data_51285 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51285 _Entry.Title ; Solid-state NMR study reveals that seeding can lead to in-vivo like fibrils for AA amyloidosis ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2022-01-20 _Entry.Accession_date 2022-01-20 _Entry.Last_release_date 2022-01-20 _Entry.Original_release_date 2022-01-20 _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 Arpita Sundaria . . . . 51285 2 Riddhiman Sarkar . . . . 51285 3 Falk Liberta . . . . 51285 4 Christian Haupt . . . . 51285 5 Dilan Savran . . . . 51285 6 Nadine Schwierz . . . . 51285 7 Marcus Fandrich . . . . 51285 8 Bernd Reif . . . . 51285 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51285 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 162 51285 '15N chemical shifts' 13 51285 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2022-09-20 . original BMRB . 51285 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51285 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 35924280 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; SAA fibrils involved in AA amyloidosis are similar in bulk and by single particle reconstitution: A MAS solid-state NMR study ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Struct. Biol. X' _Citation.Journal_name_full 'Journal of structural biology: X' _Citation.Journal_volume 6 _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN 2590-1524 _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 100069 _Citation.Page_last 100069 _Citation.Year 2022 _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 Arpita Sundaria A. . . . 51285 1 2 Falk Liberta F. . . . 51285 1 3 Dilan Savran D. . . . 51285 1 4 Riddhiman Sarkar R. . . . 51285 1 5 Natalia Rodina N. . . . 51285 1 6 Carsten Peters C. . . . 51285 1 7 Nadine Schwierz N. . . . 51285 1 8 Christian Haupt C. . . . 51285 1 9 Matthias Schmidt M. . . . 51285 1 10 Bernd Reif B. . . . 51285 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51285 _Assembly.ID 1 _Assembly.Name 'mSAA 1.1' _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 'SAA 1.1' 1 $entity_1 . . yes native no no . . . 51285 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51285 _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 ; GFFSFIGEAFQGAGDMWRAY TDMKEAGWKDGDKYFHARGN YDAAQRGPGGVWAAEKISDA RESFQEFFGRGHEDTMADQE ANRHGRSGKDPNYYRPPGLP AKY ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites yes _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 103 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _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 . GLY . 51285 1 2 . PHE . 51285 1 3 . PHE . 51285 1 4 . SER . 51285 1 5 . PHE . 51285 1 6 . ILE . 51285 1 7 . GLY . 51285 1 8 . GLU . 51285 1 9 . ALA . 51285 1 10 . PHE . 51285 1 11 . GLN . 51285 1 12 . GLY . 51285 1 13 . ALA . 51285 1 14 . GLY . 51285 1 15 . ASP . 51285 1 16 . MET . 51285 1 17 . TRP . 51285 1 18 . ARG . 51285 1 19 . ALA . 51285 1 20 . TYR . 51285 1 21 . THR . 51285 1 22 . ASP . 51285 1 23 . MET . 51285 1 24 . LYS . 51285 1 25 . GLU . 51285 1 26 . ALA . 51285 1 27 . GLY . 51285 1 28 . TRP . 51285 1 29 . LYS . 51285 1 30 . ASP . 51285 1 31 . GLY . 51285 1 32 . ASP . 51285 1 33 . LYS . 51285 1 34 . TYR . 51285 1 35 . PHE . 51285 1 36 . HIS . 51285 1 37 . ALA . 51285 1 38 . ARG . 51285 1 39 . GLY . 51285 1 40 . ASN . 51285 1 41 . TYR . 51285 1 42 . ASP . 51285 1 43 . ALA . 51285 1 44 . ALA . 51285 1 45 . GLN . 51285 1 46 . ARG . 51285 1 47 . GLY . 51285 1 48 . PRO . 51285 1 49 . GLY . 51285 1 50 . GLY . 51285 1 51 . VAL . 51285 1 52 . TRP . 51285 1 53 . ALA . 51285 1 54 . ALA . 51285 1 55 . GLU . 51285 1 56 . LYS . 51285 1 57 . ILE . 51285 1 58 . SER . 51285 1 59 . ASP . 51285 1 60 . ALA . 51285 1 61 . ARG . 51285 1 62 . GLU . 51285 1 63 . SER . 51285 1 64 . PHE . 51285 1 65 . GLN . 51285 1 66 . GLU . 51285 1 67 . PHE . 51285 1 68 . PHE . 51285 1 69 . GLY . 51285 1 70 . ARG . 51285 1 71 . GLY . 51285 1 72 . HIS . 51285 1 73 . GLU . 51285 1 74 . ASP . 51285 1 75 . THR . 51285 1 76 . MET . 51285 1 77 . ALA . 51285 1 78 . ASP . 51285 1 79 . GLN . 51285 1 80 . GLU . 51285 1 81 . ALA . 51285 1 82 . ASN . 51285 1 83 . ARG . 51285 1 84 . HIS . 51285 1 85 . GLY . 51285 1 86 . ARG . 51285 1 87 . SER . 51285 1 88 . GLY . 51285 1 89 . LYS . 51285 1 90 . ASP . 51285 1 91 . PRO . 51285 1 92 . ASN . 51285 1 93 . TYR . 51285 1 94 . TYR . 51285 1 95 . ARG . 51285 1 96 . PRO . 51285 1 97 . PRO . 51285 1 98 . GLY . 51285 1 99 . LEU . 51285 1 100 . PRO . 51285 1 101 . ALA . 51285 1 102 . LYS . 51285 1 103 . TYR . 51285 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 . GLY 1 1 51285 1 . PHE 2 2 51285 1 . PHE 3 3 51285 1 . SER 4 4 51285 1 . PHE 5 5 51285 1 . ILE 6 6 51285 1 . GLY 7 7 51285 1 . GLU 8 8 51285 1 . ALA 9 9 51285 1 . PHE 10 10 51285 1 . GLN 11 11 51285 1 . GLY 12 12 51285 1 . ALA 13 13 51285 1 . GLY 14 14 51285 1 . ASP 15 15 51285 1 . MET 16 16 51285 1 . TRP 17 17 51285 1 . ARG 18 18 51285 1 . ALA 19 19 51285 1 . TYR 20 20 51285 1 . THR 21 21 51285 1 . ASP 22 22 51285 1 . MET 23 23 51285 1 . LYS 24 24 51285 1 . GLU 25 25 51285 1 . ALA 26 26 51285 1 . GLY 27 27 51285 1 . TRP 28 28 51285 1 . LYS 29 29 51285 1 . ASP 30 30 51285 1 . GLY 31 31 51285 1 . ASP 32 32 51285 1 . LYS 33 33 51285 1 . TYR 34 34 51285 1 . PHE 35 35 51285 1 . HIS 36 36 51285 1 . ALA 37 37 51285 1 . ARG 38 38 51285 1 . GLY 39 39 51285 1 . ASN 40 40 51285 1 . TYR 41 41 51285 1 . ASP 42 42 51285 1 . ALA 43 43 51285 1 . ALA 44 44 51285 1 . GLN 45 45 51285 1 . ARG 46 46 51285 1 . GLY 47 47 51285 1 . PRO 48 48 51285 1 . GLY 49 49 51285 1 . GLY 50 50 51285 1 . VAL 51 51 51285 1 . TRP 52 52 51285 1 . ALA 53 53 51285 1 . ALA 54 54 51285 1 . GLU 55 55 51285 1 . LYS 56 56 51285 1 . ILE 57 57 51285 1 . SER 58 58 51285 1 . ASP 59 59 51285 1 . ALA 60 60 51285 1 . ARG 61 61 51285 1 . GLU 62 62 51285 1 . SER 63 63 51285 1 . PHE 64 64 51285 1 . GLN 65 65 51285 1 . GLU 66 66 51285 1 . PHE 67 67 51285 1 . PHE 68 68 51285 1 . GLY 69 69 51285 1 . ARG 70 70 51285 1 . GLY 71 71 51285 1 . HIS 72 72 51285 1 . GLU 73 73 51285 1 . ASP 74 74 51285 1 . THR 75 75 51285 1 . MET 76 76 51285 1 . ALA 77 77 51285 1 . ASP 78 78 51285 1 . GLN 79 79 51285 1 . GLU 80 80 51285 1 . ALA 81 81 51285 1 . ASN 82 82 51285 1 . ARG 83 83 51285 1 . HIS 84 84 51285 1 . GLY 85 85 51285 1 . ARG 86 86 51285 1 . SER 87 87 51285 1 . GLY 88 88 51285 1 . LYS 89 89 51285 1 . ASP 90 90 51285 1 . PRO 91 91 51285 1 . ASN 92 92 51285 1 . TYR 93 93 51285 1 . TYR 94 94 51285 1 . ARG 95 95 51285 1 . PRO 96 96 51285 1 . PRO 97 97 51285 1 . GLY 98 98 51285 1 . LEU 99 99 51285 1 . PRO 100 100 51285 1 . ALA 101 101 51285 1 . LYS 102 102 51285 1 . TYR 103 103 51285 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 51285 _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 . 10090 organism . 'Mus musculus' Mouse . . Eukaryota Metazoa Mus musculus . . . . . . . . . . . . . 51285 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 51285 _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 . . pMALC2 . . . 51285 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51285 _Sample.ID 1 _Sample.Name 'mSAA 1.1' _Sample.Type fiber _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _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 'SAA 1.1' '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 50 . . uM . . . . 51285 1 2 'tris buffer' 'natural abundance' . . . . . . 20 . . mM . . . . 51285 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 51285 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'pH: 8.5; pressure: 1 atm; temperature: 278 K' _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 8.5 . pH 51285 1 pressure 1 . atm 51285 1 temperature 278 . K 51285 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51285 _Software.ID 1 _Software.Type . _Software.Name CcpNMR _Software.Version Version-2 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 51285 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 51285 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker Avance 750 MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 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 51285 _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 13C-13C DARR' no no . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51285 1 2 '3D NCACX' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51285 1 3 '3D NCOCX' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51285 1 4 CONCA no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51285 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 51285 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name assigned_chemical_shift _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 . . . . . 51285 1 N 15 DSS nitrogen . . . . ppm 0 internal direct 1 . . . . . 51285 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 51285 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name assigned_chemical_shift _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 13C-13C DARR' . . . 51285 1 2 '3D NCACX' . . . 51285 1 3 '3D NCOCX' . . . 51285 1 4 CONCA . . . 51285 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 . . 51285 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 PHE CA C 13 54.626 0.000 . 1 . . . . . 3 PHE CA . 51285 1 2 . 1 . 1 3 3 PHE CB C 13 39.240 0.003 . 1 . . . . . 3 PHE CB . 51285 1 3 . 1 . 1 4 4 SER C C 13 169.755 0.078 . 1 . . . . . 4 SER C . 51285 1 4 . 1 . 1 4 4 SER CA C 13 54.751 0.000 . 1 . . . . . 4 SER CA . 51285 1 5 . 1 . 1 4 4 SER CB C 13 65.501 0.000 . 1 . . . . . 4 SER CB . 51285 1 6 . 1 . 1 4 4 SER N N 15 112.097 0.057 . 1 . . . . . 4 SER N . 51285 1 7 . 1 . 1 5 5 PHE C C 13 171.957 0.073 . 1 . . . . . 5 PHE C . 51285 1 8 . 1 . 1 5 5 PHE CA C 13 54.181 0.003 . 1 . . . . . 5 PHE CA . 51285 1 9 . 1 . 1 5 5 PHE CB C 13 38.109 0.000 . 1 . . . . . 5 PHE CB . 51285 1 10 . 1 . 1 5 5 PHE N N 15 125.270 0.000 . 1 . . . . . 5 PHE N . 51285 1 11 . 1 . 1 6 6 ILE C C 13 171.735 0.000 . 1 . . . . . 6 ILE C . 51285 1 12 . 1 . 1 6 6 ILE CA C 13 56.609 0.000 . 1 . . . . . 6 ILE CA . 51285 1 13 . 1 . 1 6 6 ILE CB C 13 38.680 0.015 . 1 . . . . . 6 ILE CB . 51285 1 14 . 1 . 1 6 6 ILE CG1 C 13 29.738 0.000 . 1 . . . . . 6 ILE CG1 . 51285 1 15 . 1 . 1 6 6 ILE CG2 C 13 15.474 0.022 . 1 . . . . . 6 ILE CG2 . 51285 1 16 . 1 . 1 7 7 GLY C C 13 172.507 0.000 . 1 . . . . . 7 GLY C . 51285 1 17 . 1 . 1 7 7 GLY CA C 13 49.626 0.047 . 1 . . . . . 7 GLY CA . 51285 1 18 . 1 . 1 8 8 GLU C C 13 173.488 0.003 . 1 . . . . . 8 GLU C . 51285 1 19 . 1 . 1 8 8 GLU CA C 13 51.509 0.020 . 1 . . . . . 8 GLU CA . 51285 1 20 . 1 . 1 8 8 GLU CB C 13 30.569 0.003 . 1 . . . . . 8 GLU CB . 51285 1 21 . 1 . 1 8 8 GLU CG C 13 33.358 0.061 . 1 . . . . . 8 GLU CG . 51285 1 22 . 1 . 1 9 9 ALA C C 13 173.623 0.000 . 1 . . . . . 9 ALA C . 51285 1 23 . 1 . 1 9 9 ALA CA C 13 47.917 0.074 . 1 . . . . . 9 ALA CA . 51285 1 24 . 1 . 1 9 9 ALA CB C 13 21.723 0.040 . 1 . . . . . 9 ALA CB . 51285 1 25 . 1 . 1 10 10 PHE C C 13 170.139 0.000 . 1 . . . . . 10 PHE C . 51285 1 26 . 1 . 1 10 10 PHE CA C 13 53.547 0.072 . 1 . . . . . 10 PHE CA . 51285 1 27 . 1 . 1 10 10 PHE CB C 13 38.186 0.000 . 1 . . . . . 10 PHE CB . 51285 1 28 . 1 . 1 10 10 PHE CD1 C 13 128.378 0.002 . 1 . . . . . 10 PHE CD1 . 51285 1 29 . 1 . 1 10 10 PHE CD2 C 13 130.830 0.000 . 1 . . . . . 10 PHE CD2 . 51285 1 30 . 1 . 1 11 11 GLN C C 13 172.272 0.000 . 1 . . . . . 11 GLN C . 51285 1 31 . 1 . 1 11 11 GLN CA C 13 49.698 0.031 . 1 . . . . . 11 GLN CA . 51285 1 32 . 1 . 1 11 11 GLN CB C 13 31.547 0.027 . 1 . . . . . 11 GLN CB . 51285 1 33 . 1 . 1 11 11 GLN CG C 13 33.762 0.060 . 1 . . . . . 11 GLN CG . 51285 1 34 . 1 . 1 12 12 GLY C C 13 169.897 0.000 . 1 . . . . . 12 GLY C . 51285 1 35 . 1 . 1 12 12 GLY CA C 13 45.877 0.015 . 1 . . . . . 12 GLY CA . 51285 1 36 . 1 . 1 13 13 ALA C C 13 173.231 0.064 . 1 . . . . . 13 ALA C . 51285 1 37 . 1 . 1 13 13 ALA CA C 13 47.151 0.008 . 1 . . . . . 13 ALA CA . 51285 1 38 . 1 . 1 13 13 ALA CB C 13 21.162 0.031 . 1 . . . . . 13 ALA CB . 51285 1 39 . 1 . 1 14 14 GLY C C 13 167.961 0.015 . 1 . . . . . 14 GLY C . 51285 1 40 . 1 . 1 14 14 GLY CA C 13 43.005 0.029 . 1 . . . . . 14 GLY CA . 51285 1 41 . 1 . 1 14 14 GLY N N 15 107.303 0.064 . 1 . . . . . 14 GLY N . 51285 1 42 . 1 . 1 15 15 ASP C C 13 175.507 0.097 . 1 . . . . . 15 ASP C . 51285 1 43 . 1 . 1 15 15 ASP CA C 13 48.869 0.034 . 1 . . . . . 15 ASP CA . 51285 1 44 . 1 . 1 15 15 ASP CB C 13 38.808 0.029 . 1 . . . . . 15 ASP CB . 51285 1 45 . 1 . 1 15 15 ASP CG C 13 177.617 0.121 . 1 . . . . . 15 ASP CG . 51285 1 46 . 1 . 1 15 15 ASP N N 15 118.918 0.038 . 1 . . . . . 15 ASP N . 51285 1 47 . 1 . 1 16 16 MET C C 13 171.941 0.000 . 1 . . . . . 16 MET C . 51285 1 48 . 1 . 1 16 16 MET CA C 13 56.761 0.001 . 1 . . . . . 16 MET CA . 51285 1 49 . 1 . 1 16 16 MET CB C 13 29.695 0.000 . 1 . . . . . 16 MET CB . 51285 1 50 . 1 . 1 16 16 MET CG C 13 28.190 0.000 . 1 . . . . . 16 MET CG . 51285 1 51 . 1 . 1 16 16 MET N N 15 128.849 0.000 . 1 . . . . . 16 MET N . 51285 1 52 . 1 . 1 17 17 TRP C C 13 173.390 0.012 . 1 . . . . . 17 TRP C . 51285 1 53 . 1 . 1 17 17 TRP CA C 13 55.626 0.002 . 1 . . . . . 17 TRP CA . 51285 1 54 . 1 . 1 17 17 TRP CB C 13 31.400 0.004 . 1 . . . . . 17 TRP CB . 51285 1 55 . 1 . 1 17 17 TRP CG C 13 109.238 0.068 . 1 . . . . . 17 TRP CG . 51285 1 56 . 1 . 1 17 17 TRP CD2 C 13 124.312 0.000 . 1 . . . . . 17 TRP CD2 . 51285 1 57 . 1 . 1 17 17 TRP CE2 C 13 135.511 0.000 . 1 . . . . . 17 TRP CE2 . 51285 1 58 . 1 . 1 17 17 TRP CZ2 C 13 117.544 0.000 . 1 . . . . . 17 TRP CZ2 . 51285 1 59 . 1 . 1 18 18 ARG C C 13 169.755 0.013 . 1 . . . . . 18 ARG C . 51285 1 60 . 1 . 1 18 18 ARG CA C 13 52.308 0.034 . 1 . . . . . 18 ARG CA . 51285 1 61 . 1 . 1 18 18 ARG CB C 13 32.408 0.047 . 1 . . . . . 18 ARG CB . 51285 1 62 . 1 . 1 18 18 ARG CG C 13 24.835 0.039 . 1 . . . . . 18 ARG CG . 51285 1 63 . 1 . 1 18 18 ARG CD C 13 41.584 0.050 . 1 . . . . . 18 ARG CD . 51285 1 64 . 1 . 1 18 18 ARG CZ C 13 157.199 0.000 . 1 . . . . . 18 ARG CZ . 51285 1 65 . 1 . 1 19 19 ALA C C 13 172.403 0.000 . 1 . . . . . 19 ALA C . 51285 1 66 . 1 . 1 19 19 ALA CA C 13 46.900 0.052 . 1 . . . . . 19 ALA CA . 51285 1 67 . 1 . 1 19 19 ALA CB C 13 19.618 0.021 . 1 . . . . . 19 ALA CB . 51285 1 68 . 1 . 1 20 20 TYR C C 13 172.505 0.000 . 1 . . . . . 20 TYR C . 51285 1 69 . 1 . 1 20 20 TYR CA C 13 49.703 0.014 . 1 . . . . . 20 TYR CA . 51285 1 70 . 1 . 1 20 20 TYR CB C 13 35.141 0.000 . 1 . . . . . 20 TYR CB . 51285 1 71 . 1 . 1 20 20 TYR CG C 13 124.542 0.000 . 1 . . . . . 20 TYR CG . 51285 1 72 . 1 . 1 20 20 TYR CD1 C 13 131.359 0.000 . 1 . . . . . 20 TYR CD1 . 51285 1 73 . 1 . 1 20 20 TYR CD2 C 13 131.359 0.000 . 1 . . . . . 20 TYR CD2 . 51285 1 74 . 1 . 1 20 20 TYR CE1 C 13 115.731 0.000 . 1 . . . . . 20 TYR CE1 . 51285 1 75 . 1 . 1 20 20 TYR CE2 C 13 115.731 0.000 . 1 . . . . . 20 TYR CE2 . 51285 1 76 . 1 . 1 20 20 TYR N N 15 122.555 0.000 . 1 . . . . . 20 TYR N . 51285 1 77 . 1 . 1 21 21 THR CA C 13 55.094 0.028 . 1 . . . . . 21 THR CA . 51285 1 78 . 1 . 1 21 21 THR CB C 13 66.492 0.021 . 1 . . . . . 21 THR CB . 51285 1 79 . 1 . 1 22 22 ASP C C 13 170.793 0.011 . 1 . . . . . 22 ASP C . 51285 1 80 . 1 . 1 22 22 ASP CA C 13 51.859 0.037 . 1 . . . . . 22 ASP CA . 51285 1 81 . 1 . 1 22 22 ASP CB C 13 42.240 0.038 . 1 . . . . . 22 ASP CB . 51285 1 82 . 1 . 1 22 22 ASP CG C 13 173.678 0.001 . 1 . . . . . 22 ASP CG . 51285 1 83 . 1 . 1 24 24 LYS C C 13 172.223 0.000 . 1 . . . . . 24 LYS C . 51285 1 84 . 1 . 1 24 24 LYS CA C 13 52.131 0.017 . 1 . . . . . 24 LYS CA . 51285 1 85 . 1 . 1 24 24 LYS CB C 13 34.667 0.003 . 1 . . . . . 24 LYS CB . 51285 1 86 . 1 . 1 24 24 LYS CD C 13 28.026 0.000 . 1 . . . . . 24 LYS CD . 51285 1 87 . 1 . 1 24 24 LYS CE C 13 39.282 0.000 . 1 . . . . . 24 LYS CE . 51285 1 88 . 1 . 1 25 25 GLU C C 13 171.350 0.014 . 1 . . . . . 25 GLU C . 51285 1 89 . 1 . 1 25 25 GLU CA C 13 53.171 0.001 . 1 . . . . . 25 GLU CA . 51285 1 90 . 1 . 1 25 25 GLU CG C 13 37.114 0.054 . 1 . . . . . 25 GLU CG . 51285 1 91 . 1 . 1 25 25 GLU CD C 13 180.146 0.025 . 1 . . . . . 25 GLU CD . 51285 1 92 . 1 . 1 26 26 ALA C C 13 173.538 0.000 . 1 . . . . . 26 ALA C . 51285 1 93 . 1 . 1 26 26 ALA CA C 13 47.366 0.024 . 1 . . . . . 26 ALA CA . 51285 1 94 . 1 . 1 26 26 ALA CB C 13 21.067 0.059 . 1 . . . . . 26 ALA CB . 51285 1 95 . 1 . 1 26 26 ALA N N 15 119.881 0.000 . 1 . . . . . 26 ALA N . 51285 1 96 . 1 . 1 27 27 GLY C C 13 168.901 0.000 . 1 . . . . . 27 GLY C . 51285 1 97 . 1 . 1 27 27 GLY CA C 13 43.005 0.017 . 1 . . . . . 27 GLY CA . 51285 1 98 . 1 . 1 28 28 TRP C C 13 171.985 0.000 . 1 . . . . . 28 TRP C . 51285 1 99 . 1 . 1 28 28 TRP CA C 13 53.822 0.000 . 1 . . . . . 28 TRP CA . 51285 1 100 . 1 . 1 28 28 TRP CG C 13 109.371 0.000 . 1 . . . . . 28 TRP CG . 51285 1 101 . 1 . 1 28 28 TRP CD1 C 13 126.300 0.000 . 1 . . . . . 28 TRP CD1 . 51285 1 102 . 1 . 1 28 28 TRP CE2 C 13 136.022 0.000 . 1 . . . . . 28 TRP CE2 . 51285 1 103 . 1 . 1 28 28 TRP CZ3 C 13 119.513 0.000 . 1 . . . . . 28 TRP CZ3 . 51285 1 104 . 1 . 1 30 30 ASP C C 13 172.707 0.000 . 1 . . . . . 30 ASP C . 51285 1 105 . 1 . 1 30 30 ASP CA C 13 52.466 0.000 . 1 . . . . . 30 ASP CA . 51285 1 106 . 1 . 1 30 30 ASP CB C 13 39.339 0.033 . 1 . . . . . 30 ASP CB . 51285 1 107 . 1 . 1 30 30 ASP N N 15 127.751 0.028 . 1 . . . . . 30 ASP N . 51285 1 108 . 1 . 1 31 31 GLY C C 13 173.348 0.000 . 1 . . . . . 31 GLY C . 51285 1 109 . 1 . 1 31 31 GLY CA C 13 47.267 0.095 . 1 . . . . . 31 GLY CA . 51285 1 110 . 1 . 1 31 31 GLY N N 15 118.269 0.010 . 1 . . . . . 31 GLY N . 51285 1 111 . 1 . 1 32 32 ASP C C 13 170.274 0.000 . 1 . . . . . 32 ASP C . 51285 1 112 . 1 . 1 32 32 ASP CA C 13 53.850 0.054 . 1 . . . . . 32 ASP CA . 51285 1 113 . 1 . 1 32 32 ASP CB C 13 40.329 0.050 . 1 . . . . . 32 ASP CB . 51285 1 114 . 1 . 1 32 32 ASP N N 15 126.155 0.040 . 1 . . . . . 32 ASP N . 51285 1 115 . 1 . 1 43 43 ALA C C 13 172.101 0.000 . 1 . . . . . 43 ALA C . 51285 1 116 . 1 . 1 43 43 ALA CA C 13 46.765 0.023 . 1 . . . . . 43 ALA CA . 51285 1 117 . 1 . 1 43 43 ALA CB C 13 19.511 0.000 . 1 . . . . . 43 ALA CB . 51285 1 118 . 1 . 1 44 44 ALA C C 13 172.299 0.000 . 1 . . . . . 44 ALA C . 51285 1 119 . 1 . 1 44 44 ALA CA C 13 46.916 0.005 . 1 . . . . . 44 ALA CA . 51285 1 120 . 1 . 1 44 44 ALA CB C 13 19.446 0.000 . 1 . . . . . 44 ALA CB . 51285 1 121 . 1 . 1 45 45 GLN C C 13 170.829 0.000 . 1 . . . . . 45 GLN C . 51285 1 122 . 1 . 1 45 45 GLN CA C 13 51.889 0.013 . 1 . . . . . 45 GLN CA . 51285 1 123 . 1 . 1 45 45 GLN CB C 13 29.161 0.001 . 1 . . . . . 45 GLN CB . 51285 1 124 . 1 . 1 45 45 GLN CG C 13 35.673 0.009 . 1 . . . . . 45 GLN CG . 51285 1 125 . 1 . 1 46 46 ARG CA C 13 51.717 0.042 . 1 . . . . . 46 ARG CA . 51285 1 126 . 1 . 1 46 46 ARG CB C 13 33.462 0.010 . 1 . . . . . 46 ARG CB . 51285 1 127 . 1 . 1 46 46 ARG CD C 13 42.309 0.012 . 1 . . . . . 46 ARG CD . 51285 1 128 . 1 . 1 46 46 ARG N N 15 123.746 0.006 . 1 . . . . . 46 ARG N . 51285 1 129 . 1 . 1 47 47 GLY C C 13 166.033 0.000 . 1 . . . . . 47 GLY C . 51285 1 130 . 1 . 1 47 47 GLY CA C 13 42.971 0.090 . 1 . . . . . 47 GLY CA . 51285 1 131 . 1 . 1 48 48 PRO CA C 13 59.404 0.001 . 1 . . . . . 48 PRO CA . 51285 1 132 . 1 . 1 48 48 PRO CB C 13 30.922 0.000 . 1 . . . . . 48 PRO CB . 51285 1 133 . 1 . 1 48 48 PRO CD C 13 47.677 0.016 . 1 . . . . . 48 PRO CD . 51285 1 134 . 1 . 1 49 49 GLY C C 13 172.343 0.000 . 1 . . . . . 49 GLY C . 51285 1 135 . 1 . 1 49 49 GLY CA C 13 45.866 0.053 . 1 . . . . . 49 GLY CA . 51285 1 136 . 1 . 1 50 50 GLY C C 13 168.095 0.015 . 1 . . . . . 50 GLY C . 51285 1 137 . 1 . 1 50 50 GLY CA C 13 42.857 0.002 . 1 . . . . . 50 GLY CA . 51285 1 138 . 1 . 1 51 51 VAL C C 13 169.377 0.000 . 1 . . . . . 51 VAL C . 51285 1 139 . 1 . 1 51 51 VAL CA C 13 58.764 0.036 . 1 . . . . . 51 VAL CA . 51285 1 140 . 1 . 1 51 51 VAL CB C 13 32.965 0.014 . 1 . . . . . 51 VAL CB . 51285 1 141 . 1 . 1 51 51 VAL CG1 C 13 18.722 0.000 . 2 . . . . . 51 VAL CG1 . 51285 1 142 . 1 . 1 51 51 VAL CG2 C 13 18.835 0.027 . 2 . . . . . 51 VAL CG2 . 51285 1 143 . 1 . 1 52 52 TRP C C 13 171.486 0.015 . 1 . . . . . 52 TRP C . 51285 1 144 . 1 . 1 52 52 TRP CA C 13 55.230 0.019 . 1 . . . . . 52 TRP CA . 51285 1 145 . 1 . 1 52 52 TRP CB C 13 29.624 0.006 . 1 . . . . . 52 TRP CB . 51285 1 146 . 1 . 1 52 52 TRP CD1 C 13 127.783 0.000 . 1 . . . . . 52 TRP CD1 . 51285 1 147 . 1 . 1 52 52 TRP CE2 C 13 135.557 0.000 . 1 . . . . . 52 TRP CE2 . 51285 1 148 . 1 . 1 52 52 TRP CE3 C 13 121.979 0.000 . 1 . . . . . 52 TRP CE3 . 51285 1 149 . 1 . 1 52 52 TRP CZ2 C 13 116.677 0.000 . 1 . . . . . 52 TRP CZ2 . 51285 1 150 . 1 . 1 52 52 TRP CZ3 C 13 119.722 0.000 . 1 . . . . . 52 TRP CZ3 . 51285 1 151 . 1 . 1 52 52 TRP N N 15 129.688 0.000 . 1 . . . . . 52 TRP N . 51285 1 152 . 1 . 1 53 53 ALA CA C 13 48.013 0.018 . 1 . . . . . 53 ALA CA . 51285 1 153 . 1 . 1 53 53 ALA CB C 13 17.733 0.011 . 1 . . . . . 53 ALA CB . 51285 1 154 . 1 . 1 54 54 ALA C C 13 172.707 0.000 . 1 . . . . . 54 ALA C . 51285 1 155 . 1 . 1 54 54 ALA CA C 13 49.506 0.011 . 1 . . . . . 54 ALA CA . 51285 1 156 . 1 . 1 54 54 ALA CB C 13 16.920 0.000 . 1 . . . . . 54 ALA CB . 51285 1 157 . 1 . 1 55 55 GLU C C 13 173.342 0.000 . 1 . . . . . 55 GLU C . 51285 1 158 . 1 . 1 55 55 GLU CA C 13 50.928 0.040 . 1 . . . . . 55 GLU CA . 51285 1 159 . 1 . 1 55 55 GLU CB C 13 30.651 0.002 . 1 . . . . . 55 GLU CB . 51285 1 160 . 1 . 1 55 55 GLU CG C 13 32.975 0.010 . 1 . . . . . 55 GLU CG . 51285 1 161 . 1 . 1 56 56 LYS C C 13 171.763 0.000 . 1 . . . . . 56 LYS C . 51285 1 162 . 1 . 1 56 56 LYS CA C 13 54.418 0.038 . 1 . . . . . 56 LYS CA . 51285 1 163 . 1 . 1 56 56 LYS CB C 13 34.028 0.000 . 1 . . . . . 56 LYS CB . 51285 1 164 . 1 . 1 56 56 LYS CG C 13 24.827 0.072 . 1 . . . . . 56 LYS CG . 51285 1 165 . 1 . 1 56 56 LYS N N 15 125.646 0.065 . 1 . . . . . 56 LYS N . 51285 1 166 . 1 . 1 57 57 ILE CA C 13 57.491 0.036 . 1 . . . . . 57 ILE CA . 51285 1 167 . 1 . 1 57 57 ILE CB C 13 37.406 0.025 . 1 . . . . . 57 ILE CB . 51285 1 168 . 1 . 1 57 57 ILE CG2 C 13 16.795 0.006 . 1 . . . . . 57 ILE CG2 . 51285 1 169 . 1 . 1 57 57 ILE CD1 C 13 11.530 0.000 . 1 . . . . . 57 ILE CD1 . 51285 1 170 . 1 . 1 58 58 SER C C 13 172.170 0.000 . 1 . . . . . 58 SER C . 51285 1 171 . 1 . 1 58 58 SER CA C 13 52.926 0.000 . 1 . . . . . 58 SER CA . 51285 1 172 . 1 . 1 58 58 SER CB C 13 62.693 0.006 . 1 . . . . . 58 SER CB . 51285 1 173 . 1 . 1 59 59 ASP C C 13 173.672 0.000 . 1 . . . . . 59 ASP C . 51285 1 174 . 1 . 1 59 59 ASP CA C 13 51.650 0.014 . 1 . . . . . 59 ASP CA . 51285 1 175 . 1 . 1 59 59 ASP CB C 13 39.122 0.005 . 1 . . . . . 59 ASP CB . 51285 1 stop_ save_