data_52006 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 52006 _Entry.Title ; Assignment of Lipidic amyloid-b (1-40) fibril ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2023-06-20 _Entry.Accession_date 2023-06-20 _Entry.Last_release_date 2023-06-20 _Entry.Original_release_date 2023-06-20 _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 _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID 1 _Entry.Generated_software_label $software_1 _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 Benedikt Frieg . . . 0000-0002-7877-0262 52006 2 Mookyoung Han . . . 0009-0004-8007-5711 52006 3 Karin Giller . . . . 52006 4 Christian Dienemann . . . . 52006 5 Dietmar Riedel . . . . 52006 6 Stefan Becker . . . . 52006 7 Loren Andreas . B. . . 52006 8 Christian Griesinger . . . 0000-0002-1266-4344 52006 9 Gunnar Schroder . F. . 0000-0003-1803-5431 52006 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 52006 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 151 52006 '15N chemical shifts' 39 52006 '1H chemical shifts' 41 52006 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 . . 2024-02-14 . original BMRB . 52006 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 52006 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 38351005 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Cryo-EM structures of lipidic fibrils of amyloid-b (1-40) ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nat. Commun.' _Citation.Journal_name_full 'Nature communications' _Citation.Journal_volume 15 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN 2041-1723 _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 1297 _Citation.Page_last 1297 _Citation.Year 2024 _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 Benedikt Frieg . . . . 52006 1 2 Mookyoung Han . . . . 52006 1 3 Karin Giller . . . . 52006 1 4 Christian Dienemann . . . . 52006 1 5 Dietmar Riedel . . . . 52006 1 6 Stefan Becker . . . . 52006 1 7 Loren Andreas . B. . . 52006 1 8 Christian Griesinger . . . . 52006 1 9 Gunnar Schroeder . F. . . 52006 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 52006 _Assembly.ID 1 _Assembly.Name 'amyloid beta 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 'amyloid beta fibril' 1 $entity_1 . . yes native no no . . . 52006 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 52006 _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 ; _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 40 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not available' _Entity.Src_method . _Entity.Parent_entity_ID 1 _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 . ASP . 52006 1 2 . ALA . 52006 1 3 . GLU . 52006 1 4 . PHE . 52006 1 5 . ARG . 52006 1 6 . HIS . 52006 1 7 . ASP . 52006 1 8 . SER . 52006 1 9 . GLY . 52006 1 10 . TYR . 52006 1 11 . GLU . 52006 1 12 . VAL . 52006 1 13 . HIS . 52006 1 14 . HIS . 52006 1 15 . GLN . 52006 1 16 . LYS . 52006 1 17 . LEU . 52006 1 18 . VAL . 52006 1 19 . PHE . 52006 1 20 . PHE . 52006 1 21 . ALA . 52006 1 22 . GLU . 52006 1 23 . ASP . 52006 1 24 . VAL . 52006 1 25 . GLY . 52006 1 26 . SER . 52006 1 27 . ASN . 52006 1 28 . LYS . 52006 1 29 . GLY . 52006 1 30 . ALA . 52006 1 31 . ILE . 52006 1 32 . ILE . 52006 1 33 . GLY . 52006 1 34 . LEU . 52006 1 35 . MET . 52006 1 36 . VAL . 52006 1 37 . GLY . 52006 1 38 . GLY . 52006 1 39 . VAL . 52006 1 40 . VAL . 52006 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 52006 1 . ALA 2 2 52006 1 . GLU 3 3 52006 1 . PHE 4 4 52006 1 . ARG 5 5 52006 1 . HIS 6 6 52006 1 . ASP 7 7 52006 1 . SER 8 8 52006 1 . GLY 9 9 52006 1 . TYR 10 10 52006 1 . GLU 11 11 52006 1 . VAL 12 12 52006 1 . HIS 13 13 52006 1 . HIS 14 14 52006 1 . GLN 15 15 52006 1 . LYS 16 16 52006 1 . LEU 17 17 52006 1 . VAL 18 18 52006 1 . PHE 19 19 52006 1 . PHE 20 20 52006 1 . ALA 21 21 52006 1 . GLU 22 22 52006 1 . ASP 23 23 52006 1 . VAL 24 24 52006 1 . GLY 25 25 52006 1 . SER 26 26 52006 1 . ASN 27 27 52006 1 . LYS 28 28 52006 1 . GLY 29 29 52006 1 . ALA 30 30 52006 1 . ILE 31 31 52006 1 . ILE 32 32 52006 1 . GLY 33 33 52006 1 . LEU 34 34 52006 1 . MET 35 35 52006 1 . VAL 36 36 52006 1 . GLY 37 37 52006 1 . GLY 38 38 52006 1 . VAL 39 39 52006 1 . VAL 40 40 52006 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 52006 _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 . . . . . . . . . . . . . 52006 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 52006 _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 . . . plasmid . . pET32a . . . 52006 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 52006 _Sample.ID 1 _Sample.Name AB40fibril _Sample.Type 'gel solid' _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system H20 _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 protein (1-40)' '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 10 . . mM . . . . 52006 1 2 'amyloid beta protein (1-40)' '[U-100% 13C]' . . 1 $entity_1 . . 10 . . mM . . . . 52006 1 3 'amyloid beta protein (1-40)' '[U-13C; U-15N; U-2H]' . . 1 $entity_1 . . 10 . . mM . . . . 52006 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 52006 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'Mookyoung Han' _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 6.5 . pH 52006 1 temperature 298 . K 52006 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 52006 _Software.ID 1 _Software.Type . _Software.Name CcpNMR _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 52006 1 'data analysis' . 52006 1 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 52006 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker Avance III 800 MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 52006 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name 'Bruker Avance III 850 MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 850 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 52006 _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 hCANH' yes . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52006 1 2 '3D hcoCAcoNH' yes . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52006 1 3 '3D hCONH' yes . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52006 1 4 '3D hCOcaNH' yes . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52006 1 5 '3D hcaCBcaNH' yes . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 52006 1 6 '3D hcaCBcacoNH' yes . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 52006 1 7 '2D 13C-13C DARR' yes . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 52006 1 8 '15N-(1H) NOE' yes . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52006 1 stop_ loop_ _Experiment_file.Experiment_ID _Experiment_file.Experiment_name _Experiment_file.Name _Experiment_file.Type _Experiment_file.Content _Experiment_file.Directory_path _Experiment_file.Details _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 '3D hCANH' data.zip . 'NMR experiment directory' . . 52006 1 2 '3D hcoCAcoNH' data.zip . 'NMR experiment directory' . . 52006 1 3 '3D hCONH' data.zip . 'NMR experiment directory' . . 52006 1 4 '3D hCOcaNH' data.zip . 'NMR experiment directory' . . 52006 1 5 '3D hcaCBcaNH' data.zip . 'NMR experiment directory' . . 52006 1 6 '3D hcaCBcacoNH' data.zip . 'NMR experiment directory' . . 52006 1 7 '2D 13C-13C DARR' data.zip . 'NMR experiment directory' . . 52006 1 8 '15N-(1H) NOE' data.zip . 'NMR experiment directory' . . 52006 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 52006 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name water _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 carbon' . . . . ppm 0 internal direct 1 . . . . . 52006 1 H 1 water protons . . . . ppm 0 internal direct 1 . . . . . 52006 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 52006 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name Assigned_chemical_shift_list _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 hCANH' . . . 52006 1 2 '3D hcoCAcoNH' . . . 52006 1 3 '3D hCONH' . . . 52006 1 4 '3D hCOcaNH' . . . 52006 1 5 '3D hcaCBcaNH' . . . 52006 1 6 '3D hcaCBcacoNH' . . . 52006 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 . . 52006 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 3 3 GLU H H 1 8.681 . . . . . . . . 3 E HN . 52006 1 2 . 1 . 1 3 3 GLU CA C 13 55.056 . . . . . . . . 3 E CA . 52006 1 3 . 1 . 1 3 3 GLU CB C 13 32.440 . . . . . . . . 3 E CB . 52006 1 4 . 1 . 1 3 3 GLU CG C 13 36.807 . . . . . . . . 3 E CG . 52006 1 5 . 1 . 1 3 3 GLU CD C 13 180.893 . . . . . . . . 3 E CD . 52006 1 6 . 1 . 1 3 3 GLU N N 15 124.198 . . . . . . . . 3 E N . 52006 1 7 . 1 . 1 4 4 PHE H H 1 8.155 . . . . . . . . 4 F HN . 52006 1 8 . 1 . 1 4 4 PHE C C 13 176.079 . . . . . . . . 4 F C . 52006 1 9 . 1 . 1 4 4 PHE CA C 13 60.815 . . . . . . . . 4 F CA . 52006 1 10 . 1 . 1 4 4 PHE CB C 13 45.249 . . . . . . . . 4 F CB . 52006 1 11 . 1 . 1 4 4 PHE N N 15 113.594 . . . . . . . . 4 F N . 52006 1 12 . 1 . 1 5 5 ARG H H 1 7.342 . . . . . . . . 5 R HN . 52006 1 13 . 1 . 1 5 5 ARG C C 13 177.446 . . . . . . . . 5 R C . 52006 1 14 . 1 . 1 5 5 ARG CA C 13 60.976 . . . . . . . . 5 R CA . 52006 1 15 . 1 . 1 5 5 ARG CB C 13 30.434 . . . . . . . . 5 R CB . 52006 1 16 . 1 . 1 5 5 ARG CG C 13 22.282 . . . . . . . . 5 R CG . 52006 1 17 . 1 . 1 5 5 ARG CD C 13 44.935 . . . . . . . . 5 R CD . 52006 1 18 . 1 . 1 5 5 ARG CZ C 13 160.210 . . . . . . . . 5 R CZ . 52006 1 19 . 1 . 1 5 5 ARG N N 15 121.251 . . . . . . . . 5 R N . 52006 1 20 . 1 . 1 6 6 HIS H H 1 8.283 . . . . . . . . 6 H HN . 52006 1 21 . 1 . 1 6 6 HIS C C 13 173.951 . . . . . . . . 6 H C . 52006 1 22 . 1 . 1 6 6 HIS CA C 13 51.990 . . . . . . . . 6 H CA . 52006 1 23 . 1 . 1 6 6 HIS CB C 13 32.557 . . . . . . . . 6 H CB . 52006 1 24 . 1 . 1 6 6 HIS CG C 13 132.539 . . . . . . . . 6 H CG . 52006 1 25 . 1 . 1 6 6 HIS N N 15 120.961 . . . . . . . . 6 H N . 52006 1 26 . 1 . 1 7 7 ASP H H 1 8.837 . . . . . . . . 7 D HN . 52006 1 27 . 1 . 1 7 7 ASP C C 13 174.551 . . . . . . . . 7 D C . 52006 1 28 . 1 . 1 7 7 ASP CA C 13 52.952 . . . . . . . . 7 D CA . 52006 1 29 . 1 . 1 7 7 ASP CB C 13 40.436 . . . . . . . . 7 D CB . 52006 1 30 . 1 . 1 7 7 ASP CG C 13 179.877 . . . . . . . . 7 D CG . 52006 1 31 . 1 . 1 7 7 ASP N N 15 128.015 . . . . . . . . 7 D N . 52006 1 32 . 1 . 1 8 8 SER H H 1 9.043 . . . . . . . . 8 S HN . 52006 1 33 . 1 . 1 8 8 SER C C 13 176.412 . . . . . . . . 8 S C . 52006 1 34 . 1 . 1 8 8 SER CA C 13 56.376 . . . . . . . . 8 S CA . 52006 1 35 . 1 . 1 8 8 SER CB C 13 66.983 . . . . . . . . 8 S CB . 52006 1 36 . 1 . 1 8 8 SER N N 15 116.537 . . . . . . . . 8 S N . 52006 1 37 . 1 . 1 9 9 GLY H H 1 8.171 . . . . . . . . 9 G HN . 52006 1 38 . 1 . 1 9 9 GLY C C 13 173.072 . . . . . . . . 9 G C . 52006 1 39 . 1 . 1 9 9 GLY CA C 13 48.978 . . . . . . . . 9 G CA . 52006 1 40 . 1 . 1 9 9 GLY N N 15 113.795 . . . . . . . . 9 G N . 52006 1 41 . 1 . 1 10 10 TYR H H 1 8.349 . . . . . . . . 10 Y HN . 52006 1 42 . 1 . 1 10 10 TYR C C 13 173.497 . . . . . . . . 10 Y C . 52006 1 43 . 1 . 1 10 10 TYR CA C 13 53.409 . . . . . . . . 10 Y CA . 52006 1 44 . 1 . 1 10 10 TYR CB C 13 41.107 . . . . . . . . 10 Y CB . 52006 1 45 . 1 . 1 10 10 TYR CG C 13 132.989 . . . . . . . . 10 Y CG . 52006 1 46 . 1 . 1 10 10 TYR CZ C 13 155.387 . . . . . . . . 10 Y CZ . 52006 1 47 . 1 . 1 10 10 TYR N N 15 124.229 . . . . . . . . 10 Y N . 52006 1 48 . 1 . 1 11 11 GLU H H 1 8.167 . . . . . . . . 11 E HN . 52006 1 49 . 1 . 1 11 11 GLU C C 13 173.893 . . . . . . . . 11 E C . 52006 1 50 . 1 . 1 11 11 GLU CA C 13 55.286 . . . . . . . . 11 E CA . 52006 1 51 . 1 . 1 11 11 GLU CB C 13 33.154 . . . . . . . . 11 E CB . 52006 1 52 . 1 . 1 11 11 GLU CG C 13 35.675 . . . . . . . . 11 E CG . 52006 1 53 . 1 . 1 11 11 GLU CD C 13 181.897 . . . . . . . . 11 E CD . 52006 1 54 . 1 . 1 11 11 GLU N N 15 121.806 . . . . . . . . 11 E N . 52006 1 55 . 1 . 1 12 12 VAL H H 1 9.941 . . . . . . . . 12 V HN . 52006 1 56 . 1 . 1 12 12 VAL C C 13 175.983 . . . . . . . . 12 V C . 52006 1 57 . 1 . 1 12 12 VAL CA C 13 61.295 . . . . . . . . 12 V CA . 52006 1 58 . 1 . 1 12 12 VAL N N 15 124.832 . . . . . . . . 12 V N . 52006 1 59 . 1 . 1 13 13 HIS H H 1 8.250 . . . . . . . . 13 H HN . 52006 1 60 . 1 . 1 13 13 HIS C C 13 171.724 . . . . . . . . 13 H C . 52006 1 61 . 1 . 1 13 13 HIS CA C 13 51.950 . . . . . . . . 13 H CA . 52006 1 62 . 1 . 1 13 13 HIS CB C 13 33.872 . . . . . . . . 13 H CB . 52006 1 63 . 1 . 1 13 13 HIS CD2 C 13 118.089 . . . . . . . . 13 H CD2 . 52006 1 64 . 1 . 1 13 13 HIS CE1 C 13 137.867 . . . . . . . . 13 H CE1 . 52006 1 65 . 1 . 1 13 13 HIS N N 15 120.961 . . . . . . . . 13 H N . 52006 1 66 . 1 . 1 14 14 HIS H H 1 8.003 . . . . . . . . 14 H HN . 52006 1 67 . 1 . 1 14 14 HIS C C 13 175.555 . . . . . . . . 14 H C . 52006 1 68 . 1 . 1 14 14 HIS CA C 13 54.296 . . . . . . . . 14 H CA . 52006 1 69 . 1 . 1 14 14 HIS CB C 13 31.481 . . . . . . . . 14 H CB . 52006 1 70 . 1 . 1 14 14 HIS CG C 13 132.564 . . . . . . . . 14 H CG . 52006 1 71 . 1 . 1 14 14 HIS CD2 C 13 119.624 . . . . . . . . 14 H CD2 . 52006 1 72 . 1 . 1 14 14 HIS CE1 C 13 138.173 . . . . . . . . 14 H CE1 . 52006 1 73 . 1 . 1 14 14 HIS N N 15 124.491 . . . . . . . . 14 H N . 52006 1 74 . 1 . 1 15 15 GLN H H 1 8.227 . . . . . . . . 15 Q HN . 52006 1 75 . 1 . 1 15 15 GLN HE21 H 1 6.861 . . . . . . . . 15 Q HE21 . 52006 1 76 . 1 . 1 15 15 GLN HE22 H 1 7.346 . . . . . . . . 15 Q HE22 . 52006 1 77 . 1 . 1 15 15 GLN C C 13 173.788 . . . . . . . . 15 Q C . 52006 1 78 . 1 . 1 15 15 GLN CA C 13 54.988 . . . . . . . . 15 Q CA . 52006 1 79 . 1 . 1 15 15 GLN CB C 13 51.880 . . . . . . . . 15 Q CB . 52006 1 80 . 1 . 1 15 15 GLN CG C 13 34.086 . . . . . . . . 15 Q CG . 52006 1 81 . 1 . 1 15 15 GLN CD C 13 179.136 . . . . . . . . 15 Q CD . 52006 1 82 . 1 . 1 15 15 GLN N N 15 122.465 . . . . . . . . 15 Q N . 52006 1 83 . 1 . 1 16 16 LYS H H 1 9.109 . . . . . . . . 16 K HN . 52006 1 84 . 1 . 1 16 16 LYS C C 13 175.045 . . . . . . . . 16 K C . 52006 1 85 . 1 . 1 16 16 LYS CA C 13 55.553 . . . . . . . . 16 K CA . 52006 1 86 . 1 . 1 16 16 LYS CB C 13 38.347 . . . . . . . . 16 K CB . 52006 1 87 . 1 . 1 16 16 LYS CG C 13 26.652 . . . . . . . . 16 K CG . 52006 1 88 . 1 . 1 16 16 LYS CD C 13 30.744 . . . . . . . . 16 K CD . 52006 1 89 . 1 . 1 16 16 LYS CE C 13 43.138 . . . . . . . . 16 K CE . 52006 1 90 . 1 . 1 16 16 LYS N N 15 126.588 . . . . . . . . 16 K N . 52006 1 91 . 1 . 1 16 16 LYS NZ N 15 32.347 . . . . . . . . 16 K NZ . 52006 1 92 . 1 . 1 17 17 LEU H H 1 8.927 . . . . . . . . 17 L HN . 52006 1 93 . 1 . 1 17 17 LEU C C 13 175.941 . . . . . . . . 17 L C . 52006 1 94 . 1 . 1 17 17 LEU CA C 13 55.891 . . . . . . . . 17 L CA . 52006 1 95 . 1 . 1 17 17 LEU CB C 13 45.144 . . . . . . . . 17 L CB . 52006 1 96 . 1 . 1 17 17 LEU CG C 13 30.305 . . . . . . . . 17 L CG . 52006 1 97 . 1 . 1 17 17 LEU N N 15 121.799 . . . . . . . . 17 L N . 52006 1 98 . 1 . 1 18 18 VAL H H 1 8.702 . . . . . . . . 18 V HN . 52006 1 99 . 1 . 1 18 18 VAL C C 13 174.383 . . . . . . . . 18 V C . 52006 1 100 . 1 . 1 18 18 VAL CA C 13 61.750 . . . . . . . . 18 V CA . 52006 1 101 . 1 . 1 18 18 VAL CB C 13 36.231 . . . . . . . . 18 V CB . 52006 1 102 . 1 . 1 18 18 VAL CG1 C 13 22.284 . . . . . . . . 18 V CG1 . 52006 1 103 . 1 . 1 18 18 VAL N N 15 122.313 . . . . . . . . 18 V N . 52006 1 104 . 1 . 1 19 19 PHE H H 1 9.094 . . . . . . . . 19 F HN . 52006 1 105 . 1 . 1 19 19 PHE C C 13 175.352 . . . . . . . . 19 F C . 52006 1 106 . 1 . 1 19 19 PHE CA C 13 57.122 . . . . . . . . 19 F CA . 52006 1 107 . 1 . 1 19 19 PHE CB C 13 41.487 . . . . . . . . 19 F CB . 52006 1 108 . 1 . 1 19 19 PHE CG C 13 139.508 . . . . . . . . 19 F CG . 52006 1 109 . 1 . 1 19 19 PHE CE1 C 13 131.431 . . . . . . . . 19 F CE1 . 52006 1 110 . 1 . 1 19 19 PHE N N 15 125.840 . . . . . . . . 19 F N . 52006 1 111 . 1 . 1 20 20 PHE H H 1 9.160 . . . . . . . . 20 F HN . 52006 1 112 . 1 . 1 20 20 PHE C C 13 175.314 . . . . . . . . 20 F C . 52006 1 113 . 1 . 1 20 20 PHE CA C 13 57.989 . . . . . . . . 20 F CA . 52006 1 114 . 1 . 1 20 20 PHE CB C 13 43.239 . . . . . . . . 20 F CB . 52006 1 115 . 1 . 1 20 20 PHE CG C 13 138.824 . . . . . . . . 20 F CG . 52006 1 116 . 1 . 1 20 20 PHE CD2 C 13 132.903 . . . . . . . . 20 F CD2 . 52006 1 117 . 1 . 1 20 20 PHE CE1 C 13 132.653 . . . . . . . . 20 F CE1 . 52006 1 118 . 1 . 1 20 20 PHE N N 15 124.790 . . . . . . . . 20 F N . 52006 1 119 . 1 . 1 21 21 ALA H H 1 8.097 . . . . . . . . 21 A HN . 52006 1 120 . 1 . 1 21 21 ALA C C 13 175.784 . . . . . . . . 21 A C . 52006 1 121 . 1 . 1 21 21 ALA CA C 13 51.694 . . . . . . . . 21 A CA . 52006 1 122 . 1 . 1 21 21 ALA CB C 13 23.503 . . . . . . . . 21 A CB . 52006 1 123 . 1 . 1 21 21 ALA N N 15 120.326 . . . . . . . . 21 A N . 52006 1 124 . 1 . 1 22 22 GLU H H 1 8.268 . . . . . . . . 22 E HN . 52006 1 125 . 1 . 1 22 22 GLU C C 13 174.132 . . . . . . . . 22 E C . 52006 1 126 . 1 . 1 22 22 GLU CA C 13 55.033 . . . . . . . . 22 E CA . 52006 1 127 . 1 . 1 22 22 GLU CB C 13 33.699 . . . . . . . . 22 E CB . 52006 1 128 . 1 . 1 22 22 GLU CG C 13 36.461 . . . . . . . . 22 E CG . 52006 1 129 . 1 . 1 22 22 GLU CD C 13 183.368 . . . . . . . . 22 E CD . 52006 1 130 . 1 . 1 22 22 GLU N N 15 120.765 . . . . . . . . 22 E N . 52006 1 131 . 1 . 1 23 23 ASP H H 1 8.795 . . . . . . . . 23 D HN . 52006 1 132 . 1 . 1 23 23 ASP C C 13 175.674 . . . . . . . . 23 D C . 52006 1 133 . 1 . 1 23 23 ASP CA C 13 52.030 . . . . . . . . 23 D CA . 52006 1 134 . 1 . 1 23 23 ASP CB C 13 45.053 . . . . . . . . 23 D CB . 52006 1 135 . 1 . 1 23 23 ASP CG C 13 181.251 . . . . . . . . 23 D CG . 52006 1 136 . 1 . 1 23 23 ASP N N 15 124.663 . . . . . . . . 23 D N . 52006 1 137 . 1 . 1 24 24 VAL H H 1 9.086 . . . . . . . . 24 V HN . 52006 1 138 . 1 . 1 24 24 VAL C C 13 176.025 . . . . . . . . 24 V C . 52006 1 139 . 1 . 1 24 24 VAL CA C 13 60.756 . . . . . . . . 24 V CA . 52006 1 140 . 1 . 1 24 24 VAL CB C 13 37.883 . . . . . . . . 24 V CB . 52006 1 141 . 1 . 1 24 24 VAL CG1 C 13 25.060 . . . . . . . . 24 V CG1 . 52006 1 142 . 1 . 1 24 24 VAL CG2 C 13 22.261 . . . . . . . . 24 V CG2 . 52006 1 143 . 1 . 1 24 24 VAL N N 15 120.524 . . . . . . . . 24 V N . 52006 1 144 . 1 . 1 25 25 GLY H H 1 8.717 . . . . . . . . 25 G HN . 52006 1 145 . 1 . 1 25 25 GLY C C 13 174.815 . . . . . . . . 25 G C . 52006 1 146 . 1 . 1 25 25 GLY CA C 13 45.107 . . . . . . . . 25 G CA . 52006 1 147 . 1 . 1 25 25 GLY N N 15 109.595 . . . . . . . . 25 G N . 52006 1 148 . 1 . 1 26 26 SER H H 1 8.508 . . . . . . . . 26 S HN . 52006 1 149 . 1 . 1 26 26 SER C C 13 173.749 . . . . . . . . 26 S C . 52006 1 150 . 1 . 1 26 26 SER CA C 13 60.164 . . . . . . . . 26 S CA . 52006 1 151 . 1 . 1 26 26 SER CB C 13 68.027 . . . . . . . . 26 S CB . 52006 1 152 . 1 . 1 26 26 SER N N 15 118.694 . . . . . . . . 26 S N . 52006 1 153 . 1 . 1 27 27 ASN H H 1 8.955 . . . . . . . . 27 N HN . 52006 1 154 . 1 . 1 27 27 ASN HB2 H 1 6.718 . . . . . . . . 27 N HB1 . 52006 1 155 . 1 . 1 27 27 ASN HB3 H 1 5.958 . . . . . . . . 27 N HB2 . 52006 1 156 . 1 . 1 27 27 ASN C C 13 174.188 . . . . . . . . 27 N C . 52006 1 157 . 1 . 1 27 27 ASN CA C 13 54.278 . . . . . . . . 27 N CA . 52006 1 158 . 1 . 1 27 27 ASN CB C 13 36.824 . . . . . . . . 27 N CB . 52006 1 159 . 1 . 1 27 27 ASN CG C 13 176.284 . . . . . . . . 27 N CG . 52006 1 160 . 1 . 1 27 27 ASN N N 15 118.320 . . . . . . . . 27 N N . 52006 1 161 . 1 . 1 28 28 LYS H H 1 8.033 . . . . . . . . 28 K HN . 52006 1 162 . 1 . 1 28 28 LYS C C 13 175.974 . . . . . . . . 28 K C . 52006 1 163 . 1 . 1 28 28 LYS CA C 13 55.033 . . . . . . . . 28 K CA . 52006 1 164 . 1 . 1 28 28 LYS CB C 13 42.090 . . . . . . . . 28 K CB . 52006 1 165 . 1 . 1 28 28 LYS CG C 13 28.809 . . . . . . . . 28 K CG . 52006 1 166 . 1 . 1 28 28 LYS CD C 13 30.371 . . . . . . . . 28 K CD . 52006 1 167 . 1 . 1 28 28 LYS CE C 13 45.458 . . . . . . . . 28 K CE . 52006 1 168 . 1 . 1 28 28 LYS N N 15 114.449 . . . . . . . . 28 K N . 52006 1 169 . 1 . 1 28 28 LYS NZ N 15 34.992 . . . . . . . . 28 K NZ . 52006 1 170 . 1 . 1 29 29 GLY H H 1 7.942 . . . . . . . . 29 G HN . 52006 1 171 . 1 . 1 29 29 GLY C C 13 172.671 . . . . . . . . 29 G C . 52006 1 172 . 1 . 1 29 29 GLY CA C 13 45.771 . . . . . . . . 29 G CA . 52006 1 173 . 1 . 1 29 29 GLY N N 15 102.611 . . . . . . . . 29 G N . 52006 1 174 . 1 . 1 30 30 ALA H H 1 7.805 . . . . . . . . 30 A HN . 52006 1 175 . 1 . 1 30 30 ALA C C 13 176.212 . . . . . . . . 30 A C . 52006 1 176 . 1 . 1 30 30 ALA CA C 13 52.413 . . . . . . . . 30 A CA . 52006 1 177 . 1 . 1 30 30 ALA CB C 13 25.178 . . . . . . . . 30 A CB . 52006 1 178 . 1 . 1 30 30 ALA N N 15 116.832 . . . . . . . . 30 A N . 52006 1 179 . 1 . 1 31 31 ILE H H 1 7.876 . . . . . . . . 31 I HN . 52006 1 180 . 1 . 1 31 31 ILE C C 13 175.421 . . . . . . . . 31 I C . 52006 1 181 . 1 . 1 31 31 ILE CA C 13 61.695 . . . . . . . . 31 I CA . 52006 1 182 . 1 . 1 31 31 ILE CB C 13 41.462 . . . . . . . . 31 I CB . 52006 1 183 . 1 . 1 31 31 ILE CG1 C 13 28.769 . . . . . . . . 31 I CG1 . 52006 1 184 . 1 . 1 31 31 ILE CG2 C 13 17.842 . . . . . . . . 31 I CG2 . 52006 1 185 . 1 . 1 31 31 ILE CD1 C 13 14.736 . . . . . . . . 31 I CD1 . 52006 1 186 . 1 . 1 31 31 ILE N N 15 120.400 . . . . . . . . 31 I N . 52006 1 187 . 1 . 1 32 32 ILE H H 1 8.925 . . . . . . . . 32 I HN . 52006 1 188 . 1 . 1 32 32 ILE C C 13 176.689 . . . . . . . . 32 I C . 52006 1 189 . 1 . 1 32 32 ILE CA C 13 58.798 . . . . . . . . 32 I CA . 52006 1 190 . 1 . 1 32 32 ILE CB C 13 43.898 . . . . . . . . 32 I CB . 52006 1 191 . 1 . 1 32 32 ILE CG1 C 13 28.222 . . . . . . . . 32 I CG1 . 52006 1 192 . 1 . 1 32 32 ILE CG2 C 13 19.380 . . . . . . . . 32 I CG2 . 52006 1 193 . 1 . 1 32 32 ILE CD1 C 13 15.910 . . . . . . . . 32 I CD1 . 52006 1 194 . 1 . 1 32 32 ILE N N 15 125.124 . . . . . . . . 32 I N . 52006 1 195 . 1 . 1 33 33 GLY H H 1 8.558 . . . . . . . . 33 G HN . 52006 1 196 . 1 . 1 33 33 GLY C C 13 172.432 . . . . . . . . 33 G C . 52006 1 197 . 1 . 1 33 33 GLY CA C 13 49.881 . . . . . . . . 33 G CA . 52006 1 198 . 1 . 1 33 33 GLY N N 15 114.543 . . . . . . . . 33 G N . 52006 1 199 . 1 . 1 34 34 LEU H H 1 7.892 . . . . . . . . 34 L HN . 52006 1 200 . 1 . 1 34 34 LEU C C 13 173.943 . . . . . . . . 34 L C . 52006 1 201 . 1 . 1 34 34 LEU CA C 13 54.766 . . . . . . . . 34 L CA . 52006 1 202 . 1 . 1 34 34 LEU CB C 13 46.627 . . . . . . . . 34 L CB . 52006 1 203 . 1 . 1 34 34 LEU CG C 13 28.983 . . . . . . . . 34 L CG . 52006 1 204 . 1 . 1 34 34 LEU CD1 C 13 26.886 . . . . . . . . 34 L CD1 . 52006 1 205 . 1 . 1 34 34 LEU N N 15 121.395 . . . . . . . . 34 L N . 52006 1 206 . 1 . 1 35 35 MET H H 1 9.354 . . . . . . . . 35 M HN . 52006 1 207 . 1 . 1 35 35 MET C C 13 174.771 . . . . . . . . 35 M C . 52006 1 208 . 1 . 1 35 35 MET CA C 13 55.235 . . . . . . . . 35 M CA . 52006 1 209 . 1 . 1 35 35 MET CB C 13 39.146 . . . . . . . . 35 M CB . 52006 1 210 . 1 . 1 35 35 MET CG C 13 33.041 . . . . . . . . 35 M CG . 52006 1 211 . 1 . 1 35 35 MET CE C 13 23.303 . . . . . . . . 35 M CE . 52006 1 212 . 1 . 1 35 35 MET N N 15 127.144 . . . . . . . . 35 M N . 52006 1 213 . 1 . 1 36 36 VAL H H 1 9.031 . . . . . . . . 36 V HN . 52006 1 214 . 1 . 1 36 36 VAL C C 13 176.711 . . . . . . . . 36 V C . 52006 1 215 . 1 . 1 36 36 VAL CA C 13 61.032 . . . . . . . . 36 V CA . 52006 1 216 . 1 . 1 36 36 VAL CB C 13 34.252 . . . . . . . . 36 V CB . 52006 1 217 . 1 . 1 36 36 VAL CG1 C 13 22.089 . . . . . . . . 36 V CG1 . 52006 1 218 . 1 . 1 36 36 VAL N N 15 127.101 . . . . . . . . 36 V N . 52006 1 219 . 1 . 1 37 37 GLY H H 1 9.028 . . . . . . . . 37 G HN . 52006 1 220 . 1 . 1 37 37 GLY C C 13 172.607 . . . . . . . . 37 G C . 52006 1 221 . 1 . 1 37 37 GLY CA C 13 46.671 . . . . . . . . 37 G CA . 52006 1 222 . 1 . 1 37 37 GLY N N 15 112.368 . . . . . . . . 37 G N . 52006 1 223 . 1 . 1 39 39 VAL H H 1 8.341 . . . . . . . . 39 V HN . 52006 1 224 . 1 . 1 39 39 VAL CA C 13 61.394 . . . . . . . . 39 V CA . 52006 1 225 . 1 . 1 39 39 VAL CB C 13 34.541 . . . . . . . . 39 V CB . 52006 1 226 . 1 . 1 39 39 VAL N N 15 120.968 . . . . . . . . 39 V N . 52006 1 227 . 1 . 1 40 40 VAL H H 1 9.244 . . . . . . . . 40 V HN . 52006 1 228 . 1 . 1 40 40 VAL CA C 13 62.179 . . . . . . . . 40 V CA . 52006 1 229 . 1 . 1 40 40 VAL CB C 13 36.583 . . . . . . . . 40 V CB . 52006 1 230 . 1 . 1 40 40 VAL CG1 C 13 23.973 . . . . . . . . 40 V CG1 . 52006 1 231 . 1 . 1 40 40 VAL N N 15 125.061 . . . . . . . . 40 V N . 52006 1 stop_ save_