data_6108 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6108 _Entry.Title ; Solution structure of GlgS protein from E. coli ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2004-02-20 _Entry.Accession_date 2004-02-23 _Entry.Last_release_date 2004-06-30 _Entry.Original_release_date 2004-06-30 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _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 G. Kozlov . . . 6108 2 K. Gehring . . . 6108 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 6108 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 424 6108 '13C chemical shifts' 188 6108 '15N chemical shifts' 63 6108 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 . . 2004-06-30 2004-02-20 original author . 6108 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 6108 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 15161493 _Citation.Full_citation . _Citation.Title 'Structure of GlgS from Escherichia coli suggests a role in protein-protein interactions' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'BMC Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 2 _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 10 _Citation.Page_last 10 _Citation.Year 2004 _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 G. Kozlov . . . 6108 1 2 D. Elias . . . 6108 1 3 M. Cygler . . . 6108 1 4 K. Gehring . . . 6108 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'all-helical domain' 6108 1 'Structural Genomics' 6108 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_glgS _Assembly.Sf_category assembly _Assembly.Sf_framecode system_glgS _Assembly.Entry_ID 6108 _Assembly.ID 1 _Assembly.Name 'Glycogen synthesis protein glgS' _Assembly.BMRB_code . _Assembly.Number_of_components . _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 'all free' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 6108 1 stop_ 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 glgS 1 $glgS . . . native . . . . . 6108 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID . PDB 1RRZ . . . . . . 6108 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'Glycogen synthesis protein glgS' system 6108 1 glgS abbreviation 6108 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_glgS _Entity.Sf_category entity _Entity.Sf_framecode glgS _Entity.Entry_ID 6108 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name glgS _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MGSSHHHHHHSSGLVPRGSH MDHSLNSLNNFDFLARSFAR MHAEGRPVDILAVTGNMDEE HRTWFCARYAWYCQQMMQAR ELELEH ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 86 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-28 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 1RRZ . "Solution Structure Of Glgs Protein From E. Coli" . . . . . 100.00 86 100.00 100.00 1.97e-56 . . . . 6108 1 2 no DBJ BAA16577 . "predicted glycogen synthesis protein [Escherichia coli str. K-12 substr. W3110]" . . . . . 76.74 66 100.00 100.00 1.77e-41 . . . . 6108 1 3 no DBJ BAB37354 . "glycogen biosynthesis protein GlgS [Escherichia coli O157:H7 str. Sakai]" . . . . . 76.74 66 98.48 98.48 6.18e-41 . . . . 6108 1 4 no DBJ BAG78852 . "glycogen biosynthesis protein [Escherichia coli SE11]" . . . . . 76.74 66 100.00 100.00 1.77e-41 . . . . 6108 1 5 no DBJ BAI27331 . "predicted glycogen synthesis protein [Escherichia coli O26:H11 str. 11368]" . . . . . 76.74 66 100.00 100.00 1.77e-41 . . . . 6108 1 6 no DBJ BAI32446 . "predicted glycogen synthesis protein [Escherichia coli O103:H2 str. 12009]" . . . . . 76.74 66 100.00 100.00 1.77e-41 . . . . 6108 1 7 no EMBL CAA77940 . "GlgS [Escherichia coli K-12]" . . . . . 76.74 66 100.00 100.00 1.77e-41 . . . . 6108 1 8 no EMBL CAP77523 . "glycogen synthesis protein glgS [Escherichia coli LF82]" . . . . . 76.74 66 98.48 98.48 6.18e-41 . . . . 6108 1 9 no EMBL CAQ33386 . "predicted glycogen synthesis protein [Escherichia coli BL21(DE3)]" . . . . . 76.74 66 100.00 100.00 1.77e-41 . . . . 6108 1 10 no EMBL CAR00010 . "putative glycogen synthesis protein [Escherichia coli IAI1]" . . . . . 76.74 66 100.00 100.00 1.77e-41 . . . . 6108 1 11 no EMBL CAR04675 . "putative glycogen synthesis protein [Escherichia coli S88]" . . . . . 76.74 66 98.48 98.48 6.18e-41 . . . . 6108 1 12 no GB AAC76085 . "motility and biofilm regulator [Escherichia coli str. K-12 substr. MG1655]" . . . . . 76.74 66 100.00 100.00 1.77e-41 . . . . 6108 1 13 no GB AAG58183 . "glycogen biosynthesis, rpoS dependent [Escherichia coli O157:H7 str. EDL933]" . . . . . 76.74 68 98.48 98.48 6.51e-41 . . . . 6108 1 14 no GB AAN44566 . "glycogen biosynthesis protein GlgS [Shigella flexneri 2a str. 301]" . . . . . 76.74 66 98.48 100.00 7.76e-41 . . . . 6108 1 15 no GB AAN82242 . "Glycogen synthesis protein glgS [Escherichia coli CFT073]" . . . . . 76.74 68 98.48 98.48 6.51e-41 . . . . 6108 1 16 no GB AAP18379 . "glycogen biosynthesis protein GlgS [Shigella flexneri 2a str. 2457T]" . . . . . 76.74 66 98.48 100.00 7.76e-41 . . . . 6108 1 17 no REF NP_289624 . "glycogen synthesis protein GlgS [Escherichia coli O157:H7 str. EDL933]" . . . . . 76.74 68 98.48 98.48 6.51e-41 . . . . 6108 1 18 no REF NP_311958 . "glycogen synthesis protein GlgS [Escherichia coli O157:H7 str. Sakai]" . . . . . 76.74 66 98.48 98.48 6.18e-41 . . . . 6108 1 19 no REF NP_417521 . "motility and biofilm regulator [Escherichia coli str. K-12 substr. MG1655]" . . . . . 76.74 66 100.00 100.00 1.77e-41 . . . . 6108 1 20 no REF NP_708859 . "glycogen synthesis protein GlgS [Shigella flexneri 2a str. 301]" . . . . . 76.74 66 98.48 100.00 7.76e-41 . . . . 6108 1 21 no REF NP_755668 . "glycogen synthesis protein GlgS [Escherichia coli CFT073]" . . . . . 76.74 68 98.48 98.48 6.51e-41 . . . . 6108 1 22 no SP A7ZRT0 . "RecName: Full=Glycogen synthesis protein GlgS [Escherichia coli E24377A]" . . . . . 76.74 66 100.00 100.00 1.77e-41 . . . . 6108 1 23 no SP A8A4K4 . "RecName: Full=Glycogen synthesis protein GlgS [Escherichia coli HS]" . . . . . 76.74 66 100.00 100.00 1.77e-41 . . . . 6108 1 24 no SP B1IRR7 . "RecName: Full=Glycogen synthesis protein GlgS [Escherichia coli ATCC 8739]" . . . . . 76.74 66 100.00 100.00 1.77e-41 . . . . 6108 1 25 no SP B1LF40 . "RecName: Full=Glycogen synthesis protein GlgS [Escherichia coli SMS-3-5]" . . . . . 76.74 66 98.48 98.48 6.18e-41 . . . . 6108 1 26 no SP B1XG54 . "RecName: Full=Glycogen synthesis protein GlgS [Escherichia coli str. K-12 substr. DH10B]" . . . . . 76.74 66 100.00 100.00 1.77e-41 . . . . 6108 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID glgS common 6108 1 glgS abbreviation 6108 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 -20 MET . 6108 1 2 -19 GLY . 6108 1 3 -18 SER . 6108 1 4 -17 SER . 6108 1 5 -16 HIS . 6108 1 6 -15 HIS . 6108 1 7 -14 HIS . 6108 1 8 -13 HIS . 6108 1 9 -12 HIS . 6108 1 10 -11 HIS . 6108 1 11 -10 SER . 6108 1 12 -9 SER . 6108 1 13 -8 GLY . 6108 1 14 -7 LEU . 6108 1 15 -6 VAL . 6108 1 16 -5 PRO . 6108 1 17 -4 ARG . 6108 1 18 -3 GLY . 6108 1 19 -2 SER . 6108 1 20 -1 HIS . 6108 1 21 1 MET . 6108 1 22 2 ASP . 6108 1 23 3 HIS . 6108 1 24 4 SER . 6108 1 25 5 LEU . 6108 1 26 6 ASN . 6108 1 27 7 SER . 6108 1 28 8 LEU . 6108 1 29 9 ASN . 6108 1 30 10 ASN . 6108 1 31 11 PHE . 6108 1 32 12 ASP . 6108 1 33 13 PHE . 6108 1 34 14 LEU . 6108 1 35 15 ALA . 6108 1 36 16 ARG . 6108 1 37 17 SER . 6108 1 38 18 PHE . 6108 1 39 19 ALA . 6108 1 40 20 ARG . 6108 1 41 21 MET . 6108 1 42 22 HIS . 6108 1 43 23 ALA . 6108 1 44 24 GLU . 6108 1 45 25 GLY . 6108 1 46 26 ARG . 6108 1 47 27 PRO . 6108 1 48 28 VAL . 6108 1 49 29 ASP . 6108 1 50 30 ILE . 6108 1 51 31 LEU . 6108 1 52 32 ALA . 6108 1 53 33 VAL . 6108 1 54 34 THR . 6108 1 55 35 GLY . 6108 1 56 36 ASN . 6108 1 57 37 MET . 6108 1 58 38 ASP . 6108 1 59 39 GLU . 6108 1 60 40 GLU . 6108 1 61 41 HIS . 6108 1 62 42 ARG . 6108 1 63 43 THR . 6108 1 64 44 TRP . 6108 1 65 45 PHE . 6108 1 66 46 CYS . 6108 1 67 47 ALA . 6108 1 68 48 ARG . 6108 1 69 49 TYR . 6108 1 70 50 ALA . 6108 1 71 51 TRP . 6108 1 72 52 TYR . 6108 1 73 53 CYS . 6108 1 74 54 GLN . 6108 1 75 55 GLN . 6108 1 76 56 MET . 6108 1 77 57 MET . 6108 1 78 58 GLN . 6108 1 79 59 ALA . 6108 1 80 60 ARG . 6108 1 81 61 GLU . 6108 1 82 62 LEU . 6108 1 83 63 GLU . 6108 1 84 64 LEU . 6108 1 85 65 GLU . 6108 1 86 66 HIS . 6108 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 . MET 1 1 6108 1 . GLY 2 2 6108 1 . SER 3 3 6108 1 . SER 4 4 6108 1 . HIS 5 5 6108 1 . HIS 6 6 6108 1 . HIS 7 7 6108 1 . HIS 8 8 6108 1 . HIS 9 9 6108 1 . HIS 10 10 6108 1 . SER 11 11 6108 1 . SER 12 12 6108 1 . GLY 13 13 6108 1 . LEU 14 14 6108 1 . VAL 15 15 6108 1 . PRO 16 16 6108 1 . ARG 17 17 6108 1 . GLY 18 18 6108 1 . SER 19 19 6108 1 . HIS 20 20 6108 1 . MET 21 21 6108 1 . ASP 22 22 6108 1 . HIS 23 23 6108 1 . SER 24 24 6108 1 . LEU 25 25 6108 1 . ASN 26 26 6108 1 . SER 27 27 6108 1 . LEU 28 28 6108 1 . ASN 29 29 6108 1 . ASN 30 30 6108 1 . PHE 31 31 6108 1 . ASP 32 32 6108 1 . PHE 33 33 6108 1 . LEU 34 34 6108 1 . ALA 35 35 6108 1 . ARG 36 36 6108 1 . SER 37 37 6108 1 . PHE 38 38 6108 1 . ALA 39 39 6108 1 . ARG 40 40 6108 1 . MET 41 41 6108 1 . HIS 42 42 6108 1 . ALA 43 43 6108 1 . GLU 44 44 6108 1 . GLY 45 45 6108 1 . ARG 46 46 6108 1 . PRO 47 47 6108 1 . VAL 48 48 6108 1 . ASP 49 49 6108 1 . ILE 50 50 6108 1 . LEU 51 51 6108 1 . ALA 52 52 6108 1 . VAL 53 53 6108 1 . THR 54 54 6108 1 . GLY 55 55 6108 1 . ASN 56 56 6108 1 . MET 57 57 6108 1 . ASP 58 58 6108 1 . GLU 59 59 6108 1 . GLU 60 60 6108 1 . HIS 61 61 6108 1 . ARG 62 62 6108 1 . THR 63 63 6108 1 . TRP 64 64 6108 1 . PHE 65 65 6108 1 . CYS 66 66 6108 1 . ALA 67 67 6108 1 . ARG 68 68 6108 1 . TYR 69 69 6108 1 . ALA 70 70 6108 1 . TRP 71 71 6108 1 . TYR 72 72 6108 1 . CYS 73 73 6108 1 . GLN 74 74 6108 1 . GLN 75 75 6108 1 . MET 76 76 6108 1 . MET 77 77 6108 1 . GLN 78 78 6108 1 . ALA 79 79 6108 1 . ARG 80 80 6108 1 . GLU 81 81 6108 1 . LEU 82 82 6108 1 . GLU 83 83 6108 1 . LEU 84 84 6108 1 . GLU 85 85 6108 1 . HIS 86 86 6108 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 6108 _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 $glgS . 562 . . 'Escherichia coli' 'E. coli' . . Eubacteria . Escherichia coli . . . . . . . . . . . . . . . . . . . . . 6108 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 6108 _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 $glgS . 'recombinant technology' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6108 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 6108 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 glgS '[U-13C; U-15N]' . . 1 $glgS . . 1 . . mM . . . . 6108 1 2 'potassium phosphate' . . . . . . . 5 . . mM . . . . 6108 1 3 DTT . . . . . . . 1 . . mM . . . . 6108 1 4 'sodium azide' . . . . . . . 0.1 . . mM . . . . 6108 1 5 H2O . . . . . . . 90 . . % . . . . 6108 1 6 D2O . . . . . . . 10 . . % . . . . 6108 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 6108 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 glgS . . . 1 $glgS . . 1 . . mM . . . . 6108 2 2 'potassium phosphate' . . . . . . . 5 . . mM . . . . 6108 2 3 DTT . . . . . . . 1 . . mM . . . . 6108 2 4 'sodium azide' . . . . . . . 0.1 . . mM . . . . 6108 2 5 H2O . . . . . . . 90 . . % . . . . 6108 2 6 D2O . . . . . . . 10 . . % . . . . 6108 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 6108 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 glgS . . . 1 $glgS . . 1 . . mM . . . . 6108 3 2 'potassium phosphate' . . . . . . . 5 . . mM . . . . 6108 3 3 DTT . . . . . . . 1 . . mM . . . . 6108 3 4 'sodium azide' . . . . . . . 0.1 . . mM . . . . 6108 3 5 D2O . . . . . . . 100 . . % . . . . 6108 3 stop_ save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_1 _Sample_condition_list.Entry_ID 6108 _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 pH 6.7 0.1 n/a 6108 1 temperature 298 0.5 K 6108 1 'ionic strength' 5 . mM 6108 1 pressure 1 . atm 6108 1 stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Software.Sf_category software _Software.Sf_framecode XWINNMR _Software.Entry_ID 6108 _Software.ID 1 _Software.Name XWINNMR _Software.Version 2.1 _Software.Details 'Bruker Biospin' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 6108 1 processing 6108 1 stop_ save_ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 6108 _Software.ID 2 _Software.Name XEASY _Software.Version 1.3.13 _Software.Details Wuthrich loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 6108 2 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 6108 _Software.ID 3 _Software.Name CYANA _Software.Version 1.0.6 _Software.Details Guentert loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 6108 3 stop_ save_ save_Xplor-NIH _Software.Sf_category software _Software.Sf_framecode Xplor-NIH _Software.Entry_ID 6108 _Software.ID 4 _Software.Name Xplor-NIH _Software.Version 2.9.2 _Software.Details Clore loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 6108 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 6108 _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_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 6108 _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 NMR_spectrometer Bruker AVANCE . 500 . . . 6108 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 6108 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '3D 15N-separated NOESY' . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6108 1 2 '2D NOESY' . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6108 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 6108 _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 H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . 1 $entry_citation . . 1 $entry_citation 6108 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . 1 $entry_citation . . 1 $entry_citation 6108 1 C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . 1 $entry_citation . . 1 $entry_citation 6108 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_chemical_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 6108 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample_1 . 6108 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 22 22 ASP CA C 13 54.1 0.20 . 1 . . . . . . . . 6108 1 2 . 1 1 22 22 ASP HA H 1 4.65 0.01 . 1 . . . . . . . . 6108 1 3 . 1 1 22 22 ASP CB C 13 41.3 0.20 . 1 . . . . . . . . 6108 1 4 . 1 1 22 22 ASP HB2 H 1 2.63 0.01 . 2 . . . . . . . . 6108 1 5 . 1 1 22 22 ASP HB3 H 1 2.77 0.01 . 2 . . . . . . . . 6108 1 6 . 1 1 22 22 ASP C C 13 175.7 0.20 . 1 . . . . . . . . 6108 1 7 . 1 1 23 23 HIS N N 15 122.5 0.25 . 1 . . . . . . . . 6108 1 8 . 1 1 23 23 HIS H H 1 8.50 0.01 . 1 . . . . . . . . 6108 1 9 . 1 1 23 23 HIS CA C 13 56.4 0.20 . 1 . . . . . . . . 6108 1 10 . 1 1 23 23 HIS HA H 1 4.63 0.01 . 1 . . . . . . . . 6108 1 11 . 1 1 23 23 HIS CB C 13 30.1 0.20 . 1 . . . . . . . . 6108 1 12 . 1 1 23 23 HIS HB2 H 1 3.04 0.01 . 2 . . . . . . . . 6108 1 13 . 1 1 23 23 HIS HB3 H 1 3.26 0.01 . 2 . . . . . . . . 6108 1 14 . 1 1 23 23 HIS HD2 H 1 8.00 0.01 . 1 . . . . . . . . 6108 1 15 . 1 1 23 23 HIS HE1 H 1 7.08 0.01 . 1 . . . . . . . . 6108 1 16 . 1 1 23 23 HIS C C 13 175.4 0.20 . 1 . . . . . . . . 6108 1 17 . 1 1 24 24 SER N N 15 117.7 0.25 . 1 . . . . . . . . 6108 1 18 . 1 1 24 24 SER H H 1 8.49 0.01 . 1 . . . . . . . . 6108 1 19 . 1 1 24 24 SER CA C 13 59.1 0.20 . 1 . . . . . . . . 6108 1 20 . 1 1 24 24 SER HA H 1 4.38 0.01 . 1 . . . . . . . . 6108 1 21 . 1 1 24 24 SER CB C 13 63.8 0.20 . 1 . . . . . . . . 6108 1 22 . 1 1 24 24 SER HB2 H 1 3.96 0.01 . 1 . . . . . . . . 6108 1 23 . 1 1 24 24 SER HB3 H 1 3.96 0.01 . 1 . . . . . . . . 6108 1 24 . 1 1 24 24 SER C C 13 174.9 0.20 . 1 . . . . . . . . 6108 1 25 . 1 1 25 25 LEU N N 15 124.3 0.25 . 1 . . . . . . . . 6108 1 26 . 1 1 25 25 LEU H H 1 8.31 0.01 . 1 . . . . . . . . 6108 1 27 . 1 1 25 25 LEU CA C 13 56.3 0.20 . 1 . . . . . . . . 6108 1 28 . 1 1 25 25 LEU HA H 1 4.20 0.01 . 1 . . . . . . . . 6108 1 29 . 1 1 25 25 LEU CB C 13 41.7 0.20 . 1 . . . . . . . . 6108 1 30 . 1 1 25 25 LEU HB2 H 1 1.59 0.01 . 1 . . . . . . . . 6108 1 31 . 1 1 25 25 LEU HB3 H 1 1.59 0.01 . 1 . . . . . . . . 6108 1 32 . 1 1 25 25 LEU HG H 1 1.59 0.01 . 1 . . . . . . . . 6108 1 33 . 1 1 25 25 LEU HD11 H 1 0.79 0.01 . 2 . . . . . . . . 6108 1 34 . 1 1 25 25 LEU HD12 H 1 0.79 0.01 . 2 . . . . . . . . 6108 1 35 . 1 1 25 25 LEU HD13 H 1 0.79 0.01 . 2 . . . . . . . . 6108 1 36 . 1 1 25 25 LEU HD21 H 1 0.87 0.01 . 2 . . . . . . . . 6108 1 37 . 1 1 25 25 LEU HD22 H 1 0.87 0.01 . 2 . . . . . . . . 6108 1 38 . 1 1 25 25 LEU HD23 H 1 0.87 0.01 . 2 . . . . . . . . 6108 1 39 . 1 1 25 25 LEU C C 13 177.6 0.20 . 1 . . . . . . . . 6108 1 40 . 1 1 26 26 ASN N N 15 118.5 0.25 . 1 . . . . . . . . 6108 1 41 . 1 1 26 26 ASN H H 1 8.35 0.01 . 1 . . . . . . . . 6108 1 42 . 1 1 26 26 ASN CA C 13 54.3 0.20 . 1 . . . . . . . . 6108 1 43 . 1 1 26 26 ASN HA H 1 4.63 0.01 . 1 . . . . . . . . 6108 1 44 . 1 1 26 26 ASN CB C 13 38.5 0.20 . 1 . . . . . . . . 6108 1 45 . 1 1 26 26 ASN HB2 H 1 2.80 0.01 . 1 . . . . . . . . 6108 1 46 . 1 1 26 26 ASN HB3 H 1 2.80 0.01 . 1 . . . . . . . . 6108 1 47 . 1 1 26 26 ASN HD21 H 1 6.97 0.01 . 2 . . . . . . . . 6108 1 48 . 1 1 26 26 ASN HD22 H 1 7.68 0.01 . 2 . . . . . . . . 6108 1 49 . 1 1 26 26 ASN C C 13 176.0 0.20 . 1 . . . . . . . . 6108 1 50 . 1 1 27 27 SER N N 15 116.1 0.25 . 1 . . . . . . . . 6108 1 51 . 1 1 27 27 SER H H 1 8.03 0.01 . 1 . . . . . . . . 6108 1 52 . 1 1 27 27 SER CA C 13 59.6 0.20 . 1 . . . . . . . . 6108 1 53 . 1 1 27 27 SER HA H 1 4.34 0.01 . 1 . . . . . . . . 6108 1 54 . 1 1 27 27 SER CB C 13 63.5 0.20 . 1 . . . . . . . . 6108 1 55 . 1 1 27 27 SER HB2 H 1 3.91 0.01 . 1 . . . . . . . . 6108 1 56 . 1 1 27 27 SER HB3 H 1 3.91 0.01 . 1 . . . . . . . . 6108 1 57 . 1 1 27 27 SER C C 13 175.6 0.20 . 1 . . . . . . . . 6108 1 58 . 1 1 28 28 LEU N N 15 123.1 0.25 . 1 . . . . . . . . 6108 1 59 . 1 1 28 28 LEU H H 1 8.25 0.01 . 1 . . . . . . . . 6108 1 60 . 1 1 28 28 LEU CA C 13 57.1 0.20 . 1 . . . . . . . . 6108 1 61 . 1 1 28 28 LEU HA H 1 4.20 0.01 . 1 . . . . . . . . 6108 1 62 . 1 1 28 28 LEU CB C 13 41.3 0.20 . 1 . . . . . . . . 6108 1 63 . 1 1 28 28 LEU HB2 H 1 1.36 0.01 . 2 . . . . . . . . 6108 1 64 . 1 1 28 28 LEU HB3 H 1 1.58 0.01 . 2 . . . . . . . . 6108 1 65 . 1 1 28 28 LEU HG H 1 1.46 0.01 . 1 . . . . . . . . 6108 1 66 . 1 1 28 28 LEU HD11 H 1 0.33 0.01 . 2 . . . . . . . . 6108 1 67 . 1 1 28 28 LEU HD12 H 1 0.33 0.01 . 2 . . . . . . . . 6108 1 68 . 1 1 28 28 LEU HD13 H 1 0.33 0.01 . 2 . . . . . . . . 6108 1 69 . 1 1 28 28 LEU HD21 H 1 0.47 0.01 . 2 . . . . . . . . 6108 1 70 . 1 1 28 28 LEU HD22 H 1 0.47 0.01 . 2 . . . . . . . . 6108 1 71 . 1 1 28 28 LEU HD23 H 1 0.47 0.01 . 2 . . . . . . . . 6108 1 72 . 1 1 28 28 LEU C C 13 178.4 0.20 . 1 . . . . . . . . 6108 1 73 . 1 1 29 29 ASN N N 15 118.7 0.25 . 1 . . . . . . . . 6108 1 74 . 1 1 29 29 ASN H H 1 8.30 0.01 . 1 . . . . . . . . 6108 1 75 . 1 1 29 29 ASN CA C 13 55.7 0.20 . 1 . . . . . . . . 6108 1 76 . 1 1 29 29 ASN HA H 1 4.36 0.01 . 1 . . . . . . . . 6108 1 77 . 1 1 29 29 ASN CB C 13 38.2 0.20 . 1 . . . . . . . . 6108 1 78 . 1 1 29 29 ASN HB2 H 1 2.87 0.01 . 1 . . . . . . . . 6108 1 79 . 1 1 29 29 ASN HB3 H 1 2.87 0.01 . 1 . . . . . . . . 6108 1 80 . 1 1 29 29 ASN HD21 H 1 6.93 0.01 . 2 . . . . . . . . 6108 1 81 . 1 1 29 29 ASN HD22 H 1 7.71 0.01 . 2 . . . . . . . . 6108 1 82 . 1 1 30 30 ASN N N 15 119.5 0.25 . 1 . . . . . . . . 6108 1 83 . 1 1 30 30 ASN H H 1 8.28 0.01 . 1 . . . . . . . . 6108 1 84 . 1 1 30 30 ASN CA C 13 55.7 0.20 . 1 . . . . . . . . 6108 1 85 . 1 1 30 30 ASN HA H 1 4.70 0.01 . 1 . . . . . . . . 6108 1 86 . 1 1 30 30 ASN CB C 13 38.1 0.20 . 1 . . . . . . . . 6108 1 87 . 1 1 30 30 ASN HB2 H 1 2.79 0.01 . 2 . . . . . . . . 6108 1 88 . 1 1 30 30 ASN HB3 H 1 2.78 0.01 . 2 . . . . . . . . 6108 1 89 . 1 1 30 30 ASN HD21 H 1 6.96 0.01 . 2 . . . . . . . . 6108 1 90 . 1 1 30 30 ASN HD22 H 1 7.67 0.01 . 2 . . . . . . . . 6108 1 91 . 1 1 30 30 ASN C C 13 178.3 0.20 . 1 . . . . . . . . 6108 1 92 . 1 1 31 31 PHE N N 15 119.8 0.25 . 1 . . . . . . . . 6108 1 93 . 1 1 31 31 PHE H H 1 8.24 0.01 . 1 . . . . . . . . 6108 1 94 . 1 1 31 31 PHE CA C 13 61.7 0.20 . 1 . . . . . . . . 6108 1 95 . 1 1 31 31 PHE HA H 1 4.67 0.01 . 1 . . . . . . . . 6108 1 96 . 1 1 31 31 PHE CB C 13 39.5 0.20 . 1 . . . . . . . . 6108 1 97 . 1 1 31 31 PHE HB2 H 1 3.51 0.01 . 2 . . . . . . . . 6108 1 98 . 1 1 31 31 PHE HB3 H 1 3.65 0.01 . 2 . . . . . . . . 6108 1 99 . 1 1 31 31 PHE HD1 H 1 7.38 0.01 . 3 . . . . . . . . 6108 1 100 . 1 1 31 31 PHE HE1 H 1 7.23 0.01 . 3 . . . . . . . . 6108 1 101 . 1 1 31 31 PHE C C 13 177.9 0.20 . 1 . . . . . . . . 6108 1 102 . 1 1 32 32 ASP N N 15 122.3 0.25 . 1 . . . . . . . . 6108 1 103 . 1 1 32 32 ASP H H 1 8.93 0.01 . 1 . . . . . . . . 6108 1 104 . 1 1 32 32 ASP CA C 13 59.1 0.20 . 1 . . . . . . . . 6108 1 105 . 1 1 32 32 ASP HA H 1 4.77 0.01 . 1 . . . . . . . . 6108 1 106 . 1 1 32 32 ASP CB C 13 43.0 0.20 . 1 . . . . . . . . 6108 1 107 . 1 1 32 32 ASP HB2 H 1 3.23 0.01 . 1 . . . . . . . . 6108 1 108 . 1 1 32 32 ASP HB3 H 1 3.23 0.01 . 1 . . . . . . . . 6108 1 109 . 1 1 32 32 ASP C C 13 177.2 0.20 . 1 . . . . . . . . 6108 1 110 . 1 1 33 33 PHE N N 15 118.8 0.25 . 1 . . . . . . . . 6108 1 111 . 1 1 33 33 PHE H H 1 8.25 0.01 . 1 . . . . . . . . 6108 1 112 . 1 1 33 33 PHE CA C 13 61.2 0.20 . 1 . . . . . . . . 6108 1 113 . 1 1 33 33 PHE HA H 1 4.28 0.01 . 1 . . . . . . . . 6108 1 114 . 1 1 33 33 PHE CB C 13 38.7 0.20 . 1 . . . . . . . . 6108 1 115 . 1 1 33 33 PHE HB2 H 1 3.30 0.01 . 2 . . . . . . . . 6108 1 116 . 1 1 33 33 PHE HB3 H 1 3.43 0.01 . 2 . . . . . . . . 6108 1 117 . 1 1 33 33 PHE HD1 H 1 7.26 0.01 . 3 . . . . . . . . 6108 1 118 . 1 1 33 33 PHE HE1 H 1 7.21 0.01 . 3 . . . . . . . . 6108 1 119 . 1 1 33 33 PHE C C 13 179.0 0.20 . 1 . . . . . . . . 6108 1 120 . 1 1 34 34 LEU N N 15 122.7 0.25 . 1 . . . . . . . . 6108 1 121 . 1 1 34 34 LEU H H 1 8.25 0.01 . 1 . . . . . . . . 6108 1 122 . 1 1 34 34 LEU CA C 13 58.1 0.20 . 1 . . . . . . . . 6108 1 123 . 1 1 34 34 LEU HA H 1 3.91 0.01 . 1 . . . . . . . . 6108 1 124 . 1 1 34 34 LEU CB C 13 42.4 0.20 . 1 . . . . . . . . 6108 1 125 . 1 1 34 34 LEU HB2 H 1 1.93 0.01 . 2 . . . . . . . . 6108 1 126 . 1 1 34 34 LEU HB3 H 1 2.10 0.01 . 2 . . . . . . . . 6108 1 127 . 1 1 34 34 LEU HG H 1 1.78 0.01 . 1 . . . . . . . . 6108 1 128 . 1 1 34 34 LEU HD11 H 1 0.73 0.01 . 2 . . . . . . . . 6108 1 129 . 1 1 34 34 LEU HD12 H 1 0.73 0.01 . 2 . . . . . . . . 6108 1 130 . 1 1 34 34 LEU HD13 H 1 0.73 0.01 . 2 . . . . . . . . 6108 1 131 . 1 1 34 34 LEU HD21 H 1 0.78 0.01 . 2 . . . . . . . . 6108 1 132 . 1 1 34 34 LEU HD22 H 1 0.78 0.01 . 2 . . . . . . . . 6108 1 133 . 1 1 34 34 LEU HD23 H 1 0.78 0.01 . 2 . . . . . . . . 6108 1 134 . 1 1 34 34 LEU C C 13 177.9 0.20 . 1 . . . . . . . . 6108 1 135 . 1 1 35 35 ALA N N 15 123.2 0.25 . 1 . . . . . . . . 6108 1 136 . 1 1 35 35 ALA H H 1 8.61 0.01 . 1 . . . . . . . . 6108 1 137 . 1 1 35 35 ALA CA C 13 56.5 0.20 . 1 . . . . . . . . 6108 1 138 . 1 1 35 35 ALA HA H 1 4.01 0.01 . 1 . . . . . . . . 6108 1 139 . 1 1 35 35 ALA HB1 H 1 1.38 0.01 . 1 . . . . . . . . 6108 1 140 . 1 1 35 35 ALA HB2 H 1 1.38 0.01 . 1 . . . . . . . . 6108 1 141 . 1 1 35 35 ALA HB3 H 1 1.38 0.01 . 1 . . . . . . . . 6108 1 142 . 1 1 35 35 ALA CB C 13 17.0 0.20 . 1 . . . . . . . . 6108 1 143 . 1 1 35 35 ALA C C 13 179.0 0.20 . 1 . . . . . . . . 6108 1 144 . 1 1 36 36 ARG N N 15 119.1 0.25 . 1 . . . . . . . . 6108 1 145 . 1 1 36 36 ARG H H 1 8.33 0.01 . 1 . . . . . . . . 6108 1 146 . 1 1 36 36 ARG CA C 13 59.8 0.20 . 1 . . . . . . . . 6108 1 147 . 1 1 36 36 ARG HA H 1 3.13 0.01 . 1 . . . . . . . . 6108 1 148 . 1 1 36 36 ARG CB C 13 30.1 0.20 . 1 . . . . . . . . 6108 1 149 . 1 1 36 36 ARG HB2 H 1 1.43 0.01 . 1 . . . . . . . . 6108 1 150 . 1 1 36 36 ARG HB3 H 1 1.43 0.01 . 1 . . . . . . . . 6108 1 151 . 1 1 36 36 ARG HG2 H 1 0.78 0.01 . 2 . . . . . . . . 6108 1 152 . 1 1 36 36 ARG HG3 H 1 1.08 0.01 . 2 . . . . . . . . 6108 1 153 . 1 1 36 36 ARG HD2 H 1 2.98 0.01 . 1 . . . . . . . . 6108 1 154 . 1 1 36 36 ARG HD3 H 1 2.98 0.01 . 1 . . . . . . . . 6108 1 155 . 1 1 36 36 ARG C C 13 178.4 0.20 . 1 . . . . . . . . 6108 1 156 . 1 1 37 37 SER N N 15 116.5 0.25 . 1 . . . . . . . . 6108 1 157 . 1 1 37 37 SER H H 1 8.05 0.01 . 1 . . . . . . . . 6108 1 158 . 1 1 37 37 SER CA C 13 62.3 0.20 . 1 . . . . . . . . 6108 1 159 . 1 1 37 37 SER HA H 1 4.06 0.01 . 1 . . . . . . . . 6108 1 160 . 1 1 37 37 SER CB C 13 62.7 0.20 . 1 . . . . . . . . 6108 1 161 . 1 1 37 37 SER HB2 H 1 3.63 0.01 . 2 . . . . . . . . 6108 1 162 . 1 1 37 37 SER HB3 H 1 3.83 0.01 . 2 . . . . . . . . 6108 1 163 . 1 1 37 37 SER C C 13 177.2 0.20 . 1 . . . . . . . . 6108 1 164 . 1 1 38 38 PHE N N 15 121.8 0.25 . 1 . . . . . . . . 6108 1 165 . 1 1 38 38 PHE H H 1 8.68 0.01 . 1 . . . . . . . . 6108 1 166 . 1 1 38 38 PHE CA C 13 60.7 0.20 . 1 . . . . . . . . 6108 1 167 . 1 1 38 38 PHE HA H 1 4.71 0.01 . 1 . . . . . . . . 6108 1 168 . 1 1 38 38 PHE CB C 13 38.1 0.20 . 1 . . . . . . . . 6108 1 169 . 1 1 38 38 PHE HB2 H 1 3.33 0.01 . 1 . . . . . . . . 6108 1 170 . 1 1 38 38 PHE HB3 H 1 3.33 0.01 . 1 . . . . . . . . 6108 1 171 . 1 1 38 38 PHE HZ H 1 7.02 0.01 . 1 . . . . . . . . 6108 1 172 . 1 1 38 38 PHE HD1 H 1 7.38 0.01 . 3 . . . . . . . . 6108 1 173 . 1 1 38 38 PHE HE1 H 1 7.31 0.01 . 3 . . . . . . . . 6108 1 174 . 1 1 38 38 PHE C C 13 178.6 0.20 . 1 . . . . . . . . 6108 1 175 . 1 1 39 39 ALA N N 15 126.0 0.25 . 1 . . . . . . . . 6108 1 176 . 1 1 39 39 ALA H H 1 8.68 0.01 . 1 . . . . . . . . 6108 1 177 . 1 1 39 39 ALA CA C 13 55.7 0.20 . 1 . . . . . . . . 6108 1 178 . 1 1 39 39 ALA HA H 1 4.40 0.01 . 1 . . . . . . . . 6108 1 179 . 1 1 39 39 ALA HB1 H 1 1.56 0.01 . 1 . . . . . . . . 6108 1 180 . 1 1 39 39 ALA HB2 H 1 1.56 0.01 . 1 . . . . . . . . 6108 1 181 . 1 1 39 39 ALA HB3 H 1 1.56 0.01 . 1 . . . . . . . . 6108 1 182 . 1 1 39 39 ALA CB C 13 19.8 0.20 . 1 . . . . . . . . 6108 1 183 . 1 1 39 39 ALA C C 13 179.1 0.20 . 1 . . . . . . . . 6108 1 184 . 1 1 40 40 ARG N N 15 120.2 0.25 . 1 . . . . . . . . 6108 1 185 . 1 1 40 40 ARG H H 1 8.16 0.01 . 1 . . . . . . . . 6108 1 186 . 1 1 40 40 ARG CA C 13 59.3 0.20 . 1 . . . . . . . . 6108 1 187 . 1 1 40 40 ARG HA H 1 4.08 0.01 . 1 . . . . . . . . 6108 1 188 . 1 1 40 40 ARG CB C 13 29.2 0.20 . 1 . . . . . . . . 6108 1 189 . 1 1 40 40 ARG HB2 H 1 1.89 0.01 . 2 . . . . . . . . 6108 1 190 . 1 1 40 40 ARG HB3 H 1 2.06 0.01 . 2 . . . . . . . . 6108 1 191 . 1 1 40 40 ARG HG2 H 1 1.58 0.01 . 2 . . . . . . . . 6108 1 192 . 1 1 40 40 ARG HG3 H 1 1.68 0.01 . 2 . . . . . . . . 6108 1 193 . 1 1 40 40 ARG HD2 H 1 3.23 0.01 . 1 . . . . . . . . 6108 1 194 . 1 1 40 40 ARG HD3 H 1 3.23 0.01 . 1 . . . . . . . . 6108 1 195 . 1 1 40 40 ARG C C 13 178.2 0.20 . 1 . . . . . . . . 6108 1 196 . 1 1 41 41 MET N N 15 118.1 0.25 . 1 . . . . . . . . 6108 1 197 . 1 1 41 41 MET H H 1 7.65 0.01 . 1 . . . . . . . . 6108 1 198 . 1 1 41 41 MET CA C 13 59.6 0.20 . 1 . . . . . . . . 6108 1 199 . 1 1 41 41 MET HA H 1 4.08 0.01 . 1 . . . . . . . . 6108 1 200 . 1 1 41 41 MET CB C 13 32.5 0.20 . 1 . . . . . . . . 6108 1 201 . 1 1 41 41 MET HB2 H 1 2.05 0.01 . 2 . . . . . . . . 6108 1 202 . 1 1 41 41 MET HB3 H 1 2.04 0.01 . 2 . . . . . . . . 6108 1 203 . 1 1 41 41 MET HG2 H 1 2.43 0.01 . 2 . . . . . . . . 6108 1 204 . 1 1 41 41 MET HG3 H 1 2.53 0.01 . 2 . . . . . . . . 6108 1 205 . 1 1 41 41 MET C C 13 177.8 0.20 . 1 . . . . . . . . 6108 1 206 . 1 1 42 42 HIS N N 15 120.3 0.25 . 1 . . . . . . . . 6108 1 207 . 1 1 42 42 HIS H H 1 8.39 0.01 . 1 . . . . . . . . 6108 1 208 . 1 1 42 42 HIS CA C 13 59.9 0.20 . 1 . . . . . . . . 6108 1 209 . 1 1 42 42 HIS HA H 1 4.40 0.01 . 1 . . . . . . . . 6108 1 210 . 1 1 42 42 HIS CB C 13 29.7 0.20 . 1 . . . . . . . . 6108 1 211 . 1 1 42 42 HIS HB2 H 1 3.63 0.01 . 2 . . . . . . . . 6108 1 212 . 1 1 42 42 HIS HB3 H 1 3.73 0.01 . 2 . . . . . . . . 6108 1 213 . 1 1 42 42 HIS HD2 H 1 8.00 0.01 . 1 . . . . . . . . 6108 1 214 . 1 1 42 42 HIS HE1 H 1 6.03 0.01 . 1 . . . . . . . . 6108 1 215 . 1 1 42 42 HIS C C 13 179.5 0.20 . 1 . . . . . . . . 6108 1 216 . 1 1 43 43 ALA N N 15 125.1 0.25 . 1 . . . . . . . . 6108 1 217 . 1 1 43 43 ALA H H 1 8.80 0.01 . 1 . . . . . . . . 6108 1 218 . 1 1 43 43 ALA CA C 13 55.1 0.20 . 1 . . . . . . . . 6108 1 219 . 1 1 43 43 ALA HA H 1 4.13 0.01 . 1 . . . . . . . . 6108 1 220 . 1 1 43 43 ALA HB1 H 1 1.58 0.01 . 1 . . . . . . . . 6108 1 221 . 1 1 43 43 ALA HB2 H 1 1.58 0.01 . 1 . . . . . . . . 6108 1 222 . 1 1 43 43 ALA HB3 H 1 1.58 0.01 . 1 . . . . . . . . 6108 1 223 . 1 1 43 43 ALA CB C 13 18.3 0.20 . 1 . . . . . . . . 6108 1 224 . 1 1 43 43 ALA C C 13 179.0 0.20 . 1 . . . . . . . . 6108 1 225 . 1 1 44 44 GLU N N 15 116.0 0.25 . 1 . . . . . . . . 6108 1 226 . 1 1 44 44 GLU H H 1 7.72 0.01 . 1 . . . . . . . . 6108 1 227 . 1 1 44 44 GLU CA C 13 56.3 0.20 . 1 . . . . . . . . 6108 1 228 . 1 1 44 44 GLU HA H 1 4.29 0.01 . 1 . . . . . . . . 6108 1 229 . 1 1 44 44 GLU CB C 13 29.8 0.20 . 1 . . . . . . . . 6108 1 230 . 1 1 44 44 GLU HB2 H 1 2.13 0.01 . 1 . . . . . . . . 6108 1 231 . 1 1 44 44 GLU HB3 H 1 2.13 0.01 . 1 . . . . . . . . 6108 1 232 . 1 1 44 44 GLU HG2 H 1 2.30 0.01 . 2 . . . . . . . . 6108 1 233 . 1 1 44 44 GLU HG3 H 1 2.56 0.01 . 2 . . . . . . . . 6108 1 234 . 1 1 44 44 GLU C C 13 176.6 0.20 . 1 . . . . . . . . 6108 1 235 . 1 1 45 45 GLY N N 15 108.2 0.25 . 1 . . . . . . . . 6108 1 236 . 1 1 45 45 GLY H H 1 7.93 0.01 . 1 . . . . . . . . 6108 1 237 . 1 1 45 45 GLY CA C 13 45.3 0.20 . 1 . . . . . . . . 6108 1 238 . 1 1 45 45 GLY HA2 H 1 4.21 0.01 . 2 . . . . . . . . 6108 1 239 . 1 1 45 45 GLY HA3 H 1 3.73 0.01 . 2 . . . . . . . . 6108 1 240 . 1 1 45 45 GLY C C 13 174.4 0.20 . 1 . . . . . . . . 6108 1 241 . 1 1 46 46 ARG N N 15 121.4 0.25 . 1 . . . . . . . . 6108 1 242 . 1 1 46 46 ARG H H 1 8.08 0.01 . 1 . . . . . . . . 6108 1 243 . 1 1 46 46 ARG CA C 13 53.2 0.20 . 1 . . . . . . . . 6108 1 244 . 1 1 46 46 ARG HA H 1 4.73 0.01 . 1 . . . . . . . . 6108 1 245 . 1 1 46 46 ARG HB2 H 1 1.53 0.01 . 2 . . . . . . . . 6108 1 246 . 1 1 46 46 ARG HB3 H 1 1.68 0.01 . 2 . . . . . . . . 6108 1 247 . 1 1 46 46 ARG HG2 H 1 1.83 0.01 . 1 . . . . . . . . 6108 1 248 . 1 1 46 46 ARG HG3 H 1 1.83 0.01 . 1 . . . . . . . . 6108 1 249 . 1 1 46 46 ARG HD2 H 1 3.20 0.01 . 1 . . . . . . . . 6108 1 250 . 1 1 46 46 ARG HD3 H 1 3.20 0.01 . 1 . . . . . . . . 6108 1 251 . 1 1 47 47 PRO CA C 13 63.1 0.20 . 1 . . . . . . . . 6108 1 252 . 1 1 47 47 PRO HA H 1 4.53 0.01 . 1 . . . . . . . . 6108 1 253 . 1 1 47 47 PRO CB C 13 31.7 0.20 . 1 . . . . . . . . 6108 1 254 . 1 1 47 47 PRO HB2 H 1 2.03 0.01 . 2 . . . . . . . . 6108 1 255 . 1 1 47 47 PRO HB3 H 1 2.23 0.01 . 2 . . . . . . . . 6108 1 256 . 1 1 47 47 PRO HG2 H 1 2.15 0.01 . 1 . . . . . . . . 6108 1 257 . 1 1 47 47 PRO HG3 H 1 2.15 0.01 . 1 . . . . . . . . 6108 1 258 . 1 1 47 47 PRO HD2 H 1 3.63 0.01 . 2 . . . . . . . . 6108 1 259 . 1 1 47 47 PRO HD3 H 1 3.75 0.01 . 2 . . . . . . . . 6108 1 260 . 1 1 47 47 PRO C C 13 176.8 0.20 . 1 . . . . . . . . 6108 1 261 . 1 1 48 48 VAL N N 15 121.4 0.25 . 1 . . . . . . . . 6108 1 262 . 1 1 48 48 VAL H H 1 8.38 0.01 . 1 . . . . . . . . 6108 1 263 . 1 1 48 48 VAL CA C 13 61.3 0.20 . 1 . . . . . . . . 6108 1 264 . 1 1 48 48 VAL HA H 1 4.16 0.01 . 1 . . . . . . . . 6108 1 265 . 1 1 48 48 VAL CB C 13 34.7 0.20 . 1 . . . . . . . . 6108 1 266 . 1 1 48 48 VAL HB H 1 1.98 0.01 . 1 . . . . . . . . 6108 1 267 . 1 1 48 48 VAL HG11 H 1 0.67 0.01 . 2 . . . . . . . . 6108 1 268 . 1 1 48 48 VAL HG12 H 1 0.67 0.01 . 2 . . . . . . . . 6108 1 269 . 1 1 48 48 VAL HG13 H 1 0.67 0.01 . 2 . . . . . . . . 6108 1 270 . 1 1 48 48 VAL HG21 H 1 0.93 0.01 . 2 . . . . . . . . 6108 1 271 . 1 1 48 48 VAL HG22 H 1 0.93 0.01 . 2 . . . . . . . . 6108 1 272 . 1 1 48 48 VAL HG23 H 1 0.93 0.01 . 2 . . . . . . . . 6108 1 273 . 1 1 48 48 VAL C C 13 174.7 0.20 . 1 . . . . . . . . 6108 1 274 . 1 1 49 49 ASP N N 15 126.1 0.25 . 1 . . . . . . . . 6108 1 275 . 1 1 49 49 ASP H H 1 8.47 0.01 . 1 . . . . . . . . 6108 1 276 . 1 1 49 49 ASP CA C 13 52.3 0.20 . 1 . . . . . . . . 6108 1 277 . 1 1 49 49 ASP HA H 1 4.78 0.01 . 1 . . . . . . . . 6108 1 278 . 1 1 49 49 ASP CB C 13 40.3 0.20 . 1 . . . . . . . . 6108 1 279 . 1 1 49 49 ASP HB2 H 1 2.50 0.01 . 2 . . . . . . . . 6108 1 280 . 1 1 49 49 ASP HB3 H 1 2.90 0.01 . 2 . . . . . . . . 6108 1 281 . 1 1 49 49 ASP C C 13 176.2 0.20 . 1 . . . . . . . . 6108 1 282 . 1 1 50 50 ILE N N 15 125.1 0.25 . 1 . . . . . . . . 6108 1 283 . 1 1 50 50 ILE H H 1 8.21 0.01 . 1 . . . . . . . . 6108 1 284 . 1 1 50 50 ILE CA C 13 61.3 0.20 . 1 . . . . . . . . 6108 1 285 . 1 1 50 50 ILE HA H 1 3.70 0.01 . 1 . . . . . . . . 6108 1 286 . 1 1 50 50 ILE CB C 13 38.1 0.20 . 1 . . . . . . . . 6108 1 287 . 1 1 50 50 ILE HB H 1 1.63 0.01 . 1 . . . . . . . . 6108 1 288 . 1 1 50 50 ILE HG21 H 1 0.78 0.01 . 1 . . . . . . . . 6108 1 289 . 1 1 50 50 ILE HG22 H 1 0.78 0.01 . 1 . . . . . . . . 6108 1 290 . 1 1 50 50 ILE HG23 H 1 0.78 0.01 . 1 . . . . . . . . 6108 1 291 . 1 1 50 50 ILE HG12 H 1 1.31 0.01 . 2 . . . . . . . . 6108 1 292 . 1 1 50 50 ILE HG13 H 1 1.13 0.01 . 2 . . . . . . . . 6108 1 293 . 1 1 50 50 ILE HD11 H 1 0.28 0.01 . 1 . . . . . . . . 6108 1 294 . 1 1 50 50 ILE HD12 H 1 0.28 0.01 . 1 . . . . . . . . 6108 1 295 . 1 1 50 50 ILE HD13 H 1 0.28 0.01 . 1 . . . . . . . . 6108 1 296 . 1 1 50 50 ILE C C 13 177.5 0.20 . 1 . . . . . . . . 6108 1 297 . 1 1 51 51 LEU N N 15 123.6 0.25 . 1 . . . . . . . . 6108 1 298 . 1 1 51 51 LEU H H 1 8.02 0.01 . 1 . . . . . . . . 6108 1 299 . 1 1 51 51 LEU CA C 13 57.3 0.20 . 1 . . . . . . . . 6108 1 300 . 1 1 51 51 LEU HA H 1 4.06 0.01 . 1 . . . . . . . . 6108 1 301 . 1 1 51 51 LEU CB C 13 40.3 0.20 . 1 . . . . . . . . 6108 1 302 . 1 1 51 51 LEU HB2 H 1 1.49 0.01 . 2 . . . . . . . . 6108 1 303 . 1 1 51 51 LEU HB3 H 1 1.86 0.01 . 2 . . . . . . . . 6108 1 304 . 1 1 51 51 LEU HG H 1 1.65 0.01 . 1 . . . . . . . . 6108 1 305 . 1 1 51 51 LEU HD11 H 1 0.83 0.01 . 2 . . . . . . . . 6108 1 306 . 1 1 51 51 LEU HD12 H 1 0.83 0.01 . 2 . . . . . . . . 6108 1 307 . 1 1 51 51 LEU HD13 H 1 0.83 0.01 . 2 . . . . . . . . 6108 1 308 . 1 1 51 51 LEU HD21 H 1 0.96 0.01 . 2 . . . . . . . . 6108 1 309 . 1 1 51 51 LEU HD22 H 1 0.96 0.01 . 2 . . . . . . . . 6108 1 310 . 1 1 51 51 LEU HD23 H 1 0.96 0.01 . 2 . . . . . . . . 6108 1 311 . 1 1 51 51 LEU C C 13 179.4 0.20 . 1 . . . . . . . . 6108 1 312 . 1 1 52 52 ALA N N 15 122.5 0.25 . 1 . . . . . . . . 6108 1 313 . 1 1 52 52 ALA H H 1 7.46 0.01 . 1 . . . . . . . . 6108 1 314 . 1 1 52 52 ALA CA C 13 54.3 0.20 . 1 . . . . . . . . 6108 1 315 . 1 1 52 52 ALA HA H 1 4.10 0.01 . 1 . . . . . . . . 6108 1 316 . 1 1 52 52 ALA HB1 H 1 1.38 0.01 . 1 . . . . . . . . 6108 1 317 . 1 1 52 52 ALA HB2 H 1 1.38 0.01 . 1 . . . . . . . . 6108 1 318 . 1 1 52 52 ALA HB3 H 1 1.38 0.01 . 1 . . . . . . . . 6108 1 319 . 1 1 52 52 ALA CB C 13 18.3 0.20 . 1 . . . . . . . . 6108 1 320 . 1 1 52 52 ALA C C 13 180.4 0.20 . 1 . . . . . . . . 6108 1 321 . 1 1 53 53 VAL N N 15 115.0 0.25 . 1 . . . . . . . . 6108 1 322 . 1 1 53 53 VAL H H 1 7.61 0.01 . 1 . . . . . . . . 6108 1 323 . 1 1 53 53 VAL CA C 13 64.2 0.20 . 1 . . . . . . . . 6108 1 324 . 1 1 53 53 VAL HA H 1 3.93 0.01 . 1 . . . . . . . . 6108 1 325 . 1 1 53 53 VAL CB C 13 32.3 0.20 . 1 . . . . . . . . 6108 1 326 . 1 1 53 53 VAL HB H 1 1.97 0.01 . 1 . . . . . . . . 6108 1 327 . 1 1 53 53 VAL HG11 H 1 0.56 0.01 . 2 . . . . . . . . 6108 1 328 . 1 1 53 53 VAL HG12 H 1 0.56 0.01 . 2 . . . . . . . . 6108 1 329 . 1 1 53 53 VAL HG13 H 1 0.56 0.01 . 2 . . . . . . . . 6108 1 330 . 1 1 53 53 VAL HG21 H 1 0.66 0.01 . 2 . . . . . . . . 6108 1 331 . 1 1 53 53 VAL HG22 H 1 0.66 0.01 . 2 . . . . . . . . 6108 1 332 . 1 1 53 53 VAL HG23 H 1 0.66 0.01 . 2 . . . . . . . . 6108 1 333 . 1 1 53 53 VAL C C 13 177.5 0.20 . 1 . . . . . . . . 6108 1 334 . 1 1 54 54 THR N N 15 107.8 0.25 . 1 . . . . . . . . 6108 1 335 . 1 1 54 54 THR H H 1 7.64 0.01 . 1 . . . . . . . . 6108 1 336 . 1 1 54 54 THR CA C 13 62.4 0.20 . 1 . . . . . . . . 6108 1 337 . 1 1 54 54 THR HA H 1 4.23 0.01 . 1 . . . . . . . . 6108 1 338 . 1 1 54 54 THR CB C 13 70.1 0.20 . 1 . . . . . . . . 6108 1 339 . 1 1 54 54 THR HB H 1 4.38 0.01 . 1 . . . . . . . . 6108 1 340 . 1 1 54 54 THR HG21 H 1 1.20 0.01 . 1 . . . . . . . . 6108 1 341 . 1 1 54 54 THR HG22 H 1 1.20 0.01 . 1 . . . . . . . . 6108 1 342 . 1 1 54 54 THR HG23 H 1 1.20 0.01 . 1 . . . . . . . . 6108 1 343 . 1 1 54 54 THR C C 13 177.1 0.20 . 1 . . . . . . . . 6108 1 344 . 1 1 55 55 GLY N N 15 110.8 0.25 . 1 . . . . . . . . 6108 1 345 . 1 1 55 55 GLY H H 1 7.80 0.01 . 1 . . . . . . . . 6108 1 346 . 1 1 55 55 GLY CA C 13 47.3 0.20 . 1 . . . . . . . . 6108 1 347 . 1 1 55 55 GLY HA2 H 1 3.91 0.01 . 1 . . . . . . . . 6108 1 348 . 1 1 55 55 GLY HA3 H 1 3.91 0.01 . 1 . . . . . . . . 6108 1 349 . 1 1 55 55 GLY C C 13 174.0 0.20 . 1 . . . . . . . . 6108 1 350 . 1 1 56 56 ASN N N 15 116.6 0.25 . 1 . . . . . . . . 6108 1 351 . 1 1 56 56 ASN H H 1 8.05 0.01 . 1 . . . . . . . . 6108 1 352 . 1 1 56 56 ASN CA C 13 52.5 0.20 . 1 . . . . . . . . 6108 1 353 . 1 1 56 56 ASN HA H 1 4.93 0.01 . 1 . . . . . . . . 6108 1 354 . 1 1 56 56 ASN CB C 13 38.8 0.20 . 1 . . . . . . . . 6108 1 355 . 1 1 56 56 ASN HB2 H 1 2.66 0.01 . 2 . . . . . . . . 6108 1 356 . 1 1 56 56 ASN HB3 H 1 2.89 0.01 . 2 . . . . . . . . 6108 1 357 . 1 1 56 56 ASN HD21 H 1 6.93 0.01 . 2 . . . . . . . . 6108 1 358 . 1 1 56 56 ASN HD22 H 1 7.54 0.01 . 2 . . . . . . . . 6108 1 359 . 1 1 56 56 ASN C C 13 175.0 0.20 . 1 . . . . . . . . 6108 1 360 . 1 1 57 57 MET N N 15 119.6 0.25 . 1 . . . . . . . . 6108 1 361 . 1 1 57 57 MET H H 1 7.42 0.01 . 1 . . . . . . . . 6108 1 362 . 1 1 57 57 MET CA C 13 55.8 0.20 . 1 . . . . . . . . 6108 1 363 . 1 1 57 57 MET HA H 1 4.53 0.01 . 1 . . . . . . . . 6108 1 364 . 1 1 57 57 MET CB C 13 35.1 0.20 . 1 . . . . . . . . 6108 1 365 . 1 1 57 57 MET HB2 H 1 2.03 0.01 . 1 . . . . . . . . 6108 1 366 . 1 1 57 57 MET HB3 H 1 2.03 0.01 . 1 . . . . . . . . 6108 1 367 . 1 1 57 57 MET HG2 H 1 2.48 0.01 . 1 . . . . . . . . 6108 1 368 . 1 1 57 57 MET HG3 H 1 2.48 0.01 . 1 . . . . . . . . 6108 1 369 . 1 1 57 57 MET C C 13 175.7 0.20 . 1 . . . . . . . . 6108 1 370 . 1 1 58 58 ASP N N 15 121.2 0.25 . 1 . . . . . . . . 6108 1 371 . 1 1 58 58 ASP H H 1 8.49 0.01 . 1 . . . . . . . . 6108 1 372 . 1 1 58 58 ASP CA C 13 53.3 0.20 . 1 . . . . . . . . 6108 1 373 . 1 1 58 58 ASP HA H 1 4.65 0.01 . 1 . . . . . . . . 6108 1 374 . 1 1 58 58 ASP CB C 13 40.6 0.20 . 1 . . . . . . . . 6108 1 375 . 1 1 58 58 ASP HB2 H 1 2.83 0.01 . 2 . . . . . . . . 6108 1 376 . 1 1 58 58 ASP HB3 H 1 3.18 0.01 . 2 . . . . . . . . 6108 1 377 . 1 1 58 58 ASP C C 13 175.8 0.20 . 1 . . . . . . . . 6108 1 378 . 1 1 59 59 GLU N N 15 121.6 0.25 . 1 . . . . . . . . 6108 1 379 . 1 1 59 59 GLU H H 1 8.77 0.01 . 1 . . . . . . . . 6108 1 380 . 1 1 59 59 GLU CA C 13 60.5 0.20 . 1 . . . . . . . . 6108 1 381 . 1 1 59 59 GLU HA H 1 3.95 0.01 . 1 . . . . . . . . 6108 1 382 . 1 1 59 59 GLU CB C 13 29.6 0.20 . 1 . . . . . . . . 6108 1 383 . 1 1 59 59 GLU HB2 H 1 2.06 0.01 . 2 . . . . . . . . 6108 1 384 . 1 1 59 59 GLU HB3 H 1 2.16 0.01 . 2 . . . . . . . . 6108 1 385 . 1 1 59 59 GLU HG2 H 1 2.36 0.01 . 1 . . . . . . . . 6108 1 386 . 1 1 59 59 GLU HG3 H 1 2.36 0.01 . 1 . . . . . . . . 6108 1 387 . 1 1 59 59 GLU C C 13 178.6 0.20 . 1 . . . . . . . . 6108 1 388 . 1 1 60 60 GLU N N 15 120.0 0.25 . 1 . . . . . . . . 6108 1 389 . 1 1 60 60 GLU H H 1 8.79 0.01 . 1 . . . . . . . . 6108 1 390 . 1 1 60 60 GLU CA C 13 59.7 0.20 . 1 . . . . . . . . 6108 1 391 . 1 1 60 60 GLU HA H 1 4.07 0.01 . 1 . . . . . . . . 6108 1 392 . 1 1 60 60 GLU CB C 13 29.3 0.20 . 1 . . . . . . . . 6108 1 393 . 1 1 60 60 GLU HB2 H 1 1.88 0.01 . 1 . . . . . . . . 6108 1 394 . 1 1 60 60 GLU HB3 H 1 1.88 0.01 . 1 . . . . . . . . 6108 1 395 . 1 1 60 60 GLU HG2 H 1 2.06 0.01 . 2 . . . . . . . . 6108 1 396 . 1 1 60 60 GLU HG3 H 1 2.23 0.01 . 2 . . . . . . . . 6108 1 397 . 1 1 60 60 GLU C C 13 179.4 0.20 . 1 . . . . . . . . 6108 1 398 . 1 1 61 61 HIS N N 15 118.3 0.25 . 1 . . . . . . . . 6108 1 399 . 1 1 61 61 HIS H H 1 8.30 0.01 . 1 . . . . . . . . 6108 1 400 . 1 1 61 61 HIS CA C 13 60.7 0.20 . 1 . . . . . . . . 6108 1 401 . 1 1 61 61 HIS HA H 1 4.35 0.01 . 1 . . . . . . . . 6108 1 402 . 1 1 61 61 HIS CB C 13 28.7 0.20 . 1 . . . . . . . . 6108 1 403 . 1 1 61 61 HIS HB2 H 1 3.09 0.01 . 1 . . . . . . . . 6108 1 404 . 1 1 61 61 HIS HB3 H 1 3.09 0.01 . 1 . . . . . . . . 6108 1 405 . 1 1 61 61 HIS HD2 H 1 8.21 0.01 . 1 . . . . . . . . 6108 1 406 . 1 1 61 61 HIS HE1 H 1 6.54 0.01 . 1 . . . . . . . . 6108 1 407 . 1 1 61 61 HIS C C 13 176.4 0.20 . 1 . . . . . . . . 6108 1 408 . 1 1 62 62 ARG N N 15 122.7 0.25 . 1 . . . . . . . . 6108 1 409 . 1 1 62 62 ARG H H 1 9.10 0.01 . 1 . . . . . . . . 6108 1 410 . 1 1 62 62 ARG CA C 13 60.7 0.20 . 1 . . . . . . . . 6108 1 411 . 1 1 62 62 ARG HA H 1 4.26 0.01 . 1 . . . . . . . . 6108 1 412 . 1 1 62 62 ARG CB C 13 30.3 0.20 . 1 . . . . . . . . 6108 1 413 . 1 1 62 62 ARG HB2 H 1 2.00 0.01 . 2 . . . . . . . . 6108 1 414 . 1 1 62 62 ARG HB3 H 1 2.06 0.01 . 2 . . . . . . . . 6108 1 415 . 1 1 62 62 ARG HG2 H 1 1.68 0.01 . 1 . . . . . . . . 6108 1 416 . 1 1 62 62 ARG HG3 H 1 1.68 0.01 . 1 . . . . . . . . 6108 1 417 . 1 1 62 62 ARG HD2 H 1 3.25 0.01 . 1 . . . . . . . . 6108 1 418 . 1 1 62 62 ARG HD3 H 1 3.25 0.01 . 1 . . . . . . . . 6108 1 419 . 1 1 62 62 ARG C C 13 178.5 0.20 . 1 . . . . . . . . 6108 1 420 . 1 1 63 63 THR N N 15 116.6 0.25 . 1 . . . . . . . . 6108 1 421 . 1 1 63 63 THR H H 1 8.61 0.01 . 1 . . . . . . . . 6108 1 422 . 1 1 63 63 THR CA C 13 66.9 0.20 . 1 . . . . . . . . 6108 1 423 . 1 1 63 63 THR HA H 1 3.97 0.01 . 1 . . . . . . . . 6108 1 424 . 1 1 63 63 THR CB C 13 68.8 0.20 . 1 . . . . . . . . 6108 1 425 . 1 1 63 63 THR HB H 1 4.33 0.01 . 1 . . . . . . . . 6108 1 426 . 1 1 63 63 THR HG21 H 1 1.33 0.01 . 1 . . . . . . . . 6108 1 427 . 1 1 63 63 THR HG22 H 1 1.33 0.01 . 1 . . . . . . . . 6108 1 428 . 1 1 63 63 THR HG23 H 1 1.33 0.01 . 1 . . . . . . . . 6108 1 429 . 1 1 63 63 THR C C 13 176.9 0.20 . 1 . . . . . . . . 6108 1 430 . 1 1 64 64 TRP N N 15 123.9 0.25 . 1 . . . . . . . . 6108 1 431 . 1 1 64 64 TRP H H 1 7.86 0.01 . 1 . . . . . . . . 6108 1 432 . 1 1 64 64 TRP CA C 13 61.9 0.20 . 1 . . . . . . . . 6108 1 433 . 1 1 64 64 TRP HA H 1 4.19 0.01 . 1 . . . . . . . . 6108 1 434 . 1 1 64 64 TRP CB C 13 29.5 0.20 . 1 . . . . . . . . 6108 1 435 . 1 1 64 64 TRP HB2 H 1 3.40 0.01 . 1 . . . . . . . . 6108 1 436 . 1 1 64 64 TRP HB3 H 1 3.40 0.01 . 1 . . . . . . . . 6108 1 437 . 1 1 64 64 TRP HD1 H 1 7.27 0.01 . 1 . . . . . . . . 6108 1 438 . 1 1 64 64 TRP HE1 H 1 10.25 0.01 . 1 . . . . . . . . 6108 1 439 . 1 1 64 64 TRP HZ3 H 1 6.53 0.01 . 1 . . . . . . . . 6108 1 440 . 1 1 64 64 TRP HZ2 H 1 7.48 0.01 . 1 . . . . . . . . 6108 1 441 . 1 1 64 64 TRP HH2 H 1 7.21 0.01 . 1 . . . . . . . . 6108 1 442 . 1 1 64 64 TRP C C 13 177.8 0.20 . 1 . . . . . . . . 6108 1 443 . 1 1 65 65 PHE N N 15 120.9 0.25 . 1 . . . . . . . . 6108 1 444 . 1 1 65 65 PHE H H 1 9.44 0.01 . 1 . . . . . . . . 6108 1 445 . 1 1 65 65 PHE CA C 13 62.7 0.20 . 1 . . . . . . . . 6108 1 446 . 1 1 65 65 PHE HA H 1 3.84 0.01 . 1 . . . . . . . . 6108 1 447 . 1 1 65 65 PHE CB C 13 40.2 0.20 . 1 . . . . . . . . 6108 1 448 . 1 1 65 65 PHE HB2 H 1 3.43 0.01 . 1 . . . . . . . . 6108 1 449 . 1 1 65 65 PHE HB3 H 1 3.43 0.01 . 1 . . . . . . . . 6108 1 450 . 1 1 65 65 PHE HZ H 1 7.27 0.01 . 1 . . . . . . . . 6108 1 451 . 1 1 65 65 PHE HD1 H 1 7.53 0.01 . 3 . . . . . . . . 6108 1 452 . 1 1 65 65 PHE HE1 H 1 7.01 0.01 . 3 . . . . . . . . 6108 1 453 . 1 1 65 65 PHE C C 13 177.2 0.20 . 1 . . . . . . . . 6108 1 454 . 1 1 66 66 CYS N N 15 117.4 0.25 . 1 . . . . . . . . 6108 1 455 . 1 1 66 66 CYS H H 1 8.91 0.01 . 1 . . . . . . . . 6108 1 456 . 1 1 66 66 CYS CA C 13 65.2 0.20 . 1 . . . . . . . . 6108 1 457 . 1 1 66 66 CYS HA H 1 4.03 0.01 . 1 . . . . . . . . 6108 1 458 . 1 1 66 66 CYS CB C 13 26.6 0.20 . 1 . . . . . . . . 6108 1 459 . 1 1 66 66 CYS HB2 H 1 2.95 0.01 . 2 . . . . . . . . 6108 1 460 . 1 1 66 66 CYS HB3 H 1 3.11 0.01 . 2 . . . . . . . . 6108 1 461 . 1 1 66 66 CYS C C 13 177.3 0.20 . 1 . . . . . . . . 6108 1 462 . 1 1 67 67 ALA N N 15 123.8 0.25 . 1 . . . . . . . . 6108 1 463 . 1 1 67 67 ALA H H 1 7.75 0.01 . 1 . . . . . . . . 6108 1 464 . 1 1 67 67 ALA CA C 13 54.9 0.20 . 1 . . . . . . . . 6108 1 465 . 1 1 67 67 ALA HA H 1 4.20 0.01 . 1 . . . . . . . . 6108 1 466 . 1 1 67 67 ALA HB1 H 1 1.38 0.01 . 1 . . . . . . . . 6108 1 467 . 1 1 67 67 ALA HB2 H 1 1.38 0.01 . 1 . . . . . . . . 6108 1 468 . 1 1 67 67 ALA HB3 H 1 1.38 0.01 . 1 . . . . . . . . 6108 1 469 . 1 1 67 67 ALA CB C 13 17.5 0.20 . 1 . . . . . . . . 6108 1 470 . 1 1 67 67 ALA C C 13 180.1 0.20 . 1 . . . . . . . . 6108 1 471 . 1 1 68 68 ARG N N 15 121.1 0.25 . 1 . . . . . . . . 6108 1 472 . 1 1 68 68 ARG H H 1 8.10 0.01 . 1 . . . . . . . . 6108 1 473 . 1 1 68 68 ARG CA C 13 56.8 0.20 . 1 . . . . . . . . 6108 1 474 . 1 1 68 68 ARG HA H 1 3.78 0.01 . 1 . . . . . . . . 6108 1 475 . 1 1 68 68 ARG CB C 13 28.4 0.20 . 1 . . . . . . . . 6108 1 476 . 1 1 68 68 ARG HB2 H 1 1.35 0.01 . 2 . . . . . . . . 6108 1 477 . 1 1 68 68 ARG HB3 H 1 1.50 0.01 . 2 . . . . . . . . 6108 1 478 . 1 1 68 68 ARG HG2 H 1 0.93 0.01 . 1 . . . . . . . . 6108 1 479 . 1 1 68 68 ARG HG3 H 1 0.93 0.01 . 1 . . . . . . . . 6108 1 480 . 1 1 68 68 ARG C C 13 177.7 0.20 . 1 . . . . . . . . 6108 1 481 . 1 1 69 69 TYR N N 15 120.2 0.25 . 1 . . . . . . . . 6108 1 482 . 1 1 69 69 TYR H H 1 8.74 0.01 . 1 . . . . . . . . 6108 1 483 . 1 1 69 69 TYR CA C 13 61.4 0.20 . 1 . . . . . . . . 6108 1 484 . 1 1 69 69 TYR HA H 1 4.22 0.01 . 1 . . . . . . . . 6108 1 485 . 1 1 69 69 TYR CB C 13 38.3 0.20 . 1 . . . . . . . . 6108 1 486 . 1 1 69 69 TYR HB2 H 1 2.63 0.01 . 2 . . . . . . . . 6108 1 487 . 1 1 69 69 TYR HB3 H 1 2.91 0.01 . 2 . . . . . . . . 6108 1 488 . 1 1 69 69 TYR HE1 H 1 6.54 0.01 . 3 . . . . . . . . 6108 1 489 . 1 1 69 69 TYR HD1 H 1 7.23 0.01 . 3 . . . . . . . . 6108 1 490 . 1 1 69 69 TYR C C 13 176.9 0.20 . 1 . . . . . . . . 6108 1 491 . 1 1 70 70 ALA N N 15 122.8 0.25 . 1 . . . . . . . . 6108 1 492 . 1 1 70 70 ALA H H 1 8.05 0.01 . 1 . . . . . . . . 6108 1 493 . 1 1 70 70 ALA CA C 13 55.8 0.20 . 1 . . . . . . . . 6108 1 494 . 1 1 70 70 ALA HA H 1 3.77 0.01 . 1 . . . . . . . . 6108 1 495 . 1 1 70 70 ALA HB1 H 1 1.53 0.01 . 1 . . . . . . . . 6108 1 496 . 1 1 70 70 ALA HB2 H 1 1.53 0.01 . 1 . . . . . . . . 6108 1 497 . 1 1 70 70 ALA HB3 H 1 1.53 0.01 . 1 . . . . . . . . 6108 1 498 . 1 1 70 70 ALA CB C 13 17.7 0.20 . 1 . . . . . . . . 6108 1 499 . 1 1 70 70 ALA C C 13 179.8 0.20 . 1 . . . . . . . . 6108 1 500 . 1 1 71 71 TRP N N 15 121.7 0.25 . 1 . . . . . . . . 6108 1 501 . 1 1 71 71 TRP H H 1 7.99 0.01 . 1 . . . . . . . . 6108 1 502 . 1 1 71 71 TRP CA C 13 61.5 0.20 . 1 . . . . . . . . 6108 1 503 . 1 1 71 71 TRP HA H 1 4.18 0.01 . 1 . . . . . . . . 6108 1 504 . 1 1 71 71 TRP CB C 13 28.1 0.20 . 1 . . . . . . . . 6108 1 505 . 1 1 71 71 TRP HB2 H 1 3.16 0.01 . 2 . . . . . . . . 6108 1 506 . 1 1 71 71 TRP HB3 H 1 3.25 0.01 . 2 . . . . . . . . 6108 1 507 . 1 1 71 71 TRP HD1 H 1 6.77 0.01 . 1 . . . . . . . . 6108 1 508 . 1 1 71 71 TRP HE1 H 1 10.02 0.01 . 1 . . . . . . . . 6108 1 509 . 1 1 71 71 TRP HZ3 H 1 6.70 0.01 . 1 . . . . . . . . 6108 1 510 . 1 1 71 71 TRP HZ2 H 1 7.35 0.01 . 1 . . . . . . . . 6108 1 511 . 1 1 71 71 TRP HH2 H 1 7.11 0.01 . 1 . . . . . . . . 6108 1 512 . 1 1 71 71 TRP C C 13 178.7 0.20 . 1 . . . . . . . . 6108 1 513 . 1 1 72 72 TYR N N 15 118.9 0.25 . 1 . . . . . . . . 6108 1 514 . 1 1 72 72 TYR H H 1 8.66 0.01 . 1 . . . . . . . . 6108 1 515 . 1 1 72 72 TYR CA C 13 62.5 0.20 . 1 . . . . . . . . 6108 1 516 . 1 1 72 72 TYR HA H 1 3.98 0.01 . 1 . . . . . . . . 6108 1 517 . 1 1 72 72 TYR CB C 13 38.5 0.20 . 1 . . . . . . . . 6108 1 518 . 1 1 72 72 TYR HB2 H 1 2.83 0.01 . 2 . . . . . . . . 6108 1 519 . 1 1 72 72 TYR HB3 H 1 2.94 0.01 . 2 . . . . . . . . 6108 1 520 . 1 1 72 72 TYR HE1 H 1 7.03 0.01 . 3 . . . . . . . . 6108 1 521 . 1 1 72 72 TYR HD1 H 1 7.08 0.01 . 3 . . . . . . . . 6108 1 522 . 1 1 72 72 TYR C C 13 178.8 0.20 . 1 . . . . . . . . 6108 1 523 . 1 1 73 73 CYS N N 15 118.3 0.25 . 1 . . . . . . . . 6108 1 524 . 1 1 73 73 CYS H H 1 8.46 0.01 . 1 . . . . . . . . 6108 1 525 . 1 1 73 73 CYS CA C 13 64.9 0.20 . 1 . . . . . . . . 6108 1 526 . 1 1 73 73 CYS HA H 1 3.97 0.01 . 1 . . . . . . . . 6108 1 527 . 1 1 73 73 CYS CB C 13 26.5 0.20 . 1 . . . . . . . . 6108 1 528 . 1 1 73 73 CYS HB2 H 1 2.38 0.01 . 2 . . . . . . . . 6108 1 529 . 1 1 73 73 CYS HB3 H 1 2.83 0.01 . 2 . . . . . . . . 6108 1 530 . 1 1 73 73 CYS C C 13 176.9 0.20 . 1 . . . . . . . . 6108 1 531 . 1 1 74 74 GLN N N 15 119.2 0.25 . 1 . . . . . . . . 6108 1 532 . 1 1 74 74 GLN H H 1 7.64 0.01 . 1 . . . . . . . . 6108 1 533 . 1 1 74 74 GLN CA C 13 58.5 0.20 . 1 . . . . . . . . 6108 1 534 . 1 1 74 74 GLN HA H 1 3.96 0.01 . 1 . . . . . . . . 6108 1 535 . 1 1 74 74 GLN CB C 13 27.9 0.20 . 1 . . . . . . . . 6108 1 536 . 1 1 74 74 GLN HB2 H 1 2.03 0.01 . 1 . . . . . . . . 6108 1 537 . 1 1 74 74 GLN HB3 H 1 2.03 0.01 . 1 . . . . . . . . 6108 1 538 . 1 1 74 74 GLN HG2 H 1 2.23 0.01 . 2 . . . . . . . . 6108 1 539 . 1 1 74 74 GLN HG3 H 1 2.36 0.01 . 2 . . . . . . . . 6108 1 540 . 1 1 74 74 GLN HE21 H 1 6.75 0.01 . 2 . . . . . . . . 6108 1 541 . 1 1 74 74 GLN HE22 H 1 7.30 0.01 . 2 . . . . . . . . 6108 1 542 . 1 1 74 74 GLN C C 13 178.1 0.20 . 1 . . . . . . . . 6108 1 543 . 1 1 75 75 GLN N N 15 118.8 0.25 . 1 . . . . . . . . 6108 1 544 . 1 1 75 75 GLN H H 1 7.82 0.01 . 1 . . . . . . . . 6108 1 545 . 1 1 75 75 GLN CA C 13 58.1 0.20 . 1 . . . . . . . . 6108 1 546 . 1 1 75 75 GLN HA H 1 3.74 0.01 . 1 . . . . . . . . 6108 1 547 . 1 1 75 75 GLN CB C 13 28.5 0.20 . 1 . . . . . . . . 6108 1 548 . 1 1 75 75 GLN HB2 H 1 1.65 0.01 . 2 . . . . . . . . 6108 1 549 . 1 1 75 75 GLN HB3 H 1 2.02 0.01 . 2 . . . . . . . . 6108 1 550 . 1 1 75 75 GLN HG2 H 1 1.92 0.01 . 1 . . . . . . . . 6108 1 551 . 1 1 75 75 GLN HG3 H 1 1.92 0.01 . 1 . . . . . . . . 6108 1 552 . 1 1 75 75 GLN HE21 H 1 6.30 0.01 . 2 . . . . . . . . 6108 1 553 . 1 1 75 75 GLN HE22 H 1 6.34 0.01 . 2 . . . . . . . . 6108 1 554 . 1 1 75 75 GLN C C 13 178.6 0.20 . 1 . . . . . . . . 6108 1 555 . 1 1 76 76 MET N N 15 118.0 0.25 . 1 . . . . . . . . 6108 1 556 . 1 1 76 76 MET H H 1 8.22 0.01 . 1 . . . . . . . . 6108 1 557 . 1 1 76 76 MET CA C 13 58.1 0.20 . 1 . . . . . . . . 6108 1 558 . 1 1 76 76 MET HA H 1 4.23 0.01 . 1 . . . . . . . . 6108 1 559 . 1 1 76 76 MET CB C 13 32.5 0.20 . 1 . . . . . . . . 6108 1 560 . 1 1 76 76 MET HB2 H 1 1.98 0.01 . 1 . . . . . . . . 6108 1 561 . 1 1 76 76 MET HB3 H 1 1.98 0.01 . 1 . . . . . . . . 6108 1 562 . 1 1 76 76 MET HG2 H 1 2.63 0.01 . 2 . . . . . . . . 6108 1 563 . 1 1 76 76 MET HG3 H 1 2.79 0.01 . 2 . . . . . . . . 6108 1 564 . 1 1 76 76 MET C C 13 177.8 0.20 . 1 . . . . . . . . 6108 1 565 . 1 1 77 77 MET N N 15 119.4 0.25 . 1 . . . . . . . . 6108 1 566 . 1 1 77 77 MET H H 1 7.82 0.01 . 1 . . . . . . . . 6108 1 567 . 1 1 77 77 MET CA C 13 57.1 0.20 . 1 . . . . . . . . 6108 1 568 . 1 1 77 77 MET HA H 1 4.38 0.01 . 1 . . . . . . . . 6108 1 569 . 1 1 77 77 MET CB C 13 32.5 0.20 . 1 . . . . . . . . 6108 1 570 . 1 1 77 77 MET HB2 H 1 2.13 0.01 . 1 . . . . . . . . 6108 1 571 . 1 1 77 77 MET HB3 H 1 2.13 0.01 . 1 . . . . . . . . 6108 1 572 . 1 1 77 77 MET HG2 H 1 2.65 0.01 . 2 . . . . . . . . 6108 1 573 . 1 1 77 77 MET HG3 H 1 2.72 0.01 . 2 . . . . . . . . 6108 1 574 . 1 1 77 77 MET C C 13 177.3 0.20 . 1 . . . . . . . . 6108 1 575 . 1 1 78 78 GLN N N 15 119.8 0.25 . 1 . . . . . . . . 6108 1 576 . 1 1 78 78 GLN H H 1 7.86 0.01 . 1 . . . . . . . . 6108 1 577 . 1 1 78 78 GLN CA C 13 57.1 0.20 . 1 . . . . . . . . 6108 1 578 . 1 1 78 78 GLN HA H 1 4.23 0.01 . 1 . . . . . . . . 6108 1 579 . 1 1 78 78 GLN CB C 13 28.8 0.20 . 1 . . . . . . . . 6108 1 580 . 1 1 78 78 GLN HB2 H 1 2.08 0.01 . 1 . . . . . . . . 6108 1 581 . 1 1 78 78 GLN HB3 H 1 2.08 0.01 . 1 . . . . . . . . 6108 1 582 . 1 1 78 78 GLN HG2 H 1 2.40 0.01 . 1 . . . . . . . . 6108 1 583 . 1 1 78 78 GLN HG3 H 1 2.40 0.01 . 1 . . . . . . . . 6108 1 584 . 1 1 78 78 GLN HE21 H 1 6.82 0.01 . 2 . . . . . . . . 6108 1 585 . 1 1 78 78 GLN HE22 H 1 7.46 0.01 . 2 . . . . . . . . 6108 1 586 . 1 1 78 78 GLN C C 13 176.4 0.20 . 1 . . . . . . . . 6108 1 587 . 1 1 79 79 ALA N N 15 123.4 0.25 . 1 . . . . . . . . 6108 1 588 . 1 1 79 79 ALA H H 1 7.96 0.01 . 1 . . . . . . . . 6108 1 589 . 1 1 79 79 ALA CA C 13 53.3 0.20 . 1 . . . . . . . . 6108 1 590 . 1 1 79 79 ALA HA H 1 4.23 0.01 . 1 . . . . . . . . 6108 1 591 . 1 1 79 79 ALA HB1 H 1 1.45 0.01 . 1 . . . . . . . . 6108 1 592 . 1 1 79 79 ALA HB2 H 1 1.45 0.01 . 1 . . . . . . . . 6108 1 593 . 1 1 79 79 ALA HB3 H 1 1.45 0.01 . 1 . . . . . . . . 6108 1 594 . 1 1 79 79 ALA CB C 13 18.5 0.20 . 1 . . . . . . . . 6108 1 595 . 1 1 79 79 ALA C C 13 178.1 0.20 . 1 . . . . . . . . 6108 1 596 . 1 1 80 80 ARG N N 15 119.6 0.25 . 1 . . . . . . . . 6108 1 597 . 1 1 80 80 ARG H H 1 7.99 0.01 . 1 . . . . . . . . 6108 1 598 . 1 1 80 80 ARG CA C 13 57.0 0.20 . 1 . . . . . . . . 6108 1 599 . 1 1 80 80 ARG HA H 1 4.26 0.01 . 1 . . . . . . . . 6108 1 600 . 1 1 80 80 ARG CB C 13 30.5 0.20 . 1 . . . . . . . . 6108 1 601 . 1 1 80 80 ARG HB2 H 1 1.83 0.01 . 2 . . . . . . . . 6108 1 602 . 1 1 80 80 ARG HB3 H 1 1.95 0.01 . 2 . . . . . . . . 6108 1 603 . 1 1 80 80 ARG HG2 H 1 1.68 0.01 . 1 . . . . . . . . 6108 1 604 . 1 1 80 80 ARG HG3 H 1 1.68 0.01 . 1 . . . . . . . . 6108 1 605 . 1 1 80 80 ARG HD2 H 1 3.26 0.01 . 1 . . . . . . . . 6108 1 606 . 1 1 80 80 ARG HD3 H 1 3.26 0.01 . 1 . . . . . . . . 6108 1 607 . 1 1 80 80 ARG C C 13 176.9 0.20 . 1 . . . . . . . . 6108 1 608 . 1 1 81 81 GLU N N 15 120.7 0.25 . 1 . . . . . . . . 6108 1 609 . 1 1 81 81 GLU H H 1 8.22 0.01 . 1 . . . . . . . . 6108 1 610 . 1 1 81 81 GLU CA C 13 57.3 0.20 . 1 . . . . . . . . 6108 1 611 . 1 1 81 81 GLU HA H 1 4.19 0.01 . 1 . . . . . . . . 6108 1 612 . 1 1 81 81 GLU CB C 13 29.7 0.20 . 1 . . . . . . . . 6108 1 613 . 1 1 81 81 GLU HB2 H 1 2.04 0.01 . 1 . . . . . . . . 6108 1 614 . 1 1 81 81 GLU HB3 H 1 2.04 0.01 . 1 . . . . . . . . 6108 1 615 . 1 1 81 81 GLU HG2 H 1 2.29 0.01 . 1 . . . . . . . . 6108 1 616 . 1 1 81 81 GLU HG3 H 1 2.29 0.01 . 1 . . . . . . . . 6108 1 617 . 1 1 81 81 GLU C C 13 176.9 0.20 . 1 . . . . . . . . 6108 1 618 . 1 1 82 82 LEU N N 15 121.7 0.25 . 1 . . . . . . . . 6108 1 619 . 1 1 82 82 LEU H H 1 8.02 0.01 . 1 . . . . . . . . 6108 1 620 . 1 1 82 82 LEU CA C 13 55.7 0.20 . 1 . . . . . . . . 6108 1 621 . 1 1 82 82 LEU HA H 1 4.30 0.01 . 1 . . . . . . . . 6108 1 622 . 1 1 82 82 LEU CB C 13 42.3 0.20 . 1 . . . . . . . . 6108 1 623 . 1 1 82 82 LEU HB2 H 1 1.60 0.01 . 2 . . . . . . . . 6108 1 624 . 1 1 82 82 LEU HB3 H 1 1.71 0.01 . 2 . . . . . . . . 6108 1 625 . 1 1 82 82 LEU HG H 1 1.43 0.01 . 1 . . . . . . . . 6108 1 626 . 1 1 82 82 LEU HD11 H 1 0.88 0.01 . 1 . . . . . . . . 6108 1 627 . 1 1 82 82 LEU HD12 H 1 0.88 0.01 . 1 . . . . . . . . 6108 1 628 . 1 1 82 82 LEU HD13 H 1 0.88 0.01 . 1 . . . . . . . . 6108 1 629 . 1 1 82 82 LEU HD21 H 1 0.88 0.01 . 1 . . . . . . . . 6108 1 630 . 1 1 82 82 LEU HD22 H 1 0.88 0.01 . 1 . . . . . . . . 6108 1 631 . 1 1 82 82 LEU HD23 H 1 0.88 0.01 . 1 . . . . . . . . 6108 1 632 . 1 1 82 82 LEU C C 13 177.5 0.20 . 1 . . . . . . . . 6108 1 633 . 1 1 83 83 GLU N N 15 121.3 0.25 . 1 . . . . . . . . 6108 1 634 . 1 1 83 83 GLU H H 1 8.16 0.01 . 1 . . . . . . . . 6108 1 635 . 1 1 83 83 GLU CA C 13 56.6 0.20 . 1 . . . . . . . . 6108 1 636 . 1 1 83 83 GLU HA H 1 4.28 0.01 . 1 . . . . . . . . 6108 1 637 . 1 1 83 83 GLU CB C 13 29.9 0.20 . 1 . . . . . . . . 6108 1 638 . 1 1 83 83 GLU HB2 H 1 2.05 0.01 . 1 . . . . . . . . 6108 1 639 . 1 1 83 83 GLU HB3 H 1 2.05 0.01 . 1 . . . . . . . . 6108 1 640 . 1 1 83 83 GLU HG2 H 1 2.33 0.01 . 1 . . . . . . . . 6108 1 641 . 1 1 83 83 GLU HG3 H 1 2.33 0.01 . 1 . . . . . . . . 6108 1 642 . 1 1 83 83 GLU C C 13 176.3 0.20 . 1 . . . . . . . . 6108 1 643 . 1 1 84 84 LEU N N 15 122.8 0.25 . 1 . . . . . . . . 6108 1 644 . 1 1 84 84 LEU H H 1 8.07 0.01 . 1 . . . . . . . . 6108 1 645 . 1 1 84 84 LEU CA C 13 55.1 0.20 . 1 . . . . . . . . 6108 1 646 . 1 1 84 84 LEU HA H 1 4.36 0.01 . 1 . . . . . . . . 6108 1 647 . 1 1 84 84 LEU CB C 13 42.6 0.20 . 1 . . . . . . . . 6108 1 648 . 1 1 84 84 LEU HB2 H 1 1.68 0.01 . 1 . . . . . . . . 6108 1 649 . 1 1 84 84 LEU HB3 H 1 1.68 0.01 . 1 . . . . . . . . 6108 1 650 . 1 1 84 84 LEU HG H 1 1.58 0.01 . 1 . . . . . . . . 6108 1 651 . 1 1 84 84 LEU HD11 H 1 0.88 0.01 . 2 . . . . . . . . 6108 1 652 . 1 1 84 84 LEU HD12 H 1 0.88 0.01 . 2 . . . . . . . . 6108 1 653 . 1 1 84 84 LEU HD13 H 1 0.88 0.01 . 2 . . . . . . . . 6108 1 654 . 1 1 84 84 LEU HD21 H 1 0.95 0.01 . 2 . . . . . . . . 6108 1 655 . 1 1 84 84 LEU HD22 H 1 0.95 0.01 . 2 . . . . . . . . 6108 1 656 . 1 1 84 84 LEU HD23 H 1 0.95 0.01 . 2 . . . . . . . . 6108 1 657 . 1 1 84 84 LEU C C 13 177.1 0.20 . 1 . . . . . . . . 6108 1 658 . 1 1 85 85 GLU N N 15 122.0 0.25 . 1 . . . . . . . . 6108 1 659 . 1 1 85 85 GLU H H 1 8.25 0.01 . 1 . . . . . . . . 6108 1 660 . 1 1 85 85 GLU CA C 13 56.7 0.20 . 1 . . . . . . . . 6108 1 661 . 1 1 85 85 GLU HA H 1 4.26 0.01 . 1 . . . . . . . . 6108 1 662 . 1 1 85 85 GLU CB C 13 30.1 0.20 . 1 . . . . . . . . 6108 1 663 . 1 1 85 85 GLU HB2 H 1 1.93 0.01 . 2 . . . . . . . . 6108 1 664 . 1 1 85 85 GLU HB3 H 1 2.03 0.01 . 2 . . . . . . . . 6108 1 665 . 1 1 85 85 GLU HG2 H 1 2.29 0.01 . 1 . . . . . . . . 6108 1 666 . 1 1 85 85 GLU HG3 H 1 2.29 0.01 . 1 . . . . . . . . 6108 1 667 . 1 1 85 85 GLU C C 13 175.4 0.20 . 1 . . . . . . . . 6108 1 668 . 1 1 86 86 HIS N N 15 124.9 0.25 . 1 . . . . . . . . 6108 1 669 . 1 1 86 86 HIS H H 1 8.02 0.01 . 1 . . . . . . . . 6108 1 670 . 1 1 86 86 HIS CA C 13 56.8 0.20 . 1 . . . . . . . . 6108 1 671 . 1 1 86 86 HIS HA H 1 4.50 0.01 . 1 . . . . . . . . 6108 1 672 . 1 1 86 86 HIS HB2 H 1 3.13 0.01 . 2 . . . . . . . . 6108 1 673 . 1 1 86 86 HIS HB3 H 1 3.27 0.01 . 2 . . . . . . . . 6108 1 674 . 1 1 86 86 HIS HD2 H 1 8.54 0.01 . 1 . . . . . . . . 6108 1 675 . 1 1 86 86 HIS HE1 H 1 7.27 0.01 . 1 . . . . . . . . 6108 1 stop_ save_