data_15466 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 15466 _Entry.Title ; STRUCTURE CHARACTERISATION OF PINA WW DOMAIN AND COMPARISON WITH OTHER GROUP IV WW DOMAINS, PIN1 AND ESS1 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2007-09-11 _Entry.Accession_date 2007-09-11 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.8.100 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details 'Minimisation of the 20 NMR conformers with NMR constraints.' _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 C. Ng C. A. . 15466 2 Y. Kato Y. . . 15466 3 M. Tanokura M. . . 15466 4 R. Brownlee R. T.C. . 15466 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 . 'not applicable' 'not applicable' . 15466 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'PPIASE DOMAIN' . 15466 'WW DOMAIN GROUP IV' . 15466 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 15466 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 145 15466 '15N chemical shifts' 49 15466 '1H chemical shifts' 330 15466 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 . . 2008-10-22 2007-09-11 update BMRB 'complete entry citation' 15466 1 . . 2008-06-25 2007-09-11 original author 'original release' 15466 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2JV4 'BMRB Entry Tracking System' 15466 stop_ save_ ############### # Citations # ############### save_citations _Citation.Sf_category citations _Citation.Sf_framecode citations _Citation.Entry_ID 15466 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 18503784 _Citation.Full_citation . _Citation.Title 'Structural characterisation of PinA WW domain and a comparison with other Group IV WW domains, Pin1 and Ess1' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biochim. Biophys. Acta' _Citation.Journal_name_full 'Biochimica et Biophysica Acta' _Citation.Journal_volume 1784 _Citation.Journal_issue 9 _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 1208 _Citation.Page_last 1214 _Citation.Year 2008 _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 Chai Ng . A. . 15466 1 2 Yusuke Kato . . . 15466 1 3 Masaru Tanokura . . . 15466 1 4 Robert Brownlee . T.C. . 15466 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 15466 _Assembly.ID 1 _Assembly.Name 'PinA WW domain' _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 'Anti-parallel beta-sheet and followed by alpha-helix' _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 'PEPTIDYL-PROLYL CIS/TRANS ISOMERASE' 1 $PEPTIDYL-PROLYL_CIS_TRANS_ISOMERASE A . yes native no no . . . 15466 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_PEPTIDYL-PROLYL_CIS_TRANS_ISOMERASE _Entity.Sf_category entity _Entity.Sf_framecode PEPTIDYL-PROLYL_CIS_TRANS_ISOMERASE _Entity.Entry_ID 15466 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name PEPTIDYL-PROLYL_CIS/TRANS_ISOMERASE _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 ; GSMVNTGLPAGWEVRHSNSK NLPYYFNPATRESRWEPPAD TDMETLKMYMATYH ; _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 54 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment 'WW DOMAIN, RESIDUES 1-54' _Entity.Mutation . _Entity.EC_number 5.2.1.8 _Entity.Calc_isoelectric_point . _Entity.Formula_weight 6262.056 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-26 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 BMRB 15003 . WW_Domain_polypeptide . . . . . 98.15 53 100.00 100.00 1.15e-30 . . . . 15466 1 2 no PDB 2JV4 . "Structure Characterisation Of Pina Ww Domain And Comparison With Other Group Iv Ww Domains, Pin1 And Ess1" . . . . . 100.00 54 100.00 100.00 1.54e-31 . . . . 15466 1 3 no GB AAC49984 . "peptidyl-prolyl cis/trans isomerase [Aspergillus nidulans]" . . . . . 96.30 176 100.00 100.00 1.50e-30 . . . . 15466 1 4 no GB EAA57931 . "hypothetical protein AN6145.2 [Aspergillus nidulans FGSC A4]" . . . . . 94.44 210 100.00 100.00 7.79e-29 . . . . 15466 1 5 no REF XP_663749 . "hypothetical protein AN6145.2 [Aspergillus nidulans FGSC A4]" . . . . . 94.44 210 100.00 100.00 7.79e-29 . . . . 15466 1 6 no TPE CBF70093 . "TPA: Peptidyl-prolyl cis/trans isomerase [Source:UniProtKB/TrEMBL;Acc:O42735] [Aspergillus nidulans FGSC A4]" . . . . . 96.30 176 100.00 100.00 1.50e-30 . . . . 15466 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 . 15466 1 2 . SER . 15466 1 3 . MET . 15466 1 4 . VAL . 15466 1 5 . ASN . 15466 1 6 . THR . 15466 1 7 . GLY . 15466 1 8 . LEU . 15466 1 9 . PRO . 15466 1 10 . ALA . 15466 1 11 . GLY . 15466 1 12 . TRP . 15466 1 13 . GLU . 15466 1 14 . VAL . 15466 1 15 . ARG . 15466 1 16 . HIS . 15466 1 17 . SER . 15466 1 18 . ASN . 15466 1 19 . SER . 15466 1 20 . LYS . 15466 1 21 . ASN . 15466 1 22 . LEU . 15466 1 23 . PRO . 15466 1 24 . TYR . 15466 1 25 . TYR . 15466 1 26 . PHE . 15466 1 27 . ASN . 15466 1 28 . PRO . 15466 1 29 . ALA . 15466 1 30 . THR . 15466 1 31 . ARG . 15466 1 32 . GLU . 15466 1 33 . SER . 15466 1 34 . ARG . 15466 1 35 . TRP . 15466 1 36 . GLU . 15466 1 37 . PRO . 15466 1 38 . PRO . 15466 1 39 . ALA . 15466 1 40 . ASP . 15466 1 41 . THR . 15466 1 42 . ASP . 15466 1 43 . MET . 15466 1 44 . GLU . 15466 1 45 . THR . 15466 1 46 . LEU . 15466 1 47 . LYS . 15466 1 48 . MET . 15466 1 49 . TYR . 15466 1 50 . MET . 15466 1 51 . ALA . 15466 1 52 . THR . 15466 1 53 . TYR . 15466 1 54 . HIS . 15466 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 15466 1 . SER 2 2 15466 1 . MET 3 3 15466 1 . VAL 4 4 15466 1 . ASN 5 5 15466 1 . THR 6 6 15466 1 . GLY 7 7 15466 1 . LEU 8 8 15466 1 . PRO 9 9 15466 1 . ALA 10 10 15466 1 . GLY 11 11 15466 1 . TRP 12 12 15466 1 . GLU 13 13 15466 1 . VAL 14 14 15466 1 . ARG 15 15 15466 1 . HIS 16 16 15466 1 . SER 17 17 15466 1 . ASN 18 18 15466 1 . SER 19 19 15466 1 . LYS 20 20 15466 1 . ASN 21 21 15466 1 . LEU 22 22 15466 1 . PRO 23 23 15466 1 . TYR 24 24 15466 1 . TYR 25 25 15466 1 . PHE 26 26 15466 1 . ASN 27 27 15466 1 . PRO 28 28 15466 1 . ALA 29 29 15466 1 . THR 30 30 15466 1 . ARG 31 31 15466 1 . GLU 32 32 15466 1 . SER 33 33 15466 1 . ARG 34 34 15466 1 . TRP 35 35 15466 1 . GLU 36 36 15466 1 . PRO 37 37 15466 1 . PRO 38 38 15466 1 . ALA 39 39 15466 1 . ASP 40 40 15466 1 . THR 41 41 15466 1 . ASP 42 42 15466 1 . MET 43 43 15466 1 . GLU 44 44 15466 1 . THR 45 45 15466 1 . LEU 46 46 15466 1 . LYS 47 47 15466 1 . MET 48 48 15466 1 . TYR 49 49 15466 1 . MET 50 50 15466 1 . ALA 51 51 15466 1 . THR 52 52 15466 1 . TYR 53 53 15466 1 . HIS 54 54 15466 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 15466 _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 $PEPTIDYL-PROLYL_CIS_TRANS_ISOMERASE . 162425 organism . 'ASPERGILLUS NIDULANS' 'ASPERGILLUS NIDULANS' . . Eukaryota Fungi ASPERGILLUS NIDULANS . . . . . . . . . . . . . . . . PINA . . . . 15466 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 15466 _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 $PEPTIDYL-PROLYL_CIS_TRANS_ISOMERASE . 'recombinant technology' 'ESCHERICHIA COLI' BACTERIA . . ESCHERICHIA COLI BL21(DE3) . . . . . . . . . . . . PLASMID . . PLYSS . . . . . . 15466 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 15466 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.8 MM [U-100% 13C, U-100% 15N] WW DOMAIN POLYPEPTIDE, 50 MM SODIUM PHOSPHATE, 50 MM SODIUM CHLORIDE, 0.02 % SODIUM AZIDE, 10% D2O, 90% H2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'PEPTIDYL-PROLYL CIS/TRANS ISOMERASE' '[U-100% 13C; U-100% 15N]' . . 1 $PEPTIDYL-PROLYL_CIS_TRANS_ISOMERASE . . 1.8 . . mM . . . . 15466 1 2 'sodium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 15466 1 3 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 15466 1 4 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 15466 1 5 H2O 'natural abundance' . . . . . . 90 . . % . . . . 15466 1 6 D2O . . . . . . . 10 . . % . . . . 15466 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 15466 _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' 0.2 . M 15466 1 pH 5.0 . pH 15466 1 pressure 1 . atm 15466 1 temperature 283 . K 15466 1 stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 15466 _Software.ID 1 _Software.Name CYANA _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 15466 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 15466 1 stop_ save_ save_NMRPIPE _Software.Sf_category software _Software.Sf_framecode NMRPIPE _Software.Entry_ID 15466 _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' . . 15466 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 15466 2 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 15466 _Software.ID 3 _Software.Name SPARKY _Software.Version 3 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 15466 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 15466 3 'data analysis' 15466 3 'peak picking' 15466 3 stop_ save_ save_VNMR _Software.Sf_category software _Software.Sf_framecode VNMR _Software.Entry_ID 15466 _Software.ID 4 _Software.Name VNMR _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Varian . . 15466 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 15466 4 stop_ save_ save_TALOS _Software.Sf_category software _Software.Sf_framecode TALOS _Software.Entry_ID 15466 _Software.ID 5 _Software.Name TALOS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Cornilescu, Delaglio and Bax' . . 15466 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Dihedral angle' 15466 5 stop_ save_ save_AMBER _Software.Sf_category software _Software.Sf_framecode AMBER _Software.Entry_ID 15466 _Software.ID 6 _Software.Name AMBER _Software.Version 9 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Koll' . . 15466 6 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Energy minimisation' 15466 6 refinement 15466 6 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 15466 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer VARIAN _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_500 _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode 500 _NMR_spectrometer_list.Entry_ID 15466 _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 VARIAN INOVA . 500 . . . 15466 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 15466 _Experiment_list.ID 1 _Experiment_list.Details 'LOWEST ENERGY CONFORMER IN THIS ENSEMBLE : 1' 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 '3D HNHA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15466 1 2 '3D_13C- SEPARATED_ NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15466 1 3 '3D_15N- SEPARATED_ NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15466 1 4 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15466 1 5 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15466 1 6 '3D HN(COCA)CB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15466 1 7 '3D HCCH -COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15466 1 8 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15466 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 15466 _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 . indirect 0.251449530 . . . . . . . . . 15466 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 15466 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.101329118 . . . . . . . . . 15466 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 15466 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 4 '2D 1H-15N HSQC' . . . 15466 1 5 '3D HNCACB' . . . 15466 1 6 '3D HN(COCA)CB' . . . 15466 1 8 '3D HCCH-TOCSY' . . . 15466 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 SER H H 1 8.750 0.020 . 1 . . . . 1 SER H . 15466 1 2 . 1 1 2 2 SER HA H 1 4.525 0.020 . 1 . . . . 1 SER HA . 15466 1 3 . 1 1 2 2 SER HB2 H 1 3.867 0.020 . 2 . . . . 1 SER HB2 . 15466 1 4 . 1 1 2 2 SER HB3 H 1 3.867 0.020 . 2 . . . . 1 SER HB3 . 15466 1 5 . 1 1 2 2 SER CA C 13 58.881 0.400 . 1 . . . . 1 SER CA . 15466 1 6 . 1 1 2 2 SER CB C 13 64.471 0.400 . 1 . . . . 1 SER CB . 15466 1 7 . 1 1 2 2 SER N N 15 115.758 0.400 . 1 . . . . 1 SER N . 15466 1 8 . 1 1 3 3 MET H H 1 8.686 0.020 . 1 . . . . 2 MET H . 15466 1 9 . 1 1 3 3 MET HA H 1 4.575 0.020 . 1 . . . . 2 MET HA . 15466 1 10 . 1 1 3 3 MET HB2 H 1 2.042 0.020 . 2 . . . . 2 MET HB2 . 15466 1 11 . 1 1 3 3 MET HB3 H 1 2.123 0.020 . 2 . . . . 2 MET HB3 . 15466 1 12 . 1 1 3 3 MET HG2 H 1 2.576 0.020 . 2 . . . . 2 MET HG2 . 15466 1 13 . 1 1 3 3 MET HG3 H 1 2.634 0.020 . 2 . . . . 2 MET HG3 . 15466 1 14 . 1 1 3 3 MET CA C 13 56.193 0.400 . 1 . . . . 2 MET CA . 15466 1 15 . 1 1 3 3 MET N N 15 123.057 0.400 . 1 . . . . 2 MET N . 15466 1 16 . 1 1 4 4 VAL H H 1 8.308 0.020 . 1 . . . . 3 VAL H . 15466 1 17 . 1 1 4 4 VAL HA H 1 4.152 0.020 . 1 . . . . 3 VAL HA . 15466 1 18 . 1 1 4 4 VAL HB H 1 2.075 0.020 . 1 . . . . 3 VAL HB . 15466 1 19 . 1 1 4 4 VAL HG11 H 1 0.972 0.020 . 2 . . . . 3 VAL HG1 . 15466 1 20 . 1 1 4 4 VAL HG12 H 1 0.972 0.020 . 2 . . . . 3 VAL HG1 . 15466 1 21 . 1 1 4 4 VAL HG13 H 1 0.972 0.020 . 2 . . . . 3 VAL HG1 . 15466 1 22 . 1 1 4 4 VAL HG21 H 1 0.972 0.020 . 2 . . . . 3 VAL HG2 . 15466 1 23 . 1 1 4 4 VAL HG22 H 1 0.972 0.020 . 2 . . . . 3 VAL HG2 . 15466 1 24 . 1 1 4 4 VAL HG23 H 1 0.972 0.020 . 2 . . . . 3 VAL HG2 . 15466 1 25 . 1 1 4 4 VAL CA C 13 62.752 0.400 . 1 . . . . 3 VAL CA . 15466 1 26 . 1 1 4 4 VAL CB C 13 33.493 0.400 . 1 . . . . 3 VAL CB . 15466 1 27 . 1 1 4 4 VAL CG1 C 13 21.493 0.400 . 1 . . . . 3 VAL CG1 . 15466 1 28 . 1 1 4 4 VAL N N 15 121.985 0.400 . 1 . . . . 3 VAL N . 15466 1 29 . 1 1 5 5 ASN H H 1 8.636 0.020 . 1 . . . . 4 ASN H . 15466 1 30 . 1 1 5 5 ASN HA H 1 4.810 0.020 . 1 . . . . 4 ASN HA . 15466 1 31 . 1 1 5 5 ASN HB2 H 1 2.727 0.020 . 2 . . . . 4 ASN HB2 . 15466 1 32 . 1 1 5 5 ASN HB3 H 1 2.842 0.020 . 2 . . . . 4 ASN HB3 . 15466 1 33 . 1 1 5 5 ASN CA C 13 53.369 0.400 . 1 . . . . 4 ASN CA . 15466 1 34 . 1 1 5 5 ASN CB C 13 39.400 0.400 . 1 . . . . 4 ASN CB . 15466 1 35 . 1 1 5 5 ASN N N 15 123.841 0.400 . 1 . . . . 4 ASN N . 15466 1 36 . 1 1 6 6 THR H H 1 8.183 0.020 . 1 . . . . 5 THR H . 15466 1 37 . 1 1 6 6 THR HA H 1 3.567 0.020 . 1 . . . . 5 THR HA . 15466 1 38 . 1 1 6 6 THR HB H 1 3.694 0.020 . 1 . . . . 5 THR HB . 15466 1 39 . 1 1 6 6 THR HG21 H 1 0.391 0.020 . 1 . . . . 5 THR HG2 . 15466 1 40 . 1 1 6 6 THR HG22 H 1 0.391 0.020 . 1 . . . . 5 THR HG2 . 15466 1 41 . 1 1 6 6 THR HG23 H 1 0.391 0.020 . 1 . . . . 5 THR HG2 . 15466 1 42 . 1 1 6 6 THR CA C 13 62.758 0.400 . 1 . . . . 5 THR CA . 15466 1 43 . 1 1 6 6 THR CB C 13 71.602 0.400 . 1 . . . . 5 THR CB . 15466 1 44 . 1 1 6 6 THR CG2 C 13 20.820 0.400 . 1 . . . . 5 THR CG2 . 15466 1 45 . 1 1 6 6 THR N N 15 112.104 0.400 . 1 . . . . 5 THR N . 15466 1 46 . 1 1 7 7 GLY H H 1 7.864 0.020 . 1 . . . . 6 GLY H . 15466 1 47 . 1 1 7 7 GLY HA2 H 1 3.707 0.020 . 2 . . . . 6 GLY HA2 . 15466 1 48 . 1 1 7 7 GLY HA3 H 1 4.370 0.020 . 2 . . . . 6 GLY HA3 . 15466 1 49 . 1 1 7 7 GLY CA C 13 45.750 0.400 . 1 . . . . 6 GLY CA . 15466 1 50 . 1 1 7 7 GLY N N 15 104.767 0.400 . 1 . . . . 6 GLY N . 15466 1 51 . 1 1 8 8 LEU H H 1 8.014 0.020 . 1 . . . . 7 LEU H . 15466 1 52 . 1 1 8 8 LEU HA H 1 4.351 0.020 . 1 . . . . 7 LEU HA . 15466 1 53 . 1 1 8 8 LEU HB2 H 1 1.284 0.020 . 2 . . . . 7 LEU HB2 . 15466 1 54 . 1 1 8 8 LEU HB3 H 1 1.637 0.020 . 2 . . . . 7 LEU HB3 . 15466 1 55 . 1 1 8 8 LEU HD11 H 1 0.692 0.020 . 2 . . . . 7 LEU HD1 . 15466 1 56 . 1 1 8 8 LEU HD12 H 1 0.692 0.020 . 2 . . . . 7 LEU HD1 . 15466 1 57 . 1 1 8 8 LEU HD13 H 1 0.692 0.020 . 2 . . . . 7 LEU HD1 . 15466 1 58 . 1 1 8 8 LEU HD21 H 1 0.889 0.020 . 2 . . . . 7 LEU HD2 . 15466 1 59 . 1 1 8 8 LEU HD22 H 1 0.889 0.020 . 2 . . . . 7 LEU HD2 . 15466 1 60 . 1 1 8 8 LEU HD23 H 1 0.889 0.020 . 2 . . . . 7 LEU HD2 . 15466 1 61 . 1 1 8 8 LEU HG H 1 1.497 0.020 . 1 . . . . 7 LEU HG . 15466 1 62 . 1 1 8 8 LEU CA C 13 54.126 0.400 . 1 . . . . 7 LEU CA . 15466 1 63 . 1 1 8 8 LEU CB C 13 41.678 0.400 . 1 . . . . 7 LEU CB . 15466 1 64 . 1 1 8 8 LEU CD1 C 13 25.109 0.400 . 1 . . . . 7 LEU CD1 . 15466 1 65 . 1 1 8 8 LEU CG C 13 27.600 0.400 . 1 . . . . 7 LEU CG . 15466 1 66 . 1 1 8 8 LEU N N 15 121.760 0.400 . 1 . . . . 7 LEU N . 15466 1 67 . 1 1 9 9 PRO HA H 1 4.540 0.020 . 1 . . . . 8 PRO HA . 15466 1 68 . 1 1 9 9 PRO HB2 H 1 2.006 0.020 . 2 . . . . 8 PRO HB2 . 15466 1 69 . 1 1 9 9 PRO HB3 H 1 2.386 0.020 . 2 . . . . 8 PRO HB3 . 15466 1 70 . 1 1 9 9 PRO HD2 H 1 2.849 0.020 . 2 . . . . 8 PRO HD2 . 15466 1 71 . 1 1 9 9 PRO HD3 H 1 3.641 0.020 . 2 . . . . 8 PRO HD3 . 15466 1 72 . 1 1 9 9 PRO HG2 H 1 1.691 0.020 . 2 . . . . 8 PRO HG2 . 15466 1 73 . 1 1 9 9 PRO HG3 H 1 1.740 0.020 . 2 . . . . 8 PRO HG3 . 15466 1 74 . 1 1 9 9 PRO CA C 13 62.738 0.400 . 1 . . . . 8 PRO CA . 15466 1 75 . 1 1 9 9 PRO CB C 13 32.451 0.400 . 1 . . . . 8 PRO CB . 15466 1 76 . 1 1 9 9 PRO CD C 13 50.789 0.400 . 1 . . . . 8 PRO CD . 15466 1 77 . 1 1 9 9 PRO CG C 13 28.353 0.400 . 1 . . . . 8 PRO CG . 15466 1 78 . 1 1 10 10 ALA H H 1 8.482 0.020 . 1 . . . . 9 ALA H . 15466 1 79 . 1 1 10 10 ALA HA H 1 4.111 0.020 . 1 . . . . 9 ALA HA . 15466 1 80 . 1 1 10 10 ALA HB1 H 1 1.385 0.020 . 1 . . . . 9 ALA HB . 15466 1 81 . 1 1 10 10 ALA HB2 H 1 1.385 0.020 . 1 . . . . 9 ALA HB . 15466 1 82 . 1 1 10 10 ALA HB3 H 1 1.385 0.020 . 1 . . . . 9 ALA HB . 15466 1 83 . 1 1 10 10 ALA CA C 13 54.869 0.400 . 1 . . . . 9 ALA CA . 15466 1 84 . 1 1 10 10 ALA CB C 13 19.005 0.400 . 1 . . . . 9 ALA CB . 15466 1 85 . 1 1 10 10 ALA N N 15 122.450 0.400 . 1 . . . . 9 ALA N . 15466 1 86 . 1 1 11 11 GLY H H 1 8.715 0.020 . 1 . . . . 10 GLY H . 15466 1 87 . 1 1 11 11 GLY HA2 H 1 3.534 0.020 . 2 . . . . 10 GLY HA2 . 15466 1 88 . 1 1 11 11 GLY HA3 H 1 4.191 0.020 . 2 . . . . 10 GLY HA3 . 15466 1 89 . 1 1 11 11 GLY CA C 13 45.415 0.400 . 1 . . . . 10 GLY CA . 15466 1 90 . 1 1 11 11 GLY N N 15 110.710 0.400 . 1 . . . . 10 GLY N . 15466 1 91 . 1 1 12 12 TRP H H 1 7.608 0.020 . 1 . . . . 11 TRP H . 15466 1 92 . 1 1 12 12 TRP HA H 1 4.861 0.020 . 1 . . . . 11 TRP HA . 15466 1 93 . 1 1 12 12 TRP HB2 H 1 2.989 0.020 . 2 . . . . 11 TRP HB2 . 15466 1 94 . 1 1 12 12 TRP HB3 H 1 3.227 0.020 . 2 . . . . 11 TRP HB3 . 15466 1 95 . 1 1 12 12 TRP HD1 H 1 7.014 0.020 . 1 . . . . 11 TRP HD1 . 15466 1 96 . 1 1 12 12 TRP HE3 H 1 6.996 0.020 . 1 . . . . 11 TRP HE3 . 15466 1 97 . 1 1 12 12 TRP HH2 H 1 7.991 0.020 . 1 . . . . 11 TRP HH2 . 15466 1 98 . 1 1 12 12 TRP HZ2 H 1 7.288 0.020 . 1 . . . . 11 TRP HZ2 . 15466 1 99 . 1 1 12 12 TRP HZ3 H 1 6.953 0.020 . 1 . . . . 11 TRP HZ3 . 15466 1 100 . 1 1 12 12 TRP CA C 13 57.880 0.400 . 1 . . . . 11 TRP CA . 15466 1 101 . 1 1 12 12 TRP CB C 13 32.798 0.400 . 1 . . . . 11 TRP CB . 15466 1 102 . 1 1 12 12 TRP CD1 C 13 127.132 0.400 . 1 . . . . 11 TRP CD1 . 15466 1 103 . 1 1 12 12 TRP CE3 C 13 124.188 0.400 . 1 . . . . 11 TRP CE3 . 15466 1 104 . 1 1 12 12 TRP CH2 C 13 121.593 0.400 . 1 . . . . 11 TRP CH2 . 15466 1 105 . 1 1 12 12 TRP CZ2 C 13 114.251 0.400 . 1 . . . . 11 TRP CZ2 . 15466 1 106 . 1 1 12 12 TRP CZ3 C 13 122.082 0.400 . 1 . . . . 11 TRP CZ3 . 15466 1 107 . 1 1 12 12 TRP N N 15 117.455 0.400 . 1 . . . . 11 TRP N . 15466 1 108 . 1 1 13 13 GLU H H 1 9.513 0.020 . 1 . . . . 12 GLU H . 15466 1 109 . 1 1 13 13 GLU HA H 1 4.795 0.020 . 1 . . . . 12 GLU HA . 15466 1 110 . 1 1 13 13 GLU HB2 H 1 2.020 0.020 . 2 . . . . 12 GLU HB2 . 15466 1 111 . 1 1 13 13 GLU HB3 H 1 2.144 0.020 . 2 . . . . 12 GLU HB3 . 15466 1 112 . 1 1 13 13 GLU CA C 13 54.428 0.400 . 1 . . . . 12 GLU CA . 15466 1 113 . 1 1 13 13 GLU CB C 13 33.648 0.400 . 1 . . . . 12 GLU CB . 15466 1 114 . 1 1 13 13 GLU N N 15 119.257 0.400 . 1 . . . . 12 GLU N . 15466 1 115 . 1 1 14 14 VAL H H 1 8.689 0.020 . 1 . . . . 13 VAL H . 15466 1 116 . 1 1 14 14 VAL HA H 1 4.473 0.020 . 1 . . . . 13 VAL HA . 15466 1 117 . 1 1 14 14 VAL HB H 1 1.914 0.020 . 1 . . . . 13 VAL HB . 15466 1 118 . 1 1 14 14 VAL HG11 H 1 0.693 0.020 . 2 . . . . 13 VAL HG1 . 15466 1 119 . 1 1 14 14 VAL HG12 H 1 0.693 0.020 . 2 . . . . 13 VAL HG1 . 15466 1 120 . 1 1 14 14 VAL HG13 H 1 0.693 0.020 . 2 . . . . 13 VAL HG1 . 15466 1 121 . 1 1 14 14 VAL HG21 H 1 0.974 0.020 . 2 . . . . 13 VAL HG2 . 15466 1 122 . 1 1 14 14 VAL HG22 H 1 0.974 0.020 . 2 . . . . 13 VAL HG2 . 15466 1 123 . 1 1 14 14 VAL HG23 H 1 0.974 0.020 . 2 . . . . 13 VAL HG2 . 15466 1 124 . 1 1 14 14 VAL CA C 13 62.257 0.400 . 1 . . . . 13 VAL CA . 15466 1 125 . 1 1 14 14 VAL CG1 C 13 21.931 0.400 . 1 . . . . 13 VAL CG1 . 15466 1 126 . 1 1 14 14 VAL CG2 C 13 23.097 0.400 . 1 . . . . 13 VAL CG2 . 15466 1 127 . 1 1 14 14 VAL N N 15 121.032 0.400 . 1 . . . . 13 VAL N . 15466 1 128 . 1 1 15 15 ARG H H 1 8.607 0.020 . 1 . . . . 14 ARG H . 15466 1 129 . 1 1 15 15 ARG HA H 1 4.500 0.020 . 1 . . . . 14 ARG HA . 15466 1 130 . 1 1 15 15 ARG HB2 H 1 0.010 0.020 . 2 . . . . 14 ARG HB2 . 15466 1 131 . 1 1 15 15 ARG HB3 H 1 1.312 0.020 . 2 . . . . 14 ARG HB3 . 15466 1 132 . 1 1 15 15 ARG HD2 H 1 2.654 0.020 . 2 . . . . 14 ARG HD2 . 15466 1 133 . 1 1 15 15 ARG HD3 H 1 2.932 0.020 . 2 . . . . 14 ARG HD3 . 15466 1 134 . 1 1 15 15 ARG HG2 H 1 1.148 0.020 . 2 . . . . 14 ARG HG2 . 15466 1 135 . 1 1 15 15 ARG HG3 H 1 1.317 0.020 . 2 . . . . 14 ARG HG3 . 15466 1 136 . 1 1 15 15 ARG CA C 13 54.260 0.400 . 1 . . . . 14 ARG CA . 15466 1 137 . 1 1 15 15 ARG CB C 13 34.742 0.400 . 1 . . . . 14 ARG CB . 15466 1 138 . 1 1 15 15 ARG CD C 13 43.784 0.400 . 1 . . . . 14 ARG CD . 15466 1 139 . 1 1 15 15 ARG CG C 13 28.533 0.400 . 1 . . . . 14 ARG CG . 15466 1 140 . 1 1 15 15 ARG N N 15 127.340 0.400 . 1 . . . . 14 ARG N . 15466 1 141 . 1 1 16 16 HIS H H 1 8.623 0.020 . 1 . . . . 15 HIS H . 15466 1 142 . 1 1 16 16 HIS HA H 1 4.870 0.020 . 1 . . . . 15 HIS HA . 15466 1 143 . 1 1 16 16 HIS HB2 H 1 3.024 0.020 . 2 . . . . 15 HIS HB2 . 15466 1 144 . 1 1 16 16 HIS HB3 H 1 3.131 0.020 . 2 . . . . 15 HIS HB3 . 15466 1 145 . 1 1 16 16 HIS HD2 H 1 7.226 0.020 . 1 . . . . 15 HIS HD2 . 15466 1 146 . 1 1 16 16 HIS HE1 H 1 8.470 0.020 . 1 . . . . 15 HIS HE1 . 15466 1 147 . 1 1 16 16 HIS CA C 13 55.873 0.400 . 1 . . . . 15 HIS CA . 15466 1 148 . 1 1 16 16 HIS CD2 C 13 119.851 0.400 . 1 . . . . 15 HIS CD2 . 15466 1 149 . 1 1 16 16 HIS CE1 C 13 135.990 0.400 . 1 . . . . 15 HIS CE1 . 15466 1 150 . 1 1 16 16 HIS N N 15 116.340 0.400 . 1 . . . . 15 HIS N . 15466 1 151 . 1 1 17 17 SER H H 1 9.014 0.020 . 1 . . . . 16 SER H . 15466 1 152 . 1 1 17 17 SER HA H 1 4.739 0.020 . 1 . . . . 16 SER HA . 15466 1 153 . 1 1 17 17 SER HB2 H 1 4.159 0.020 . 2 . . . . 16 SER HB2 . 15466 1 154 . 1 1 17 17 SER HB3 H 1 4.159 0.020 . 2 . . . . 16 SER HB3 . 15466 1 155 . 1 1 17 17 SER CA C 13 57.666 0.400 . 1 . . . . 16 SER CA . 15466 1 156 . 1 1 17 17 SER CB C 13 64.930 0.400 . 1 . . . . 16 SER CB . 15466 1 157 . 1 1 17 17 SER N N 15 120.581 0.400 . 1 . . . . 16 SER N . 15466 1 158 . 1 1 18 18 ASN H H 1 9.098 0.020 . 1 . . . . 17 ASN H . 15466 1 159 . 1 1 18 18 ASN HA H 1 4.725 0.020 . 1 . . . . 17 ASN HA . 15466 1 160 . 1 1 18 18 ASN HB2 H 1 2.920 0.020 . 2 . . . . 17 ASN HB2 . 15466 1 161 . 1 1 18 18 ASN HB3 H 1 2.920 0.020 . 2 . . . . 17 ASN HB3 . 15466 1 162 . 1 1 18 18 ASN CA C 13 55.370 0.400 . 1 . . . . 17 ASN CA . 15466 1 163 . 1 1 18 18 ASN CB C 13 38.788 0.400 . 1 . . . . 17 ASN CB . 15466 1 164 . 1 1 18 18 ASN N N 15 125.328 0.400 . 1 . . . . 17 ASN N . 15466 1 165 . 1 1 19 19 SER H H 1 8.487 0.020 . 1 . . . . 18 SER H . 15466 1 166 . 1 1 19 19 SER HA H 1 4.376 0.020 . 1 . . . . 18 SER HA . 15466 1 167 . 1 1 19 19 SER HB2 H 1 3.882 0.020 . 2 . . . . 18 SER HB2 . 15466 1 168 . 1 1 19 19 SER HB3 H 1 3.882 0.020 . 2 . . . . 18 SER HB3 . 15466 1 169 . 1 1 19 19 SER CA C 13 60.120 0.400 . 1 . . . . 18 SER CA . 15466 1 170 . 1 1 19 19 SER CB C 13 63.360 0.400 . 1 . . . . 18 SER CB . 15466 1 171 . 1 1 19 19 SER N N 15 114.650 0.400 . 1 . . . . 18 SER N . 15466 1 172 . 1 1 20 20 LYS H H 1 7.957 0.020 . 1 . . . . 19 LYS H . 15466 1 173 . 1 1 20 20 LYS HA H 1 4.272 0.020 . 1 . . . . 19 LYS HA . 15466 1 174 . 1 1 20 20 LYS HB2 H 1 1.654 0.020 . 2 . . . . 19 LYS HB2 . 15466 1 175 . 1 1 20 20 LYS HB3 H 1 1.817 0.020 . 2 . . . . 19 LYS HB3 . 15466 1 176 . 1 1 20 20 LYS HE2 H 1 1.598 0.020 . 2 . . . . 19 LYS HE2 . 15466 1 177 . 1 1 20 20 LYS HE3 H 1 1.784 0.020 . 2 . . . . 19 LYS HE3 . 15466 1 178 . 1 1 20 20 LYS HG2 H 1 1.325 0.020 . 2 . . . . 19 LYS HG2 . 15466 1 179 . 1 1 20 20 LYS CB C 13 33.279 0.400 . 1 . . . . 19 LYS CB . 15466 1 180 . 1 1 20 20 LYS CE C 13 42.178 0.400 . 1 . . . . 19 LYS CE . 15466 1 181 . 1 1 20 20 LYS N N 15 118.980 0.400 . 1 . . . . 19 LYS N . 15466 1 182 . 1 1 21 21 ASN H H 1 8.040 0.020 . 1 . . . . 20 ASN H . 15466 1 183 . 1 1 21 21 ASN HA H 1 4.587 0.020 . 1 . . . . 20 ASN HA . 15466 1 184 . 1 1 21 21 ASN HB2 H 1 2.642 0.020 . 2 . . . . 20 ASN HB2 . 15466 1 185 . 1 1 21 21 ASN HB3 H 1 3.248 0.020 . 2 . . . . 20 ASN HB3 . 15466 1 186 . 1 1 21 21 ASN CA C 13 54.057 0.400 . 1 . . . . 20 ASN CA . 15466 1 187 . 1 1 21 21 ASN CB C 13 38.156 0.400 . 1 . . . . 20 ASN CB . 15466 1 188 . 1 1 21 21 ASN N N 15 117.020 0.400 . 1 . . . . 20 ASN N . 15466 1 189 . 1 1 22 22 LEU H H 1 7.500 0.020 . 1 . . . . 21 LEU H . 15466 1 190 . 1 1 22 22 LEU HA H 1 4.928 0.020 . 1 . . . . 21 LEU HA . 15466 1 191 . 1 1 22 22 LEU HB2 H 1 1.656 0.020 . 2 . . . . 21 LEU HB2 . 15466 1 192 . 1 1 22 22 LEU HB3 H 1 1.789 0.020 . 2 . . . . 21 LEU HB3 . 15466 1 193 . 1 1 22 22 LEU HD11 H 1 0.779 0.020 . 2 . . . . 21 LEU HD1 . 15466 1 194 . 1 1 22 22 LEU HD12 H 1 0.779 0.020 . 2 . . . . 21 LEU HD1 . 15466 1 195 . 1 1 22 22 LEU HD13 H 1 0.779 0.020 . 2 . . . . 21 LEU HD1 . 15466 1 196 . 1 1 22 22 LEU HD21 H 1 1.003 0.020 . 2 . . . . 21 LEU HD2 . 15466 1 197 . 1 1 22 22 LEU HD22 H 1 1.003 0.020 . 2 . . . . 21 LEU HD2 . 15466 1 198 . 1 1 22 22 LEU HD23 H 1 1.003 0.020 . 2 . . . . 21 LEU HD2 . 15466 1 199 . 1 1 22 22 LEU HG H 1 1.712 0.020 . 1 . . . . 21 LEU HG . 15466 1 200 . 1 1 22 22 LEU CA C 13 53.049 0.400 . 1 . . . . 21 LEU CA . 15466 1 201 . 1 1 22 22 LEU CB C 13 46.413 0.400 . 1 . . . . 21 LEU CB . 15466 1 202 . 1 1 22 22 LEU CD1 C 13 26.056 0.400 . 1 . . . . 21 LEU CD1 . 15466 1 203 . 1 1 22 22 LEU N N 15 119.126 0.400 . 1 . . . . 21 LEU N . 15466 1 204 . 1 1 23 23 PRO HA H 1 5.175 0.020 . 1 . . . . 22 PRO HA . 15466 1 205 . 1 1 23 23 PRO HB2 H 1 1.524 0.020 . 2 . . . . 22 PRO HB2 . 15466 1 206 . 1 1 23 23 PRO HB3 H 1 1.967 0.020 . 2 . . . . 22 PRO HB3 . 15466 1 207 . 1 1 23 23 PRO HD2 H 1 3.837 0.020 . 2 . . . . 22 PRO HD2 . 15466 1 208 . 1 1 23 23 PRO HD3 H 1 3.931 0.020 . 2 . . . . 22 PRO HD3 . 15466 1 209 . 1 1 23 23 PRO HG2 H 1 2.032 0.020 . 2 . . . . 22 PRO HG2 . 15466 1 210 . 1 1 23 23 PRO HG3 H 1 2.121 0.020 . 2 . . . . 22 PRO HG3 . 15466 1 211 . 1 1 23 23 PRO CA C 13 62.688 0.400 . 1 . . . . 22 PRO CA . 15466 1 212 . 1 1 23 23 PRO CB C 13 33.365 0.400 . 1 . . . . 22 PRO CB . 15466 1 213 . 1 1 23 23 PRO CD C 13 51.212 0.400 . 1 . . . . 22 PRO CD . 15466 1 214 . 1 1 24 24 TYR H H 1 8.401 0.020 . 1 . . . . 23 TYR H . 15466 1 215 . 1 1 24 24 TYR HA H 1 4.271 0.020 . 1 . . . . 23 TYR HA . 15466 1 216 . 1 1 24 24 TYR HB2 H 1 2.317 0.020 . 2 . . . . 23 TYR HB2 . 15466 1 217 . 1 1 24 24 TYR HB3 H 1 2.317 0.020 . 2 . . . . 23 TYR HB3 . 15466 1 218 . 1 1 24 24 TYR HD1 H 1 6.650 0.020 . 1 . . . . 23 TYR HD1 . 15466 1 219 . 1 1 24 24 TYR HD2 H 1 6.650 0.020 . 1 . . . . 23 TYR HD2 . 15466 1 220 . 1 1 24 24 TYR HE1 H 1 6.268 0.020 . 1 . . . . 23 TYR HE1 . 15466 1 221 . 1 1 24 24 TYR HE2 H 1 6.268 0.020 . 1 . . . . 23 TYR HE2 . 15466 1 222 . 1 1 24 24 TYR CB C 13 39.418 0.400 . 1 . . . . 23 TYR CB . 15466 1 223 . 1 1 24 24 TYR CD1 C 13 133.823 0.400 . 1 . . . . 23 TYR CD1 . 15466 1 224 . 1 1 24 24 TYR CE1 C 13 117.023 0.400 . 1 . . . . 23 TYR CE1 . 15466 1 225 . 1 1 24 24 TYR N N 15 115.563 0.400 . 1 . . . . 23 TYR N . 15466 1 226 . 1 1 25 25 TYR H H 1 8.763 0.020 . 1 . . . . 24 TYR H . 15466 1 227 . 1 1 25 25 TYR HA H 1 5.283 0.020 . 1 . . . . 24 TYR HA . 15466 1 228 . 1 1 25 25 TYR HB2 H 1 2.664 0.020 . 2 . . . . 24 TYR HB2 . 15466 1 229 . 1 1 25 25 TYR HB3 H 1 2.888 0.020 . 2 . . . . 24 TYR HB3 . 15466 1 230 . 1 1 25 25 TYR HD1 H 1 6.726 0.020 . 1 . . . . 24 TYR HD1 . 15466 1 231 . 1 1 25 25 TYR HD2 H 1 6.726 0.020 . 1 . . . . 24 TYR HD2 . 15466 1 232 . 1 1 25 25 TYR HE1 H 1 6.667 0.020 . 1 . . . . 24 TYR HE1 . 15466 1 233 . 1 1 25 25 TYR HE2 H 1 6.667 0.020 . 1 . . . . 24 TYR HE2 . 15466 1 234 . 1 1 25 25 TYR CA C 13 57.103 0.400 . 1 . . . . 24 TYR CA . 15466 1 235 . 1 1 25 25 TYR CD1 C 13 133.517 0.400 . 1 . . . . 24 TYR CD1 . 15466 1 236 . 1 1 25 25 TYR CE1 C 13 117.227 0.400 . 1 . . . . 24 TYR CE1 . 15466 1 237 . 1 1 25 25 TYR N N 15 118.388 0.400 . 1 . . . . 24 TYR N . 15466 1 238 . 1 1 26 26 PHE H H 1 9.507 0.020 . 1 . . . . 25 PHE H . 15466 1 239 . 1 1 26 26 PHE HA H 1 5.844 0.020 . 1 . . . . 25 PHE HA . 15466 1 240 . 1 1 26 26 PHE HB2 H 1 2.436 0.020 . 2 . . . . 25 PHE HB2 . 15466 1 241 . 1 1 26 26 PHE HB3 H 1 2.827 0.020 . 2 . . . . 25 PHE HB3 . 15466 1 242 . 1 1 26 26 PHE HD1 H 1 7.116 0.020 . 1 . . . . 25 PHE HD1 . 15466 1 243 . 1 1 26 26 PHE HD2 H 1 7.116 0.020 . 1 . . . . 25 PHE HD2 . 15466 1 244 . 1 1 26 26 PHE HE1 H 1 6.766 0.020 . 1 . . . . 25 PHE HE1 . 15466 1 245 . 1 1 26 26 PHE HE2 H 1 6.766 0.020 . 1 . . . . 25 PHE HE2 . 15466 1 246 . 1 1 26 26 PHE HZ H 1 8.555 0.020 . 1 . . . . 25 PHE HZ . 15466 1 247 . 1 1 26 26 PHE CA C 13 56.405 0.400 . 1 . . . . 25 PHE CA . 15466 1 248 . 1 1 26 26 PHE CB C 13 45.960 0.400 . 1 . . . . 25 PHE CB . 15466 1 249 . 1 1 26 26 PHE CD1 C 13 131.366 0.400 . 1 . . . . 25 PHE CD1 . 15466 1 250 . 1 1 26 26 PHE CE1 C 13 117.895 0.400 . 1 . . . . 25 PHE CE1 . 15466 1 251 . 1 1 26 26 PHE CZ C 13 135.707 0.400 . 1 . . . . 25 PHE CZ . 15466 1 252 . 1 1 26 26 PHE N N 15 124.942 0.400 . 1 . . . . 25 PHE N . 15466 1 253 . 1 1 27 27 ASN H H 1 7.519 0.020 . 1 . . . . 26 ASN H . 15466 1 254 . 1 1 27 27 ASN HA H 1 4.746 0.020 . 1 . . . . 26 ASN HA . 15466 1 255 . 1 1 27 27 ASN HB2 H 1 2.111 0.020 . 2 . . . . 26 ASN HB2 . 15466 1 256 . 1 1 27 27 ASN HB3 H 1 2.324 0.020 . 2 . . . . 26 ASN HB3 . 15466 1 257 . 1 1 27 27 ASN CA C 13 48.571 0.400 . 1 . . . . 26 ASN CA . 15466 1 258 . 1 1 27 27 ASN CB C 13 39.183 0.400 . 1 . . . . 26 ASN CB . 15466 1 259 . 1 1 27 27 ASN N N 15 127.659 0.400 . 1 . . . . 26 ASN N . 15466 1 260 . 1 1 28 28 PRO HA H 1 3.745 0.020 . 1 . . . . 27 PRO HA . 15466 1 261 . 1 1 28 28 PRO HB2 H 1 1.868 0.020 . 2 . . . . 27 PRO HB2 . 15466 1 262 . 1 1 28 28 PRO HB3 H 1 2.288 0.020 . 2 . . . . 27 PRO HB3 . 15466 1 263 . 1 1 28 28 PRO HD2 H 1 3.426 0.020 . 2 . . . . 27 PRO HD2 . 15466 1 264 . 1 1 28 28 PRO HD3 H 1 3.880 0.020 . 2 . . . . 27 PRO HD3 . 15466 1 265 . 1 1 28 28 PRO HG2 H 1 1.844 0.020 . 2 . . . . 27 PRO HG2 . 15466 1 266 . 1 1 28 28 PRO HG3 H 1 1.958 0.020 . 2 . . . . 27 PRO HG3 . 15466 1 267 . 1 1 28 28 PRO CA C 13 64.854 0.400 . 1 . . . . 27 PRO CA . 15466 1 268 . 1 1 28 28 PRO CB C 13 32.825 0.400 . 1 . . . . 27 PRO CB . 15466 1 269 . 1 1 28 28 PRO CD C 13 51.176 0.400 . 1 . . . . 27 PRO CD . 15466 1 270 . 1 1 29 29 ALA H H 1 7.872 0.020 . 1 . . . . 28 ALA H . 15466 1 271 . 1 1 29 29 ALA HA H 1 4.089 0.020 . 1 . . . . 28 ALA HA . 15466 1 272 . 1 1 29 29 ALA HB1 H 1 1.342 0.020 . 1 . . . . 28 ALA HB . 15466 1 273 . 1 1 29 29 ALA HB2 H 1 1.342 0.020 . 1 . . . . 28 ALA HB . 15466 1 274 . 1 1 29 29 ALA HB3 H 1 1.342 0.020 . 1 . . . . 28 ALA HB . 15466 1 275 . 1 1 29 29 ALA CA C 13 55.136 0.400 . 1 . . . . 28 ALA CA . 15466 1 276 . 1 1 29 29 ALA N N 15 118.815 0.400 . 1 . . . . 28 ALA N . 15466 1 277 . 1 1 30 30 THR H H 1 7.164 0.020 . 1 . . . . 29 THR H . 15466 1 278 . 1 1 30 30 THR HA H 1 4.279 0.020 . 1 . . . . 29 THR HA . 15466 1 279 . 1 1 30 30 THR HB H 1 4.224 0.020 . 1 . . . . 29 THR HB . 15466 1 280 . 1 1 30 30 THR HG21 H 1 0.997 0.020 . 1 . . . . 29 THR HG2 . 15466 1 281 . 1 1 30 30 THR HG22 H 1 0.997 0.020 . 1 . . . . 29 THR HG2 . 15466 1 282 . 1 1 30 30 THR HG23 H 1 0.997 0.020 . 1 . . . . 29 THR HG2 . 15466 1 283 . 1 1 30 30 THR CB C 13 70.326 0.400 . 1 . . . . 29 THR CB . 15466 1 284 . 1 1 30 30 THR N N 15 106.145 0.400 . 1 . . . . 29 THR N . 15466 1 285 . 1 1 31 31 ARG H H 1 8.274 0.020 . 1 . . . . 30 ARG H . 15466 1 286 . 1 1 31 31 ARG HA H 1 3.320 0.020 . 1 . . . . 30 ARG HA . 15466 1 287 . 1 1 31 31 ARG HB2 H 1 2.121 0.020 . 2 . . . . 30 ARG HB2 . 15466 1 288 . 1 1 31 31 ARG HB3 H 1 2.121 0.020 . 2 . . . . 30 ARG HB3 . 15466 1 289 . 1 1 31 31 ARG HG2 H 1 1.540 0.020 . 2 . . . . 30 ARG HG2 . 15466 1 290 . 1 1 31 31 ARG HG3 H 1 1.540 0.020 . 2 . . . . 30 ARG HG3 . 15466 1 291 . 1 1 31 31 ARG CA C 13 58.285 0.400 . 1 . . . . 30 ARG CA . 15466 1 292 . 1 1 31 31 ARG CB C 13 26.890 0.400 . 1 . . . . 30 ARG CB . 15466 1 293 . 1 1 31 31 ARG CG C 13 28.597 0.400 . 1 . . . . 30 ARG CG . 15466 1 294 . 1 1 31 31 ARG N N 15 117.407 0.400 . 1 . . . . 30 ARG N . 15466 1 295 . 1 1 32 32 GLU H H 1 7.235 0.020 . 1 . . . . 31 GLU H . 15466 1 296 . 1 1 32 32 GLU HA H 1 4.311 0.020 . 1 . . . . 31 GLU HA . 15466 1 297 . 1 1 32 32 GLU HB2 H 1 1.743 0.020 . 2 . . . . 31 GLU HB2 . 15466 1 298 . 1 1 32 32 GLU HB3 H 1 1.840 0.020 . 2 . . . . 31 GLU HB3 . 15466 1 299 . 1 1 32 32 GLU HG2 H 1 2.259 0.020 . 2 . . . . 31 GLU HG2 . 15466 1 300 . 1 1 32 32 GLU HG3 H 1 2.457 0.020 . 2 . . . . 31 GLU HG3 . 15466 1 301 . 1 1 32 32 GLU CA C 13 57.170 0.400 . 1 . . . . 31 GLU CA . 15466 1 302 . 1 1 32 32 GLU CB C 13 31.860 0.400 . 1 . . . . 31 GLU CB . 15466 1 303 . 1 1 32 32 GLU CG C 13 36.731 0.400 . 1 . . . . 31 GLU CG . 15466 1 304 . 1 1 32 32 GLU N N 15 120.195 0.400 . 1 . . . . 31 GLU N . 15466 1 305 . 1 1 33 33 SER H H 1 8.539 0.020 . 1 . . . . 32 SER H . 15466 1 306 . 1 1 33 33 SER HA H 1 5.851 0.020 . 1 . . . . 32 SER HA . 15466 1 307 . 1 1 33 33 SER HB2 H 1 3.659 0.020 . 2 . . . . 32 SER HB2 . 15466 1 308 . 1 1 33 33 SER HB3 H 1 3.659 0.020 . 2 . . . . 32 SER HB3 . 15466 1 309 . 1 1 33 33 SER CB C 13 66.212 0.400 . 1 . . . . 32 SER CB . 15466 1 310 . 1 1 33 33 SER N N 15 118.014 0.400 . 1 . . . . 32 SER N . 15466 1 311 . 1 1 34 34 ARG H H 1 9.671 0.020 . 1 . . . . 33 ARG H . 15466 1 312 . 1 1 34 34 ARG HA H 1 4.809 0.020 . 1 . . . . 33 ARG HA . 15466 1 313 . 1 1 34 34 ARG HB2 H 1 1.784 0.020 . 2 . . . . 33 ARG HB2 . 15466 1 314 . 1 1 34 34 ARG HB3 H 1 2.466 0.020 . 2 . . . . 33 ARG HB3 . 15466 1 315 . 1 1 34 34 ARG HD2 H 1 2.595 0.020 . 2 . . . . 33 ARG HD2 . 15466 1 316 . 1 1 34 34 ARG HD3 H 1 3.241 0.020 . 2 . . . . 33 ARG HD3 . 15466 1 317 . 1 1 34 34 ARG HG2 H 1 1.704 0.020 . 2 . . . . 33 ARG HG2 . 15466 1 318 . 1 1 34 34 ARG HG3 H 1 1.819 0.020 . 2 . . . . 33 ARG HG3 . 15466 1 319 . 1 1 34 34 ARG CA C 13 55.070 0.400 . 1 . . . . 33 ARG CA . 15466 1 320 . 1 1 34 34 ARG CB C 13 36.918 0.400 . 1 . . . . 33 ARG CB . 15466 1 321 . 1 1 34 34 ARG CD C 13 45.328 0.400 . 1 . . . . 33 ARG CD . 15466 1 322 . 1 1 34 34 ARG CG C 13 27.724 0.400 . 1 . . . . 33 ARG CG . 15466 1 323 . 1 1 34 34 ARG N N 15 122.211 0.400 . 1 . . . . 33 ARG N . 15466 1 324 . 1 1 35 35 TRP H H 1 8.928 0.020 . 1 . . . . 34 TRP H . 15466 1 325 . 1 1 35 35 TRP HA H 1 4.929 0.020 . 1 . . . . 34 TRP HA . 15466 1 326 . 1 1 35 35 TRP HB2 H 1 3.131 0.020 . 2 . . . . 34 TRP HB2 . 15466 1 327 . 1 1 35 35 TRP HB3 H 1 3.690 0.020 . 2 . . . . 34 TRP HB3 . 15466 1 328 . 1 1 35 35 TRP HD1 H 1 7.379 0.020 . 1 . . . . 34 TRP HD1 . 15466 1 329 . 1 1 35 35 TRP HE3 H 1 6.862 0.020 . 1 . . . . 34 TRP HE3 . 15466 1 330 . 1 1 35 35 TRP HH2 H 1 7.382 0.020 . 1 . . . . 34 TRP HH2 . 15466 1 331 . 1 1 35 35 TRP HZ2 H 1 7.488 0.020 . 1 . . . . 34 TRP HZ2 . 15466 1 332 . 1 1 35 35 TRP HZ3 H 1 6.867 0.020 . 1 . . . . 34 TRP HZ3 . 15466 1 333 . 1 1 35 35 TRP CA C 13 58.666 0.400 . 1 . . . . 34 TRP CA . 15466 1 334 . 1 1 35 35 TRP CD1 C 13 127.714 0.400 . 1 . . . . 34 TRP CD1 . 15466 1 335 . 1 1 35 35 TRP CE3 C 13 124.729 0.400 . 1 . . . . 34 TRP CE3 . 15466 1 336 . 1 1 35 35 TRP CH2 C 13 119.697 0.400 . 1 . . . . 34 TRP CH2 . 15466 1 337 . 1 1 35 35 TRP CZ2 C 13 114.873 0.400 . 1 . . . . 34 TRP CZ2 . 15466 1 338 . 1 1 35 35 TRP CZ3 C 13 122.048 0.400 . 1 . . . . 34 TRP CZ3 . 15466 1 339 . 1 1 35 35 TRP N N 15 119.813 0.400 . 1 . . . . 34 TRP N . 15466 1 340 . 1 1 36 36 GLU H H 1 7.652 0.020 . 1 . . . . 35 GLU H . 15466 1 341 . 1 1 36 36 GLU HA H 1 5.061 0.020 . 1 . . . . 35 GLU HA . 15466 1 342 . 1 1 36 36 GLU HB2 H 1 1.816 0.020 . 2 . . . . 35 GLU HB2 . 15466 1 343 . 1 1 36 36 GLU HB3 H 1 2.078 0.020 . 2 . . . . 35 GLU HB3 . 15466 1 344 . 1 1 36 36 GLU CA C 13 53.038 0.400 . 1 . . . . 35 GLU CA . 15466 1 345 . 1 1 36 36 GLU CB C 13 29.941 0.400 . 1 . . . . 35 GLU CB . 15466 1 346 . 1 1 36 36 GLU N N 15 117.362 0.400 . 1 . . . . 35 GLU N . 15466 1 347 . 1 1 38 38 PRO HA H 1 3.890 0.020 . 1 . . . . 37 PRO HA . 15466 1 348 . 1 1 38 38 PRO HB2 H 1 0.905 0.020 . 2 . . . . 37 PRO HB2 . 15466 1 349 . 1 1 38 38 PRO HB3 H 1 1.222 0.020 . 2 . . . . 37 PRO HB3 . 15466 1 350 . 1 1 38 38 PRO HD2 H 1 2.229 0.020 . 2 . . . . 37 PRO HD2 . 15466 1 351 . 1 1 38 38 PRO HD3 H 1 2.665 0.020 . 2 . . . . 37 PRO HD3 . 15466 1 352 . 1 1 38 38 PRO HG2 H 1 -0.268 0.020 . 2 . . . . 37 PRO HG2 . 15466 1 353 . 1 1 38 38 PRO HG3 H 1 0.430 0.020 . 2 . . . . 37 PRO HG3 . 15466 1 354 . 1 1 38 38 PRO CA C 13 61.855 0.400 . 1 . . . . 37 PRO CA . 15466 1 355 . 1 1 38 38 PRO CB C 13 32.736 0.400 . 1 . . . . 37 PRO CB . 15466 1 356 . 1 1 38 38 PRO CD C 13 49.969 0.400 . 1 . . . . 37 PRO CD . 15466 1 357 . 1 1 38 38 PRO CG C 13 26.405 0.400 . 1 . . . . 37 PRO CG . 15466 1 358 . 1 1 39 39 ALA H H 1 8.559 0.020 . 1 . . . . 38 ALA H . 15466 1 359 . 1 1 39 39 ALA HA H 1 3.964 0.020 . 1 . . . . 38 ALA HA . 15466 1 360 . 1 1 39 39 ALA HB1 H 1 1.272 0.020 . 1 . . . . 38 ALA HB . 15466 1 361 . 1 1 39 39 ALA HB2 H 1 1.272 0.020 . 1 . . . . 38 ALA HB . 15466 1 362 . 1 1 39 39 ALA HB3 H 1 1.272 0.020 . 1 . . . . 38 ALA HB . 15466 1 363 . 1 1 39 39 ALA CA C 13 54.060 0.400 . 1 . . . . 38 ALA CA . 15466 1 364 . 1 1 39 39 ALA CB C 13 18.867 0.400 . 1 . . . . 38 ALA CB . 15466 1 365 . 1 1 39 39 ALA N N 15 124.498 0.400 . 1 . . . . 38 ALA N . 15466 1 366 . 1 1 40 40 ASP H H 1 8.763 0.020 . 1 . . . . 39 ASP H . 15466 1 367 . 1 1 40 40 ASP HA H 1 4.280 0.020 . 1 . . . . 39 ASP HA . 15466 1 368 . 1 1 40 40 ASP HB2 H 1 2.972 0.020 . 2 . . . . 39 ASP HB2 . 15466 1 369 . 1 1 40 40 ASP HB3 H 1 2.972 0.020 . 2 . . . . 39 ASP HB3 . 15466 1 370 . 1 1 40 40 ASP CA C 13 54.975 0.400 . 1 . . . . 39 ASP CA . 15466 1 371 . 1 1 40 40 ASP CB C 13 37.499 0.400 . 1 . . . . 39 ASP CB . 15466 1 372 . 1 1 40 40 ASP N N 15 112.519 0.400 . 1 . . . . 39 ASP N . 15466 1 373 . 1 1 41 41 THR H H 1 7.368 0.020 . 1 . . . . 40 THR H . 15466 1 374 . 1 1 41 41 THR HA H 1 3.974 0.020 . 1 . . . . 40 THR HA . 15466 1 375 . 1 1 41 41 THR HB H 1 3.632 0.020 . 1 . . . . 40 THR HB . 15466 1 376 . 1 1 41 41 THR HG21 H 1 0.781 0.020 . 1 . . . . 40 THR HG2 . 15466 1 377 . 1 1 41 41 THR HG22 H 1 0.781 0.020 . 1 . . . . 40 THR HG2 . 15466 1 378 . 1 1 41 41 THR HG23 H 1 0.781 0.020 . 1 . . . . 40 THR HG2 . 15466 1 379 . 1 1 41 41 THR CA C 13 65.074 0.400 . 1 . . . . 40 THR CA . 15466 1 380 . 1 1 41 41 THR CB C 13 70.228 0.400 . 1 . . . . 40 THR CB . 15466 1 381 . 1 1 41 41 THR CG2 C 13 23.489 0.400 . 1 . . . . 40 THR CG2 . 15466 1 382 . 1 1 41 41 THR N N 15 117.334 0.400 . 1 . . . . 40 THR N . 15466 1 383 . 1 1 42 42 ASP H H 1 8.775 0.020 . 1 . . . . 41 ASP H . 15466 1 384 . 1 1 42 42 ASP HA H 1 4.680 0.020 . 1 . . . . 41 ASP HA . 15466 1 385 . 1 1 42 42 ASP HB2 H 1 2.777 0.020 . 2 . . . . 41 ASP HB2 . 15466 1 386 . 1 1 42 42 ASP HB3 H 1 3.045 0.020 . 2 . . . . 41 ASP HB3 . 15466 1 387 . 1 1 42 42 ASP CA C 13 53.106 0.400 . 1 . . . . 41 ASP CA . 15466 1 388 . 1 1 42 42 ASP CB C 13 38.956 0.400 . 1 . . . . 41 ASP CB . 15466 1 389 . 1 1 42 42 ASP N N 15 125.893 0.400 . 1 . . . . 41 ASP N . 15466 1 390 . 1 1 43 43 MET H H 1 8.573 0.020 . 1 . . . . 42 MET H . 15466 1 391 . 1 1 43 43 MET HA H 1 4.237 0.020 . 1 . . . . 42 MET HA . 15466 1 392 . 1 1 43 43 MET HB2 H 1 2.040 0.020 . 2 . . . . 42 MET HB2 . 15466 1 393 . 1 1 43 43 MET HB3 H 1 2.040 0.020 . 2 . . . . 42 MET HB3 . 15466 1 394 . 1 1 43 43 MET HG2 H 1 2.529 0.020 . 2 . . . . 42 MET HG2 . 15466 1 395 . 1 1 43 43 MET HG3 H 1 2.739 0.020 . 2 . . . . 42 MET HG3 . 15466 1 396 . 1 1 43 43 MET CB C 13 31.164 0.400 . 1 . . . . 42 MET CB . 15466 1 397 . 1 1 43 43 MET N N 15 125.770 0.400 . 1 . . . . 42 MET N . 15466 1 398 . 1 1 44 44 GLU H H 1 8.433 0.020 . 1 . . . . 43 GLU H . 15466 1 399 . 1 1 44 44 GLU HA H 1 4.146 0.020 . 1 . . . . 43 GLU HA . 15466 1 400 . 1 1 44 44 GLU HB2 H 1 2.112 0.020 . 2 . . . . 43 GLU HB2 . 15466 1 401 . 1 1 44 44 GLU HB3 H 1 2.167 0.020 . 2 . . . . 43 GLU HB3 . 15466 1 402 . 1 1 44 44 GLU HG2 H 1 2.473 0.020 . 2 . . . . 43 GLU HG2 . 15466 1 403 . 1 1 44 44 GLU HG3 H 1 2.473 0.020 . 2 . . . . 43 GLU HG3 . 15466 1 404 . 1 1 44 44 GLU CA C 13 59.786 0.400 . 1 . . . . 43 GLU CA . 15466 1 405 . 1 1 44 44 GLU CG C 13 34.358 0.400 . 1 . . . . 43 GLU CG . 15466 1 406 . 1 1 44 44 GLU N N 15 120.298 0.400 . 1 . . . . 43 GLU N . 15466 1 407 . 1 1 45 45 THR H H 1 7.428 0.020 . 1 . . . . 44 THR H . 15466 1 408 . 1 1 45 45 THR HA H 1 3.882 0.020 . 1 . . . . 44 THR HA . 15466 1 409 . 1 1 45 45 THR HB H 1 3.841 0.020 . 1 . . . . 44 THR HB . 15466 1 410 . 1 1 45 45 THR HG21 H 1 1.005 0.020 . 1 . . . . 44 THR HG2 . 15466 1 411 . 1 1 45 45 THR HG22 H 1 1.005 0.020 . 1 . . . . 44 THR HG2 . 15466 1 412 . 1 1 45 45 THR HG23 H 1 1.005 0.020 . 1 . . . . 44 THR HG2 . 15466 1 413 . 1 1 45 45 THR CA C 13 67.038 0.400 . 1 . . . . 44 THR CA . 15466 1 414 . 1 1 45 45 THR CB C 13 68.752 0.400 . 1 . . . . 44 THR CB . 15466 1 415 . 1 1 45 45 THR N N 15 118.140 0.400 . 1 . . . . 44 THR N . 15466 1 416 . 1 1 46 46 LEU H H 1 8.359 0.020 . 1 . . . . 45 LEU H . 15466 1 417 . 1 1 46 46 LEU HA H 1 4.665 0.020 . 1 . . . . 45 LEU HA . 15466 1 418 . 1 1 46 46 LEU HB2 H 1 1.592 0.020 . 2 . . . . 45 LEU HB2 . 15466 1 419 . 1 1 46 46 LEU HB3 H 1 1.776 0.020 . 2 . . . . 45 LEU HB3 . 15466 1 420 . 1 1 46 46 LEU HD11 H 1 0.790 0.020 . 2 . . . . 45 LEU HD1 . 15466 1 421 . 1 1 46 46 LEU HD12 H 1 0.790 0.020 . 2 . . . . 45 LEU HD1 . 15466 1 422 . 1 1 46 46 LEU HD13 H 1 0.790 0.020 . 2 . . . . 45 LEU HD1 . 15466 1 423 . 1 1 46 46 LEU HD21 H 1 1.139 0.020 . 2 . . . . 45 LEU HD2 . 15466 1 424 . 1 1 46 46 LEU HD22 H 1 1.139 0.020 . 2 . . . . 45 LEU HD2 . 15466 1 425 . 1 1 46 46 LEU HD23 H 1 1.139 0.020 . 2 . . . . 45 LEU HD2 . 15466 1 426 . 1 1 46 46 LEU HG H 1 1.718 0.020 . 1 . . . . 45 LEU HG . 15466 1 427 . 1 1 46 46 LEU CA C 13 58.897 0.400 . 1 . . . . 45 LEU CA . 15466 1 428 . 1 1 46 46 LEU CB C 13 41.982 0.400 . 1 . . . . 45 LEU CB . 15466 1 429 . 1 1 46 46 LEU CD1 C 13 23.727 0.400 . 1 . . . . 45 LEU CD1 . 15466 1 430 . 1 1 46 46 LEU CD2 C 13 23.788 0.400 . 1 . . . . 45 LEU CD2 . 15466 1 431 . 1 1 46 46 LEU CG C 13 27.909 0.400 . 1 . . . . 45 LEU CG . 15466 1 432 . 1 1 46 46 LEU N N 15 125.262 0.400 . 1 . . . . 45 LEU N . 15466 1 433 . 1 1 47 47 LYS H H 1 8.312 0.020 . 1 . . . . 46 LYS H . 15466 1 434 . 1 1 47 47 LYS HA H 1 3.976 0.020 . 1 . . . . 46 LYS HA . 15466 1 435 . 1 1 47 47 LYS HB2 H 1 1.925 0.020 . 2 . . . . 46 LYS HB2 . 15466 1 436 . 1 1 47 47 LYS HB3 H 1 2.080 0.020 . 2 . . . . 46 LYS HB3 . 15466 1 437 . 1 1 47 47 LYS HD2 H 1 1.597 0.020 . 2 . . . . 46 LYS HD2 . 15466 1 438 . 1 1 47 47 LYS HD3 H 1 1.695 0.020 . 2 . . . . 46 LYS HD3 . 15466 1 439 . 1 1 47 47 LYS HE2 H 1 2.772 0.020 . 2 . . . . 46 LYS HE2 . 15466 1 440 . 1 1 47 47 LYS HE3 H 1 2.947 0.020 . 2 . . . . 46 LYS HE3 . 15466 1 441 . 1 1 47 47 LYS HG2 H 1 1.426 0.020 . 2 . . . . 46 LYS HG2 . 15466 1 442 . 1 1 47 47 LYS HG3 H 1 1.602 0.020 . 2 . . . . 46 LYS HG3 . 15466 1 443 . 1 1 47 47 LYS CA C 13 60.661 0.400 . 1 . . . . 46 LYS CA . 15466 1 444 . 1 1 47 47 LYS CB C 13 33.508 0.400 . 1 . . . . 46 LYS CB . 15466 1 445 . 1 1 47 47 LYS CD C 13 30.111 0.400 . 1 . . . . 46 LYS CD . 15466 1 446 . 1 1 47 47 LYS CE C 13 42.516 0.400 . 1 . . . . 46 LYS CE . 15466 1 447 . 1 1 47 47 LYS CG C 13 26.026 0.400 . 1 . . . . 46 LYS CG . 15466 1 448 . 1 1 47 47 LYS N N 15 119.008 0.400 . 1 . . . . 46 LYS N . 15466 1 449 . 1 1 48 48 MET H H 1 7.505 0.020 . 1 . . . . 47 MET H . 15466 1 450 . 1 1 48 48 MET HA H 1 4.312 0.020 . 1 . . . . 47 MET HA . 15466 1 451 . 1 1 48 48 MET HB2 H 1 2.265 0.020 . 2 . . . . 47 MET HB2 . 15466 1 452 . 1 1 48 48 MET HB3 H 1 2.265 0.020 . 2 . . . . 47 MET HB3 . 15466 1 453 . 1 1 48 48 MET HG2 H 1 2.649 0.020 . 2 . . . . 47 MET HG2 . 15466 1 454 . 1 1 48 48 MET HG3 H 1 2.781 0.020 . 2 . . . . 47 MET HG3 . 15466 1 455 . 1 1 48 48 MET CA C 13 58.741 0.400 . 1 . . . . 47 MET CA . 15466 1 456 . 1 1 48 48 MET CG C 13 32.651 0.400 . 1 . . . . 47 MET CG . 15466 1 457 . 1 1 48 48 MET N N 15 118.060 0.400 . 1 . . . . 47 MET N . 15466 1 458 . 1 1 49 49 TYR H H 1 8.658 0.020 . 1 . . . . 48 TYR H . 15466 1 459 . 1 1 49 49 TYR HA H 1 4.217 0.020 . 1 . . . . 48 TYR HA . 15466 1 460 . 1 1 49 49 TYR HB2 H 1 3.372 0.020 . 2 . . . . 48 TYR HB2 . 15466 1 461 . 1 1 49 49 TYR HB3 H 1 3.464 0.020 . 2 . . . . 48 TYR HB3 . 15466 1 462 . 1 1 49 49 TYR HD1 H 1 7.014 0.020 . 1 . . . . 48 TYR HD1 . 15466 1 463 . 1 1 49 49 TYR HD2 H 1 7.014 0.020 . 1 . . . . 48 TYR HD2 . 15466 1 464 . 1 1 49 49 TYR HE1 H 1 6.630 0.020 . 1 . . . . 48 TYR HE1 . 15466 1 465 . 1 1 49 49 TYR HE2 H 1 6.630 0.020 . 1 . . . . 48 TYR HE2 . 15466 1 466 . 1 1 49 49 TYR CA C 13 62.487 0.400 . 1 . . . . 48 TYR CA . 15466 1 467 . 1 1 49 49 TYR CB C 13 39.019 0.400 . 1 . . . . 48 TYR CB . 15466 1 468 . 1 1 49 49 TYR CD1 C 13 133.258 0.400 . 1 . . . . 48 TYR CD1 . 15466 1 469 . 1 1 49 49 TYR CE1 C 13 118.601 0.400 . 1 . . . . 48 TYR CE1 . 15466 1 470 . 1 1 49 49 TYR N N 15 123.686 0.400 . 1 . . . . 48 TYR N . 15466 1 471 . 1 1 50 50 MET H H 1 9.170 0.020 . 1 . . . . 49 MET H . 15466 1 472 . 1 1 50 50 MET HA H 1 4.353 0.020 . 1 . . . . 49 MET HA . 15466 1 473 . 1 1 50 50 MET HB2 H 1 2.204 0.020 . 2 . . . . 49 MET HB2 . 15466 1 474 . 1 1 50 50 MET HB3 H 1 2.204 0.020 . 2 . . . . 49 MET HB3 . 15466 1 475 . 1 1 50 50 MET HG2 H 1 2.941 0.020 . 2 . . . . 49 MET HG2 . 15466 1 476 . 1 1 50 50 MET HG3 H 1 2.941 0.020 . 2 . . . . 49 MET HG3 . 15466 1 477 . 1 1 50 50 MET CA C 13 56.963 0.400 . 1 . . . . 49 MET CA . 15466 1 478 . 1 1 50 50 MET CB C 13 31.664 0.400 . 1 . . . . 49 MET CB . 15466 1 479 . 1 1 50 50 MET CG C 13 33.523 0.400 . 1 . . . . 49 MET CG . 15466 1 480 . 1 1 50 50 MET N N 15 117.211 0.400 . 1 . . . . 49 MET N . 15466 1 481 . 1 1 51 51 ALA H H 1 7.633 0.020 . 1 . . . . 50 ALA H . 15466 1 482 . 1 1 51 51 ALA HA H 1 4.271 0.020 . 1 . . . . 50 ALA HA . 15466 1 483 . 1 1 51 51 ALA HB1 H 1 1.570 0.020 . 1 . . . . 50 ALA HB . 15466 1 484 . 1 1 51 51 ALA HB2 H 1 1.570 0.020 . 1 . . . . 50 ALA HB . 15466 1 485 . 1 1 51 51 ALA HB3 H 1 1.570 0.020 . 1 . . . . 50 ALA HB . 15466 1 486 . 1 1 51 51 ALA CA C 13 55.103 0.400 . 1 . . . . 50 ALA CA . 15466 1 487 . 1 1 51 51 ALA CB C 13 19.174 0.400 . 1 . . . . 50 ALA CB . 15466 1 488 . 1 1 51 51 ALA N N 15 121.006 0.400 . 1 . . . . 50 ALA N . 15466 1 489 . 1 1 52 52 THR H H 1 7.434 0.020 . 1 . . . . 51 THR H . 15466 1 490 . 1 1 52 52 THR HA H 1 4.223 0.020 . 1 . . . . 51 THR HA . 15466 1 491 . 1 1 52 52 THR HB H 1 4.292 0.020 . 1 . . . . 51 THR HB . 15466 1 492 . 1 1 52 52 THR HG21 H 1 0.975 0.020 . 1 . . . . 51 THR HG2 . 15466 1 493 . 1 1 52 52 THR HG22 H 1 0.975 0.020 . 1 . . . . 51 THR HG2 . 15466 1 494 . 1 1 52 52 THR HG23 H 1 0.975 0.020 . 1 . . . . 51 THR HG2 . 15466 1 495 . 1 1 52 52 THR CA C 13 62.451 0.400 . 1 . . . . 51 THR CA . 15466 1 496 . 1 1 52 52 THR CB C 13 62.538 0.400 . 1 . . . . 51 THR CB . 15466 1 497 . 1 1 52 52 THR CG2 C 13 21.767 0.400 . 1 . . . . 51 THR CG2 . 15466 1 498 . 1 1 52 52 THR N N 15 107.770 0.400 . 1 . . . . 51 THR N . 15466 1 499 . 1 1 53 53 TYR H H 1 7.584 0.020 . 1 . . . . 52 TYR H . 15466 1 500 . 1 1 53 53 TYR HA H 1 4.215 0.020 . 1 . . . . 52 TYR HA . 15466 1 501 . 1 1 53 53 TYR HB2 H 1 2.565 0.020 . 2 . . . . 52 TYR HB2 . 15466 1 502 . 1 1 53 53 TYR HB3 H 1 2.833 0.020 . 2 . . . . 52 TYR HB3 . 15466 1 503 . 1 1 53 53 TYR HD1 H 1 6.913 0.020 . 1 . . . . 52 TYR HD1 . 15466 1 504 . 1 1 53 53 TYR HD2 H 1 6.913 0.020 . 1 . . . . 52 TYR HD2 . 15466 1 505 . 1 1 53 53 TYR HE1 H 1 6.583 0.020 . 1 . . . . 52 TYR HE1 . 15466 1 506 . 1 1 53 53 TYR HE2 H 1 6.583 0.020 . 1 . . . . 52 TYR HE2 . 15466 1 507 . 1 1 53 53 TYR CA C 13 59.445 0.400 . 1 . . . . 52 TYR CA . 15466 1 508 . 1 1 53 53 TYR CB C 13 39.593 0.400 . 1 . . . . 52 TYR CB . 15466 1 509 . 1 1 53 53 TYR CD1 C 13 133.275 0.400 . 1 . . . . 52 TYR CD1 . 15466 1 510 . 1 1 53 53 TYR CE1 C 13 117.625 0.400 . 1 . . . . 52 TYR CE1 . 15466 1 511 . 1 1 53 53 TYR N N 15 123.408 0.400 . 1 . . . . 52 TYR N . 15466 1 512 . 1 1 54 54 HIS H H 1 7.600 0.020 . 1 . . . . 53 HIS H . 15466 1 513 . 1 1 54 54 HIS HA H 1 4.290 0.020 . 1 . . . . 53 HIS HA . 15466 1 514 . 1 1 54 54 HIS HB2 H 1 3.016 0.020 . 2 . . . . 53 HIS HB2 . 15466 1 515 . 1 1 54 54 HIS HB3 H 1 3.193 0.020 . 2 . . . . 53 HIS HB3 . 15466 1 516 . 1 1 54 54 HIS HD1 H 1 7.633 0.020 . 1 . . . . 53 HIS HD1 . 15466 1 517 . 1 1 54 54 HIS HD2 H 1 7.105 0.020 . 1 . . . . 53 HIS HD2 . 15466 1 518 . 1 1 54 54 HIS HE1 H 1 8.515 0.020 . 1 . . . . 53 HIS HE1 . 15466 1 519 . 1 1 54 54 HIS CA C 13 56.995 0.400 . 1 . . . . 53 HIS CA . 15466 1 520 . 1 1 54 54 HIS CB C 13 30.457 0.400 . 1 . . . . 53 HIS CB . 15466 1 521 . 1 1 54 54 HIS CD2 C 13 119.490 0.400 . 1 . . . . 53 HIS CD2 . 15466 1 522 . 1 1 54 54 HIS CE1 C 13 135.637 0.400 . 1 . . . . 53 HIS CE1 . 15466 1 523 . 1 1 54 54 HIS N N 15 125.608 0.400 . 1 . . . . 53 HIS N . 15466 1 524 . 1 1 54 54 HIS ND1 N 15 119.824 0.400 . 1 . . . . 53 HIS ND1 . 15466 1 stop_ save_