data_19623 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19623 _Entry.Title ; GA-79-MBP cs-rosetta structures ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2013-11-19 _Entry.Accession_date 2013-11-19 _Entry.Last_release_date 2015-04-07 _Entry.Original_release_date 2015-04-07 _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 Yanan He . . . 19623 2 Yihong Chen . . . 19623 3 Lauren Porter . . . 19623 4 Philip Bryan . . . 19623 5 John Orban . . . 19623 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 19623 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'MBP, maltose binding protein, GA, human serum albumin binding protein' . 19623 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19623 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 162 19623 '15N chemical shifts' 55 19623 '1H chemical shifts' 112 19623 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2015-04-07 2013-11-19 original author . 19623 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2mh8 'BMRB Entry Tracking System' 19623 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 19623 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 25564862 _Citation.Full_citation . _Citation.Title 'Subdomain interactions foster the design of two protein pairs with ~80% sequence identity but different folds' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biophys J.' _Citation.Journal_name_full . _Citation.Journal_volume 108 _Citation.Journal_issue 2 _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 154 _Citation.Page_last 162 _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.Entry_ID _Citation_author.Citation_ID 1 Lauren Porter . . . 19623 1 2 Yanan He . . . 19623 1 3 Yihong Chen . . . 19623 1 4 John Orban . . . 19623 1 5 Philip Bryan . . . 19623 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19623 _Assembly.ID 1 _Assembly.Name 'GA-79-MBP cs-rosetta structures' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _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 GA-79-MBP 1 $entity A . yes native no no . . . 19623 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 19623 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; NGDKGYNGLAEAKEKAIKDL KIYGIGEHYIKLIEKAKQVA AVEDLKDEILKAHDRF ; _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 56 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 6312.319 _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 no PDB 2MH8 . "Ga-79-mbp Cs-rosetta Structures" . . . . . 100.00 56 100.00 100.00 1.44e-28 . . . . 19623 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 . ASN . 19623 1 2 . GLY . 19623 1 3 . ASP . 19623 1 4 . LYS . 19623 1 5 . GLY . 19623 1 6 . TYR . 19623 1 7 . ASN . 19623 1 8 . GLY . 19623 1 9 . LEU . 19623 1 10 . ALA . 19623 1 11 . GLU . 19623 1 12 . ALA . 19623 1 13 . LYS . 19623 1 14 . GLU . 19623 1 15 . LYS . 19623 1 16 . ALA . 19623 1 17 . ILE . 19623 1 18 . LYS . 19623 1 19 . ASP . 19623 1 20 . LEU . 19623 1 21 . LYS . 19623 1 22 . ILE . 19623 1 23 . TYR . 19623 1 24 . GLY . 19623 1 25 . ILE . 19623 1 26 . GLY . 19623 1 27 . GLU . 19623 1 28 . HIS . 19623 1 29 . TYR . 19623 1 30 . ILE . 19623 1 31 . LYS . 19623 1 32 . LEU . 19623 1 33 . ILE . 19623 1 34 . GLU . 19623 1 35 . LYS . 19623 1 36 . ALA . 19623 1 37 . LYS . 19623 1 38 . GLN . 19623 1 39 . VAL . 19623 1 40 . ALA . 19623 1 41 . ALA . 19623 1 42 . VAL . 19623 1 43 . GLU . 19623 1 44 . ASP . 19623 1 45 . LEU . 19623 1 46 . LYS . 19623 1 47 . ASP . 19623 1 48 . GLU . 19623 1 49 . ILE . 19623 1 50 . LEU . 19623 1 51 . LYS . 19623 1 52 . ALA . 19623 1 53 . HIS . 19623 1 54 . ASP . 19623 1 55 . ARG . 19623 1 56 . PHE . 19623 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 . ASN 1 1 19623 1 . GLY 2 2 19623 1 . ASP 3 3 19623 1 . LYS 4 4 19623 1 . GLY 5 5 19623 1 . TYR 6 6 19623 1 . ASN 7 7 19623 1 . GLY 8 8 19623 1 . LEU 9 9 19623 1 . ALA 10 10 19623 1 . GLU 11 11 19623 1 . ALA 12 12 19623 1 . LYS 13 13 19623 1 . GLU 14 14 19623 1 . LYS 15 15 19623 1 . ALA 16 16 19623 1 . ILE 17 17 19623 1 . LYS 18 18 19623 1 . ASP 19 19 19623 1 . LEU 20 20 19623 1 . LYS 21 21 19623 1 . ILE 22 22 19623 1 . TYR 23 23 19623 1 . GLY 24 24 19623 1 . ILE 25 25 19623 1 . GLY 26 26 19623 1 . GLU 27 27 19623 1 . HIS 28 28 19623 1 . TYR 29 29 19623 1 . ILE 30 30 19623 1 . LYS 31 31 19623 1 . LEU 32 32 19623 1 . ILE 33 33 19623 1 . GLU 34 34 19623 1 . LYS 35 35 19623 1 . ALA 36 36 19623 1 . LYS 37 37 19623 1 . GLN 38 38 19623 1 . VAL 39 39 19623 1 . ALA 40 40 19623 1 . ALA 41 41 19623 1 . VAL 42 42 19623 1 . GLU 43 43 19623 1 . ASP 44 44 19623 1 . LEU 45 45 19623 1 . LYS 46 46 19623 1 . ASP 47 47 19623 1 . GLU 48 48 19623 1 . ILE 49 49 19623 1 . LEU 50 50 19623 1 . LYS 51 51 19623 1 . ALA 52 52 19623 1 . HIS 53 53 19623 1 . ASP 54 54 19623 1 . ARG 55 55 19623 1 . PHE 56 56 19623 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 19623 _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 $entity . 1329 organism . 'Streptococcus canis' 'Streptococcus canis' . . Bacteria . Streptococcus canis . . . . . . . . . . . . . . . . . . . . . 19623 1 2 1 $entity . 1334 organism . 'Streptococcus dysgalactiae' 'Streptococcus dysgalactiae' . . Bacteria . Streptococcus dysgalactiae . . . . . . . . . . . . . . . . . . . . . 19623 1 3 1 $entity . 1336 organism . 'Streptococcus equi' 'Streptococcus equi' . . Bacteria . Streptococcus equi . . . . . . . . . . . . . . . . . . . . . 19623 1 4 1 $entity . 334413 organism . 'Finegoldia magna' 'Finegoldia magna' . . Bacteria . Finegoldia magna 'ATCC 29328' . . . . . . . . . . . . . . . . . . . . 19623 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 19623 _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 $entity . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . hisPPAL8 . . . . . . 19623 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 19623 _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 GA-79-MBP '[U-100% 13C; U-100% 15N]' . . 1 $entity . . 0.27 . . mM . . . . 19623 1 2 'potassium phosphate' 'natural abundance' . . . . . . 100 . . mM . . . . 19623 1 3 H2O 'natural abundance' . . . . . . 95 . . % . . . . 19623 1 4 D2O 'natural abundance' . . . . . . 5 . . % . . . . 19623 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 19623 _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' 0.1 . M 19623 1 pH 7.0 . pH 19623 1 pressure 1 . atm 19623 1 temperature 283 . K 19623 1 stop_ save_ ############################ # Computer software used # ############################ save_CS-Rosetta _Software.Sf_category software _Software.Sf_framecode CS-Rosetta _Software.Entry_ID 19623 _Software.ID 1 _Software.Name CS-Rosetta _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Shen, Vernon, Baker and Bax' . . 19623 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 19623 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 19623 _Software.ID 2 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 19623 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 19623 2 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 19623 _Software.ID 3 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 19623 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 19623 3 stop_ save_ save_Molmol _Software.Sf_category software _Software.Sf_framecode Molmol _Software.Entry_ID 19623 _Software.ID 4 _Software.Name Molmol _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Koradi, Billeter and Wuthrich' . . 19623 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure display' 19623 4 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 19623 _Software.ID 5 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 19623 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data collection' 19623 5 stop_ save_ save_Procheck _Software.Sf_category software _Software.Sf_framecode Procheck _Software.Entry_ID 19623 _Software.ID 6 _Software.Name Procheck _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Laskowski, MacArthur, Smith, Jones, Hutchinson, Morris, Moss and Thornton' . . 19623 6 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure quality analysis' 19623 6 stop_ save_ save_CSI _Software.Sf_category software _Software.Sf_framecode CSI _Software.Entry_ID 19623 _Software.ID 7 _Software.Name CSI _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'David Wishart, Brian Sykes' . . 19623 7 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Secondary structure prediction' 19623 7 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 19623 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 19623 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details 'with cryo probe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'Avance III' _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 19623 _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 DMX . 600 . . . 19623 1 2 spectrometer_2 Bruker 'Avance III' . 600 'with cryo probe' . . 19623 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 19623 _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 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19623 1 2 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 19623 1 3 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 19623 1 4 '3D HNHA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 19623 1 5 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19623 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 19623 _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 . . . . . . . . . 19623 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 19623 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 19623 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 19623 _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 0.05 _Assigned_chem_shift_list.Chem_shift_13C_err 0.5 _Assigned_chem_shift_list.Chem_shift_15N_err 0.5 _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' 1 $sample_1 . 19623 1 2 '3D CBCA(CO)NH' 1 $sample_1 . 19623 1 3 '3D HNCACB' 1 $sample_1 . 19623 1 4 '3D HNHA' 1 $sample_1 . 19623 1 5 '3D HNCO' 1 $sample_1 . 19623 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 1 1 ASN C C 13 175.052 0.500 . 1 . . . A 1 ASN C . 19623 1 2 . 1 1 1 1 ASN CA C 13 54.283 0.500 . 1 . . . A 1 ASN CA . 19623 1 3 . 1 1 1 1 ASN CB C 13 37.449 0.500 . 1 . . . A 1 ASN CB . 19623 1 4 . 1 1 2 2 GLY H H 1 8.533 0.005 . 1 . . . A 2 GLY H . 19623 1 5 . 1 1 2 2 GLY HA2 H 1 3.943 0.050 . 1 . . . A 2 GLY HA2 . 19623 1 6 . 1 1 2 2 GLY HA3 H 1 3.943 0.050 . 1 . . . A 2 GLY HA3 . 19623 1 7 . 1 1 2 2 GLY C C 13 173.996 0.500 . 1 . . . A 2 GLY C . 19623 1 8 . 1 1 2 2 GLY CA C 13 45.211 0.199 . 1 . . . A 2 GLY CA . 19623 1 9 . 1 1 2 2 GLY N N 15 113.169 0.500 . 1 . . . A 2 GLY N . 19623 1 10 . 1 1 3 3 ASP H H 1 8.412 0.005 . 1 . . . A 3 ASP H . 19623 1 11 . 1 1 3 3 ASP HA H 1 4.559 0.050 . 1 . . . A 3 ASP HA . 19623 1 12 . 1 1 3 3 ASP C C 13 176.675 0.500 . 1 . . . A 3 ASP C . 19623 1 13 . 1 1 3 3 ASP CA C 13 54.489 0.167 . 1 . . . A 3 ASP CA . 19623 1 14 . 1 1 3 3 ASP CB C 13 41.197 0.096 . 1 . . . A 3 ASP CB . 19623 1 15 . 1 1 3 3 ASP N N 15 120.717 0.034 . 1 . . . A 3 ASP N . 19623 1 16 . 1 1 4 4 LYS H H 1 8.49 0.004 . 1 . . . A 4 LYS H . 19623 1 17 . 1 1 4 4 LYS HA H 1 4.246 0.050 . 1 . . . A 4 LYS HA . 19623 1 18 . 1 1 4 4 LYS C C 13 177.301 0.500 . 1 . . . A 4 LYS C . 19623 1 19 . 1 1 4 4 LYS CA C 13 56.606 0.015 . 1 . . . A 4 LYS CA . 19623 1 20 . 1 1 4 4 LYS CB C 13 32.436 0.058 . 1 . . . A 4 LYS CB . 19623 1 21 . 1 1 4 4 LYS N N 15 121.955 0.066 . 1 . . . A 4 LYS N . 19623 1 22 . 1 1 5 5 GLY H H 1 8.491 0.001 . 1 . . . A 5 GLY H . 19623 1 23 . 1 1 5 5 GLY HA2 H 1 3.884 0.050 . 1 . . . A 5 GLY HA2 . 19623 1 24 . 1 1 5 5 GLY HA3 H 1 3.884 0.050 . 1 . . . A 5 GLY HA3 . 19623 1 25 . 1 1 5 5 GLY C C 13 174.045 0.500 . 1 . . . A 5 GLY C . 19623 1 26 . 1 1 5 5 GLY CA C 13 45.305 0.058 . 1 . . . A 5 GLY CA . 19623 1 27 . 1 1 5 5 GLY N N 15 109.376 0.050 . 1 . . . A 5 GLY N . 19623 1 28 . 1 1 6 6 TYR H H 1 8.134 0.005 . 1 . . . A 6 TYR H . 19623 1 29 . 1 1 6 6 TYR HA H 1 4.51 0.050 . 1 . . . A 6 TYR HA . 19623 1 30 . 1 1 6 6 TYR C C 13 175.952 0.500 . 1 . . . A 6 TYR C . 19623 1 31 . 1 1 6 6 TYR CA C 13 58.383 0.073 . 1 . . . A 6 TYR CA . 19623 1 32 . 1 1 6 6 TYR CB C 13 38.562 0.035 . 1 . . . A 6 TYR CB . 19623 1 33 . 1 1 6 6 TYR N N 15 120.416 0.057 . 1 . . . A 6 TYR N . 19623 1 34 . 1 1 7 7 ASN H H 1 8.557 0.005 . 1 . . . A 7 ASN H . 19623 1 35 . 1 1 7 7 ASN HA H 1 4.588 0.050 . 1 . . . A 7 ASN HA . 19623 1 36 . 1 1 7 7 ASN C C 13 175.521 0.500 . 1 . . . A 7 ASN C . 19623 1 37 . 1 1 7 7 ASN CA C 13 53.408 0.104 . 1 . . . A 7 ASN CA . 19623 1 38 . 1 1 7 7 ASN CB C 13 38.78 0.051 . 1 . . . A 7 ASN CB . 19623 1 39 . 1 1 7 7 ASN N N 15 122.415 0.057 . 1 . . . A 7 ASN N . 19623 1 40 . 1 1 8 8 GLY H H 1 8.285 0.001 . 1 . . . A 8 GLY H . 19623 1 41 . 1 1 8 8 GLY HA2 H 1 3.865 0.050 . 1 . . . A 8 GLY HA2 . 19623 1 42 . 1 1 8 8 GLY HA3 H 1 3.865 0.050 . 1 . . . A 8 GLY HA3 . 19623 1 43 . 1 1 8 8 GLY C C 13 175.609 0.500 . 1 . . . A 8 GLY C . 19623 1 44 . 1 1 8 8 GLY CA C 13 45.99 0.039 . 1 . . . A 8 GLY CA . 19623 1 45 . 1 1 8 8 GLY N N 15 109.431 0.039 . 1 . . . A 8 GLY N . 19623 1 46 . 1 1 9 9 LEU H H 1 8.136 0.006 . 1 . . . A 9 LEU H . 19623 1 47 . 1 1 9 9 LEU HA H 1 3.933 0.050 . 1 . . . A 9 LEU HA . 19623 1 48 . 1 1 9 9 LEU C C 13 177.458 0.500 . 1 . . . A 9 LEU C . 19623 1 49 . 1 1 9 9 LEU CA C 13 58.248 0.171 . 1 . . . A 9 LEU CA . 19623 1 50 . 1 1 9 9 LEU CB C 13 41.69 0.114 . 1 . . . A 9 LEU CB . 19623 1 51 . 1 1 9 9 LEU N N 15 123.596 0.051 . 1 . . . A 9 LEU N . 19623 1 52 . 1 1 10 10 ALA H H 1 8.361 0.003 . 1 . . . A 10 ALA H . 19623 1 53 . 1 1 10 10 ALA HA H 1 3.933 0.050 . 1 . . . A 10 ALA HA . 19623 1 54 . 1 1 10 10 ALA C C 13 181.14 0.500 . 1 . . . A 10 ALA C . 19623 1 55 . 1 1 10 10 ALA CA C 13 55.505 0.088 . 1 . . . A 10 ALA CA . 19623 1 56 . 1 1 10 10 ALA CB C 13 17.791 0.074 . 1 . . . A 10 ALA CB . 19623 1 57 . 1 1 10 10 ALA N N 15 121.31 0.092 . 1 . . . A 10 ALA N . 19623 1 58 . 1 1 11 11 GLU H H 1 8.49 0.003 . 1 . . . A 11 GLU H . 19623 1 59 . 1 1 11 11 GLU HA H 1 3.992 0.050 . 1 . . . A 11 GLU HA . 19623 1 60 . 1 1 11 11 GLU C C 13 178.797 0.500 . 1 . . . A 11 GLU C . 19623 1 61 . 1 1 11 11 GLU CA C 13 59.892 0.095 . 1 . . . A 11 GLU CA . 19623 1 62 . 1 1 11 11 GLU CB C 13 28.991 0.061 . 1 . . . A 11 GLU CB . 19623 1 63 . 1 1 11 11 GLU N N 15 118.893 0.329 . 1 . . . A 11 GLU N . 19623 1 64 . 1 1 12 12 ALA H H 1 8.099 0.008 . 1 . . . A 12 ALA H . 19623 1 65 . 1 1 12 12 ALA HA H 1 4.08 0.050 . 1 . . . A 12 ALA HA . 19623 1 66 . 1 1 12 12 ALA C C 13 181.228 0.500 . 1 . . . A 12 ALA C . 19623 1 67 . 1 1 12 12 ALA CA C 13 55.218 0.036 . 1 . . . A 12 ALA CA . 19623 1 68 . 1 1 12 12 ALA CB C 13 18.462 0.107 . 1 . . . A 12 ALA CB . 19623 1 69 . 1 1 12 12 ALA N N 15 122.362 0.022 . 1 . . . A 12 ALA N . 19623 1 70 . 1 1 13 13 LYS H H 1 8.382 0.007 . 1 . . . A 13 LYS H . 19623 1 71 . 1 1 13 13 LYS HA H 1 3.62 0.050 . 1 . . . A 13 LYS HA . 19623 1 72 . 1 1 13 13 LYS C C 13 177.203 0.500 . 1 . . . A 13 LYS C . 19623 1 73 . 1 1 13 13 LYS CA C 13 60.39 0.084 . 1 . . . A 13 LYS CA . 19623 1 74 . 1 1 13 13 LYS CB C 13 33.624 0.191 . 1 . . . A 13 LYS CB . 19623 1 75 . 1 1 13 13 LYS N N 15 118.689 0.075 . 1 . . . A 13 LYS N . 19623 1 76 . 1 1 14 14 GLU H H 1 7.952 0.007 . 1 . . . A 14 GLU H . 19623 1 77 . 1 1 14 14 GLU HA H 1 4.285 0.050 . 1 . . . A 14 GLU HA . 19623 1 78 . 1 1 14 14 GLU C C 13 179.404 0.500 . 1 . . . A 14 GLU C . 19623 1 79 . 1 1 14 14 GLU CA C 13 60.007 0.014 . 1 . . . A 14 GLU CA . 19623 1 80 . 1 1 14 14 GLU CB C 13 29.418 0.025 . 1 . . . A 14 GLU CB . 19623 1 81 . 1 1 14 14 GLU N N 15 117.865 0.068 . 1 . . . A 14 GLU N . 19623 1 82 . 1 1 15 15 LYS H H 1 8.029 0.002 . 1 . . . A 15 LYS H . 19623 1 83 . 1 1 15 15 LYS HA H 1 3.933 0.050 . 1 . . . A 15 LYS HA . 19623 1 84 . 1 1 15 15 LYS C C 13 177.976 0.500 . 1 . . . A 15 LYS C . 19623 1 85 . 1 1 15 15 LYS CA C 13 59.591 0.500 . 1 . . . A 15 LYS CA . 19623 1 86 . 1 1 15 15 LYS CB C 13 32.275 0.024 . 1 . . . A 15 LYS CB . 19623 1 87 . 1 1 15 15 LYS N N 15 119.02 0.107 . 1 . . . A 15 LYS N . 19623 1 88 . 1 1 16 16 ALA H H 1 7.904 0.005 . 1 . . . A 16 ALA H . 19623 1 89 . 1 1 16 16 ALA HA H 1 3.962 0.050 . 1 . . . A 16 ALA HA . 19623 1 90 . 1 1 16 16 ALA C C 13 179.14 0.500 . 1 . . . A 16 ALA C . 19623 1 91 . 1 1 16 16 ALA CA C 13 55.426 0.166 . 1 . . . A 16 ALA CA . 19623 1 92 . 1 1 16 16 ALA CB C 13 18.41 0.002 . 1 . . . A 16 ALA CB . 19623 1 93 . 1 1 16 16 ALA N N 15 120.41 0.098 . 1 . . . A 16 ALA N . 19623 1 94 . 1 1 17 17 ILE H H 1 8.5 0.004 . 1 . . . A 17 ILE H . 19623 1 95 . 1 1 17 17 ILE HA H 1 5.85 0.050 . 1 . . . A 17 ILE HA . 19623 1 96 . 1 1 17 17 ILE C C 13 177.604 0.500 . 1 . . . A 17 ILE C . 19623 1 97 . 1 1 17 17 ILE CA C 13 66.545 0.105 . 1 . . . A 17 ILE CA . 19623 1 98 . 1 1 17 17 ILE CB C 13 37.843 0.288 . 1 . . . A 17 ILE CB . 19623 1 99 . 1 1 17 17 ILE N N 15 117.363 0.017 . 1 . . . A 17 ILE N . 19623 1 100 . 1 1 18 18 LYS H H 1 7.833 0.002 . 1 . . . A 18 LYS H . 19623 1 101 . 1 1 18 18 LYS HA H 1 3.865 0.050 . 1 . . . A 18 LYS HA . 19623 1 102 . 1 1 18 18 LYS C C 13 176.653 0.500 . 1 . . . A 18 LYS C . 19623 1 103 . 1 1 18 18 LYS CA C 13 60.189 0.500 . 1 . . . A 18 LYS CA . 19623 1 104 . 1 1 18 18 LYS CB C 13 32.26 0.500 . 1 . . . A 18 LYS CB . 19623 1 105 . 1 1 18 18 LYS N N 15 119.838 0.051 . 1 . . . A 18 LYS N . 19623 1 106 . 1 1 19 19 ASP H H 1 8.479 0.009 . 1 . . . A 19 ASP H . 19623 1 107 . 1 1 19 19 ASP HA H 1 4.569 0.050 . 1 . . . A 19 ASP HA . 19623 1 108 . 1 1 19 19 ASP C C 13 179.12 0.500 . 1 . . . A 19 ASP C . 19623 1 109 . 1 1 19 19 ASP CA C 13 57.108 0.401 . 1 . . . A 19 ASP CA . 19623 1 110 . 1 1 19 19 ASP CB C 13 40.853 0.364 . 1 . . . A 19 ASP CB . 19623 1 111 . 1 1 19 19 ASP N N 15 120.497 0.500 . 1 . . . A 19 ASP N . 19623 1 112 . 1 1 20 20 LEU H H 1 8.136 0.012 . 1 . . . A 20 LEU H . 19623 1 113 . 1 1 20 20 LEU HA H 1 4.148 0.050 . 1 . . . A 20 LEU HA . 19623 1 114 . 1 1 20 20 LEU C C 13 178.377 0.500 . 1 . . . A 20 LEU C . 19623 1 115 . 1 1 20 20 LEU CA C 13 58.225 0.032 . 1 . . . A 20 LEU CA . 19623 1 116 . 1 1 20 20 LEU CB C 13 41.585 0.727 . 1 . . . A 20 LEU CB . 19623 1 117 . 1 1 20 20 LEU N N 15 121.66 0.009 . 1 . . . A 20 LEU N . 19623 1 118 . 1 1 21 21 LYS H H 1 8.043 0.004 . 1 . . . A 21 LYS H . 19623 1 119 . 1 1 21 21 LYS HA H 1 3.904 0.050 . 1 . . . A 21 LYS HA . 19623 1 120 . 1 1 21 21 LYS C C 13 179.785 0.500 . 1 . . . A 21 LYS C . 19623 1 121 . 1 1 21 21 LYS CA C 13 59.557 0.084 . 1 . . . A 21 LYS CA . 19623 1 122 . 1 1 21 21 LYS CB C 13 29.655 0.022 . 1 . . . A 21 LYS CB . 19623 1 123 . 1 1 21 21 LYS N N 15 120.182 0.037 . 1 . . . A 21 LYS N . 19623 1 124 . 1 1 22 22 ILE H H 1 8.735 0.004 . 1 . . . A 22 ILE H . 19623 1 125 . 1 1 22 22 ILE HA H 1 3.522 0.050 . 1 . . . A 22 ILE HA . 19623 1 126 . 1 1 22 22 ILE C C 13 177.399 0.500 . 1 . . . A 22 ILE C . 19623 1 127 . 1 1 22 22 ILE CA C 13 64.863 0.411 . 1 . . . A 22 ILE CA . 19623 1 128 . 1 1 22 22 ILE CB C 13 38.046 0.081 . 1 . . . A 22 ILE CB . 19623 1 129 . 1 1 22 22 ILE N N 15 121.523 0.010 . 1 . . . A 22 ILE N . 19623 1 130 . 1 1 23 23 TYR H H 1 7.291 0.003 . 1 . . . A 23 TYR H . 19623 1 131 . 1 1 23 23 TYR HA H 1 4.481 0.050 . 1 . . . A 23 TYR HA . 19623 1 132 . 1 1 23 23 TYR C C 13 176.02 0.500 . 1 . . . A 23 TYR C . 19623 1 133 . 1 1 23 23 TYR CA C 13 58.369 0.214 . 1 . . . A 23 TYR CA . 19623 1 134 . 1 1 23 23 TYR CB C 13 38.499 0.215 . 1 . . . A 23 TYR CB . 19623 1 135 . 1 1 23 23 TYR N N 15 117.506 0.120 . 1 . . . A 23 TYR N . 19623 1 136 . 1 1 24 24 GLY H H 1 7.91 0.003 . 1 . . . A 24 GLY H . 19623 1 137 . 1 1 24 24 GLY HA2 H 1 3.855 0.050 . 1 . . . A 24 GLY HA2 . 19623 1 138 . 1 1 24 24 GLY HA3 H 1 3.855 0.050 . 1 . . . A 24 GLY HA3 . 19623 1 139 . 1 1 24 24 GLY C C 13 174.651 0.500 . 1 . . . A 24 GLY C . 19623 1 140 . 1 1 24 24 GLY CA C 13 46.409 0.147 . 1 . . . A 24 GLY CA . 19623 1 141 . 1 1 24 24 GLY N N 15 108.209 0.046 . 1 . . . A 24 GLY N . 19623 1 142 . 1 1 25 25 ILE H H 1 7.383 0.010 . 1 . . . A 25 ILE H . 19623 1 143 . 1 1 25 25 ILE HA H 1 3.747 0.050 . 1 . . . A 25 ILE HA . 19623 1 144 . 1 1 25 25 ILE C C 13 175.864 0.500 . 1 . . . A 25 ILE C . 19623 1 145 . 1 1 25 25 ILE CA C 13 60.984 0.013 . 1 . . . A 25 ILE CA . 19623 1 146 . 1 1 25 25 ILE CB C 13 37.12 0.068 . 1 . . . A 25 ILE CB . 19623 1 147 . 1 1 25 25 ILE N N 15 119.897 0.002 . 1 . . . A 25 ILE N . 19623 1 148 . 1 1 26 26 GLY H H 1 8.811 0.022 . 1 . . . A 26 GLY H . 19623 1 149 . 1 1 26 26 GLY HA2 H 1 4.148 0.050 . 1 . . . A 26 GLY HA2 . 19623 1 150 . 1 1 26 26 GLY HA3 H 1 4.148 0.050 . 1 . . . A 26 GLY HA3 . 19623 1 151 . 1 1 26 26 GLY C C 13 174.847 0.500 . 1 . . . A 26 GLY C . 19623 1 152 . 1 1 26 26 GLY CA C 13 45.322 0.076 . 1 . . . A 26 GLY CA . 19623 1 153 . 1 1 26 26 GLY N N 15 111.58 0.046 . 1 . . . A 26 GLY N . 19623 1 154 . 1 1 27 27 GLU H H 1 8.711 0.004 . 1 . . . A 27 GLU H . 19623 1 155 . 1 1 27 27 GLU C C 13 177.311 0.500 . 1 . . . A 27 GLU C . 19623 1 156 . 1 1 27 27 GLU CA C 13 59.73 0.088 . 1 . . . A 27 GLU CA . 19623 1 157 . 1 1 27 27 GLU CB C 13 29.933 0.254 . 1 . . . A 27 GLU CB . 19623 1 158 . 1 1 27 27 GLU N N 15 120.229 0.500 . 1 . . . A 27 GLU N . 19623 1 159 . 1 1 28 28 HIS H H 1 8.87 0.004 . 1 . . . A 28 HIS H . 19623 1 160 . 1 1 28 28 HIS C C 13 176.949 0.500 . 1 . . . A 28 HIS C . 19623 1 161 . 1 1 28 28 HIS CA C 13 59.674 0.267 . 1 . . . A 28 HIS CA . 19623 1 162 . 1 1 28 28 HIS CB C 13 29.838 0.082 . 1 . . . A 28 HIS CB . 19623 1 163 . 1 1 28 28 HIS N N 15 117.558 0.054 . 1 . . . A 28 HIS N . 19623 1 164 . 1 1 29 29 TYR H H 1 7.227 0.006 . 1 . . . A 29 TYR H . 19623 1 165 . 1 1 29 29 TYR HA H 1 4.09 0.050 . 1 . . . A 29 TYR HA . 19623 1 166 . 1 1 29 29 TYR C C 13 177.552 0.500 . 1 . . . A 29 TYR C . 19623 1 167 . 1 1 29 29 TYR CA C 13 60.998 0.066 . 1 . . . A 29 TYR CA . 19623 1 168 . 1 1 29 29 TYR CB C 13 38.683 0.126 . 1 . . . A 29 TYR CB . 19623 1 169 . 1 1 29 29 TYR N N 15 115.589 0.016 . 1 . . . A 29 TYR N . 19623 1 170 . 1 1 30 30 ILE H H 1 7.485 0.001 . 1 . . . A 30 ILE H . 19623 1 171 . 1 1 30 30 ILE HA H 1 3.444 0.050 . 1 . . . A 30 ILE HA . 19623 1 172 . 1 1 30 30 ILE C C 13 178.211 0.500 . 1 . . . A 30 ILE C . 19623 1 173 . 1 1 30 30 ILE CA C 13 65.64 0.131 . 1 . . . A 30 ILE CA . 19623 1 174 . 1 1 30 30 ILE CB C 13 37.553 0.105 . 1 . . . A 30 ILE CB . 19623 1 175 . 1 1 30 30 ILE N N 15 120.353 0.122 . 1 . . . A 30 ILE N . 19623 1 176 . 1 1 31 31 LYS H H 1 8.064 0.005 . 1 . . . A 31 LYS H . 19623 1 177 . 1 1 31 31 LYS HA H 1 4.011 0.050 . 1 . . . A 31 LYS HA . 19623 1 178 . 1 1 31 31 LYS C C 13 178.954 0.500 . 1 . . . A 31 LYS C . 19623 1 179 . 1 1 31 31 LYS CA C 13 58.893 0.044 . 1 . . . A 31 LYS CA . 19623 1 180 . 1 1 31 31 LYS CB C 13 31.673 0.117 . 1 . . . A 31 LYS CB . 19623 1 181 . 1 1 31 31 LYS N N 15 117.249 0.095 . 1 . . . A 31 LYS N . 19623 1 182 . 1 1 32 32 LEU H H 1 7.154 0.002 . 1 . . . A 32 LEU H . 19623 1 183 . 1 1 32 32 LEU HA H 1 3.894 0.050 . 1 . . . A 32 LEU HA . 19623 1 184 . 1 1 32 32 LEU C C 13 179.883 0.500 . 1 . . . A 32 LEU C . 19623 1 185 . 1 1 32 32 LEU CA C 13 57.987 0.011 . 1 . . . A 32 LEU CA . 19623 1 186 . 1 1 32 32 LEU CB C 13 41.255 0.001 . 1 . . . A 32 LEU CB . 19623 1 187 . 1 1 32 32 LEU N N 15 117.176 0.114 . 1 . . . A 32 LEU N . 19623 1 188 . 1 1 33 33 ILE H H 1 7.412 0.004 . 1 . . . A 33 ILE H . 19623 1 189 . 1 1 33 33 ILE HA H 1 3.571 0.050 . 1 . . . A 33 ILE HA . 19623 1 190 . 1 1 33 33 ILE C C 13 177.917 0.500 . 1 . . . A 33 ILE C . 19623 1 191 . 1 1 33 33 ILE CA C 13 63.579 0.103 . 1 . . . A 33 ILE CA . 19623 1 192 . 1 1 33 33 ILE CB C 13 35.702 0.500 . 1 . . . A 33 ILE CB . 19623 1 193 . 1 1 33 33 ILE N N 15 118.598 0.103 . 1 . . . A 33 ILE N . 19623 1 194 . 1 1 34 34 GLU H H 1 7.987 0.007 . 1 . . . A 34 GLU H . 19623 1 195 . 1 1 34 34 GLU HA H 1 3.826 0.050 . 1 . . . A 34 GLU HA . 19623 1 196 . 1 1 34 34 GLU C C 13 178.661 0.500 . 1 . . . A 34 GLU C . 19623 1 197 . 1 1 34 34 GLU CA C 13 59.689 0.030 . 1 . . . A 34 GLU CA . 19623 1 198 . 1 1 34 34 GLU CB C 13 29.855 0.214 . 1 . . . A 34 GLU CB . 19623 1 199 . 1 1 34 34 GLU N N 15 116.574 0.500 . 1 . . . A 34 GLU N . 19623 1 200 . 1 1 35 35 LYS H H 1 7.361 0.006 . 1 . . . A 35 LYS H . 19623 1 201 . 1 1 35 35 LYS HA H 1 4.207 0.050 . 1 . . . A 35 LYS HA . 19623 1 202 . 1 1 35 35 LYS C C 13 176.861 0.500 . 1 . . . A 35 LYS C . 19623 1 203 . 1 1 35 35 LYS CA C 13 56.328 0.168 . 1 . . . A 35 LYS CA . 19623 1 204 . 1 1 35 35 LYS CB C 13 33.007 0.075 . 1 . . . A 35 LYS CB . 19623 1 205 . 1 1 35 35 LYS N N 15 114.863 0.500 . 1 . . . A 35 LYS N . 19623 1 206 . 1 1 36 36 ALA H H 1 7.365 0.004 . 1 . . . A 36 ALA H . 19623 1 207 . 1 1 36 36 ALA HA H 1 4.129 0.050 . 1 . . . A 36 ALA HA . 19623 1 208 . 1 1 36 36 ALA C C 13 178.279 0.500 . 1 . . . A 36 ALA C . 19623 1 209 . 1 1 36 36 ALA CA C 13 53.257 0.126 . 1 . . . A 36 ALA CA . 19623 1 210 . 1 1 36 36 ALA CB C 13 19.581 0.083 . 1 . . . A 36 ALA CB . 19623 1 211 . 1 1 36 36 ALA N N 15 124.407 0.036 . 1 . . . A 36 ALA N . 19623 1 212 . 1 1 37 37 LYS H H 1 8.908 0.007 . 1 . . . A 37 LYS H . 19623 1 213 . 1 1 37 37 LYS HA H 1 4.383 0.050 . 1 . . . A 37 LYS HA . 19623 1 214 . 1 1 37 37 LYS C C 13 176.167 0.500 . 1 . . . A 37 LYS C . 19623 1 215 . 1 1 37 37 LYS CA C 13 56.602 0.090 . 1 . . . A 37 LYS CA . 19623 1 216 . 1 1 37 37 LYS CB C 13 34.883 0.193 . 1 . . . A 37 LYS CB . 19623 1 217 . 1 1 37 37 LYS N N 15 116.217 0.095 . 1 . . . A 37 LYS N . 19623 1 218 . 1 1 38 38 GLN H H 1 7.033 0.002 . 1 . . . A 38 GLN H . 19623 1 219 . 1 1 38 38 GLN HA H 1 4.813 0.050 . 1 . . . A 38 GLN HA . 19623 1 220 . 1 1 38 38 GLN C C 13 176.138 0.500 . 1 . . . A 38 GLN C . 19623 1 221 . 1 1 38 38 GLN CA C 13 54.117 0.050 . 1 . . . A 38 GLN CA . 19623 1 222 . 1 1 38 38 GLN CB C 13 32.222 0.276 . 1 . . . A 38 GLN CB . 19623 1 223 . 1 1 38 38 GLN N N 15 113.293 0.058 . 1 . . . A 38 GLN N . 19623 1 224 . 1 1 39 39 VAL H H 1 9.25 0.005 . 1 . . . A 39 VAL H . 19623 1 225 . 1 1 39 39 VAL C C 13 177.751 0.500 . 1 . . . A 39 VAL C . 19623 1 226 . 1 1 39 39 VAL CA C 13 67.737 0.076 . 1 . . . A 39 VAL CA . 19623 1 227 . 1 1 39 39 VAL CB C 13 31.438 0.500 . 1 . . . A 39 VAL CB . 19623 1 228 . 1 1 39 39 VAL N N 15 125.474 0.031 . 1 . . . A 39 VAL N . 19623 1 229 . 1 1 40 40 ALA H H 1 8.903 0.006 . 1 . . . A 40 ALA H . 19623 1 230 . 1 1 40 40 ALA HA H 1 4.041 0.050 . 1 . . . A 40 ALA HA . 19623 1 231 . 1 1 40 40 ALA C C 13 179.081 0.500 . 1 . . . A 40 ALA C . 19623 1 232 . 1 1 40 40 ALA CA C 13 55.059 0.123 . 1 . . . A 40 ALA CA . 19623 1 233 . 1 1 40 40 ALA CB C 13 17.735 0.287 . 1 . . . A 40 ALA CB . 19623 1 234 . 1 1 40 40 ALA N N 15 120.717 0.004 . 1 . . . A 40 ALA N . 19623 1 235 . 1 1 41 41 ALA H H 1 6.701 0.003 . 1 . . . A 41 ALA H . 19623 1 236 . 1 1 41 41 ALA HA H 1 4.236 0.050 . 1 . . . A 41 ALA HA . 19623 1 237 . 1 1 41 41 ALA C C 13 180.294 0.500 . 1 . . . A 41 ALA C . 19623 1 238 . 1 1 41 41 ALA CA C 13 54.688 0.054 . 1 . . . A 41 ALA CA . 19623 1 239 . 1 1 41 41 ALA CB C 13 18.724 0.232 . 1 . . . A 41 ALA CB . 19623 1 240 . 1 1 41 41 ALA N N 15 116.698 0.063 . 1 . . . A 41 ALA N . 19623 1 241 . 1 1 42 42 VAL H H 1 7.552 0.003 . 1 . . . A 42 VAL H . 19623 1 242 . 1 1 42 42 VAL HA H 1 3.278 0.050 . 1 . . . A 42 VAL HA . 19623 1 243 . 1 1 42 42 VAL C C 13 176.812 0.500 . 1 . . . A 42 VAL C . 19623 1 244 . 1 1 42 42 VAL CA C 13 67.641 0.058 . 1 . . . A 42 VAL CA . 19623 1 245 . 1 1 42 42 VAL CB C 13 31.399 0.500 . 1 . . . A 42 VAL CB . 19623 1 246 . 1 1 42 42 VAL N N 15 119.051 0.094 . 1 . . . A 42 VAL N . 19623 1 247 . 1 1 43 43 GLU H H 1 7.804 0.003 . 1 . . . A 43 GLU H . 19623 1 248 . 1 1 43 43 GLU HA H 1 3.855 0.050 . 1 . . . A 43 GLU HA . 19623 1 249 . 1 1 43 43 GLU C C 13 178.973 0.500 . 1 . . . A 43 GLU C . 19623 1 250 . 1 1 43 43 GLU CA C 13 59.393 0.013 . 1 . . . A 43 GLU CA . 19623 1 251 . 1 1 43 43 GLU CB C 13 28.811 0.086 . 1 . . . A 43 GLU CB . 19623 1 252 . 1 1 43 43 GLU N N 15 117.715 0.020 . 1 . . . A 43 GLU N . 19623 1 253 . 1 1 44 44 ASP H H 1 8.169 0.008 . 1 . . . A 44 ASP H . 19623 1 254 . 1 1 44 44 ASP HA H 1 4.363 0.050 . 1 . . . A 44 ASP HA . 19623 1 255 . 1 1 44 44 ASP C C 13 178.211 0.500 . 1 . . . A 44 ASP C . 19623 1 256 . 1 1 44 44 ASP CA C 13 57.308 0.104 . 1 . . . A 44 ASP CA . 19623 1 257 . 1 1 44 44 ASP CB C 13 40.504 0.147 . 1 . . . A 44 ASP CB . 19623 1 258 . 1 1 44 44 ASP N N 15 119.175 0.050 . 1 . . . A 44 ASP N . 19623 1 259 . 1 1 45 45 LEU H H 1 8.119 0.003 . 1 . . . A 45 LEU H . 19623 1 260 . 1 1 45 45 LEU HA H 1 4.119 0.050 . 1 . . . A 45 LEU HA . 19623 1 261 . 1 1 45 45 LEU C C 13 178.416 0.500 . 1 . . . A 45 LEU C . 19623 1 262 . 1 1 45 45 LEU CA C 13 57.294 0.500 . 1 . . . A 45 LEU CA . 19623 1 263 . 1 1 45 45 LEU CB C 13 40.474 0.500 . 1 . . . A 45 LEU CB . 19623 1 264 . 1 1 45 45 LEU N N 15 117.848 0.062 . 1 . . . A 45 LEU N . 19623 1 265 . 1 1 46 46 LYS H H 1 8.483 0.010 . 1 . . . A 46 LYS H . 19623 1 266 . 1 1 46 46 LYS HA H 1 3.972 0.050 . 1 . . . A 46 LYS HA . 19623 1 267 . 1 1 46 46 LYS C C 13 177.653 0.500 . 1 . . . A 46 LYS C . 19623 1 268 . 1 1 46 46 LYS CA C 13 60.276 0.361 . 1 . . . A 46 LYS CA . 19623 1 269 . 1 1 46 46 LYS CB C 13 31.45 0.012 . 1 . . . A 46 LYS CB . 19623 1 270 . 1 1 46 46 LYS N N 15 119.462 0.500 . 1 . . . A 46 LYS N . 19623 1 271 . 1 1 47 47 ASP H H 1 7.846 0.008 . 1 . . . A 47 ASP H . 19623 1 272 . 1 1 47 47 ASP HA H 1 4.344 0.050 . 1 . . . A 47 ASP HA . 19623 1 273 . 1 1 47 47 ASP C C 13 179.384 0.500 . 1 . . . A 47 ASP C . 19623 1 274 . 1 1 47 47 ASP CA C 13 57.687 0.158 . 1 . . . A 47 ASP CA . 19623 1 275 . 1 1 47 47 ASP CB C 13 40.809 0.100 . 1 . . . A 47 ASP CB . 19623 1 276 . 1 1 47 47 ASP N N 15 117.47 0.043 . 1 . . . A 47 ASP N . 19623 1 277 . 1 1 48 48 GLU H H 1 8.327 0.013 . 1 . . . A 48 GLU H . 19623 1 278 . 1 1 48 48 GLU HA H 1 4.011 0.050 . 1 . . . A 48 GLU HA . 19623 1 279 . 1 1 48 48 GLU C C 13 180.724 0.500 . 1 . . . A 48 GLU C . 19623 1 280 . 1 1 48 48 GLU CA C 13 60.091 0.059 . 1 . . . A 48 GLU CA . 19623 1 281 . 1 1 48 48 GLU CB C 13 31.991 0.033 . 1 . . . A 48 GLU CB . 19623 1 282 . 1 1 48 48 GLU N N 15 119.662 0.043 . 1 . . . A 48 GLU N . 19623 1 283 . 1 1 49 49 ILE H H 1 7.667 0.011 . 1 . . . A 49 ILE H . 19623 1 284 . 1 1 49 49 ILE HA H 1 3.738 0.050 . 1 . . . A 49 ILE HA . 19623 1 285 . 1 1 49 49 ILE C C 13 179.238 0.500 . 1 . . . A 49 ILE C . 19623 1 286 . 1 1 49 49 ILE CA C 13 64.592 0.492 . 1 . . . A 49 ILE CA . 19623 1 287 . 1 1 49 49 ILE CB C 13 37.959 0.380 . 1 . . . A 49 ILE CB . 19623 1 288 . 1 1 49 49 ILE N N 15 120.308 0.096 . 1 . . . A 49 ILE N . 19623 1 289 . 1 1 50 50 LEU H H 1 8.474 0.007 . 1 . . . A 50 LEU H . 19623 1 290 . 1 1 50 50 LEU HA H 1 4.559 0.050 . 1 . . . A 50 LEU HA . 19623 1 291 . 1 1 50 50 LEU C C 13 179.971 0.500 . 1 . . . A 50 LEU C . 19623 1 292 . 1 1 50 50 LEU CA C 13 57.794 1.048 . 1 . . . A 50 LEU CA . 19623 1 293 . 1 1 50 50 LEU CB C 13 40.856 0.184 . 1 . . . A 50 LEU CB . 19623 1 294 . 1 1 50 50 LEU N N 15 121.274 0.006 . 1 . . . A 50 LEU N . 19623 1 295 . 1 1 51 51 LYS H H 1 8.197 0.004 . 1 . . . A 51 LYS H . 19623 1 296 . 1 1 51 51 LYS HA H 1 3.982 0.050 . 1 . . . A 51 LYS HA . 19623 1 297 . 1 1 51 51 LYS C C 13 179.189 0.500 . 1 . . . A 51 LYS C . 19623 1 298 . 1 1 51 51 LYS CA C 13 59.526 0.042 . 1 . . . A 51 LYS CA . 19623 1 299 . 1 1 51 51 LYS CB C 13 32.175 0.163 . 1 . . . A 51 LYS CB . 19623 1 300 . 1 1 51 51 LYS N N 15 119.972 0.273 . 1 . . . A 51 LYS N . 19623 1 301 . 1 1 52 52 ALA H H 1 7.809 0.009 . 1 . . . A 52 ALA H . 19623 1 302 . 1 1 52 52 ALA HA H 1 4.158 0.050 . 1 . . . A 52 ALA HA . 19623 1 303 . 1 1 52 52 ALA C C 13 178.015 0.500 . 1 . . . A 52 ALA C . 19623 1 304 . 1 1 52 52 ALA CA C 13 53.662 0.033 . 1 . . . A 52 ALA CA . 19623 1 305 . 1 1 52 52 ALA CB C 13 17.903 0.086 . 1 . . . A 52 ALA CB . 19623 1 306 . 1 1 52 52 ALA N N 15 121.059 0.120 . 1 . . . A 52 ALA N . 19623 1 307 . 1 1 53 53 HIS H H 1 7.598 0.004 . 1 . . . A 53 HIS H . 19623 1 308 . 1 1 53 53 HIS HA H 1 4.373 0.050 . 1 . . . A 53 HIS HA . 19623 1 309 . 1 1 53 53 HIS C C 13 174.015 0.500 . 1 . . . A 53 HIS C . 19623 1 310 . 1 1 53 53 HIS CA C 13 57.409 0.115 . 1 . . . A 53 HIS CA . 19623 1 311 . 1 1 53 53 HIS CB C 13 29.01 0.120 . 1 . . . A 53 HIS CB . 19623 1 312 . 1 1 53 53 HIS N N 15 115.943 0.061 . 1 . . . A 53 HIS N . 19623 1 313 . 1 1 54 54 ASP H H 1 7.974 0.008 . 1 . . . A 54 ASP H . 19623 1 314 . 1 1 54 54 ASP HA H 1 4.442 0.050 . 1 . . . A 54 ASP HA . 19623 1 315 . 1 1 54 54 ASP C C 13 175.609 0.500 . 1 . . . A 54 ASP C . 19623 1 316 . 1 1 54 54 ASP CA C 13 54.971 0.180 . 1 . . . A 54 ASP CA . 19623 1 317 . 1 1 54 54 ASP CB C 13 40.209 0.109 . 1 . . . A 54 ASP CB . 19623 1 318 . 1 1 54 54 ASP N N 15 119.133 0.072 . 1 . . . A 54 ASP N . 19623 1 319 . 1 1 55 55 ARG H H 1 7.943 0.008 . 1 . . . A 55 ARG H . 19623 1 320 . 1 1 55 55 ARG HA H 1 4.324 0.050 . 1 . . . A 55 ARG HA . 19623 1 321 . 1 1 55 55 ARG C C 13 174.671 0.500 . 1 . . . A 55 ARG C . 19623 1 322 . 1 1 55 55 ARG CA C 13 54.785 0.073 . 1 . . . A 55 ARG CA . 19623 1 323 . 1 1 55 55 ARG CB C 13 30.507 0.124 . 1 . . . A 55 ARG CB . 19623 1 324 . 1 1 55 55 ARG N N 15 118.206 0.190 . 1 . . . A 55 ARG N . 19623 1 325 . 1 1 56 56 PHE H H 1 7.663 0.002 . 1 . . . A 56 PHE H . 19623 1 326 . 1 1 56 56 PHE HA H 1 4.334 0.050 . 1 . . . A 56 PHE HA . 19623 1 327 . 1 1 56 56 PHE CA C 13 59.406 0.500 . 1 . . . A 56 PHE CA . 19623 1 328 . 1 1 56 56 PHE CB C 13 40.552 0.500 . 1 . . . A 56 PHE CB . 19623 1 329 . 1 1 56 56 PHE N N 15 125.578 0.042 . 1 . . . A 56 PHE N . 19623 1 stop_ save_