data_26550 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 26550 _Entry.Title ; Sequence-specific solid-state NMR assignments of the mouse ASC PYRIN domain in its filament form ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2015-03-31 _Entry.Accession_date 2015-03-31 _Entry.Last_release_date 2015-10-12 _Entry.Original_release_date 2015-10-12 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLID-STATE _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 Francesco Ravotti . . . . 26550 2 Lorenzo Sborgi . . . . 26550 3 Riccardo Cadalbert . . . . 26550 4 Matthias Huber . . . . 26550 5 Sebastian Hiller . . . . 26550 6 Beat Meier . H. . . 26550 7 Anja Boeckmann . . . . 26550 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 26550 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 395 26550 '15N chemical shifts' 89 26550 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 2 . 2016-06-30 2015-10-12 . update BMRB 'update entry citation' 26550 1 . 2015-10-12 2015-10-12 . original author 'original release' 26550 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 26550 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 26464513 _Citation.Full_citation . _Citation.Title ; Structure and assembly of the mouse ASC inflammasome by combined NMR spectroscopy and cryo-electron microscopy ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Proc. Natl. Acad. Sci. U. S. A.' _Citation.Journal_name_full . _Citation.Journal_volume 112 _Citation.Journal_issue 43 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 13237 _Citation.Page_last 13242 _Citation.Year 2015 _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 Lorenzo Sborgi . . . . 26550 1 2 Francesco Ravotti . . . . 26550 1 3 Venkata Dandey . P. . . 26550 1 4 Mathias Dick . S. . . 26550 1 5 Adam Mazur . . . . 26550 1 6 Sina Reckel . . . . 26550 1 7 Mohamed Chami . . . . 26550 1 8 Sebastian Scherer . . . . 26550 1 9 Matthias Huber . . . . 26550 1 10 Anja Bockmann . . . . 26550 1 11 Edward Egelman . H. . . 26550 1 12 Henning Stahlberg . . . . 26550 1 13 Petr Broz . . . . 26550 1 14 Beat Meier . H. . . 26550 1 15 Sebastian Hiller . . . . 26550 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 26550 _Assembly.ID 1 _Assembly.Name 'Mouse ASC PYD' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'Mouse ASC PYD' 1 $Mouse_ASC_PYD A . yes native no no . . . 26550 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Mouse_ASC_PYD _Entity.Sf_category entity _Entity.Sf_framecode Mouse_ASC_PYD _Entity.Entry_ID 26550 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Mouse_ASC_PYD _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 ; MGRARDAILDALENLSGDEL KKFKMKLLTVQLREGYGRIP RGALLQMDAIDLTDKLVSYY LESYGLELTMTVLRDMGLQE LAEQLQTTKEE ; _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 91 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MET . 26550 1 2 . GLY . 26550 1 3 . ARG . 26550 1 4 . ALA . 26550 1 5 . ARG . 26550 1 6 . ASP . 26550 1 7 . ALA . 26550 1 8 . ILE . 26550 1 9 . LEU . 26550 1 10 . ASP . 26550 1 11 . ALA . 26550 1 12 . LEU . 26550 1 13 . GLU . 26550 1 14 . ASN . 26550 1 15 . LEU . 26550 1 16 . SER . 26550 1 17 . GLY . 26550 1 18 . ASP . 26550 1 19 . GLU . 26550 1 20 . LEU . 26550 1 21 . LYS . 26550 1 22 . LYS . 26550 1 23 . PHE . 26550 1 24 . LYS . 26550 1 25 . MET . 26550 1 26 . LYS . 26550 1 27 . LEU . 26550 1 28 . LEU . 26550 1 29 . THR . 26550 1 30 . VAL . 26550 1 31 . GLN . 26550 1 32 . LEU . 26550 1 33 . ARG . 26550 1 34 . GLU . 26550 1 35 . GLY . 26550 1 36 . TYR . 26550 1 37 . GLY . 26550 1 38 . ARG . 26550 1 39 . ILE . 26550 1 40 . PRO . 26550 1 41 . ARG . 26550 1 42 . GLY . 26550 1 43 . ALA . 26550 1 44 . LEU . 26550 1 45 . LEU . 26550 1 46 . GLN . 26550 1 47 . MET . 26550 1 48 . ASP . 26550 1 49 . ALA . 26550 1 50 . ILE . 26550 1 51 . ASP . 26550 1 52 . LEU . 26550 1 53 . THR . 26550 1 54 . ASP . 26550 1 55 . LYS . 26550 1 56 . LEU . 26550 1 57 . VAL . 26550 1 58 . SER . 26550 1 59 . TYR . 26550 1 60 . TYR . 26550 1 61 . LEU . 26550 1 62 . GLU . 26550 1 63 . SER . 26550 1 64 . TYR . 26550 1 65 . GLY . 26550 1 66 . LEU . 26550 1 67 . GLU . 26550 1 68 . LEU . 26550 1 69 . THR . 26550 1 70 . MET . 26550 1 71 . THR . 26550 1 72 . VAL . 26550 1 73 . LEU . 26550 1 74 . ARG . 26550 1 75 . ASP . 26550 1 76 . MET . 26550 1 77 . GLY . 26550 1 78 . LEU . 26550 1 79 . GLN . 26550 1 80 . GLU . 26550 1 81 . LEU . 26550 1 82 . ALA . 26550 1 83 . GLU . 26550 1 84 . GLN . 26550 1 85 . LEU . 26550 1 86 . GLN . 26550 1 87 . THR . 26550 1 88 . THR . 26550 1 89 . LYS . 26550 1 90 . GLU . 26550 1 91 . GLU . 26550 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 . MET 1 1 26550 1 . GLY 2 2 26550 1 . ARG 3 3 26550 1 . ALA 4 4 26550 1 . ARG 5 5 26550 1 . ASP 6 6 26550 1 . ALA 7 7 26550 1 . ILE 8 8 26550 1 . LEU 9 9 26550 1 . ASP 10 10 26550 1 . ALA 11 11 26550 1 . LEU 12 12 26550 1 . GLU 13 13 26550 1 . ASN 14 14 26550 1 . LEU 15 15 26550 1 . SER 16 16 26550 1 . GLY 17 17 26550 1 . ASP 18 18 26550 1 . GLU 19 19 26550 1 . LEU 20 20 26550 1 . LYS 21 21 26550 1 . LYS 22 22 26550 1 . PHE 23 23 26550 1 . LYS 24 24 26550 1 . MET 25 25 26550 1 . LYS 26 26 26550 1 . LEU 27 27 26550 1 . LEU 28 28 26550 1 . THR 29 29 26550 1 . VAL 30 30 26550 1 . GLN 31 31 26550 1 . LEU 32 32 26550 1 . ARG 33 33 26550 1 . GLU 34 34 26550 1 . GLY 35 35 26550 1 . TYR 36 36 26550 1 . GLY 37 37 26550 1 . ARG 38 38 26550 1 . ILE 39 39 26550 1 . PRO 40 40 26550 1 . ARG 41 41 26550 1 . GLY 42 42 26550 1 . ALA 43 43 26550 1 . LEU 44 44 26550 1 . LEU 45 45 26550 1 . GLN 46 46 26550 1 . MET 47 47 26550 1 . ASP 48 48 26550 1 . ALA 49 49 26550 1 . ILE 50 50 26550 1 . ASP 51 51 26550 1 . LEU 52 52 26550 1 . THR 53 53 26550 1 . ASP 54 54 26550 1 . LYS 55 55 26550 1 . LEU 56 56 26550 1 . VAL 57 57 26550 1 . SER 58 58 26550 1 . TYR 59 59 26550 1 . TYR 60 60 26550 1 . LEU 61 61 26550 1 . GLU 62 62 26550 1 . SER 63 63 26550 1 . TYR 64 64 26550 1 . GLY 65 65 26550 1 . LEU 66 66 26550 1 . GLU 67 67 26550 1 . LEU 68 68 26550 1 . THR 69 69 26550 1 . MET 70 70 26550 1 . THR 71 71 26550 1 . VAL 72 72 26550 1 . LEU 73 73 26550 1 . ARG 74 74 26550 1 . ASP 75 75 26550 1 . MET 76 76 26550 1 . GLY 77 77 26550 1 . LEU 78 78 26550 1 . GLN 79 79 26550 1 . GLU 80 80 26550 1 . LEU 81 81 26550 1 . ALA 82 82 26550 1 . GLU 83 83 26550 1 . GLN 84 84 26550 1 . LEU 85 85 26550 1 . GLN 86 86 26550 1 . THR 87 87 26550 1 . THR 88 88 26550 1 . LYS 89 89 26550 1 . GLU 90 90 26550 1 . GLU 91 91 26550 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 26550 _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 $Mouse_ASC_PYD . 10090 organism . 'Mus musculus' Mouse . . Eukaryota Metazoa Mus musculus . . . . . . . . . . . . . 26550 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 26550 _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 $Mouse_ASC_PYD . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pET28a . . . 26550 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 26550 _Sample.ID 1 _Sample.Type solid _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system ethanol/water _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 'Mouse ASC PYD' '[U-100% 13C; U-100% 15N]' . . 1 $Mouse_ASC_PYD . . 20 . . mg . . . . 26550 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 26550 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7.5 . pH 26550 1 pressure 1 . atm 26550 1 temperature 273 . K 26550 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 26550 _Software.ID 1 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 26550 1 CCPN . . 26550 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 26550 1 'data analysis' 26550 1 processing 26550 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 26550 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 850 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 26550 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 850 . . . 26550 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 26550 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_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.Entry_ID _Experiment.Experiment_list_ID 1 NCACX no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26550 1 2 NCOCX no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26550 1 3 NCACB no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26550 1 4 CANCO no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26550 1 5 CCC no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26550 1 6 NCA no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26550 1 7 NCO no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26550 1 8 20msDARR no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26550 1 9 N(CO)CACB no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26550 1 10 CAN(CO)CA no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26550 1 11 N(CA)CBCX no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26550 1 12 100msPDSD no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26550 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 26550 _Chem_shift_reference.ID 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 . . . . . 26550 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 26550 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 26550 _Assigned_chem_shift_list.ID 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 $chemical_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 NCACX . . . 26550 1 2 NCOCX . . . 26550 1 3 NCACB . . . 26550 1 4 CANCO . . . 26550 1 5 CCC . . . 26550 1 6 NCA . . . 26550 1 7 NCO . . . 26550 1 8 20msDARR . . . 26550 1 9 N(CO)CACB . . . 26550 1 10 CAN(CO)CA . . . 26550 1 11 N(CA)CBCX . . . 26550 1 12 100msPDSD . . . 26550 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_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.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 ARG C C 13 177.610 0.000 . 1 . . . . 3 ARG C . 26550 1 2 . 1 1 4 4 ALA C C 13 179.543 0.046 . 1 . . . . 4 ALA C . 26550 1 3 . 1 1 4 4 ALA CA C 13 56.301 0.055 . 1 . . . . 4 ALA CA . 26550 1 4 . 1 1 4 4 ALA CB C 13 18.606 0.051 . 1 . . . . 4 ALA CB . 26550 1 5 . 1 1 4 4 ALA N N 15 126.084 0.171 . 1 . . . . 4 ALA N . 26550 1 6 . 1 1 5 5 ARG C C 13 177.439 0.145 . 1 . . . . 5 ARG C . 26550 1 7 . 1 1 5 5 ARG CA C 13 59.652 0.053 . 1 . . . . 5 ARG CA . 26550 1 8 . 1 1 5 5 ARG CB C 13 30.675 0.054 . 1 . . . . 5 ARG CB . 26550 1 9 . 1 1 5 5 ARG N N 15 113.848 0.155 . 1 . . . . 5 ARG N . 26550 1 10 . 1 1 6 6 ASP C C 13 177.989 0.062 . 1 . . . . 6 ASP C . 26550 1 11 . 1 1 6 6 ASP CA C 13 57.238 0.083 . 1 . . . . 6 ASP CA . 26550 1 12 . 1 1 6 6 ASP CB C 13 40.768 0.119 . 1 . . . . 6 ASP CB . 26550 1 13 . 1 1 6 6 ASP N N 15 114.786 0.161 . 1 . . . . 6 ASP N . 26550 1 14 . 1 1 7 7 ALA C C 13 180.164 0.070 . 1 . . . . 7 ALA C . 26550 1 15 . 1 1 7 7 ALA CA C 13 54.613 0.082 . 1 . . . . 7 ALA CA . 26550 1 16 . 1 1 7 7 ALA CB C 13 19.000 0.106 . 1 . . . . 7 ALA CB . 26550 1 17 . 1 1 7 7 ALA N N 15 121.826 0.128 . 1 . . . . 7 ALA N . 26550 1 18 . 1 1 8 8 ILE C C 13 176.876 0.100 . 1 . . . . 8 ILE C . 26550 1 19 . 1 1 8 8 ILE CA C 13 66.101 0.075 . 1 . . . . 8 ILE CA . 26550 1 20 . 1 1 8 8 ILE CB C 13 38.374 0.043 . 1 . . . . 8 ILE CB . 26550 1 21 . 1 1 8 8 ILE CG1 C 13 30.644 0.055 . 1 . . . . 8 ILE CG1 . 26550 1 22 . 1 1 8 8 ILE CG2 C 13 17.574 0.043 . 1 . . . . 8 ILE CG2 . 26550 1 23 . 1 1 8 8 ILE CD1 C 13 13.159 0.068 . 1 . . . . 8 ILE CD1 . 26550 1 24 . 1 1 8 8 ILE N N 15 119.666 0.145 . 1 . . . . 8 ILE N . 26550 1 25 . 1 1 9 9 LEU C C 13 177.692 0.065 . 1 . . . . 9 LEU C . 26550 1 26 . 1 1 9 9 LEU CA C 13 58.044 0.071 . 1 . . . . 9 LEU CA . 26550 1 27 . 1 1 9 9 LEU CB C 13 39.998 0.077 . 1 . . . . 9 LEU CB . 26550 1 28 . 1 1 9 9 LEU CG C 13 26.870 0.042 . 1 . . . . 9 LEU CG . 26550 1 29 . 1 1 9 9 LEU CD1 C 13 26.296 0.112 . 2 . . . . 9 LEU CD1 . 26550 1 30 . 1 1 9 9 LEU CD2 C 13 24.142 0.046 . 2 . . . . 9 LEU CD2 . 26550 1 31 . 1 1 9 9 LEU N N 15 119.932 0.070 . 1 . . . . 9 LEU N . 26550 1 32 . 1 1 10 10 ASP C C 13 178.074 0.016 . 1 . . . . 10 ASP C . 26550 1 33 . 1 1 10 10 ASP CA C 13 57.093 0.089 . 1 . . . . 10 ASP CA . 26550 1 34 . 1 1 10 10 ASP CB C 13 42.326 0.019 . 1 . . . . 10 ASP CB . 26550 1 35 . 1 1 10 10 ASP CG C 13 179.517 0.041 . 1 . . . . 10 ASP CG . 26550 1 36 . 1 1 10 10 ASP N N 15 116.100 0.069 . 1 . . . . 10 ASP N . 26550 1 37 . 1 1 11 11 ALA C C 13 179.425 0.035 . 1 . . . . 11 ALA C . 26550 1 38 . 1 1 11 11 ALA CA C 13 54.979 0.093 . 1 . . . . 11 ALA CA . 26550 1 39 . 1 1 11 11 ALA CB C 13 17.781 0.081 . 1 . . . . 11 ALA CB . 26550 1 40 . 1 1 11 11 ALA N N 15 119.025 0.072 . 1 . . . . 11 ALA N . 26550 1 41 . 1 1 12 12 LEU C C 13 181.254 0.043 . 1 . . . . 12 LEU C . 26550 1 42 . 1 1 12 12 LEU CA C 13 57.627 0.063 . 1 . . . . 12 LEU CA . 26550 1 43 . 1 1 12 12 LEU CB C 13 41.106 0.099 . 1 . . . . 12 LEU CB . 26550 1 44 . 1 1 12 12 LEU CG C 13 26.191 0.117 . 1 . . . . 12 LEU CG . 26550 1 45 . 1 1 12 12 LEU CD1 C 13 20.663 0.055 . 2 . . . . 12 LEU CD1 . 26550 1 46 . 1 1 12 12 LEU CD2 C 13 25.362 0.068 . 2 . . . . 12 LEU CD2 . 26550 1 47 . 1 1 12 12 LEU N N 15 115.741 0.129 . 1 . . . . 12 LEU N . 26550 1 48 . 1 1 13 13 GLU C C 13 177.502 0.056 . 1 . . . . 13 GLU C . 26550 1 49 . 1 1 13 13 GLU CA C 13 58.359 0.073 . 1 . . . . 13 GLU CA . 26550 1 50 . 1 1 13 13 GLU CB C 13 30.045 0.085 . 1 . . . . 13 GLU CB . 26550 1 51 . 1 1 13 13 GLU CG C 13 37.459 0.084 . 1 . . . . 13 GLU CG . 26550 1 52 . 1 1 13 13 GLU CD C 13 183.206 0.045 . 1 . . . . 13 GLU CD . 26550 1 53 . 1 1 13 13 GLU N N 15 117.365 0.081 . 1 . . . . 13 GLU N . 26550 1 54 . 1 1 14 14 ASN C C 13 173.503 0.065 . 1 . . . . 14 ASN C . 26550 1 55 . 1 1 14 14 ASN CA C 13 54.163 0.121 . 1 . . . . 14 ASN CA . 26550 1 56 . 1 1 14 14 ASN CB C 13 41.111 0.117 . 1 . . . . 14 ASN CB . 26550 1 57 . 1 1 14 14 ASN N N 15 116.823 0.142 . 1 . . . . 14 ASN N . 26550 1 58 . 1 1 15 15 LEU C C 13 177.371 0.076 . 1 . . . . 15 LEU C . 26550 1 59 . 1 1 15 15 LEU CA C 13 54.116 0.068 . 1 . . . . 15 LEU CA . 26550 1 60 . 1 1 15 15 LEU CB C 13 41.680 0.107 . 1 . . . . 15 LEU CB . 26550 1 61 . 1 1 15 15 LEU CG C 13 26.017 0.110 . 1 . . . . 15 LEU CG . 26550 1 62 . 1 1 15 15 LEU CD1 C 13 23.963 0.111 . 2 . . . . 15 LEU CD1 . 26550 1 63 . 1 1 15 15 LEU CD2 C 13 26.276 0.071 . 2 . . . . 15 LEU CD2 . 26550 1 64 . 1 1 15 15 LEU N N 15 120.591 0.107 . 1 . . . . 15 LEU N . 26550 1 65 . 1 1 16 16 SER C C 13 174.964 0.042 . 1 . . . . 16 SER C . 26550 1 66 . 1 1 16 16 SER CA C 13 57.057 0.041 . 1 . . . . 16 SER CA . 26550 1 67 . 1 1 16 16 SER CB C 13 65.002 0.042 . 1 . . . . 16 SER CB . 26550 1 68 . 1 1 16 16 SER N N 15 117.170 0.076 . 1 . . . . 16 SER N . 26550 1 69 . 1 1 17 17 GLY C C 13 177.274 0.028 . 1 . . . . 17 GLY C . 26550 1 70 . 1 1 17 17 GLY CA C 13 47.761 0.045 . 1 . . . . 17 GLY CA . 26550 1 71 . 1 1 17 17 GLY N N 15 108.342 0.054 . 1 . . . . 17 GLY N . 26550 1 72 . 1 1 18 18 ASP C C 13 179.030 0.032 . 1 . . . . 18 ASP C . 26550 1 73 . 1 1 18 18 ASP CA C 13 56.916 0.062 . 1 . . . . 18 ASP CA . 26550 1 74 . 1 1 18 18 ASP CB C 13 40.279 0.029 . 1 . . . . 18 ASP CB . 26550 1 75 . 1 1 18 18 ASP CG C 13 179.602 0.011 . 1 . . . . 18 ASP CG . 26550 1 76 . 1 1 18 18 ASP N N 15 121.121 0.107 . 1 . . . . 18 ASP N . 26550 1 77 . 1 1 19 19 GLU C C 13 178.561 0.046 . 1 . . . . 19 GLU C . 26550 1 78 . 1 1 19 19 GLU CA C 13 58.831 0.037 . 1 . . . . 19 GLU CA . 26550 1 79 . 1 1 19 19 GLU CB C 13 30.209 0.056 . 1 . . . . 19 GLU CB . 26550 1 80 . 1 1 19 19 GLU CG C 13 36.918 0.050 . 1 . . . . 19 GLU CG . 26550 1 81 . 1 1 19 19 GLU CD C 13 181.904 0.070 . 1 . . . . 19 GLU CD . 26550 1 82 . 1 1 19 19 GLU N N 15 121.965 0.115 . 1 . . . . 19 GLU N . 26550 1 83 . 1 1 20 20 LEU C C 13 178.252 0.049 . 1 . . . . 20 LEU C . 26550 1 84 . 1 1 20 20 LEU CA C 13 57.749 0.080 . 1 . . . . 20 LEU CA . 26550 1 85 . 1 1 20 20 LEU CB C 13 40.484 0.083 . 1 . . . . 20 LEU CB . 26550 1 86 . 1 1 20 20 LEU CG C 13 27.254 0.081 . 1 . . . . 20 LEU CG . 26550 1 87 . 1 1 20 20 LEU CD1 C 13 25.548 0.073 . 2 . . . . 20 LEU CD1 . 26550 1 88 . 1 1 20 20 LEU CD2 C 13 23.663 0.047 . 2 . . . . 20 LEU CD2 . 26550 1 89 . 1 1 20 20 LEU N N 15 121.636 0.114 . 1 . . . . 20 LEU N . 26550 1 90 . 1 1 21 21 LYS C C 13 178.919 0.051 . 1 . . . . 21 LYS C . 26550 1 91 . 1 1 21 21 LYS CA C 13 60.600 0.052 . 1 . . . . 21 LYS CA . 26550 1 92 . 1 1 21 21 LYS CB C 13 32.301 0.086 . 1 . . . . 21 LYS CB . 26550 1 93 . 1 1 21 21 LYS CG C 13 25.971 0.099 . 1 . . . . 21 LYS CG . 26550 1 94 . 1 1 21 21 LYS CD C 13 29.741 0.055 . 1 . . . . 21 LYS CD . 26550 1 95 . 1 1 21 21 LYS CE C 13 41.715 0.087 . 1 . . . . 21 LYS CE . 26550 1 96 . 1 1 21 21 LYS N N 15 118.544 0.047 . 1 . . . . 21 LYS N . 26550 1 97 . 1 1 21 21 LYS NZ N 15 34.232 0.000 . 1 . . . . 21 LYS NZ . 26550 1 98 . 1 1 22 22 LYS C C 13 176.112 0.047 . 1 . . . . 22 LYS C . 26550 1 99 . 1 1 22 22 LYS CA C 13 60.259 0.071 . 1 . . . . 22 LYS CA . 26550 1 100 . 1 1 22 22 LYS CB C 13 32.727 0.095 . 1 . . . . 22 LYS CB . 26550 1 101 . 1 1 22 22 LYS CG C 13 25.438 0.081 . 1 . . . . 22 LYS CG . 26550 1 102 . 1 1 22 22 LYS CD C 13 30.289 0.056 . 1 . . . . 22 LYS CD . 26550 1 103 . 1 1 22 22 LYS CE C 13 41.990 0.046 . 1 . . . . 22 LYS CE . 26550 1 104 . 1 1 22 22 LYS N N 15 121.558 0.106 . 1 . . . . 22 LYS N . 26550 1 105 . 1 1 22 22 LYS NZ N 15 35.230 0.000 . 1 . . . . 22 LYS NZ . 26550 1 106 . 1 1 23 23 PHE C C 13 176.548 0.055 . 1 . . . . 23 PHE C . 26550 1 107 . 1 1 23 23 PHE CA C 13 61.417 0.066 . 1 . . . . 23 PHE CA . 26550 1 108 . 1 1 23 23 PHE CB C 13 39.320 0.053 . 1 . . . . 23 PHE CB . 26550 1 109 . 1 1 23 23 PHE CG C 13 138.128 0.062 . 1 . . . . 23 PHE CG . 26550 1 110 . 1 1 23 23 PHE CD1 C 13 132.040 0.034 . 1 . . . . 23 PHE CD1 . 26550 1 111 . 1 1 23 23 PHE CD2 C 13 132.040 0.034 . 1 . . . . 23 PHE CD2 . 26550 1 112 . 1 1 23 23 PHE CE1 C 13 130.318 0.082 . 1 . . . . 23 PHE CE1 . 26550 1 113 . 1 1 23 23 PHE CE2 C 13 130.318 0.082 . 1 . . . . 23 PHE CE2 . 26550 1 114 . 1 1 23 23 PHE CZ C 13 128.578 0.052 . 1 . . . . 23 PHE CZ . 26550 1 115 . 1 1 23 23 PHE N N 15 121.903 0.095 . 1 . . . . 23 PHE N . 26550 1 116 . 1 1 24 24 LYS C C 13 178.029 0.061 . 1 . . . . 24 LYS C . 26550 1 117 . 1 1 24 24 LYS CA C 13 60.595 0.064 . 1 . . . . 24 LYS CA . 26550 1 118 . 1 1 24 24 LYS CB C 13 32.682 0.093 . 1 . . . . 24 LYS CB . 26550 1 119 . 1 1 24 24 LYS CG C 13 27.088 0.073 . 1 . . . . 24 LYS CG . 26550 1 120 . 1 1 24 24 LYS CD C 13 30.209 0.110 . 1 . . . . 24 LYS CD . 26550 1 121 . 1 1 24 24 LYS CE C 13 41.915 0.045 . 1 . . . . 24 LYS CE . 26550 1 122 . 1 1 24 24 LYS N N 15 114.624 0.210 . 1 . . . . 24 LYS N . 26550 1 123 . 1 1 24 24 LYS NZ N 15 32.993 0.000 . 1 . . . . 24 LYS NZ . 26550 1 124 . 1 1 25 25 MET C C 13 179.502 0.062 . 1 . . . . 25 MET C . 26550 1 125 . 1 1 25 25 MET CA C 13 58.787 0.065 . 1 . . . . 25 MET CA . 26550 1 126 . 1 1 25 25 MET CB C 13 32.110 0.100 . 1 . . . . 25 MET CB . 26550 1 127 . 1 1 25 25 MET CG C 13 31.522 0.080 . 1 . . . . 25 MET CG . 26550 1 128 . 1 1 25 25 MET N N 15 117.999 0.216 . 1 . . . . 25 MET N . 26550 1 129 . 1 1 26 26 LYS C C 13 179.536 0.036 . 1 . . . . 26 LYS C . 26550 1 130 . 1 1 26 26 LYS CA C 13 57.296 0.133 . 1 . . . . 26 LYS CA . 26550 1 131 . 1 1 26 26 LYS CB C 13 31.911 0.121 . 1 . . . . 26 LYS CB . 26550 1 132 . 1 1 26 26 LYS CG C 13 25.456 0.094 . 1 . . . . 26 LYS CG . 26550 1 133 . 1 1 26 26 LYS CD C 13 28.300 0.158 . 1 . . . . 26 LYS CD . 26550 1 134 . 1 1 26 26 LYS CE C 13 42.209 0.052 . 1 . . . . 26 LYS CE . 26550 1 135 . 1 1 26 26 LYS N N 15 118.664 0.129 . 1 . . . . 26 LYS N . 26550 1 136 . 1 1 26 26 LYS NZ N 15 32.564 0.000 . 1 . . . . 26 LYS NZ . 26550 1 137 . 1 1 27 27 LEU C C 13 178.821 0.028 . 1 . . . . 27 LEU C . 26550 1 138 . 1 1 27 27 LEU CA C 13 56.690 0.051 . 1 . . . . 27 LEU CA . 26550 1 139 . 1 1 27 27 LEU CB C 13 40.279 0.070 . 1 . . . . 27 LEU CB . 26550 1 140 . 1 1 27 27 LEU CG C 13 27.821 0.066 . 1 . . . . 27 LEU CG . 26550 1 141 . 1 1 27 27 LEU CD1 C 13 25.794 0.074 . 2 . . . . 27 LEU CD1 . 26550 1 142 . 1 1 27 27 LEU CD2 C 13 21.839 0.055 . 2 . . . . 27 LEU CD2 . 26550 1 143 . 1 1 27 27 LEU N N 15 119.984 0.261 . 1 . . . . 27 LEU N . 26550 1 144 . 1 1 28 28 LEU C C 13 178.189 0.117 . 1 . . . . 28 LEU C . 26550 1 145 . 1 1 28 28 LEU CA C 13 56.023 0.073 . 1 . . . . 28 LEU CA . 26550 1 146 . 1 1 28 28 LEU CB C 13 41.642 0.051 . 1 . . . . 28 LEU CB . 26550 1 147 . 1 1 28 28 LEU CG C 13 25.927 0.069 . 1 . . . . 28 LEU CG . 26550 1 148 . 1 1 28 28 LEU CD1 C 13 25.277 0.071 . 2 . . . . 28 LEU CD1 . 26550 1 149 . 1 1 28 28 LEU CD2 C 13 22.770 0.067 . 2 . . . . 28 LEU CD2 . 26550 1 150 . 1 1 28 28 LEU N N 15 117.076 0.101 . 1 . . . . 28 LEU N . 26550 1 151 . 1 1 29 29 THR C C 13 176.035 0.069 . 1 . . . . 29 THR C . 26550 1 152 . 1 1 29 29 THR CA C 13 61.068 0.052 . 1 . . . . 29 THR CA . 26550 1 153 . 1 1 29 29 THR CB C 13 69.249 0.049 . 1 . . . . 29 THR CB . 26550 1 154 . 1 1 29 29 THR CG2 C 13 23.852 0.089 . 1 . . . . 29 THR CG2 . 26550 1 155 . 1 1 29 29 THR N N 15 107.938 0.204 . 1 . . . . 29 THR N . 26550 1 156 . 1 1 30 30 VAL C C 13 174.030 0.046 . 1 . . . . 30 VAL C . 26550 1 157 . 1 1 30 30 VAL CA C 13 61.815 0.047 . 1 . . . . 30 VAL CA . 26550 1 158 . 1 1 30 30 VAL CB C 13 31.237 0.056 . 1 . . . . 30 VAL CB . 26550 1 159 . 1 1 30 30 VAL CG1 C 13 20.769 0.041 . 2 . . . . 30 VAL CG1 . 26550 1 160 . 1 1 30 30 VAL CG2 C 13 19.276 0.059 . 2 . . . . 30 VAL CG2 . 26550 1 161 . 1 1 30 30 VAL N N 15 125.063 0.067 . 1 . . . . 30 VAL N . 26550 1 162 . 1 1 31 31 GLN C C 13 175.091 0.107 . 1 . . . . 31 GLN C . 26550 1 163 . 1 1 31 31 GLN CA C 13 56.571 0.057 . 1 . . . . 31 GLN CA . 26550 1 164 . 1 1 31 31 GLN CB C 13 28.190 0.064 . 1 . . . . 31 GLN CB . 26550 1 165 . 1 1 31 31 GLN CG C 13 33.627 0.046 . 1 . . . . 31 GLN CG . 26550 1 166 . 1 1 31 31 GLN CD C 13 180.285 0.056 . 1 . . . . 31 GLN CD . 26550 1 167 . 1 1 31 31 GLN N N 15 127.229 0.096 . 1 . . . . 31 GLN N . 26550 1 168 . 1 1 32 32 LEU C C 13 178.092 0.070 . 1 . . . . 32 LEU C . 26550 1 169 . 1 1 32 32 LEU CA C 13 52.911 0.070 . 1 . . . . 32 LEU CA . 26550 1 170 . 1 1 32 32 LEU CB C 13 45.362 0.054 . 1 . . . . 32 LEU CB . 26550 1 171 . 1 1 32 32 LEU CG C 13 26.548 0.055 . 1 . . . . 32 LEU CG . 26550 1 172 . 1 1 32 32 LEU CD1 C 13 24.041 0.054 . 2 . . . . 32 LEU CD1 . 26550 1 173 . 1 1 32 32 LEU CD2 C 13 25.767 0.045 . 2 . . . . 32 LEU CD2 . 26550 1 174 . 1 1 32 32 LEU N N 15 126.793 0.100 . 1 . . . . 32 LEU N . 26550 1 175 . 1 1 33 33 ARG C C 13 176.039 0.047 . 1 . . . . 33 ARG C . 26550 1 176 . 1 1 33 33 ARG CA C 13 56.353 0.040 . 1 . . . . 33 ARG CA . 26550 1 177 . 1 1 33 33 ARG CB C 13 31.721 0.052 . 1 . . . . 33 ARG CB . 26550 1 178 . 1 1 33 33 ARG CG C 13 27.690 0.053 . 1 . . . . 33 ARG CG . 26550 1 179 . 1 1 33 33 ARG CD C 13 43.350 0.049 . 1 . . . . 33 ARG CD . 26550 1 180 . 1 1 33 33 ARG CZ C 13 158.931 0.043 . 1 . . . . 33 ARG CZ . 26550 1 181 . 1 1 33 33 ARG N N 15 121.914 0.093 . 1 . . . . 33 ARG N . 26550 1 182 . 1 1 33 33 ARG NE N 15 84.596 0.054 . 1 . . . . 33 ARG NE . 26550 1 183 . 1 1 34 34 GLU C C 13 177.161 0.028 . 1 . . . . 34 GLU C . 26550 1 184 . 1 1 34 34 GLU CA C 13 57.952 0.071 . 1 . . . . 34 GLU CA . 26550 1 185 . 1 1 34 34 GLU CB C 13 29.532 0.053 . 1 . . . . 34 GLU CB . 26550 1 186 . 1 1 34 34 GLU CG C 13 36.055 0.066 . 1 . . . . 34 GLU CG . 26550 1 187 . 1 1 34 34 GLU CD C 13 183.781 0.031 . 1 . . . . 34 GLU CD . 26550 1 188 . 1 1 34 34 GLU N N 15 122.880 0.068 . 1 . . . . 34 GLU N . 26550 1 189 . 1 1 35 35 GLY C C 13 173.831 0.032 . 1 . . . . 35 GLY C . 26550 1 190 . 1 1 35 35 GLY CA C 13 44.674 0.029 . 1 . . . . 35 GLY CA . 26550 1 191 . 1 1 35 35 GLY N N 15 111.624 0.102 . 1 . . . . 35 GLY N . 26550 1 192 . 1 1 36 36 TYR C C 13 175.660 0.075 . 1 . . . . 36 TYR C . 26550 1 193 . 1 1 36 36 TYR CA C 13 58.029 0.056 . 1 . . . . 36 TYR CA . 26550 1 194 . 1 1 36 36 TYR CB C 13 40.067 0.100 . 1 . . . . 36 TYR CB . 26550 1 195 . 1 1 36 36 TYR CG C 13 131.457 0.134 . 1 . . . . 36 TYR CG . 26550 1 196 . 1 1 36 36 TYR CD1 C 13 134.235 0.040 . 1 . . . . 36 TYR CD1 . 26550 1 197 . 1 1 36 36 TYR CD2 C 13 134.235 0.040 . 1 . . . . 36 TYR CD2 . 26550 1 198 . 1 1 36 36 TYR CE1 C 13 118.182 0.085 . 1 . . . . 36 TYR CE1 . 26550 1 199 . 1 1 36 36 TYR CE2 C 13 118.182 0.085 . 1 . . . . 36 TYR CE2 . 26550 1 200 . 1 1 36 36 TYR CZ C 13 157.803 0.000 . 1 . . . . 36 TYR CZ . 26550 1 201 . 1 1 36 36 TYR N N 15 117.510 0.067 . 1 . . . . 36 TYR N . 26550 1 202 . 1 1 37 37 GLY C C 13 171.366 0.067 . 1 . . . . 37 GLY C . 26550 1 203 . 1 1 37 37 GLY CA C 13 43.761 0.051 . 1 . . . . 37 GLY CA . 26550 1 204 . 1 1 37 37 GLY N N 15 110.641 0.182 . 1 . . . . 37 GLY N . 26550 1 205 . 1 1 38 38 ARG C C 13 175.896 0.044 . 1 . . . . 38 ARG C . 26550 1 206 . 1 1 38 38 ARG CA C 13 53.714 0.092 . 1 . . . . 38 ARG CA . 26550 1 207 . 1 1 38 38 ARG CB C 13 31.306 0.127 . 1 . . . . 38 ARG CB . 26550 1 208 . 1 1 38 38 ARG CD C 13 42.142 0.020 . 1 . . . . 38 ARG CD . 26550 1 209 . 1 1 38 38 ARG CZ C 13 159.551 0.028 . 1 . . . . 38 ARG CZ . 26550 1 210 . 1 1 38 38 ARG N N 15 120.225 0.110 . 1 . . . . 38 ARG N . 26550 1 211 . 1 1 39 39 ILE C C 13 173.461 0.037 . 1 . . . . 39 ILE C . 26550 1 212 . 1 1 39 39 ILE CA C 13 60.055 0.056 . 1 . . . . 39 ILE CA . 26550 1 213 . 1 1 39 39 ILE CB C 13 38.372 0.046 . 1 . . . . 39 ILE CB . 26550 1 214 . 1 1 39 39 ILE CG1 C 13 27.698 0.063 . 1 . . . . 39 ILE CG1 . 26550 1 215 . 1 1 39 39 ILE CG2 C 13 17.210 0.037 . 1 . . . . 39 ILE CG2 . 26550 1 216 . 1 1 39 39 ILE CD1 C 13 13.661 0.047 . 1 . . . . 39 ILE CD1 . 26550 1 217 . 1 1 39 39 ILE N N 15 132.336 0.169 . 1 . . . . 39 ILE N . 26550 1 218 . 1 1 40 40 PRO C C 13 177.901 0.008 . 1 . . . . 40 PRO C . 26550 1 219 . 1 1 40 40 PRO CA C 13 62.384 0.072 . 1 . . . . 40 PRO CA . 26550 1 220 . 1 1 40 40 PRO CB C 13 32.908 0.081 . 1 . . . . 40 PRO CB . 26550 1 221 . 1 1 40 40 PRO CG C 13 27.545 0.068 . 1 . . . . 40 PRO CG . 26550 1 222 . 1 1 40 40 PRO CD C 13 50.759 0.051 . 1 . . . . 40 PRO CD . 26550 1 223 . 1 1 40 40 PRO N N 15 136.629 0.007 . 1 . . . . 40 PRO N . 26550 1 224 . 1 1 41 41 ARG C C 13 176.769 0.043 . 1 . . . . 41 ARG C . 26550 1 225 . 1 1 41 41 ARG CA C 13 59.797 0.063 . 1 . . . . 41 ARG CA . 26550 1 226 . 1 1 41 41 ARG CB C 13 31.981 0.168 . 1 . . . . 41 ARG CB . 26550 1 227 . 1 1 41 41 ARG CG C 13 28.371 0.072 . 1 . . . . 41 ARG CG . 26550 1 228 . 1 1 41 41 ARG CD C 13 42.236 0.085 . 1 . . . . 41 ARG CD . 26550 1 229 . 1 1 41 41 ARG CZ C 13 159.581 0.013 . 1 . . . . 41 ARG CZ . 26550 1 230 . 1 1 41 41 ARG N N 15 119.922 0.050 . 1 . . . . 41 ARG N . 26550 1 231 . 1 1 42 42 GLY C C 13 176.325 0.049 . 1 . . . . 42 GLY C . 26550 1 232 . 1 1 42 42 GLY CA C 13 48.180 0.060 . 1 . . . . 42 GLY CA . 26550 1 233 . 1 1 42 42 GLY N N 15 102.505 0.061 . 1 . . . . 42 GLY N . 26550 1 234 . 1 1 43 43 ALA C C 13 179.950 0.040 . 1 . . . . 43 ALA C . 26550 1 235 . 1 1 43 43 ALA CA C 13 53.652 0.077 . 1 . . . . 43 ALA CA . 26550 1 236 . 1 1 43 43 ALA CB C 13 18.190 0.052 . 1 . . . . 43 ALA CB . 26550 1 237 . 1 1 43 43 ALA N N 15 121.822 0.069 . 1 . . . . 43 ALA N . 26550 1 238 . 1 1 44 44 LEU C C 13 179.706 0.064 . 1 . . . . 44 LEU C . 26550 1 239 . 1 1 44 44 LEU CA C 13 57.934 0.063 . 1 . . . . 44 LEU CA . 26550 1 240 . 1 1 44 44 LEU CB C 13 43.022 0.033 . 1 . . . . 44 LEU CB . 26550 1 241 . 1 1 44 44 LEU CG C 13 26.757 0.068 . 1 . . . . 44 LEU CG . 26550 1 242 . 1 1 44 44 LEU CD1 C 13 24.217 0.000 . 2 . . . . 44 LEU CD1 . 26550 1 243 . 1 1 44 44 LEU CD2 C 13 25.419 0.091 . 2 . . . . 44 LEU CD2 . 26550 1 244 . 1 1 44 44 LEU N N 15 119.613 0.104 . 1 . . . . 44 LEU N . 26550 1 245 . 1 1 45 45 LEU C C 13 178.604 0.035 . 1 . . . . 45 LEU C . 26550 1 246 . 1 1 45 45 LEU CA C 13 57.752 0.065 . 1 . . . . 45 LEU CA . 26550 1 247 . 1 1 45 45 LEU CB C 13 41.792 0.079 . 1 . . . . 45 LEU CB . 26550 1 248 . 1 1 45 45 LEU CG C 13 26.303 0.082 . 1 . . . . 45 LEU CG . 26550 1 249 . 1 1 45 45 LEU CD1 C 13 21.878 0.050 . 2 . . . . 45 LEU CD1 . 26550 1 250 . 1 1 45 45 LEU CD2 C 13 25.675 0.131 . 2 . . . . 45 LEU CD2 . 26550 1 251 . 1 1 45 45 LEU N N 15 115.714 0.191 . 1 . . . . 45 LEU N . 26550 1 252 . 1 1 46 46 GLN C C 13 176.325 0.077 . 1 . . . . 46 GLN C . 26550 1 253 . 1 1 46 46 GLN CA C 13 55.317 0.067 . 1 . . . . 46 GLN CA . 26550 1 254 . 1 1 46 46 GLN CB C 13 30.107 0.061 . 1 . . . . 46 GLN CB . 26550 1 255 . 1 1 46 46 GLN CG C 13 33.770 0.092 . 1 . . . . 46 GLN CG . 26550 1 256 . 1 1 46 46 GLN CD C 13 180.296 0.002 . 1 . . . . 46 GLN CD . 26550 1 257 . 1 1 46 46 GLN N N 15 113.721 0.058 . 1 . . . . 46 GLN N . 26550 1 258 . 1 1 47 47 MET C C 13 176.761 0.050 . 1 . . . . 47 MET C . 26550 1 259 . 1 1 47 47 MET CA C 13 57.718 0.046 . 1 . . . . 47 MET CA . 26550 1 260 . 1 1 47 47 MET CB C 13 34.831 0.063 . 1 . . . . 47 MET CB . 26550 1 261 . 1 1 47 47 MET CG C 13 32.841 0.061 . 1 . . . . 47 MET CG . 26550 1 262 . 1 1 47 47 MET CE C 13 17.739 0.068 . 1 . . . . 47 MET CE . 26550 1 263 . 1 1 47 47 MET N N 15 118.394 0.060 . 1 . . . . 47 MET N . 26550 1 264 . 1 1 48 48 ASP C C 13 175.780 0.042 . 1 . . . . 48 ASP C . 26550 1 265 . 1 1 48 48 ASP CA C 13 51.462 0.050 . 1 . . . . 48 ASP CA . 26550 1 266 . 1 1 48 48 ASP CB C 13 40.967 0.044 . 1 . . . . 48 ASP CB . 26550 1 267 . 1 1 48 48 ASP CG C 13 178.840 0.035 . 1 . . . . 48 ASP CG . 26550 1 268 . 1 1 48 48 ASP N N 15 122.482 0.056 . 1 . . . . 48 ASP N . 26550 1 269 . 1 1 49 49 ALA C C 13 179.107 0.038 . 1 . . . . 49 ALA C . 26550 1 270 . 1 1 49 49 ALA CA C 13 55.601 0.089 . 1 . . . . 49 ALA CA . 26550 1 271 . 1 1 49 49 ALA CB C 13 18.172 0.094 . 1 . . . . 49 ALA CB . 26550 1 272 . 1 1 49 49 ALA N N 15 116.558 0.048 . 1 . . . . 49 ALA N . 26550 1 273 . 1 1 50 50 ILE C C 13 176.989 0.102 . 1 . . . . 50 ILE C . 26550 1 274 . 1 1 50 50 ILE CA C 13 65.263 0.066 . 1 . . . . 50 ILE CA . 26550 1 275 . 1 1 50 50 ILE CB C 13 38.469 0.060 . 1 . . . . 50 ILE CB . 26550 1 276 . 1 1 50 50 ILE CG1 C 13 29.760 0.059 . 1 . . . . 50 ILE CG1 . 26550 1 277 . 1 1 50 50 ILE CG2 C 13 18.514 0.079 . 1 . . . . 50 ILE CG2 . 26550 1 278 . 1 1 50 50 ILE CD1 C 13 15.113 0.057 . 1 . . . . 50 ILE CD1 . 26550 1 279 . 1 1 50 50 ILE N N 15 120.465 0.044 . 1 . . . . 50 ILE N . 26550 1 280 . 1 1 51 51 ASP C C 13 179.483 0.071 . 1 . . . . 51 ASP C . 26550 1 281 . 1 1 51 51 ASP CA C 13 56.962 0.046 . 1 . . . . 51 ASP CA . 26550 1 282 . 1 1 51 51 ASP CB C 13 41.149 0.072 . 1 . . . . 51 ASP CB . 26550 1 283 . 1 1 51 51 ASP N N 15 119.477 0.065 . 1 . . . . 51 ASP N . 26550 1 284 . 1 1 52 52 LEU C C 13 177.156 0.060 . 1 . . . . 52 LEU C . 26550 1 285 . 1 1 52 52 LEU CA C 13 57.086 0.090 . 1 . . . . 52 LEU CA . 26550 1 286 . 1 1 52 52 LEU CB C 13 42.373 0.089 . 1 . . . . 52 LEU CB . 26550 1 287 . 1 1 52 52 LEU CG C 13 27.360 0.091 . 1 . . . . 52 LEU CG . 26550 1 288 . 1 1 52 52 LEU CD1 C 13 26.656 0.072 . 2 . . . . 52 LEU CD1 . 26550 1 289 . 1 1 52 52 LEU CD2 C 13 23.306 0.073 . 2 . . . . 52 LEU CD2 . 26550 1 290 . 1 1 52 52 LEU N N 15 119.052 0.115 . 1 . . . . 52 LEU N . 26550 1 291 . 1 1 53 53 THR C C 13 175.325 0.036 . 1 . . . . 53 THR C . 26550 1 292 . 1 1 53 53 THR CA C 13 68.365 0.096 . 1 . . . . 53 THR CA . 26550 1 293 . 1 1 53 53 THR CB C 13 68.124 0.107 . 1 . . . . 53 THR CB . 26550 1 294 . 1 1 53 53 THR CG2 C 13 23.369 0.084 . 1 . . . . 53 THR CG2 . 26550 1 295 . 1 1 53 53 THR N N 15 116.846 0.071 . 1 . . . . 53 THR N . 26550 1 296 . 1 1 54 54 ASP C C 13 178.503 0.047 . 1 . . . . 54 ASP C . 26550 1 297 . 1 1 54 54 ASP CA C 13 57.360 0.084 . 1 . . . . 54 ASP CA . 26550 1 298 . 1 1 54 54 ASP CB C 13 41.758 0.147 . 1 . . . . 54 ASP CB . 26550 1 299 . 1 1 54 54 ASP N N 15 116.178 0.068 . 1 . . . . 54 ASP N . 26550 1 300 . 1 1 55 55 LYS C C 13 177.908 0.134 . 1 . . . . 55 LYS C . 26550 1 301 . 1 1 55 55 LYS CA C 13 57.276 0.109 . 1 . . . . 55 LYS CA . 26550 1 302 . 1 1 55 55 LYS CB C 13 30.805 0.118 . 1 . . . . 55 LYS CB . 26550 1 303 . 1 1 55 55 LYS CG C 13 24.168 0.134 . 1 . . . . 55 LYS CG . 26550 1 304 . 1 1 55 55 LYS CD C 13 27.608 0.226 . 1 . . . . 55 LYS CD . 26550 1 305 . 1 1 55 55 LYS CE C 13 41.108 0.083 . 1 . . . . 55 LYS CE . 26550 1 306 . 1 1 55 55 LYS N N 15 118.613 0.145 . 1 . . . . 55 LYS N . 26550 1 307 . 1 1 55 55 LYS NZ N 15 32.905 0.000 . 1 . . . . 55 LYS NZ . 26550 1 308 . 1 1 56 56 LEU C C 13 178.928 0.089 . 1 . . . . 56 LEU C . 26550 1 309 . 1 1 56 56 LEU CA C 13 58.340 0.078 . 1 . . . . 56 LEU CA . 26550 1 310 . 1 1 56 56 LEU CB C 13 42.763 0.061 . 1 . . . . 56 LEU CB . 26550 1 311 . 1 1 56 56 LEU CG C 13 27.424 0.110 . 1 . . . . 56 LEU CG . 26550 1 312 . 1 1 56 56 LEU CD1 C 13 23.498 0.057 . 2 . . . . 56 LEU CD1 . 26550 1 313 . 1 1 56 56 LEU CD2 C 13 26.544 0.060 . 2 . . . . 56 LEU CD2 . 26550 1 314 . 1 1 56 56 LEU N N 15 118.295 0.164 . 1 . . . . 56 LEU N . 26550 1 315 . 1 1 57 57 VAL C C 13 177.444 0.088 . 1 . . . . 57 VAL C . 26550 1 316 . 1 1 57 57 VAL CA C 13 65.686 0.060 . 1 . . . . 57 VAL CA . 26550 1 317 . 1 1 57 57 VAL CB C 13 30.788 0.065 . 1 . . . . 57 VAL CB . 26550 1 318 . 1 1 57 57 VAL CG1 C 13 24.124 0.059 . 2 . . . . 57 VAL CG1 . 26550 1 319 . 1 1 57 57 VAL CG2 C 13 23.059 0.085 . 2 . . . . 57 VAL CG2 . 26550 1 320 . 1 1 57 57 VAL N N 15 116.871 0.063 . 1 . . . . 57 VAL N . 26550 1 321 . 1 1 58 58 SER C C 13 176.381 0.058 . 1 . . . . 58 SER C . 26550 1 322 . 1 1 58 58 SER CA C 13 62.312 0.067 . 1 . . . . 58 SER CA . 26550 1 323 . 1 1 58 58 SER CB C 13 62.766 0.067 . 1 . . . . 58 SER CB . 26550 1 324 . 1 1 58 58 SER N N 15 117.980 0.084 . 1 . . . . 58 SER N . 26550 1 325 . 1 1 59 59 TYR C C 13 178.643 0.049 . 1 . . . . 59 TYR C . 26550 1 326 . 1 1 59 59 TYR CA C 13 58.857 0.054 . 1 . . . . 59 TYR CA . 26550 1 327 . 1 1 59 59 TYR CB C 13 37.140 0.083 . 1 . . . . 59 TYR CB . 26550 1 328 . 1 1 59 59 TYR CG C 13 131.918 0.090 . 1 . . . . 59 TYR CG . 26550 1 329 . 1 1 59 59 TYR CD1 C 13 134.395 0.074 . 1 . . . . 59 TYR CD1 . 26550 1 330 . 1 1 59 59 TYR CD2 C 13 134.395 0.074 . 1 . . . . 59 TYR CD2 . 26550 1 331 . 1 1 59 59 TYR CE1 C 13 116.549 0.075 . 1 . . . . 59 TYR CE1 . 26550 1 332 . 1 1 59 59 TYR CE2 C 13 116.549 0.075 . 1 . . . . 59 TYR CE2 . 26550 1 333 . 1 1 59 59 TYR CZ C 13 156.657 0.004 . 1 . . . . 59 TYR CZ . 26550 1 334 . 1 1 59 59 TYR N N 15 121.660 0.114 . 1 . . . . 59 TYR N . 26550 1 335 . 1 1 60 60 TYR C C 13 175.457 0.024 . 1 . . . . 60 TYR C . 26550 1 336 . 1 1 60 60 TYR CA C 13 57.277 0.080 . 1 . . . . 60 TYR CA . 26550 1 337 . 1 1 60 60 TYR CB C 13 37.981 0.078 . 1 . . . . 60 TYR CB . 26550 1 338 . 1 1 60 60 TYR CG C 13 131.408 0.126 . 1 . . . . 60 TYR CG . 26550 1 339 . 1 1 60 60 TYR CD1 C 13 134.190 0.002 . 1 . . . . 60 TYR CD1 . 26550 1 340 . 1 1 60 60 TYR CD2 C 13 134.190 0.002 . 1 . . . . 60 TYR CD2 . 26550 1 341 . 1 1 60 60 TYR CE1 C 13 117.926 0.016 . 1 . . . . 60 TYR CE1 . 26550 1 342 . 1 1 60 60 TYR CE2 C 13 117.926 0.016 . 1 . . . . 60 TYR CE2 . 26550 1 343 . 1 1 60 60 TYR CZ C 13 157.557 0.013 . 1 . . . . 60 TYR CZ . 26550 1 344 . 1 1 60 60 TYR N N 15 115.801 0.163 . 1 . . . . 60 TYR N . 26550 1 345 . 1 1 61 61 LEU C C 13 176.372 0.055 . 1 . . . . 61 LEU C . 26550 1 346 . 1 1 61 61 LEU CA C 13 57.057 0.121 . 1 . . . . 61 LEU CA . 26550 1 347 . 1 1 61 61 LEU CB C 13 40.588 0.074 . 1 . . . . 61 LEU CB . 26550 1 348 . 1 1 61 61 LEU CG C 13 29.254 0.058 . 1 . . . . 61 LEU CG . 26550 1 349 . 1 1 61 61 LEU CD1 C 13 24.718 0.023 . 2 . . . . 61 LEU CD1 . 26550 1 350 . 1 1 61 61 LEU CD2 C 13 25.899 0.073 . 2 . . . . 61 LEU CD2 . 26550 1 351 . 1 1 61 61 LEU N N 15 111.414 0.223 . 1 . . . . 61 LEU N . 26550 1 352 . 1 1 62 62 GLU C C 13 177.894 0.152 . 1 . . . . 62 GLU C . 26550 1 353 . 1 1 62 62 GLU CA C 13 60.505 0.126 . 1 . . . . 62 GLU CA . 26550 1 354 . 1 1 62 62 GLU CB C 13 30.192 0.091 . 1 . . . . 62 GLU CB . 26550 1 355 . 1 1 62 62 GLU CG C 13 37.166 0.069 . 1 . . . . 62 GLU CG . 26550 1 356 . 1 1 62 62 GLU CD C 13 179.600 0.105 . 1 . . . . 62 GLU CD . 26550 1 357 . 1 1 62 62 GLU N N 15 114.791 0.128 . 1 . . . . 62 GLU N . 26550 1 358 . 1 1 63 63 SER C C 13 177.282 0.081 . 1 . . . . 63 SER C . 26550 1 359 . 1 1 63 63 SER CA C 13 60.665 0.115 . 1 . . . . 63 SER CA . 26550 1 360 . 1 1 63 63 SER CB C 13 62.081 0.101 . 1 . . . . 63 SER CB . 26550 1 361 . 1 1 63 63 SER N N 15 110.617 0.093 . 1 . . . . 63 SER N . 26550 1 362 . 1 1 64 64 TYR C C 13 176.815 0.068 . 1 . . . . 64 TYR C . 26550 1 363 . 1 1 64 64 TYR CA C 13 57.819 0.071 . 1 . . . . 64 TYR CA . 26550 1 364 . 1 1 64 64 TYR CB C 13 35.104 0.107 . 1 . . . . 64 TYR CB . 26550 1 365 . 1 1 64 64 TYR CG C 13 129.496 0.103 . 1 . . . . 64 TYR CG . 26550 1 366 . 1 1 64 64 TYR CD1 C 13 132.322 0.000 . 1 . . . . 64 TYR CD1 . 26550 1 367 . 1 1 64 64 TYR CD2 C 13 132.322 0.000 . 1 . . . . 64 TYR CD2 . 26550 1 368 . 1 1 64 64 TYR CE1 C 13 117.864 0.059 . 1 . . . . 64 TYR CE1 . 26550 1 369 . 1 1 64 64 TYR CE2 C 13 117.864 0.059 . 1 . . . . 64 TYR CE2 . 26550 1 370 . 1 1 64 64 TYR CZ C 13 155.481 0.032 . 1 . . . . 64 TYR CZ . 26550 1 371 . 1 1 64 64 TYR N N 15 123.041 0.148 . 1 . . . . 64 TYR N . 26550 1 372 . 1 1 65 65 GLY C C 13 176.614 0.077 . 1 . . . . 65 GLY C . 26550 1 373 . 1 1 65 65 GLY CA C 13 47.676 0.060 . 1 . . . . 65 GLY CA . 26550 1 374 . 1 1 65 65 GLY N N 15 108.926 0.117 . 1 . . . . 65 GLY N . 26550 1 375 . 1 1 66 66 LEU C C 13 177.813 0.112 . 1 . . . . 66 LEU C . 26550 1 376 . 1 1 66 66 LEU CA C 13 58.826 0.060 . 1 . . . . 66 LEU CA . 26550 1 377 . 1 1 66 66 LEU CB C 13 42.345 0.084 . 1 . . . . 66 LEU CB . 26550 1 378 . 1 1 66 66 LEU CG C 13 27.669 0.089 . 1 . . . . 66 LEU CG . 26550 1 379 . 1 1 66 66 LEU CD1 C 13 26.514 0.050 . 1 . . . . 66 LEU CD1 . 26550 1 380 . 1 1 66 66 LEU N N 15 122.608 0.158 . 1 . . . . 66 LEU N . 26550 1 381 . 1 1 67 67 GLU C C 13 179.376 0.057 . 1 . . . . 67 GLU C . 26550 1 382 . 1 1 67 67 GLU CA C 13 59.671 0.092 . 1 . . . . 67 GLU CA . 26550 1 383 . 1 1 67 67 GLU CB C 13 30.030 0.046 . 1 . . . . 67 GLU CB . 26550 1 384 . 1 1 67 67 GLU CG C 13 35.712 0.082 . 1 . . . . 67 GLU CG . 26550 1 385 . 1 1 67 67 GLU CD C 13 182.840 0.037 . 1 . . . . 67 GLU CD . 26550 1 386 . 1 1 67 67 GLU N N 15 119.910 0.097 . 1 . . . . 67 GLU N . 26550 1 387 . 1 1 68 68 LEU C C 13 178.261 0.123 . 1 . . . . 68 LEU C . 26550 1 388 . 1 1 68 68 LEU CA C 13 57.778 0.101 . 1 . . . . 68 LEU CA . 26550 1 389 . 1 1 68 68 LEU CB C 13 41.805 0.116 . 1 . . . . 68 LEU CB . 26550 1 390 . 1 1 68 68 LEU CG C 13 26.265 0.086 . 1 . . . . 68 LEU CG . 26550 1 391 . 1 1 68 68 LEU CD1 C 13 23.801 0.111 . 2 . . . . 68 LEU CD1 . 26550 1 392 . 1 1 68 68 LEU CD2 C 13 25.770 0.059 . 2 . . . . 68 LEU CD2 . 26550 1 393 . 1 1 68 68 LEU N N 15 123.097 0.083 . 1 . . . . 68 LEU N . 26550 1 394 . 1 1 69 69 THR C C 13 176.215 0.054 . 1 . . . . 69 THR C . 26550 1 395 . 1 1 69 69 THR CA C 13 68.503 0.087 . 1 . . . . 69 THR CA . 26550 1 396 . 1 1 69 69 THR CB C 13 67.700 0.095 . 1 . . . . 69 THR CB . 26550 1 397 . 1 1 69 69 THR CG2 C 13 21.225 0.056 . 1 . . . . 69 THR CG2 . 26550 1 398 . 1 1 69 69 THR N N 15 115.135 0.038 . 1 . . . . 69 THR N . 26550 1 399 . 1 1 70 70 MET C C 13 177.026 0.039 . 1 . . . . 70 MET C . 26550 1 400 . 1 1 70 70 MET CA C 13 60.677 0.054 . 1 . . . . 70 MET CA . 26550 1 401 . 1 1 70 70 MET CB C 13 33.591 0.107 . 1 . . . . 70 MET CB . 26550 1 402 . 1 1 70 70 MET CG C 13 32.611 0.048 . 1 . . . . 70 MET CG . 26550 1 403 . 1 1 70 70 MET N N 15 118.546 0.050 . 1 . . . . 70 MET N . 26550 1 404 . 1 1 71 71 THR C C 13 176.665 0.118 . 1 . . . . 71 THR C . 26550 1 405 . 1 1 71 71 THR CA C 13 66.862 0.079 . 1 . . . . 71 THR CA . 26550 1 406 . 1 1 71 71 THR CB C 13 68.722 0.083 . 1 . . . . 71 THR CB . 26550 1 407 . 1 1 71 71 THR CG2 C 13 20.760 0.036 . 1 . . . . 71 THR CG2 . 26550 1 408 . 1 1 71 71 THR N N 15 116.847 0.112 . 1 . . . . 71 THR N . 26550 1 409 . 1 1 72 72 VAL C C 13 178.207 0.069 . 1 . . . . 72 VAL C . 26550 1 410 . 1 1 72 72 VAL CA C 13 66.549 0.057 . 1 . . . . 72 VAL CA . 26550 1 411 . 1 1 72 72 VAL CB C 13 31.182 0.046 . 1 . . . . 72 VAL CB . 26550 1 412 . 1 1 72 72 VAL CG1 C 13 23.377 0.071 . 2 . . . . 72 VAL CG1 . 26550 1 413 . 1 1 72 72 VAL CG2 C 13 21.483 0.074 . 2 . . . . 72 VAL CG2 . 26550 1 414 . 1 1 72 72 VAL N N 15 123.024 0.087 . 1 . . . . 72 VAL N . 26550 1 415 . 1 1 73 73 LEU C C 13 179.248 0.085 . 1 . . . . 73 LEU C . 26550 1 416 . 1 1 73 73 LEU CA C 13 58.263 0.080 . 1 . . . . 73 LEU CA . 26550 1 417 . 1 1 73 73 LEU CB C 13 41.198 0.114 . 1 . . . . 73 LEU CB . 26550 1 418 . 1 1 73 73 LEU CG C 13 26.829 0.110 . 1 . . . . 73 LEU CG . 26550 1 419 . 1 1 73 73 LEU CD1 C 13 23.576 0.071 . 1 . . . . 73 LEU CD1 . 26550 1 420 . 1 1 73 73 LEU N N 15 118.465 0.057 . 1 . . . . 73 LEU N . 26550 1 421 . 1 1 74 74 ARG C C 13 179.942 0.041 . 1 . . . . 74 ARG C . 26550 1 422 . 1 1 74 74 ARG CA C 13 60.600 0.056 . 1 . . . . 74 ARG CA . 26550 1 423 . 1 1 74 74 ARG CB C 13 29.293 0.052 . 1 . . . . 74 ARG CB . 26550 1 424 . 1 1 74 74 ARG CG C 13 26.676 0.003 . 1 . . . . 74 ARG CG . 26550 1 425 . 1 1 74 74 ARG CD C 13 43.254 0.059 . 1 . . . . 74 ARG CD . 26550 1 426 . 1 1 74 74 ARG CZ C 13 159.329 0.068 . 1 . . . . 74 ARG CZ . 26550 1 427 . 1 1 74 74 ARG N N 15 116.950 0.109 . 1 . . . . 74 ARG N . 26550 1 428 . 1 1 75 75 ASP C C 13 178.391 0.071 . 1 . . . . 75 ASP C . 26550 1 429 . 1 1 75 75 ASP CA C 13 56.816 0.083 . 1 . . . . 75 ASP CA . 26550 1 430 . 1 1 75 75 ASP CB C 13 41.477 0.097 . 1 . . . . 75 ASP CB . 26550 1 431 . 1 1 75 75 ASP CG C 13 179.782 0.000 . 1 . . . . 75 ASP CG . 26550 1 432 . 1 1 75 75 ASP N N 15 121.764 0.060 . 1 . . . . 75 ASP N . 26550 1 433 . 1 1 76 76 MET C C 13 174.948 0.074 . 1 . . . . 76 MET C . 26550 1 434 . 1 1 76 76 MET CA C 13 57.300 0.056 . 1 . . . . 76 MET CA . 26550 1 435 . 1 1 76 76 MET CB C 13 34.520 0.063 . 1 . . . . 76 MET CB . 26550 1 436 . 1 1 76 76 MET CG C 13 32.201 0.051 . 1 . . . . 76 MET CG . 26550 1 437 . 1 1 76 76 MET CE C 13 15.783 0.017 . 1 . . . . 76 MET CE . 26550 1 438 . 1 1 76 76 MET N N 15 116.139 0.144 . 1 . . . . 76 MET N . 26550 1 439 . 1 1 77 77 GLY C C 13 173.403 0.049 . 1 . . . . 77 GLY C . 26550 1 440 . 1 1 77 77 GLY CA C 13 43.031 0.085 . 1 . . . . 77 GLY CA . 26550 1 441 . 1 1 77 77 GLY N N 15 105.178 0.092 . 1 . . . . 77 GLY N . 26550 1 442 . 1 1 78 78 LEU C C 13 176.036 0.042 . 1 . . . . 78 LEU C . 26550 1 443 . 1 1 78 78 LEU CA C 13 53.075 0.047 . 1 . . . . 78 LEU CA . 26550 1 444 . 1 1 78 78 LEU CB C 13 38.033 0.050 . 1 . . . . 78 LEU CB . 26550 1 445 . 1 1 78 78 LEU CG C 13 26.663 0.063 . 1 . . . . 78 LEU CG . 26550 1 446 . 1 1 78 78 LEU CD1 C 13 22.420 0.057 . 1 . . . . 78 LEU CD1 . 26550 1 447 . 1 1 78 78 LEU N N 15 122.820 0.111 . 1 . . . . 78 LEU N . 26550 1 448 . 1 1 79 79 GLN C C 13 178.311 0.062 . 1 . . . . 79 GLN C . 26550 1 449 . 1 1 79 79 GLN CA C 13 57.592 0.076 . 1 . . . . 79 GLN CA . 26550 1 450 . 1 1 79 79 GLN CB C 13 27.516 0.058 . 1 . . . . 79 GLN CB . 26550 1 451 . 1 1 79 79 GLN CG C 13 32.952 0.074 . 1 . . . . 79 GLN CG . 26550 1 452 . 1 1 79 79 GLN CD C 13 179.509 0.000 . 1 . . . . 79 GLN CD . 26550 1 453 . 1 1 79 79 GLN N N 15 120.032 0.073 . 1 . . . . 79 GLN N . 26550 1 454 . 1 1 79 79 GLN NE2 N 15 109.844 0.018 . 1 . . . . 79 GLN NE2 . 26550 1 455 . 1 1 80 80 GLU C C 13 179.682 0.006 . 1 . . . . 80 GLU C . 26550 1 456 . 1 1 80 80 GLU CA C 13 60.131 0.082 . 1 . . . . 80 GLU CA . 26550 1 457 . 1 1 80 80 GLU CB C 13 30.240 0.050 . 1 . . . . 80 GLU CB . 26550 1 458 . 1 1 80 80 GLU CG C 13 36.048 0.072 . 1 . . . . 80 GLU CG . 26550 1 459 . 1 1 80 80 GLU CD C 13 183.272 0.042 . 1 . . . . 80 GLU CD . 26550 1 460 . 1 1 80 80 GLU N N 15 121.099 0.161 . 1 . . . . 80 GLU N . 26550 1 461 . 1 1 81 81 LEU C C 13 179.296 0.116 . 1 . . . . 81 LEU C . 26550 1 462 . 1 1 81 81 LEU CA C 13 56.895 0.118 . 1 . . . . 81 LEU CA . 26550 1 463 . 1 1 81 81 LEU CB C 13 42.890 0.139 . 1 . . . . 81 LEU CB . 26550 1 464 . 1 1 81 81 LEU CG C 13 26.876 0.130 . 1 . . . . 81 LEU CG . 26550 1 465 . 1 1 81 81 LEU CD1 C 13 23.434 0.070 . 2 . . . . 81 LEU CD1 . 26550 1 466 . 1 1 81 81 LEU CD2 C 13 22.026 0.071 . 2 . . . . 81 LEU CD2 . 26550 1 467 . 1 1 81 81 LEU N N 15 119.822 0.213 . 1 . . . . 81 LEU N . 26550 1 468 . 1 1 82 82 ALA C C 13 179.101 0.054 . 1 . . . . 82 ALA C . 26550 1 469 . 1 1 82 82 ALA CA C 13 55.909 0.073 . 1 . . . . 82 ALA CA . 26550 1 470 . 1 1 82 82 ALA CB C 13 18.451 0.069 . 1 . . . . 82 ALA CB . 26550 1 471 . 1 1 82 82 ALA N N 15 120.999 0.049 . 1 . . . . 82 ALA N . 26550 1 472 . 1 1 83 83 GLU C C 13 179.211 0.075 . 1 . . . . 83 GLU C . 26550 1 473 . 1 1 83 83 GLU CA C 13 58.756 0.074 . 1 . . . . 83 GLU CA . 26550 1 474 . 1 1 83 83 GLU CB C 13 29.152 0.092 . 1 . . . . 83 GLU CB . 26550 1 475 . 1 1 83 83 GLU CG C 13 36.661 0.069 . 1 . . . . 83 GLU CG . 26550 1 476 . 1 1 83 83 GLU CD C 13 183.243 0.034 . 1 . . . . 83 GLU CD . 26550 1 477 . 1 1 83 83 GLU N N 15 116.400 0.111 . 1 . . . . 83 GLU N . 26550 1 478 . 1 1 84 84 GLN C C 13 179.493 0.182 . 1 . . . . 84 GLN C . 26550 1 479 . 1 1 84 84 GLN CA C 13 58.700 0.073 . 1 . . . . 84 GLN CA . 26550 1 480 . 1 1 84 84 GLN CB C 13 28.113 0.097 . 1 . . . . 84 GLN CB . 26550 1 481 . 1 1 84 84 GLN CG C 13 33.505 0.088 . 1 . . . . 84 GLN CG . 26550 1 482 . 1 1 84 84 GLN CD C 13 179.861 0.034 . 1 . . . . 84 GLN CD . 26550 1 483 . 1 1 84 84 GLN N N 15 120.261 0.175 . 1 . . . . 84 GLN N . 26550 1 484 . 1 1 84 84 GLN NE2 N 15 110.857 0.000 . 1 . . . . 84 GLN NE2 . 26550 1 stop_ save_