data_19318 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19318 _Entry.Title ; Chemical shifts of the CPAP-interacting epitope of Danio rerio STIL ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2013-06-24 _Entry.Accession_date 2013-06-24 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _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.Entry_ID 1 Georgios Hatzopoulos . N. . 19318 2 Ioannis Vakonakis . . . 19318 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19318 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 172 19318 '15N chemical shifts' 50 19318 '1H chemical shifts' 112 19318 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 . . 2013-12-06 2013-06-24 update BMRB 'update entry citation' 19318 1 . . 2013-09-13 2013-06-24 original author 'original release' 19318 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 4LD3 'Complex of this STIL peptide to the CPAP G-box domain' 19318 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 19318 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 24076405 _Citation.Full_citation . _Citation.Title 'Structural Analysis of the G-Box Domain of the Microcephaly Protein CPAP Suggests a Role in Centriole Architecture.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Structure _Citation.Journal_name_full 'Structure (London, England : 1993)' _Citation.Journal_volume 21 _Citation.Journal_issue 11 _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 2069 _Citation.Page_last 2077 _Citation.Year 2013 _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.Entry_ID _Citation_author.Citation_ID 1 Georgios Hatzopoulos . N. . 19318 1 2 Michele Erat . C. . 19318 1 3 Erin Cutts . . . 19318 1 4 Kacper Rogala . B. . 19318 1 5 Leanne Slater . M. . 19318 1 6 Philip Stansfeld . J. . 19318 1 7 Ioannis Vakonakis . . . 19318 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID complex 19318 1 NMR 19318 1 'protein structure' 19318 1 'x-ray crystallography' 19318 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19318 _Assembly.ID 1 _Assembly.Name drSTIL _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 6524 _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 drSTIL 1 $drSTIL_N6 A . yes native no no . . . 19318 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'Centriolar protein' 19318 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_drSTIL_N6 _Entity.Sf_category entity _Entity.Sf_framecode drSTIL_N6 _Entity.Entry_ID 19318 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name drSTIL_N6 _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 ; GPLGSCYQNKLSISDHDSGV EDEDLSPRPSPNPHPVSQQT KRVHPLVPELSMVLDGSFLD ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'Residues 1-7 represent a cloning artifact' _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 60 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _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 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes UNP B5DDH8 . STIL . . . . . . . . . . . . . . 19318 1 2 no PDB 4LD3 . "Structural Analysis Of The Microcephaly Protein Cpap G-box Domain Suggests A Role In Centriole Elongation" . . . . . 100.00 60 100.00 100.00 1.00e-33 . . . . 19318 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Centriolar component' 19318 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . GLY . 19318 1 2 . PRO . 19318 1 3 . LEU . 19318 1 4 . GLY . 19318 1 5 . SER . 19318 1 6 . CYS . 19318 1 7 . TYR . 19318 1 8 . GLN . 19318 1 9 . ASN . 19318 1 10 . LYS . 19318 1 11 . LEU . 19318 1 12 . SER . 19318 1 13 . ILE . 19318 1 14 . SER . 19318 1 15 . ASP . 19318 1 16 . HIS . 19318 1 17 . ASP . 19318 1 18 . SER . 19318 1 19 . GLY . 19318 1 20 . VAL . 19318 1 21 . GLU . 19318 1 22 . ASP . 19318 1 23 . GLU . 19318 1 24 . ASP . 19318 1 25 . LEU . 19318 1 26 . SER . 19318 1 27 . PRO . 19318 1 28 . ARG . 19318 1 29 . PRO . 19318 1 30 . SER . 19318 1 31 . PRO . 19318 1 32 . ASN . 19318 1 33 . PRO . 19318 1 34 . HIS . 19318 1 35 . PRO . 19318 1 36 . VAL . 19318 1 37 . SER . 19318 1 38 . GLN . 19318 1 39 . GLN . 19318 1 40 . THR . 19318 1 41 . LYS . 19318 1 42 . ARG . 19318 1 43 . VAL . 19318 1 44 . HIS . 19318 1 45 . PRO . 19318 1 46 . LEU . 19318 1 47 . VAL . 19318 1 48 . PRO . 19318 1 49 . GLU . 19318 1 50 . LEU . 19318 1 51 . SER . 19318 1 52 . MET . 19318 1 53 . VAL . 19318 1 54 . LEU . 19318 1 55 . ASP . 19318 1 56 . GLY . 19318 1 57 . SER . 19318 1 58 . PHE . 19318 1 59 . LEU . 19318 1 60 . ASP . 19318 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 19318 1 . PRO 2 2 19318 1 . LEU 3 3 19318 1 . GLY 4 4 19318 1 . SER 5 5 19318 1 . CYS 6 6 19318 1 . TYR 7 7 19318 1 . GLN 8 8 19318 1 . ASN 9 9 19318 1 . LYS 10 10 19318 1 . LEU 11 11 19318 1 . SER 12 12 19318 1 . ILE 13 13 19318 1 . SER 14 14 19318 1 . ASP 15 15 19318 1 . HIS 16 16 19318 1 . ASP 17 17 19318 1 . SER 18 18 19318 1 . GLY 19 19 19318 1 . VAL 20 20 19318 1 . GLU 21 21 19318 1 . ASP 22 22 19318 1 . GLU 23 23 19318 1 . ASP 24 24 19318 1 . LEU 25 25 19318 1 . SER 26 26 19318 1 . PRO 27 27 19318 1 . ARG 28 28 19318 1 . PRO 29 29 19318 1 . SER 30 30 19318 1 . PRO 31 31 19318 1 . ASN 32 32 19318 1 . PRO 33 33 19318 1 . HIS 34 34 19318 1 . PRO 35 35 19318 1 . VAL 36 36 19318 1 . SER 37 37 19318 1 . GLN 38 38 19318 1 . GLN 39 39 19318 1 . THR 40 40 19318 1 . LYS 41 41 19318 1 . ARG 42 42 19318 1 . VAL 43 43 19318 1 . HIS 44 44 19318 1 . PRO 45 45 19318 1 . LEU 46 46 19318 1 . VAL 47 47 19318 1 . PRO 48 48 19318 1 . GLU 49 49 19318 1 . LEU 50 50 19318 1 . SER 51 51 19318 1 . MET 52 52 19318 1 . VAL 53 53 19318 1 . LEU 54 54 19318 1 . ASP 55 55 19318 1 . GLY 56 56 19318 1 . SER 57 57 19318 1 . PHE 58 58 19318 1 . LEU 59 59 19318 1 . ASP 60 60 19318 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 19318 _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.Subvariant _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.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $drSTIL_N6 . 7955 organism . 'Danio rerio' 'Zebra fish' . . Eukaryota Metazoa Danio rerio . . . . . . . . . . . . . . . . stil . . . . 19318 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 19318 _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_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _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.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $drSTIL_N6 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21(DE3) . . . . . . . . . . . . . . . pET16-3c . . . 'Variant of pET16b with 3C cleavage site' . . 19318 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 19318 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 drSTIL_N6 '[U-98% 13C; U-98% 15N]' . . 1 $drSTIL_N6 . . 0.25 . . mM . . . . 19318 1 2 DSS 'natural abundance' . . . . . . 0.05 . . mM . . . . 19318 1 3 'sodium chloride' 'natural abundance' . . . . . . 0.15 . . mM . . . . 19318 1 4 'sodium phosphate' 'natural abundance' . . . . . . 0.02 . . mM . . . . 19318 1 5 'sodium azide' 'natural abundance' . . . . . . 0.01 . . % . . . . 19318 1 6 H2O 'natural abundance' . . . . . . 95 . . % . . . . 19318 1 7 D2O 'natural abundance' . . . . . . 5 . . % . . . . 19318 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 19318 _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 'ionic strength' 0.21 . M 19318 1 pH 7 . pH 19318 1 pressure 1 . atm 19318 1 temperature 273 . K 19318 1 stop_ save_ ############################ # Computer software used # ############################ save_Omega_Spectrometer_Operating_Software _Software.Sf_category software _Software.Sf_framecode Omega_Spectrometer_Operating_Software _Software.Entry_ID 19318 _Software.ID 1 _Software.Name 'Omega Spectrometer Operating Software' _Software.Version 'Beta 6.03b2' _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'General Electric' . . 19318 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 19318 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 19318 _Software.ID 2 _Software.Name NMRPipe _Software.Version '2.4 Rev 2006.095.11.35' _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 19318 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 19318 2 stop_ save_ save_PIPP _Software.Sf_category software _Software.Sf_framecode PIPP _Software.Entry_ID 19318 _Software.ID 3 _Software.Name PIPP _Software.Version 4.3.7 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Garrett . . 19318 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 19318 3 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 19318 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'Oxford superconducting magnet, GE Omega console, custom-built electronics and probehead' _NMR_spectrometer.Manufacturer GE _NMR_spectrometer.Model 'OMEGA PSG' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 19318 _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 GE 'OMEGA PSG' . 600 'Oxford superconducting magnet, GE Omega console, custom-built electronics and probehead' . . 19318 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 19318 _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 '2D 1H-15N HSQC' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19318 1 2 '3D CBCA(CO)NH' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19318 1 3 '3D HNCACB' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19318 1 4 '3D HNCO' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19318 1 5 '3D HBHA(CO)NH' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19318 1 6 '3D HCACO' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19318 1 7 '3D HCA(CO)N' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19318 1 8 '3D HBHANH' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19318 1 stop_ save_ save_NMR_spectrometer_expt _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt _NMR_spec_expt.Entry_ID 19318 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name . _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_1 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . 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 19318 _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.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . . . . . 19318 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 19318 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 19318 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 19318 _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 0.01 _Assigned_chem_shift_list.Chem_shift_13C_err 0.1 _Assigned_chem_shift_list.Chem_shift_15N_err 0.1 _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method 'Minimum digital resolution' _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' 1 $sample_1 . 19318 1 2 '3D CBCA(CO)NH' 1 $sample_1 . 19318 1 3 '3D HNCACB' 1 $sample_1 . 19318 1 4 '3D HNCO' 1 $sample_1 . 19318 1 5 '3D HBHA(CO)NH' 1 $sample_1 . 19318 1 6 '3D HCACO' 1 $sample_1 . 19318 1 7 '3D HCA(CO)N' 1 $sample_1 . 19318 1 8 '3D HBHANH' 1 $sample_1 . 19318 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 2 2 PRO HA H 1 4.46 0.01 . 1 . . . . 2 P HA . 19318 1 2 . 1 1 2 2 PRO C C 13 177.11 0.1 . 1 . . . . 2 P C . 19318 1 3 . 1 1 2 2 PRO CA C 13 63.1 0.1 . 1 . . . . 2 P CA . 19318 1 4 . 1 1 2 2 PRO CB C 13 32.4 0.1 . 1 . . . . 2 P CB . 19318 1 5 . 1 1 3 3 LEU H H 1 8.642 0.01 . 1 . . . . 3 L HN . 19318 1 6 . 1 1 3 3 LEU HA H 1 4.361 0.01 . 1 . . . . 3 L HA . 19318 1 7 . 1 1 3 3 LEU C C 13 178.085 0.1 . 1 . . . . 3 L C . 19318 1 8 . 1 1 3 3 LEU CA C 13 55.545 0.1 . 1 . . . . 3 L CA . 19318 1 9 . 1 1 3 3 LEU CB C 13 42.33 0.1 . 1 . . . . 3 L CB . 19318 1 10 . 1 1 3 3 LEU N N 15 122.74 0.1 . 1 . . . . 3 L N . 19318 1 11 . 1 1 4 4 GLY H H 1 8.529 0.01 . 1 . . . . 4 G HN . 19318 1 12 . 1 1 4 4 GLY HA2 H 1 4.00 0.01 . 1 . . . . 4 G HA . 19318 1 13 . 1 1 4 4 GLY HA3 H 1 4.00 0.01 . 1 . . . . 4 G HA . 19318 1 14 . 1 1 4 4 GLY C C 13 174.33 0.1 . 1 . . . . 4 G C . 19318 1 15 . 1 1 4 4 GLY CA C 13 45.32 0.1 . 1 . . . . 4 G CA . 19318 1 16 . 1 1 4 4 GLY N N 15 110.06 0.1 . 1 . . . . 4 G N . 19318 1 17 . 1 1 5 5 SER H H 1 8.336 0.01 . 1 . . . . 5 S HN . 19318 1 18 . 1 1 5 5 SER HA H 1 4.451 0.01 . 1 . . . . 5 S HA . 19318 1 19 . 1 1 5 5 SER C C 13 174.77 0.1 . 1 . . . . 5 S C . 19318 1 20 . 1 1 5 5 SER CA C 13 58.61 0.1 . 1 . . . . 5 S CA . 19318 1 21 . 1 1 5 5 SER CB C 13 63.965 0.1 . 1 . . . . 5 S CB . 19318 1 22 . 1 1 5 5 SER N N 15 115.81 0.1 . 1 . . . . 5 S N . 19318 1 23 . 1 1 6 6 CYS H H 1 8.474 0.01 . 1 . . . . 6 C HN . 19318 1 24 . 1 1 6 6 CYS HA H 1 4.4845 0.01 . 1 . . . . 6 C HA . 19318 1 25 . 1 1 6 6 CYS C C 13 174.465 0.1 . 1 . . . . 6 C C . 19318 1 26 . 1 1 6 6 CYS CA C 13 58.71 0.1 . 1 . . . . 6 C CA . 19318 1 27 . 1 1 6 6 CYS CB C 13 27.95 0.1 . 1 . . . . 6 C CB . 19318 1 28 . 1 1 6 6 CYS N N 15 120.82 0.1 . 1 . . . . 6 C N . 19318 1 29 . 1 1 7 7 TYR H H 1 8.286 0.01 . 1 . . . . 7 Y HN . 19318 1 30 . 1 1 7 7 TYR HA H 1 4.5305 0.01 . 1 . . . . 7 Y HA . 19318 1 31 . 1 1 7 7 TYR C C 13 175.72 0.1 . 1 . . . . 7 Y C . 19318 1 32 . 1 1 7 7 TYR CA C 13 58.335 0.1 . 1 . . . . 7 Y CA . 19318 1 33 . 1 1 7 7 TYR CB C 13 38.71 0.1 . 1 . . . . 7 Y CB . 19318 1 34 . 1 1 7 7 TYR N N 15 122.66 0.1 . 1 . . . . 7 Y N . 19318 1 35 . 1 1 8 8 GLN H H 1 8.257 0.01 . 1 . . . . 8 Q HN . 19318 1 36 . 1 1 8 8 GLN HA H 1 4.2455 0.01 . 1 . . . . 8 Q HA . 19318 1 37 . 1 1 8 8 GLN C C 13 175.3 0.1 . 1 . . . . 8 Q C . 19318 1 38 . 1 1 8 8 GLN CA C 13 55.88 0.1 . 1 . . . . 8 Q CA . 19318 1 39 . 1 1 8 8 GLN CB C 13 29.64 0.1 . 1 . . . . 8 Q CB . 19318 1 40 . 1 1 8 8 GLN N N 15 122.09 0.1 . 1 . . . . 8 Q N . 19318 1 41 . 1 1 9 9 ASN H H 1 8.437 0.01 . 1 . . . . 9 N HN . 19318 1 42 . 1 1 9 9 ASN HA H 1 4.6115 0.01 . 1 . . . . 9 N HA . 19318 1 43 . 1 1 9 9 ASN C C 13 175.2 0.1 . 1 . . . . 9 N C . 19318 1 44 . 1 1 9 9 ASN CA C 13 53.43 0.1 . 1 . . . . 9 N CA . 19318 1 45 . 1 1 9 9 ASN CB C 13 38.815 0.1 . 1 . . . . 9 N CB . 19318 1 46 . 1 1 9 9 ASN N N 15 120.04 0.1 . 1 . . . . 9 N N . 19318 1 47 . 1 1 10 10 LYS H H 1 8.369 0.01 . 1 . . . . 10 K HN . 19318 1 48 . 1 1 10 10 LYS HA H 1 4.288 0.01 . 1 . . . . 10 K HA . 19318 1 49 . 1 1 10 10 LYS C C 13 176.515 0.1 . 1 . . . . 10 K C . 19318 1 50 . 1 1 10 10 LYS CA C 13 56.645 0.1 . 1 . . . . 10 K CA . 19318 1 51 . 1 1 10 10 LYS CB C 13 32.97 0.1 . 1 . . . . 10 K CB . 19318 1 52 . 1 1 10 10 LYS N N 15 121.99 0.1 . 1 . . . . 10 K N . 19318 1 53 . 1 1 11 11 LEU H H 1 8.347 0.01 . 1 . . . . 11 L HN . 19318 1 54 . 1 1 11 11 LEU HA H 1 4.3545 0.01 . 1 . . . . 11 L HA . 19318 1 55 . 1 1 11 11 LEU C C 13 177.465 0.1 . 1 . . . . 11 L C . 19318 1 56 . 1 1 11 11 LEU CA C 13 55.275 0.1 . 1 . . . . 11 L CA . 19318 1 57 . 1 1 11 11 LEU CB C 13 42.42 0.1 . 1 . . . . 11 L CB . 19318 1 58 . 1 1 11 11 LEU N N 15 123 0.1 . 1 . . . . 11 L N . 19318 1 59 . 1 1 12 12 SER H H 1 8.356 0.01 . 1 . . . . 12 S HN . 19318 1 60 . 1 1 12 12 SER HA H 1 4.485 0.01 . 1 . . . . 12 S HA . 19318 1 61 . 1 1 12 12 SER C C 13 174.535 0.1 . 1 . . . . 12 S C . 19318 1 62 . 1 1 12 12 SER CA C 13 58.265 0.1 . 1 . . . . 12 S CA . 19318 1 63 . 1 1 12 12 SER CB C 13 63.9 0.1 . 1 . . . . 12 S CB . 19318 1 64 . 1 1 12 12 SER N N 15 116.91 0.1 . 1 . . . . 12 S N . 19318 1 65 . 1 1 13 13 ILE H H 1 8.269 0.01 . 1 . . . . 13 I HN . 19318 1 66 . 1 1 13 13 ILE HA H 1 4.2355 0.01 . 1 . . . . 13 I HA . 19318 1 67 . 1 1 13 13 ILE C C 13 176.335 0.1 . 1 . . . . 13 I C . 19318 1 68 . 1 1 13 13 ILE CA C 13 61.41 0.1 . 1 . . . . 13 I CA . 19318 1 69 . 1 1 13 13 ILE CB C 13 38.835 0.1 . 1 . . . . 13 I CB . 19318 1 70 . 1 1 13 13 ILE N N 15 122.46 0.1 . 1 . . . . 13 I N . 19318 1 71 . 1 1 14 14 SER H H 1 8.427 0.01 . 1 . . . . 14 S HN . 19318 1 72 . 1 1 14 14 SER HA H 1 4.466 0.01 . 1 . . . . 14 S HA . 19318 1 73 . 1 1 14 14 SER C C 13 174.35 0.1 . 1 . . . . 14 S C . 19318 1 74 . 1 1 14 14 SER CA C 13 58.3 0.1 . 1 . . . . 14 S CA . 19318 1 75 . 1 1 14 14 SER CB C 13 64.02 0.1 . 1 . . . . 14 S CB . 19318 1 76 . 1 1 14 14 SER N N 15 119.28 0.1 . 1 . . . . 14 S N . 19318 1 77 . 1 1 15 15 ASP H H 1 8.402 0.01 . 1 . . . . 15 D HN . 19318 1 78 . 1 1 15 15 ASP HA H 1 4.5585 0.01 . 1 . . . . 15 D HA . 19318 1 79 . 1 1 15 15 ASP C C 13 176.135 0.1 . 1 . . . . 15 D C . 19318 1 80 . 1 1 15 15 ASP CA C 13 54.62 0.1 . 1 . . . . 15 D CA . 19318 1 81 . 1 1 15 15 ASP CB C 13 41.07 0.1 . 1 . . . . 15 D CB . 19318 1 82 . 1 1 15 15 ASP N N 15 122.55 0.1 . 1 . . . . 15 D N . 19318 1 83 . 1 1 16 16 HIS H H 1 8.346 0.01 . 1 . . . . 16 H HN . 19318 1 84 . 1 1 16 16 HIS HA H 1 4.6225 0.01 . 1 . . . . 16 H HA . 19318 1 85 . 1 1 16 16 HIS C C 13 174.66 0.1 . 1 . . . . 16 H C . 19318 1 86 . 1 1 16 16 HIS CA C 13 56.175 0.1 . 1 . . . . 16 H CA . 19318 1 87 . 1 1 16 16 HIS CB C 13 29.98 0.1 . 1 . . . . 16 H CB . 19318 1 88 . 1 1 16 16 HIS N N 15 118.61 0.1 . 1 . . . . 16 H N . 19318 1 89 . 1 1 17 17 ASP H H 1 8.454 0.01 . 1 . . . . 17 D HN . 19318 1 90 . 1 1 17 17 ASP HA H 1 4.626 0.01 . 1 . . . . 17 D HA . 19318 1 91 . 1 1 17 17 ASP C C 13 176.425 0.1 . 1 . . . . 17 D C . 19318 1 92 . 1 1 17 17 ASP CA C 13 54.565 0.1 . 1 . . . . 17 D CA . 19318 1 93 . 1 1 17 17 ASP CB C 13 41.305 0.1 . 1 . . . . 17 D CB . 19318 1 94 . 1 1 17 17 ASP N N 15 121.91 0.1 . 1 . . . . 17 D N . 19318 1 95 . 1 1 18 18 SER H H 1 8.465 0.01 . 1 . . . . 18 S HN . 19318 1 96 . 1 1 18 18 SER HA H 1 4.417 0.01 . 1 . . . . 18 S HA . 19318 1 97 . 1 1 18 18 SER C C 13 175.22 0.1 . 1 . . . . 18 S C . 19318 1 98 . 1 1 18 18 SER CA C 13 58.98 0.1 . 1 . . . . 18 S CA . 19318 1 99 . 1 1 18 18 SER CB C 13 63.93 0.1 . 1 . . . . 18 S CB . 19318 1 100 . 1 1 18 18 SER N N 15 117.08 0.1 . 1 . . . . 18 S N . 19318 1 101 . 1 1 19 19 GLY H H 1 8.575 0.01 . 1 . . . . 19 G HN . 19318 1 102 . 1 1 19 19 GLY HA2 H 1 3.9825 0.01 . 2 . . . . 19 G HA . 19318 1 103 . 1 1 19 19 GLY HA3 H 1 3.9825 0.01 . 2 . . . . 19 G HA . 19318 1 104 . 1 1 19 19 GLY C C 13 174.11 0.1 . 1 . . . . 19 G C . 19318 1 105 . 1 1 19 19 GLY CA C 13 45.5 0.1 . 1 . . . . 19 G CA . 19318 1 106 . 1 1 19 19 GLY N N 15 111.16 0.1 . 1 . . . . 19 G N . 19318 1 107 . 1 1 20 20 VAL H H 1 7.996 0.01 . 1 . . . . 20 V HN . 19318 1 108 . 1 1 20 20 VAL HA H 1 4.148 0.01 . 1 . . . . 20 V HA . 19318 1 109 . 1 1 20 20 VAL C C 13 176.325 0.1 . 1 . . . . 20 V C . 19318 1 110 . 1 1 20 20 VAL CA C 13 62.27 0.1 . 1 . . . . 20 V CA . 19318 1 111 . 1 1 20 20 VAL CB C 13 32.845 0.1 . 1 . . . . 20 V CB . 19318 1 112 . 1 1 20 20 VAL N N 15 119.22 0.1 . 1 . . . . 20 V N . 19318 1 113 . 1 1 21 21 GLU H H 1 8.651 0.01 . 1 . . . . 21 E HN . 19318 1 114 . 1 1 21 21 GLU HA H 1 4.2955 0.01 . 1 . . . . 21 E HA . 19318 1 115 . 1 1 21 21 GLU C C 13 176.265 0.1 . 1 . . . . 21 E C . 19318 1 116 . 1 1 21 21 GLU CA C 13 56.44 0.1 . 1 . . . . 21 E CA . 19318 1 117 . 1 1 21 21 GLU CB C 13 30.275 0.1 . 1 . . . . 21 E CB . 19318 1 118 . 1 1 21 21 GLU N N 15 124.83 0.1 . 1 . . . . 21 E N . 19318 1 119 . 1 1 22 22 ASP H H 1 8.454 0.01 . 1 . . . . 22 D HN . 19318 1 120 . 1 1 22 22 ASP HA H 1 4.5695 0.01 . 1 . . . . 22 D HA . 19318 1 121 . 1 1 22 22 ASP C C 13 176.475 0.1 . 1 . . . . 22 D C . 19318 1 122 . 1 1 22 22 ASP CA C 13 54.605 0.1 . 1 . . . . 22 D CA . 19318 1 123 . 1 1 22 22 ASP CB C 13 41.28 0.1 . 1 . . . . 22 D CB . 19318 1 124 . 1 1 22 22 ASP N N 15 121.91 0.1 . 1 . . . . 22 D N . 19318 1 125 . 1 1 23 23 GLU H H 1 8.486 0.01 . 1 . . . . 23 E HN . 19318 1 126 . 1 1 23 23 GLU HA H 1 4.1895 0.01 . 1 . . . . 23 E HA . 19318 1 127 . 1 1 23 23 GLU C C 13 176.25 0.1 . 1 . . . . 23 E C . 19318 1 128 . 1 1 23 23 GLU CA C 13 56.995 0.1 . 1 . . . . 23 E CA . 19318 1 129 . 1 1 23 23 GLU CB C 13 30.495 0.1 . 1 . . . . 23 E CB . 19318 1 130 . 1 1 23 23 GLU N N 15 122.01 0.1 . 1 . . . . 23 E N . 19318 1 131 . 1 1 24 24 ASP H H 1 8.517 0.01 . 1 . . . . 24 D HN . 19318 1 132 . 1 1 24 24 ASP HA H 1 4.5955 0.01 . 1 . . . . 24 D HA . 19318 1 133 . 1 1 24 24 ASP C C 13 176.435 0.1 . 1 . . . . 24 D C . 19318 1 134 . 1 1 24 24 ASP CA C 13 54.495 0.1 . 1 . . . . 24 D CA . 19318 1 135 . 1 1 24 24 ASP CB C 13 40.995 0.1 . 1 . . . . 24 D CB . 19318 1 136 . 1 1 24 24 ASP N N 15 121.47 0.1 . 1 . . . . 24 D N . 19318 1 137 . 1 1 25 25 LEU H H 1 8.302 0.01 . 1 . . . . 25 L HN . 19318 1 138 . 1 1 25 25 LEU HA H 1 4.3665 0.01 . 1 . . . . 25 L HA . 19318 1 139 . 1 1 25 25 LEU C C 13 177.595 0.1 . 1 . . . . 25 L C . 19318 1 140 . 1 1 25 25 LEU CA C 13 54.93 0.1 . 1 . . . . 25 L CA . 19318 1 141 . 1 1 25 25 LEU CB C 13 42.07 0.1 . 1 . . . . 25 L CB . 19318 1 142 . 1 1 25 25 LEU N N 15 123.2 0.1 . 1 . . . . 25 L N . 19318 1 143 . 1 1 26 26 SER H H 1 8.274 0.01 . 1 . . . . 26 S HN . 19318 1 144 . 1 1 26 26 SER HA H 1 4.648 0.01 . 1 . . . . 26 S HA . 19318 1 145 . 1 1 26 26 SER C C 13 172.33 0.1 . 1 . . . . 26 S C . 19318 1 146 . 1 1 26 26 SER CA C 13 56.98 0.1 . 1 . . . . 26 S CA . 19318 1 147 . 1 1 26 26 SER CB C 13 63.02 0.1 . 1 . . . . 26 S CB . 19318 1 148 . 1 1 26 26 SER N N 15 117.89 0.1 . 1 . . . . 26 S N . 19318 1 149 . 1 1 27 27 PRO HA H 1 4.436 0.01 . 1 . . . . 27 P HA . 19318 1 150 . 1 1 27 27 PRO C C 13 176.89 0.1 . 1 . . . . 27 P C . 19318 1 151 . 1 1 27 27 PRO CA C 13 63.23 0.1 . 1 . . . . 27 P CA . 19318 1 152 . 1 1 27 27 PRO CB C 13 32.04 0.1 . 1 . . . . 27 P CB . 19318 1 153 . 1 1 28 28 ARG H H 1 8.597 0.01 . 1 . . . . 28 R HN . 19318 1 154 . 1 1 28 28 ARG HA H 1 4.61 0.01 . 1 . . . . 28 R HA . 19318 1 155 . 1 1 28 28 ARG C C 13 174.35 0.1 . 1 . . . . 28 R C . 19318 1 156 . 1 1 28 28 ARG CA C 13 53.78 0.1 . 1 . . . . 28 R CA . 19318 1 157 . 1 1 28 28 ARG CB C 13 30.18 0.1 . 1 . . . . 28 R CB . 19318 1 158 . 1 1 28 28 ARG N N 15 123.29 0.1 . 1 . . . . 28 R N . 19318 1 159 . 1 1 29 29 PRO HA H 1 4.437 0.01 . 1 . . . . 29 P HA . 19318 1 160 . 1 1 29 29 PRO C C 13 176.75 0.1 . 1 . . . . 29 P C . 19318 1 161 . 1 1 29 29 PRO CA C 13 63.04 0.1 . 1 . . . . 29 P CA . 19318 1 162 . 1 1 29 29 PRO CB C 13 32.16 0.1 . 1 . . . . 29 P CB . 19318 1 163 . 1 1 30 30 SER H H 1 8.578 0.01 . 1 . . . . 30 S HN . 19318 1 164 . 1 1 30 30 SER HA H 1 4.721 0.01 . 1 . . . . 30 S HA . 19318 1 165 . 1 1 30 30 SER C C 13 172.96 0.1 . 1 . . . . 30 S C . 19318 1 166 . 1 1 30 30 SER CA C 13 56.42 0.1 . 1 . . . . 30 S CA . 19318 1 167 . 1 1 30 30 SER CB C 13 63.73 0.1 . 1 . . . . 30 S CB . 19318 1 168 . 1 1 30 30 SER N N 15 118.05 0.1 . 1 . . . . 30 S N . 19318 1 169 . 1 1 31 31 PRO HA H 1 4.425 0.01 . 1 . . . . 31 P HA . 19318 1 170 . 1 1 31 31 PRO C C 13 176.36 0.1 . 1 . . . . 31 P C . 19318 1 171 . 1 1 31 31 PRO CA C 13 63.3 0.1 . 1 . . . . 31 P CA . 19318 1 172 . 1 1 31 31 PRO CB C 13 32.05 0.1 . 1 . . . . 31 P CB . 19318 1 173 . 1 1 32 32 ASN H H 1 8.51 0.01 . 1 . . . . 32 N HN . 19318 1 174 . 1 1 32 32 ASN HA H 1 4.909 0.01 . 1 . . . . 32 N HA . 19318 1 175 . 1 1 32 32 ASN C C 13 173.34 0.1 . 1 . . . . 32 N C . 19318 1 176 . 1 1 32 32 ASN CA C 13 51.31 0.1 . 1 . . . . 32 N CA . 19318 1 177 . 1 1 32 32 ASN CB C 13 38.68 0.1 . 1 . . . . 32 N CB . 19318 1 178 . 1 1 32 32 ASN N N 15 120.11 0.1 . 1 . . . . 32 N N . 19318 1 179 . 1 1 33 33 PRO HA H 1 4.37 0.01 . 1 . . . . 33 P HA . 19318 1 180 . 1 1 33 33 PRO C C 13 176.42 0.1 . 1 . . . . 33 P C . 19318 1 181 . 1 1 33 33 PRO CA C 13 63.27 0.1 . 1 . . . . 33 P CA . 19318 1 182 . 1 1 33 33 PRO CB C 13 32.18 0.1 . 1 . . . . 33 P CB . 19318 1 183 . 1 1 34 34 HIS H H 1 8.392 0.01 . 1 . . . . 34 H HN . 19318 1 184 . 1 1 34 34 HIS HA H 1 4.914 0.01 . 1 . . . . 34 H HA . 19318 1 185 . 1 1 34 34 HIS C C 13 173.01 0.1 . 1 . . . . 34 H C . 19318 1 186 . 1 1 34 34 HIS CA C 13 53.87 0.1 . 1 . . . . 34 H CA . 19318 1 187 . 1 1 34 34 HIS N N 15 120.14 0.1 . 1 . . . . 34 H N . 19318 1 188 . 1 1 35 35 PRO HA H 1 4.458 0.01 . 1 . . . . 35 P HA . 19318 1 189 . 1 1 35 35 PRO C C 13 177.14 0.1 . 1 . . . . 35 P C . 19318 1 190 . 1 1 35 35 PRO CA C 13 63.25 0.1 . 1 . . . . 35 P CA . 19318 1 191 . 1 1 35 35 PRO CB C 13 32.22 0.1 . 1 . . . . 35 P CB . 19318 1 192 . 1 1 36 36 VAL H H 1 8.513 0.01 . 1 . . . . 36 V HN . 19318 1 193 . 1 1 36 36 VAL HA H 1 4.1295 0.01 . 1 . . . . 36 V HA . 19318 1 194 . 1 1 36 36 VAL C C 13 176.555 0.1 . 1 . . . . 36 V C . 19318 1 195 . 1 1 36 36 VAL CA C 13 62.705 0.1 . 1 . . . . 36 V CA . 19318 1 196 . 1 1 36 36 VAL CB C 13 32.94 0.1 . 1 . . . . 36 V CB . 19318 1 197 . 1 1 36 36 VAL N N 15 121.12 0.1 . 1 . . . . 36 V N . 19318 1 198 . 1 1 37 37 SER H H 1 8.52 0.01 . 1 . . . . 37 S HN . 19318 1 199 . 1 1 37 37 SER HA H 1 4.442 0.01 . 1 . . . . 37 S HA . 19318 1 200 . 1 1 37 37 SER C C 13 174.72 0.1 . 1 . . . . 37 S C . 19318 1 201 . 1 1 37 37 SER CA C 13 58.385 0.1 . 1 . . . . 37 S CA . 19318 1 202 . 1 1 37 37 SER CB C 13 63.87 0.1 . 1 . . . . 37 S CB . 19318 1 203 . 1 1 37 37 SER N N 15 119.54 0.1 . 1 . . . . 37 S N . 19318 1 204 . 1 1 38 38 GLN H H 1 8.573 0.01 . 1 . . . . 38 Q HN . 19318 1 205 . 1 1 38 38 GLN HA H 1 4.346 0.01 . 1 . . . . 38 Q HA . 19318 1 206 . 1 1 38 38 GLN C C 13 176.04 0.1 . 1 . . . . 38 Q C . 19318 1 207 . 1 1 38 38 GLN CA C 13 55.87 0.1 . 1 . . . . 38 Q CA . 19318 1 208 . 1 1 38 38 GLN CB C 13 29.5 0.1 . 1 . . . . 38 Q CB . 19318 1 209 . 1 1 38 38 GLN N N 15 122.81 0.1 . 1 . . . . 38 Q N . 19318 1 210 . 1 1 39 39 GLN H H 1 8.506 0.01 . 1 . . . . 39 Q HN . 19318 1 211 . 1 1 39 39 GLN HA H 1 4.3635 0.01 . 1 . . . . 39 Q HA . 19318 1 212 . 1 1 39 39 GLN C C 13 176.255 0.1 . 1 . . . . 39 Q C . 19318 1 213 . 1 1 39 39 GLN CA C 13 56.055 0.1 . 1 . . . . 39 Q CA . 19318 1 214 . 1 1 39 39 GLN CB C 13 29.47 0.1 . 1 . . . . 39 Q CB . 19318 1 215 . 1 1 39 39 GLN N N 15 121.66 0.1 . 1 . . . . 39 Q N . 19318 1 216 . 1 1 40 40 THR H H 1 8.306 0.01 . 1 . . . . 40 T HN . 19318 1 217 . 1 1 40 40 THR HA H 1 4.2825 0.01 . 1 . . . . 40 T HA . 19318 1 218 . 1 1 40 40 THR C C 13 174.4 0.1 . 1 . . . . 40 T C . 19318 1 219 . 1 1 40 40 THR CA C 13 62.235 0.1 . 1 . . . . 40 T CA . 19318 1 220 . 1 1 40 40 THR CB C 13 69.815 0.1 . 1 . . . . 40 T CB . 19318 1 221 . 1 1 40 40 THR N N 15 116.54 0.1 . 1 . . . . 40 T N . 19318 1 222 . 1 1 41 41 LYS H H 1 8.443 0.01 . 1 . . . . 41 K HN . 19318 1 223 . 1 1 41 41 LYS HA H 1 4.309 0.01 . 1 . . . . 41 K HA . 19318 1 224 . 1 1 41 41 LYS C C 13 176.25 0.1 . 1 . . . . 41 K C . 19318 1 225 . 1 1 41 41 LYS CA C 13 56.345 0.1 . 1 . . . . 41 K CA . 19318 1 226 . 1 1 41 41 LYS CB C 13 33.1 0.1 . 1 . . . . 41 K CB . 19318 1 227 . 1 1 41 41 LYS N N 15 124.62 0.1 . 1 . . . . 41 K N . 19318 1 228 . 1 1 42 42 ARG H H 1 8.481 0.01 . 1 . . . . 42 R HN . 19318 1 229 . 1 1 42 42 ARG HA H 1 4.314 0.01 . 1 . . . . 42 R HA . 19318 1 230 . 1 1 42 42 ARG C C 13 176.055 0.1 . 1 . . . . 42 R C . 19318 1 231 . 1 1 42 42 ARG CA C 13 56.075 0.1 . 1 . . . . 42 R CA . 19318 1 232 . 1 1 42 42 ARG CB C 13 31.055 0.1 . 1 . . . . 42 R CB . 19318 1 233 . 1 1 42 42 ARG N N 15 123.68 0.1 . 1 . . . . 42 R N . 19318 1 234 . 1 1 43 43 VAL H H 1 8.357 0.01 . 1 . . . . 43 V HN . 19318 1 235 . 1 1 43 43 VAL HA H 1 4.0325 0.01 . 1 . . . . 43 V HA . 19318 1 236 . 1 1 43 43 VAL C C 13 175.665 0.1 . 1 . . . . 43 V C . 19318 1 237 . 1 1 43 43 VAL CA C 13 62.345 0.1 . 1 . . . . 43 V CA . 19318 1 238 . 1 1 43 43 VAL CB C 13 32.895 0.1 . 1 . . . . 43 V CB . 19318 1 239 . 1 1 43 43 VAL N N 15 122.62 0.1 . 1 . . . . 43 V N . 19318 1 240 . 1 1 44 44 HIS H H 1 8.51 0.01 . 1 . . . . 44 H HN . 19318 1 241 . 1 1 44 44 HIS HA H 1 4.9 0.01 . 1 . . . . 44 H HA . 19318 1 242 . 1 1 44 44 HIS C C 13 173.25 0.1 . 1 . . . . 44 H C . 19318 1 243 . 1 1 44 44 HIS CA C 13 54.06 0.1 . 1 . . . . 44 H CA . 19318 1 244 . 1 1 44 44 HIS N N 15 124.61 0.1 . 1 . . . . 44 H N . 19318 1 245 . 1 1 45 45 PRO HA H 1 4.415 0.01 . 1 . . . . 45 P HA . 19318 1 246 . 1 1 45 45 PRO C C 13 176.66 0.1 . 1 . . . . 45 P C . 19318 1 247 . 1 1 45 45 PRO CA C 13 63.13 0.1 . 1 . . . . 45 P CA . 19318 1 248 . 1 1 45 45 PRO CB C 13 32.35 0.1 . 1 . . . . 45 P CB . 19318 1 249 . 1 1 46 46 LEU H H 1 8.602 0.01 . 1 . . . . 46 L HN . 19318 1 250 . 1 1 46 46 LEU HA H 1 4.3355 0.01 . 1 . . . . 46 L HA . 19318 1 251 . 1 1 46 46 LEU C C 13 177.32 0.1 . 1 . . . . 46 L C . 19318 1 252 . 1 1 46 46 LEU CA C 13 55.57 0.1 . 1 . . . . 46 L CA . 19318 1 253 . 1 1 46 46 LEU CB C 13 42.385 0.1 . 1 . . . . 46 L CB . 19318 1 254 . 1 1 46 46 LEU N N 15 122.6 0.1 . 1 . . . . 46 L N . 19318 1 255 . 1 1 47 47 VAL H H 1 8.18 0.01 . 1 . . . . 47 V HN . 19318 1 256 . 1 1 47 47 VAL HA H 1 4.454 0.01 . 1 . . . . 47 V HA . 19318 1 257 . 1 1 47 47 VAL C C 13 174.31 0.1 . 1 . . . . 47 V C . 19318 1 258 . 1 1 47 47 VAL CA C 13 59.66 0.1 . 1 . . . . 47 V CA . 19318 1 259 . 1 1 47 47 VAL CB C 13 32.67 0.1 . 1 . . . . 47 V CB . 19318 1 260 . 1 1 47 47 VAL N N 15 122.32 0.1 . 1 . . . . 47 V N . 19318 1 261 . 1 1 48 48 PRO HA H 1 4.348 0.01 . 1 . . . . 48 P HA . 19318 1 262 . 1 1 48 48 PRO C C 13 176.96 0.1 . 1 . . . . 48 P C . 19318 1 263 . 1 1 48 48 PRO CA C 13 63.43 0.1 . 1 . . . . 48 P CA . 19318 1 264 . 1 1 48 48 PRO CB C 13 32.26 0.1 . 1 . . . . 48 P CB . 19318 1 265 . 1 1 49 49 GLU H H 1 8.636 0.01 . 1 . . . . 49 E HN . 19318 1 266 . 1 1 49 49 GLU HA H 1 4.242 0.01 . 1 . . . . 49 E HA . 19318 1 267 . 1 1 49 49 GLU C C 13 176.7 0.1 . 1 . . . . 49 E C . 19318 1 268 . 1 1 49 49 GLU CA C 13 56.795 0.1 . 1 . . . . 49 E CA . 19318 1 269 . 1 1 49 49 GLU CB C 13 30.265 0.1 . 1 . . . . 49 E CB . 19318 1 270 . 1 1 49 49 GLU N N 15 121.21 0.1 . 1 . . . . 49 E N . 19318 1 271 . 1 1 50 50 LEU H H 1 8.371 0.01 . 1 . . . . 50 L HN . 19318 1 272 . 1 1 50 50 LEU HA H 1 4.3635 0.01 . 1 . . . . 50 L HA . 19318 1 273 . 1 1 50 50 LEU C C 13 177.47 0.1 . 1 . . . . 50 L C . 19318 1 274 . 1 1 50 50 LEU CA C 13 55.295 0.1 . 1 . . . . 50 L CA . 19318 1 275 . 1 1 50 50 LEU CB C 13 42.43 0.1 . 1 . . . . 50 L CB . 19318 1 276 . 1 1 50 50 LEU N N 15 123.33 0.1 . 1 . . . . 50 L N . 19318 1 277 . 1 1 51 51 SER H H 1 8.364 0.01 . 1 . . . . 51 S HN . 19318 1 278 . 1 1 51 51 SER HA H 1 4.406 0.01 . 1 . . . . 51 S HA . 19318 1 279 . 1 1 51 51 SER C C 13 174.53 0.1 . 1 . . . . 51 S C . 19318 1 280 . 1 1 51 51 SER CA C 13 58.25 0.1 . 1 . . . . 51 S CA . 19318 1 281 . 1 1 51 51 SER CB C 13 63.91 0.1 . 1 . . . . 51 S CB . 19318 1 282 . 1 1 51 51 SER N N 15 116.52 0.1 . 1 . . . . 51 S N . 19318 1 283 . 1 1 52 52 MET HA H 1 4.503 0.01 . 1 . . . . 52 M HA . 19318 1 284 . 1 1 52 52 MET C C 13 175.97 0.1 . 1 . . . . 52 M C . 19318 1 285 . 1 1 52 52 MET CA C 13 55.57 0.1 . 1 . . . . 52 M CA . 19318 1 286 . 1 1 52 52 MET CB C 13 32.89 0.1 . 1 . . . . 52 M CB . 19318 1 287 . 1 1 53 53 VAL H H 1 8.181 0.01 . 1 . . . . 53 V HN . 19318 1 288 . 1 1 53 53 VAL HA H 1 4.062 0.01 . 1 . . . . 53 V HA . 19318 1 289 . 1 1 53 53 VAL C C 13 176.2 0.1 . 1 . . . . 53 V C . 19318 1 290 . 1 1 53 53 VAL CA C 13 62.555 0.1 . 1 . . . . 53 V CA . 19318 1 291 . 1 1 53 53 VAL CB C 13 32.685 0.1 . 1 . . . . 53 V CB . 19318 1 292 . 1 1 53 53 VAL N N 15 121.99 0.1 . 1 . . . . 53 V N . 19318 1 293 . 1 1 54 54 LEU H H 1 8.475 0.01 . 1 . . . . 54 L HN . 19318 1 294 . 1 1 54 54 LEU HA H 1 4.387 0.01 . 1 . . . . 54 L HA . 19318 1 295 . 1 1 54 54 LEU C C 13 177.11 0.1 . 1 . . . . 54 L C . 19318 1 296 . 1 1 54 54 LEU CA C 13 54.985 0.1 . 1 . . . . 54 L CA . 19318 1 297 . 1 1 54 54 LEU CB C 13 42.325 0.1 . 1 . . . . 54 L CB . 19318 1 298 . 1 1 54 54 LEU N N 15 126.66 0.1 . 1 . . . . 54 L N . 19318 1 299 . 1 1 55 55 ASP H H 1 8.369 0.01 . 1 . . . . 55 D HN . 19318 1 300 . 1 1 55 55 ASP HA H 1 4.5755 0.01 . 1 . . . . 55 D HA . 19318 1 301 . 1 1 55 55 ASP C C 13 176.825 0.1 . 1 . . . . 55 D C . 19318 1 302 . 1 1 55 55 ASP CA C 13 54.49 0.1 . 1 . . . . 55 D CA . 19318 1 303 . 1 1 55 55 ASP CB C 13 41.365 0.1 . 1 . . . . 55 D CB . 19318 1 304 . 1 1 55 55 ASP N N 15 121.64 0.1 . 1 . . . . 55 D N . 19318 1 305 . 1 1 56 56 GLY H H 1 8.452 0.01 . 1 . . . . 56 G HN . 19318 1 306 . 1 1 56 56 GLY HA2 H 1 3.9295 0.01 . 2 . . . . 56 G HA . 19318 1 307 . 1 1 56 56 GLY HA3 H 1 3.9295 0.01 . 2 . . . . 56 G HA . 19318 1 308 . 1 1 56 56 GLY C C 13 174.38 0.1 . 1 . . . . 56 G C . 19318 1 309 . 1 1 56 56 GLY CA C 13 45.615 0.1 . 1 . . . . 56 G CA . 19318 1 310 . 1 1 56 56 GLY N N 15 109.93 0.1 . 1 . . . . 56 G N . 19318 1 311 . 1 1 57 57 SER H H 1 8.227 0.01 . 1 . . . . 57 S HN . 19318 1 312 . 1 1 57 57 SER HA H 1 4.366 0.01 . 1 . . . . 57 S HA . 19318 1 313 . 1 1 57 57 SER C C 13 174.11 0.1 . 1 . . . . 57 S C . 19318 1 314 . 1 1 57 57 SER CA C 13 58.705 0.1 . 1 . . . . 57 S CA . 19318 1 315 . 1 1 57 57 SER CB C 13 63.91 0.1 . 1 . . . . 57 S CB . 19318 1 316 . 1 1 57 57 SER N N 15 115.93 0.1 . 1 . . . . 57 S N . 19318 1 317 . 1 1 58 58 PHE H H 1 8.271 0.01 . 1 . . . . 58 F HN . 19318 1 318 . 1 1 58 58 PHE HA H 1 4.649 0.01 . 1 . . . . 58 F HA . 19318 1 319 . 1 1 58 58 PHE C C 13 175.46 0.1 . 1 . . . . 58 F C . 19318 1 320 . 1 1 58 58 PHE CA C 13 57.915 0.1 . 1 . . . . 58 F CA . 19318 1 321 . 1 1 58 58 PHE CB C 13 39.5 0.1 . 1 . . . . 58 F CB . 19318 1 322 . 1 1 58 58 PHE N N 15 121.75 0.1 . 1 . . . . 58 F N . 19318 1 323 . 1 1 59 59 LEU H H 1 8.201 0.01 . 1 . . . . 59 L HN . 19318 1 324 . 1 1 59 59 LEU HA H 1 4.3755 0.01 . 1 . . . . 59 L HA . 19318 1 325 . 1 1 59 59 LEU C C 13 175.99 0.1 . 1 . . . . 59 L C . 19318 1 326 . 1 1 59 59 LEU CA C 13 54.93 0.1 . 1 . . . . 59 L CA . 19318 1 327 . 1 1 59 59 LEU CB C 13 42.78 0.1 . 1 . . . . 59 L CB . 19318 1 328 . 1 1 59 59 LEU N N 15 124.13 0.1 . 1 . . . . 59 L N . 19318 1 329 . 1 1 60 60 ASP H H 1 7.807 0.01 . 1 . . . . 60 D HN . 19318 1 330 . 1 1 60 60 ASP HA H 1 4.339 0.01 . 1 . . . . 60 D HA . 19318 1 331 . 1 1 60 60 ASP C C 13 180.88 0.1 . 1 . . . . 60 D C . 19318 1 332 . 1 1 60 60 ASP CA C 13 55.97 0.1 . 1 . . . . 60 D CA . 19318 1 333 . 1 1 60 60 ASP CB C 13 42.3 0.1 . 1 . . . . 60 D CB . 19318 1 334 . 1 1 60 60 ASP N N 15 126.46 0.1 . 1 . . . . 60 D N . 19318 1 stop_ save_