T _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 'Polymer_strand_ID: A,B,C,D,E,F,G,H,I,J,K,L,M,N,O,P,Q,R,S,T.' _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . ASP . 31300 1 2 . ALA . 31300 1 3 . GLU . 31300 1 4 . PHE . 31300 1 5 . ARG . 31300 1 6 . HIS . 31300 1 7 . ASP . 31300 1 8 . SER . 31300 1 9 . GLY . 31300 1 10 . TYR . 31300 1 11 . GLU . 31300 1 12 . VAL . 31300 1 13 . HIS . 31300 1 14 . HIS . 31300 1 15 . GLN . 31300 1 16 . LYS . 31300 1 17 . LEU . 31300 1 18 . VAL . 31300 1 19 . PHE . 31300 1 20 . PHE . 31300 1 21 . ALA . 31300 1 22 . GLU . 31300 1 23 . ASP . 31300 1 24 . VAL . 31300 1 25 . GLY . 31300 1 26 . SER . 31300 1 27 . ASN . 31300 1 28 . LYS . 31300 1 29 . GLY . 31300 1 30 . ALA . 31300 1 31 . ILE . 31300 1 32 . ILE . 31300 1 33 . GLY . 31300 1 34 . LEU . 31300 1 35 . MET . 31300 1 36 . VAL . 31300 1 37 . GLY . 31300 1 38 . GLY . 31300 1 39 . VAL . 31300 1 40 . VAL . 31300 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 31300 1 . ALA 2 2 31300 1 . GLU 3 3 31300 1 . PHE 4 4 31300 1 . ARG 5 5 31300 1 . HIS 6 6 31300 1 . ASP 7 7 31300 1 . SER 8 8 31300 1 . GLY 9 9 31300 1 . TYR 10 10 31300 1 . GLU 11 11 31300 1 . VAL 12 12 31300 1 . HIS 13 13 31300 1 . HIS 14 14 31300 1 . GLN 15 15 31300 1 . LYS 16 16 31300 1 . LEU 17 17 31300 1 . VAL 18 18 31300 1 . PHE 19 19 31300 1 . PHE 20 20 31300 1 . ALA 21 21 31300 1 . GLU 22 22 31300 1 . ASP 23 23 31300 1 . VAL 24 24 31300 1 . GLY 25 25 31300 1 . SER 26 26 31300 1 . ASN 27 27 31300 1 . LYS 28 28 31300 1 . GLY 29 29 31300 1 . ALA 30 30 31300 1 . ILE 31 31 31300 1 . ILE 32 32 31300 1 . GLY 33 33 31300 1 . LEU 34 34 31300 1 . MET 35 35 31300 1 . VAL 36 36 31300 1 . GLY 37 37 31300 1 . GLY 38 38 31300 1 . VAL 39 39 31300 1 . VAL 40 40 31300 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 31300 _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' . 31300 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 31300 _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 . . . . . . . . . . 31300 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 31300 _Sample.ID 1 _Sample.Name . _Sample.Type solid _Sample.Sub_type . _Sample.Details '350 uM [U-13C; U-15N] Amyloid-beta 1-40 fibrils, 95% H2O/5% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Amyloid-beta 1-40 fibrils' '[U-13C; U-15N]' . . . . . . 350 . . uM . . . . 31300 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 31300 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 20 . mM 31300 1 pH 7.4 . pH 31300 1 pressure 1 . atm 31300 1 temperature 277 . K 31300 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 31300 _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' . . 31300 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 31300 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 31300 _Software.ID 2 _Software.Type . _Software.Name CYANA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 31300 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 31300 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 31300 _Software.ID 3 _Software.Type . _Software.Name Poky _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Manthey, Tonelli, Clos II, Rahimi, Markley and Lee' . . 31300 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 31300 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 31300 _Software.ID 4 _Software.Type . _Software.Name TALOS-N _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Cornilescu, Delaglio and Bax' . . 31300 4 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 31300 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 31300 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details '3.2 mm MAS probe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 31300 _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 III' . 800 . . . 31300 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 31300 _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 RFDR no . . . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31300 1 2 PDSD no . . . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31300 1 3 PAR no . . . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31300 1 4 ZF-TEDOR no . . . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31300 1 5 PAIN no . . . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31300 1 6 INEPT-TOBSY no . . . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31300 1 7 HETCOR no . . . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31300 1 8 NCACX no . . . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31300 1 9 NCOCX no . . . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31300 1 10 CONCA no . . . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31300 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 31300 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details '13C chemical shifts referenced externally to adamantane, downfield peak at 40.48 ppm' 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 adamantane 'methylene carbons' . . . . ppm 40.48 external direct 1.0 . . . . . 31300 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 31300 _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 RFDR . . . 31300 1 2 PDSD . . . 31300 1 3 PAR . . . 31300 1 4 ZF-TEDOR . . . 31300 1 5 PAIN . . . 31300 1 6 INEPT-TOBSY . . . 31300 1 7 HETCOR . . . 31300 1 8 NCACX . . . 31300 1 9 NCOCX . . . 31300 1 10 CONCA . . . 31300 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 13 173.59 0.009 . 1 . . . . A 2 ALA C . 31300 1 2 . 1 . 1 2 2 ALA CA C 13 52.706 0.198 . 1 . . . . A 2 ALA CA . 31300 1 3 . 1 . 1 2 2 ALA CB C 13 19.108 0.094 . 1 . . . . A 2 ALA CB . 31300 1 4 . 1 . 1 5 5 ARG CA C 13 54.37 0 . 1 . . . . A 5 ARG CA . 31300 1 5 . 1 . 1 5 5 ARG CG C 13 27.46 0.071 . 1 . . . . A 5 ARG CG . 31300 1 6 . 1 . 1 5 5 ARG CD C 13 43.57 0.088 . 1 . . . . A 5 ARG CD . 31300 1 7 . 1 . 1 5 5 ARG CZ C 13 159.39 0.117 . 1 . . . . A 5 ARG CZ . 31300 1 8 . 1 . 1 5 5 ARG NE N 15 87.49 0.132 . 1 . . . . A 5 ARG NE . 31300 1 9 . 1 . 1 5 5 ARG NH1 N 15 74.624 0.025 . . . . . . A 5 ARG NH1 . 31300 1 10 . 1 . 1 8 8 SER CA C 13 58.872 0.089 . 1 . . . . A 8 SER CA . 31300 1 11 . 1 . 1 8 8 SER CB C 13 63.207 0.278 . 1 . . . . A 8 SER CB . 31300 1 12 . 1 . 1 8 8 SER N N 15 116.84 0 . 1 . . . . A 8 SER N . 31300 1 13 . 1 . 1 9 9 GLY CA C 13 44.209 0.109 . 1 . . . . A 9 GLY CA . 31300 1 14 . 1 . 1 10 10 TYR CB C 13 35.804 0.089 . 1 . . . . A 10 TYR CB . 31300 1 15 . 1 . 1 10 10 TYR CG C 13 128.18 0.098 . 1 . . . . A 10 TYR CG . 31300 1 16 . 1 . 1 10 10 TYR CD1 C 13 132.69 0.105 . . . . . . A 10 TYR CD1 . 31300 1 17 . 1 . 1 10 10 TYR CD2 C 13 132.95 0.176 . . . . . . A 10 TYR CD2 . 31300 1 18 . 1 . 1 10 10 TYR CE1 C 13 118 0.159 . . . . . . A 10 TYR CE1 . 31300 1 19 . 1 . 1 10 10 TYR CE2 C 13 119.22 0.108 . . . . . . A 10 TYR CE2 . 31300 1 20 . 1 . 1 10 10 TYR CZ C 13 156.75 0.137 . 1 . . . . A 10 TYR CZ . 31300 1 21 . 1 . 1 10 10 TYR N N 15 129.26 0 . 1 . . . . A 10 TYR N . 31300 1 22 . 1 . 1 11 11 GLU C C 13 174.08 0.029 . 1 . . . . A 11 GLU C . 31300 1 23 . 1 . 1 11 11 GLU CA C 13 54.363 0.105 . 1 . . . . A 11 GLU CA . 31300 1 24 . 1 . 1 11 11 GLU CB C 13 32.01 0.149 . 1 . . . . A 11 GLU CB . 31300 1 25 . 1 . 1 11 11 GLU CG C 13 35.742 0.124 . 1 . . . . A 11 GLU CG . 31300 1 26 . 1 . 1 11 11 GLU CD C 13 182.15 0.124 . 1 . . . . A 11 GLU CD . 31300 1 27 . 1 . 1 11 11 GLU N N 15 135.93 0.168 . 1 . . . . A 11 GLU N . 31300 1 28 . 1 . 1 12 12 VAL CA C 13 61.032 0.176 . 1 . . . . A 12 VAL CA . 31300 1 29 . 1 . 1 12 12 VAL CB C 13 34.818 0.328 . 1 . . . . A 12 VAL CB . 31300 1 30 . 1 . 1 12 12 VAL CG1 C 13 23.445 0.109 . . . . . . A 12 VAL CG1 . 31300 1 31 . 1 . 1 12 12 VAL CG2 C 13 21.023 0.12 . . . . . . A 12 VAL CG2 . 31300 1 32 . 1 . 1 13 13 HIS HE1 H 1 7.802 0 . 1 . . . . A 13 HIS HE1 . 31300 1 33 . 1 . 1 13 13 HIS C C 13 173.2 0.255 . 1 . . . . A 13 HIS C . 31300 1 34 . 1 . 1 13 13 HIS CA C 13 54.087 0.118 . 1 . . . . A 13 HIS CA . 31300 1 35 . 1 . 1 13 13 HIS CB C 13 30.603 0.218 . 1 . . . . A 13 HIS CB . 31300 1 36 . 1 . 1 13 13 HIS CG C 13 133.5 0.18 . 1 . . . . A 13 HIS CG . 31300 1 37 . 1 . 1 13 13 HIS CD2 C 13 117.39 0.132 . 1 . . . . A 13 HIS CD2 . 31300 1 38 . 1 . 1 13 13 HIS CE1 C 13 135.76 0.079 . 1 . . . . A 13 HIS CE1 . 31300 1 39 . 1 . 1 13 13 HIS N N 15 129.62 0.186 . 1 . . . . A 13 HIS N . 31300 1 40 . 1 . 1 13 13 HIS NE2 N 15 179.83 0.41 . 1 . . . . A 13 HIS NE2 . 31300 1 41 . 1 . 1 15 15 GLN CA C 13 54.217 0.093 . 1 . . . . A 15 GLN CA . 31300 1 42 . 1 . 1 15 15 GLN CB C 13 35.298 0.353 . 1 . . . . A 15 GLN CB . 31300 1 43 . 1 . 1 15 15 GLN CG C 13 36.027 0.122 . 1 . . . . A 15 GLN CG . 31300 1 44 . 1 . 1 15 15 GLN CD C 13 176.16 0.078 . 1 . . . . A 15 GLN CD . 31300 1 45 . 1 . 1 15 15 GLN NE2 N 15 114.25 0.13 . 1 . . . . A 15 GLN NE2 . 31300 1 46 . 1 . 1 16 16 LYS C C 13 173.46 0.077 . 1 . . . . A 16 LYS C . 31300 1 47 . 1 . 1 16 16 LYS CA C 13 57.371 0.145 . 1 . . . . A 16 LYS CA . 31300 1 48 . 1 . 1 16 16 LYS CB C 13 36.171 0.276 . 1 . . . . A 16 LYS CB . 31300 1 49 . 1 . 1 16 16 LYS CG C 13 25.658 0.328 . 1 . . . . A 16 LYS CG . 31300 1 50 . 1 . 1 16 16 LYS CD C 13 29.702 0.112 . 1 . . . . A 16 LYS CD . 31300 1 51 . 1 . 1 16 16 LYS CE C 13 42.152 0.132 . 1 . . . . A 16 LYS CE . 31300 1 52 . 1 . 1 16 16 LYS NZ N 15 36.461 0.015 . 1 . . . . A 16 LYS NZ . 31300 1 53 . 1 . 1 17 17 LEU C C 13 175.65 0.119 . 1 . . . . A 17 LEU C . 31300 1 54 . 1 . 1 17 17 LEU CA C 13 54.909 0.117 . 1 . . . . A 17 LEU CA . 31300 1 55 . 1 . 1 17 17 LEU CB C 13 46.313 0.092 . 1 . . . . A 17 LEU CB . 31300 1 56 . 1 . 1 17 17 LEU CG C 13 31.418 0.127 . 1 . . . . A 17 LEU CG . 31300 1 57 . 1 . 1 17 17 LEU CD1 C 13 27.633 0.095 . . . . . . A 17 LEU CD1 . 31300 1 58 . 1 . 1 17 17 LEU CD2 C 13 23.523 0.255 . . . . . . A 17 LEU CD2 . 31300 1 59 . 1 . 1 17 17 LEU N N 15 131.5 0.212 . 1 . . . . A 17 LEU N . 31300 1 60 . 1 . 1 18 18 VAL C C 13 172.32 0.157 . 1 . . . . A 18 VAL C . 31300 1 61 . 1 . 1 18 18 VAL CA C 13 60.165 0.144 . 1 . . . . A 18 VAL CA . 31300 1 62 . 1 . 1 18 18 VAL CB C 13 36.039 0.091 . 1 . . . . A 18 VAL CB . 31300 1 63 . 1 . 1 18 18 VAL CG1 C 13 21.451 0.321 . . . . . . A 18 VAL CG1 . 31300 1 64 . 1 . 1 18 18 VAL CG2 C 13 20.994 0.158 . . . . . . A 18 VAL CG2 . 31300 1 65 . 1 . 1 18 18 VAL N N 15 122.24 0.259 . 1 . . . . A 18 VAL N . 31300 1 66 . 1 . 1 19 19 PHE HD1 H 1 6.649 0 . . . . . . A 19 PHE HD1 . 31300 1 67 . 1 . 1 19 19 PHE C C 13 172.78 0.177 . 1 . . . . A 19 PHE C . 31300 1 68 . 1 . 1 19 19 PHE CA C 13 56.988 0.601 . 1 . . . . A 19 PHE CA . 31300 1 69 . 1 . 1 19 19 PHE CB C 13 43.156 0.234 . 1 . . . . A 19 PHE CB . 31300 1 70 . 1 . 1 19 19 PHE CG C 13 138 0.511 . 1 . . . . A 19 PHE CG . 31300 1 71 . 1 . 1 19 19 PHE CD1 C 13 132.03 0.008 . 3 . . . . A 19 PHE CD1 . 31300 1 72 . 1 . 1 19 19 PHE CD2 C 13 132.03 0.008 . 3 . . . . A 19 PHE CD2 . 31300 1 73 . 1 . 1 19 19 PHE CE1 C 13 131.27 0.118 . 3 . . . . A 19 PHE CE1 . 31300 1 74 . 1 . 1 19 19 PHE CE2 C 13 131.27 0.118 . 3 . . . . A 19 PHE CE2 . 31300 1 75 . 1 . 1 19 19 PHE CZ C 13 127.28 0.131 . 1 . . . . A 19 PHE CZ . 31300 1 76 . 1 . 1 19 19 PHE N N 15 133.22 0.205 . 1 . . . . A 19 PHE N . 31300 1 77 . 1 . 1 20 20 PHE HE1 H 1 6.541 0 . . . . . . A 20 PHE HE1 . 31300 1 78 . 1 . 1 20 20 PHE C C 13 172.45 0.076 . 1 . . . . A 20 PHE C . 31300 1 79 . 1 . 1 20 20 PHE CA C 13 56.257 0.234 . 1 . . . . A 20 PHE CA . 31300 1 80 . 1 . 1 20 20 PHE CB C 13 43.495 0.142 . 1 . . . . A 20 PHE CB . 31300 1 81 . 1 . 1 20 20 PHE N N 15 134.64 0.136 . 1 . . . . A 20 PHE N . 31300 1 82 . 1 . 1 22 22 GLU C C 13 175.8 0.076 . 1 . . . . A 22 GLU C . 31300 1 83 . 1 . 1 22 22 GLU CA C 13 54.542 0.084 . 1 . . . . A 22 GLU CA . 31300 1 84 . 1 . 1 22 22 GLU CB C 13 27.012 0.09 . 1 . . . . A 22 GLU CB . 31300 1 85 . 1 . 1 22 22 GLU CG C 13 36.556 0.352 . 1 . . . . A 22 GLU CG . 31300 1 86 . 1 . 1 22 22 GLU CD C 13 182.5 0.134 . 1 . . . . A 22 GLU CD . 31300 1 87 . 1 . 1 22 22 GLU N N 15 120.54 0.129 . 1 . . . . A 22 GLU N . 31300 1 88 . 1 . 1 23 23 ASP C C 13 177.22 0.116 . 1 . . . . A 23 ASP C . 31300 1 89 . 1 . 1 23 23 ASP CA C 13 55.526 0.115 . 1 . . . . A 23 ASP CA . 31300 1 90 . 1 . 1 23 23 ASP CB C 13 40.436 0.079 . 1 . . . . A 23 ASP CB . 31300 1 91 . 1 . 1 23 23 ASP CG C 13 179.5 0.094 . 1 . . . . A 23 ASP CG . 31300 1 92 . 1 . 1 23 23 ASP N N 15 126.92 0.184 . 1 . . . . A 23 ASP N . 31300 1 93 . 1 . 1 24 24 VAL C C 13 174.79 0.113 . 1 . . . . A 24 VAL C . 31300 1 94 . 1 . 1 24 24 VAL CA C 13 60.295 0.105 . 1 . . . . A 24 VAL CA . 31300 1 95 . 1 . 1 24 24 VAL CB C 13 32.725 0.106 . 1 . . . . A 24 VAL CB . 31300 1 96 . 1 . 1 24 24 VAL CG1 C 13 22.952 0.112 . . . . . . A 24 VAL CG1 . 31300 1 97 . 1 . 1 24 24 VAL CG2 C 13 20.026 0.062 . . . . . . A 24 VAL CG2 . 31300 1 98 . 1 . 1 24 24 VAL N N 15 129.95 0.162 . 1 . . . . A 24 VAL N . 31300 1 99 . 1 . 1 25 25 GLY C C 13 173.49 0.088 . 1 . . . . A 25 GLY C . 31300 1 100 . 1 . 1 25 25 GLY CA C 13 45.685 0.109 . 1 . . . . A 25 GLY CA . 31300 1 101 . 1 . 1 25 25 GLY N N 15 114.93 0.202 . 1 . . . . A 25 GLY N . 31300 1 102 . 1 . 1 26 26 SER C C 13 173.6 0.114 . 1 . . . . A 26 SER C . 31300 1 103 . 1 . 1 26 26 SER CA C 13 59.247 0.088 . 1 . . . . A 26 SER CA . 31300 1 104 . 1 . 1 26 26 SER CB C 13 60.763 0.124 . 1 . . . . A 26 SER CB . 31300 1 105 . 1 . 1 26 26 SER N N 15 110.53 0.195 . 1 . . . . A 26 SER N . 31300 1 106 . 1 . 1 27 27 ASN C C 13 174.44 0.12 . 1 . . . . A 27 ASN C . 31300 1 107 . 1 . 1 27 27 ASN CA C 13 53.642 0.144 . 1 . . . . A 27 ASN CA . 31300 1 108 . 1 . 1 27 27 ASN CB C 13 40.305 0.093 . 1 . . . . A 27 ASN CB . 31300 1 109 . 1 . 1 27 27 ASN CG C 13 176.13 0.097 . 1 . . . . A 27 ASN CG . 31300 1 110 . 1 . 1 27 27 ASN N N 15 120.7 0.165 . 1 . . . . A 27 ASN N . 31300 1 111 . 1 . 1 27 27 ASN ND2 N 15 114.4 0.207 . 1 . . . . A 27 ASN ND2 . 31300 1 112 . 1 . 1 28 28 LYS HG2 H 1 1.225 0 . . . . . . A 28 LYS HG2 . 31300 1 113 . 1 . 1 28 28 LYS HG3 H 1 0.911 0 . . . . . . A 28 LYS HG3 . 31300 1 114 . 1 . 1 28 28 LYS HE2 H 1 2.558 0.009 . . . . . . A 28 LYS HE2 . 31300 1 115 . 1 . 1 28 28 LYS C C 13 176.1 0.098 . 1 . . . . A 28 LYS C . 31300 1 116 . 1 . 1 28 28 LYS CA C 13 54.36 0.084 . 1 . . . . A 28 LYS CA . 31300 1 117 . 1 . 1 28 28 LYS CB C 13 35.384 0.139 . 1 . . . . A 28 LYS CB . 31300 1 118 . 1 . 1 28 28 LYS CG C 13 25.306 0.306 . 1 . . . . A 28 LYS CG . 31300 1 119 . 1 . 1 28 28 LYS CD C 13 29.783 0.17 . 1 . . . . A 28 LYS CD . 31300 1 120 . 1 . 1 28 28 LYS CE C 13 42.213 0.134 . 1 . . . . A 28 LYS CE . 31300 1 121 . 1 . 1 28 28 LYS N N 15 125.99 0.12 . 1 . . . . A 28 LYS N . 31300 1 122 . 1 . 1 28 28 LYS NZ N 15 35.405 0.078 . 1 . . . . A 28 LYS NZ . 31300 1 123 . 1 . 1 30 30 ALA C C 13 176.44 0.132 . 1 . . . . A 30 ALA C . 31300 1 124 . 1 . 1 30 30 ALA CA C 13 49.696 0.12 . 1 . . . . A 30 ALA CA . 31300 1 125 . 1 . 1 30 30 ALA CB C 13 22.469 0.123 . 1 . . . . A 30 ALA CB . 31300 1 126 . 1 . 1 30 30 ALA N N 15 127.78 0.202 . 1 . . . . A 30 ALA N . 31300 1 127 . 1 . 1 31 31 ILE C C 13 174.28 0.123 . 1 . . . . A 31 ILE C . 31300 1 128 . 1 . 1 31 31 ILE CA C 13 60.005 0.086 . 1 . . . . A 31 ILE CA . 31300 1 129 . 1 . 1 31 31 ILE CB C 13 40.368 0.077 . 1 . . . . A 31 ILE CB . 31300 1 130 . 1 . 1 31 31 ILE CG1 C 13 27.081 0.08 . 1 . . . . A 31 ILE CG1 . 31300 1 131 . 1 . 1 31 31 ILE CG2 C 13 17.613 0.092 . 1 . . . . A 31 ILE CG2 . 31300 1 132 . 1 . 1 31 31 ILE CD1 C 13 13.409 0.064 . 1 . . . . A 31 ILE CD1 . 31300 1 133 . 1 . 1 31 31 ILE N N 15 123.75 0.106 . 1 . . . . A 31 ILE N . 31300 1 134 . 1 . 1 32 32 ILE C C 13 174.98 0.089 . 1 . . . . A 32 ILE C . 31300 1 135 . 1 . 1 32 32 ILE CA C 13 58.341 0.082 . 1 . . . . A 32 ILE CA . 31300 1 136 . 1 . 1 32 32 ILE CB C 13 41.68 0.12 . 1 . . . . A 32 ILE CB . 31300 1 137 . 1 . 1 32 32 ILE CG1 C 13 27.249 0.081 . 1 . . . . A 32 ILE CG1 . 31300 1 138 . 1 . 1 32 32 ILE CG2 C 13 17.387 0.08 . 1 . . . . A 32 ILE CG2 . 31300 1 139 . 1 . 1 32 32 ILE CD1 C 13 14.695 0.419 . 1 . . . . A 32 ILE CD1 . 31300 1 140 . 1 . 1 32 32 ILE N N 15 130.46 0.149 . 1 . . . . A 32 ILE N . 31300 1 141 . 1 . 1 33 33 GLY C C 13 173.1 0.166 . 1 . . . . A 33 GLY C . 31300 1 142 . 1 . 1 33 33 GLY CA C 13 48.418 0.12 . 1 . . . . A 33 GLY CA . 31300 1 143 . 1 . 1 33 33 GLY N N 15 119.05 0.143 . 1 . . . . A 33 GLY N . 31300 1 144 . 1 . 1 34 34 LEU C C 13 174.66 0.128 . 1 . . . . A 34 LEU C . 31300 1 145 . 1 . 1 34 34 LEU CA C 13 54.577 0.111 . 1 . . . . A 34 LEU CA . 31300 1 146 . 1 . 1 34 34 LEU CB C 13 42.377 0.129 . 1 . . . . A 34 LEU CB . 31300 1 147 . 1 . 1 34 34 LEU CG C 13 28.658 0.107 . 1 . . . . A 34 LEU CG . 31300 1 148 . 1 . 1 34 34 LEU CD1 C 13 27.996 0.103 . . . . . . A 34 LEU CD1 . 31300 1 149 . 1 . 1 34 34 LEU CD2 C 13 23.3 0.091 . . . . . . A 34 LEU CD2 . 31300 1 150 . 1 . 1 34 34 LEU N N 15 126.06 0.101 . 1 . . . . A 34 LEU N . 31300 1 151 . 1 . 1 35 35 MET C C 13 173.4 0.097 . 1 . . . . A 35 MET C . 31300 1 152 . 1 . 1 35 35 MET CA C 13 54.078 0.097 . 1 . . . . A 35 MET CA . 31300 1 153 . 1 . 1 35 35 MET CB C 13 38.555 0.12 . 1 . . . . A 35 MET CB . 31300 1 154 . 1 . 1 35 35 MET CG C 13 30.579 0.09 . 1 . . . . A 35 MET CG . 31300 1 155 . 1 . 1 35 35 MET CE C 13 17.325 0.059 . 1 . . . . A 35 MET CE . 31300 1 156 . 1 . 1 35 35 MET N N 15 128.32 0.129 . 1 . . . . A 35 MET N . 31300 1 157 . 1 . 1 36 36 VAL C C 13 175.85 0.14 . 1 . . . . A 36 VAL C . 31300 1 158 . 1 . 1 36 36 VAL CA C 13 59.164 0.07 . 1 . . . . A 36 VAL CA . 31300 1 159 . 1 . 1 36 36 VAL CB C 13 34.947 0.1 . 1 . . . . A 36 VAL CB . 31300 1 160 . 1 . 1 36 36 VAL CG1 C 13 19.459 0.076 . . . . . . A 36 VAL CG1 . 31300 1 161 . 1 . 1 36 36 VAL N N 15 125.09 0.111 . 1 . . . . A 36 VAL N . 31300 1 162 . 1 . 1 37 37 GLY C C 13 173.34 0.213 . 1 . . . . A 37 GLY C . 31300 1 163 . 1 . 1 37 37 GLY CA C 13 48.693 0.124 . 1 . . . . A 37 GLY CA . 31300 1 164 . 1 . 1 37 37 GLY N N 15 117.89 0.173 . 1 . . . . A 37 GLY N . 31300 1 165 . 1 . 1 38 38 GLY C C 13 172.17 0.127 . 1 . . . . A 38 GLY C . 31300 1 166 . 1 . 1 38 38 GLY CA C 13 47.927 0.148 . 1 . . . . A 38 GLY CA . 31300 1 167 . 1 . 1 38 38 GLY N N 15 121.15 0.176 . 1 . . . . A 38 GLY N . 31300 1 168 . 1 . 1 39 39 VAL C C 13 173.42 0.102 . 1 . . . . A 39 VAL C . 31300 1 169 . 1 . 1 39 39 VAL CA C 13 61.057 0.102 . 1 . . . . A 39 VAL CA . 31300 1 170 . 1 . 1 39 39 VAL CB C 13 34.285 0.083 . 1 . . . . A 39 VAL CB . 31300 1 171 . 1 . 1 39 39 VAL CG1 C 13 20.576 0.087 . . . . . . A 39 VAL CG1 . 31300 1 172 . 1 . 1 39 39 VAL CG2 C 13 19.368 0.111 . . . . . . A 39 VAL CG2 . 31300 1 173 . 1 . 1 39 39 VAL N N 15 128.27 0.144 . 1 . . . . A 39 VAL N . 31300 1 174 . 1 . 1 40 40 VAL C C 13 180.27 0.107 . 1 . . . . A 40 VAL C . 31300 1 175 . 1 . 1 40 40 VAL CA C 13 61.293 0.115 . 1 . . . . A 40 VAL CA . 31300 1 176 . 1 . 1 40 40 VAL CB C 13 34.367 0.118 . 1 . . . . A 40 VAL CB . 31300 1 177 . 1 . 1 40 40 VAL CG1 C 13 23.422 0.085 . . . . . . A 40 VAL CG1 . 31300 1 178 . 1 . 1 40 40 VAL N N 15 135.44 0.281 . 1 . . . . A 40 VAL N . 31300 1 stop_ save_