data_17238 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17238 _Entry.Title ; NMR structure of the UBA domain of S. cerevisiae Dcn1 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2010-10-05 _Entry.Accession_date 2010-10-05 _Entry.Last_release_date 2012-07-25 _Entry.Original_release_date 2012-07-25 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.13 _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 Daniel Burschowsky . . . 17238 2 Fabian Rudolf . . . 17238 3 Daniel Mattle . . . 17238 4 Matthias Peter . . . 17238 5 Gerhard Wider . . . 17238 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' . 17238 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID neddylation . 17238 UBA . 17238 'ubiquitin binding' . 17238 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 17238 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 200 17238 '15N chemical shifts' 65 17238 '1H chemical shifts' 417 17238 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 . . 2012-07-25 2010-10-05 original author . 17238 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 17239 'UBA+Ub complex' 17238 PDB 2L4E 'BMRB Entry Tracking System' 17238 PDB 3BQ3 'Crystal structure of full-length Dcn1' 17238 stop_ save_ ############### # Citations # ############### save_UBA-Paper _Citation.Sf_category citations _Citation.Sf_framecode UBA-Paper _Citation.Entry_ID 17238 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title 'Structural analysis of the ubiquitin-associated domain (UBA) of yeast Dcn1 in complex with ubiquitin (WORKING TITLE)' _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Not known' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _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 . _Citation.Page_last . _Citation.Year . _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 Daniel Burschowsky . . . 17238 1 2 Fabian Rudolf . . . 17238 1 3 Daniel Mattle . . . 17238 1 4 Matthias Peter . . . 17238 1 5 Gerhard Wider . . . 17238 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17238 _Assembly.ID 1 _Assembly.Name UBA _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 6914 _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 Dcn1-UBA 1 $Dcn1-UBA A . yes native yes no . . . 17238 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Dcn1-UBA _Entity.Sf_category entity _Entity.Sf_framecode Dcn1-UBA _Entity.Entry_ID 17238 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Dcn1-UBA _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 ; GSIKRKDASPEQEAIESFTS LTKCDPKVSRKYLQRNHWNI NYALNDYYDKEIGTFTDEV ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'N-terminal residues number 4 and 5 (GS) are non-native and leftovers from thrombin cleavage' _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 59 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment 'UBA domain of Dcn1 (Defective in cullin neddylation protein 1)' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 6914.6 _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 BMRB 17239 . Dcn1-UBA . . . . . 100.00 59 100.00 100.00 2.47e-35 . . . . 17238 1 2 no PDB 2L4E . "Nmr Structure Of The Uba Domain Of S. Cerevisiae Dcn1" . . . . . 100.00 59 100.00 100.00 2.47e-35 . . . . 17238 1 3 no PDB 2L4F . "Nmr Structure Of The Uba Domain Of S. Cerevisiae Dcn1 Bound To Ubiquitin" . . . . . 100.00 59 100.00 100.00 2.47e-35 . . . . 17238 1 4 no PDB 3BQ3 . "Crystal Structure Of S. Cerevisiae Dcn1" . . . . . 96.61 270 100.00 100.00 3.02e-31 . . . . 17238 1 5 no DBJ GAA25010 . "K7_Dcn1p [Saccharomyces cerevisiae Kyokai no. 7]" . . . . . 96.61 269 100.00 100.00 1.84e-31 . . . . 17238 1 6 no EMBL CAA61706 . "L3111 [Saccharomyces cerevisiae]" . . . . . 96.61 269 100.00 100.00 2.45e-31 . . . . 17238 1 7 no EMBL CAA62639 . "L3111 [Saccharomyces cerevisiae]" . . . . . 96.61 269 100.00 100.00 2.45e-31 . . . . 17238 1 8 no EMBL CAA97697 . "unnamed protein product [Saccharomyces cerevisiae]" . . . . . 96.61 269 100.00 100.00 2.45e-31 . . . . 17238 1 9 no EMBL CAY81363 . "Dcn1p [Saccharomyces cerevisiae EC1118]" . . . . . 96.61 269 100.00 100.00 2.45e-31 . . . . 17238 1 10 no GB AAB82374 . "Ylr128wp [Saccharomyces cerevisiae]" . . . . . 96.61 269 100.00 100.00 2.45e-31 . . . . 17238 1 11 no GB AHY78522 . "Dcn1p [Saccharomyces cerevisiae YJM993]" . . . . . 96.61 269 100.00 100.00 2.45e-31 . . . . 17238 1 12 no GB AJP40299 . "Dcn1p [Saccharomyces cerevisiae YJM1078]" . . . . . 96.61 269 98.25 98.25 5.14e-30 . . . . 17238 1 13 no GB AJV46201 . "Dcn1p [Saccharomyces cerevisiae YJM1083]" . . . . . 96.61 269 100.00 100.00 2.45e-31 . . . . 17238 1 14 no GB AJV46655 . "Dcn1p [Saccharomyces cerevisiae YJM1129]" . . . . . 96.61 269 100.00 100.00 2.70e-31 . . . . 17238 1 15 no REF NP_013229 . "NEDD8 ligase DCN1 [Saccharomyces cerevisiae S288c]" . . . . . 96.61 269 100.00 100.00 2.45e-31 . . . . 17238 1 16 no SP Q12395 . "RecName: Full=Defective in cullin neddylation protein 1" . . . . . 96.61 269 100.00 100.00 2.45e-31 . . . . 17238 1 17 no TPG DAA09439 . "TPA: NEDD8 ligase DCN1 [Saccharomyces cerevisiae S288c]" . . . . . 96.61 269 100.00 100.00 2.45e-31 . . . . 17238 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'ubiquitin binding' 17238 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 4 GLY . 17238 1 2 5 SER . 17238 1 3 6 ILE . 17238 1 4 7 LYS . 17238 1 5 8 ARG . 17238 1 6 9 LYS . 17238 1 7 10 ASP . 17238 1 8 11 ALA . 17238 1 9 12 SER . 17238 1 10 13 PRO . 17238 1 11 14 GLU . 17238 1 12 15 GLN . 17238 1 13 16 GLU . 17238 1 14 17 ALA . 17238 1 15 18 ILE . 17238 1 16 19 GLU . 17238 1 17 20 SER . 17238 1 18 21 PHE . 17238 1 19 22 THR . 17238 1 20 23 SER . 17238 1 21 24 LEU . 17238 1 22 25 THR . 17238 1 23 26 LYS . 17238 1 24 27 CYS . 17238 1 25 28 ASP . 17238 1 26 29 PRO . 17238 1 27 30 LYS . 17238 1 28 31 VAL . 17238 1 29 32 SER . 17238 1 30 33 ARG . 17238 1 31 34 LYS . 17238 1 32 35 TYR . 17238 1 33 36 LEU . 17238 1 34 37 GLN . 17238 1 35 38 ARG . 17238 1 36 39 ASN . 17238 1 37 40 HIS . 17238 1 38 41 TRP . 17238 1 39 42 ASN . 17238 1 40 43 ILE . 17238 1 41 44 ASN . 17238 1 42 45 TYR . 17238 1 43 46 ALA . 17238 1 44 47 LEU . 17238 1 45 48 ASN . 17238 1 46 49 ASP . 17238 1 47 50 TYR . 17238 1 48 51 TYR . 17238 1 49 52 ASP . 17238 1 50 53 LYS . 17238 1 51 54 GLU . 17238 1 52 55 ILE . 17238 1 53 56 GLY . 17238 1 54 57 THR . 17238 1 55 58 PHE . 17238 1 56 59 THR . 17238 1 57 60 ASP . 17238 1 58 61 GLU . 17238 1 59 62 VAL . 17238 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 17238 1 . SER 2 2 17238 1 . ILE 3 3 17238 1 . LYS 4 4 17238 1 . ARG 5 5 17238 1 . LYS 6 6 17238 1 . ASP 7 7 17238 1 . ALA 8 8 17238 1 . SER 9 9 17238 1 . PRO 10 10 17238 1 . GLU 11 11 17238 1 . GLN 12 12 17238 1 . GLU 13 13 17238 1 . ALA 14 14 17238 1 . ILE 15 15 17238 1 . GLU 16 16 17238 1 . SER 17 17 17238 1 . PHE 18 18 17238 1 . THR 19 19 17238 1 . SER 20 20 17238 1 . LEU 21 21 17238 1 . THR 22 22 17238 1 . LYS 23 23 17238 1 . CYS 24 24 17238 1 . ASP 25 25 17238 1 . PRO 26 26 17238 1 . LYS 27 27 17238 1 . VAL 28 28 17238 1 . SER 29 29 17238 1 . ARG 30 30 17238 1 . LYS 31 31 17238 1 . TYR 32 32 17238 1 . LEU 33 33 17238 1 . GLN 34 34 17238 1 . ARG 35 35 17238 1 . ASN 36 36 17238 1 . HIS 37 37 17238 1 . TRP 38 38 17238 1 . ASN 39 39 17238 1 . ILE 40 40 17238 1 . ASN 41 41 17238 1 . TYR 42 42 17238 1 . ALA 43 43 17238 1 . LEU 44 44 17238 1 . ASN 45 45 17238 1 . ASP 46 46 17238 1 . TYR 47 47 17238 1 . TYR 48 48 17238 1 . ASP 49 49 17238 1 . LYS 50 50 17238 1 . GLU 51 51 17238 1 . ILE 52 52 17238 1 . GLY 53 53 17238 1 . THR 54 54 17238 1 . PHE 55 55 17238 1 . THR 56 56 17238 1 . ASP 57 57 17238 1 . GLU 58 58 17238 1 . VAL 59 59 17238 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 17238 _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 $Dcn1-UBA . 4932 organism . 'Saccharomyces cerevisiae' 'baker's yeast' . . Eukaryota Fungi Saccharomyces cerevisiae . . . . . . . . . . . . . . . . 'DCN1 YLR128W' . . . . 17238 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 17238 _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 $Dcn1-UBA . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli 'BL21 DE3 Star' . . . . . . . . . . . . . . . pGEX-4T . . . . . . 17238 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_UBA-13C15N _Sample.Sf_category sample _Sample.Sf_framecode UBA-13C15N _Sample.Entry_ID 17238 _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 Dcn1-UBA '[U-80% 13C; U-90% 15N]' . . 1 $Dcn1-UBA . . 0.6 . . mM . . . . 17238 1 2 'potassium phosphate' 'natural abundance' . . . . . . 15 . . mM . . . . 17238 1 3 'potassium phosphate' 'natural abundance' . . . . . . 110 . . mM . . . . 17238 1 4 DTT 'natural abundance' . . . . . . 2 . . mM . . . . 17238 1 5 CHAPS 'natural abundance' . . . . . . 2 . . mM . . . . 17238 1 6 'sodium azide' 'natural abundance' . . . . . . 0.05 . . % . . . . 17238 1 7 H2O 'natural abundance' . . . . . . 95 . . % . . . . 17238 1 8 D2O 'natural abundance' . . . . . . 5 . . % . . . . 17238 1 stop_ save_ save_UBA-15N _Sample.Sf_category sample _Sample.Sf_framecode UBA-15N _Sample.Entry_ID 17238 _Sample.ID 2 _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 Dcn1-UBA '[U-90% 15N]' . . 1 $Dcn1-UBA . . 0.55 . . mM . . . . 17238 2 2 'potassium phosphate' 'natural abundance' . . . . . . 15 . . mM . . . . 17238 2 3 'potassium phosphate' 'natural abundance' . . . . . . 110 . . mM . . . . 17238 2 4 DTT 'natural abundance' . . . . . . 2 . . mM . . . . 17238 2 5 CHAPS 'natural abundance' . . . . . . 2 . . mM . . . . 17238 2 6 'sodium azide' 'natural abundance' . . . . . . 0.05 . . % . . . . 17238 2 7 H2O 'natural abundance' . . . . . . 95 . . % . . . . 17238 2 8 D2O 'natural abundance' . . . . . . 5 . . % . . . . 17238 2 stop_ save_ ####################### # Sample conditions # ####################### save_NMR_Standard_Conditions _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode NMR_Standard_Conditions _Sample_condition_list.Entry_ID 17238 _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' 157 . mM 17238 1 pH 6.15 . pH 17238 1 pressure 1 . atm 17238 1 temperature 293 . K 17238 1 stop_ save_ ############################ # Computer software used # ############################ save_Unio08 _Software.Sf_category software _Software.Sf_framecode Unio08 _Software.Entry_ID 17238 _Software.ID 1 _Software.Name UNIO _Software.Version 1.0.4 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Herrmann . . 17238 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 17238 1 'peak picking' 17238 1 stop_ save_ save_AMBER _Software.Sf_category software _Software.Sf_framecode AMBER _Software.Entry_ID 17238 _Software.ID 2 _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 Kollm' . . 17238 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 17238 2 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 17238 _Software.ID 3 _Software.Name CYANA _Software.Version 2 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 17238 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 17238 3 stop_ save_ save_xwinnmr _Software.Sf_category software _Software.Sf_framecode xwinnmr _Software.Entry_ID 17238 _Software.ID 4 _Software.Name xwinnmr _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 17238 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 17238 4 processing 17238 4 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 17238 _Software.ID 5 _Software.Name TOPSPIN _Software.Version 2.0 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 17238 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 17238 5 stop_ save_ save_CARA _Software.Sf_category software _Software.Sf_framecode CARA _Software.Entry_ID 17238 _Software.ID 6 _Software.Name CARA _Software.Version 1.8.4 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Keller . . 17238 6 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 17238 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 17238 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 17238 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_3 _NMR_spectrometer.Entry_ID 17238 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 save_ save_spectrometer_4 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_4 _NMR_spectrometer.Entry_ID 17238 _NMR_spectrometer.ID 4 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 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 17238 _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 DRX . 500 . . . 17238 1 2 spectrometer_2 Bruker DRX . 600 . . . 17238 1 3 spectrometer_3 Bruker DRX . 750 . . . 17238 1 4 spectrometer_4 Bruker Avance . 900 . . . 17238 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 17238 _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 '3D HNCA' no . . . . . . . . . . 1 $UBA-13C15N isotropic . . 1 $NMR_Standard_Conditions . . . . . . . . . . . . . . . . . . . . . 17238 1 2 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $UBA-13C15N isotropic . . 1 $NMR_Standard_Conditions . . . . . . . . . . . . . . . . . . . . . 17238 1 3 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $UBA-13C15N isotropic . . 1 $NMR_Standard_Conditions . . . . . . . . . . . . . . . . . . . . . 17238 1 4 '3D 1H-15N NOESY' no . . . . . . . . . . 2 $UBA-15N isotropic . . 1 $NMR_Standard_Conditions . . . . . . . . . . . . . . . . . . . . . 17238 1 5 '3D 1H-13C NOESY' no . . . . . . . . . . 1 $UBA-13C15N isotropic . . 1 $NMR_Standard_Conditions . . . . . . . . . . . . . . . . . . . . . 17238 1 6 '3D 1H-13Caro NOESY' no . . . . . . . . . . 1 $UBA-13C15N isotropic . . 1 $NMR_Standard_Conditions . . . . . . . . . . . . . . . . . . . . . 17238 1 7 '2D 1H-15N HSQC' no . . . . . . . . . . 2 $UBA-15N isotropic . . 1 $NMR_Standard_Conditions . . . . . . . . . . . . . . . . . . . . . 17238 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference _Chem_shift_reference.Entry_ID 17238 _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 internal indirect 0.25144954 . . . . . . . . . 17238 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1.00000000 . . . . . . . . . 17238 1 N 15 DSS 'methyl protons' . . . . ppm 0 internal indirect 0.10132900 . . . . . . . . . 17238 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_Assignment _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode Assignment _Assigned_chem_shift_list.Entry_ID 17238 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $NMR_Standard_Conditions _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '3D HNCA' . . . 17238 1 2 '3D CBCA(CO)NH' . . . 17238 1 3 '3D HCCH-TOCSY' . . . 17238 1 4 '3D 1H-15N NOESY' . . . 17238 1 5 '3D 1H-13C NOESY' . . . 17238 1 6 '3D 1H-13Caro NOESY' . . . 17238 1 7 '2D 1H-15N HSQC' . . . 17238 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 GLY HA2 H 1 3.893 0.020 . 2 . . . . 4 G QA . 17238 1 2 . 1 1 1 1 GLY HA3 H 1 3.893 0.020 . 2 . . . . 4 G QA . 17238 1 3 . 1 1 1 1 GLY CA C 13 43.358 0.300 . 1 . . . . 4 G CA . 17238 1 4 . 1 1 2 2 SER HA H 1 4.545 0.020 . 1 . . . . 5 S HA . 17238 1 5 . 1 1 2 2 SER HB2 H 1 3.850 0.020 . 2 . . . . 5 S QB . 17238 1 6 . 1 1 2 2 SER HB3 H 1 3.850 0.020 . 2 . . . . 5 S QB . 17238 1 7 . 1 1 2 2 SER CA C 13 58.158 0.300 . 1 . . . . 5 S CA . 17238 1 8 . 1 1 2 2 SER CB C 13 63.997 0.300 . 1 . . . . 5 S CB . 17238 1 9 . 1 1 3 3 ILE H H 1 8.325 0.020 . 1 . . . . 6 I HN . 17238 1 10 . 1 1 3 3 ILE HA H 1 4.191 0.020 . 1 . . . . 6 I HA . 17238 1 11 . 1 1 3 3 ILE HB H 1 1.851 0.020 . 1 . . . . 6 I HB . 17238 1 12 . 1 1 3 3 ILE HD11 H 1 0.861 0.020 . 1 . . . . 6 I QD1 . 17238 1 13 . 1 1 3 3 ILE HD12 H 1 0.861 0.020 . 1 . . . . 6 I QD1 . 17238 1 14 . 1 1 3 3 ILE HD13 H 1 0.861 0.020 . 1 . . . . 6 I QD1 . 17238 1 15 . 1 1 3 3 ILE HG12 H 1 1.473 0.020 . 1 . . . . 6 I HG12 . 17238 1 16 . 1 1 3 3 ILE HG13 H 1 1.186 0.020 . 1 . . . . 6 I HG13 . 17238 1 17 . 1 1 3 3 ILE HG21 H 1 0.895 0.020 . 1 . . . . 6 I QG2 . 17238 1 18 . 1 1 3 3 ILE HG22 H 1 0.895 0.020 . 1 . . . . 6 I QG2 . 17238 1 19 . 1 1 3 3 ILE HG23 H 1 0.895 0.020 . 1 . . . . 6 I QG2 . 17238 1 20 . 1 1 3 3 ILE CA C 13 61.035 0.300 . 1 . . . . 6 I CA . 17238 1 21 . 1 1 3 3 ILE CB C 13 38.852 0.300 . 1 . . . . 6 I CB . 17238 1 22 . 1 1 3 3 ILE CD1 C 13 12.858 0.300 . 1 . . . . 6 I CD1 . 17238 1 23 . 1 1 3 3 ILE CG1 C 13 27.283 0.300 . 1 . . . . 6 I CG1 . 17238 1 24 . 1 1 3 3 ILE CG2 C 13 17.435 0.300 . 1 . . . . 6 I CG2 . 17238 1 25 . 1 1 3 3 ILE N N 15 122.631 0.300 . 1 . . . . 6 I N . 17238 1 26 . 1 1 4 4 LYS H H 1 8.448 0.020 . 1 . . . . 7 K HN . 17238 1 27 . 1 1 4 4 LYS HA H 1 4.321 0.020 . 1 . . . . 7 K HA . 17238 1 28 . 1 1 4 4 LYS HB2 H 1 1.790 0.020 . 2 . . . . 7 K HB2 . 17238 1 29 . 1 1 4 4 LYS HB3 H 1 1.735 0.020 . 2 . . . . 7 K HB3 . 17238 1 30 . 1 1 4 4 LYS HD2 H 1 1.440 0.020 . 2 . . . . 7 K HD2 . 17238 1 31 . 1 1 4 4 LYS HD3 H 1 1.405 0.020 . 2 . . . . 7 K HD3 . 17238 1 32 . 1 1 4 4 LYS HE2 H 1 2.997 0.020 . 2 . . . . 7 K QE . 17238 1 33 . 1 1 4 4 LYS HE3 H 1 2.997 0.020 . 2 . . . . 7 K QE . 17238 1 34 . 1 1 4 4 LYS HG2 H 1 1.671 0.020 . 2 . . . . 7 K QG . 17238 1 35 . 1 1 4 4 LYS HG3 H 1 1.671 0.020 . 2 . . . . 7 K QG . 17238 1 36 . 1 1 4 4 LYS CA C 13 56.000 0.300 . 1 . . . . 7 K CA . 17238 1 37 . 1 1 4 4 LYS CB C 13 32.979 0.300 . 1 . . . . 7 K CB . 17238 1 38 . 1 1 4 4 LYS CD C 13 24.679 0.300 . 1 . . . . 7 K CD . 17238 1 39 . 1 1 4 4 LYS CE C 13 42.073 0.300 . 1 . . . . 7 K CE . 17238 1 40 . 1 1 4 4 LYS CG C 13 28.993 0.300 . 1 . . . . 7 K CG . 17238 1 41 . 1 1 4 4 LYS N N 15 126.259 0.300 . 1 . . . . 7 K N . 17238 1 42 . 1 1 5 5 ARG H H 1 8.461 0.020 . 1 . . . . 8 R HN . 17238 1 43 . 1 1 5 5 ARG HA H 1 4.311 0.020 . 1 . . . . 8 R HA . 17238 1 44 . 1 1 5 5 ARG HB2 H 1 1.853 0.020 . 2 . . . . 8 R HB2 . 17238 1 45 . 1 1 5 5 ARG HB3 H 1 1.758 0.020 . 2 . . . . 8 R HB3 . 17238 1 46 . 1 1 5 5 ARG HD2 H 1 3.200 0.020 . 2 . . . . 8 R QD . 17238 1 47 . 1 1 5 5 ARG HD3 H 1 3.200 0.020 . 2 . . . . 8 R QD . 17238 1 48 . 1 1 5 5 ARG HE H 1 7.420 0.020 . 1 . . . . 8 R HE . 17238 1 49 . 1 1 5 5 ARG HG2 H 1 1.650 0.020 . 2 . . . . 8 R HG2 . 17238 1 50 . 1 1 5 5 ARG HG3 H 1 1.609 0.020 . 2 . . . . 8 R HG3 . 17238 1 51 . 1 1 5 5 ARG CA C 13 56.013 0.300 . 1 . . . . 8 R CA . 17238 1 52 . 1 1 5 5 ARG CB C 13 31.108 0.300 . 1 . . . . 8 R CB . 17238 1 53 . 1 1 5 5 ARG CD C 13 43.219 0.300 . 1 . . . . 8 R CD . 17238 1 54 . 1 1 5 5 ARG CG C 13 27.125 0.300 . 1 . . . . 8 R CG . 17238 1 55 . 1 1 5 5 ARG N N 15 123.607 0.300 . 1 . . . . 8 R N . 17238 1 56 . 1 1 5 5 ARG NE N 15 84.449 0.300 . 1 . . . . 8 R NE . 17238 1 57 . 1 1 6 6 LYS H H 1 8.521 0.020 . 1 . . . . 9 K HN . 17238 1 58 . 1 1 6 6 LYS HA H 1 4.269 0.020 . 1 . . . . 9 K HA . 17238 1 59 . 1 1 6 6 LYS HB2 H 1 1.822 0.020 . 2 . . . . 9 K HB2 . 17238 1 60 . 1 1 6 6 LYS HB3 H 1 1.756 0.020 . 2 . . . . 9 K HB3 . 17238 1 61 . 1 1 6 6 LYS HD2 H 1 1.436 0.020 . 2 . . . . 9 K HD2 . 17238 1 62 . 1 1 6 6 LYS HD3 H 1 1.414 0.020 . 2 . . . . 9 K HD3 . 17238 1 63 . 1 1 6 6 LYS HE2 H 1 2.994 0.020 . 2 . . . . 9 K QE . 17238 1 64 . 1 1 6 6 LYS HE3 H 1 2.994 0.020 . 2 . . . . 9 K QE . 17238 1 65 . 1 1 6 6 LYS CA C 13 56.615 0.300 . 1 . . . . 9 K CA . 17238 1 66 . 1 1 6 6 LYS CB C 13 32.888 0.300 . 1 . . . . 9 K CB . 17238 1 67 . 1 1 6 6 LYS CD C 13 24.757 0.300 . 1 . . . . 9 K CD . 17238 1 68 . 1 1 6 6 LYS CE C 13 41.941 0.300 . 1 . . . . 9 K CE . 17238 1 69 . 1 1 6 6 LYS N N 15 123.237 0.300 . 1 . . . . 9 K N . 17238 1 70 . 1 1 7 7 ASP H H 1 8.394 0.020 . 1 . . . . 10 D HN . 17238 1 71 . 1 1 7 7 ASP HA H 1 4.565 0.020 . 1 . . . . 10 D HA . 17238 1 72 . 1 1 7 7 ASP HB2 H 1 2.676 0.020 . 2 . . . . 10 D HB2 . 17238 1 73 . 1 1 7 7 ASP HB3 H 1 2.627 0.020 . 2 . . . . 10 D HB3 . 17238 1 74 . 1 1 7 7 ASP CA C 13 54.113 0.300 . 1 . . . . 10 D CA . 17238 1 75 . 1 1 7 7 ASP CB C 13 40.946 0.300 . 1 . . . . 10 D CB . 17238 1 76 . 1 1 7 7 ASP N N 15 120.879 0.300 . 1 . . . . 10 D N . 17238 1 77 . 1 1 8 8 ALA H H 1 8.069 0.020 . 1 . . . . 11 A HN . 17238 1 78 . 1 1 8 8 ALA HA H 1 4.391 0.020 . 1 . . . . 11 A HA . 17238 1 79 . 1 1 8 8 ALA HB1 H 1 1.360 0.020 . 1 . . . . 11 A QB . 17238 1 80 . 1 1 8 8 ALA HB2 H 1 1.360 0.020 . 1 . . . . 11 A QB . 17238 1 81 . 1 1 8 8 ALA HB3 H 1 1.360 0.020 . 1 . . . . 11 A QB . 17238 1 82 . 1 1 8 8 ALA CA C 13 51.975 0.300 . 1 . . . . 11 A CA . 17238 1 83 . 1 1 8 8 ALA CB C 13 19.774 0.300 . 1 . . . . 11 A CB . 17238 1 84 . 1 1 8 8 ALA N N 15 123.722 0.300 . 1 . . . . 11 A N . 17238 1 85 . 1 1 9 9 SER H H 1 8.457 0.020 . 1 . . . . 12 S HN . 17238 1 86 . 1 1 9 9 SER HA H 1 4.750 0.020 . 1 . . . . 12 S HA . 17238 1 87 . 1 1 9 9 SER HB2 H 1 4.123 0.020 . 2 . . . . 12 S HB2 . 17238 1 88 . 1 1 9 9 SER HB3 H 1 3.933 0.020 . 2 . . . . 12 S HB3 . 17238 1 89 . 1 1 9 9 SER CA C 13 56.329 0.300 . 1 . . . . 12 S CA . 17238 1 90 . 1 1 9 9 SER CB C 13 63.139 0.300 . 1 . . . . 12 S CB . 17238 1 91 . 1 1 9 9 SER N N 15 117.027 0.300 . 1 . . . . 12 S N . 17238 1 92 . 1 1 10 10 PRO HA H 1 4.365 0.020 . 1 . . . . 13 P HA . 17238 1 93 . 1 1 10 10 PRO HB2 H 1 2.356 0.020 . 2 . . . . 13 P HB2 . 17238 1 94 . 1 1 10 10 PRO HB3 H 1 1.850 0.020 . 2 . . . . 13 P HB3 . 17238 1 95 . 1 1 10 10 PRO HD2 H 1 3.815 0.020 . 2 . . . . 13 P QD . 17238 1 96 . 1 1 10 10 PRO HD3 H 1 3.815 0.020 . 2 . . . . 13 P QD . 17238 1 97 . 1 1 10 10 PRO HG2 H 1 2.065 0.020 . 2 . . . . 13 P HG2 . 17238 1 98 . 1 1 10 10 PRO HG3 H 1 2.009 0.020 . 2 . . . . 13 P HG3 . 17238 1 99 . 1 1 10 10 PRO CA C 13 64.990 0.300 . 1 . . . . 13 P CA . 17238 1 100 . 1 1 10 10 PRO CB C 13 31.789 0.300 . 1 . . . . 13 P CB . 17238 1 101 . 1 1 10 10 PRO CD C 13 50.511 0.300 . 1 . . . . 13 P CD . 17238 1 102 . 1 1 10 10 PRO CG C 13 27.716 0.300 . 1 . . . . 13 P CG . 17238 1 103 . 1 1 11 11 GLU H H 1 8.205 0.020 . 1 . . . . 14 E HN . 17238 1 104 . 1 1 11 11 GLU HA H 1 3.706 0.020 . 1 . . . . 14 E HA . 17238 1 105 . 1 1 11 11 GLU HB2 H 1 1.610 0.020 . 2 . . . . 14 E HB2 . 17238 1 106 . 1 1 11 11 GLU HB3 H 1 1.400 0.020 . 2 . . . . 14 E HB3 . 17238 1 107 . 1 1 11 11 GLU HG2 H 1 0.885 0.020 . 2 . . . . 14 E HG2 . 17238 1 108 . 1 1 11 11 GLU HG3 H 1 1.331 0.020 . 2 . . . . 14 E HG3 . 17238 1 109 . 1 1 11 11 GLU CA C 13 59.744 0.300 . 1 . . . . 14 E CA . 17238 1 110 . 1 1 11 11 GLU CB C 13 28.988 0.300 . 1 . . . . 14 E CB . 17238 1 111 . 1 1 11 11 GLU CG C 13 35.737 0.300 . 1 . . . . 14 E CG . 17238 1 112 . 1 1 11 11 GLU N N 15 118.180 0.300 . 1 . . . . 14 E N . 17238 1 113 . 1 1 12 12 GLN H H 1 7.731 0.020 . 1 . . . . 15 Q HN . 17238 1 114 . 1 1 12 12 GLN HA H 1 3.993 0.020 . 1 . . . . 15 Q HA . 17238 1 115 . 1 1 12 12 GLN HB2 H 1 2.197 0.020 . 2 . . . . 15 Q HB2 . 17238 1 116 . 1 1 12 12 GLN HB3 H 1 2.108 0.020 . 2 . . . . 15 Q HB3 . 17238 1 117 . 1 1 12 12 GLN HE21 H 1 7.872 0.020 . 2 . . . . 15 Q HE21 . 17238 1 118 . 1 1 12 12 GLN HE22 H 1 6.852 0.020 . 2 . . . . 15 Q HE22 . 17238 1 119 . 1 1 12 12 GLN HG2 H 1 2.436 0.020 . 2 . . . . 15 Q QG . 17238 1 120 . 1 1 12 12 GLN HG3 H 1 2.436 0.020 . 2 . . . . 15 Q QG . 17238 1 121 . 1 1 12 12 GLN CA C 13 58.647 0.300 . 1 . . . . 15 Q CA . 17238 1 122 . 1 1 12 12 GLN CB C 13 27.907 0.300 . 1 . . . . 15 Q CB . 17238 1 123 . 1 1 12 12 GLN CG C 13 33.233 0.300 . 1 . . . . 15 Q CG . 17238 1 124 . 1 1 12 12 GLN N N 15 118.571 0.300 . 1 . . . . 15 Q N . 17238 1 125 . 1 1 12 12 GLN NE2 N 15 112.124 0.300 . 1 . . . . 15 Q NE2 . 17238 1 126 . 1 1 13 13 GLU H H 1 8.300 0.020 . 1 . . . . 16 E HN . 17238 1 127 . 1 1 13 13 GLU HA H 1 4.068 0.020 . 1 . . . . 16 E HA . 17238 1 128 . 1 1 13 13 GLU HB2 H 1 2.092 0.020 . 2 . . . . 16 E QB . 17238 1 129 . 1 1 13 13 GLU HB3 H 1 2.092 0.020 . 2 . . . . 16 E QB . 17238 1 130 . 1 1 13 13 GLU HG2 H 1 2.236 0.020 . 2 . . . . 16 E HG2 . 17238 1 131 . 1 1 13 13 GLU HG3 H 1 2.377 0.020 . 2 . . . . 16 E HG3 . 17238 1 132 . 1 1 13 13 GLU CA C 13 59.538 0.300 . 1 . . . . 16 E CA . 17238 1 133 . 1 1 13 13 GLU CB C 13 29.689 0.300 . 1 . . . . 16 E CB . 17238 1 134 . 1 1 13 13 GLU CG C 13 36.621 0.300 . 1 . . . . 16 E CG . 17238 1 135 . 1 1 13 13 GLU N N 15 118.606 0.300 . 1 . . . . 16 E N . 17238 1 136 . 1 1 14 14 ALA H H 1 7.978 0.020 . 1 . . . . 17 A HN . 17238 1 137 . 1 1 14 14 ALA HA H 1 4.316 0.020 . 1 . . . . 17 A HA . 17238 1 138 . 1 1 14 14 ALA HB1 H 1 1.836 0.020 . 1 . . . . 17 A QB . 17238 1 139 . 1 1 14 14 ALA HB2 H 1 1.836 0.020 . 1 . . . . 17 A QB . 17238 1 140 . 1 1 14 14 ALA HB3 H 1 1.836 0.020 . 1 . . . . 17 A QB . 17238 1 141 . 1 1 14 14 ALA CA C 13 55.508 0.300 . 1 . . . . 17 A CA . 17238 1 142 . 1 1 14 14 ALA CB C 13 18.381 0.300 . 1 . . . . 17 A CB . 17238 1 143 . 1 1 14 14 ALA N N 15 122.511 0.300 . 1 . . . . 17 A N . 17238 1 144 . 1 1 15 15 ILE H H 1 8.434 0.020 . 1 . . . . 18 I HN . 17238 1 145 . 1 1 15 15 ILE HA H 1 3.476 0.020 . 1 . . . . 18 I HA . 17238 1 146 . 1 1 15 15 ILE HB H 1 2.085 0.020 . 1 . . . . 18 I HB . 17238 1 147 . 1 1 15 15 ILE HD11 H 1 1.022 0.020 . 1 . . . . 18 I QD1 . 17238 1 148 . 1 1 15 15 ILE HD12 H 1 1.022 0.020 . 1 . . . . 18 I QD1 . 17238 1 149 . 1 1 15 15 ILE HD13 H 1 1.022 0.020 . 1 . . . . 18 I QD1 . 17238 1 150 . 1 1 15 15 ILE HG12 H 1 2.148 0.020 . 1 . . . . 18 I HG12 . 17238 1 151 . 1 1 15 15 ILE HG13 H 1 0.825 0.020 . 1 . . . . 18 I HG13 . 17238 1 152 . 1 1 15 15 ILE HG21 H 1 1.004 0.020 . 1 . . . . 18 I QG2 . 17238 1 153 . 1 1 15 15 ILE HG22 H 1 1.004 0.020 . 1 . . . . 18 I QG2 . 17238 1 154 . 1 1 15 15 ILE HG23 H 1 1.004 0.020 . 1 . . . . 18 I QG2 . 17238 1 155 . 1 1 15 15 ILE CA C 13 65.776 0.300 . 1 . . . . 18 I CA . 17238 1 156 . 1 1 15 15 ILE CB C 13 38.294 0.300 . 1 . . . . 18 I CB . 17238 1 157 . 1 1 15 15 ILE CD1 C 13 14.183 0.300 . 1 . . . . 18 I CD1 . 17238 1 158 . 1 1 15 15 ILE CG1 C 13 30.744 0.300 . 1 . . . . 18 I CG1 . 17238 1 159 . 1 1 15 15 ILE CG2 C 13 17.005 0.300 . 1 . . . . 18 I CG2 . 17238 1 160 . 1 1 15 15 ILE N N 15 119.129 0.300 . 1 . . . . 18 I N . 17238 1 161 . 1 1 16 16 GLU H H 1 8.611 0.020 . 1 . . . . 19 E HN . 17238 1 162 . 1 1 16 16 GLU HA H 1 4.103 0.020 . 1 . . . . 19 E HA . 17238 1 163 . 1 1 16 16 GLU HB2 H 1 2.191 0.020 . 2 . . . . 19 E HB2 . 17238 1 164 . 1 1 16 16 GLU HB3 H 1 2.136 0.020 . 2 . . . . 19 E HB3 . 17238 1 165 . 1 1 16 16 GLU HG2 H 1 2.350 0.020 . 2 . . . . 19 E HG2 . 17238 1 166 . 1 1 16 16 GLU HG3 H 1 2.539 0.020 . 2 . . . . 19 E HG3 . 17238 1 167 . 1 1 16 16 GLU CA C 13 59.796 0.300 . 1 . . . . 19 E CA . 17238 1 168 . 1 1 16 16 GLU CB C 13 28.975 0.300 . 1 . . . . 19 E CB . 17238 1 169 . 1 1 16 16 GLU CG C 13 36.501 0.300 . 1 . . . . 19 E CG . 17238 1 170 . 1 1 16 16 GLU N N 15 121.609 0.300 . 1 . . . . 19 E N . 17238 1 171 . 1 1 17 17 SER H H 1 8.474 0.020 . 1 . . . . 20 S HN . 17238 1 172 . 1 1 17 17 SER HA H 1 4.280 0.020 . 1 . . . . 20 S HA . 17238 1 173 . 1 1 17 17 SER HB2 H 1 3.968 0.020 . 2 . . . . 20 S HB2 . 17238 1 174 . 1 1 17 17 SER HB3 H 1 4.140 0.020 . 2 . . . . 20 S HB3 . 17238 1 175 . 1 1 17 17 SER CA C 13 61.958 0.300 . 1 . . . . 20 S CA . 17238 1 176 . 1 1 17 17 SER CB C 13 63.014 0.300 . 1 . . . . 20 S CB . 17238 1 177 . 1 1 17 17 SER N N 15 116.652 0.300 . 1 . . . . 20 S N . 17238 1 178 . 1 1 18 18 PHE H H 1 8.844 0.020 . 1 . . . . 21 F HN . 17238 1 179 . 1 1 18 18 PHE HA H 1 3.829 0.020 . 1 . . . . 21 F HA . 17238 1 180 . 1 1 18 18 PHE HB2 H 1 3.218 0.020 . 2 . . . . 21 F HB2 . 17238 1 181 . 1 1 18 18 PHE HB3 H 1 2.976 0.020 . 2 . . . . 21 F HB3 . 17238 1 182 . 1 1 18 18 PHE HD1 H 1 7.024 0.020 . 3 . . . . 21 F QD . 17238 1 183 . 1 1 18 18 PHE HD2 H 1 7.024 0.020 . 3 . . . . 21 F QD . 17238 1 184 . 1 1 18 18 PHE HE1 H 1 6.790 0.020 . 3 . . . . 21 F QE . 17238 1 185 . 1 1 18 18 PHE HE2 H 1 6.790 0.020 . 3 . . . . 21 F QE . 17238 1 186 . 1 1 18 18 PHE HZ H 1 6.438 0.020 . 1 . . . . 21 F HZ . 17238 1 187 . 1 1 18 18 PHE CA C 13 62.572 0.300 . 1 . . . . 21 F CA . 17238 1 188 . 1 1 18 18 PHE CB C 13 40.752 0.300 . 1 . . . . 21 F CB . 17238 1 189 . 1 1 18 18 PHE CD1 C 13 131.393 0.300 . 3 . . . . 21 F CD1 . 17238 1 190 . 1 1 18 18 PHE CE1 C 13 131.260 0.300 . 3 . . . . 21 F CE1 . 17238 1 191 . 1 1 18 18 PHE CZ C 13 129.389 0.300 . 1 . . . . 21 F CZ . 17238 1 192 . 1 1 18 18 PHE N N 15 122.257 0.300 . 1 . . . . 21 F N . 17238 1 193 . 1 1 19 19 THR H H 1 8.851 0.020 . 1 . . . . 22 T HN . 17238 1 194 . 1 1 19 19 THR HA H 1 4.011 0.020 . 1 . . . . 22 T HA . 17238 1 195 . 1 1 19 19 THR HB H 1 4.306 0.020 . 1 . . . . 22 T HB . 17238 1 196 . 1 1 19 19 THR HG21 H 1 1.365 0.020 . 1 . . . . 22 T QG2 . 17238 1 197 . 1 1 19 19 THR HG22 H 1 1.365 0.020 . 1 . . . . 22 T QG2 . 17238 1 198 . 1 1 19 19 THR HG23 H 1 1.365 0.020 . 1 . . . . 22 T QG2 . 17238 1 199 . 1 1 19 19 THR CA C 13 66.873 0.300 . 1 . . . . 22 T CA . 17238 1 200 . 1 1 19 19 THR CB C 13 69.496 0.300 . 1 . . . . 22 T CB . 17238 1 201 . 1 1 19 19 THR CG2 C 13 21.407 0.300 . 1 . . . . 22 T CG2 . 17238 1 202 . 1 1 19 19 THR N N 15 117.354 0.300 . 1 . . . . 22 T N . 17238 1 203 . 1 1 20 20 SER H H 1 8.193 0.020 . 1 . . . . 23 S HN . 17238 1 204 . 1 1 20 20 SER HA H 1 4.216 0.020 . 1 . . . . 23 S HA . 17238 1 205 . 1 1 20 20 SER HB2 H 1 4.061 0.020 . 2 . . . . 23 S HB2 . 17238 1 206 . 1 1 20 20 SER HB3 H 1 4.024 0.020 . 2 . . . . 23 S HB3 . 17238 1 207 . 1 1 20 20 SER CA C 13 61.619 0.300 . 1 . . . . 23 S CA . 17238 1 208 . 1 1 20 20 SER CB C 13 62.860 0.300 . 1 . . . . 23 S CB . 17238 1 209 . 1 1 20 20 SER N N 15 117.284 0.300 . 1 . . . . 23 S N . 17238 1 210 . 1 1 21 21 LEU H H 1 7.611 0.020 . 1 . . . . 24 L HN . 17238 1 211 . 1 1 21 21 LEU HA H 1 4.181 0.020 . 1 . . . . 24 L HA . 17238 1 212 . 1 1 21 21 LEU HB2 H 1 1.650 0.020 . 2 . . . . 24 L HB2 . 17238 1 213 . 1 1 21 21 LEU HB3 H 1 1.360 0.020 . 2 . . . . 24 L HB3 . 17238 1 214 . 1 1 21 21 LEU HD11 H 1 0.813 0.020 . 2 . . . . 24 L QD1 . 17238 1 215 . 1 1 21 21 LEU HD12 H 1 0.813 0.020 . 2 . . . . 24 L QD1 . 17238 1 216 . 1 1 21 21 LEU HD13 H 1 0.813 0.020 . 2 . . . . 24 L QD1 . 17238 1 217 . 1 1 21 21 LEU HD21 H 1 0.842 0.020 . 2 . . . . 24 L QD2 . 17238 1 218 . 1 1 21 21 LEU HD22 H 1 0.842 0.020 . 2 . . . . 24 L QD2 . 17238 1 219 . 1 1 21 21 LEU HD23 H 1 0.842 0.020 . 2 . . . . 24 L QD2 . 17238 1 220 . 1 1 21 21 LEU HG H 1 1.735 0.020 . 1 . . . . 24 L HG . 17238 1 221 . 1 1 21 21 LEU CA C 13 57.286 0.300 . 1 . . . . 24 L CA . 17238 1 222 . 1 1 21 21 LEU CB C 13 43.401 0.300 . 1 . . . . 24 L CB . 17238 1 223 . 1 1 21 21 LEU CD1 C 13 25.404 0.300 . 2 . . . . 24 L CD1 . 17238 1 224 . 1 1 21 21 LEU CD2 C 13 23.300 0.300 . 2 . . . . 24 L CD2 . 17238 1 225 . 1 1 21 21 LEU CG C 13 27.010 0.300 . 1 . . . . 24 L CG . 17238 1 226 . 1 1 21 21 LEU N N 15 119.109 0.300 . 1 . . . . 24 L N . 17238 1 227 . 1 1 22 22 THR H H 1 7.512 0.020 . 1 . . . . 25 T HN . 17238 1 228 . 1 1 22 22 THR HA H 1 4.092 0.020 . 1 . . . . 25 T HA . 17238 1 229 . 1 1 22 22 THR HB H 1 3.505 0.020 . 1 . . . . 25 T HB . 17238 1 230 . 1 1 22 22 THR HG21 H 1 -0.096 0.020 . 1 . . . . 25 T QG2 . 17238 1 231 . 1 1 22 22 THR HG22 H 1 -0.096 0.020 . 1 . . . . 25 T QG2 . 17238 1 232 . 1 1 22 22 THR HG23 H 1 -0.096 0.020 . 1 . . . . 25 T QG2 . 17238 1 233 . 1 1 22 22 THR CA C 13 62.545 0.300 . 1 . . . . 25 T CA . 17238 1 234 . 1 1 22 22 THR CB C 13 71.333 0.300 . 1 . . . . 25 T CB . 17238 1 235 . 1 1 22 22 THR CG2 C 13 20.428 0.300 . 1 . . . . 25 T CG2 . 17238 1 236 . 1 1 22 22 THR N N 15 105.988 0.300 . 1 . . . . 25 T N . 17238 1 237 . 1 1 23 23 LYS H H 1 8.417 0.020 . 1 . . . . 26 K HN . 17238 1 238 . 1 1 23 23 LYS HA H 1 4.061 0.020 . 1 . . . . 26 K HA . 17238 1 239 . 1 1 23 23 LYS HB2 H 1 2.046 0.020 . 2 . . . . 26 K HB2 . 17238 1 240 . 1 1 23 23 LYS HB3 H 1 2.174 0.020 . 2 . . . . 26 K HB3 . 17238 1 241 . 1 1 23 23 LYS HD2 H 1 1.697 0.020 . 2 . . . . 26 K HD2 . 17238 1 242 . 1 1 23 23 LYS HD3 H 1 1.632 0.020 . 2 . . . . 26 K HD3 . 17238 1 243 . 1 1 23 23 LYS HE2 H 1 3.039 0.020 . 2 . . . . 26 K HE2 . 17238 1 244 . 1 1 23 23 LYS HE3 H 1 2.996 0.020 . 2 . . . . 26 K HE3 . 17238 1 245 . 1 1 23 23 LYS HG2 H 1 1.388 0.020 . 2 . . . . 26 K HG2 . 17238 1 246 . 1 1 23 23 LYS HG3 H 1 1.331 0.020 . 2 . . . . 26 K HG3 . 17238 1 247 . 1 1 23 23 LYS CA C 13 57.119 0.300 . 1 . . . . 26 K CA . 17238 1 248 . 1 1 23 23 LYS CB C 13 28.753 0.300 . 1 . . . . 26 K CB . 17238 1 249 . 1 1 23 23 LYS CD C 13 28.723 0.300 . 1 . . . . 26 K CD . 17238 1 250 . 1 1 23 23 LYS CE C 13 42.494 0.300 . 1 . . . . 26 K CE . 17238 1 251 . 1 1 23 23 LYS CG C 13 25.090 0.300 . 1 . . . . 26 K CG . 17238 1 252 . 1 1 23 23 LYS N N 15 117.163 0.300 . 1 . . . . 26 K N . 17238 1 253 . 1 1 24 24 CYS H H 1 7.609 0.020 . 1 . . . . 27 C HN . 17238 1 254 . 1 1 24 24 CYS HA H 1 4.582 0.020 . 1 . . . . 27 C HA . 17238 1 255 . 1 1 24 24 CYS HB2 H 1 3.087 0.020 . 2 . . . . 27 C HB2 . 17238 1 256 . 1 1 24 24 CYS HB3 H 1 2.631 0.020 . 2 . . . . 27 C HB3 . 17238 1 257 . 1 1 24 24 CYS CA C 13 57.432 0.300 . 1 . . . . 27 C CA . 17238 1 258 . 1 1 24 24 CYS CB C 13 29.722 0.300 . 1 . . . . 27 C CB . 17238 1 259 . 1 1 24 24 CYS N N 15 116.082 0.300 . 1 . . . . 27 C N . 17238 1 260 . 1 1 25 25 ASP H H 1 8.489 0.020 . 1 . . . . 28 D HN . 17238 1 261 . 1 1 25 25 ASP HA H 1 4.823 0.020 . 1 . . . . 28 D HA . 17238 1 262 . 1 1 25 25 ASP HB2 H 1 2.843 0.020 . 2 . . . . 28 D HB2 . 17238 1 263 . 1 1 25 25 ASP HB3 H 1 2.699 0.020 . 2 . . . . 28 D HB3 . 17238 1 264 . 1 1 25 25 ASP CA C 13 52.584 0.300 . 1 . . . . 28 D CA . 17238 1 265 . 1 1 25 25 ASP CB C 13 42.795 0.300 . 1 . . . . 28 D CB . 17238 1 266 . 1 1 25 25 ASP N N 15 121.256 0.300 . 1 . . . . 28 D N . 17238 1 267 . 1 1 26 26 PRO HA H 1 4.287 0.020 . 1 . . . . 29 P HA . 17238 1 268 . 1 1 26 26 PRO HB2 H 1 2.380 0.020 . 2 . . . . 29 P HB2 . 17238 1 269 . 1 1 26 26 PRO HB3 H 1 1.984 0.020 . 2 . . . . 29 P HB3 . 17238 1 270 . 1 1 26 26 PRO HD2 H 1 3.971 0.020 . 2 . . . . 29 P HD2 . 17238 1 271 . 1 1 26 26 PRO HD3 H 1 3.876 0.020 . 2 . . . . 29 P HD3 . 17238 1 272 . 1 1 26 26 PRO HG2 H 1 2.169 0.020 . 2 . . . . 29 P HG2 . 17238 1 273 . 1 1 26 26 PRO HG3 H 1 2.117 0.020 . 2 . . . . 29 P HG3 . 17238 1 274 . 1 1 26 26 PRO CA C 13 65.852 0.300 . 1 . . . . 29 P CA . 17238 1 275 . 1 1 26 26 PRO CB C 13 32.222 0.300 . 1 . . . . 29 P CB . 17238 1 276 . 1 1 26 26 PRO CD C 13 50.993 0.300 . 1 . . . . 29 P CD . 17238 1 277 . 1 1 26 26 PRO CG C 13 27.724 0.300 . 1 . . . . 29 P CG . 17238 1 278 . 1 1 27 27 LYS H H 1 9.104 0.020 . 1 . . . . 30 K HN . 17238 1 279 . 1 1 27 27 LYS HA H 1 4.082 0.020 . 1 . . . . 30 K HA . 17238 1 280 . 1 1 27 27 LYS HB2 H 1 1.915 0.020 . 2 . . . . 30 K HB2 . 17238 1 281 . 1 1 27 27 LYS HB3 H 1 1.813 0.020 . 2 . . . . 30 K HB3 . 17238 1 282 . 1 1 27 27 LYS HD2 H 1 1.569 0.020 . 2 . . . . 30 K HD2 . 17238 1 283 . 1 1 27 27 LYS HD3 H 1 1.466 0.020 . 2 . . . . 30 K HD3 . 17238 1 284 . 1 1 27 27 LYS HE2 H 1 3.019 0.020 . 2 . . . . 30 K QE . 17238 1 285 . 1 1 27 27 LYS HE3 H 1 3.019 0.020 . 2 . . . . 30 K QE . 17238 1 286 . 1 1 27 27 LYS HG2 H 1 1.752 0.020 . 2 . . . . 30 K HG2 . 17238 1 287 . 1 1 27 27 LYS HG3 H 1 1.722 0.020 . 2 . . . . 30 K HG3 . 17238 1 288 . 1 1 27 27 LYS CA C 13 59.915 0.300 . 1 . . . . 30 K CA . 17238 1 289 . 1 1 27 27 LYS CB C 13 32.072 0.300 . 1 . . . . 30 K CB . 17238 1 290 . 1 1 27 27 LYS CD C 13 25.400 0.300 . 1 . . . . 30 K CD . 17238 1 291 . 1 1 27 27 LYS CE C 13 41.712 0.300 . 1 . . . . 30 K CE . 17238 1 292 . 1 1 27 27 LYS CG C 13 29.161 0.300 . 1 . . . . 30 K CG . 17238 1 293 . 1 1 27 27 LYS N N 15 118.700 0.300 . 1 . . . . 30 K N . 17238 1 294 . 1 1 28 28 VAL H H 1 7.981 0.020 . 1 . . . . 31 V HN . 17238 1 295 . 1 1 28 28 VAL HA H 1 3.777 0.020 . 1 . . . . 31 V HA . 17238 1 296 . 1 1 28 28 VAL HB H 1 2.589 0.020 . 1 . . . . 31 V HB . 17238 1 297 . 1 1 28 28 VAL HG11 H 1 1.370 0.020 . 2 . . . . 31 V QG1 . 17238 1 298 . 1 1 28 28 VAL HG12 H 1 1.370 0.020 . 2 . . . . 31 V QG1 . 17238 1 299 . 1 1 28 28 VAL HG13 H 1 1.370 0.020 . 2 . . . . 31 V QG1 . 17238 1 300 . 1 1 28 28 VAL HG21 H 1 1.241 0.020 . 2 . . . . 31 V QG2 . 17238 1 301 . 1 1 28 28 VAL HG22 H 1 1.241 0.020 . 2 . . . . 31 V QG2 . 17238 1 302 . 1 1 28 28 VAL HG23 H 1 1.241 0.020 . 2 . . . . 31 V QG2 . 17238 1 303 . 1 1 28 28 VAL CA C 13 65.745 0.300 . 1 . . . . 31 V CA . 17238 1 304 . 1 1 28 28 VAL CB C 13 31.817 0.300 . 1 . . . . 31 V CB . 17238 1 305 . 1 1 28 28 VAL CG1 C 13 22.069 0.300 . 2 . . . . 31 V CG1 . 17238 1 306 . 1 1 28 28 VAL CG2 C 13 22.974 0.300 . 2 . . . . 31 V CG2 . 17238 1 307 . 1 1 28 28 VAL N N 15 122.553 0.300 . 1 . . . . 31 V N . 17238 1 308 . 1 1 29 29 SER H H 1 7.944 0.020 . 1 . . . . 32 S HN . 17238 1 309 . 1 1 29 29 SER HA H 1 3.659 0.020 . 1 . . . . 32 S HA . 17238 1 310 . 1 1 29 29 SER HB2 H 1 4.012 0.020 . 2 . . . . 32 S HB2 . 17238 1 311 . 1 1 29 29 SER HB3 H 1 3.596 0.020 . 2 . . . . 32 S HB3 . 17238 1 312 . 1 1 29 29 SER CA C 13 60.923 0.300 . 1 . . . . 32 S CA . 17238 1 313 . 1 1 29 29 SER CB C 13 62.460 0.300 . 1 . . . . 32 S CB . 17238 1 314 . 1 1 29 29 SER N N 15 116.587 0.300 . 1 . . . . 32 S N . 17238 1 315 . 1 1 30 30 ARG H H 1 7.794 0.020 . 1 . . . . 33 R HN . 17238 1 316 . 1 1 30 30 ARG HA H 1 3.426 0.020 . 1 . . . . 33 R HA . 17238 1 317 . 1 1 30 30 ARG HB2 H 1 1.845 0.020 . 2 . . . . 33 R HB2 . 17238 1 318 . 1 1 30 30 ARG HB3 H 1 1.807 0.020 . 2 . . . . 33 R HB3 . 17238 1 319 . 1 1 30 30 ARG HD2 H 1 3.204 0.020 . 2 . . . . 33 R HD2 . 17238 1 320 . 1 1 30 30 ARG HD3 H 1 3.391 0.020 . 2 . . . . 33 R HD3 . 17238 1 321 . 1 1 30 30 ARG HE H 1 7.510 0.020 . 1 . . . . 33 R HE . 17238 1 322 . 1 1 30 30 ARG HG2 H 1 1.656 0.020 . 2 . . . . 33 R HG2 . 17238 1 323 . 1 1 30 30 ARG HG3 H 1 1.564 0.020 . 2 . . . . 33 R HG3 . 17238 1 324 . 1 1 30 30 ARG CA C 13 60.184 0.300 . 1 . . . . 33 R CA . 17238 1 325 . 1 1 30 30 ARG CB C 13 30.001 0.300 . 1 . . . . 33 R CB . 17238 1 326 . 1 1 30 30 ARG CD C 13 43.136 0.300 . 1 . . . . 33 R CD . 17238 1 327 . 1 1 30 30 ARG CG C 13 28.300 0.300 . 1 . . . . 33 R CG . 17238 1 328 . 1 1 30 30 ARG N N 15 118.148 0.300 . 1 . . . . 33 R N . 17238 1 329 . 1 1 30 30 ARG NE N 15 83.533 0.300 . 1 . . . . 33 R NE . 17238 1 330 . 1 1 31 31 LYS H H 1 7.205 0.020 . 1 . . . . 34 K HN . 17238 1 331 . 1 1 31 31 LYS HA H 1 3.830 0.020 . 1 . . . . 34 K HA . 17238 1 332 . 1 1 31 31 LYS HB2 H 1 1.815 0.020 . 2 . . . . 34 K HB2 . 17238 1 333 . 1 1 31 31 LYS HB3 H 1 1.860 0.020 . 2 . . . . 34 K HB3 . 17238 1 334 . 1 1 31 31 LYS HD2 H 1 1.543 0.020 . 2 . . . . 34 K HD2 . 17238 1 335 . 1 1 31 31 LYS HD3 H 1 1.484 0.020 . 2 . . . . 34 K HD3 . 17238 1 336 . 1 1 31 31 LYS HE2 H 1 2.670 0.020 . 2 . . . . 34 K HE2 . 17238 1 337 . 1 1 31 31 LYS HE3 H 1 2.631 0.020 . 2 . . . . 34 K HE3 . 17238 1 338 . 1 1 31 31 LYS HG2 H 1 1.329 0.020 . 2 . . . . 34 K HG2 . 17238 1 339 . 1 1 31 31 LYS HG3 H 1 0.741 0.020 . 2 . . . . 34 K HG3 . 17238 1 340 . 1 1 31 31 LYS CA C 13 59.437 0.300 . 1 . . . . 34 K CA . 17238 1 341 . 1 1 31 31 LYS CB C 13 31.742 0.300 . 1 . . . . 34 K CB . 17238 1 342 . 1 1 31 31 LYS CD C 13 29.444 0.300 . 1 . . . . 34 K CD . 17238 1 343 . 1 1 31 31 LYS CE C 13 41.814 0.300 . 1 . . . . 34 K CE . 17238 1 344 . 1 1 31 31 LYS CG C 13 24.359 0.300 . 1 . . . . 34 K CG . 17238 1 345 . 1 1 31 31 LYS N N 15 118.263 0.300 . 1 . . . . 34 K N . 17238 1 346 . 1 1 32 32 TYR H H 1 7.691 0.020 . 1 . . . . 35 Y HN . 17238 1 347 . 1 1 32 32 TYR HA H 1 3.662 0.020 . 1 . . . . 35 Y HA . 17238 1 348 . 1 1 32 32 TYR HB2 H 1 2.345 0.020 . 2 . . . . 35 Y HB2 . 17238 1 349 . 1 1 32 32 TYR HB3 H 1 2.595 0.020 . 2 . . . . 35 Y HB3 . 17238 1 350 . 1 1 32 32 TYR HD1 H 1 7.294 0.020 . 3 . . . . 35 Y QD . 17238 1 351 . 1 1 32 32 TYR HD2 H 1 7.294 0.020 . 3 . . . . 35 Y QD . 17238 1 352 . 1 1 32 32 TYR HE1 H 1 6.788 0.020 . 3 . . . . 35 Y QE . 17238 1 353 . 1 1 32 32 TYR HE2 H 1 6.788 0.020 . 3 . . . . 35 Y QE . 17238 1 354 . 1 1 32 32 TYR CA C 13 63.499 0.300 . 1 . . . . 35 Y CA . 17238 1 355 . 1 1 32 32 TYR CB C 13 38.901 0.300 . 1 . . . . 35 Y CB . 17238 1 356 . 1 1 32 32 TYR CD1 C 13 132.867 0.300 . 3 . . . . 35 Y CD1 . 17238 1 357 . 1 1 32 32 TYR CE1 C 13 118.886 0.300 . 3 . . . . 35 Y CE1 . 17238 1 358 . 1 1 32 32 TYR N N 15 115.572 0.300 . 1 . . . . 35 Y N . 17238 1 359 . 1 1 33 33 LEU H H 1 7.962 0.020 . 1 . . . . 36 L HN . 17238 1 360 . 1 1 33 33 LEU HA H 1 3.266 0.020 . 1 . . . . 36 L HA . 17238 1 361 . 1 1 33 33 LEU HB2 H 1 0.835 0.020 . 2 . . . . 36 L HB2 . 17238 1 362 . 1 1 33 33 LEU HB3 H 1 0.072 0.020 . 2 . . . . 36 L HB3 . 17238 1 363 . 1 1 33 33 LEU HD11 H 1 0.591 0.020 . 2 . . . . 36 L QD1 . 17238 1 364 . 1 1 33 33 LEU HD12 H 1 0.591 0.020 . 2 . . . . 36 L QD1 . 17238 1 365 . 1 1 33 33 LEU HD13 H 1 0.591 0.020 . 2 . . . . 36 L QD1 . 17238 1 366 . 1 1 33 33 LEU HD21 H 1 0.503 0.020 . 2 . . . . 36 L QD2 . 17238 1 367 . 1 1 33 33 LEU HD22 H 1 0.503 0.020 . 2 . . . . 36 L QD2 . 17238 1 368 . 1 1 33 33 LEU HD23 H 1 0.503 0.020 . 2 . . . . 36 L QD2 . 17238 1 369 . 1 1 33 33 LEU HG H 1 0.806 0.020 . 1 . . . . 36 L HG . 17238 1 370 . 1 1 33 33 LEU CA C 13 58.345 0.300 . 1 . . . . 36 L CA . 17238 1 371 . 1 1 33 33 LEU CB C 13 40.817 0.300 . 1 . . . . 36 L CB . 17238 1 372 . 1 1 33 33 LEU CD1 C 13 26.154 0.300 . 2 . . . . 36 L CD1 . 17238 1 373 . 1 1 33 33 LEU CD2 C 13 23.432 0.300 . 2 . . . . 36 L CD2 . 17238 1 374 . 1 1 33 33 LEU CG C 13 27.710 0.300 . 1 . . . . 36 L CG . 17238 1 375 . 1 1 33 33 LEU N N 15 120.831 0.300 . 1 . . . . 36 L N . 17238 1 376 . 1 1 34 34 GLN H H 1 8.286 0.020 . 1 . . . . 37 Q HN . 17238 1 377 . 1 1 34 34 GLN HA H 1 3.032 0.020 . 1 . . . . 37 Q HA . 17238 1 378 . 1 1 34 34 GLN HB2 H 1 1.989 0.020 . 2 . . . . 37 Q HB2 . 17238 1 379 . 1 1 34 34 GLN HB3 H 1 1.837 0.020 . 2 . . . . 37 Q HB3 . 17238 1 380 . 1 1 34 34 GLN HE21 H 1 7.497 0.020 . 2 . . . . 37 Q HE21 . 17238 1 381 . 1 1 34 34 GLN HE22 H 1 6.939 0.020 . 2 . . . . 37 Q HE22 . 17238 1 382 . 1 1 34 34 GLN HG2 H 1 2.405 0.020 . 2 . . . . 37 Q HG2 . 17238 1 383 . 1 1 34 34 GLN HG3 H 1 2.351 0.020 . 2 . . . . 37 Q HG3 . 17238 1 384 . 1 1 34 34 GLN CA C 13 58.894 0.300 . 1 . . . . 37 Q CA . 17238 1 385 . 1 1 34 34 GLN CB C 13 27.911 0.300 . 1 . . . . 37 Q CB . 17238 1 386 . 1 1 34 34 GLN CG C 13 33.953 0.300 . 1 . . . . 37 Q CG . 17238 1 387 . 1 1 34 34 GLN N N 15 119.127 0.300 . 1 . . . . 37 Q N . 17238 1 388 . 1 1 34 34 GLN NE2 N 15 111.323 0.300 . 1 . . . . 37 Q NE2 . 17238 1 389 . 1 1 35 35 ARG H H 1 7.109 0.020 . 1 . . . . 38 R HN . 17238 1 390 . 1 1 35 35 ARG HA H 1 4.242 0.020 . 1 . . . . 38 R HA . 17238 1 391 . 1 1 35 35 ARG HB2 H 1 1.920 0.020 . 2 . . . . 38 R HB2 . 17238 1 392 . 1 1 35 35 ARG HB3 H 1 1.612 0.020 . 2 . . . . 38 R HB3 . 17238 1 393 . 1 1 35 35 ARG HD2 H 1 2.873 0.020 . 2 . . . . 38 R HD2 . 17238 1 394 . 1 1 35 35 ARG HD3 H 1 2.753 0.020 . 2 . . . . 38 R HD3 . 17238 1 395 . 1 1 35 35 ARG HE H 1 8.070 0.020 . 1 . . . . 38 R HE . 17238 1 396 . 1 1 35 35 ARG HG2 H 1 1.670 0.020 . 2 . . . . 38 R HG2 . 17238 1 397 . 1 1 35 35 ARG HG3 H 1 1.475 0.020 . 2 . . . . 38 R HG3 . 17238 1 398 . 1 1 35 35 ARG CA C 13 56.903 0.300 . 1 . . . . 38 R CA . 17238 1 399 . 1 1 35 35 ARG CB C 13 30.297 0.300 . 1 . . . . 38 R CB . 17238 1 400 . 1 1 35 35 ARG CD C 13 44.077 0.300 . 1 . . . . 38 R CD . 17238 1 401 . 1 1 35 35 ARG CG C 13 25.853 0.300 . 1 . . . . 38 R CG . 17238 1 402 . 1 1 35 35 ARG N N 15 115.646 0.300 . 1 . . . . 38 R N . 17238 1 403 . 1 1 35 35 ARG NE N 15 83.637 0.300 . 1 . . . . 38 R NE . 17238 1 404 . 1 1 36 36 ASN H H 1 6.978 0.020 . 1 . . . . 39 N HN . 17238 1 405 . 1 1 36 36 ASN HA H 1 4.946 0.020 . 1 . . . . 39 N HA . 17238 1 406 . 1 1 36 36 ASN HB2 H 1 3.197 0.020 . 2 . . . . 39 N HB2 . 17238 1 407 . 1 1 36 36 ASN HB3 H 1 2.318 0.020 . 2 . . . . 39 N HB3 . 17238 1 408 . 1 1 36 36 ASN HD21 H 1 8.396 0.020 . 2 . . . . 39 N HD21 . 17238 1 409 . 1 1 36 36 ASN HD22 H 1 9.315 0.020 . 2 . . . . 39 N HD22 . 17238 1 410 . 1 1 36 36 ASN CA C 13 53.655 0.300 . 1 . . . . 39 N CA . 17238 1 411 . 1 1 36 36 ASN CB C 13 40.009 0.300 . 1 . . . . 39 N CB . 17238 1 412 . 1 1 36 36 ASN N N 15 117.035 0.300 . 1 . . . . 39 N N . 17238 1 413 . 1 1 36 36 ASN ND2 N 15 120.359 0.300 . 1 . . . . 39 N ND2 . 17238 1 414 . 1 1 37 37 HIS H H 1 7.838 0.020 . 1 . . . . 40 H HN . 17238 1 415 . 1 1 37 37 HIS HA H 1 4.333 0.020 . 1 . . . . 40 H HA . 17238 1 416 . 1 1 37 37 HIS HB2 H 1 3.509 0.020 . 2 . . . . 40 H HB2 . 17238 1 417 . 1 1 37 37 HIS HB3 H 1 3.463 0.020 . 2 . . . . 40 H HB3 . 17238 1 418 . 1 1 37 37 HIS HD2 H 1 7.286 0.020 . 1 . . . . 40 H HD2 . 17238 1 419 . 1 1 37 37 HIS HE1 H 1 8.495 0.020 . 1 . . . . 40 H HE1 . 17238 1 420 . 1 1 37 37 HIS CA C 13 57.353 0.300 . 1 . . . . 40 H CA . 17238 1 421 . 1 1 37 37 HIS CB C 13 26.245 0.300 . 1 . . . . 40 H CB . 17238 1 422 . 1 1 37 37 HIS CD2 C 13 119.980 0.300 . 1 . . . . 40 H CD2 . 17238 1 423 . 1 1 37 37 HIS CE1 C 13 136.647 0.300 . 1 . . . . 40 H CE1 . 17238 1 424 . 1 1 37 37 HIS N N 15 113.100 0.300 . 1 . . . . 40 H N . 17238 1 425 . 1 1 38 38 TRP H H 1 8.543 0.020 . 1 . . . . 41 W HN . 17238 1 426 . 1 1 38 38 TRP HA H 1 3.173 0.020 . 1 . . . . 41 W HA . 17238 1 427 . 1 1 38 38 TRP HB2 H 1 3.576 0.020 . 2 . . . . 41 W HB2 . 17238 1 428 . 1 1 38 38 TRP HB3 H 1 3.304 0.020 . 2 . . . . 41 W HB3 . 17238 1 429 . 1 1 38 38 TRP HD1 H 1 7.155 0.020 . 1 . . . . 41 W HD1 . 17238 1 430 . 1 1 38 38 TRP HE1 H 1 10.155 0.020 . 1 . . . . 41 W HE1 . 17238 1 431 . 1 1 38 38 TRP HE3 H 1 7.363 0.020 . 1 . . . . 41 W HE3 . 17238 1 432 . 1 1 38 38 TRP HH2 H 1 6.975 0.020 . 1 . . . . 41 W HH2 . 17238 1 433 . 1 1 38 38 TRP HZ2 H 1 7.427 0.020 . 1 . . . . 41 W HZ2 . 17238 1 434 . 1 1 38 38 TRP HZ3 H 1 7.160 0.020 . 1 . . . . 41 W HZ3 . 17238 1 435 . 1 1 38 38 TRP CA C 13 59.551 0.300 . 1 . . . . 41 W CA . 17238 1 436 . 1 1 38 38 TRP CB C 13 24.475 0.300 . 1 . . . . 41 W CB . 17238 1 437 . 1 1 38 38 TRP CD1 C 13 127.378 0.300 . 1 . . . . 41 W CD1 . 17238 1 438 . 1 1 38 38 TRP CE3 C 13 119.735 0.300 . 1 . . . . 41 W CE3 . 17238 1 439 . 1 1 38 38 TRP CH2 C 13 123.644 0.300 . 1 . . . . 41 W CH2 . 17238 1 440 . 1 1 38 38 TRP CZ2 C 13 114.786 0.300 . 1 . . . . 41 W CZ2 . 17238 1 441 . 1 1 38 38 TRP CZ3 C 13 122.694 0.300 . 1 . . . . 41 W CZ3 . 17238 1 442 . 1 1 38 38 TRP N N 15 109.924 0.300 . 1 . . . . 41 W N . 17238 1 443 . 1 1 38 38 TRP NE1 N 15 128.745 0.300 . 1 . . . . 41 W NE1 . 17238 1 444 . 1 1 39 39 ASN H H 1 7.502 0.020 . 1 . . . . 42 N HN . 17238 1 445 . 1 1 39 39 ASN HA H 1 4.884 0.020 . 1 . . . . 42 N HA . 17238 1 446 . 1 1 39 39 ASN HB2 H 1 3.115 0.020 . 2 . . . . 42 N HB2 . 17238 1 447 . 1 1 39 39 ASN HB3 H 1 2.610 0.020 . 2 . . . . 42 N HB3 . 17238 1 448 . 1 1 39 39 ASN HD21 H 1 6.674 0.020 . 2 . . . . 42 N HD21 . 17238 1 449 . 1 1 39 39 ASN HD22 H 1 7.469 0.020 . 2 . . . . 42 N HD22 . 17238 1 450 . 1 1 39 39 ASN CA C 13 52.335 0.300 . 1 . . . . 42 N CA . 17238 1 451 . 1 1 39 39 ASN CB C 13 39.388 0.300 . 1 . . . . 42 N CB . 17238 1 452 . 1 1 39 39 ASN N N 15 118.326 0.300 . 1 . . . . 42 N N . 17238 1 453 . 1 1 39 39 ASN ND2 N 15 113.577 0.300 . 1 . . . . 42 N ND2 . 17238 1 454 . 1 1 40 40 ILE H H 1 8.870 0.020 . 1 . . . . 43 I HN . 17238 1 455 . 1 1 40 40 ILE HA H 1 3.733 0.020 . 1 . . . . 43 I HA . 17238 1 456 . 1 1 40 40 ILE HB H 1 1.875 0.020 . 1 . . . . 43 I HB . 17238 1 457 . 1 1 40 40 ILE HD11 H 1 1.108 0.020 . 1 . . . . 43 I QD1 . 17238 1 458 . 1 1 40 40 ILE HD12 H 1 1.108 0.020 . 1 . . . . 43 I QD1 . 17238 1 459 . 1 1 40 40 ILE HD13 H 1 1.108 0.020 . 1 . . . . 43 I QD1 . 17238 1 460 . 1 1 40 40 ILE HG12 H 1 1.759 0.020 . 1 . . . . 43 I HG12 . 17238 1 461 . 1 1 40 40 ILE HG13 H 1 1.351 0.020 . 1 . . . . 43 I HG13 . 17238 1 462 . 1 1 40 40 ILE HG21 H 1 0.988 0.020 . 1 . . . . 43 I QG2 . 17238 1 463 . 1 1 40 40 ILE HG22 H 1 0.988 0.020 . 1 . . . . 43 I QG2 . 17238 1 464 . 1 1 40 40 ILE HG23 H 1 0.988 0.020 . 1 . . . . 43 I QG2 . 17238 1 465 . 1 1 40 40 ILE CA C 13 65.108 0.300 . 1 . . . . 43 I CA . 17238 1 466 . 1 1 40 40 ILE CB C 13 38.404 0.300 . 1 . . . . 43 I CB . 17238 1 467 . 1 1 40 40 ILE CD1 C 13 14.133 0.300 . 1 . . . . 43 I CD1 . 17238 1 468 . 1 1 40 40 ILE CG1 C 13 30.012 0.300 . 1 . . . . 43 I CG1 . 17238 1 469 . 1 1 40 40 ILE CG2 C 13 16.815 0.300 . 1 . . . . 43 I CG2 . 17238 1 470 . 1 1 40 40 ILE N N 15 126.828 0.300 . 1 . . . . 43 I N . 17238 1 471 . 1 1 41 41 ASN H H 1 7.891 0.020 . 1 . . . . 44 N HN . 17238 1 472 . 1 1 41 41 ASN HA H 1 4.483 0.020 . 1 . . . . 44 N HA . 17238 1 473 . 1 1 41 41 ASN HB2 H 1 2.807 0.020 . 2 . . . . 44 N QB . 17238 1 474 . 1 1 41 41 ASN HB3 H 1 2.807 0.020 . 2 . . . . 44 N QB . 17238 1 475 . 1 1 41 41 ASN HD21 H 1 7.011 0.020 . 2 . . . . 44 N HD21 . 17238 1 476 . 1 1 41 41 ASN HD22 H 1 7.534 0.020 . 2 . . . . 44 N HD22 . 17238 1 477 . 1 1 41 41 ASN CA C 13 56.884 0.300 . 1 . . . . 44 N CA . 17238 1 478 . 1 1 41 41 ASN CB C 13 37.950 0.300 . 1 . . . . 44 N CB . 17238 1 479 . 1 1 41 41 ASN N N 15 118.348 0.300 . 1 . . . . 44 N N . 17238 1 480 . 1 1 41 41 ASN ND2 N 15 112.480 0.300 . 1 . . . . 44 N ND2 . 17238 1 481 . 1 1 42 42 TYR H H 1 8.081 0.020 . 1 . . . . 45 Y HN . 17238 1 482 . 1 1 42 42 TYR HA H 1 4.568 0.020 . 1 . . . . 45 Y HA . 17238 1 483 . 1 1 42 42 TYR HB2 H 1 3.440 0.020 . 2 . . . . 45 Y HB2 . 17238 1 484 . 1 1 42 42 TYR HB3 H 1 3.180 0.020 . 2 . . . . 45 Y HB3 . 17238 1 485 . 1 1 42 42 TYR HD1 H 1 7.141 0.020 . 3 . . . . 45 Y QD . 17238 1 486 . 1 1 42 42 TYR HD2 H 1 7.141 0.020 . 3 . . . . 45 Y QD . 17238 1 487 . 1 1 42 42 TYR HE1 H 1 6.904 0.020 . 3 . . . . 45 Y QE . 17238 1 488 . 1 1 42 42 TYR HE2 H 1 6.904 0.020 . 3 . . . . 45 Y QE . 17238 1 489 . 1 1 42 42 TYR CA C 13 58.384 0.300 . 1 . . . . 45 Y CA . 17238 1 490 . 1 1 42 42 TYR CB C 13 36.619 0.300 . 1 . . . . 45 Y CB . 17238 1 491 . 1 1 42 42 TYR CD1 C 13 131.569 0.300 . 3 . . . . 45 Y CD1 . 17238 1 492 . 1 1 42 42 TYR CE1 C 13 118.436 0.300 . 3 . . . . 45 Y CE1 . 17238 1 493 . 1 1 42 42 TYR N N 15 119.502 0.300 . 1 . . . . 45 Y N . 17238 1 494 . 1 1 43 43 ALA H H 1 8.694 0.020 . 1 . . . . 46 A HN . 17238 1 495 . 1 1 43 43 ALA HA H 1 4.387 0.020 . 1 . . . . 46 A HA . 17238 1 496 . 1 1 43 43 ALA HB1 H 1 1.338 0.020 . 1 . . . . 46 A QB . 17238 1 497 . 1 1 43 43 ALA HB2 H 1 1.338 0.020 . 1 . . . . 46 A QB . 17238 1 498 . 1 1 43 43 ALA HB3 H 1 1.338 0.020 . 1 . . . . 46 A QB . 17238 1 499 . 1 1 43 43 ALA CA C 13 55.379 0.300 . 1 . . . . 46 A CA . 17238 1 500 . 1 1 43 43 ALA CB C 13 19.286 0.300 . 1 . . . . 46 A CB . 17238 1 501 . 1 1 43 43 ALA N N 15 122.417 0.300 . 1 . . . . 46 A N . 17238 1 502 . 1 1 44 44 LEU H H 1 8.787 0.020 . 1 . . . . 47 L HN . 17238 1 503 . 1 1 44 44 LEU HA H 1 3.899 0.020 . 1 . . . . 47 L HA . 17238 1 504 . 1 1 44 44 LEU HB2 H 1 2.014 0.020 . 2 . . . . 47 L HB2 . 17238 1 505 . 1 1 44 44 LEU HB3 H 1 1.479 0.020 . 2 . . . . 47 L HB3 . 17238 1 506 . 1 1 44 44 LEU HD11 H 1 0.305 0.020 . 2 . . . . 47 L QD1 . 17238 1 507 . 1 1 44 44 LEU HD12 H 1 0.305 0.020 . 2 . . . . 47 L QD1 . 17238 1 508 . 1 1 44 44 LEU HD13 H 1 0.305 0.020 . 2 . . . . 47 L QD1 . 17238 1 509 . 1 1 44 44 LEU HD21 H 1 0.800 0.020 . 2 . . . . 47 L QD2 . 17238 1 510 . 1 1 44 44 LEU HD22 H 1 0.800 0.020 . 2 . . . . 47 L QD2 . 17238 1 511 . 1 1 44 44 LEU HD23 H 1 0.800 0.020 . 2 . . . . 47 L QD2 . 17238 1 512 . 1 1 44 44 LEU HG H 1 1.817 0.020 . 1 . . . . 47 L HG . 17238 1 513 . 1 1 44 44 LEU CA C 13 57.979 0.300 . 1 . . . . 47 L CA . 17238 1 514 . 1 1 44 44 LEU CB C 13 41.959 0.300 . 1 . . . . 47 L CB . 17238 1 515 . 1 1 44 44 LEU CD1 C 13 23.682 0.300 . 2 . . . . 47 L CD1 . 17238 1 516 . 1 1 44 44 LEU CD2 C 13 26.289 0.300 . 2 . . . . 47 L CD2 . 17238 1 517 . 1 1 44 44 LEU CG C 13 26.644 0.300 . 1 . . . . 47 L CG . 17238 1 518 . 1 1 44 44 LEU N N 15 119.850 0.300 . 1 . . . . 47 L N . 17238 1 519 . 1 1 45 45 ASN H H 1 7.717 0.020 . 1 . . . . 48 N HN . 17238 1 520 . 1 1 45 45 ASN HA H 1 4.490 0.020 . 1 . . . . 48 N HA . 17238 1 521 . 1 1 45 45 ASN HB2 H 1 2.961 0.020 . 2 . . . . 48 N HB2 . 17238 1 522 . 1 1 45 45 ASN HB3 H 1 2.930 0.020 . 2 . . . . 48 N HB3 . 17238 1 523 . 1 1 45 45 ASN HD21 H 1 7.696 0.020 . 2 . . . . 48 N HD21 . 17238 1 524 . 1 1 45 45 ASN HD22 H 1 6.904 0.020 . 2 . . . . 48 N HD22 . 17238 1 525 . 1 1 45 45 ASN CA C 13 56.335 0.300 . 1 . . . . 48 N CA . 17238 1 526 . 1 1 45 45 ASN CB C 13 38.137 0.300 . 1 . . . . 48 N CB . 17238 1 527 . 1 1 45 45 ASN N N 15 116.717 0.300 . 1 . . . . 48 N N . 17238 1 528 . 1 1 45 45 ASN ND2 N 15 111.273 0.300 . 1 . . . . 48 N ND2 . 17238 1 529 . 1 1 46 46 ASP H H 1 7.843 0.020 . 1 . . . . 49 D HN . 17238 1 530 . 1 1 46 46 ASP HA H 1 4.480 0.020 . 1 . . . . 49 D HA . 17238 1 531 . 1 1 46 46 ASP HB2 H 1 3.310 0.020 . 2 . . . . 49 D HB2 . 17238 1 532 . 1 1 46 46 ASP HB3 H 1 3.071 0.020 . 2 . . . . 49 D HB3 . 17238 1 533 . 1 1 46 46 ASP CA C 13 56.543 0.300 . 1 . . . . 49 D CA . 17238 1 534 . 1 1 46 46 ASP CB C 13 41.908 0.300 . 1 . . . . 49 D CB . 17238 1 535 . 1 1 46 46 ASP N N 15 119.485 0.300 . 1 . . . . 49 D N . 17238 1 536 . 1 1 47 47 TYR H H 1 8.351 0.020 . 1 . . . . 50 Y HN . 17238 1 537 . 1 1 47 47 TYR HA H 1 3.387 0.020 . 1 . . . . 50 Y HA . 17238 1 538 . 1 1 47 47 TYR HB2 H 1 2.745 0.020 . 2 . . . . 50 Y HB2 . 17238 1 539 . 1 1 47 47 TYR HB3 H 1 2.337 0.020 . 2 . . . . 50 Y HB3 . 17238 1 540 . 1 1 47 47 TYR HD1 H 1 5.810 0.020 . 3 . . . . 50 Y QD . 17238 1 541 . 1 1 47 47 TYR HD2 H 1 5.810 0.020 . 3 . . . . 50 Y QD . 17238 1 542 . 1 1 47 47 TYR HE1 H 1 6.429 0.020 . 3 . . . . 50 Y QE . 17238 1 543 . 1 1 47 47 TYR HE2 H 1 6.429 0.020 . 3 . . . . 50 Y QE . 17238 1 544 . 1 1 47 47 TYR CA C 13 61.848 0.300 . 1 . . . . 50 Y CA . 17238 1 545 . 1 1 47 47 TYR CB C 13 38.982 0.300 . 1 . . . . 50 Y CB . 17238 1 546 . 1 1 47 47 TYR CD1 C 13 132.938 0.300 . 3 . . . . 50 Y CD1 . 17238 1 547 . 1 1 47 47 TYR CE1 C 13 117.501 0.300 . 3 . . . . 50 Y CE1 . 17238 1 548 . 1 1 47 47 TYR N N 15 119.915 0.300 . 1 . . . . 50 Y N . 17238 1 549 . 1 1 48 48 TYR H H 1 8.508 0.020 . 1 . . . . 51 Y HN . 17238 1 550 . 1 1 48 48 TYR HA H 1 4.272 0.020 . 1 . . . . 51 Y HA . 17238 1 551 . 1 1 48 48 TYR HB2 H 1 3.231 0.020 . 2 . . . . 51 Y HB2 . 17238 1 552 . 1 1 48 48 TYR HB3 H 1 2.885 0.020 . 2 . . . . 51 Y HB3 . 17238 1 553 . 1 1 48 48 TYR HD1 H 1 7.239 0.020 . 3 . . . . 51 Y QD . 17238 1 554 . 1 1 48 48 TYR HD2 H 1 7.239 0.020 . 3 . . . . 51 Y QD . 17238 1 555 . 1 1 48 48 TYR HE1 H 1 6.763 0.020 . 3 . . . . 51 Y QE . 17238 1 556 . 1 1 48 48 TYR HE2 H 1 6.763 0.020 . 3 . . . . 51 Y QE . 17238 1 557 . 1 1 48 48 TYR CA C 13 60.107 0.300 . 1 . . . . 51 Y CA . 17238 1 558 . 1 1 48 48 TYR CB C 13 37.490 0.300 . 1 . . . . 51 Y CB . 17238 1 559 . 1 1 48 48 TYR CD1 C 13 133.167 0.300 . 3 . . . . 51 Y CD1 . 17238 1 560 . 1 1 48 48 TYR CE1 C 13 117.755 0.300 . 3 . . . . 51 Y CE1 . 17238 1 561 . 1 1 48 48 TYR N N 15 115.513 0.300 . 1 . . . . 51 Y N . 17238 1 562 . 1 1 49 49 ASP H H 1 7.886 0.020 . 1 . . . . 52 D HN . 17238 1 563 . 1 1 49 49 ASP HA H 1 4.570 0.020 . 1 . . . . 52 D HA . 17238 1 564 . 1 1 49 49 ASP HB2 H 1 2.956 0.020 . 2 . . . . 52 D HB2 . 17238 1 565 . 1 1 49 49 ASP HB3 H 1 2.907 0.020 . 2 . . . . 52 D HB3 . 17238 1 566 . 1 1 49 49 ASP CA C 13 55.917 0.300 . 1 . . . . 52 D CA . 17238 1 567 . 1 1 49 49 ASP CB C 13 41.566 0.300 . 1 . . . . 52 D CB . 17238 1 568 . 1 1 49 49 ASP N N 15 119.289 0.300 . 1 . . . . 52 D N . 17238 1 569 . 1 1 50 50 LYS H H 1 8.085 0.020 . 1 . . . . 53 K HN . 17238 1 570 . 1 1 50 50 LYS HA H 1 4.329 0.020 . 1 . . . . 53 K HA . 17238 1 571 . 1 1 50 50 LYS HB2 H 1 1.952 0.020 . 2 . . . . 53 K HB2 . 17238 1 572 . 1 1 50 50 LYS HB3 H 1 1.871 0.020 . 2 . . . . 53 K HB3 . 17238 1 573 . 1 1 50 50 LYS HD2 H 1 1.646 0.020 . 2 . . . . 53 K QD . 17238 1 574 . 1 1 50 50 LYS HD3 H 1 1.646 0.020 . 2 . . . . 53 K QD . 17238 1 575 . 1 1 50 50 LYS HE2 H 1 2.974 0.020 . 2 . . . . 53 K QE . 17238 1 576 . 1 1 50 50 LYS HE3 H 1 2.974 0.020 . 2 . . . . 53 K QE . 17238 1 577 . 1 1 50 50 LYS HG2 H 1 1.626 0.020 . 2 . . . . 53 K HG2 . 17238 1 578 . 1 1 50 50 LYS HG3 H 1 1.499 0.020 . 2 . . . . 53 K HG3 . 17238 1 579 . 1 1 50 50 LYS CA C 13 56.308 0.300 . 1 . . . . 53 K CA . 17238 1 580 . 1 1 50 50 LYS CB C 13 33.478 0.300 . 1 . . . . 53 K CB . 17238 1 581 . 1 1 50 50 LYS CD C 13 28.205 0.300 . 1 . . . . 53 K CD . 17238 1 582 . 1 1 50 50 LYS CE C 13 42.398 0.300 . 1 . . . . 53 K CE . 17238 1 583 . 1 1 50 50 LYS CG C 13 24.618 0.300 . 1 . . . . 53 K CG . 17238 1 584 . 1 1 50 50 LYS N N 15 116.503 0.300 . 1 . . . . 53 K N . 17238 1 585 . 1 1 51 51 GLU H H 1 8.376 0.020 . 1 . . . . 54 E HN . 17238 1 586 . 1 1 51 51 GLU HA H 1 4.243 0.020 . 1 . . . . 54 E HA . 17238 1 587 . 1 1 51 51 GLU HB2 H 1 1.852 0.020 . 2 . . . . 54 E HB2 . 17238 1 588 . 1 1 51 51 GLU HB3 H 1 1.549 0.020 . 2 . . . . 54 E HB3 . 17238 1 589 . 1 1 51 51 GLU HG2 H 1 2.110 0.020 . 2 . . . . 54 E HG2 . 17238 1 590 . 1 1 51 51 GLU HG3 H 1 2.033 0.020 . 2 . . . . 54 E HG3 . 17238 1 591 . 1 1 51 51 GLU CA C 13 56.433 0.300 . 1 . . . . 54 E CA . 17238 1 592 . 1 1 51 51 GLU CB C 13 29.288 0.300 . 1 . . . . 54 E CB . 17238 1 593 . 1 1 51 51 GLU CG C 13 35.494 0.300 . 1 . . . . 54 E CG . 17238 1 594 . 1 1 51 51 GLU N N 15 119.235 0.300 . 1 . . . . 54 E N . 17238 1 595 . 1 1 52 52 ILE H H 1 7.810 0.020 . 1 . . . . 55 I HN . 17238 1 596 . 1 1 52 52 ILE HA H 1 4.133 0.020 . 1 . . . . 55 I HA . 17238 1 597 . 1 1 52 52 ILE HB H 1 1.939 0.020 . 1 . . . . 55 I HB . 17238 1 598 . 1 1 52 52 ILE HD11 H 1 0.832 0.020 . 1 . . . . 55 I QD1 . 17238 1 599 . 1 1 52 52 ILE HD12 H 1 0.832 0.020 . 1 . . . . 55 I QD1 . 17238 1 600 . 1 1 52 52 ILE HD13 H 1 0.832 0.020 . 1 . . . . 55 I QD1 . 17238 1 601 . 1 1 52 52 ILE HG12 H 1 1.445 0.020 . 1 . . . . 55 I HG12 . 17238 1 602 . 1 1 52 52 ILE HG13 H 1 1.176 0.020 . 1 . . . . 55 I HG13 . 17238 1 603 . 1 1 52 52 ILE HG21 H 1 0.898 0.020 . 1 . . . . 55 I QG2 . 17238 1 604 . 1 1 52 52 ILE HG22 H 1 0.898 0.020 . 1 . . . . 55 I QG2 . 17238 1 605 . 1 1 52 52 ILE HG23 H 1 0.898 0.020 . 1 . . . . 55 I QG2 . 17238 1 606 . 1 1 52 52 ILE CA C 13 61.350 0.300 . 1 . . . . 55 I CA . 17238 1 607 . 1 1 52 52 ILE CB C 13 38.304 0.300 . 1 . . . . 55 I CB . 17238 1 608 . 1 1 52 52 ILE CD1 C 13 12.605 0.300 . 1 . . . . 55 I CD1 . 17238 1 609 . 1 1 52 52 ILE CG1 C 13 27.412 0.300 . 1 . . . . 55 I CG1 . 17238 1 610 . 1 1 52 52 ILE CG2 C 13 17.589 0.300 . 1 . . . . 55 I CG2 . 17238 1 611 . 1 1 52 52 ILE N N 15 120.152 0.300 . 1 . . . . 55 I N . 17238 1 612 . 1 1 53 53 GLY H H 1 8.364 0.020 . 1 . . . . 56 G HN . 17238 1 613 . 1 1 53 53 GLY HA2 H 1 3.961 0.020 . 2 . . . . 56 G QA . 17238 1 614 . 1 1 53 53 GLY HA3 H 1 3.961 0.020 . 2 . . . . 56 G QA . 17238 1 615 . 1 1 53 53 GLY CA C 13 45.287 0.300 . 1 . . . . 56 G CA . 17238 1 616 . 1 1 53 53 GLY N N 15 111.416 0.300 . 1 . . . . 56 G N . 17238 1 617 . 1 1 54 54 THR H H 1 7.894 0.020 . 1 . . . . 57 T HN . 17238 1 618 . 1 1 54 54 THR HA H 1 4.288 0.020 . 1 . . . . 57 T HA . 17238 1 619 . 1 1 54 54 THR HB H 1 4.119 0.020 . 1 . . . . 57 T HB . 17238 1 620 . 1 1 54 54 THR HG21 H 1 1.099 0.020 . 1 . . . . 57 T QG2 . 17238 1 621 . 1 1 54 54 THR HG22 H 1 1.099 0.020 . 1 . . . . 57 T QG2 . 17238 1 622 . 1 1 54 54 THR HG23 H 1 1.099 0.020 . 1 . . . . 57 T QG2 . 17238 1 623 . 1 1 54 54 THR CA C 13 61.731 0.300 . 1 . . . . 57 T CA . 17238 1 624 . 1 1 54 54 THR CB C 13 69.817 0.300 . 1 . . . . 57 T CB . 17238 1 625 . 1 1 54 54 THR CG2 C 13 21.487 0.300 . 1 . . . . 57 T CG2 . 17238 1 626 . 1 1 54 54 THR N N 15 113.192 0.300 . 1 . . . . 57 T N . 17238 1 627 . 1 1 55 55 PHE H H 1 8.328 0.020 . 1 . . . . 58 F HN . 17238 1 628 . 1 1 55 55 PHE HA H 1 4.719 0.020 . 1 . . . . 58 F HA . 17238 1 629 . 1 1 55 55 PHE HB2 H 1 3.152 0.020 . 2 . . . . 58 F HB2 . 17238 1 630 . 1 1 55 55 PHE HB3 H 1 3.018 0.020 . 2 . . . . 58 F HB3 . 17238 1 631 . 1 1 55 55 PHE HD1 H 1 7.225 0.020 . 3 . . . . 58 F QD . 17238 1 632 . 1 1 55 55 PHE HD2 H 1 7.225 0.020 . 3 . . . . 58 F QD . 17238 1 633 . 1 1 55 55 PHE HE1 H 1 7.281 0.020 . 3 . . . . 58 F QE . 17238 1 634 . 1 1 55 55 PHE HE2 H 1 7.281 0.020 . 3 . . . . 58 F QE . 17238 1 635 . 1 1 55 55 PHE HZ H 1 7.193 0.020 . 1 . . . . 58 F HZ . 17238 1 636 . 1 1 55 55 PHE CA C 13 57.617 0.300 . 1 . . . . 58 F CA . 17238 1 637 . 1 1 55 55 PHE CB C 13 39.647 0.300 . 1 . . . . 58 F CB . 17238 1 638 . 1 1 55 55 PHE CD1 C 13 131.917 0.300 . 3 . . . . 58 F CD1 . 17238 1 639 . 1 1 55 55 PHE CE1 C 13 131.657 0.300 . 3 . . . . 58 F CE1 . 17238 1 640 . 1 1 55 55 PHE CZ C 13 127.173 0.300 . 1 . . . . 58 F CZ . 17238 1 641 . 1 1 55 55 PHE N N 15 122.537 0.300 . 1 . . . . 58 F N . 17238 1 642 . 1 1 56 56 THR H H 1 8.095 0.020 . 1 . . . . 59 T HN . 17238 1 643 . 1 1 56 56 THR HA H 1 4.345 0.020 . 1 . . . . 59 T HA . 17238 1 644 . 1 1 56 56 THR HB H 1 4.189 0.020 . 1 . . . . 59 T HB . 17238 1 645 . 1 1 56 56 THR HG21 H 1 1.151 0.020 . 1 . . . . 59 T QG2 . 17238 1 646 . 1 1 56 56 THR HG22 H 1 1.151 0.020 . 1 . . . . 59 T QG2 . 17238 1 647 . 1 1 56 56 THR HG23 H 1 1.151 0.020 . 1 . . . . 59 T QG2 . 17238 1 648 . 1 1 56 56 THR CA C 13 61.373 0.300 . 1 . . . . 59 T CA . 17238 1 649 . 1 1 56 56 THR CB C 13 69.833 0.300 . 1 . . . . 59 T CB . 17238 1 650 . 1 1 56 56 THR CG2 C 13 21.349 0.300 . 1 . . . . 59 T CG2 . 17238 1 651 . 1 1 56 56 THR N N 15 115.801 0.300 . 1 . . . . 59 T N . 17238 1 652 . 1 1 57 57 ASP H H 1 8.249 0.020 . 1 . . . . 60 D HN . 17238 1 653 . 1 1 57 57 ASP HA H 1 4.613 0.020 . 1 . . . . 60 D HA . 17238 1 654 . 1 1 57 57 ASP HB2 H 1 2.708 0.020 . 2 . . . . 60 D HB2 . 17238 1 655 . 1 1 57 57 ASP HB3 H 1 2.600 0.020 . 2 . . . . 60 D HB3 . 17238 1 656 . 1 1 57 57 ASP CA C 13 54.220 0.300 . 1 . . . . 60 D CA . 17238 1 657 . 1 1 57 57 ASP CB C 13 41.204 0.300 . 1 . . . . 60 D CB . 17238 1 658 . 1 1 57 57 ASP N N 15 122.462 0.300 . 1 . . . . 60 D N . 17238 1 659 . 1 1 58 58 GLU H H 1 8.301 0.020 . 1 . . . . 61 E HN . 17238 1 660 . 1 1 58 58 GLU HA H 1 4.320 0.020 . 1 . . . . 61 E HA . 17238 1 661 . 1 1 58 58 GLU HB2 H 1 2.062 0.020 . 2 . . . . 61 E HB2 . 17238 1 662 . 1 1 58 58 GLU HB3 H 1 1.916 0.020 . 2 . . . . 61 E HB3 . 17238 1 663 . 1 1 58 58 GLU HG2 H 1 2.296 0.020 . 2 . . . . 61 E HG2 . 17238 1 664 . 1 1 58 58 GLU HG3 H 1 2.235 0.020 . 2 . . . . 61 E HG3 . 17238 1 665 . 1 1 58 58 GLU CA C 13 56.569 0.300 . 1 . . . . 61 E CA . 17238 1 666 . 1 1 58 58 GLU CB C 13 30.342 0.300 . 1 . . . . 61 E CB . 17238 1 667 . 1 1 58 58 GLU CG C 13 36.099 0.300 . 1 . . . . 61 E CG . 17238 1 668 . 1 1 58 58 GLU N N 15 121.309 0.300 . 1 . . . . 61 E N . 17238 1 669 . 1 1 59 59 VAL H H 1 7.763 0.020 . 1 . . . . 62 V HN . 17238 1 670 . 1 1 59 59 VAL HA H 1 4.030 0.020 . 1 . . . . 62 V HA . 17238 1 671 . 1 1 59 59 VAL HB H 1 2.075 0.020 . 1 . . . . 62 V HB . 17238 1 672 . 1 1 59 59 VAL HG11 H 1 0.891 0.020 . 2 . . . . 62 V QG1 . 17238 1 673 . 1 1 59 59 VAL HG12 H 1 0.891 0.020 . 2 . . . . 62 V QG1 . 17238 1 674 . 1 1 59 59 VAL HG13 H 1 0.891 0.020 . 2 . . . . 62 V QG1 . 17238 1 675 . 1 1 59 59 VAL HG21 H 1 0.874 0.020 . 2 . . . . 62 V QG2 . 17238 1 676 . 1 1 59 59 VAL HG22 H 1 0.874 0.020 . 2 . . . . 62 V QG2 . 17238 1 677 . 1 1 59 59 VAL HG23 H 1 0.874 0.020 . 2 . . . . 62 V QG2 . 17238 1 678 . 1 1 59 59 VAL CA C 13 63.527 0.300 . 1 . . . . 62 V CA . 17238 1 679 . 1 1 59 59 VAL CB C 13 33.167 0.300 . 1 . . . . 62 V CB . 17238 1 680 . 1 1 59 59 VAL CG1 C 13 21.603 0.300 . 2 . . . . 62 V CG1 . 17238 1 681 . 1 1 59 59 VAL CG2 C 13 20.126 0.300 . 2 . . . . 62 V CG2 . 17238 1 682 . 1 1 59 59 VAL N N 15 124.940 0.300 . 1 . . . . 62 V N . 17238 1 stop_ save_