data_51322 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51322 _Entry.Title ; Sequence-specific Backbone Resonance Assignments of Human Amyloid-beta(1-42) at pH 7.0 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2022-02-10 _Entry.Accession_date 2022-02-10 _Entry.Last_release_date 2022-02-10 _Entry.Original_release_date 2022-02-10 _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 solution _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 Nina Becker . . . 0000-0002-6617-2775 51322 2 Luis Gardon . . . 0000-0003-0871-6487 51322 3 Lothar Gremer . . . 0000-0001-7065-5027 51322 4 Dieter Willbold . . . 0000-0002-0065-7366 51322 5 Henrike Heise . . . 0000-0002-9081-3894 51322 6 Philipp Neudecker . . . 0000-0002-0557-966X 51322 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Institut fuer Physikalische Biologie, Heinrich-Heine-Universitaet Duesseldorf' . 51322 2 . 'IBI-7 (Strukturbiochemie), Forschungszentrum Juelich' . 51322 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51322 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 137 51322 '15N chemical shifts' 41 51322 '1H chemical shifts' 43 51322 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 . . 2023-05-10 . original BMRB . 51322 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 17794 'Backbone chemical shift assignments for Ab42 with Met35 in its reduced state' 51322 BMRB 51321 'Sequence-specific Backbone Resonance Assignments of Human Amyloid-beta(1-42) in 28% Acetonitrile at pH 2.0' 51322 BMRB 51323 'Sequence-specific Backbone Resonance Assignments of Human Amyloid-beta(1-42) at pH 2.0' 51322 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51322 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 36653015 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Atomic Resolution Insights into pH Shift Induced Deprotonation Events in LS-Shaped Ab(1-42) Amyloid Fibrils ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Am. Chem. Soc.' _Citation.Journal_name_full 'Journal of the American Chemical Society' _Citation.Journal_volume 145 _Citation.Journal_issue 4 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1520-5126 _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 2161 _Citation.Page_last 2169 _Citation.Year 2023 _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 Nina Becker . . . . 51322 1 2 Benedikt Frieg . . . . 51322 1 3 Lothar Gremer . . . . 51322 1 4 Tatsiana Kupreichyk . . . . 51322 1 5 Daniel Scholzel . . . . 51322 1 6 Patrick Meckelburg . G. . . 51322 1 7 Philipp Neudecker . . . . 51322 1 8 Dieter Willbold . . . . 51322 1 9 Holger Gohlke . . . . 51322 1 10 Henrike Heise . . . . 51322 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51322 _Assembly.ID 1 _Assembly.Name Abeta(1-42) _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 4514.1 _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 Abeta(1-42) 1 $entity_1 . . yes 'intrinsically disordered' no no . . . 51322 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51322 _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 . _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 no _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 1 _Entity.Fragment 'Amyloid-beta protein 42 (672-713)' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 4514.1 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes UNP P05067 . APP . . . . . . . . . . . . . . 51322 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . ASP . 51322 1 2 . ALA . 51322 1 3 . GLU . 51322 1 4 . PHE . 51322 1 5 . ARG . 51322 1 6 . HIS . 51322 1 7 . ASP . 51322 1 8 . SER . 51322 1 9 . GLY . 51322 1 10 . TYR . 51322 1 11 . GLU . 51322 1 12 . VAL . 51322 1 13 . HIS . 51322 1 14 . HIS . 51322 1 15 . GLN . 51322 1 16 . LYS . 51322 1 17 . LEU . 51322 1 18 . VAL . 51322 1 19 . PHE . 51322 1 20 . PHE . 51322 1 21 . ALA . 51322 1 22 . GLU . 51322 1 23 . ASP . 51322 1 24 . VAL . 51322 1 25 . GLY . 51322 1 26 . SER . 51322 1 27 . ASN . 51322 1 28 . LYS . 51322 1 29 . GLY . 51322 1 30 . ALA . 51322 1 31 . ILE . 51322 1 32 . ILE . 51322 1 33 . GLY . 51322 1 34 . LEU . 51322 1 35 . MET . 51322 1 36 . VAL . 51322 1 37 . GLY . 51322 1 38 . GLY . 51322 1 39 . VAL . 51322 1 40 . VAL . 51322 1 41 . ILE . 51322 1 42 . ALA . 51322 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 51322 1 . ALA 2 2 51322 1 . GLU 3 3 51322 1 . PHE 4 4 51322 1 . ARG 5 5 51322 1 . HIS 6 6 51322 1 . ASP 7 7 51322 1 . SER 8 8 51322 1 . GLY 9 9 51322 1 . TYR 10 10 51322 1 . GLU 11 11 51322 1 . VAL 12 12 51322 1 . HIS 13 13 51322 1 . HIS 14 14 51322 1 . GLN 15 15 51322 1 . LYS 16 16 51322 1 . LEU 17 17 51322 1 . VAL 18 18 51322 1 . PHE 19 19 51322 1 . PHE 20 20 51322 1 . ALA 21 21 51322 1 . GLU 22 22 51322 1 . ASP 23 23 51322 1 . VAL 24 24 51322 1 . GLY 25 25 51322 1 . SER 26 26 51322 1 . ASN 27 27 51322 1 . LYS 28 28 51322 1 . GLY 29 29 51322 1 . ALA 30 30 51322 1 . ILE 31 31 51322 1 . ILE 32 32 51322 1 . GLY 33 33 51322 1 . LEU 34 34 51322 1 . MET 35 35 51322 1 . VAL 36 36 51322 1 . GLY 37 37 51322 1 . GLY 38 38 51322 1 . VAL 39 39 51322 1 . VAL 40 40 51322 1 . ILE 41 41 51322 1 . ALA 42 42 51322 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 51322 _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 . 51322 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 51322 _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' . . . Escherichia coli BL21(DE3) . . plasmid . . pET302/NT-His . . . 51322 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51322 _Sample.ID 1 _Sample.Name sample_13C15N_pH7 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '92% H2O/8% 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 Abeta(1-42) '[U-13C; U-15N]' . . 1 $entity_1 . . 73 . . uM . . . . 51322 1 2 citrate 'natural abundance' . . . . . . 8.8 . . mM . . . . 51322 1 3 'sodium phosphate' 'natural abundance' . . . . . . 82.4 . . mM . . . . 51322 1 4 H2O 'natural abundance' . . . . . . 92.0 . . '% v/v' . . . . 51322 1 5 D2O 'natural abundance' . . . . . . 8 . . '% v/v' . . . . 51322 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 51322 _Sample.ID 2 _Sample.Name sample_13C15N_Tris_pH7 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 2 _Sample.Solvent_system '90% H2O/10% 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 Abeta(1-42) '[U-13C; U-15N]' . . 1 $entity_1 . . 95 . . uM . . . . 51322 2 2 Tris/HCl 'natural abundance' . . . . . . 30 . . mM . . . . 51322 2 3 H2O 'natural abundance' . . . . . . 90 . . '% v/v' . . . . 51322 2 4 D2O 'natural abundance' . . . . . . 10 . . '% v/v' . . . . 51322 2 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 51322 _Sample_condition_list.ID 1 _Sample_condition_list.Name sample_conditions_pH7 _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' 91 . mM 51322 1 pH 7.0 . pH 51322 1 pressure 1 . atm 51322 1 temperature 278.15 . K 51322 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 51322 _Sample_condition_list.ID 2 _Sample_condition_list.Name sample_conditions_Tris_pH7 _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' 30 . mM 51322 2 pH 7.2 . pH 51322 2 pressure 1 . atm 51322 2 temperature 278.15 . K 51322 2 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51322 _Software.ID 1 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 51322 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 51322 _Software.ID 2 _Software.Type . _Software.Name NMRViewJ _Software.Version 8.0.3 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 51322 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 51322 _Software.ID 3 _Software.Type . _Software.Name CcpNMR _Software.Version 2.4 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 51322 3 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 51322 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name spectrometer_B600 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III HD' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 51322 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name spectrometer_B800 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III HD' _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 51322 _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 '2D 1H-15N HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51322 1 2 '3D BEST-TROSY-HNCO' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51322 1 3 '3D BEST-TROSY-HNCACB' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51322 1 4 '2D 13C-13C TOCSY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51322 1 5 '2D 13C-13C TOCSY' no no no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51322 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 51322 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name chemical_shift_reference_1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 51322 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 external direct 1.000000000 . . . . . 51322 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 51322 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 51322 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.02 _Assigned_chem_shift_list.Chem_shift_13C_err 0.2 _Assigned_chem_shift_list.Chem_shift_15N_err 0.1 _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 51322 1 2 '3D BEST-TROSY-HNCO' . . . 51322 1 3 '3D BEST-TROSY-HNCACB' . . . 51322 1 4 '2D 13C-13C TOCSY' . . . 51322 1 5 '2D 13C-13C TOCSY' . . . 51322 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 1 $software_1 . . 51322 1 2 $software_2 . . 51322 1 3 $software_3 . . 51322 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 13 177.4530 0.2 . 1 . . . . . 2 ALA C . 51322 1 2 . 1 . 1 2 2 ALA CA C 13 52.6400 0.2 . 1 . . . . . 2 ALA CA . 51322 1 3 . 1 . 1 2 2 ALA CB C 13 19.0810 0.2 . 1 . . . . . 2 ALA CB . 51322 1 4 . 1 . 1 3 3 GLU H H 1 8.5450 0.02 . 1 . . . . . 3 GLU H . 51322 1 5 . 1 . 1 3 3 GLU C C 13 176.1700 0.2 . 1 . . . . . 3 GLU C . 51322 1 6 . 1 . 1 3 3 GLU CA C 13 56.6520 0.2 . 1 . . . . . 3 GLU CA . 51322 1 7 . 1 . 1 3 3 GLU CB C 13 30.3540 0.2 . 1 . . . . . 3 GLU CB . 51322 1 8 . 1 . 1 3 3 GLU N N 15 120.6180 0.1 . 1 . . . . . 3 GLU N . 51322 1 9 . 1 . 1 4 4 PHE H H 1 8.3990 0.02 . 1 . . . . . 4 PHE H . 51322 1 10 . 1 . 1 4 4 PHE C C 13 175.3910 0.2 . 1 . . . . . 4 PHE C . 51322 1 11 . 1 . 1 4 4 PHE CA C 13 57.6690 0.2 . 1 . . . . . 4 PHE CA . 51322 1 12 . 1 . 1 4 4 PHE CB C 13 39.5510 0.2 . 1 . . . . . 4 PHE CB . 51322 1 13 . 1 . 1 4 4 PHE N N 15 121.8510 0.1 . 1 . . . . . 4 PHE N . 51322 1 14 . 1 . 1 5 5 ARG H H 1 8.2560 0.02 . 1 . . . . . 5 ARG H . 51322 1 15 . 1 . 1 5 5 ARG HE H 1 7.4200 0.02 . 1 . . . . . 5 ARG HE . 51322 1 16 . 1 . 1 5 5 ARG CA C 13 55.5740 0.2 . 1 . . . . . 5 ARG CA . 51322 1 17 . 1 . 1 5 5 ARG CB C 13 31.0910 0.2 . 1 . . . . . 5 ARG CB . 51322 1 18 . 1 . 1 5 5 ARG CG C 13 26.9720 0.2 . 1 . . . . . 5 ARG CG . 51322 1 19 . 1 . 1 5 5 ARG CD C 13 43.1770 0.2 . 1 . . . . . 5 ARG CD . 51322 1 20 . 1 . 1 5 5 ARG CZ C 13 159.4450 0.2 . 1 . . . . . 5 ARG CZ . 51322 1 21 . 1 . 1 5 5 ARG N N 15 123.7520 0.1 . 1 . . . . . 5 ARG N . 51322 1 22 . 1 . 1 5 5 ARG NE N 15 84.5060 0.1 . 1 . . . . . 5 ARG NE . 51322 1 23 . 1 . 1 6 6 HIS C C 13 174.9330 0.2 . 1 . . . . . 6 HIS C . 51322 1 24 . 1 . 1 6 6 HIS CA C 13 56.2460 0.2 . 1 . . . . . 6 HIS CA . 51322 1 25 . 1 . 1 7 7 ASP H H 1 8.4820 0.02 . 1 . . . . . 7 ASP H . 51322 1 26 . 1 . 1 7 7 ASP C C 13 176.4310 0.2 . 1 . . . . . 7 ASP C . 51322 1 27 . 1 . 1 7 7 ASP CA C 13 54.0560 0.2 . 1 . . . . . 7 ASP CA . 51322 1 28 . 1 . 1 7 7 ASP CB C 13 41.1190 0.2 . 1 . . . . . 7 ASP CB . 51322 1 29 . 1 . 1 7 7 ASP N N 15 121.8830 0.1 . 1 . . . . . 7 ASP N . 51322 1 30 . 1 . 1 8 8 SER H H 1 8.5460 0.02 . 1 . . . . . 8 SER H . 51322 1 31 . 1 . 1 8 8 SER C C 13 175.2860 0.2 . 1 . . . . . 8 SER C . 51322 1 32 . 1 . 1 8 8 SER CA C 13 59.0870 0.2 . 1 . . . . . 8 SER CA . 51322 1 33 . 1 . 1 8 8 SER CB C 13 63.6790 0.2 . 1 . . . . . 8 SER CB . 51322 1 34 . 1 . 1 8 8 SER N N 15 116.8510 0.1 . 1 . . . . . 8 SER N . 51322 1 35 . 1 . 1 9 9 GLY H H 1 8.6390 0.02 . 1 . . . . . 9 GLY H . 51322 1 36 . 1 . 1 9 9 GLY C C 13 174.1060 0.2 . 1 . . . . . 9 GLY C . 51322 1 37 . 1 . 1 9 9 GLY CA C 13 45.3430 0.2 . 1 . . . . . 9 GLY CA . 51322 1 38 . 1 . 1 9 9 GLY N N 15 110.9550 0.1 . 1 . . . . . 9 GLY N . 51322 1 39 . 1 . 1 10 10 TYR H H 1 8.0360 0.02 . 1 . . . . . 10 TYR H . 51322 1 40 . 1 . 1 10 10 TYR C C 13 175.8710 0.2 . 1 . . . . . 10 TYR C . 51322 1 41 . 1 . 1 10 10 TYR CA C 13 58.3020 0.2 . 1 . . . . . 10 TYR CA . 51322 1 42 . 1 . 1 10 10 TYR CB C 13 38.8080 0.2 . 1 . . . . . 10 TYR CB . 51322 1 43 . 1 . 1 10 10 TYR N N 15 120.2890 0.1 . 1 . . . . . 10 TYR N . 51322 1 44 . 1 . 1 11 11 GLU H H 1 8.4610 0.02 . 1 . . . . . 11 GLU H . 51322 1 45 . 1 . 1 11 11 GLU C C 13 176.2040 0.2 . 1 . . . . . 11 GLU C . 51322 1 46 . 1 . 1 11 11 GLU CA C 13 56.5320 0.2 . 1 . . . . . 11 GLU CA . 51322 1 47 . 1 . 1 11 11 GLU CB C 13 30.3330 0.2 . 1 . . . . . 11 GLU CB . 51322 1 48 . 1 . 1 11 11 GLU CG C 13 36.1920 0.2 . 1 . . . . . 11 GLU CG . 51322 1 49 . 1 . 1 11 11 GLU N N 15 122.7350 0.1 . 1 . . . . . 11 GLU N . 51322 1 50 . 1 . 1 12 12 VAL H H 1 8.1740 0.02 . 1 . . . . . 12 VAL H . 51322 1 51 . 1 . 1 12 12 VAL C C 13 176.0740 0.2 . 1 . . . . . 12 VAL C . 51322 1 52 . 1 . 1 12 12 VAL CA C 13 62.8050 0.2 . 1 . . . . . 12 VAL CA . 51322 1 53 . 1 . 1 12 12 VAL CB C 13 32.5320 0.2 . 1 . . . . . 12 VAL CB . 51322 1 54 . 1 . 1 12 12 VAL N N 15 121.4290 0.1 . 1 . . . . . 12 VAL N . 51322 1 55 . 1 . 1 13 13 HIS H H 1 8.4470 0.02 . 1 . . . . . 13 HIS H . 51322 1 56 . 1 . 1 13 13 HIS CA C 13 55.8590 0.2 . 1 . . . . . 13 HIS CA . 51322 1 57 . 1 . 1 13 13 HIS CB C 13 30.3120 0.2 . 1 . . . . . 13 HIS CB . 51322 1 58 . 1 . 1 13 13 HIS N N 15 122.5330 0.1 . 1 . . . . . 13 HIS N . 51322 1 59 . 1 . 1 14 14 HIS C C 13 175.0230 0.2 . 1 . . . . . 14 HIS C . 51322 1 60 . 1 . 1 15 15 GLN H H 1 8.5760 0.02 . 1 . . . . . 15 GLN H . 51322 1 61 . 1 . 1 15 15 GLN HE21 H 1 7.6880 0.02 . 2 . . . . . 15 GLN HE21 . 51322 1 62 . 1 . 1 15 15 GLN HE22 H 1 6.9890 0.02 . 2 . . . . . 15 GLN HE22 . 51322 1 63 . 1 . 1 15 15 GLN C C 13 175.7940 0.2 . 1 . . . . . 15 GLN C . 51322 1 64 . 1 . 1 15 15 GLN CA C 13 55.9330 0.2 . 1 . . . . . 15 GLN CA . 51322 1 65 . 1 . 1 15 15 GLN CB C 13 29.7150 0.2 . 1 . . . . . 15 GLN CB . 51322 1 66 . 1 . 1 15 15 GLN N N 15 121.7390 0.1 . 1 . . . . . 15 GLN N . 51322 1 67 . 1 . 1 15 15 GLN NE2 N 15 113.1250 0.1 . 1 . . . . . 15 GLN NE2 . 51322 1 68 . 1 . 1 16 16 LYS H H 1 8.5370 0.02 . 1 . . . . . 16 LYS H . 51322 1 69 . 1 . 1 16 16 LYS C C 13 176.3410 0.2 . 1 . . . . . 16 LYS C . 51322 1 70 . 1 . 1 16 16 LYS CA C 13 56.3990 0.2 . 1 . . . . . 16 LYS CA . 51322 1 71 . 1 . 1 16 16 LYS CB C 13 32.9330 0.2 . 1 . . . . . 16 LYS CB . 51322 1 72 . 1 . 1 16 16 LYS CG C 13 24.8060 0.2 . 1 . . . . . 16 LYS CG . 51322 1 73 . 1 . 1 16 16 LYS CD C 13 29.1150 0.2 . 1 . . . . . 16 LYS CD . 51322 1 74 . 1 . 1 16 16 LYS CE C 13 42.0670 0.2 . 1 . . . . . 16 LYS CE . 51322 1 75 . 1 . 1 16 16 LYS N N 15 123.4900 0.1 . 1 . . . . . 16 LYS N . 51322 1 76 . 1 . 1 17 17 LEU H H 1 8.3860 0.02 . 1 . . . . . 17 LEU H . 51322 1 77 . 1 . 1 17 17 LEU C C 13 176.8540 0.2 . 1 . . . . . 17 LEU C . 51322 1 78 . 1 . 1 17 17 LEU CA C 13 55.0920 0.2 . 1 . . . . . 17 LEU CA . 51322 1 79 . 1 . 1 17 17 LEU CB C 13 42.5050 0.2 . 1 . . . . . 17 LEU CB . 51322 1 80 . 1 . 1 17 17 LEU CG C 13 26.9720 0.2 . 1 . . . . . 17 LEU CG . 51322 1 81 . 1 . 1 17 17 LEU CD1 C 13 23.5190 0.2 . 2 . . . . . 17 LEU CD1 . 51322 1 82 . 1 . 1 17 17 LEU CD2 C 13 24.8210 0.2 . 2 . . . . . 17 LEU CD2 . 51322 1 83 . 1 . 1 17 17 LEU N N 15 124.1870 0.1 . 1 . . . . . 17 LEU N . 51322 1 84 . 1 . 1 18 18 VAL H H 1 8.1180 0.02 . 1 . . . . . 18 VAL H . 51322 1 85 . 1 . 1 18 18 VAL C C 13 175.2230 0.2 . 1 . . . . . 18 VAL C . 51322 1 86 . 1 . 1 18 18 VAL CA C 13 61.9540 0.2 . 1 . . . . . 18 VAL CA . 51322 1 87 . 1 . 1 18 18 VAL CB C 13 33.2150 0.2 . 1 . . . . . 18 VAL CB . 51322 1 88 . 1 . 1 18 18 VAL N N 15 121.8400 0.1 . 1 . . . . . 18 VAL N . 51322 1 89 . 1 . 1 19 19 PHE H H 1 8.3790 0.02 . 1 . . . . . 19 PHE H . 51322 1 90 . 1 . 1 19 19 PHE C C 13 174.8810 0.2 . 1 . . . . . 19 PHE C . 51322 1 91 . 1 . 1 19 19 PHE CA C 13 57.4220 0.2 . 1 . . . . . 19 PHE CA . 51322 1 92 . 1 . 1 19 19 PHE CB C 13 40.1960 0.2 . 1 . . . . . 19 PHE CB . 51322 1 93 . 1 . 1 19 19 PHE N N 15 124.6660 0.1 . 1 . . . . . 19 PHE N . 51322 1 94 . 1 . 1 20 20 PHE H H 1 8.3320 0.02 . 1 . . . . . 20 PHE H . 51322 1 95 . 1 . 1 20 20 PHE C C 13 174.8350 0.2 . 1 . . . . . 20 PHE C . 51322 1 96 . 1 . 1 20 20 PHE CA C 13 57.3430 0.2 . 1 . . . . . 20 PHE CA . 51322 1 97 . 1 . 1 20 20 PHE CB C 13 40.0990 0.2 . 1 . . . . . 20 PHE CB . 51322 1 98 . 1 . 1 20 20 PHE N N 15 123.2500 0.1 . 1 . . . . . 20 PHE N . 51322 1 99 . 1 . 1 21 21 ALA H H 1 8.3500 0.02 . 1 . . . . . 21 ALA H . 51322 1 100 . 1 . 1 21 21 ALA C C 13 177.3720 0.2 . 1 . . . . . 21 ALA C . 51322 1 101 . 1 . 1 21 21 ALA CA C 13 52.3870 0.2 . 1 . . . . . 21 ALA CA . 51322 1 102 . 1 . 1 21 21 ALA CB C 13 19.3680 0.2 . 1 . . . . . 21 ALA CB . 51322 1 103 . 1 . 1 21 21 ALA N N 15 126.3990 0.1 . 1 . . . . . 21 ALA N . 51322 1 104 . 1 . 1 22 22 GLU H H 1 8.4630 0.02 . 1 . . . . . 22 GLU H . 51322 1 105 . 1 . 1 22 22 GLU C C 13 176.2320 0.2 . 1 . . . . . 22 GLU C . 51322 1 106 . 1 . 1 22 22 GLU CA C 13 56.6030 0.2 . 1 . . . . . 22 GLU CA . 51322 1 107 . 1 . 1 22 22 GLU CB C 13 30.3830 0.2 . 1 . . . . . 22 GLU CB . 51322 1 108 . 1 . 1 22 22 GLU N N 15 120.1430 0.1 . 1 . . . . . 22 GLU N . 51322 1 109 . 1 . 1 23 23 ASP H H 1 8.5230 0.02 . 1 . . . . . 23 ASP H . 51322 1 110 . 1 . 1 23 23 ASP C C 13 176.6700 0.2 . 1 . . . . . 23 ASP C . 51322 1 111 . 1 . 1 23 23 ASP CA C 13 54.1350 0.2 . 1 . . . . . 23 ASP CA . 51322 1 112 . 1 . 1 23 23 ASP CB C 13 40.9700 0.2 . 1 . . . . . 23 ASP CB . 51322 1 113 . 1 . 1 23 23 ASP N N 15 121.9200 0.1 . 1 . . . . . 23 ASP N . 51322 1 114 . 1 . 1 24 24 VAL H H 1 8.2560 0.02 . 1 . . . . . 24 VAL H . 51322 1 115 . 1 . 1 24 24 VAL C C 13 177.1660 0.2 . 1 . . . . . 24 VAL C . 51322 1 116 . 1 . 1 24 24 VAL CA C 13 62.7320 0.2 . 1 . . . . . 24 VAL CA . 51322 1 117 . 1 . 1 24 24 VAL CB C 13 32.2550 0.2 . 1 . . . . . 24 VAL CB . 51322 1 118 . 1 . 1 24 24 VAL N N 15 120.8350 0.1 . 1 . . . . . 24 VAL N . 51322 1 119 . 1 . 1 25 25 GLY H H 1 8.6480 0.02 . 1 . . . . . 25 GLY H . 51322 1 120 . 1 . 1 25 25 GLY C C 13 174.5810 0.2 . 1 . . . . . 25 GLY C . 51322 1 121 . 1 . 1 25 25 GLY CA C 13 45.4290 0.2 . 1 . . . . . 25 GLY CA . 51322 1 122 . 1 . 1 25 25 GLY N N 15 111.9650 0.1 . 1 . . . . . 25 GLY N . 51322 1 123 . 1 . 1 26 26 SER H H 1 8.2650 0.02 . 1 . . . . . 26 SER H . 51322 1 124 . 1 . 1 26 26 SER C C 13 174.6000 0.2 . 1 . . . . . 26 SER C . 51322 1 125 . 1 . 1 26 26 SER CA C 13 58.5860 0.2 . 1 . . . . . 26 SER CA . 51322 1 126 . 1 . 1 26 26 SER CB C 13 63.7690 0.2 . 1 . . . . . 26 SER CB . 51322 1 127 . 1 . 1 26 26 SER N N 15 115.7280 0.1 . 1 . . . . . 26 SER N . 51322 1 128 . 1 . 1 27 27 ASN H H 1 8.5960 0.02 . 1 . . . . . 27 ASN H . 51322 1 129 . 1 . 1 27 27 ASN HD21 H 1 7.7400 0.02 . 2 . . . . . 27 ASN HD21 . 51322 1 130 . 1 . 1 27 27 ASN HD22 H 1 7.0200 0.02 . 2 . . . . . 27 ASN HD22 . 51322 1 131 . 1 . 1 27 27 ASN C C 13 175.5590 0.2 . 1 . . . . . 27 ASN C . 51322 1 132 . 1 . 1 27 27 ASN CA C 13 53.3080 0.2 . 1 . . . . . 27 ASN CA . 51322 1 133 . 1 . 1 27 27 ASN CB C 13 38.5090 0.2 . 1 . . . . . 27 ASN CB . 51322 1 134 . 1 . 1 27 27 ASN N N 15 120.7940 0.1 . 1 . . . . . 27 ASN N . 51322 1 135 . 1 . 1 27 27 ASN ND2 N 15 113.3760 0.1 . 1 . . . . . 27 ASN ND2 . 51322 1 136 . 1 . 1 28 28 LYS H H 1 8.4570 0.02 . 1 . . . . . 28 LYS H . 51322 1 137 . 1 . 1 28 28 LYS C C 13 177.3150 0.2 . 1 . . . . . 28 LYS C . 51322 1 138 . 1 . 1 28 28 LYS CA C 13 56.7490 0.2 . 1 . . . . . 28 LYS CA . 51322 1 139 . 1 . 1 28 28 LYS CB C 13 32.5490 0.2 . 1 . . . . . 28 LYS CB . 51322 1 140 . 1 . 1 28 28 LYS CG C 13 24.7690 0.2 . 1 . . . . . 28 LYS CG . 51322 1 141 . 1 . 1 28 28 LYS CD C 13 29.0330 0.2 . 1 . . . . . 28 LYS CD . 51322 1 142 . 1 . 1 28 28 LYS CE C 13 42.0810 0.2 . 1 . . . . . 28 LYS CE . 51322 1 143 . 1 . 1 28 28 LYS N N 15 121.8980 0.1 . 1 . . . . . 28 LYS N . 51322 1 144 . 1 . 1 29 29 GLY H H 1 8.5270 0.02 . 1 . . . . . 29 GLY H . 51322 1 145 . 1 . 1 29 29 GLY C C 13 173.8270 0.2 . 1 . . . . . 29 GLY C . 51322 1 146 . 1 . 1 29 29 GLY CA C 13 45.1360 0.2 . 1 . . . . . 29 GLY CA . 51322 1 147 . 1 . 1 29 29 GLY N N 15 109.7770 0.1 . 1 . . . . . 29 GLY N . 51322 1 148 . 1 . 1 30 30 ALA H H 1 8.1240 0.02 . 1 . . . . . 30 ALA H . 51322 1 149 . 1 . 1 30 30 ALA C C 13 177.7340 0.2 . 1 . . . . . 30 ALA C . 51322 1 150 . 1 . 1 30 30 ALA CA C 13 52.4520 0.2 . 1 . . . . . 30 ALA CA . 51322 1 151 . 1 . 1 30 30 ALA CB C 13 19.2790 0.2 . 1 . . . . . 30 ALA CB . 51322 1 152 . 1 . 1 30 30 ALA N N 15 123.7050 0.1 . 1 . . . . . 30 ALA N . 51322 1 153 . 1 . 1 31 31 ILE H H 1 8.2810 0.02 . 1 . . . . . 31 ILE H . 51322 1 154 . 1 . 1 31 31 ILE C C 13 176.5060 0.2 . 1 . . . . . 31 ILE C . 51322 1 155 . 1 . 1 31 31 ILE CA C 13 61.0670 0.2 . 1 . . . . . 31 ILE CA . 51322 1 156 . 1 . 1 31 31 ILE CB C 13 38.3980 0.2 . 1 . . . . . 31 ILE CB . 51322 1 157 . 1 . 1 31 31 ILE CG1 C 13 27.2450 0.2 . 1 . . . . . 31 ILE CG1 . 51322 1 158 . 1 . 1 31 31 ILE CG2 C 13 17.4290 0.2 . 1 . . . . . 31 ILE CG2 . 51322 1 159 . 1 . 1 31 31 ILE CD1 C 13 12.6220 0.2 . 1 . . . . . 31 ILE CD1 . 51322 1 160 . 1 . 1 31 31 ILE N N 15 120.9280 0.1 . 1 . . . . . 31 ILE N . 51322 1 161 . 1 . 1 32 32 ILE H H 1 8.4290 0.02 . 1 . . . . . 32 ILE H . 51322 1 162 . 1 . 1 32 32 ILE C C 13 176.7700 0.2 . 1 . . . . . 32 ILE C . 51322 1 163 . 1 . 1 32 32 ILE CA C 13 61.1420 0.2 . 1 . . . . . 32 ILE CA . 51322 1 164 . 1 . 1 32 32 ILE CB C 13 38.5260 0.2 . 1 . . . . . 32 ILE CB . 51322 1 165 . 1 . 1 32 32 ILE CG1 C 13 27.2450 0.2 . 1 . . . . . 32 ILE CG1 . 51322 1 166 . 1 . 1 32 32 ILE CG2 C 13 17.4290 0.2 . 1 . . . . . 32 ILE CG2 . 51322 1 167 . 1 . 1 32 32 ILE CD1 C 13 12.6220 0.2 . 1 . . . . . 32 ILE CD1 . 51322 1 168 . 1 . 1 32 32 ILE N N 15 126.4740 0.1 . 1 . . . . . 32 ILE N . 51322 1 169 . 1 . 1 33 33 GLY H H 1 8.5870 0.02 . 1 . . . . . 33 GLY H . 51322 1 170 . 1 . 1 33 33 GLY C C 13 173.7000 0.2 . 1 . . . . . 33 GLY C . 51322 1 171 . 1 . 1 33 33 GLY CA C 13 45.1230 0.2 . 1 . . . . . 33 GLY CA . 51322 1 172 . 1 . 1 33 33 GLY N N 15 113.2580 0.1 . 1 . . . . . 33 GLY N . 51322 1 173 . 1 . 1 34 34 LEU H H 1 8.1590 0.02 . 1 . . . . . 34 LEU H . 51322 1 174 . 1 . 1 34 34 LEU C C 13 177.0790 0.2 . 1 . . . . . 34 LEU C . 51322 1 175 . 1 . 1 34 34 LEU CA C 13 55.1460 0.2 . 1 . . . . . 34 LEU CA . 51322 1 176 . 1 . 1 34 34 LEU CB C 13 42.6960 0.2 . 1 . . . . . 34 LEU CB . 51322 1 177 . 1 . 1 34 34 LEU CG C 13 26.7670 0.2 . 1 . . . . . 34 LEU CG . 51322 1 178 . 1 . 1 34 34 LEU CD1 C 13 23.7450 0.2 . 2 . . . . . 34 LEU CD1 . 51322 1 179 . 1 . 1 34 34 LEU CD2 C 13 24.7770 0.2 . 2 . . . . . 34 LEU CD2 . 51322 1 180 . 1 . 1 34 34 LEU N N 15 121.9570 0.1 . 1 . . . . . 34 LEU N . 51322 1 181 . 1 . 1 35 35 MET H H 1 8.5320 0.02 . 1 . . . . . 35 MET H . 51322 1 182 . 1 . 1 35 35 MET C C 13 176.2310 0.2 . 1 . . . . . 35 MET C . 51322 1 183 . 1 . 1 35 35 MET CA C 13 55.1470 0.2 . 1 . . . . . 35 MET CA . 51322 1 184 . 1 . 1 35 35 MET CB C 13 33.1360 0.2 . 1 . . . . . 35 MET CB . 51322 1 185 . 1 . 1 35 35 MET CG C 13 31.9910 0.2 . 1 . . . . . 35 MET CG . 51322 1 186 . 1 . 1 35 35 MET N N 15 122.1950 0.1 . 1 . . . . . 35 MET N . 51322 1 187 . 1 . 1 36 36 VAL H H 1 8.4400 0.02 . 1 . . . . . 36 VAL H . 51322 1 188 . 1 . 1 36 36 VAL C C 13 176.9770 0.2 . 1 . . . . . 36 VAL C . 51322 1 189 . 1 . 1 36 36 VAL CA C 13 62.4930 0.2 . 1 . . . . . 36 VAL CA . 51322 1 190 . 1 . 1 36 36 VAL CB C 13 33.1380 0.2 . 1 . . . . . 36 VAL CB . 51322 1 191 . 1 . 1 36 36 VAL N N 15 123.0840 0.1 . 1 . . . . . 36 VAL N . 51322 1 192 . 1 . 1 37 37 GLY H H 1 8.8690 0.02 . 1 . . . . . 37 GLY H . 51322 1 193 . 1 . 1 37 37 GLY C C 13 174.8420 0.2 . 1 . . . . . 37 GLY C . 51322 1 194 . 1 . 1 37 37 GLY CA C 13 45.5780 0.2 . 1 . . . . . 37 GLY CA . 51322 1 195 . 1 . 1 37 37 GLY N N 15 114.6130 0.1 . 1 . . . . . 37 GLY N . 51322 1 196 . 1 . 1 38 38 GLY H H 1 8.4250 0.02 . 1 . . . . . 38 GLY H . 51322 1 197 . 1 . 1 38 38 GLY C C 13 173.7030 0.2 . 1 . . . . . 38 GLY C . 51322 1 198 . 1 . 1 38 38 GLY CA C 13 45.0790 0.2 . 1 . . . . . 38 GLY CA . 51322 1 199 . 1 . 1 38 38 GLY N N 15 108.0520 0.1 . 1 . . . . . 38 GLY N . 51322 1 200 . 1 . 1 39 39 VAL H H 1 8.0110 0.02 . 1 . . . . . 39 VAL H . 51322 1 201 . 1 . 1 39 39 VAL C C 13 175.7550 0.2 . 1 . . . . . 39 VAL C . 51322 1 202 . 1 . 1 39 39 VAL CA C 13 61.9500 0.2 . 1 . . . . . 39 VAL CA . 51322 1 203 . 1 . 1 39 39 VAL CB C 13 33.3200 0.2 . 1 . . . . . 39 VAL CB . 51322 1 204 . 1 . 1 39 39 VAL N N 15 119.9950 0.1 . 1 . . . . . 39 VAL N . 51322 1 205 . 1 . 1 40 40 VAL H H 1 8.5150 0.02 . 1 . . . . . 40 VAL H . 51322 1 206 . 1 . 1 40 40 VAL C C 13 176.1290 0.2 . 1 . . . . . 40 VAL C . 51322 1 207 . 1 . 1 40 40 VAL CA C 13 62.5270 0.2 . 1 . . . . . 40 VAL CA . 51322 1 208 . 1 . 1 40 40 VAL CB C 13 32.7080 0.2 . 1 . . . . . 40 VAL CB . 51322 1 209 . 1 . 1 40 40 VAL N N 15 126.3930 0.1 . 1 . . . . . 40 VAL N . 51322 1 210 . 1 . 1 41 41 ILE H H 1 8.5630 0.02 . 1 . . . . . 41 ILE H . 51322 1 211 . 1 . 1 41 41 ILE C C 13 175.0470 0.2 . 1 . . . . . 41 ILE C . 51322 1 212 . 1 . 1 41 41 ILE CA C 13 60.8310 0.2 . 1 . . . . . 41 ILE CA . 51322 1 213 . 1 . 1 41 41 ILE CB C 13 38.3940 0.2 . 1 . . . . . 41 ILE CB . 51322 1 214 . 1 . 1 41 41 ILE CG1 C 13 27.0780 0.2 . 1 . . . . . 41 ILE CG1 . 51322 1 215 . 1 . 1 41 41 ILE CG2 C 13 17.4380 0.2 . 1 . . . . . 41 ILE CG2 . 51322 1 216 . 1 . 1 41 41 ILE CD1 C 13 12.6810 0.2 . 1 . . . . . 41 ILE CD1 . 51322 1 217 . 1 . 1 41 41 ILE N N 15 127.9340 0.1 . 1 . . . . . 41 ILE N . 51322 1 218 . 1 . 1 42 42 ALA H H 1 8.1460 0.02 . 1 . . . . . 42 ALA H . 51322 1 219 . 1 . 1 42 42 ALA CA C 13 53.8560 0.2 . 1 . . . . . 42 ALA CA . 51322 1 220 . 1 . 1 42 42 ALA CB C 13 20.2440 0.2 . 1 . . . . . 42 ALA CB . 51322 1 221 . 1 . 1 42 42 ALA N N 15 134.8620 0.1 . 1 . . . . . 42 ALA N . 51322 1 stop_ save_