data_16618 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16618 _Entry.Title ; NMR structure of the J-domain (residues 2-72) in the Escherichia coli CbpA ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2009-11-25 _Entry.Accession_date 2009-11-25 _Entry.Last_release_date 2010-05-05 _Entry.Original_release_date 2010-05-05 _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 Irena Ekiel . . . 16618 2 Naghmeh Sarri-Sarraf . . . 16618 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' . 16618 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'CbpA-J domain' . 16618 'NMR strucure' . 16618 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 16618 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 331 16618 '15N chemical shifts' 70 16618 '1H chemical shifts' 484 16618 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 . . 2010-05-05 2009-11-25 original author . 16618 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 16618 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 20226195 _Citation.Full_citation . _Citation.Title 'Structural basis of the regulation of the CbpA co-chaperone by its specific modulator CbpM.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full 'Journal of molecular biology' _Citation.Journal_volume 398 _Citation.Journal_issue 1 _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 111 _Citation.Page_last 121 _Citation.Year 2010 _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 Naghmeh Sarraf . S. . 16618 1 2 Jason Baardsnes . . . 16618 1 3 Jing Cheng . . . 16618 1 4 Maureen Cygler . . . 16618 1 5 Miroslaw Ekiel . . . 16618 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16618 _Assembly.ID 1 _Assembly.Name 'J-domain of CbpA' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'J-domain of CbpA' 1 $entity A . yes native no no . . . 16618 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 16618 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'J-domain of CbpA' _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 ; GSELKDYYAIMGVKPTDDLK TIKTAYRRLARKYHPDVSKE PDAEARFKEVAEAWEVLSDE QRRAEYDQMWQHR ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'GS at the beginning of the sequence is the cloning artifact.' _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 73 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 8720.918 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 2KQX . "Nmr Structure Of The J-Domain (Residues 2-72) In The Escherichia Coli Cbpa" . . . . . 100.00 73 100.00 100.00 9.87e-45 . . . . 16618 1 2 no PDB 3UCS . "Crystal Structure Of The Complex Between Cbpa J-domain And Cbpm" . . . . . 100.00 74 100.00 100.00 6.15e-45 . . . . 16618 1 3 no DBJ BAA03950 . "CbpA [Escherichia coli]" . . . . . 97.26 297 100.00 100.00 1.31e-41 . . . . 16618 1 4 no DBJ BAA36142 . "curved DNA-binding protein, DnaJ homologue that functions as a co-chaperone of DnaK [Escherichia coli str. K12 substr. W3110]" . . . . . 97.26 306 100.00 100.00 2.17e-41 . . . . 16618 1 5 no DBJ BAB34578 . "curved DNA-binding protein [Escherichia coli O157:H7 str. Sakai]" . . . . . 97.26 306 100.00 100.00 1.97e-41 . . . . 16618 1 6 no DBJ BAG76586 . "curved DNA-binding protein [Escherichia coli SE11]" . . . . . 97.26 306 100.00 100.00 2.29e-41 . . . . 16618 1 7 no DBJ BAI24855 . "curved DNA-binding protein CbpA [Escherichia coli O26:H11 str. 11368]" . . . . . 97.26 306 100.00 100.00 2.20e-41 . . . . 16618 1 8 no EMBL CAD08237 . "curved DNA-binding protein [Salmonella enterica subsp. enterica serovar Typhi str. CT18]" . . . . . 97.26 306 98.59 100.00 9.22e-41 . . . . 16618 1 9 no EMBL CAP75502 . "Curved DNA-binding protein [Escherichia coli LF82]" . . . . . 97.26 306 100.00 100.00 2.06e-41 . . . . 16618 1 10 no EMBL CAQ31527 . "CbpA monomer, subunit of chaperone with DnaK; curved DNA-binding protein [Escherichia coli BL21(DE3)]" . . . . . 97.26 306 100.00 100.00 2.17e-41 . . . . 16618 1 11 no EMBL CAQ88675 . "curved DNA-binding protein, DnaJ homologue that functions as a co-chaperone of DnaK [Escherichia fergusonii ATCC 35469]" . . . . . 97.26 306 100.00 100.00 2.32e-41 . . . . 16618 1 12 no EMBL CAQ97907 . "curved DNA-binding protein, DnaJ homologue that functions as a co-chaperone of DnaK [Escherichia coli IAI1]" . . . . . 97.26 306 100.00 100.00 2.29e-41 . . . . 16618 1 13 no GB AAC45599 . "curved DNA-binding protein, partial [Salmonella enterica subsp. enterica serovar Typhimurium]" . . . . . 97.26 214 98.59 100.00 1.07e-41 . . . . 16618 1 14 no GB AAC74085 . "DnaK co-chaperone; curved DNA-binding protein [Escherichia coli str. K-12 substr. MG1655]" . . . . . 97.26 306 100.00 100.00 2.17e-41 . . . . 16618 1 15 no GB AAG55547 . "curved DNA-binding protein; functions closely related to DnaJ [Escherichia coli O157:H7 str. EDL933]" . . . . . 97.26 306 100.00 100.00 1.97e-41 . . . . 16618 1 16 no GB AAL20044 . "curved DNA-binding protein [Salmonella enterica subsp. enterica serovar Typhimurium str. LT2]" . . . . . 97.26 306 98.59 100.00 9.22e-41 . . . . 16618 1 17 no GB AAN42630 . "curved DNA-binding protein [Shigella flexneri 2a str. 301]" . . . . . 97.26 306 100.00 100.00 2.17e-41 . . . . 16618 1 18 no PIR AB0632 . "curved DNA-binding protein [imported] - Salmonella enterica subsp. enterica serovar Typhi (strain CT18)" . . . . . 97.26 306 98.59 100.00 9.22e-41 . . . . 16618 1 19 no REF NP_309182 . "curved DNA-binding protein CbpA [Escherichia coli O157:H7 str. Sakai]" . . . . . 97.26 306 100.00 100.00 1.97e-41 . . . . 16618 1 20 no REF NP_415520 . "DnaK co-chaperone; curved DNA-binding protein [Escherichia coli str. K-12 substr. MG1655]" . . . . . 97.26 306 100.00 100.00 2.17e-41 . . . . 16618 1 21 no REF NP_455607 . "curved DNA-binding protein [Salmonella enterica subsp. enterica serovar Typhi str. CT18]" . . . . . 97.26 306 98.59 100.00 9.22e-41 . . . . 16618 1 22 no REF NP_460085 . "curved DNA-binding protein CbpA [Salmonella enterica subsp. enterica serovar Typhimurium str. LT2]" . . . . . 97.26 306 98.59 100.00 9.22e-41 . . . . 16618 1 23 no REF NP_706923 . "curved DNA-binding protein CbpA [Shigella flexneri 2a str. 301]" . . . . . 97.26 306 100.00 100.00 2.17e-41 . . . . 16618 1 24 no SP A1A9Q7 . "RecName: Full=Curved DNA-binding protein" . . . . . 97.26 306 100.00 100.00 2.06e-41 . . . . 16618 1 25 no SP A7ZKA5 . "RecName: Full=Curved DNA-binding protein" . . . . . 97.26 306 100.00 100.00 2.29e-41 . . . . 16618 1 26 no SP A7ZYV2 . "RecName: Full=Curved DNA-binding protein" . . . . . 97.26 306 100.00 100.00 2.17e-41 . . . . 16618 1 27 no SP A8AI78 . "RecName: Full=Curved DNA-binding protein" . . . . . 97.26 306 98.59 100.00 6.29e-41 . . . . 16618 1 28 no SP A9MH53 . "RecName: Full=Curved DNA-binding protein" . . . . . 97.26 306 98.59 100.00 9.42e-41 . . . . 16618 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 . 16618 1 2 . SER . 16618 1 3 . GLU . 16618 1 4 . LEU . 16618 1 5 . LYS . 16618 1 6 . ASP . 16618 1 7 . TYR . 16618 1 8 . TYR . 16618 1 9 . ALA . 16618 1 10 . ILE . 16618 1 11 . MET . 16618 1 12 . GLY . 16618 1 13 . VAL . 16618 1 14 . LYS . 16618 1 15 . PRO . 16618 1 16 . THR . 16618 1 17 . ASP . 16618 1 18 . ASP . 16618 1 19 . LEU . 16618 1 20 . LYS . 16618 1 21 . THR . 16618 1 22 . ILE . 16618 1 23 . LYS . 16618 1 24 . THR . 16618 1 25 . ALA . 16618 1 26 . TYR . 16618 1 27 . ARG . 16618 1 28 . ARG . 16618 1 29 . LEU . 16618 1 30 . ALA . 16618 1 31 . ARG . 16618 1 32 . LYS . 16618 1 33 . TYR . 16618 1 34 . HIS . 16618 1 35 . PRO . 16618 1 36 . ASP . 16618 1 37 . VAL . 16618 1 38 . SER . 16618 1 39 . LYS . 16618 1 40 . GLU . 16618 1 41 . PRO . 16618 1 42 . ASP . 16618 1 43 . ALA . 16618 1 44 . GLU . 16618 1 45 . ALA . 16618 1 46 . ARG . 16618 1 47 . PHE . 16618 1 48 . LYS . 16618 1 49 . GLU . 16618 1 50 . VAL . 16618 1 51 . ALA . 16618 1 52 . GLU . 16618 1 53 . ALA . 16618 1 54 . TRP . 16618 1 55 . GLU . 16618 1 56 . VAL . 16618 1 57 . LEU . 16618 1 58 . SER . 16618 1 59 . ASP . 16618 1 60 . GLU . 16618 1 61 . GLN . 16618 1 62 . ARG . 16618 1 63 . ARG . 16618 1 64 . ALA . 16618 1 65 . GLU . 16618 1 66 . TYR . 16618 1 67 . ASP . 16618 1 68 . GLN . 16618 1 69 . MET . 16618 1 70 . TRP . 16618 1 71 . GLN . 16618 1 72 . HIS . 16618 1 73 . ARG . 16618 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 16618 1 . SER 2 2 16618 1 . GLU 3 3 16618 1 . LEU 4 4 16618 1 . LYS 5 5 16618 1 . ASP 6 6 16618 1 . TYR 7 7 16618 1 . TYR 8 8 16618 1 . ALA 9 9 16618 1 . ILE 10 10 16618 1 . MET 11 11 16618 1 . GLY 12 12 16618 1 . VAL 13 13 16618 1 . LYS 14 14 16618 1 . PRO 15 15 16618 1 . THR 16 16 16618 1 . ASP 17 17 16618 1 . ASP 18 18 16618 1 . LEU 19 19 16618 1 . LYS 20 20 16618 1 . THR 21 21 16618 1 . ILE 22 22 16618 1 . LYS 23 23 16618 1 . THR 24 24 16618 1 . ALA 25 25 16618 1 . TYR 26 26 16618 1 . ARG 27 27 16618 1 . ARG 28 28 16618 1 . LEU 29 29 16618 1 . ALA 30 30 16618 1 . ARG 31 31 16618 1 . LYS 32 32 16618 1 . TYR 33 33 16618 1 . HIS 34 34 16618 1 . PRO 35 35 16618 1 . ASP 36 36 16618 1 . VAL 37 37 16618 1 . SER 38 38 16618 1 . LYS 39 39 16618 1 . GLU 40 40 16618 1 . PRO 41 41 16618 1 . ASP 42 42 16618 1 . ALA 43 43 16618 1 . GLU 44 44 16618 1 . ALA 45 45 16618 1 . ARG 46 46 16618 1 . PHE 47 47 16618 1 . LYS 48 48 16618 1 . GLU 49 49 16618 1 . VAL 50 50 16618 1 . ALA 51 51 16618 1 . GLU 52 52 16618 1 . ALA 53 53 16618 1 . TRP 54 54 16618 1 . GLU 55 55 16618 1 . VAL 56 56 16618 1 . LEU 57 57 16618 1 . SER 58 58 16618 1 . ASP 59 59 16618 1 . GLU 60 60 16618 1 . GLN 61 61 16618 1 . ARG 62 62 16618 1 . ARG 63 63 16618 1 . ALA 64 64 16618 1 . GLU 65 65 16618 1 . TYR 66 66 16618 1 . ASP 67 67 16618 1 . GLN 68 68 16618 1 . MET 69 69 16618 1 . TRP 70 70 16618 1 . GLN 71 71 16618 1 . HIS 72 72 16618 1 . ARG 73 73 16618 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 16618 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity . 562 organism . 'Escherichia coli' 'E. coli' . . Eubacteria . Escherichia coli K12 . . . . . . . . . . . . . . . . . . . . 16618 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 16618 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli K12 . . . . . . . . . . . . . . . pFO1 . . . 'A derivative of pET15b vecor (Novagen)' . . 16618 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 16618 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 'J-domain of CbpA' '[U-13C; U-15N]' . . 1 $entity . . 1 . . mM . . . . 16618 1 2 'sodium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 16618 1 3 'sodium chloride' 'natural abundance' . . . . . . 250 . . mM . . . . 16618 1 4 DTT 'natural abundance' . . . . . . 1 . . mM . . . . 16618 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 16618 _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' 300 . mM 16618 1 pH 6.8 . pH 16618 1 pressure 1 . atm 16618 1 temperature 300 . K 16618 1 stop_ save_ ############################ # Computer software used # ############################ save_xwinnmr _Software.Sf_category software _Software.Sf_framecode xwinnmr _Software.Entry_ID 16618 _Software.ID 1 _Software.Name xwinnmr _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 16618 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 16618 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 16618 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 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 16618 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 500 . . . 16618 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 16618 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16618 1 2 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16618 1 3 '3D 1H-13C NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16618 1 4 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16618 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 16618 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . . . . . 16618 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 16618 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 16618 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 16618 _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 ; Please note that the "GS" at the beginning of the sequence is a cloning artifact, and the chemical shifts in the attached file start from Ser (#1 in the file; #2 in sequence). ; _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H NOESY' . . . 16618 1 2 '3D 1H-15N NOESY' . . . 16618 1 3 '3D 1H-13C NOESY' . . . 16618 1 4 '2D 1H-1H NOESY' . . . 16618 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 HA H 1 4.509 0.000 . 1 . . . . 2 S HA . 16618 1 2 . 1 1 2 2 SER HB2 H 1 3.883 0.000 . 2 . . . . 2 S HB2 . 16618 1 3 . 1 1 2 2 SER HB3 H 1 3.853 0.000 . 2 . . . . 2 S HB3 . 16618 1 4 . 1 1 2 2 SER C C 13 170.470 0.000 . 1 . . . . 2 S C . 16618 1 5 . 1 1 2 2 SER CA C 13 58.312 0.000 . 1 . . . . 2 S CA . 16618 1 6 . 1 1 2 2 SER CB C 13 63.957 0.000 . 1 . . . . 2 S CB . 16618 1 7 . 1 1 3 3 GLU H H 1 8.642 0.000 . 1 . . . . 3 E H . 16618 1 8 . 1 1 3 3 GLU HA H 1 4.333 0.000 . 1 . . . . 3 E HA . 16618 1 9 . 1 1 3 3 GLU HB2 H 1 2.044 0.000 . 2 . . . . 3 E HB2 . 16618 1 10 . 1 1 3 3 GLU HB3 H 1 1.925 0.000 . 2 . . . . 3 E HB3 . 16618 1 11 . 1 1 3 3 GLU HG2 H 1 2.240 0.000 . 2 . . . . 3 E HG2 . 16618 1 12 . 1 1 3 3 GLU HG3 H 1 2.288 0.000 . 2 . . . . 3 E HG3 . 16618 1 13 . 1 1 3 3 GLU C C 13 172.189 0.000 . 1 . . . . 3 E C . 16618 1 14 . 1 1 3 3 GLU CA C 13 56.521 0.000 . 1 . . . . 3 E CA . 16618 1 15 . 1 1 3 3 GLU CB C 13 29.956 0.000 . 1 . . . . 3 E CB . 16618 1 16 . 1 1 3 3 GLU CG C 13 35.812 0.000 . 1 . . . . 3 E CG . 16618 1 17 . 1 1 3 3 GLU N N 15 123.873 0.000 . 1 . . . . 3 E N . 16618 1 18 . 1 1 4 4 LEU H H 1 8.272 0.000 . 1 . . . . 4 L H . 16618 1 19 . 1 1 4 4 LEU HA H 1 4.445 0.000 . 1 . . . . 4 L HA . 16618 1 20 . 1 1 4 4 LEU HB2 H 1 1.780 0.000 . 2 . . . . 4 L HB2 . 16618 1 21 . 1 1 4 4 LEU HB3 H 1 1.658 0.000 . 2 . . . . 4 L HB3 . 16618 1 22 . 1 1 4 4 LEU HD11 H 1 0.957 0.000 . 2 . . . . 4 L HD1 . 16618 1 23 . 1 1 4 4 LEU HD12 H 1 0.957 0.000 . 2 . . . . 4 L HD1 . 16618 1 24 . 1 1 4 4 LEU HD13 H 1 0.957 0.000 . 2 . . . . 4 L HD1 . 16618 1 25 . 1 1 4 4 LEU HD21 H 1 1.063 0.000 . 2 . . . . 4 L HD2 . 16618 1 26 . 1 1 4 4 LEU HD22 H 1 1.063 0.000 . 2 . . . . 4 L HD2 . 16618 1 27 . 1 1 4 4 LEU HD23 H 1 1.063 0.000 . 2 . . . . 4 L HD2 . 16618 1 28 . 1 1 4 4 LEU HG H 1 1.882 0.000 . 1 . . . . 4 L HG . 16618 1 29 . 1 1 4 4 LEU C C 13 172.965 0.000 . 1 . . . . 4 L C . 16618 1 30 . 1 1 4 4 LEU CA C 13 54.858 0.000 . 1 . . . . 4 L CA . 16618 1 31 . 1 1 4 4 LEU CB C 13 43.321 0.000 . 1 . . . . 4 L CB . 16618 1 32 . 1 1 4 4 LEU CD1 C 13 24.672 0.000 . 2 . . . . 4 L CD1 . 16618 1 33 . 1 1 4 4 LEU CD2 C 13 25.097 0.000 . 2 . . . . 4 L CD2 . 16618 1 34 . 1 1 4 4 LEU CG C 13 26.240 0.000 . 1 . . . . 4 L CG . 16618 1 35 . 1 1 4 4 LEU N N 15 125.143 0.000 . 1 . . . . 4 L N . 16618 1 36 . 1 1 5 5 LYS H H 1 8.217 0.000 . 1 . . . . 5 K H . 16618 1 37 . 1 1 5 5 LYS HA H 1 4.180 0.000 . 1 . . . . 5 K HA . 16618 1 38 . 1 1 5 5 LYS HB2 H 1 1.218 0.000 . 2 . . . . 5 K HB2 . 16618 1 39 . 1 1 5 5 LYS HB3 H 1 0.997 0.000 . 2 . . . . 5 K HB3 . 16618 1 40 . 1 1 5 5 LYS HD3 H 1 1.628 0.000 . 2 . . . . 5 K HD3 . 16618 1 41 . 1 1 5 5 LYS HE3 H 1 3.007 0.000 . 2 . . . . 5 K HE3 . 16618 1 42 . 1 1 5 5 LYS HG2 H 1 1.447 0.000 . 2 . . . . 5 K HG2 . 16618 1 43 . 1 1 5 5 LYS HG3 H 1 1.269 0.000 . 2 . . . . 5 K HG3 . 16618 1 44 . 1 1 5 5 LYS C C 13 171.196 0.000 . 1 . . . . 5 K C . 16618 1 45 . 1 1 5 5 LYS CA C 13 55.767 0.000 . 1 . . . . 5 K CA . 16618 1 46 . 1 1 5 5 LYS CB C 13 34.278 0.000 . 1 . . . . 5 K CB . 16618 1 47 . 1 1 5 5 LYS CE C 13 42.167 0.000 . 1 . . . . 5 K CE . 16618 1 48 . 1 1 5 5 LYS CG C 13 25.540 0.000 . 1 . . . . 5 K CG . 16618 1 49 . 1 1 5 5 LYS N N 15 125.074 0.000 . 1 . . . . 5 K N . 16618 1 50 . 1 1 6 6 ASP H H 1 8.562 0.000 . 1 . . . . 6 D H . 16618 1 51 . 1 1 6 6 ASP HA H 1 4.041 0.000 . 1 . . . . 6 D HA . 16618 1 52 . 1 1 6 6 ASP HB2 H 1 3.081 0.000 . 2 . . . . 6 D HB2 . 16618 1 53 . 1 1 6 6 ASP HB3 H 1 2.483 0.000 . 2 . . . . 6 D HB3 . 16618 1 54 . 1 1 6 6 ASP C C 13 172.093 0.000 . 1 . . . . 6 D C . 16618 1 55 . 1 1 6 6 ASP CA C 13 51.447 0.000 . 1 . . . . 6 D CA . 16618 1 56 . 1 1 6 6 ASP CB C 13 40.125 0.000 . 1 . . . . 6 D CB . 16618 1 57 . 1 1 6 6 ASP CG C 13 178.000 0.000 . 1 . . . . 6 D CG . 16618 1 58 . 1 1 6 6 ASP N N 15 121.590 0.000 . 1 . . . . 6 D N . 16618 1 59 . 1 1 7 7 TYR H H 1 7.522 0.000 . 1 . . . . 7 Y H . 16618 1 60 . 1 1 7 7 TYR HA H 1 4.189 0.000 . 1 . . . . 7 Y HA . 16618 1 61 . 1 1 7 7 TYR HB2 H 1 1.744 0.000 . 2 . . . . 7 Y HB2 . 16618 1 62 . 1 1 7 7 TYR HB3 H 1 3.000 0.000 . 2 . . . . 7 Y HB3 . 16618 1 63 . 1 1 7 7 TYR HD1 H 1 5.930 0.000 . 3 . . . . 7 Y HD . 16618 1 64 . 1 1 7 7 TYR HD2 H 1 5.930 0.000 . 3 . . . . 7 Y HD . 16618 1 65 . 1 1 7 7 TYR HE1 H 1 6.510 0.000 . 3 . . . . 7 Y HE . 16618 1 66 . 1 1 7 7 TYR HE2 H 1 6.510 0.000 . 3 . . . . 7 Y HE . 16618 1 67 . 1 1 7 7 TYR C C 13 173.570 0.000 . 1 . . . . 7 Y C . 16618 1 68 . 1 1 7 7 TYR CA C 13 58.806 0.000 . 1 . . . . 7 Y CA . 16618 1 69 . 1 1 7 7 TYR CB C 13 37.713 0.000 . 1 . . . . 7 Y CB . 16618 1 70 . 1 1 7 7 TYR CD1 C 13 130.715 0.000 . 3 . . . . 7 Y CD1 . 16618 1 71 . 1 1 7 7 TYR CE1 C 13 118.169 0.000 . 3 . . . . 7 Y CE1 . 16618 1 72 . 1 1 7 7 TYR CG C 13 130.000 0.000 . 1 . . . . 7 Y CG . 16618 1 73 . 1 1 7 7 TYR N N 15 122.065 0.000 . 1 . . . . 7 Y N . 16618 1 74 . 1 1 8 8 TYR H H 1 7.658 0.000 . 1 . . . . 8 Y H . 16618 1 75 . 1 1 8 8 TYR HA H 1 3.952 0.000 . 1 . . . . 8 Y HA . 16618 1 76 . 1 1 8 8 TYR HB2 H 1 2.986 0.000 . 2 . . . . 8 Y HB2 . 16618 1 77 . 1 1 8 8 TYR HB3 H 1 2.869 0.000 . 2 . . . . 8 Y HB3 . 16618 1 78 . 1 1 8 8 TYR HD1 H 1 6.870 0.000 . 3 . . . . 8 Y HD . 16618 1 79 . 1 1 8 8 TYR HD2 H 1 6.870 0.000 . 3 . . . . 8 Y HD . 16618 1 80 . 1 1 8 8 TYR HE1 H 1 6.725 0.000 . 3 . . . . 8 Y HE . 16618 1 81 . 1 1 8 8 TYR HE2 H 1 6.725 0.000 . 3 . . . . 8 Y HE . 16618 1 82 . 1 1 8 8 TYR C C 13 174.030 0.000 . 1 . . . . 8 Y C . 16618 1 83 . 1 1 8 8 TYR CA C 13 62.125 0.000 . 1 . . . . 8 Y CA . 16618 1 84 . 1 1 8 8 TYR CB C 13 35.492 0.000 . 1 . . . . 8 Y CB . 16618 1 85 . 1 1 8 8 TYR CD1 C 13 132.649 0.000 . 3 . . . . 8 Y CD1 . 16618 1 86 . 1 1 8 8 TYR CE1 C 13 118.367 0.000 . 3 . . . . 8 Y CE1 . 16618 1 87 . 1 1 8 8 TYR CG C 13 130.000 0.000 . 1 . . . . 8 Y CG . 16618 1 88 . 1 1 8 8 TYR N N 15 117.432 0.000 . 1 . . . . 8 Y N . 16618 1 89 . 1 1 9 9 ALA H H 1 7.702 0.000 . 1 . . . . 9 A H . 16618 1 90 . 1 1 9 9 ALA HA H 1 4.202 0.000 . 1 . . . . 9 A HA . 16618 1 91 . 1 1 9 9 ALA HB1 H 1 1.427 0.000 . 1 . . . . 9 A HB . 16618 1 92 . 1 1 9 9 ALA HB2 H 1 1.427 0.000 . 1 . . . . 9 A HB . 16618 1 93 . 1 1 9 9 ALA HB3 H 1 1.427 0.000 . 1 . . . . 9 A HB . 16618 1 94 . 1 1 9 9 ALA C C 13 178.269 0.000 . 1 . . . . 9 A C . 16618 1 95 . 1 1 9 9 ALA CA C 13 54.502 0.000 . 1 . . . . 9 A CA . 16618 1 96 . 1 1 9 9 ALA CB C 13 18.130 0.000 . 1 . . . . 9 A CB . 16618 1 97 . 1 1 9 9 ALA N N 15 123.098 0.000 . 1 . . . . 9 A N . 16618 1 98 . 1 1 10 10 ILE H H 1 7.959 0.000 . 1 . . . . 10 I H . 16618 1 99 . 1 1 10 10 ILE HA H 1 3.650 0.000 . 1 . . . . 10 I HA . 16618 1 100 . 1 1 10 10 ILE HB H 1 1.825 0.000 . 1 . . . . 10 I HB . 16618 1 101 . 1 1 10 10 ILE HD11 H 1 0.819 0.000 . 1 . . . . 10 I HD1 . 16618 1 102 . 1 1 10 10 ILE HD12 H 1 0.819 0.000 . 1 . . . . 10 I HD1 . 16618 1 103 . 1 1 10 10 ILE HD13 H 1 0.819 0.000 . 1 . . . . 10 I HD1 . 16618 1 104 . 1 1 10 10 ILE HG12 H 1 1.104 0.000 . 2 . . . . 10 I HG12 . 16618 1 105 . 1 1 10 10 ILE HG21 H 1 0.829 0.000 . 1 . . . . 10 I HG2 . 16618 1 106 . 1 1 10 10 ILE HG22 H 1 0.829 0.000 . 1 . . . . 10 I HG2 . 16618 1 107 . 1 1 10 10 ILE HG23 H 1 0.829 0.000 . 1 . . . . 10 I HG2 . 16618 1 108 . 1 1 10 10 ILE C C 13 173.400 0.000 . 1 . . . . 10 I C . 16618 1 109 . 1 1 10 10 ILE CA C 13 65.075 0.000 . 1 . . . . 10 I CA . 16618 1 110 . 1 1 10 10 ILE CB C 13 38.470 0.000 . 1 . . . . 10 I CB . 16618 1 111 . 1 1 10 10 ILE CD1 C 13 14.179 0.000 . 1 . . . . 10 I CD1 . 16618 1 112 . 1 1 10 10 ILE CG1 C 13 29.807 0.000 . 1 . . . . 10 I CG1 . 16618 1 113 . 1 1 10 10 ILE CG2 C 13 17.425 0.000 . 1 . . . . 10 I CG2 . 16618 1 114 . 1 1 10 10 ILE N N 15 120.305 0.000 . 1 . . . . 10 I N . 16618 1 115 . 1 1 11 11 MET H H 1 7.278 0.000 . 1 . . . . 11 M H . 16618 1 116 . 1 1 11 11 MET HA H 1 4.449 0.000 . 1 . . . . 11 M HA . 16618 1 117 . 1 1 11 11 MET HB2 H 1 2.706 0.000 . 2 . . . . 11 M HB2 . 16618 1 118 . 1 1 11 11 MET HB3 H 1 2.532 0.000 . 2 . . . . 11 M HB3 . 16618 1 119 . 1 1 11 11 MET HE1 H 1 2.169 0.000 . . . . . . 11 M HE . 16618 1 120 . 1 1 11 11 MET HE2 H 1 2.169 0.000 . . . . . . 11 M HE . 16618 1 121 . 1 1 11 11 MET HE3 H 1 2.169 0.000 . . . . . . 11 M HE . 16618 1 122 . 1 1 11 11 MET HG2 H 1 2.016 0.000 . 2 . . . . 11 M HG2 . 16618 1 123 . 1 1 11 11 MET HG3 H 1 2.206 0.000 . 2 . . . . 11 M HG3 . 16618 1 124 . 1 1 11 11 MET C C 13 171.616 0.000 . 1 . . . . 11 M C . 16618 1 125 . 1 1 11 11 MET CA C 13 54.566 0.000 . 1 . . . . 11 M CA . 16618 1 126 . 1 1 11 11 MET CB C 13 33.751 0.000 . 1 . . . . 11 M CB . 16618 1 127 . 1 1 11 11 MET CE C 13 17.796 0.000 . 1 . . . . 11 M CE . 16618 1 128 . 1 1 11 11 MET CG C 13 33.452 0.000 . 1 . . . . 11 M CG . 16618 1 129 . 1 1 11 11 MET N N 15 115.407 0.000 . 1 . . . . 11 M N . 16618 1 130 . 1 1 12 12 GLY H H 1 7.964 0.000 . 1 . . . . 12 G H . 16618 1 131 . 1 1 12 12 GLY HA2 H 1 3.922 0.000 . 2 . . . . 12 G HA2 . 16618 1 132 . 1 1 12 12 GLY C C 13 171.711 0.000 . 1 . . . . 12 G C . 16618 1 133 . 1 1 12 12 GLY CA C 13 46.395 0.000 . 1 . . . . 12 G CA . 16618 1 134 . 1 1 12 12 GLY N N 15 109.044 0.000 . 1 . . . . 12 G N . 16618 1 135 . 1 1 13 13 VAL H H 1 7.929 0.000 . 1 . . . . 13 V H . 16618 1 136 . 1 1 13 13 VAL HA H 1 4.815 0.000 . 1 . . . . 13 V HA . 16618 1 137 . 1 1 13 13 VAL HB H 1 3.041 0.000 . 1 . . . . 13 V HB . 16618 1 138 . 1 1 13 13 VAL HG11 H 1 0.994 0.000 . 2 . . . . 13 V HG1 . 16618 1 139 . 1 1 13 13 VAL HG12 H 1 0.994 0.000 . 2 . . . . 13 V HG1 . 16618 1 140 . 1 1 13 13 VAL HG13 H 1 0.994 0.000 . 2 . . . . 13 V HG1 . 16618 1 141 . 1 1 13 13 VAL HG21 H 1 0.803 0.000 . 2 . . . . 13 V HG2 . 16618 1 142 . 1 1 13 13 VAL HG22 H 1 0.803 0.000 . 2 . . . . 13 V HG2 . 16618 1 143 . 1 1 13 13 VAL HG23 H 1 0.803 0.000 . 2 . . . . 13 V HG2 . 16618 1 144 . 1 1 13 13 VAL C C 13 170.276 0.000 . 1 . . . . 13 V C . 16618 1 145 . 1 1 13 13 VAL CA C 13 58.548 0.000 . 1 . . . . 13 V CA . 16618 1 146 . 1 1 13 13 VAL CB C 13 33.007 0.000 . 1 . . . . 13 V CB . 16618 1 147 . 1 1 13 13 VAL CG1 C 13 18.946 0.000 . 2 . . . . 13 V CG1 . 16618 1 148 . 1 1 13 13 VAL CG2 C 13 21.594 0.000 . 2 . . . . 13 V CG2 . 16618 1 149 . 1 1 13 13 VAL N N 15 111.972 0.000 . 1 . . . . 13 V N . 16618 1 150 . 1 1 14 14 LYS H H 1 8.985 0.000 . 1 . . . . 14 K H . 16618 1 151 . 1 1 14 14 LYS HA H 1 4.628 0.000 . 1 . . . . 14 K HA . 16618 1 152 . 1 1 14 14 LYS HB2 H 1 1.755 0.000 . 2 . . . . 14 K HB2 . 16618 1 153 . 1 1 14 14 LYS HB3 H 1 1.445 0.000 . 2 . . . . 14 K HB3 . 16618 1 154 . 1 1 14 14 LYS HD3 H 1 2.610 0.000 . 2 . . . . 14 K HD3 . 16618 1 155 . 1 1 14 14 LYS HE3 H 1 2.795 0.000 . 2 . . . . 14 K HE3 . 16618 1 156 . 1 1 14 14 LYS CA C 13 53.497 0.000 . 1 . . . . 14 K CA . 16618 1 157 . 1 1 14 14 LYS CB C 13 32.663 0.000 . 1 . . . . 14 K CB . 16618 1 158 . 1 1 14 14 LYS N N 15 120.114 0.000 . 1 . . . . 14 K N . 16618 1 159 . 1 1 15 15 PRO HA H 1 2.532 0.000 . 1 . . . . 15 P HA . 16618 1 160 . 1 1 15 15 PRO HB2 H 1 1.636 0.000 . 2 . . . . 15 P HB2 . 16618 1 161 . 1 1 15 15 PRO HB3 H 1 1.487 0.000 . 2 . . . . 15 P HB3 . 16618 1 162 . 1 1 15 15 PRO HD2 H 1 3.542 0.000 . 2 . . . . 15 P HD2 . 16618 1 163 . 1 1 15 15 PRO HD3 H 1 3.447 0.000 . 2 . . . . 15 P HD3 . 16618 1 164 . 1 1 15 15 PRO HG2 H 1 1.799 0.000 . 2 . . . . 15 P HG2 . 16618 1 165 . 1 1 15 15 PRO HG3 H 1 1.436 0.000 . 2 . . . . 15 P HG3 . 16618 1 166 . 1 1 15 15 PRO C C 13 172.731 0.000 . 1 . . . . 15 P C . 16618 1 167 . 1 1 15 15 PRO CA C 13 63.409 0.000 . 1 . . . . 15 P CA . 16618 1 168 . 1 1 15 15 PRO CB C 13 32.075 0.000 . 1 . . . . 15 P CB . 16618 1 169 . 1 1 15 15 PRO CD C 13 50.063 0.000 . 1 . . . . 15 P CD . 16618 1 170 . 1 1 15 15 PRO CG C 13 27.431 0.000 . 1 . . . . 15 P CG . 16618 1 171 . 1 1 16 16 THR H H 1 6.432 0.000 . 1 . . . . 16 T H . 16618 1 172 . 1 1 16 16 THR HA H 1 4.107 0.000 . 1 . . . . 16 T HA . 16618 1 173 . 1 1 16 16 THR HB H 1 4.495 0.000 . 1 . . . . 16 T HB . 16618 1 174 . 1 1 16 16 THR HG21 H 1 1.096 0.000 . . . . . . 16 T HG2 . 16618 1 175 . 1 1 16 16 THR HG22 H 1 1.096 0.000 . . . . . . 16 T HG2 . 16618 1 176 . 1 1 16 16 THR HG23 H 1 1.096 0.000 . . . . . . 16 T HG2 . 16618 1 177 . 1 1 16 16 THR C C 13 171.657 0.000 . 1 . . . . 16 T C . 16618 1 178 . 1 1 16 16 THR CA C 13 60.195 0.000 . 1 . . . . 16 T CA . 16618 1 179 . 1 1 16 16 THR CB C 13 68.978 0.000 . 1 . . . . 16 T CB . 16618 1 180 . 1 1 16 16 THR CG2 C 13 21.909 0.000 . 1 . . . . 16 T CG2 . 16618 1 181 . 1 1 16 16 THR N N 15 100.885 0.000 . 1 . . . . 16 T N . 16618 1 182 . 1 1 17 17 ASP H H 1 7.779 0.000 . 1 . . . . 17 D H . 16618 1 183 . 1 1 17 17 ASP HA H 1 4.751 0.000 . 1 . . . . 17 D HA . 16618 1 184 . 1 1 17 17 ASP HB2 H 1 2.556 0.000 . 2 . . . . 17 D HB2 . 16618 1 185 . 1 1 17 17 ASP HB3 H 1 2.958 0.000 . 2 . . . . 17 D HB3 . 16618 1 186 . 1 1 17 17 ASP C C 13 172.117 0.000 . 1 . . . . 17 D C . 16618 1 187 . 1 1 17 17 ASP CA C 13 55.720 0.000 . 1 . . . . 17 D CA . 16618 1 188 . 1 1 17 17 ASP CB C 13 41.777 0.000 . 1 . . . . 17 D CB . 16618 1 189 . 1 1 17 17 ASP CG C 13 178.000 0.000 . 1 . . . . 17 D CG . 16618 1 190 . 1 1 17 17 ASP N N 15 123.792 0.000 . 1 . . . . 17 D N . 16618 1 191 . 1 1 18 18 ASP H H 1 8.448 0.000 . 1 . . . . 18 D H . 16618 1 192 . 1 1 18 18 ASP HA H 1 4.703 0.000 . 1 . . . . 18 D HA . 16618 1 193 . 1 1 18 18 ASP HB2 H 1 3.164 0.000 . 2 . . . . 18 D HB2 . 16618 1 194 . 1 1 18 18 ASP HB3 H 1 2.884 0.000 . 2 . . . . 18 D HB3 . 16618 1 195 . 1 1 18 18 ASP C C 13 172.141 0.000 . 1 . . . . 18 D C . 16618 1 196 . 1 1 18 18 ASP CA C 13 52.168 0.000 . 1 . . . . 18 D CA . 16618 1 197 . 1 1 18 18 ASP CB C 13 42.158 0.000 . 1 . . . . 18 D CB . 16618 1 198 . 1 1 18 18 ASP CG C 13 178.000 0.000 . 1 . . . . 18 D CG . 16618 1 199 . 1 1 18 18 ASP N N 15 119.481 0.000 . 1 . . . . 18 D N . 16618 1 200 . 1 1 19 19 LEU H H 1 8.536 0.000 . 1 . . . . 19 L H . 16618 1 201 . 1 1 19 19 LEU HA H 1 4.125 0.000 . 1 . . . . 19 L HA . 16618 1 202 . 1 1 19 19 LEU HB2 H 1 1.741 0.000 . 2 . . . . 19 L HB2 . 16618 1 203 . 1 1 19 19 LEU HB3 H 1 1.851 0.000 . 2 . . . . 19 L HB3 . 16618 1 204 . 1 1 19 19 LEU HD11 H 1 0.966 0.000 . 2 . . . . 19 L HD1 . 16618 1 205 . 1 1 19 19 LEU HD12 H 1 0.966 0.000 . 2 . . . . 19 L HD1 . 16618 1 206 . 1 1 19 19 LEU HD13 H 1 0.966 0.000 . 2 . . . . 19 L HD1 . 16618 1 207 . 1 1 19 19 LEU HD21 H 1 1.007 0.000 . 2 . . . . 19 L HD2 . 16618 1 208 . 1 1 19 19 LEU HD22 H 1 1.007 0.000 . 2 . . . . 19 L HD2 . 16618 1 209 . 1 1 19 19 LEU HD23 H 1 1.007 0.000 . 2 . . . . 19 L HD2 . 16618 1 210 . 1 1 19 19 LEU HG H 1 1.773 0.000 . 1 . . . . 19 L HG . 16618 1 211 . 1 1 19 19 LEU C C 13 174.684 0.000 . 1 . . . . 19 L C . 16618 1 212 . 1 1 19 19 LEU CA C 13 58.072 0.000 . 1 . . . . 19 L CA . 16618 1 213 . 1 1 19 19 LEU CB C 13 41.188 0.000 . 1 . . . . 19 L CB . 16618 1 214 . 1 1 19 19 LEU CD1 C 13 23.351 0.000 . 2 . . . . 19 L CD1 . 16618 1 215 . 1 1 19 19 LEU CD2 C 13 25.236 0.000 . 2 . . . . 19 L CD2 . 16618 1 216 . 1 1 19 19 LEU CG C 13 26.735 0.000 . 1 . . . . 19 L CG . 16618 1 217 . 1 1 19 19 LEU N N 15 121.163 0.000 . 1 . . . . 19 L N . 16618 1 218 . 1 1 20 20 LYS H H 1 8.290 0.000 . 1 . . . . 20 K H . 16618 1 219 . 1 1 20 20 LYS HA H 1 4.049 0.000 . 1 . . . . 20 K HA . 16618 1 220 . 1 1 20 20 LYS HB2 H 1 1.931 0.000 . 2 . . . . 20 K HB2 . 16618 1 221 . 1 1 20 20 LYS HB3 H 1 1.974 0.000 . 2 . . . . 20 K HB3 . 16618 1 222 . 1 1 20 20 LYS HD3 H 1 1.757 0.000 . 2 . . . . 20 K HD3 . 16618 1 223 . 1 1 20 20 LYS HE3 H 1 3.064 0.000 . 2 . . . . 20 K HE3 . 16618 1 224 . 1 1 20 20 LYS HG2 H 1 1.482 0.000 . 2 . . . . 20 K HG2 . 16618 1 225 . 1 1 20 20 LYS HG3 H 1 1.566 0.000 . 2 . . . . 20 K HG3 . 16618 1 226 . 1 1 20 20 LYS C C 13 175.677 0.000 . 1 . . . . 20 K C . 16618 1 227 . 1 1 20 20 LYS CA C 13 60.308 0.000 . 1 . . . . 20 K CA . 16618 1 228 . 1 1 20 20 LYS CB C 13 31.545 0.000 . 1 . . . . 20 K CB . 16618 1 229 . 1 1 20 20 LYS CE C 13 41.672 0.000 . 1 . . . . 20 K CE . 16618 1 230 . 1 1 20 20 LYS CG C 13 24.672 0.000 . 1 . . . . 20 K CG . 16618 1 231 . 1 1 20 20 LYS N N 15 119.441 0.000 . 1 . . . . 20 K N . 16618 1 232 . 1 1 21 21 THR H H 1 8.190 0.000 . 1 . . . . 21 T H . 16618 1 233 . 1 1 21 21 THR HA H 1 3.962 0.000 . 1 . . . . 21 T HA . 16618 1 234 . 1 1 21 21 THR HB H 1 4.466 0.000 . 1 . . . . 21 T HB . 16618 1 235 . 1 1 21 21 THR HG21 H 1 1.241 0.000 . . . . . . 21 T HG2 . 16618 1 236 . 1 1 21 21 THR HG22 H 1 1.241 0.000 . . . . . . 21 T HG2 . 16618 1 237 . 1 1 21 21 THR HG23 H 1 1.241 0.000 . . . . . . 21 T HG2 . 16618 1 238 . 1 1 21 21 THR C C 13 173.279 0.000 . 1 . . . . 21 T C . 16618 1 239 . 1 1 21 21 THR CA C 13 67.110 0.000 . 1 . . . . 21 T CA . 16618 1 240 . 1 1 21 21 THR CB C 13 68.660 0.000 . 1 . . . . 21 T CB . 16618 1 241 . 1 1 21 21 THR CG2 C 13 21.147 0.000 . 1 . . . . 21 T CG2 . 16618 1 242 . 1 1 21 21 THR N N 15 119.878 0.000 . 1 . . . . 21 T N . 16618 1 243 . 1 1 22 22 ILE H H 1 8.321 0.000 . 1 . . . . 22 I H . 16618 1 244 . 1 1 22 22 ILE HA H 1 3.734 0.000 . 1 . . . . 22 I HA . 16618 1 245 . 1 1 22 22 ILE HB H 1 2.116 0.000 . 1 . . . . 22 I HB . 16618 1 246 . 1 1 22 22 ILE HD11 H 1 0.870 0.000 . 1 . . . . 22 I HD1 . 16618 1 247 . 1 1 22 22 ILE HD12 H 1 0.870 0.000 . 1 . . . . 22 I HD1 . 16618 1 248 . 1 1 22 22 ILE HD13 H 1 0.870 0.000 . 1 . . . . 22 I HD1 . 16618 1 249 . 1 1 22 22 ILE HG12 H 1 0.954 0.000 . 2 . . . . 22 I HG12 . 16618 1 250 . 1 1 22 22 ILE HG13 H 1 1.107 0.000 . 2 . . . . 22 I HG13 . 16618 1 251 . 1 1 22 22 ILE C C 13 173.037 0.000 . 1 . . . . 22 I C . 16618 1 252 . 1 1 22 22 ILE CA C 13 66.468 0.000 . 1 . . . . 22 I CA . 16618 1 253 . 1 1 22 22 ILE CB C 13 37.952 0.000 . 1 . . . . 22 I CB . 16618 1 254 . 1 1 22 22 ILE CD1 C 13 13.090 0.000 . 1 . . . . 22 I CD1 . 16618 1 255 . 1 1 22 22 ILE CG1 C 13 29.881 0.000 . 1 . . . . 22 I CG1 . 16618 1 256 . 1 1 22 22 ILE CG2 C 13 17.971 0.000 . 1 . . . . 22 I CG2 . 16618 1 257 . 1 1 22 22 ILE N N 15 125.014 0.000 . 1 . . . . 22 I N . 16618 1 258 . 1 1 23 23 LYS H H 1 9.527 0.000 . 1 . . . . 23 K H . 16618 1 259 . 1 1 23 23 LYS HA H 1 3.842 0.000 . 1 . . . . 23 K HA . 16618 1 260 . 1 1 23 23 LYS HB2 H 1 2.107 0.000 . 2 . . . . 23 K HB2 . 16618 1 261 . 1 1 23 23 LYS HB3 H 1 2.054 0.000 . 2 . . . . 23 K HB3 . 16618 1 262 . 1 1 23 23 LYS HD2 H 1 1.819 0.000 . 2 . . . . 23 K HD2 . 16618 1 263 . 1 1 23 23 LYS HE3 H 1 3.025 0.000 . 2 . . . . 23 K HE3 . 16618 1 264 . 1 1 23 23 LYS HG2 H 1 1.395 0.000 . 2 . . . . 23 K HG2 . 16618 1 265 . 1 1 23 23 LYS HG3 H 1 1.490 0.000 . 2 . . . . 23 K HG3 . 16618 1 266 . 1 1 23 23 LYS C C 13 174.684 0.000 . 1 . . . . 23 K C . 16618 1 267 . 1 1 23 23 LYS CA C 13 60.167 0.000 . 1 . . . . 23 K CA . 16618 1 268 . 1 1 23 23 LYS CB C 13 32.435 0.000 . 1 . . . . 23 K CB . 16618 1 269 . 1 1 23 23 LYS CE C 13 42.084 0.000 . 1 . . . . 23 K CE . 16618 1 270 . 1 1 23 23 LYS CG C 13 25.084 0.000 . 1 . . . . 23 K CG . 16618 1 271 . 1 1 23 23 LYS N N 15 122.724 0.000 . 1 . . . . 23 K N . 16618 1 272 . 1 1 24 24 THR H H 1 7.970 0.000 . 1 . . . . 24 T H . 16618 1 273 . 1 1 24 24 THR HA H 1 3.852 0.000 . 1 . . . . 24 T HA . 16618 1 274 . 1 1 24 24 THR HB H 1 4.342 0.000 . 1 . . . . 24 T HB . 16618 1 275 . 1 1 24 24 THR HG21 H 1 1.278 0.000 . . . . . . 24 T HG2 . 16618 1 276 . 1 1 24 24 THR HG22 H 1 1.278 0.000 . . . . . . 24 T HG2 . 16618 1 277 . 1 1 24 24 THR HG23 H 1 1.278 0.000 . . . . . . 24 T HG2 . 16618 1 278 . 1 1 24 24 THR C C 13 172.432 0.000 . 1 . . . . 24 T C . 16618 1 279 . 1 1 24 24 THR CA C 13 66.801 0.000 . 1 . . . . 24 T CA . 16618 1 280 . 1 1 24 24 THR CB C 13 68.851 0.000 . 1 . . . . 24 T CB . 16618 1 281 . 1 1 24 24 THR CG2 C 13 21.405 0.000 . 1 . . . . 24 T CG2 . 16618 1 282 . 1 1 24 24 THR N N 15 117.054 0.000 . 1 . . . . 24 T N . 16618 1 283 . 1 1 25 25 ALA H H 1 7.626 0.000 . 1 . . . . 25 A H . 16618 1 284 . 1 1 25 25 ALA HA H 1 4.157 0.000 . 1 . . . . 25 A HA . 16618 1 285 . 1 1 25 25 ALA HB1 H 1 1.622 0.000 . 1 . . . . 25 A HB . 16618 1 286 . 1 1 25 25 ALA HB2 H 1 1.622 0.000 . 1 . . . . 25 A HB . 16618 1 287 . 1 1 25 25 ALA HB3 H 1 1.622 0.000 . 1 . . . . 25 A HB . 16618 1 288 . 1 1 25 25 ALA C C 13 175.386 0.000 . 1 . . . . 25 A C . 16618 1 289 . 1 1 25 25 ALA CA C 13 55.400 0.000 . 1 . . . . 25 A CA . 16618 1 290 . 1 1 25 25 ALA CB C 13 18.130 0.000 . 1 . . . . 25 A CB . 16618 1 291 . 1 1 25 25 ALA N N 15 126.138 0.000 . 1 . . . . 25 A N . 16618 1 292 . 1 1 26 26 TYR H H 1 8.813 0.000 . 1 . . . . 26 Y H . 16618 1 293 . 1 1 26 26 TYR HA H 1 4.021 0.000 . 1 . . . . 26 Y HA . 16618 1 294 . 1 1 26 26 TYR HB2 H 1 2.819 0.000 . 2 . . . . 26 Y HB2 . 16618 1 295 . 1 1 26 26 TYR HB3 H 1 2.545 0.000 . 2 . . . . 26 Y HB3 . 16618 1 296 . 1 1 26 26 TYR HD1 H 1 6.174 0.000 . 3 . . . . 26 Y HD . 16618 1 297 . 1 1 26 26 TYR HD2 H 1 6.174 0.000 . 3 . . . . 26 Y HD . 16618 1 298 . 1 1 26 26 TYR HE1 H 1 6.174 0.000 . 3 . . . . 26 Y HE . 16618 1 299 . 1 1 26 26 TYR HE2 H 1 6.174 0.000 . 3 . . . . 26 Y HE . 16618 1 300 . 1 1 26 26 TYR C C 13 172.553 0.000 . 1 . . . . 26 Y C . 16618 1 301 . 1 1 26 26 TYR CA C 13 60.744 0.000 . 1 . . . . 26 Y CA . 16618 1 302 . 1 1 26 26 TYR CB C 13 37.900 0.000 . 1 . . . . 26 Y CB . 16618 1 303 . 1 1 26 26 TYR CD1 C 13 131.856 0.000 . 3 . . . . 26 Y CD1 . 16618 1 304 . 1 1 26 26 TYR CE1 C 13 116.830 0.000 . 3 . . . . 26 Y CE1 . 16618 1 305 . 1 1 26 26 TYR CG C 13 130.000 0.000 . 1 . . . . 26 Y CG . 16618 1 306 . 1 1 26 26 TYR N N 15 119.756 0.000 . 1 . . . . 26 Y N . 16618 1 307 . 1 1 27 27 ARG H H 1 8.177 0.000 . 1 . . . . 27 R H . 16618 1 308 . 1 1 27 27 ARG HA H 1 3.430 0.000 . 1 . . . . 27 R HA . 16618 1 309 . 1 1 27 27 ARG HB2 H 1 1.828 0.000 . 2 . . . . 27 R HB2 . 16618 1 310 . 1 1 27 27 ARG HB3 H 1 1.761 0.000 . 2 . . . . 27 R HB3 . 16618 1 311 . 1 1 27 27 ARG HD2 H 1 3.090 0.000 . 2 . . . . 27 R HD2 . 16618 1 312 . 1 1 27 27 ARG HD3 H 1 3.092 0.000 . 2 . . . . 27 R HD3 . 16618 1 313 . 1 1 27 27 ARG HG2 H 1 1.533 0.000 . 2 . . . . 27 R HG2 . 16618 1 314 . 1 1 27 27 ARG C C 13 175.653 0.000 . 1 . . . . 27 R C . 16618 1 315 . 1 1 27 27 ARG CA C 13 59.052 0.000 . 1 . . . . 27 R CA . 16618 1 316 . 1 1 27 27 ARG CB C 13 29.511 0.000 . 1 . . . . 27 R CB . 16618 1 317 . 1 1 27 27 ARG CD C 13 43.269 0.000 . 1 . . . . 27 R CD . 16618 1 318 . 1 1 27 27 ARG CG C 13 27.147 0.000 . 1 . . . . 27 R CG . 16618 1 319 . 1 1 27 27 ARG N N 15 117.731 0.000 . 1 . . . . 27 R N . 16618 1 320 . 1 1 28 28 ARG H H 1 7.593 0.000 . 1 . . . . 28 R H . 16618 1 321 . 1 1 28 28 ARG HA H 1 3.981 0.000 . 1 . . . . 28 R HA . 16618 1 322 . 1 1 28 28 ARG HB2 H 1 1.986 0.000 . 2 . . . . 28 R HB2 . 16618 1 323 . 1 1 28 28 ARG HB3 H 1 1.926 0.000 . 2 . . . . 28 R HB3 . 16618 1 324 . 1 1 28 28 ARG HD2 H 1 3.175 0.000 . 2 . . . . 28 R HD2 . 16618 1 325 . 1 1 28 28 ARG HD3 H 1 3.245 0.000 . 2 . . . . 28 R HD3 . 16618 1 326 . 1 1 28 28 ARG HG2 H 1 1.748 0.000 . 2 . . . . 28 R HG2 . 16618 1 327 . 1 1 28 28 ARG HG3 H 1 1.539 0.000 . 2 . . . . 28 R HG3 . 16618 1 328 . 1 1 28 28 ARG C C 13 175.604 0.000 . 1 . . . . 28 R C . 16618 1 329 . 1 1 28 28 ARG CA C 13 59.400 0.000 . 1 . . . . 28 R CA . 16618 1 330 . 1 1 28 28 ARG CB C 13 30.083 0.000 . 1 . . . . 28 R CB . 16618 1 331 . 1 1 28 28 ARG CD C 13 43.502 0.000 . 1 . . . . 28 R CD . 16618 1 332 . 1 1 28 28 ARG CG C 13 26.942 0.000 . 1 . . . . 28 R CG . 16618 1 333 . 1 1 28 28 ARG N N 15 119.168 0.000 . 1 . . . . 28 R N . 16618 1 334 . 1 1 29 29 LEU H H 1 8.472 0.000 . 1 . . . . 29 L H . 16618 1 335 . 1 1 29 29 LEU HA H 1 4.031 0.000 . 1 . . . . 29 L HA . 16618 1 336 . 1 1 29 29 LEU HB2 H 1 2.030 0.000 . 2 . . . . 29 L HB2 . 16618 1 337 . 1 1 29 29 LEU HB3 H 1 1.507 0.000 . 2 . . . . 29 L HB3 . 16618 1 338 . 1 1 29 29 LEU HD11 H 1 1.116 0.000 . 2 . . . . 29 L HD1 . 16618 1 339 . 1 1 29 29 LEU HD12 H 1 1.116 0.000 . 2 . . . . 29 L HD1 . 16618 1 340 . 1 1 29 29 LEU HD13 H 1 1.116 0.000 . 2 . . . . 29 L HD1 . 16618 1 341 . 1 1 29 29 LEU HD21 H 1 1.000 0.000 . 2 . . . . 29 L HD2 . 16618 1 342 . 1 1 29 29 LEU HD22 H 1 1.000 0.000 . 2 . . . . 29 L HD2 . 16618 1 343 . 1 1 29 29 LEU HD23 H 1 1.000 0.000 . 2 . . . . 29 L HD2 . 16618 1 344 . 1 1 29 29 LEU HG H 1 1.947 0.000 . 1 . . . . 29 L HG . 16618 1 345 . 1 1 29 29 LEU C C 13 174.878 0.000 . 1 . . . . 29 L C . 16618 1 346 . 1 1 29 29 LEU CA C 13 57.712 0.000 . 1 . . . . 29 L CA . 16618 1 347 . 1 1 29 29 LEU CB C 13 43.046 0.000 . 1 . . . . 29 L CB . 16618 1 348 . 1 1 29 29 LEU CD1 C 13 26.652 0.000 . 2 . . . . 29 L CD1 . 16618 1 349 . 1 1 29 29 LEU CD2 C 13 23.146 0.000 . 2 . . . . 29 L CD2 . 16618 1 350 . 1 1 29 29 LEU CG C 13 23.021 0.000 . 1 . . . . 29 L CG . 16618 1 351 . 1 1 29 29 LEU N N 15 122.798 0.000 . 1 . . . . 29 L N . 16618 1 352 . 1 1 30 30 ALA H H 1 9.068 0.000 . 1 . . . . 30 A H . 16618 1 353 . 1 1 30 30 ALA HA H 1 3.972 0.000 . 1 . . . . 30 A HA . 16618 1 354 . 1 1 30 30 ALA HB1 H 1 1.019 0.000 . 1 . . . . 30 A HB . 16618 1 355 . 1 1 30 30 ALA HB2 H 1 1.019 0.000 . 1 . . . . 30 A HB . 16618 1 356 . 1 1 30 30 ALA HB3 H 1 1.019 0.000 . 1 . . . . 30 A HB . 16618 1 357 . 1 1 30 30 ALA C C 13 175.871 0.000 . 1 . . . . 30 A C . 16618 1 358 . 1 1 30 30 ALA CA C 13 55.028 0.000 . 1 . . . . 30 A CA . 16618 1 359 . 1 1 30 30 ALA CB C 13 16.962 0.000 . 1 . . . . 30 A CB . 16618 1 360 . 1 1 30 30 ALA N N 15 122.806 0.000 . 1 . . . . 30 A N . 16618 1 361 . 1 1 31 31 ARG H H 1 7.146 0.000 . 1 . . . . 31 R H . 16618 1 362 . 1 1 31 31 ARG HA H 1 4.067 0.000 . 1 . . . . 31 R HA . 16618 1 363 . 1 1 31 31 ARG HB2 H 1 1.810 0.000 . 2 . . . . 31 R HB2 . 16618 1 364 . 1 1 31 31 ARG HB3 H 1 1.845 0.000 . 2 . . . . 31 R HB3 . 16618 1 365 . 1 1 31 31 ARG HD3 H 1 3.160 0.000 . 2 . . . . 31 R HD3 . 16618 1 366 . 1 1 31 31 ARG HG2 H 1 1.643 0.000 . 2 . . . . 31 R HG2 . 16618 1 367 . 1 1 31 31 ARG HG3 H 1 1.719 0.000 . 2 . . . . 31 R HG3 . 16618 1 368 . 1 1 31 31 ARG C C 13 173.933 0.000 . 1 . . . . 31 R C . 16618 1 369 . 1 1 31 31 ARG CA C 13 58.290 0.000 . 1 . . . . 31 R CA . 16618 1 370 . 1 1 31 31 ARG CB C 13 29.829 0.000 . 1 . . . . 31 R CB . 16618 1 371 . 1 1 31 31 ARG CD C 13 43.330 0.000 . 1 . . . . 31 R CD . 16618 1 372 . 1 1 31 31 ARG CG C 13 26.817 0.000 . 1 . . . . 31 R CG . 16618 1 373 . 1 1 31 31 ARG N N 15 115.359 0.000 . 1 . . . . 31 R N . 16618 1 374 . 1 1 32 32 LYS H H 1 7.528 0.000 . 1 . . . . 32 K H . 16618 1 375 . 1 1 32 32 LYS HA H 1 3.920 0.000 . 1 . . . . 32 K HA . 16618 1 376 . 1 1 32 32 LYS HB2 H 1 1.448 0.000 . 2 . . . . 32 K HB2 . 16618 1 377 . 1 1 32 32 LYS HB3 H 1 1.629 0.000 . 2 . . . . 32 K HB3 . 16618 1 378 . 1 1 32 32 LYS HD2 H 1 1.224 0.000 . 2 . . . . 32 K HD2 . 16618 1 379 . 1 1 32 32 LYS HD3 H 1 1.429 0.000 . 2 . . . . 32 K HD3 . 16618 1 380 . 1 1 32 32 LYS HE3 H 1 2.776 0.000 . 2 . . . . 32 K HE3 . 16618 1 381 . 1 1 32 32 LYS HG2 H 1 1.230 0.000 . 2 . . . . 32 K HG2 . 16618 1 382 . 1 1 32 32 LYS HG3 H 1 0.380 0.000 . 2 . . . . 32 K HG3 . 16618 1 383 . 1 1 32 32 LYS C C 13 174.708 0.000 . 1 . . . . 32 K C . 16618 1 384 . 1 1 32 32 LYS CA C 13 58.788 0.000 . 1 . . . . 32 K CA . 16618 1 385 . 1 1 32 32 LYS CB C 13 33.388 0.000 . 1 . . . . 32 K CB . 16618 1 386 . 1 1 32 32 LYS CD C 13 29.709 0.000 . 1 . . . . 32 K CD . 16618 1 387 . 1 1 32 32 LYS CE C 13 41.837 0.000 . 1 . . . . 32 K CE . 16618 1 388 . 1 1 32 32 LYS CG C 13 24.647 0.000 . 1 . . . . 32 K CG . 16618 1 389 . 1 1 32 32 LYS N N 15 119.103 0.000 . 1 . . . . 32 K N . 16618 1 390 . 1 1 33 33 TYR H H 1 7.964 0.000 . 1 . . . . 33 Y H . 16618 1 391 . 1 1 33 33 TYR HA H 1 4.742 0.000 . 1 . . . . 33 Y HA . 16618 1 392 . 1 1 33 33 TYR HB2 H 1 3.815 0.000 . 2 . . . . 33 Y HB2 . 16618 1 393 . 1 1 33 33 TYR HB3 H 1 2.653 0.000 . 2 . . . . 33 Y HB3 . 16618 1 394 . 1 1 33 33 TYR HD1 H 1 7.042 0.000 . 3 . . . . 33 Y HD . 16618 1 395 . 1 1 33 33 TYR HD2 H 1 7.042 0.000 . 3 . . . . 33 Y HD . 16618 1 396 . 1 1 33 33 TYR HE1 H 1 6.829 0.000 . 3 . . . . 33 Y HE . 16618 1 397 . 1 1 33 33 TYR HE2 H 1 6.829 0.000 . 3 . . . . 33 Y HE . 16618 1 398 . 1 1 33 33 TYR C C 13 169.283 0.000 . 1 . . . . 33 Y C . 16618 1 399 . 1 1 33 33 TYR CA C 13 57.048 0.000 . 1 . . . . 33 Y CA . 16618 1 400 . 1 1 33 33 TYR CB C 13 39.171 0.000 . 1 . . . . 33 Y CB . 16618 1 401 . 1 1 33 33 TYR CD1 C 13 132.298 0.000 . 3 . . . . 33 Y CD1 . 16618 1 402 . 1 1 33 33 TYR CE1 C 13 117.832 0.000 . 3 . . . . 33 Y CE1 . 16618 1 403 . 1 1 33 33 TYR CG C 13 130.000 0.000 . 1 . . . . 33 Y CG . 16618 1 404 . 1 1 33 33 TYR N N 15 114.720 0.000 . 1 . . . . 33 Y N . 16618 1 405 . 1 1 34 34 HIS H H 1 7.454 0.000 . 1 . . . . 34 H H . 16618 1 406 . 1 1 34 34 HIS HA H 1 4.694 0.000 . 1 . . . . 34 H HA . 16618 1 407 . 1 1 34 34 HIS HB2 H 1 3.314 0.000 . 2 . . . . 34 H HB2 . 16618 1 408 . 1 1 34 34 HIS HB3 H 1 2.833 0.000 . 2 . . . . 34 H HB3 . 16618 1 409 . 1 1 34 34 HIS HD2 H 1 6.860 0.000 . 1 . . . . 34 H HD2 . 16618 1 410 . 1 1 34 34 HIS HE1 H 1 7.670 0.000 . 1 . . . . 34 H HE1 . 16618 1 411 . 1 1 34 34 HIS CA C 13 57.234 0.000 . 1 . . . . 34 H CA . 16618 1 412 . 1 1 34 34 HIS CB C 13 30.661 0.000 . 1 . . . . 34 H CB . 16618 1 413 . 1 1 34 34 HIS CD2 C 13 120.931 0.000 . 1 . . . . 34 H CD2 . 16618 1 414 . 1 1 34 34 HIS CE1 C 13 136.914 0.000 . 1 . . . . 34 H CE1 . 16618 1 415 . 1 1 34 34 HIS CG C 13 130.000 0.000 . 1 . . . . 34 H CG . 16618 1 416 . 1 1 34 34 HIS N N 15 122.530 0.000 . 1 . . . . 34 H N . 16618 1 417 . 1 1 35 35 PRO HA H 1 4.171 0.000 . 1 . . . . 35 P HA . 16618 1 418 . 1 1 35 35 PRO HB2 H 1 2.151 0.000 . 2 . . . . 35 P HB2 . 16618 1 419 . 1 1 35 35 PRO HB3 H 1 1.894 0.000 . 2 . . . . 35 P HB3 . 16618 1 420 . 1 1 35 35 PRO HD2 H 1 1.944 0.000 . 2 . . . . 35 P HD2 . 16618 1 421 . 1 1 35 35 PRO HD3 H 1 2.895 0.000 . 2 . . . . 35 P HD3 . 16618 1 422 . 1 1 35 35 PRO HG2 H 1 1.655 0.000 . 2 . . . . 35 P HG2 . 16618 1 423 . 1 1 35 35 PRO HG3 H 1 1.618 0.000 . 2 . . . . 35 P HG3 . 16618 1 424 . 1 1 35 35 PRO C C 13 173.988 0.000 . 1 . . . . 35 P C . 16618 1 425 . 1 1 35 35 PRO CA C 13 64.880 0.000 . 1 . . . . 35 P CA . 16618 1 426 . 1 1 35 35 PRO CB C 13 31.729 0.000 . 1 . . . . 35 P CB . 16618 1 427 . 1 1 35 35 PRO CD C 13 50.133 0.000 . 1 . . . . 35 P CD . 16618 1 428 . 1 1 35 35 PRO CG C 13 27.036 0.000 . 1 . . . . 35 P CG . 16618 1 429 . 1 1 36 36 ASP H H 1 10.250 0.000 . 1 . . . . 36 D H . 16618 1 430 . 1 1 36 36 ASP HA H 1 4.589 0.000 . 1 . . . . 36 D HA . 16618 1 431 . 1 1 36 36 ASP HB2 H 1 2.682 0.000 . 2 . . . . 36 D HB2 . 16618 1 432 . 1 1 36 36 ASP HB3 H 1 2.728 0.000 . 2 . . . . 36 D HB3 . 16618 1 433 . 1 1 36 36 ASP C C 13 173.490 0.000 . 1 . . . . 36 D C . 16618 1 434 . 1 1 36 36 ASP CA C 13 56.384 0.000 . 1 . . . . 36 D CA . 16618 1 435 . 1 1 36 36 ASP CB C 13 40.633 0.000 . 1 . . . . 36 D CB . 16618 1 436 . 1 1 36 36 ASP CG C 13 178.000 0.000 . 1 . . . . 36 D CG . 16618 1 437 . 1 1 36 36 ASP N N 15 120.541 0.000 . 1 . . . . 36 D N . 16618 1 438 . 1 1 37 37 VAL H H 1 7.740 0.000 . 1 . . . . 37 V H . 16618 1 439 . 1 1 37 37 VAL HA H 1 4.363 0.000 . 1 . . . . 37 V HA . 16618 1 440 . 1 1 37 37 VAL HB H 1 2.140 0.000 . 1 . . . . 37 V HB . 16618 1 441 . 1 1 37 37 VAL HG11 H 1 0.818 0.000 . 2 . . . . 37 V HG1 . 16618 1 442 . 1 1 37 37 VAL HG12 H 1 0.818 0.000 . 2 . . . . 37 V HG1 . 16618 1 443 . 1 1 37 37 VAL HG13 H 1 0.818 0.000 . 2 . . . . 37 V HG1 . 16618 1 444 . 1 1 37 37 VAL HG21 H 1 0.843 0.000 . 2 . . . . 37 V HG2 . 16618 1 445 . 1 1 37 37 VAL HG22 H 1 0.843 0.000 . 2 . . . . 37 V HG2 . 16618 1 446 . 1 1 37 37 VAL HG23 H 1 0.843 0.000 . 2 . . . . 37 V HG2 . 16618 1 447 . 1 1 37 37 VAL C C 13 172.407 0.000 . 1 . . . . 37 V C . 16618 1 448 . 1 1 37 37 VAL CA C 13 61.899 0.000 . 1 . . . . 37 V CA . 16618 1 449 . 1 1 37 37 VAL CB C 13 34.462 0.000 . 1 . . . . 37 V CB . 16618 1 450 . 1 1 37 37 VAL CG1 C 13 19.781 0.000 . 2 . . . . 37 V CG1 . 16618 1 451 . 1 1 37 37 VAL CG2 C 13 21.281 0.000 . 2 . . . . 37 V CG2 . 16618 1 452 . 1 1 37 37 VAL N N 15 113.749 0.000 . 1 . . . . 37 V N . 16618 1 453 . 1 1 38 38 SER H H 1 8.283 0.000 . 1 . . . . 38 S H . 16618 1 454 . 1 1 38 38 SER HA H 1 4.252 0.000 . 1 . . . . 38 S HA . 16618 1 455 . 1 1 38 38 SER HB2 H 1 3.501 0.000 . 2 . . . . 38 S HB2 . 16618 1 456 . 1 1 38 38 SER HB3 H 1 3.930 0.000 . 2 . . . . 38 S HB3 . 16618 1 457 . 1 1 38 38 SER C C 13 172.165 0.000 . 1 . . . . 38 S C . 16618 1 458 . 1 1 38 38 SER CA C 13 59.098 0.000 . 1 . . . . 38 S CA . 16618 1 459 . 1 1 38 38 SER CB C 13 64.167 0.000 . 1 . . . . 38 S CB . 16618 1 460 . 1 1 38 38 SER N N 15 115.786 0.000 . 1 . . . . 38 S N . 16618 1 461 . 1 1 39 39 LYS H H 1 8.958 0.000 . 1 . . . . 39 K H . 16618 1 462 . 1 1 39 39 LYS HA H 1 4.584 0.000 . 1 . . . . 39 K HA . 16618 1 463 . 1 1 39 39 LYS HB2 H 1 2.109 0.000 . 2 . . . . 39 K HB2 . 16618 1 464 . 1 1 39 39 LYS HB3 H 1 1.699 0.000 . 2 . . . . 39 K HB3 . 16618 1 465 . 1 1 39 39 LYS HE2 H 1 3.025 0.000 . 2 . . . . 39 K HE2 . 16618 1 466 . 1 1 39 39 LYS HG2 H 1 1.475 0.000 . 2 . . . . 39 K HG2 . 16618 1 467 . 1 1 39 39 LYS HG3 H 1 1.513 0.000 . 2 . . . . 39 K HG3 . 16618 1 468 . 1 1 39 39 LYS C C 13 173.255 0.000 . 1 . . . . 39 K C . 16618 1 469 . 1 1 39 39 LYS CA C 13 54.912 0.000 . 1 . . . . 39 K CA . 16618 1 470 . 1 1 39 39 LYS CB C 13 32.053 0.000 . 1 . . . . 39 K CB . 16618 1 471 . 1 1 39 39 LYS CG C 13 24.259 0.000 . 1 . . . . 39 K CG . 16618 1 472 . 1 1 39 39 LYS N N 15 126.318 0.000 . 1 . . . . 39 K N . 16618 1 473 . 1 1 40 40 GLU H H 1 8.329 0.000 . 1 . . . . 40 E H . 16618 1 474 . 1 1 40 40 GLU HA H 1 4.526 0.000 . 1 . . . . 40 E HA . 16618 1 475 . 1 1 40 40 GLU HB2 H 1 2.351 0.000 . 2 . . . . 40 E HB2 . 16618 1 476 . 1 1 40 40 GLU HB3 H 1 1.925 0.000 . 2 . . . . 40 E HB3 . 16618 1 477 . 1 1 40 40 GLU HG2 H 1 2.320 0.000 . 2 . . . . 40 E HG2 . 16618 1 478 . 1 1 40 40 GLU CA C 13 54.439 0.000 . 1 . . . . 40 E CA . 16618 1 479 . 1 1 40 40 GLU CB C 13 29.103 0.000 . 1 . . . . 40 E CB . 16618 1 480 . 1 1 40 40 GLU CG C 13 35.700 0.000 . 1 . . . . 40 E CG . 16618 1 481 . 1 1 40 40 GLU N N 15 122.750 0.000 . 1 . . . . 40 E N . 16618 1 482 . 1 1 41 41 PRO HA H 1 4.424 0.000 . 1 . . . . 41 P HA . 16618 1 483 . 1 1 41 41 PRO HB2 H 1 2.380 0.000 . 2 . . . . 41 P HB2 . 16618 1 484 . 1 1 41 41 PRO HB3 H 1 1.998 0.000 . 2 . . . . 41 P HB3 . 16618 1 485 . 1 1 41 41 PRO HD2 H 1 3.927 0.000 . 2 . . . . 41 P HD2 . 16618 1 486 . 1 1 41 41 PRO HG2 H 1 2.133 0.000 . 2 . . . . 41 P HG2 . 16618 1 487 . 1 1 41 41 PRO C C 13 173.255 0.000 . 1 . . . . 41 P C . 16618 1 488 . 1 1 41 41 PRO CA C 13 64.353 0.000 . 1 . . . . 41 P CA . 16618 1 489 . 1 1 41 41 PRO CB C 13 31.672 0.000 . 1 . . . . 41 P CB . 16618 1 490 . 1 1 41 41 PRO CD C 13 50.545 0.000 . 1 . . . . 41 P CD . 16618 1 491 . 1 1 41 41 PRO CG C 13 27.482 0.000 . 1 . . . . 41 P CG . 16618 1 492 . 1 1 42 42 ASP H H 1 8.749 0.000 . 1 . . . . 42 D H . 16618 1 493 . 1 1 42 42 ASP HA H 1 4.711 0.000 . 1 . . . . 42 D HA . 16618 1 494 . 1 1 42 42 ASP HB2 H 1 2.812 0.000 . 2 . . . . 42 D HB2 . 16618 1 495 . 1 1 42 42 ASP HB3 H 1 2.733 0.000 . 2 . . . . 42 D HB3 . 16618 1 496 . 1 1 42 42 ASP C C 13 172.432 0.000 . 1 . . . . 42 D C . 16618 1 497 . 1 1 42 42 ASP CA C 13 53.353 0.000 . 1 . . . . 42 D CA . 16618 1 498 . 1 1 42 42 ASP CB C 13 39.553 0.000 . 1 . . . . 42 D CB . 16618 1 499 . 1 1 42 42 ASP CG C 13 178.000 0.000 . 1 . . . . 42 D CG . 16618 1 500 . 1 1 42 42 ASP N N 15 118.041 0.000 . 1 . . . . 42 D N . 16618 1 501 . 1 1 43 43 ALA H H 1 7.404 0.000 . 1 . . . . 43 A H . 16618 1 502 . 1 1 43 43 ALA HA H 1 3.874 0.000 . 1 . . . . 43 A HA . 16618 1 503 . 1 1 43 43 ALA HB1 H 1 1.681 0.000 . 1 . . . . 43 A HB . 16618 1 504 . 1 1 43 43 ALA HB2 H 1 1.681 0.000 . 1 . . . . 43 A HB . 16618 1 505 . 1 1 43 43 ALA HB3 H 1 1.681 0.000 . 1 . . . . 43 A HB . 16618 1 506 . 1 1 43 43 ALA C C 13 174.781 0.000 . 1 . . . . 43 A C . 16618 1 507 . 1 1 43 43 ALA CA C 13 56.673 0.000 . 1 . . . . 43 A CA . 16618 1 508 . 1 1 43 43 ALA CB C 13 18.364 0.000 . 1 . . . . 43 A CB . 16618 1 509 . 1 1 43 43 ALA N N 15 121.358 0.000 . 1 . . . . 43 A N . 16618 1 510 . 1 1 44 44 GLU H H 1 8.549 0.000 . 1 . . . . 44 E H . 16618 1 511 . 1 1 44 44 GLU HA H 1 3.962 0.000 . 1 . . . . 44 E HA . 16618 1 512 . 1 1 44 44 GLU HB2 H 1 2.089 0.000 . 2 . . . . 44 E HB2 . 16618 1 513 . 1 1 44 44 GLU HB3 H 1 1.998 0.000 . 2 . . . . 44 E HB3 . 16618 1 514 . 1 1 44 44 GLU HG2 H 1 2.226 0.000 . 2 . . . . 44 E HG2 . 16618 1 515 . 1 1 44 44 GLU HG3 H 1 2.346 0.000 . 2 . . . . 44 E HG3 . 16618 1 516 . 1 1 44 44 GLU C C 13 174.829 0.000 . 1 . . . . 44 E C . 16618 1 517 . 1 1 44 44 GLU CA C 13 60.311 0.000 . 1 . . . . 44 E CA . 16618 1 518 . 1 1 44 44 GLU CB C 13 29.130 0.000 . 1 . . . . 44 E CB . 16618 1 519 . 1 1 44 44 GLU CG C 13 36.473 0.000 . 1 . . . . 44 E CG . 16618 1 520 . 1 1 44 44 GLU N N 15 116.354 0.000 . 1 . . . . 44 E N . 16618 1 521 . 1 1 45 45 ALA H H 1 7.864 0.000 . 1 . . . . 45 A H . 16618 1 522 . 1 1 45 45 ALA HA H 1 4.094 0.000 . 1 . . . . 45 A HA . 16618 1 523 . 1 1 45 45 ALA HB1 H 1 1.443 0.000 . 1 . . . . 45 A HB . 16618 1 524 . 1 1 45 45 ALA HB2 H 1 1.443 0.000 . 1 . . . . 45 A HB . 16618 1 525 . 1 1 45 45 ALA HB3 H 1 1.443 0.000 . 1 . . . . 45 A HB . 16618 1 526 . 1 1 45 45 ALA C C 13 177.276 0.000 . 1 . . . . 45 A C . 16618 1 527 . 1 1 45 45 ALA CA C 13 54.816 0.000 . 1 . . . . 45 A CA . 16618 1 528 . 1 1 45 45 ALA CB C 13 18.130 0.000 . 1 . . . . 45 A CB . 16618 1 529 . 1 1 45 45 ALA N N 15 122.279 0.000 . 1 . . . . 45 A N . 16618 1 530 . 1 1 46 46 ARG H H 1 8.094 0.000 . 1 . . . . 46 R H . 16618 1 531 . 1 1 46 46 ARG HA H 1 3.930 0.000 . 1 . . . . 46 R HA . 16618 1 532 . 1 1 46 46 ARG HB2 H 1 1.241 0.000 . 2 . . . . 46 R HB2 . 16618 1 533 . 1 1 46 46 ARG HB3 H 1 0.787 0.000 . 2 . . . . 46 R HB3 . 16618 1 534 . 1 1 46 46 ARG HD2 H 1 3.044 0.000 . 2 . . . . 46 R HD2 . 16618 1 535 . 1 1 46 46 ARG HD3 H 1 2.897 0.000 . 2 . . . . 46 R HD3 . 16618 1 536 . 1 1 46 46 ARG HG2 H 1 1.232 0.000 . 2 . . . . 46 R HG2 . 16618 1 537 . 1 1 46 46 ARG HG3 H 1 1.397 0.000 . 2 . . . . 46 R HG3 . 16618 1 538 . 1 1 46 46 ARG C C 13 175.556 0.000 . 1 . . . . 46 R C . 16618 1 539 . 1 1 46 46 ARG CA C 13 58.030 0.000 . 1 . . . . 46 R CA . 16618 1 540 . 1 1 46 46 ARG CB C 13 29.257 0.000 . 1 . . . . 46 R CB . 16618 1 541 . 1 1 46 46 ARG CD C 13 42.768 0.000 . 1 . . . . 46 R CD . 16618 1 542 . 1 1 46 46 ARG CG C 13 26.293 0.000 . 1 . . . . 46 R CG . 16618 1 543 . 1 1 46 46 ARG N N 15 118.473 0.000 . 1 . . . . 46 R N . 16618 1 544 . 1 1 47 47 PHE H H 1 9.174 0.000 . 1 . . . . 47 F H . 16618 1 545 . 1 1 47 47 PHE HA H 1 3.929 0.000 . 1 . . . . 47 F HA . 16618 1 546 . 1 1 47 47 PHE HB2 H 1 3.046 0.000 . 2 . . . . 47 F HB2 . 16618 1 547 . 1 1 47 47 PHE HB3 H 1 3.457 0.000 . 2 . . . . 47 F HB3 . 16618 1 548 . 1 1 47 47 PHE HD1 H 1 7.126 0.000 . 3 . . . . 47 F HD . 16618 1 549 . 1 1 47 47 PHE HD2 H 1 7.126 0.000 . 3 . . . . 47 F HD . 16618 1 550 . 1 1 47 47 PHE HE1 H 1 7.345 0.000 . 3 . . . . 47 F HE . 16618 1 551 . 1 1 47 47 PHE HE2 H 1 7.345 0.000 . 3 . . . . 47 F HE . 16618 1 552 . 1 1 47 47 PHE C C 13 173.594 0.000 . 1 . . . . 47 F C . 16618 1 553 . 1 1 47 47 PHE CA C 13 62.072 0.000 . 1 . . . . 47 F CA . 16618 1 554 . 1 1 47 47 PHE CB C 13 38.854 0.000 . 1 . . . . 47 F CB . 16618 1 555 . 1 1 47 47 PHE CD1 C 13 131.657 0.000 . 3 . . . . 47 F CD1 . 16618 1 556 . 1 1 47 47 PHE CE1 C 13 130.566 0.000 . 3 . . . . 47 F CE1 . 16618 1 557 . 1 1 47 47 PHE CG C 13 138.000 0.000 . 1 . . . . 47 F CG . 16618 1 558 . 1 1 47 47 PHE N N 15 120.803 0.000 . 1 . . . . 47 F N . 16618 1 559 . 1 1 48 48 LYS H H 1 8.002 0.000 . 1 . . . . 48 K H . 16618 1 560 . 1 1 48 48 LYS HA H 1 3.948 0.000 . 1 . . . . 48 K HA . 16618 1 561 . 1 1 48 48 LYS HB2 H 1 2.004 0.000 . 2 . . . . 48 K HB2 . 16618 1 562 . 1 1 48 48 LYS HB3 H 1 1.925 0.000 . 2 . . . . 48 K HB3 . 16618 1 563 . 1 1 48 48 LYS HD2 H 1 1.733 0.000 . 2 . . . . 48 K HD2 . 16618 1 564 . 1 1 48 48 LYS HE3 H 1 3.030 0.000 . 2 . . . . 48 K HE3 . 16618 1 565 . 1 1 48 48 LYS HG2 H 1 1.724 0.000 . 2 . . . . 48 K HG2 . 16618 1 566 . 1 1 48 48 LYS HG3 H 1 1.533 0.000 . 2 . . . . 48 K HG3 . 16618 1 567 . 1 1 48 48 LYS C C 13 175.677 0.000 . 1 . . . . 48 K C . 16618 1 568 . 1 1 48 48 LYS CA C 13 59.784 0.000 . 1 . . . . 48 K CA . 16618 1 569 . 1 1 48 48 LYS CB C 13 32.244 0.000 . 1 . . . . 48 K CB . 16618 1 570 . 1 1 48 48 LYS CE C 13 41.754 0.000 . 1 . . . . 48 K CE . 16618 1 571 . 1 1 48 48 LYS CG C 13 25.458 0.000 . 1 . . . . 48 K CG . 16618 1 572 . 1 1 48 48 LYS N N 15 118.930 0.000 . 1 . . . . 48 K N . 16618 1 573 . 1 1 49 49 GLU H H 1 7.443 0.000 . 1 . . . . 49 E H . 16618 1 574 . 1 1 49 49 GLU HA H 1 4.175 0.000 . 1 . . . . 49 E HA . 16618 1 575 . 1 1 49 49 GLU HB2 H 1 2.077 0.000 . 2 . . . . 49 E HB2 . 16618 1 576 . 1 1 49 49 GLU HB3 H 1 2.196 0.000 . 2 . . . . 49 E HB3 . 16618 1 577 . 1 1 49 49 GLU HG2 H 1 2.336 0.000 . 2 . . . . 49 E HG2 . 16618 1 578 . 1 1 49 49 GLU HG3 H 1 2.437 0.000 . 2 . . . . 49 E HG3 . 16618 1 579 . 1 1 49 49 GLU C C 13 174.539 0.000 . 1 . . . . 49 E C . 16618 1 580 . 1 1 49 49 GLU CA C 13 59.120 0.000 . 1 . . . . 49 E CA . 16618 1 581 . 1 1 49 49 GLU CB C 13 29.575 0.000 . 1 . . . . 49 E CB . 16618 1 582 . 1 1 49 49 GLU CG C 13 36.769 0.000 . 1 . . . . 49 E CG . 16618 1 583 . 1 1 49 49 GLU N N 15 119.152 0.000 . 1 . . . . 49 E N . 16618 1 584 . 1 1 50 50 VAL H H 1 7.703 0.000 . 1 . . . . 50 V H . 16618 1 585 . 1 1 50 50 VAL HA H 1 3.499 0.000 . 1 . . . . 50 V HA . 16618 1 586 . 1 1 50 50 VAL HB H 1 2.073 0.000 . 1 . . . . 50 V HB . 16618 1 587 . 1 1 50 50 VAL HG11 H 1 1.041 0.000 . 2 . . . . 50 V HG1 . 16618 1 588 . 1 1 50 50 VAL HG12 H 1 1.041 0.000 . 2 . . . . 50 V HG1 . 16618 1 589 . 1 1 50 50 VAL HG13 H 1 1.041 0.000 . 2 . . . . 50 V HG1 . 16618 1 590 . 1 1 50 50 VAL HG21 H 1 1.103 0.000 . 2 . . . . 50 V HG2 . 16618 1 591 . 1 1 50 50 VAL HG22 H 1 1.103 0.000 . 2 . . . . 50 V HG2 . 16618 1 592 . 1 1 50 50 VAL HG23 H 1 1.103 0.000 . 2 . . . . 50 V HG2 . 16618 1 593 . 1 1 50 50 VAL C C 13 173.182 0.000 . 1 . . . . 50 V C . 16618 1 594 . 1 1 50 50 VAL CA C 13 66.372 0.000 . 1 . . . . 50 V CA . 16618 1 595 . 1 1 50 50 VAL CB C 13 31.356 0.000 . 1 . . . . 50 V CB . 16618 1 596 . 1 1 50 50 VAL CG1 C 13 21.988 0.000 . 2 . . . . 50 V CG1 . 16618 1 597 . 1 1 50 50 VAL CG2 C 13 23.912 0.000 . 2 . . . . 50 V CG2 . 16618 1 598 . 1 1 50 50 VAL N N 15 121.637 0.000 . 1 . . . . 50 V N . 16618 1 599 . 1 1 51 51 ALA H H 1 8.250 0.000 . 1 . . . . 51 A H . 16618 1 600 . 1 1 51 51 ALA HA H 1 3.958 0.000 . 1 . . . . 51 A HA . 16618 1 601 . 1 1 51 51 ALA HB1 H 1 1.284 0.000 . 1 . . . . 51 A HB . 16618 1 602 . 1 1 51 51 ALA HB2 H 1 1.284 0.000 . 1 . . . . 51 A HB . 16618 1 603 . 1 1 51 51 ALA HB3 H 1 1.284 0.000 . 1 . . . . 51 A HB . 16618 1 604 . 1 1 51 51 ALA C C 13 176.452 0.000 . 1 . . . . 51 A C . 16618 1 605 . 1 1 51 51 ALA CA C 13 55.429 0.000 . 1 . . . . 51 A CA . 16618 1 606 . 1 1 51 51 ALA CB C 13 17.657 0.000 . 1 . . . . 51 A CB . 16618 1 607 . 1 1 51 51 ALA N N 15 122.717 0.000 . 1 . . . . 51 A N . 16618 1 608 . 1 1 52 52 GLU H H 1 7.730 0.000 . 1 . . . . 52 E H . 16618 1 609 . 1 1 52 52 GLU HA H 1 3.819 0.000 . 1 . . . . 52 E HA . 16618 1 610 . 1 1 52 52 GLU HB2 H 1 2.155 0.000 . 2 . . . . 52 E HB2 . 16618 1 611 . 1 1 52 52 GLU HB3 H 1 2.060 0.000 . 2 . . . . 52 E HB3 . 16618 1 612 . 1 1 52 52 GLU HG2 H 1 1.965 0.000 . 2 . . . . 52 E HG2 . 16618 1 613 . 1 1 52 52 GLU HG3 H 1 2.376 0.000 . 2 . . . . 52 E HG3 . 16618 1 614 . 1 1 52 52 GLU C C 13 173.740 0.000 . 1 . . . . 52 E C . 16618 1 615 . 1 1 52 52 GLU CA C 13 58.946 0.000 . 1 . . . . 52 E CA . 16618 1 616 . 1 1 52 52 GLU CB C 13 29.626 0.000 . 1 . . . . 52 E CB . 16618 1 617 . 1 1 52 52 GLU CG C 13 35.931 0.000 . 1 . . . . 52 E CG . 16618 1 618 . 1 1 52 52 GLU N N 15 120.381 0.000 . 1 . . . . 52 E N . 16618 1 619 . 1 1 53 53 ALA H H 1 7.791 0.000 . 1 . . . . 53 A H . 16618 1 620 . 1 1 53 53 ALA HA H 1 2.729 0.000 . 1 . . . . 53 A HA . 16618 1 621 . 1 1 53 53 ALA HB1 H 1 1.389 0.000 . 1 . . . . 53 A HB . 16618 1 622 . 1 1 53 53 ALA HB2 H 1 1.389 0.000 . 1 . . . . 53 A HB . 16618 1 623 . 1 1 53 53 ALA HB3 H 1 1.389 0.000 . 1 . . . . 53 A HB . 16618 1 624 . 1 1 53 53 ALA C C 13 174.902 0.000 . 1 . . . . 53 A C . 16618 1 625 . 1 1 53 53 ALA CA C 13 54.159 0.000 . 1 . . . . 53 A CA . 16618 1 626 . 1 1 53 53 ALA CB C 13 18.691 0.000 . 1 . . . . 53 A CB . 16618 1 627 . 1 1 53 53 ALA N N 15 120.555 0.000 . 1 . . . . 53 A N . 16618 1 628 . 1 1 54 54 TRP H H 1 8.547 0.000 . 1 . . . . 54 W H . 16618 1 629 . 1 1 54 54 TRP HA H 1 4.013 0.000 . 1 . . . . 54 W HA . 16618 1 630 . 1 1 54 54 TRP HB2 H 1 2.793 0.000 . 2 . . . . 54 W HB2 . 16618 1 631 . 1 1 54 54 TRP HB3 H 1 2.669 0.000 . 2 . . . . 54 W HB3 . 16618 1 632 . 1 1 54 54 TRP HD1 H 1 6.666 0.000 . 1 . . . . 54 W HD1 . 16618 1 633 . 1 1 54 54 TRP HE1 H 1 9.570 0.000 . 1 . . . . 54 W HE1 . 16618 1 634 . 1 1 54 54 TRP HE3 H 1 6.540 0.000 . 1 . . . . 54 W HE3 . 16618 1 635 . 1 1 54 54 TRP HH2 H 1 6.941 0.000 . 1 . . . . 54 W HH2 . 16618 1 636 . 1 1 54 54 TRP HZ2 H 1 7.398 0.000 . 1 . . . . 54 W HZ2 . 16618 1 637 . 1 1 54 54 TRP HZ3 H 1 6.886 0.000 . 1 . . . . 54 W HZ3 . 16618 1 638 . 1 1 54 54 TRP C C 13 173.909 0.000 . 1 . . . . 54 W C . 16618 1 639 . 1 1 54 54 TRP CA C 13 58.876 0.000 . 1 . . . . 54 W CA . 16618 1 640 . 1 1 54 54 TRP CB C 13 30.274 0.000 . 1 . . . . 54 W CB . 16618 1 641 . 1 1 54 54 TRP CD1 C 13 126.962 0.000 . 1 . . . . 54 W CD1 . 16618 1 642 . 1 1 54 54 TRP CE2 C 13 130.000 0.000 . 1 . . . . 54 W CE2 . 16618 1 643 . 1 1 54 54 TRP CE3 C 13 119.225 0.000 . 1 . . . . 54 W CE3 . 16618 1 644 . 1 1 54 54 TRP CG C 13 110.000 0.000 . 1 . . . . 54 W CG . 16618 1 645 . 1 1 54 54 TRP CH2 C 13 122.781 0.000 . 1 . . . . 54 W CH2 . 16618 1 646 . 1 1 54 54 TRP CZ2 C 13 114.697 0.000 . 1 . . . . 54 W CZ2 . 16618 1 647 . 1 1 54 54 TRP CZ3 C 13 119.773 0.000 . 1 . . . . 54 W CZ3 . 16618 1 648 . 1 1 54 54 TRP N N 15 118.818 0.000 . 1 . . . . 54 W N . 16618 1 649 . 1 1 54 54 TRP NE1 N 15 128.500 0.000 . 1 . . . . 54 W NE1 . 16618 1 650 . 1 1 55 55 GLU H H 1 7.767 0.000 . 1 . . . . 55 E H . 16618 1 651 . 1 1 55 55 GLU HA H 1 3.282 0.000 . 1 . . . . 55 E HA . 16618 1 652 . 1 1 55 55 GLU HB2 H 1 1.978 0.000 . 2 . . . . 55 E HB2 . 16618 1 653 . 1 1 55 55 GLU HB3 H 1 1.896 0.000 . 2 . . . . 55 E HB3 . 16618 1 654 . 1 1 55 55 GLU HG2 H 1 2.138 0.000 . 2 . . . . 55 E HG2 . 16618 1 655 . 1 1 55 55 GLU HG3 H 1 2.274 0.000 . 2 . . . . 55 E HG3 . 16618 1 656 . 1 1 55 55 GLU C C 13 173.490 0.000 . 1 . . . . 55 E C . 16618 1 657 . 1 1 55 55 GLU CA C 13 59.211 0.000 . 1 . . . . 55 E CA . 16618 1 658 . 1 1 55 55 GLU CB C 13 28.876 0.000 . 1 . . . . 55 E CB . 16618 1 659 . 1 1 55 55 GLU CG C 13 35.971 0.000 . 1 . . . . 55 E CG . 16618 1 660 . 1 1 55 55 GLU N N 15 120.821 0.000 . 1 . . . . 55 E N . 16618 1 661 . 1 1 56 56 VAL H H 1 6.641 0.000 . 1 . . . . 56 V H . 16618 1 662 . 1 1 56 56 VAL HA H 1 3.283 0.000 . 1 . . . . 56 V HA . 16618 1 663 . 1 1 56 56 VAL HB H 1 1.096 0.000 . 1 . . . . 56 V HB . 16618 1 664 . 1 1 56 56 VAL HG11 H 1 0.441 0.000 . 2 . . . . 56 V HG1 . 16618 1 665 . 1 1 56 56 VAL HG12 H 1 0.441 0.000 . 2 . . . . 56 V HG1 . 16618 1 666 . 1 1 56 56 VAL HG13 H 1 0.441 0.000 . 2 . . . . 56 V HG1 . 16618 1 667 . 1 1 56 56 VAL HG21 H 1 0.637 0.000 . 2 . . . . 56 V HG2 . 16618 1 668 . 1 1 56 56 VAL HG22 H 1 0.637 0.000 . 2 . . . . 56 V HG2 . 16618 1 669 . 1 1 56 56 VAL HG23 H 1 0.637 0.000 . 2 . . . . 56 V HG2 . 16618 1 670 . 1 1 56 56 VAL C C 13 171.734 0.000 . 1 . . . . 56 V C . 16618 1 671 . 1 1 56 56 VAL CA C 13 65.736 0.000 . 1 . . . . 56 V CA . 16618 1 672 . 1 1 56 56 VAL CB C 13 31.609 0.000 . 1 . . . . 56 V CB . 16618 1 673 . 1 1 56 56 VAL CG1 C 13 20.959 0.000 . 2 . . . . 56 V CG1 . 16618 1 674 . 1 1 56 56 VAL CG2 C 13 21.816 0.000 . 2 . . . . 56 V CG2 . 16618 1 675 . 1 1 56 56 VAL N N 15 116.633 0.000 . 1 . . . . 56 V N . 16618 1 676 . 1 1 57 57 LEU H H 1 7.839 0.000 . 1 . . . . 57 L H . 16618 1 677 . 1 1 57 57 LEU HA H 1 3.595 0.000 . 1 . . . . 57 L HA . 16618 1 678 . 1 1 57 57 LEU HB2 H 1 1.390 0.000 . 2 . . . . 57 L HB2 . 16618 1 679 . 1 1 57 57 LEU HB3 H 1 1.188 0.000 . 2 . . . . 57 L HB3 . 16618 1 680 . 1 1 57 57 LEU HD11 H 1 0.320 0.000 . 2 . . . . 57 L HD1 . 16618 1 681 . 1 1 57 57 LEU HD12 H 1 0.320 0.000 . 2 . . . . 57 L HD1 . 16618 1 682 . 1 1 57 57 LEU HD13 H 1 0.320 0.000 . 2 . . . . 57 L HD1 . 16618 1 683 . 1 1 57 57 LEU HD21 H 1 0.289 0.000 . 2 . . . . 57 L HD2 . 16618 1 684 . 1 1 57 57 LEU HD22 H 1 0.289 0.000 . 2 . . . . 57 L HD2 . 16618 1 685 . 1 1 57 57 LEU HD23 H 1 0.289 0.000 . 2 . . . . 57 L HD2 . 16618 1 686 . 1 1 57 57 LEU HG H 1 1.485 0.000 . 1 . . . . 57 L HG . 16618 1 687 . 1 1 57 57 LEU C C 13 173.158 0.000 . 1 . . . . 57 L C . 16618 1 688 . 1 1 57 57 LEU CA C 13 56.569 0.000 . 1 . . . . 57 L CA . 16618 1 689 . 1 1 57 57 LEU CB C 13 41.979 0.000 . 1 . . . . 57 L CB . 16618 1 690 . 1 1 57 57 LEU CD1 C 13 25.300 0.000 . 2 . . . . 57 L CD1 . 16618 1 691 . 1 1 57 57 LEU CD2 C 13 22.200 0.000 . 2 . . . . 57 L CD2 . 16618 1 692 . 1 1 57 57 LEU CG C 13 25.910 0.000 . 1 . . . . 57 L CG . 16618 1 693 . 1 1 57 57 LEU N N 15 111.996 0.000 . 1 . . . . 57 L N . 16618 1 694 . 1 1 58 58 SER H H 1 7.421 0.000 . 1 . . . . 58 S H . 16618 1 695 . 1 1 58 58 SER HA H 1 3.463 0.000 . 1 . . . . 58 S HA . 16618 1 696 . 1 1 58 58 SER HB2 H 1 1.033 0.000 . 2 . . . . 58 S HB2 . 16618 1 697 . 1 1 58 58 SER HB3 H 1 2.822 0.000 . 2 . . . . 58 S HB3 . 16618 1 698 . 1 1 58 58 SER C C 13 169.053 0.000 . 1 . . . . 58 S C . 16618 1 699 . 1 1 58 58 SER CA C 13 58.702 0.000 . 1 . . . . 58 S CA . 16618 1 700 . 1 1 58 58 SER CB C 13 62.368 0.000 . 1 . . . . 58 S CB . 16618 1 701 . 1 1 58 58 SER N N 15 108.169 0.000 . 1 . . . . 58 S N . 16618 1 702 . 1 1 59 59 ASP H H 1 6.747 0.000 . 1 . . . . 59 D H . 16618 1 703 . 1 1 59 59 ASP HA H 1 4.756 0.000 . 1 . . . . 59 D HA . 16618 1 704 . 1 1 59 59 ASP HB2 H 1 2.386 0.000 . 2 . . . . 59 D HB2 . 16618 1 705 . 1 1 59 59 ASP HB3 H 1 2.645 0.000 . 2 . . . . 59 D HB3 . 16618 1 706 . 1 1 59 59 ASP C C 13 170.930 0.000 . 1 . . . . 59 D C . 16618 1 707 . 1 1 59 59 ASP CA C 13 52.227 0.000 . 1 . . . . 59 D CA . 16618 1 708 . 1 1 59 59 ASP CB C 13 44.153 0.000 . 1 . . . . 59 D CB . 16618 1 709 . 1 1 59 59 ASP CG C 13 178.000 0.000 . 1 . . . . 59 D CG . 16618 1 710 . 1 1 59 59 ASP N N 15 124.975 0.000 . 1 . . . . 59 D N . 16618 1 711 . 1 1 60 60 GLU H H 1 8.795 0.000 . 1 . . . . 60 E H . 16618 1 712 . 1 1 60 60 GLU HA H 1 3.892 0.000 . 1 . . . . 60 E HA . 16618 1 713 . 1 1 60 60 GLU HB2 H 1 2.004 0.000 . 2 . . . . 60 E HB2 . 16618 1 714 . 1 1 60 60 GLU HB3 H 1 2.059 0.000 . 2 . . . . 60 E HB3 . 16618 1 715 . 1 1 60 60 GLU HG2 H 1 2.298 0.000 . 2 . . . . 60 E HG2 . 16618 1 716 . 1 1 60 60 GLU HG3 H 1 2.379 0.000 . 2 . . . . 60 E HG3 . 16618 1 717 . 1 1 60 60 GLU C C 13 175.169 0.000 . 1 . . . . 60 E C . 16618 1 718 . 1 1 60 60 GLU CA C 13 60.455 0.000 . 1 . . . . 60 E CA . 16618 1 719 . 1 1 60 60 GLU CB C 13 29.638 0.000 . 1 . . . . 60 E CB . 16618 1 720 . 1 1 60 60 GLU CG C 13 36.060 0.000 . 1 . . . . 60 E CG . 16618 1 721 . 1 1 60 60 GLU N N 15 126.216 0.000 . 1 . . . . 60 E N . 16618 1 722 . 1 1 61 61 GLN H H 1 8.059 0.000 . 1 . . . . 61 Q H . 16618 1 723 . 1 1 61 61 GLN HA H 1 4.232 0.000 . 1 . . . . 61 Q HA . 16618 1 724 . 1 1 61 61 GLN HB2 H 1 2.138 0.000 . 2 . . . . 61 Q HB2 . 16618 1 725 . 1 1 61 61 GLN HB3 H 1 2.198 0.000 . 2 . . . . 61 Q HB3 . 16618 1 726 . 1 1 61 61 GLN HG2 H 1 2.393 0.000 . 2 . . . . 61 Q HG2 . 16618 1 727 . 1 1 61 61 GLN HG3 H 1 2.469 0.000 . 2 . . . . 61 Q HG3 . 16618 1 728 . 1 1 61 61 GLN C C 13 175.120 0.000 . 1 . . . . 61 Q C . 16618 1 729 . 1 1 61 61 GLN CA C 13 58.838 0.000 . 1 . . . . 61 Q CA . 16618 1 730 . 1 1 61 61 GLN CB C 13 28.177 0.000 . 1 . . . . 61 Q CB . 16618 1 731 . 1 1 61 61 GLN CG C 13 34.008 0.000 . 1 . . . . 61 Q CG . 16618 1 732 . 1 1 61 61 GLN N N 15 119.482 0.000 . 1 . . . . 61 Q N . 16618 1 733 . 1 1 62 62 ARG H H 1 8.668 0.000 . 1 . . . . 62 R H . 16618 1 734 . 1 1 62 62 ARG HA H 1 4.122 0.000 . 1 . . . . 62 R HA . 16618 1 735 . 1 1 62 62 ARG HB2 H 1 1.937 0.000 . 2 . . . . 62 R HB2 . 16618 1 736 . 1 1 62 62 ARG HB3 H 1 2.209 0.000 . 2 . . . . 62 R HB3 . 16618 1 737 . 1 1 62 62 ARG HD2 H 1 3.197 0.000 . 2 . . . . 62 R HD2 . 16618 1 738 . 1 1 62 62 ARG HG2 H 1 1.882 0.000 . 2 . . . . 62 R HG2 . 16618 1 739 . 1 1 62 62 ARG HG3 H 1 1.633 0.000 . 2 . . . . 62 R HG3 . 16618 1 740 . 1 1 62 62 ARG C C 13 176.162 0.000 . 1 . . . . 62 R C . 16618 1 741 . 1 1 62 62 ARG CA C 13 59.560 0.000 . 1 . . . . 62 R CA . 16618 1 742 . 1 1 62 62 ARG CB C 13 30.338 0.000 . 1 . . . . 62 R CB . 16618 1 743 . 1 1 62 62 ARG CG C 13 27.395 0.000 . 1 . . . . 62 R CG . 16618 1 744 . 1 1 62 62 ARG N N 15 122.714 0.000 . 1 . . . . 62 R N . 16618 1 745 . 1 1 63 63 ARG H H 1 9.421 0.000 . 1 . . . . 63 R H . 16618 1 746 . 1 1 63 63 ARG HA H 1 3.755 0.000 . 1 . . . . 63 R HA . 16618 1 747 . 1 1 63 63 ARG HB2 H 1 2.196 0.000 . 2 . . . . 63 R HB2 . 16618 1 748 . 1 1 63 63 ARG HB3 H 1 1.755 0.000 . 2 . . . . 63 R HB3 . 16618 1 749 . 1 1 63 63 ARG HD2 H 1 3.229 0.000 . 2 . . . . 63 R HD2 . 16618 1 750 . 1 1 63 63 ARG HD3 H 1 3.473 0.000 . 2 . . . . 63 R HD3 . 16618 1 751 . 1 1 63 63 ARG HG2 H 1 1.872 0.000 . 2 . . . . 63 R HG2 . 16618 1 752 . 1 1 63 63 ARG HG3 H 1 1.662 0.000 . 2 . . . . 63 R HG3 . 16618 1 753 . 1 1 63 63 ARG C C 13 173.497 0.000 . 1 . . . . 63 R C . 16618 1 754 . 1 1 63 63 ARG CA C 13 60.452 0.000 . 1 . . . . 63 R CA . 16618 1 755 . 1 1 63 63 ARG CB C 13 29.448 0.000 . 1 . . . . 63 R CB . 16618 1 756 . 1 1 63 63 ARG CD C 13 43.946 0.000 . 1 . . . . 63 R CD . 16618 1 757 . 1 1 63 63 ARG CG C 13 26.735 0.000 . 1 . . . . 63 R CG . 16618 1 758 . 1 1 63 63 ARG N N 15 123.503 0.000 . 1 . . . . 63 R N . 16618 1 759 . 1 1 64 64 ALA H H 1 7.675 0.000 . 1 . . . . 64 A H . 16618 1 760 . 1 1 64 64 ALA HA H 1 4.324 0.000 . 1 . . . . 64 A HA . 16618 1 761 . 1 1 64 64 ALA HB1 H 1 1.608 0.000 . 1 . . . . 64 A HB . 16618 1 762 . 1 1 64 64 ALA HB2 H 1 1.608 0.000 . 1 . . . . 64 A HB . 16618 1 763 . 1 1 64 64 ALA HB3 H 1 1.608 0.000 . 1 . . . . 64 A HB . 16618 1 764 . 1 1 64 64 ALA C C 13 177.518 0.000 . 1 . . . . 64 A C . 16618 1 765 . 1 1 64 64 ALA CA C 13 55.277 0.000 . 1 . . . . 64 A CA . 16618 1 766 . 1 1 64 64 ALA CB C 13 17.850 0.000 . 1 . . . . 64 A CB . 16618 1 767 . 1 1 64 64 ALA N N 15 121.032 0.000 . 1 . . . . 64 A N . 16618 1 768 . 1 1 65 65 GLU H H 1 7.912 0.000 . 1 . . . . 65 E H . 16618 1 769 . 1 1 65 65 GLU HA H 1 4.100 0.000 . 1 . . . . 65 E HA . 16618 1 770 . 1 1 65 65 GLU HB2 H 1 2.132 0.000 . 2 . . . . 65 E HB2 . 16618 1 771 . 1 1 65 65 GLU HB3 H 1 2.205 0.000 . 2 . . . . 65 E HB3 . 16618 1 772 . 1 1 65 65 GLU HG2 H 1 2.307 0.000 . 2 . . . . 65 E HG2 . 16618 1 773 . 1 1 65 65 GLU HG3 H 1 2.500 0.000 . 2 . . . . 65 E HG3 . 16618 1 774 . 1 1 65 65 GLU C C 13 175.217 0.000 . 1 . . . . 65 E C . 16618 1 775 . 1 1 65 65 GLU CA C 13 59.295 0.000 . 1 . . . . 65 E CA . 16618 1 776 . 1 1 65 65 GLU CB C 13 29.829 0.000 . 1 . . . . 65 E CB . 16618 1 777 . 1 1 65 65 GLU CG C 13 36.477 0.000 . 1 . . . . 65 E CG . 16618 1 778 . 1 1 65 65 GLU N N 15 119.487 0.000 . 1 . . . . 65 E N . 16618 1 779 . 1 1 66 66 TYR H H 1 8.502 0.000 . 1 . . . . 66 Y H . 16618 1 780 . 1 1 66 66 TYR HA H 1 4.371 0.000 . 1 . . . . 66 Y HA . 16618 1 781 . 1 1 66 66 TYR HB2 H 1 3.263 0.000 . 2 . . . . 66 Y HB2 . 16618 1 782 . 1 1 66 66 TYR HB3 H 1 3.136 0.000 . 2 . . . . 66 Y HB3 . 16618 1 783 . 1 1 66 66 TYR HD1 H 1 7.290 0.000 . 3 . . . . 66 Y HD . 16618 1 784 . 1 1 66 66 TYR HD2 H 1 7.290 0.000 . 3 . . . . 66 Y HD . 16618 1 785 . 1 1 66 66 TYR HE1 H 1 6.681 0.000 . 3 . . . . 66 Y HE . 16618 1 786 . 1 1 66 66 TYR HE2 H 1 6.681 0.000 . 3 . . . . 66 Y HE . 16618 1 787 . 1 1 66 66 TYR C C 13 173.134 0.000 . 1 . . . . 66 Y C . 16618 1 788 . 1 1 66 66 TYR CA C 13 61.783 0.000 . 1 . . . . 66 Y CA . 16618 1 789 . 1 1 66 66 TYR CB C 13 38.409 0.000 . 1 . . . . 66 Y CB . 16618 1 790 . 1 1 66 66 TYR CD1 C 13 133.046 0.000 . 3 . . . . 66 Y CD1 . 16618 1 791 . 1 1 66 66 TYR CE1 C 13 118.213 0.000 . 3 . . . . 66 Y CE1 . 16618 1 792 . 1 1 66 66 TYR CG C 13 130.000 0.000 . 1 . . . . 66 Y CG . 16618 1 793 . 1 1 66 66 TYR N N 15 123.131 0.000 . 1 . . . . 66 Y N . 16618 1 794 . 1 1 67 67 ASP H H 1 9.418 0.000 . 1 . . . . 67 D H . 16618 1 795 . 1 1 67 67 ASP HA H 1 4.469 0.000 . 1 . . . . 67 D HA . 16618 1 796 . 1 1 67 67 ASP HB2 H 1 2.656 0.000 . 2 . . . . 67 D HB2 . 16618 1 797 . 1 1 67 67 ASP HB3 H 1 2.866 0.000 . 2 . . . . 67 D HB3 . 16618 1 798 . 1 1 67 67 ASP C C 13 175.750 0.000 . 1 . . . . 67 D C . 16618 1 799 . 1 1 67 67 ASP CA C 13 57.650 0.000 . 1 . . . . 67 D CA . 16618 1 800 . 1 1 67 67 ASP CB C 13 40.061 0.000 . 1 . . . . 67 D CB . 16618 1 801 . 1 1 67 67 ASP CG C 13 178.000 0.000 . 1 . . . . 67 D CG . 16618 1 802 . 1 1 67 67 ASP N N 15 121.452 0.000 . 1 . . . . 67 D N . 16618 1 803 . 1 1 68 68 GLN H H 1 7.620 0.000 . 1 . . . . 68 Q H . 16618 1 804 . 1 1 68 68 GLN HA H 1 4.117 0.000 . 1 . . . . 68 Q HA . 16618 1 805 . 1 1 68 68 GLN HB2 H 1 2.192 0.000 . 2 . . . . 68 Q HB2 . 16618 1 806 . 1 1 68 68 GLN HB3 H 1 2.247 0.000 . 2 . . . . 68 Q HB3 . 16618 1 807 . 1 1 68 68 GLN C C 13 174.490 0.000 . 1 . . . . 68 Q C . 16618 1 808 . 1 1 68 68 GLN CA C 13 58.923 0.000 . 1 . . . . 68 Q CA . 16618 1 809 . 1 1 68 68 GLN CB C 13 28.431 0.000 . 1 . . . . 68 Q CB . 16618 1 810 . 1 1 68 68 GLN CG C 13 33.667 0.000 . 1 . . . . 68 Q CG . 16618 1 811 . 1 1 68 68 GLN N N 15 118.583 0.000 . 1 . . . . 68 Q N . 16618 1 812 . 1 1 69 69 MET H H 1 7.861 0.000 . 1 . . . . 69 M H . 16618 1 813 . 1 1 69 69 MET HA H 1 4.155 0.000 . 1 . . . . 69 M HA . 16618 1 814 . 1 1 69 69 MET HB2 H 1 2.305 0.000 . 2 . . . . 69 M HB2 . 16618 1 815 . 1 1 69 69 MET HB3 H 1 2.117 0.000 . 2 . . . . 69 M HB3 . 16618 1 816 . 1 1 69 69 MET HE1 H 1 2.207 0.000 . . . . . . 69 M HE . 16618 1 817 . 1 1 69 69 MET HE2 H 1 2.207 0.000 . . . . . . 69 M HE . 16618 1 818 . 1 1 69 69 MET HE3 H 1 2.207 0.000 . . . . . . 69 M HE . 16618 1 819 . 1 1 69 69 MET HG2 H 1 2.657 0.000 . 2 . . . . 69 M HG2 . 16618 1 820 . 1 1 69 69 MET HG3 H 1 2.855 0.000 . 2 . . . . 69 M HG3 . 16618 1 821 . 1 1 69 69 MET C C 13 175.169 0.000 . 1 . . . . 69 M C . 16618 1 822 . 1 1 69 69 MET CA C 13 58.550 0.000 . 1 . . . . 69 M CA . 16618 1 823 . 1 1 69 69 MET CB C 13 32.498 0.000 . 1 . . . . 69 M CB . 16618 1 824 . 1 1 69 69 MET CE C 13 17.044 0.000 . 1 . . . . 69 M CE . 16618 1 825 . 1 1 69 69 MET CG C 13 32.140 0.000 . 1 . . . . 69 M CG . 16618 1 826 . 1 1 69 69 MET N N 15 119.906 0.000 . 1 . . . . 69 M N . 16618 1 827 . 1 1 70 70 TRP H H 1 9.213 0.000 . 1 . . . . 70 W H . 16618 1 828 . 1 1 70 70 TRP HA H 1 3.941 0.000 . 1 . . . . 70 W HA . 16618 1 829 . 1 1 70 70 TRP HB2 H 1 2.728 0.000 . 2 . . . . 70 W HB2 . 16618 1 830 . 1 1 70 70 TRP HB3 H 1 3.137 0.000 . 2 . . . . 70 W HB3 . 16618 1 831 . 1 1 70 70 TRP HD1 H 1 7.210 0.000 . 1 . . . . 70 W HD1 . 16618 1 832 . 1 1 70 70 TRP HE1 H 1 10.047 0.000 . 1 . . . . 70 W HE1 . 16618 1 833 . 1 1 70 70 TRP HE3 H 1 6.869 0.000 . 1 . . . . 70 W HE3 . 16618 1 834 . 1 1 70 70 TRP HH2 H 1 7.132 0.000 . 1 . . . . 70 W HH2 . 16618 1 835 . 1 1 70 70 TRP HZ2 H 1 7.486 0.000 . 1 . . . . 70 W HZ2 . 16618 1 836 . 1 1 70 70 TRP HZ3 H 1 7.311 0.000 . 1 . . . . 70 W HZ3 . 16618 1 837 . 1 1 70 70 TRP C C 13 175.459 0.000 . 1 . . . . 70 W C . 16618 1 838 . 1 1 70 70 TRP CA C 13 60.629 0.000 . 1 . . . . 70 W CA . 16618 1 839 . 1 1 70 70 TRP CB C 13 29.256 0.000 . 1 . . . . 70 W CB . 16618 1 840 . 1 1 70 70 TRP CD1 C 13 127.000 0.000 . 1 . . . . 70 W CD1 . 16618 1 841 . 1 1 70 70 TRP CE3 C 13 121.838 0.000 . 1 . . . . 70 W CE3 . 16618 1 842 . 1 1 70 70 TRP CG C 13 110.000 0.000 . 1 . . . . 70 W CG . 16618 1 843 . 1 1 70 70 TRP CH2 C 13 124.268 0.000 . 1 . . . . 70 W CH2 . 16618 1 844 . 1 1 70 70 TRP CZ2 C 13 114.648 0.000 . 1 . . . . 70 W CZ2 . 16618 1 845 . 1 1 70 70 TRP CZ3 C 13 119.855 0.000 . 1 . . . . 70 W CZ3 . 16618 1 846 . 1 1 70 70 TRP N N 15 122.198 0.000 . 1 . . . . 70 W N . 16618 1 847 . 1 1 70 70 TRP NE1 N 15 129.950 0.000 . 1 . . . . 70 W NE1 . 16618 1 848 . 1 1 71 71 GLN H H 1 8.125 0.000 . 1 . . . . 71 Q H . 16618 1 849 . 1 1 71 71 GLN HA H 1 3.871 0.000 . 1 . . . . 71 Q HA . 16618 1 850 . 1 1 71 71 GLN HB2 H 1 2.008 0.000 . 2 . . . . 71 Q HB2 . 16618 1 851 . 1 1 71 71 GLN HB3 H 1 1.950 0.000 . 2 . . . . 71 Q HB3 . 16618 1 852 . 1 1 71 71 GLN HG2 H 1 2.374 0.000 . 2 . . . . 71 Q HG2 . 16618 1 853 . 1 1 71 71 GLN HG3 H 1 2.374 0.000 . 2 . . . . 71 Q HG3 . 16618 1 854 . 1 1 71 71 GLN C C 13 173.546 0.000 . 1 . . . . 71 Q C . 16618 1 855 . 1 1 71 71 GLN CA C 13 58.117 0.000 . 1 . . . . 71 Q CA . 16618 1 856 . 1 1 71 71 GLN CB C 13 28.113 0.000 . 1 . . . . 71 Q CB . 16618 1 857 . 1 1 71 71 GLN CG C 13 33.502 0.000 . 1 . . . . 71 Q CG . 16618 1 858 . 1 1 71 71 GLN N N 15 117.716 0.000 . 1 . . . . 71 Q N . 16618 1 859 . 1 1 72 72 HIS H H 1 7.430 0.000 . 1 . . . . 72 H H . 16618 1 860 . 1 1 72 72 HIS HA H 1 4.568 0.000 . 1 . . . . 72 H HA . 16618 1 861 . 1 1 72 72 HIS HB2 H 1 2.838 0.000 . 2 . . . . 72 H HB2 . 16618 1 862 . 1 1 72 72 HIS HB3 H 1 3.336 0.000 . 2 . . . . 72 H HB3 . 16618 1 863 . 1 1 72 72 HIS HD2 H 1 7.200 0.000 . 1 . . . . 72 H HD2 . 16618 1 864 . 1 1 72 72 HIS HE1 H 1 8.120 0.000 . 1 . . . . 72 H HE1 . 16618 1 865 . 1 1 72 72 HIS C C 13 172.020 0.000 . 1 . . . . 72 H C . 16618 1 866 . 1 1 72 72 HIS CA C 13 56.211 0.000 . 1 . . . . 72 H CA . 16618 1 867 . 1 1 72 72 HIS CB C 13 29.003 0.000 . 1 . . . . 72 H CB . 16618 1 868 . 1 1 72 72 HIS CD2 C 13 118.037 0.000 . 1 . . . . 72 H CD2 . 16618 1 869 . 1 1 72 72 HIS CE1 C 13 138.946 0.000 . 1 . . . . 72 H CE1 . 16618 1 870 . 1 1 72 72 HIS CG C 13 130.000 0.000 . 1 . . . . 72 H CG . 16618 1 871 . 1 1 72 72 HIS N N 15 116.155 0.000 . 1 . . . . 72 H N . 16618 1 872 . 1 1 73 73 ARG H H 1 7.268 0.000 . 1 . . . . 73 R H . 16618 1 873 . 1 1 73 73 ARG HA H 1 3.985 0.000 . 1 . . . . 73 R HA . 16618 1 874 . 1 1 73 73 ARG HB2 H 1 1.486 0.000 . 2 . . . . 73 R HB2 . 16618 1 875 . 1 1 73 73 ARG HB3 H 1 1.638 0.000 . 2 . . . . 73 R HB3 . 16618 1 876 . 1 1 73 73 ARG HD2 H 1 2.164 0.000 . 2 . . . . 73 R HD2 . 16618 1 877 . 1 1 73 73 ARG HD3 H 1 2.499 0.000 . 2 . . . . 73 R HD3 . 16618 1 878 . 1 1 73 73 ARG HG2 H 1 1.356 0.000 . 2 . . . . 73 R HG2 . 16618 1 879 . 1 1 73 73 ARG HG3 H 1 1.144 0.000 . 2 . . . . 73 R HG3 . 16618 1 880 . 1 1 73 73 ARG C C 13 172.020 0.000 . 1 . . . . 73 R C . 16618 1 881 . 1 1 73 73 ARG CA C 13 57.828 0.000 . 1 . . . . 73 R CA . 16618 1 882 . 1 1 73 73 ARG CB C 13 28.994 0.000 . 1 . . . . 73 R CB . 16618 1 883 . 1 1 73 73 ARG CD C 13 42.512 0.000 . 1 . . . . 73 R CD . 16618 1 884 . 1 1 73 73 ARG CG C 13 25.762 0.000 . 1 . . . . 73 R CG . 16618 1 885 . 1 1 73 73 ARG N N 15 120.018 0.000 . 1 . . . . 73 R N . 16618 1 stop_ save_