data_5059 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5059 _Entry.Title ; Chemical shift assignments for EC005 from E. coli ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2001-06-15 _Entry.Accession_date 2001-06-18 _Entry.Last_release_date 2002-08-22 _Entry.Original_release_date 2002-08-22 _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 'Residues 1-20 are from the His-Tag. EC005 actually comprises resiudes 20-97 in this deposition.' _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 Adelinda Yee . . . 5059 2 X. Chang . . . 5059 3 A. Pineda_Lucena . . . 5059 4 B. Wu . . . 5059 5 A. Semesi . . . 5059 6 B. Le . . . 5059 7 T. Ramelot . . . 5059 8 G. Lee . M. . 5059 9 S. Bhattacharyya . . . 5059 10 P. Gutierrez . . . 5059 11 A. Denisov . . . 5059 12 C. Lee . H. . 5059 13 J. Cort . R. . 5059 14 G. Kozlov . . . 5059 15 J. Liao . . . 5059 16 G. Finak . . . 5059 17 L. Chen . . . 5059 18 D. Wishart . . . 5059 19 W. Lee . . . 5059 20 L. McIntosh . P. . 5059 21 Kalle Gehring . . . 5059 22 M. Kennedy . A. . 5059 23 A. Edwards . M. . 5059 24 Cheryl Arrowsmith . H. . 5059 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 5059 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 350 5059 '13C chemical shifts' 126 5059 '15N chemical shifts' 59 5059 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 . . 2002-08-22 2001-06-15 original author . 5059 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5059 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 21843898 _Citation.DOI . _Citation.PubMed_ID 11854485 _Citation.Full_citation . _Citation.Title 'An NMR Approach to Stuctural Proteomics' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Proc. Natl. Acad. Sci. U.S.A.' _Citation.Journal_name_full . _Citation.Journal_volume 99 _Citation.Journal_issue 4 _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 1825 _Citation.Page_last 1830 _Citation.Year 2002 _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 Adelinda Yee . . . 5059 1 2 X. Chang . . . 5059 1 3 A. Pineda_Lucena . . . 5059 1 4 B. Wu . . . 5059 1 5 A. Semesi . . . 5059 1 6 B. Le . . . 5059 1 7 T. Ramelot . . . 5059 1 8 G. Lee . M. . 5059 1 9 S. Bhattacharyya . . . 5059 1 10 P. Gutierrez . . . 5059 1 11 A. Denisov . . . 5059 1 12 C. Lee . H. . 5059 1 13 J. Cort . R. . 5059 1 14 G. Kozlov . . . 5059 1 15 J. Liao . . . 5059 1 16 G. Finak . . . 5059 1 17 L. Chen . . . 5059 1 18 D. Wishart . . . 5059 1 19 W. Lee . . . 5059 1 20 L. McIntosh . P. . 5059 1 21 Kalle Gehring . . . 5059 1 22 M. Kennedy . A. . 5059 1 23 A. Edwards . M. . 5059 1 24 Cheryl Arrowsmith . H. . 5059 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Structural genomics' 5059 1 stop_ save_ save_ref_1 _Citation.Sf_category citations _Citation.Sf_framecode ref_1 _Citation.Entry_ID 5059 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 9097040 _Citation.Full_citation ; Itoh T, Aiba H, Baba T, Hayashi K, Inada T, Isono K, Kasai H, Kimura S, Kitakawa M, Kitagawa M, Makino K, Miki T, Mizobuchi K, Mori H, Mori T, Motomura K, Nakade S, Nakamura Y, Nashimoto H, Nishio Y, Oshima T, Saito N, Sampei G, Seki Y, Horiuchi T, et al. A 460-kb DNA sequence of the Escherichia coli K-12 genome corresponding to the 40.1-50.0 min region on the linkage map. DNA Res. 1996 Dec 31;3(6):379-92. ; _Citation.Title 'A 460-kb DNA sequence of the Escherichia coli K-12 genome corresponding to the 40.1-50.0 min region on the linkage map.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'DNA Res.' _Citation.Journal_name_full 'DNA research : an international journal for rapid publication of reports on genes and genomes' _Citation.Journal_volume 3 _Citation.Journal_issue 6 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1340-2838 _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 379 _Citation.Page_last 392 _Citation.Year 1996 _Citation.Details ; The 465,813 base pair sequence corresponding to the 40.1-50.0 min region on the genetic map of Escherichia coli K-12 (W3110) was determined. Analysis of the sequence revealed that this region contained at least 466 potential open reading frames, of which 187 (40%) were previously reported, 105 (23%) were homologous to other known genes, 103 (22%) were identical or similar to hypothetical genes registered in databases, and the remaining 71 (15%) did not show a significant similarity to any other gene. At the 45.2-46.0 min region, we found a very large cluster of about 30 genes, whose functions are involved in the biosynthesis of polysaccharides as the components of outer membranes. In addition, we identified a new asn-tRNA gene, designated asnW, between the asnT and asnU genes and a new lysogenic phage attachment site as the cis-element. ; 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 T. Itoh T. . . 5059 2 2 H. Aiba H. . . 5059 2 3 T. Baba T. . . 5059 2 4 K. Hayashi K. . . 5059 2 5 T. Inada T. . . 5059 2 6 K. Isono K. . . 5059 2 7 H. Kasai H. . . 5059 2 8 S. Kimura S. . . 5059 2 9 M. Kitakawa M. . . 5059 2 10 M. Kitagawa M. . . 5059 2 11 K. Makino K. . . 5059 2 12 T. Miki T. . . 5059 2 13 K. Mizobuchi K. . . 5059 2 14 H. Mori H. . . 5059 2 15 T. Mori T. . . 5059 2 16 K. Motomura K. . . 5059 2 17 S. Nakade S. . . 5059 2 18 Y. Nakamura Y. . . 5059 2 19 H. Nashimoto H. . . 5059 2 20 Y. Nishio Y. . . 5059 2 21 T. Oshima T. . . 5059 2 22 N. Saito N. . . 5059 2 23 G. Sampei G. . . 5059 2 24 Y. Seki Y. . . 5059 2 25 T. Horiuchi T. . . 5059 2 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_EC005 _Assembly.Sf_category assembly _Assembly.Sf_framecode system_EC005 _Assembly.Entry_ID 5059 _Assembly.ID 1 _Assembly.Name EC005 _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 5059 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 EC005 1 $EC005 . . . native . . . . . 5059 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 1JE3 . . . . . . 5059 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID EC005 system 5059 1 EC005 abbreviation 5059 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_EC005 _Entity.Sf_category entity _Entity.Sf_framecode EC005 _Entity.Entry_ID 5059 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name EC005 _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 MKNIVPDYRLDMVGEPCPYP AVATLEAMPQLKKGEILEVV SDCPQSINNIPLDARNHGYT VLDIQQDGPTIRYLIQK ; _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 97 _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 10802.3 _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 1JE3 . "Solution Structure Of Ec005 From Escherichia Coli" . . . . . 100.00 97 100.00 100.00 3.81e-64 . . . . 5059 1 2 no DBJ BAA15758 . "conserved hypothetical protein [Escherichia coli str. K-12 substr. W3110]" . . . . . 79.38 77 100.00 100.00 1.33e-48 . . . . 5059 1 3 no DBJ BAB36092 . "hypothetical protein [Escherichia coli O157:H7 str. Sakai]" . . . . . 79.38 77 100.00 100.00 1.33e-48 . . . . 5059 1 4 no DBJ BAG77685 . "conserved hypothetical protein [Escherichia coli SE11]" . . . . . 79.38 77 100.00 100.00 1.33e-48 . . . . 5059 1 5 no DBJ BAI26061 . "conserved predicted protein [Escherichia coli O26:H11 str. 11368]" . . . . . 79.38 77 100.00 100.00 1.33e-48 . . . . 5059 1 6 no DBJ BAI30978 . "conserved predicted protein [Escherichia coli O103:H2 str. 12009]" . . . . . 79.38 77 98.70 100.00 2.24e-48 . . . . 5059 1 7 no EMBL CAD05714 . "conserved hypothetical protein [Salmonella enterica subsp. enterica serovar Typhi str. CT18]" . . . . . 79.38 77 100.00 100.00 1.33e-48 . . . . 5059 1 8 no EMBL CAP76412 . "UPF0033 protein yedF [Escherichia coli LF82]" . . . . . 79.38 77 100.00 100.00 1.33e-48 . . . . 5059 1 9 no EMBL CAQ88691 . "conserved hypothetical protein [Escherichia fergusonii ATCC 35469]" . . . . . 79.38 77 100.00 100.00 1.33e-48 . . . . 5059 1 10 no EMBL CAQ98867 . "conserved hypothetical protein [Escherichia coli IAI1]" . . . . . 79.38 77 100.00 100.00 1.33e-48 . . . . 5059 1 11 no EMBL CAR03284 . "conserved hypothetical protein [Escherichia coli S88]" . . . . . 79.38 77 100.00 100.00 1.33e-48 . . . . 5059 1 12 no GB AAA71973 . "level of amino acid identity between E. coli and S.typhimurium proteins strongly indicates authentic gene [Salmonella enterica " . . . . . 79.38 77 100.00 100.00 1.33e-48 . . . . 5059 1 13 no GB AAA82578 . "Orf9 [Escherichia coli]" . . . . . 79.38 77 100.00 100.00 1.33e-48 . . . . 5059 1 14 no GB AAC74997 . "putative TusA family sulfurtransferase [Escherichia coli str. K-12 substr. MG1655]" . . . . . 79.38 77 100.00 100.00 1.33e-48 . . . . 5059 1 15 no GB AAG56945 . "orf, hypothetical protein [Escherichia coli O157:H7 str. EDL933]" . . . . . 79.38 77 100.00 100.00 1.33e-48 . . . . 5059 1 16 no GB AAL20878 . "putative transcriptional regulator [Salmonella enterica subsp. enterica serovar Typhimurium str. LT2]" . . . . . 79.38 77 100.00 100.00 1.33e-48 . . . . 5059 1 17 no PIR AG0751 . "conserved hypothetical protein STY2174 [imported] - Salmonella enterica subsp. enterica serovar Typhi (strain CT18)" . . . . . 79.38 77 100.00 100.00 1.33e-48 . . . . 5059 1 18 no REF NP_288391 . "hypothetical protein Z3020 [Escherichia coli O157:H7 str. EDL933]" . . . . . 79.38 77 100.00 100.00 1.33e-48 . . . . 5059 1 19 no REF NP_310696 . "hypothetical protein ECs2669 [Escherichia coli O157:H7 str. Sakai]" . . . . . 79.38 77 100.00 100.00 1.33e-48 . . . . 5059 1 20 no REF NP_416440 . "putative TusA family sulfurtransferase [Escherichia coli str. K-12 substr. MG1655]" . . . . . 79.38 77 100.00 100.00 1.33e-48 . . . . 5059 1 21 no REF NP_456527 . "hypothetical protein STY2174 [Salmonella enterica subsp. enterica serovar Typhi str. CT18]" . . . . . 79.38 77 100.00 100.00 1.33e-48 . . . . 5059 1 22 no REF NP_460919 . "hypothetical protein STM1966 [Salmonella enterica subsp. enterica serovar Typhimurium str. LT2]" . . . . . 79.38 77 100.00 100.00 1.33e-48 . . . . 5059 1 23 no SP P0AA31 . "RecName: Full=UPF0033 protein YedF [Escherichia coli K-12]" . . . . . 79.38 77 100.00 100.00 1.33e-48 . . . . 5059 1 24 no SP P0AA32 . "RecName: Full=UPF0033 protein YedF [Escherichia coli CFT073]" . . . . . 79.38 77 100.00 100.00 1.33e-48 . . . . 5059 1 25 no SP P0AA33 . "RecName: Full=UPF0033 protein YedF [Escherichia coli O157:H7]" . . . . . 79.38 77 100.00 100.00 1.33e-48 . . . . 5059 1 26 no SP P0AA34 . "RecName: Full=UPF0033 protein YedF [Salmonella enterica subsp. enterica serovar Typhimurium str. LT2]" . . . . . 79.38 77 100.00 100.00 1.33e-48 . . . . 5059 1 27 no SP P0AA35 . "RecName: Full=UPF0033 protein YedF [Salmonella enterica subsp. enterica serovar Typhi]" . . . . . 79.38 77 100.00 100.00 1.33e-48 . . . . 5059 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID EC005 common 5059 1 EC005 abbreviation 5059 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 . MET . 5059 1 2 . GLY . 5059 1 3 . SER . 5059 1 4 . SER . 5059 1 5 . HIS . 5059 1 6 . HIS . 5059 1 7 . HIS . 5059 1 8 . HIS . 5059 1 9 . HIS . 5059 1 10 . HIS . 5059 1 11 . SER . 5059 1 12 . SER . 5059 1 13 . GLY . 5059 1 14 . LEU . 5059 1 15 . VAL . 5059 1 16 . PRO . 5059 1 17 . ARG . 5059 1 18 . GLY . 5059 1 19 . SER . 5059 1 20 . HIS . 5059 1 21 . MET . 5059 1 22 . LYS . 5059 1 23 . ASN . 5059 1 24 . ILE . 5059 1 25 . VAL . 5059 1 26 . PRO . 5059 1 27 . ASP . 5059 1 28 . TYR . 5059 1 29 . ARG . 5059 1 30 . LEU . 5059 1 31 . ASP . 5059 1 32 . MET . 5059 1 33 . VAL . 5059 1 34 . GLY . 5059 1 35 . GLU . 5059 1 36 . PRO . 5059 1 37 . CYS . 5059 1 38 . PRO . 5059 1 39 . TYR . 5059 1 40 . PRO . 5059 1 41 . ALA . 5059 1 42 . VAL . 5059 1 43 . ALA . 5059 1 44 . THR . 5059 1 45 . LEU . 5059 1 46 . GLU . 5059 1 47 . ALA . 5059 1 48 . MET . 5059 1 49 . PRO . 5059 1 50 . GLN . 5059 1 51 . LEU . 5059 1 52 . LYS . 5059 1 53 . LYS . 5059 1 54 . GLY . 5059 1 55 . GLU . 5059 1 56 . ILE . 5059 1 57 . LEU . 5059 1 58 . GLU . 5059 1 59 . VAL . 5059 1 60 . VAL . 5059 1 61 . SER . 5059 1 62 . ASP . 5059 1 63 . CYS . 5059 1 64 . PRO . 5059 1 65 . GLN . 5059 1 66 . SER . 5059 1 67 . ILE . 5059 1 68 . ASN . 5059 1 69 . ASN . 5059 1 70 . ILE . 5059 1 71 . PRO . 5059 1 72 . LEU . 5059 1 73 . ASP . 5059 1 74 . ALA . 5059 1 75 . ARG . 5059 1 76 . ASN . 5059 1 77 . HIS . 5059 1 78 . GLY . 5059 1 79 . TYR . 5059 1 80 . THR . 5059 1 81 . VAL . 5059 1 82 . LEU . 5059 1 83 . ASP . 5059 1 84 . ILE . 5059 1 85 . GLN . 5059 1 86 . GLN . 5059 1 87 . ASP . 5059 1 88 . GLY . 5059 1 89 . PRO . 5059 1 90 . THR . 5059 1 91 . ILE . 5059 1 92 . ARG . 5059 1 93 . TYR . 5059 1 94 . LEU . 5059 1 95 . ILE . 5059 1 96 . GLN . 5059 1 97 . LYS . 5059 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 5059 1 . GLY 2 2 5059 1 . SER 3 3 5059 1 . SER 4 4 5059 1 . HIS 5 5 5059 1 . HIS 6 6 5059 1 . HIS 7 7 5059 1 . HIS 8 8 5059 1 . HIS 9 9 5059 1 . HIS 10 10 5059 1 . SER 11 11 5059 1 . SER 12 12 5059 1 . GLY 13 13 5059 1 . LEU 14 14 5059 1 . VAL 15 15 5059 1 . PRO 16 16 5059 1 . ARG 17 17 5059 1 . GLY 18 18 5059 1 . SER 19 19 5059 1 . HIS 20 20 5059 1 . MET 21 21 5059 1 . LYS 22 22 5059 1 . ASN 23 23 5059 1 . ILE 24 24 5059 1 . VAL 25 25 5059 1 . PRO 26 26 5059 1 . ASP 27 27 5059 1 . TYR 28 28 5059 1 . ARG 29 29 5059 1 . LEU 30 30 5059 1 . ASP 31 31 5059 1 . MET 32 32 5059 1 . VAL 33 33 5059 1 . GLY 34 34 5059 1 . GLU 35 35 5059 1 . PRO 36 36 5059 1 . CYS 37 37 5059 1 . PRO 38 38 5059 1 . TYR 39 39 5059 1 . PRO 40 40 5059 1 . ALA 41 41 5059 1 . VAL 42 42 5059 1 . ALA 43 43 5059 1 . THR 44 44 5059 1 . LEU 45 45 5059 1 . GLU 46 46 5059 1 . ALA 47 47 5059 1 . MET 48 48 5059 1 . PRO 49 49 5059 1 . GLN 50 50 5059 1 . LEU 51 51 5059 1 . LYS 52 52 5059 1 . LYS 53 53 5059 1 . GLY 54 54 5059 1 . GLU 55 55 5059 1 . ILE 56 56 5059 1 . LEU 57 57 5059 1 . GLU 58 58 5059 1 . VAL 59 59 5059 1 . VAL 60 60 5059 1 . SER 61 61 5059 1 . ASP 62 62 5059 1 . CYS 63 63 5059 1 . PRO 64 64 5059 1 . GLN 65 65 5059 1 . SER 66 66 5059 1 . ILE 67 67 5059 1 . ASN 68 68 5059 1 . ASN 69 69 5059 1 . ILE 70 70 5059 1 . PRO 71 71 5059 1 . LEU 72 72 5059 1 . ASP 73 73 5059 1 . ALA 74 74 5059 1 . ARG 75 75 5059 1 . ASN 76 76 5059 1 . HIS 77 77 5059 1 . GLY 78 78 5059 1 . TYR 79 79 5059 1 . THR 80 80 5059 1 . VAL 81 81 5059 1 . LEU 82 82 5059 1 . ASP 83 83 5059 1 . ILE 84 84 5059 1 . GLN 85 85 5059 1 . GLN 86 86 5059 1 . ASP 87 87 5059 1 . GLY 88 88 5059 1 . PRO 89 89 5059 1 . THR 90 90 5059 1 . ILE 91 91 5059 1 . ARG 92 92 5059 1 . TYR 93 93 5059 1 . LEU 94 94 5059 1 . ILE 95 95 5059 1 . GLN 96 96 5059 1 . LYS 97 97 5059 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 5059 _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 $EC005 . 562 organism . 'Escherichia coli' 'Escherichia coli' . . Eubacteria . Escherichia coli K-12 . . . . . . . . . . . . . . . YEDF . . . . 5059 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 5059 _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 $EC005 . 'recombinant technology' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5059 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5059 _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 EC005 [U-15N] . . 1 $EC005 . . 2.0 1.0 2.0 mM . . . . 5059 1 2 'phosphate buffer' . . . . . . . 50 . . mM . . . . 5059 1 3 NaCl . . . . . . . 0.15 . . M . . . . 5059 1 4 DTT . . . . . . . 1 . . mM . . . . 5059 1 5 NaN3 . . . . . . . 1 . . mM . . . . 5059 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 5059 _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 EC005 '[U-15N; U-13C]' . . 1 $EC005 . . 2.0 1.0 2.0 mM . . . . 5059 2 2 'phosphate buffer' . . . . . . . 50 . . mM . . . . 5059 2 3 NaCl . . . . . . . 0.15 . . M . . . . 5059 2 4 DTT . . . . . . . 1 . . mM . . . . 5059 2 5 NaN3 . . . . . . . 1 . . mM . . . . 5059 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 5059 _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 EC005 . . . 1 $EC005 . . 2.0 1.0 2.0 mM . . . . 5059 3 2 'phosphate buffer' . . . . . . . 50 . . mM . . . . 5059 3 3 NaCl . . . . . . . 0.15 . . M . . . . 5059 3 4 DTT . . . . . . . 1 . . mM . . . . 5059 3 5 NaN3 . . . . . . . 1 . . mM . . . . 5059 3 stop_ save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode Ex-cond_1 _Sample_condition_list.Entry_ID 5059 _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 7.5 0.1 n/a 5059 1 temperature 310 1 K 5059 1 'ionic strength' 0.3 . M 5059 1 stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Software.Sf_category software _Software.Sf_framecode XWINNMR _Software.Entry_ID 5059 _Software.ID 1 _Software.Name XWINNMR _Software.Version 2.1 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'collection of data' 5059 1 stop_ save_ save_GIFA _Software.Sf_category software _Software.Sf_framecode GIFA _Software.Entry_ID 5059 _Software.ID 2 _Software.Name GIFA _Software.Version 4.31 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data processing' 5059 2 stop_ save_ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 5059 _Software.ID 3 _Software.Name XEASY _Software.Version 1.3.13 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 5059 3 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 5059 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5059 _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 DRX . 500 . . . 5059 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 5059 _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 '1H-15N TOCSY' . . . . . . . . . . . . . . . . 1 $Ex-cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5059 1 2 '1H-15N NOESY' . . . . . . . . . . . . . . . . 1 $Ex-cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5059 1 3 '1H-13C TOCSY' . . . . . . . . . . . . . . . . 1 $Ex-cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5059 1 4 '1H-13C NOESY' . . . . . . . . . . . . . . . . 1 $Ex-cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5059 1 5 HNCACB . . . . . . . . . . . . . . . . 1 $Ex-cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5059 1 6 CBCA(CO)NH . . . . . . . . . . . . . . . . 1 $Ex-cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5059 1 stop_ save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 5059 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '1H-15N TOCSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 5059 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '1H-15N NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 5059 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name '1H-13C TOCSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4 _NMR_spec_expt.Entry_ID 5059 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name '1H-13C NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_5 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_5 _NMR_spec_expt.Entry_ID 5059 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name HNCACB _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_6 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_6 _NMR_spec_expt.Entry_ID 5059 _NMR_spec_expt.ID 6 _NMR_spec_expt.Name CBCA(CO)NH _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . 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 5059 _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 . . . . . . . . . 5059 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . . . . . 5059 1 C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . . . . . . . 5059 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_shifts_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shifts_set_1 _Assigned_chem_shift_list.Entry_ID 5059 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Ex-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 ; The His-tag was not cut off for the NMR study, even though the chemical shifts were not reported here. ; _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 . 5059 1 . . 2 $sample_2 . 5059 1 . . 3 $sample_3 . 5059 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 25 25 VAL N N 15 128.9 0.25 . 1 . . . . . . . . 5059 1 2 . 1 1 25 25 VAL H H 1 8.68 0.01 . 1 . . . . . . . . 5059 1 3 . 1 1 25 25 VAL HA H 1 4.73 0.01 . 1 . . . . . . . . 5059 1 4 . 1 1 25 25 VAL HB H 1 2.26 0.01 . 1 . . . . . . . . 5059 1 5 . 1 1 25 25 VAL HG11 H 1 1.04 0.01 . 2 . . . . . . . . 5059 1 6 . 1 1 25 25 VAL HG12 H 1 1.04 0.01 . 2 . . . . . . . . 5059 1 7 . 1 1 25 25 VAL HG13 H 1 1.04 0.01 . 2 . . . . . . . . 5059 1 8 . 1 1 25 25 VAL HG21 H 1 1.20 0.01 . 2 . . . . . . . . 5059 1 9 . 1 1 25 25 VAL HG22 H 1 1.20 0.01 . 2 . . . . . . . . 5059 1 10 . 1 1 25 25 VAL HG23 H 1 1.20 0.01 . 2 . . . . . . . . 5059 1 11 . 1 1 26 26 PRO CB C 13 32.6 0.20 . 1 . . . . . . . . 5059 1 12 . 1 1 26 26 PRO HB2 H 1 2.36 0.01 . 2 . . . . . . . . 5059 1 13 . 1 1 27 27 ASP N N 15 120.7 0.25 . 1 . . . . . . . . 5059 1 14 . 1 1 27 27 ASP H H 1 9.22 0.01 . 1 . . . . . . . . 5059 1 15 . 1 1 27 27 ASP CA C 13 56.7 0.20 . 1 . . . . . . . . 5059 1 16 . 1 1 27 27 ASP HA H 1 4.76 0.01 . 1 . . . . . . . . 5059 1 17 . 1 1 27 27 ASP CB C 13 43.6 0.20 . 1 . . . . . . . . 5059 1 18 . 1 1 27 27 ASP HB2 H 1 3.00 0.01 . 2 . . . . . . . . 5059 1 19 . 1 1 27 27 ASP HB3 H 1 2.70 0.01 . 2 . . . . . . . . 5059 1 20 . 1 1 28 28 TYR N N 15 115.6 0.25 . 1 . . . . . . . . 5059 1 21 . 1 1 28 28 TYR H H 1 8.34 0.01 . 1 . . . . . . . . 5059 1 22 . 1 1 28 28 TYR CA C 13 56.4 0.20 . 1 . . . . . . . . 5059 1 23 . 1 1 28 28 TYR HA H 1 5.26 0.01 . 1 . . . . . . . . 5059 1 24 . 1 1 28 28 TYR CB C 13 43.7 0.20 . 1 . . . . . . . . 5059 1 25 . 1 1 28 28 TYR HB2 H 1 3.29 0.01 . 2 . . . . . . . . 5059 1 26 . 1 1 28 28 TYR HB3 H 1 3.00 0.01 . 2 . . . . . . . . 5059 1 27 . 1 1 28 28 TYR HD2 H 1 7.20 0.01 . 3 . . . . . . . . 5059 1 28 . 1 1 29 29 ARG N N 15 122.2 0.25 . 1 . . . . . . . . 5059 1 29 . 1 1 29 29 ARG H H 1 9.11 0.01 . 1 . . . . . . . . 5059 1 30 . 1 1 29 29 ARG CA C 13 54.8 0.20 . 1 . . . . . . . . 5059 1 31 . 1 1 29 29 ARG HA H 1 5.79 0.01 . 1 . . . . . . . . 5059 1 32 . 1 1 29 29 ARG CB C 13 33.6 0.20 . 1 . . . . . . . . 5059 1 33 . 1 1 29 29 ARG HB2 H 1 2.10 0.01 . 2 . . . . . . . . 5059 1 34 . 1 1 29 29 ARG HB3 H 1 1.96 0.01 . 2 . . . . . . . . 5059 1 35 . 1 1 29 29 ARG HG2 H 1 1.79 0.01 . 2 . . . . . . . . 5059 1 36 . 1 1 29 29 ARG HG3 H 1 1.71 0.01 . 2 . . . . . . . . 5059 1 37 . 1 1 30 30 LEU N N 15 127.9 0.25 . 1 . . . . . . . . 5059 1 38 . 1 1 30 30 LEU H H 1 9.72 0.01 . 1 . . . . . . . . 5059 1 39 . 1 1 30 30 LEU CA C 13 53.5 0.20 . 1 . . . . . . . . 5059 1 40 . 1 1 30 30 LEU HA H 1 5.02 0.01 . 1 . . . . . . . . 5059 1 41 . 1 1 30 30 LEU CB C 13 45.1 0.20 . 1 . . . . . . . . 5059 1 42 . 1 1 30 30 LEU HB2 H 1 2.10 0.01 . 2 . . . . . . . . 5059 1 43 . 1 1 30 30 LEU HB3 H 1 2.01 0.01 . 2 . . . . . . . . 5059 1 44 . 1 1 30 30 LEU HG H 1 1.75 0.01 . 1 . . . . . . . . 5059 1 45 . 1 1 30 30 LEU HD11 H 1 1.07 0.01 . 2 . . . . . . . . 5059 1 46 . 1 1 30 30 LEU HD12 H 1 1.07 0.01 . 2 . . . . . . . . 5059 1 47 . 1 1 30 30 LEU HD13 H 1 1.07 0.01 . 2 . . . . . . . . 5059 1 48 . 1 1 30 30 LEU HD21 H 1 1.18 0.01 . 2 . . . . . . . . 5059 1 49 . 1 1 30 30 LEU HD22 H 1 1.18 0.01 . 2 . . . . . . . . 5059 1 50 . 1 1 30 30 LEU HD23 H 1 1.18 0.01 . 2 . . . . . . . . 5059 1 51 . 1 1 31 31 ASP N N 15 126.6 0.25 . 1 . . . . . . . . 5059 1 52 . 1 1 31 31 ASP H H 1 8.76 0.01 . 1 . . . . . . . . 5059 1 53 . 1 1 31 31 ASP CA C 13 53.7 0.20 . 1 . . . . . . . . 5059 1 54 . 1 1 31 31 ASP CB C 13 41.0 0.20 . 1 . . . . . . . . 5059 1 55 . 1 1 32 32 MET N N 15 123.8 0.25 . 1 . . . . . . . . 5059 1 56 . 1 1 32 32 MET H H 1 9.04 0.01 . 1 . . . . . . . . 5059 1 57 . 1 1 32 32 MET CA C 13 52.4 0.20 . 1 . . . . . . . . 5059 1 58 . 1 1 32 32 MET HA H 1 5.44 0.01 . 1 . . . . . . . . 5059 1 59 . 1 1 32 32 MET CB C 13 32.4 0.20 . 1 . . . . . . . . 5059 1 60 . 1 1 32 32 MET HB2 H 1 2.28 0.01 . 2 . . . . . . . . 5059 1 61 . 1 1 32 32 MET HB3 H 1 2.41 0.01 . 2 . . . . . . . . 5059 1 62 . 1 1 32 32 MET HG2 H 1 2.59 0.01 . 2 . . . . . . . . 5059 1 63 . 1 1 32 32 MET HE1 H 1 2.71 0.01 . 1 . . . . . . . . 5059 1 64 . 1 1 32 32 MET HE2 H 1 2.71 0.01 . 1 . . . . . . . . 5059 1 65 . 1 1 32 32 MET HE3 H 1 2.71 0.01 . 1 . . . . . . . . 5059 1 66 . 1 1 33 33 VAL N N 15 126.3 0.25 . 1 . . . . . . . . 5059 1 67 . 1 1 33 33 VAL H H 1 8.75 0.01 . 1 . . . . . . . . 5059 1 68 . 1 1 33 33 VAL CA C 13 66.1 0.20 . 1 . . . . . . . . 5059 1 69 . 1 1 33 33 VAL HA H 1 5.02 0.01 . 1 . . . . . . . . 5059 1 70 . 1 1 33 33 VAL CB C 13 30.6 0.20 . 1 . . . . . . . . 5059 1 71 . 1 1 33 33 VAL HB H 1 2.55 0.01 . 1 . . . . . . . . 5059 1 72 . 1 1 33 33 VAL HG11 H 1 1.19 0.01 . 2 . . . . . . . . 5059 1 73 . 1 1 33 33 VAL HG12 H 1 1.19 0.01 . 2 . . . . . . . . 5059 1 74 . 1 1 33 33 VAL HG13 H 1 1.19 0.01 . 2 . . . . . . . . 5059 1 75 . 1 1 33 33 VAL HG21 H 1 1.28 0.01 . 2 . . . . . . . . 5059 1 76 . 1 1 33 33 VAL HG22 H 1 1.28 0.01 . 2 . . . . . . . . 5059 1 77 . 1 1 33 33 VAL HG23 H 1 1.28 0.01 . 2 . . . . . . . . 5059 1 78 . 1 1 34 34 GLY N N 15 118.1 0.25 . 1 . . . . . . . . 5059 1 79 . 1 1 34 34 GLY H H 1 10.42 0.01 . 1 . . . . . . . . 5059 1 80 . 1 1 34 34 GLY CA C 13 44.6 0.20 . 1 . . . . . . . . 5059 1 81 . 1 1 34 34 GLY HA2 H 1 4.18 0.01 . 2 . . . . . . . . 5059 1 82 . 1 1 34 34 GLY HA3 H 1 3.93 0.01 . 2 . . . . . . . . 5059 1 83 . 1 1 35 35 GLU N N 15 119.2 0.25 . 1 . . . . . . . . 5059 1 84 . 1 1 35 35 GLU H H 1 7.79 0.01 . 1 . . . . . . . . 5059 1 85 . 1 1 35 35 GLU CA C 13 52.1 0.20 . 1 . . . . . . . . 5059 1 86 . 1 1 35 35 GLU HA H 1 5.44 0.01 . 1 . . . . . . . . 5059 1 87 . 1 1 35 35 GLU CB C 13 30.1 0.20 . 1 . . . . . . . . 5059 1 88 . 1 1 35 35 GLU HB2 H 1 2.22 0.01 . 2 . . . . . . . . 5059 1 89 . 1 1 35 35 GLU HB3 H 1 2.33 0.01 . 2 . . . . . . . . 5059 1 90 . 1 1 35 35 GLU HG2 H 1 2.65 0.01 . 2 . . . . . . . . 5059 1 91 . 1 1 36 36 PRO CD C 13 50.7 0.20 . 1 . . . . . . . . 5059 1 92 . 1 1 36 36 PRO HB2 H 1 2.66 0.01 . 2 . . . . . . . . 5059 1 93 . 1 1 36 36 PRO HG2 H 1 2.45 0.01 . 2 . . . . . . . . 5059 1 94 . 1 1 36 36 PRO HD2 H 1 4.29 0.01 . 2 . . . . . . . . 5059 1 95 . 1 1 37 37 CYS N N 15 119.6 0.25 . 1 . . . . . . . . 5059 1 96 . 1 1 37 37 CYS H H 1 9.44 0.01 . 1 . . . . . . . . 5059 1 97 . 1 1 37 37 CYS HA H 1 4.73 0.01 . 1 . . . . . . . . 5059 1 98 . 1 1 41 41 ALA N N 15 121.7 0.25 . 1 . . . . . . . . 5059 1 99 . 1 1 41 41 ALA H H 1 8.12 0.01 . 1 . . . . . . . . 5059 1 100 . 1 1 41 41 ALA CA C 13 55.4 0.20 . 1 . . . . . . . . 5059 1 101 . 1 1 41 41 ALA HA H 1 4.29 0.01 . 1 . . . . . . . . 5059 1 102 . 1 1 41 41 ALA CB C 13 18.41 0.20 . 1 . . . . . . . . 5059 1 103 . 1 1 41 41 ALA HB1 H 1 1.77 0.01 . 1 . . . . . . . . 5059 1 104 . 1 1 41 41 ALA HB2 H 1 1.77 0.01 . 1 . . . . . . . . 5059 1 105 . 1 1 41 41 ALA HB3 H 1 1.77 0.01 . 1 . . . . . . . . 5059 1 106 . 1 1 42 42 VAL N N 15 120.2 0.25 . 1 . . . . . . . . 5059 1 107 . 1 1 42 42 VAL H H 1 8.28 0.01 . 1 . . . . . . . . 5059 1 108 . 1 1 42 42 VAL CA C 13 66.4 0.20 . 1 . . . . . . . . 5059 1 109 . 1 1 42 42 VAL HA H 1 3.81 0.01 . 1 . . . . . . . . 5059 1 110 . 1 1 42 42 VAL CB C 13 31.9 0.20 . 1 . . . . . . . . 5059 1 111 . 1 1 42 42 VAL HB H 1 2.35 0.01 . 1 . . . . . . . . 5059 1 112 . 1 1 42 42 VAL HG21 H 1 1.31 0.01 . 2 . . . . . . . . 5059 1 113 . 1 1 42 42 VAL HG22 H 1 1.31 0.01 . 2 . . . . . . . . 5059 1 114 . 1 1 42 42 VAL HG23 H 1 1.31 0.01 . 2 . . . . . . . . 5059 1 115 . 1 1 43 43 ALA N N 15 121.2 0.25 . 1 . . . . . . . . 5059 1 116 . 1 1 43 43 ALA H H 1 8.90 0.01 . 1 . . . . . . . . 5059 1 117 . 1 1 43 43 ALA CA C 13 54.6 0.20 . 1 . . . . . . . . 5059 1 118 . 1 1 43 43 ALA HA H 1 4.30 0.01 . 1 . . . . . . . . 5059 1 119 . 1 1 43 43 ALA CB C 13 18.978 0.20 . 1 . . . . . . . . 5059 1 120 . 1 1 43 43 ALA HB1 H 1 1.70 0.01 . 1 . . . . . . . . 5059 1 121 . 1 1 43 43 ALA HB2 H 1 1.70 0.01 . 1 . . . . . . . . 5059 1 122 . 1 1 43 43 ALA HB3 H 1 1.70 0.01 . 1 . . . . . . . . 5059 1 123 . 1 1 44 44 THR N N 15 116.6 0.25 . 1 . . . . . . . . 5059 1 124 . 1 1 44 44 THR H H 1 7.91 0.01 . 1 . . . . . . . . 5059 1 125 . 1 1 44 44 THR CB C 13 69.9 0.20 . 1 . . . . . . . . 5059 1 126 . 1 1 44 44 THR HA H 1 4.53 0.01 . 1 . . . . . . . . 5059 1 127 . 1 1 44 44 THR HB H 1 3.76 0.01 . 1 . . . . . . . . 5059 1 128 . 1 1 44 44 THR HG21 H 1 1.17 0.01 . 1 . . . . . . . . 5059 1 129 . 1 1 44 44 THR HG22 H 1 1.17 0.01 . 1 . . . . . . . . 5059 1 130 . 1 1 44 44 THR HG23 H 1 1.17 0.01 . 1 . . . . . . . . 5059 1 131 . 1 1 45 45 LEU N N 15 119.7 0.25 . 1 . . . . . . . . 5059 1 132 . 1 1 45 45 LEU H H 1 7.86 0.01 . 1 . . . . . . . . 5059 1 133 . 1 1 45 45 LEU CA C 13 57.3 0.20 . 1 . . . . . . . . 5059 1 134 . 1 1 45 45 LEU HA H 1 4.21 0.01 . 1 . . . . . . . . 5059 1 135 . 1 1 45 45 LEU HB2 H 1 2.12 0.01 . 2 . . . . . . . . 5059 1 136 . 1 1 45 45 LEU HB3 H 1 2.03 0.01 . 2 . . . . . . . . 5059 1 137 . 1 1 45 45 LEU CB C 13 40.6 0.20 . 1 . . . . . . . . 5059 1 138 . 1 1 45 45 LEU HG H 1 1.62 0.01 . 1 . . . . . . . . 5059 1 139 . 1 1 45 45 LEU HD21 H 1 0.87 0.01 . 2 . . . . . . . . 5059 1 140 . 1 1 45 45 LEU HD22 H 1 0.87 0.01 . 2 . . . . . . . . 5059 1 141 . 1 1 45 45 LEU HD23 H 1 0.87 0.01 . 2 . . . . . . . . 5059 1 142 . 1 1 46 46 GLU N N 15 117.6 0.25 . 1 . . . . . . . . 5059 1 143 . 1 1 46 46 GLU H H 1 8.22 0.01 . 1 . . . . . . . . 5059 1 144 . 1 1 46 46 GLU CA C 13 57.8 0.20 . 1 . . . . . . . . 5059 1 145 . 1 1 46 46 GLU HA H 1 4.40 0.01 . 1 . . . . . . . . 5059 1 146 . 1 1 46 46 GLU CB C 13 36.7 0.20 . 1 . . . . . . . . 5059 1 147 . 1 1 46 46 GLU HB2 H 1 2.49 0.01 . 2 . . . . . . . . 5059 1 148 . 1 1 46 46 GLU HB3 H 1 2.34 0.01 . 2 . . . . . . . . 5059 1 149 . 1 1 46 46 GLU HG2 H 1 2.75 0.01 . 2 . . . . . . . . 5059 1 150 . 1 1 46 46 GLU HG3 H 1 2.71 0.01 . 2 . . . . . . . . 5059 1 151 . 1 1 47 47 ALA N N 15 122.2 0.25 . 1 . . . . . . . . 5059 1 152 . 1 1 47 47 ALA H H 1 7.90 0.01 . 1 . . . . . . . . 5059 1 153 . 1 1 47 47 ALA CA C 13 53.5 0.20 . 1 . . . . . . . . 5059 1 154 . 1 1 47 47 ALA HA H 1 4.51 0.01 . 1 . . . . . . . . 5059 1 155 . 1 1 47 47 ALA CB C 13 19.606 0.20 . 1 . . . . . . . . 5059 1 156 . 1 1 47 47 ALA HB1 H 1 1.64 0.01 . 1 . . . . . . . . 5059 1 157 . 1 1 47 47 ALA HB2 H 1 1.64 0.01 . 1 . . . . . . . . 5059 1 158 . 1 1 47 47 ALA HB3 H 1 1.64 0.01 . 1 . . . . . . . . 5059 1 159 . 1 1 48 48 MET N N 15 114.5 0.25 . 1 . . . . . . . . 5059 1 160 . 1 1 48 48 MET H H 1 7.53 0.01 . 1 . . . . . . . . 5059 1 161 . 1 1 48 48 MET CA C 13 56.6 0.20 . 1 . . . . . . . . 5059 1 162 . 1 1 48 48 MET HA H 1 4.67 0.01 . 1 . . . . . . . . 5059 1 163 . 1 1 48 48 MET CB C 13 28.9 0.20 . 1 . . . . . . . . 5059 1 164 . 1 1 48 48 MET HB2 H 1 2.07 0.01 . 2 . . . . . . . . 5059 1 165 . 1 1 48 48 MET HB3 H 1 2.13 0.01 . 2 . . . . . . . . 5059 1 166 . 1 1 48 48 MET HG2 H 1 2.88 0.01 . 2 . . . . . . . . 5059 1 167 . 1 1 51 51 LEU N N 15 122.7 0.25 . 1 . . . . . . . . 5059 1 168 . 1 1 51 51 LEU H H 1 7.80 0.01 . 1 . . . . . . . . 5059 1 169 . 1 1 51 51 LEU CA C 13 55.9 0.20 . 1 . . . . . . . . 5059 1 170 . 1 1 51 51 LEU HA H 1 4.51 0.01 . 1 . . . . . . . . 5059 1 171 . 1 1 51 51 LEU CB C 13 42.2 0.20 . 1 . . . . . . . . 5059 1 172 . 1 1 51 51 LEU HB2 H 1 1.96 0.01 . 2 . . . . . . . . 5059 1 173 . 1 1 51 51 LEU HG H 1 2.23 0.01 . 1 . . . . . . . . 5059 1 174 . 1 1 51 51 LEU HD11 H 1 0.78 0.01 . 2 . . . . . . . . 5059 1 175 . 1 1 51 51 LEU HD12 H 1 0.78 0.01 . 2 . . . . . . . . 5059 1 176 . 1 1 51 51 LEU HD13 H 1 0.78 0.01 . 2 . . . . . . . . 5059 1 177 . 1 1 51 51 LEU HD21 H 1 1.10 0.01 . 2 . . . . . . . . 5059 1 178 . 1 1 51 51 LEU HD22 H 1 1.10 0.01 . 2 . . . . . . . . 5059 1 179 . 1 1 51 51 LEU HD23 H 1 1.10 0.01 . 2 . . . . . . . . 5059 1 180 . 1 1 52 52 LYS N N 15 122.7 0.25 . 1 . . . . . . . . 5059 1 181 . 1 1 52 52 LYS H H 1 9.55 0.01 . 1 . . . . . . . . 5059 1 182 . 1 1 52 52 LYS CA C 13 54.3 0.20 . 1 . . . . . . . . 5059 1 183 . 1 1 52 52 LYS HA H 1 4.80 0.01 . 1 . . . . . . . . 5059 1 184 . 1 1 52 52 LYS CB C 13 33.5 0.20 . 1 . . . . . . . . 5059 1 185 . 1 1 52 52 LYS HB2 H 1 2.20 0.01 . 2 . . . . . . . . 5059 1 186 . 1 1 52 52 LYS HB3 H 1 1.80 0.01 . 2 . . . . . . . . 5059 1 187 . 1 1 52 52 LYS HG2 H 1 1.86 0.01 . 2 . . . . . . . . 5059 1 188 . 1 1 53 53 LYS H H 1 9.25 0.01 . 1 . . . . . . . . 5059 1 189 . 1 1 53 53 LYS CA C 13 58.2 0.20 . 1 . . . . . . . . 5059 1 190 . 1 1 53 53 LYS CB C 13 31.7 0.20 . 1 . . . . . . . . 5059 1 191 . 1 1 54 54 GLY N N 15 116.6 0.25 . 1 . . . . . . . . 5059 1 192 . 1 1 54 54 GLY H H 1 9.72 0.01 . 1 . . . . . . . . 5059 1 193 . 1 1 54 54 GLY CA C 13 44.9 0.20 . 1 . . . . . . . . 5059 1 194 . 1 1 54 54 GLY HA2 H 1 4.08 0.01 . 2 . . . . . . . . 5059 1 195 . 1 1 54 54 GLY HA3 H 1 3.89 0.01 . 2 . . . . . . . . 5059 1 196 . 1 1 55 55 GLU N N 15 121.7 0.25 . 1 . . . . . . . . 5059 1 197 . 1 1 55 55 GLU H H 1 8.71 0.01 . 1 . . . . . . . . 5059 1 198 . 1 1 55 55 GLU CA C 13 57.2 0.20 . 1 . . . . . . . . 5059 1 199 . 1 1 55 55 GLU HA H 1 4.81 0.01 . 1 . . . . . . . . 5059 1 200 . 1 1 55 55 GLU CB C 13 30.9 0.20 . 1 . . . . . . . . 5059 1 201 . 1 1 55 55 GLU HB2 H 1 2.24 0.01 . 2 . . . . . . . . 5059 1 202 . 1 1 55 55 GLU HB3 H 1 2.09 0.01 . 2 . . . . . . . . 5059 1 203 . 1 1 55 55 GLU HG2 H 1 2.53 0.01 . 2 . . . . . . . . 5059 1 204 . 1 1 55 55 GLU HG3 H 1 2.70 0.01 . 2 . . . . . . . . 5059 1 205 . 1 1 56 56 ILE N N 15 119.7 0.25 . 1 . . . . . . . . 5059 1 206 . 1 1 56 56 ILE H H 1 10.00 0.01 . 1 . . . . . . . . 5059 1 207 . 1 1 56 56 ILE CA C 13 58.8 0.20 . 1 . . . . . . . . 5059 1 208 . 1 1 56 56 ILE HA H 1 5.16 0.01 . 1 . . . . . . . . 5059 1 209 . 1 1 56 56 ILE CB C 13 41.3 0.20 . 1 . . . . . . . . 5059 1 210 . 1 1 56 56 ILE HB H 1 1.98 0.01 . 1 . . . . . . . . 5059 1 211 . 1 1 56 56 ILE HG12 H 1 1.13 0.01 . 1 . . . . . . . . 5059 1 212 . 1 1 56 56 ILE HG13 H 1 0.99 0.01 . 1 . . . . . . . . 5059 1 213 . 1 1 56 56 ILE HD11 H 1 1.00 0.01 . 1 . . . . . . . . 5059 1 214 . 1 1 56 56 ILE HD12 H 1 1.00 0.01 . 1 . . . . . . . . 5059 1 215 . 1 1 56 56 ILE HD13 H 1 1.00 0.01 . 1 . . . . . . . . 5059 1 216 . 1 1 57 57 LEU N N 15 131.5 0.25 . 1 . . . . . . . . 5059 1 217 . 1 1 57 57 LEU H H 1 9.90 0.01 . 1 . . . . . . . . 5059 1 218 . 1 1 57 57 LEU CA C 13 52.6 0.20 . 1 . . . . . . . . 5059 1 219 . 1 1 57 57 LEU HA H 1 5.17 0.01 . 1 . . . . . . . . 5059 1 220 . 1 1 57 57 LEU CB C 13 45.8 0.20 . 1 . . . . . . . . 5059 1 221 . 1 1 57 57 LEU HB2 H 1 2.23 0.01 . 2 . . . . . . . . 5059 1 222 . 1 1 57 57 LEU HG H 1 1.71 0.01 . 1 . . . . . . . . 5059 1 223 . 1 1 57 57 LEU CD2 C 13 24.2 0.20 . 2 . . . . . . . . 5059 1 224 . 1 1 57 57 LEU HD11 H 1 1.06 0.01 . 2 . . . . . . . . 5059 1 225 . 1 1 57 57 LEU HD12 H 1 1.06 0.01 . 2 . . . . . . . . 5059 1 226 . 1 1 57 57 LEU HD13 H 1 1.06 0.01 . 2 . . . . . . . . 5059 1 227 . 1 1 57 57 LEU HD21 H 1 1.00 0.01 . 2 . . . . . . . . 5059 1 228 . 1 1 57 57 LEU HD22 H 1 1.00 0.01 . 2 . . . . . . . . 5059 1 229 . 1 1 57 57 LEU HD23 H 1 1.00 0.01 . 2 . . . . . . . . 5059 1 230 . 1 1 58 58 GLU N N 15 127.9 0.25 . 1 . . . . . . . . 5059 1 231 . 1 1 58 58 GLU CA C 13 53.7 0.20 . 1 . . . . . . . . 5059 1 232 . 1 1 58 58 GLU HA H 1 5.94 0.01 . 1 . . . . . . . . 5059 1 233 . 1 1 58 58 GLU CB C 13 33.1 0.20 . 1 . . . . . . . . 5059 1 234 . 1 1 58 58 GLU HB2 H 1 2.08 0.01 . 2 . . . . . . . . 5059 1 235 . 1 1 58 58 GLU HB3 H 1 2.17 0.01 . 2 . . . . . . . . 5059 1 236 . 1 1 58 58 GLU HG2 H 1 2.49 0.01 . 2 . . . . . . . . 5059 1 237 . 1 1 58 58 GLU HG3 H 1 2.28 0.01 . 2 . . . . . . . . 5059 1 238 . 1 1 59 59 VAL N N 15 128.4 0.25 . 1 . . . . . . . . 5059 1 239 . 1 1 59 59 VAL H H 1 9.66 0.01 . 1 . . . . . . . . 5059 1 240 . 1 1 59 59 VAL CA C 13 60.6 0.20 . 1 . . . . . . . . 5059 1 241 . 1 1 59 59 VAL HA H 1 5.40 0.01 . 1 . . . . . . . . 5059 1 242 . 1 1 59 59 VAL CB C 13 34.6 0.20 . 1 . . . . . . . . 5059 1 243 . 1 1 59 59 VAL HB H 1 2.34 0.01 . 1 . . . . . . . . 5059 1 244 . 1 1 59 59 VAL HG11 H 1 1.17 0.01 . 2 . . . . . . . . 5059 1 245 . 1 1 59 59 VAL HG12 H 1 1.17 0.01 . 2 . . . . . . . . 5059 1 246 . 1 1 59 59 VAL HG13 H 1 1.17 0.01 . 2 . . . . . . . . 5059 1 247 . 1 1 59 59 VAL HG21 H 1 1.32 0.01 . 2 . . . . . . . . 5059 1 248 . 1 1 59 59 VAL HG22 H 1 1.32 0.01 . 2 . . . . . . . . 5059 1 249 . 1 1 59 59 VAL HG23 H 1 1.32 0.01 . 2 . . . . . . . . 5059 1 250 . 1 1 60 60 VAL N N 15 126.3 0.25 . 1 . . . . . . . . 5059 1 251 . 1 1 60 60 VAL H H 1 8.72 0.01 . 1 . . . . . . . . 5059 1 252 . 1 1 60 60 VAL CA C 13 60.3 0.20 . 1 . . . . . . . . 5059 1 253 . 1 1 60 60 VAL HA H 1 5.49 0.01 . 1 . . . . . . . . 5059 1 254 . 1 1 60 60 VAL CB C 13 33.3 0.20 . 1 . . . . . . . . 5059 1 255 . 1 1 60 60 VAL HB H 1 2.38 0.01 . 1 . . . . . . . . 5059 1 256 . 1 1 60 60 VAL HG21 H 1 1.19 0.01 . 2 . . . . . . . . 5059 1 257 . 1 1 60 60 VAL HG22 H 1 1.19 0.01 . 2 . . . . . . . . 5059 1 258 . 1 1 60 60 VAL HG23 H 1 1.19 0.01 . 2 . . . . . . . . 5059 1 259 . 1 1 61 61 SER N N 15 118.6 0.25 . 1 . . . . . . . . 5059 1 260 . 1 1 61 61 SER H H 1 9.54 0.01 . 1 . . . . . . . . 5059 1 261 . 1 1 61 61 SER CA C 13 56.6 0.20 . 1 . . . . . . . . 5059 1 262 . 1 1 61 61 SER HA H 1 4.88 0.01 . 1 . . . . . . . . 5059 1 263 . 1 1 61 61 SER CB C 13 66.1 0.20 . 1 . . . . . . . . 5059 1 264 . 1 1 61 61 SER HB2 H 1 4.04 0.01 . 2 . . . . . . . . 5059 1 265 . 1 1 62 62 ASP N N 15 126.9 0.25 . 1 . . . . . . . . 5059 1 266 . 1 1 62 62 ASP H H 1 8.99 0.01 . 1 . . . . . . . . 5059 1 267 . 1 1 62 62 ASP CA C 13 52.4 0.20 . 1 . . . . . . . . 5059 1 268 . 1 1 62 62 ASP HA H 1 5.64 0.01 . 1 . . . . . . . . 5059 1 269 . 1 1 62 62 ASP CB C 13 40.6 0.20 . 1 . . . . . . . . 5059 1 270 . 1 1 62 62 ASP HB2 H 1 3.37 0.01 . 2 . . . . . . . . 5059 1 271 . 1 1 62 62 ASP HB3 H 1 2.69 0.01 . 2 . . . . . . . . 5059 1 272 . 1 1 63 63 CYS N N 15 125.8 0.25 . 1 . . . . . . . . 5059 1 273 . 1 1 63 63 CYS H H 1 8.40 0.01 . 1 . . . . . . . . 5059 1 274 . 1 1 63 63 CYS CA C 13 57.0 0.20 . 1 . . . . . . . . 5059 1 275 . 1 1 63 63 CYS HA H 1 5.26 0.01 . 1 . . . . . . . . 5059 1 276 . 1 1 63 63 CYS HB2 H 1 3.24 0.01 . 2 . . . . . . . . 5059 1 277 . 1 1 63 63 CYS HB3 H 1 3.50 0.01 . 2 . . . . . . . . 5059 1 278 . 1 1 64 64 PRO CD C 13 51.5 0.20 . 1 . . . . . . . . 5059 1 279 . 1 1 64 64 PRO CA C 13 57.383 0.20 . 1 . . . . . . . . 5059 1 280 . 1 1 64 64 PRO HB2 H 1 2.72 0.01 . 2 . . . . . . . . 5059 1 281 . 1 1 64 64 PRO HG2 H 1 2.45 0.01 . 2 . . . . . . . . 5059 1 282 . 1 1 64 64 PRO HD2 H 1 4.57 0.01 . 2 . . . . . . . . 5059 1 283 . 1 1 65 65 GLN N N 15 119.6 0.25 . 1 . . . . . . . . 5059 1 284 . 1 1 65 65 GLN H H 1 8.97 0.01 . 1 . . . . . . . . 5059 1 285 . 1 1 65 65 GLN CA C 13 57.2 0.20 . 1 . . . . . . . . 5059 1 286 . 1 1 65 65 GLN CB C 13 28.7 0.20 . 1 . . . . . . . . 5059 1 287 . 1 1 66 66 SER N N 15 124.3 0.25 . 1 . . . . . . . . 5059 1 288 . 1 1 66 66 SER H H 1 8.89 0.01 . 1 . . . . . . . . 5059 1 289 . 1 1 66 66 SER HA H 1 4.67 0.01 . 1 . . . . . . . . 5059 1 290 . 1 1 66 66 SER HB2 H 1 4.05 0.01 . 2 . . . . . . . . 5059 1 291 . 1 1 66 66 SER HB3 H 1 3.98 0.01 . 2 . . . . . . . . 5059 1 292 . 1 1 67 67 ILE N N 15 122.7 0.25 . 1 . . . . . . . . 5059 1 293 . 1 1 67 67 ILE H H 1 7.49 0.01 . 1 . . . . . . . . 5059 1 294 . 1 1 67 67 ILE CA C 13 63.1 0.20 . 1 . . . . . . . . 5059 1 295 . 1 1 67 67 ILE HA H 1 4.79 0.01 . 1 . . . . . . . . 5059 1 296 . 1 1 67 67 ILE CB C 13 38.7 0.20 . 1 . . . . . . . . 5059 1 297 . 1 1 67 67 ILE HB H 1 2.12 0.01 . 1 . . . . . . . . 5059 1 298 . 1 1 67 67 ILE HG12 H 1 1.26 0.01 . 1 . . . . . . . . 5059 1 299 . 1 1 68 68 ASN N N 15 116.1 0.25 . 1 . . . . . . . . 5059 1 300 . 1 1 68 68 ASN H H 1 7.74 0.01 . 1 . . . . . . . . 5059 1 301 . 1 1 68 68 ASN CA C 13 53.8 0.20 . 1 . . . . . . . . 5059 1 302 . 1 1 68 68 ASN HA H 1 5.16 0.01 . 1 . . . . . . . . 5059 1 303 . 1 1 68 68 ASN CB C 13 39.3 0.20 . 1 . . . . . . . . 5059 1 304 . 1 1 68 68 ASN HB2 H 1 3.23 0.01 . 2 . . . . . . . . 5059 1 305 . 1 1 68 68 ASN HB3 H 1 3.10 0.01 . 2 . . . . . . . . 5059 1 306 . 1 1 70 70 ILE N N 15 118.1 0.25 . 1 . . . . . . . . 5059 1 307 . 1 1 70 70 ILE H H 1 8.84 0.01 . 1 . . . . . . . . 5059 1 308 . 1 1 70 70 ILE CA C 13 67.6 0.20 . 1 . . . . . . . . 5059 1 309 . 1 1 70 70 ILE HA H 1 5.02 0.01 . 1 . . . . . . . . 5059 1 310 . 1 1 70 70 ILE CB C 13 35.1 0.20 . 1 . . . . . . . . 5059 1 311 . 1 1 70 70 ILE HB H 1 1.83 0.01 . 1 . . . . . . . . 5059 1 312 . 1 1 70 70 ILE HG12 H 1 1.68 0.01 . 1 . . . . . . . . 5059 1 313 . 1 1 70 70 ILE HG13 H 1 1.07 0.01 . 2 . . . . . . . . 5059 1 314 . 1 1 70 70 ILE CD1 C 13 13.0 0.20 . 1 . . . . . . . . 5059 1 315 . 1 1 70 70 ILE HD11 H 1 0.63 0.01 . 1 . . . . . . . . 5059 1 316 . 1 1 70 70 ILE HD12 H 1 0.63 0.01 . 1 . . . . . . . . 5059 1 317 . 1 1 70 70 ILE HD13 H 1 0.63 0.01 . 1 . . . . . . . . 5059 1 318 . 1 1 71 71 PRO CA C 13 66.0 0.20 . 1 . . . . . . . . 5059 1 319 . 1 1 71 71 PRO CB C 13 30.9 0.20 . 1 . . . . . . . . 5059 1 320 . 1 1 72 72 LEU N N 15 118.2 0.25 . 1 . . . . . . . . 5059 1 321 . 1 1 72 72 LEU H H 1 7.11 0.01 . 1 . . . . . . . . 5059 1 322 . 1 1 72 72 LEU CA C 13 57.8 0.20 . 1 . . . . . . . . 5059 1 323 . 1 1 72 72 LEU HA H 1 4.44 0.01 . 1 . . . . . . . . 5059 1 324 . 1 1 72 72 LEU CB C 13 42.0 0.20 . 1 . . . . . . . . 5059 1 325 . 1 1 72 72 LEU HB2 H 1 2.02 0.01 . 2 . . . . . . . . 5059 1 326 . 1 1 72 72 LEU HB3 H 1 2.31 0.01 . 2 . . . . . . . . 5059 1 327 . 1 1 72 72 LEU HG H 1 2.09 0.01 . 1 . . . . . . . . 5059 1 328 . 1 1 72 72 LEU HD11 H 1 1.28 0.01 . 2 . . . . . . . . 5059 1 329 . 1 1 72 72 LEU HD12 H 1 1.28 0.01 . 2 . . . . . . . . 5059 1 330 . 1 1 72 72 LEU HD13 H 1 1.28 0.01 . 2 . . . . . . . . 5059 1 331 . 1 1 72 72 LEU HD21 H 1 1.25 0.01 . 2 . . . . . . . . 5059 1 332 . 1 1 72 72 LEU HD22 H 1 1.25 0.01 . 2 . . . . . . . . 5059 1 333 . 1 1 72 72 LEU HD23 H 1 1.25 0.01 . 2 . . . . . . . . 5059 1 334 . 1 1 73 73 ASP N N 15 120.2 0.25 . 1 . . . . . . . . 5059 1 335 . 1 1 73 73 ASP H H 1 8.65 0.01 . 1 . . . . . . . . 5059 1 336 . 1 1 73 73 ASP CA C 13 57.5 0.20 . 1 . . . . . . . . 5059 1 337 . 1 1 73 73 ASP HA H 1 4.89 0.01 . 1 . . . . . . . . 5059 1 338 . 1 1 73 73 ASP CB C 13 40.0 0.20 . 1 . . . . . . . . 5059 1 339 . 1 1 73 73 ASP HB2 H 1 3.09 0.01 . 2 . . . . . . . . 5059 1 340 . 1 1 73 73 ASP HB3 H 1 2.84 0.01 . 2 . . . . . . . . 5059 1 341 . 1 1 74 74 ALA N N 15 121.2 0.25 . 1 . . . . . . . . 5059 1 342 . 1 1 74 74 ALA H H 1 8.87 0.01 . 1 . . . . . . . . 5059 1 343 . 1 1 74 74 ALA CA C 13 55.6 0.20 . 1 . . . . . . . . 5059 1 344 . 1 1 74 74 ALA HA H 1 4.40 0.01 . 1 . . . . . . . . 5059 1 345 . 1 1 74 74 ALA CB C 13 17.4 0.20 . 1 . . . . . . . . 5059 1 346 . 1 1 74 74 ALA HB1 H 1 1.68 0.01 . 1 . . . . . . . . 5059 1 347 . 1 1 74 74 ALA HB2 H 1 1.68 0.01 . 1 . . . . . . . . 5059 1 348 . 1 1 74 74 ALA HB3 H 1 1.68 0.01 . 1 . . . . . . . . 5059 1 349 . 1 1 75 75 ARG N N 15 118.1 0.25 . 1 . . . . . . . . 5059 1 350 . 1 1 75 75 ARG H H 1 8.30 0.01 . 1 . . . . . . . . 5059 1 351 . 1 1 75 75 ARG CA C 13 58.9 0.20 . 1 . . . . . . . . 5059 1 352 . 1 1 75 75 ARG HA H 1 4.69 0.01 . 1 . . . . . . . . 5059 1 353 . 1 1 75 75 ARG CB C 13 29.7 0.20 . 1 . . . . . . . . 5059 1 354 . 1 1 75 75 ARG HB2 H 1 2.34 0.01 . 2 . . . . . . . . 5059 1 355 . 1 1 75 75 ARG HB3 H 1 2.24 0.01 . 2 . . . . . . . . 5059 1 356 . 1 1 75 75 ARG HG2 H 1 1.18 0.01 . 2 . . . . . . . . 5059 1 357 . 1 1 76 76 ASN N N 15 119.7 0.25 . 1 . . . . . . . . 5059 1 358 . 1 1 76 76 ASN H H 1 8.87 0.01 . 1 . . . . . . . . 5059 1 359 . 1 1 76 76 ASN CA C 13 54.9 0.20 . 1 . . . . . . . . 5059 1 360 . 1 1 76 76 ASN HA H 1 4.84 0.01 . 1 . . . . . . . . 5059 1 361 . 1 1 76 76 ASN CB C 13 37.4 0.20 . 1 . . . . . . . . 5059 1 362 . 1 1 76 76 ASN HB2 H 1 3.36 0.01 . 2 . . . . . . . . 5059 1 363 . 1 1 77 77 HIS N N 15 117.1 0.25 . 1 . . . . . . . . 5059 1 364 . 1 1 77 77 HIS H H 1 7.92 0.01 . 1 . . . . . . . . 5059 1 365 . 1 1 77 77 HIS CA C 13 57.2 0.20 . 1 . . . . . . . . 5059 1 366 . 1 1 77 77 HIS HA H 1 4.66 0.01 . 1 . . . . . . . . 5059 1 367 . 1 1 77 77 HIS CB C 13 30.5 0.20 . 1 . . . . . . . . 5059 1 368 . 1 1 77 77 HIS HB2 H 1 3.42 0.01 . 2 . . . . . . . . 5059 1 369 . 1 1 77 77 HIS HB3 H 1 2.91 0.01 . 2 . . . . . . . . 5059 1 370 . 1 1 78 78 GLY N N 15 106.3 0.25 . 1 . . . . . . . . 5059 1 371 . 1 1 78 78 GLY H H 1 7.91 0.01 . 1 . . . . . . . . 5059 1 372 . 1 1 78 78 GLY CA C 13 45.5 0.20 . 1 . . . . . . . . 5059 1 373 . 1 1 78 78 GLY HA2 H 1 4.06 0.01 . 2 . . . . . . . . 5059 1 374 . 1 1 78 78 GLY HA3 H 1 4.30 0.01 . 2 . . . . . . . . 5059 1 375 . 1 1 79 79 TYR N N 15 121.7 0.25 . 1 . . . . . . . . 5059 1 376 . 1 1 79 79 TYR H H 1 8.30 0.01 . 1 . . . . . . . . 5059 1 377 . 1 1 79 79 TYR CA C 13 54.8 0.20 . 1 . . . . . . . . 5059 1 378 . 1 1 79 79 TYR HA H 1 5.55 0.01 . 1 . . . . . . . . 5059 1 379 . 1 1 79 79 TYR CB C 13 38.3 0.20 . 1 . . . . . . . . 5059 1 380 . 1 1 79 79 TYR HB2 H 1 3.54 0.01 . 2 . . . . . . . . 5059 1 381 . 1 1 79 79 TYR HB3 H 1 2.80 0.01 . 2 . . . . . . . . 5059 1 382 . 1 1 79 79 TYR CD2 C 13 132.2 0.20 . 3 . . . . . . . . 5059 1 383 . 1 1 79 79 TYR HD2 H 1 7.40 0.01 . 3 . . . . . . . . 5059 1 384 . 1 1 80 80 THR N N 15 116.6 0.25 . 1 . . . . . . . . 5059 1 385 . 1 1 80 80 THR H H 1 9.00 0.01 . 1 . . . . . . . . 5059 1 386 . 1 1 80 80 THR CA C 13 62.4 0.20 . 1 . . . . . . . . 5059 1 387 . 1 1 80 80 THR HA H 1 4.83 0.01 . 1 . . . . . . . . 5059 1 388 . 1 1 80 80 THR CB C 13 70.8 0.20 . 1 . . . . . . . . 5059 1 389 . 1 1 80 80 THR HB H 1 4.43 0.01 . 1 . . . . . . . . 5059 1 390 . 1 1 80 80 THR HG21 H 1 1.43 0.01 . 1 . . . . . . . . 5059 1 391 . 1 1 80 80 THR HG22 H 1 1.43 0.01 . 1 . . . . . . . . 5059 1 392 . 1 1 80 80 THR HG23 H 1 1.43 0.01 . 1 . . . . . . . . 5059 1 393 . 1 1 81 81 VAL N N 15 129.4 0.25 . 1 . . . . . . . . 5059 1 394 . 1 1 81 81 VAL H H 1 9.44 0.01 . 1 . . . . . . . . 5059 1 395 . 1 1 81 81 VAL CA C 13 62.5 0.20 . 1 . . . . . . . . 5059 1 396 . 1 1 81 81 VAL HA H 1 5.03 0.01 . 1 . . . . . . . . 5059 1 397 . 1 1 81 81 VAL CB C 13 30.7 0.20 . 1 . . . . . . . . 5059 1 398 . 1 1 82 82 LEU N N 15 129.9 0.25 . 1 . . . . . . . . 5059 1 399 . 1 1 82 82 LEU H H 1 9.41 0.01 . 1 . . . . . . . . 5059 1 400 . 1 1 82 82 LEU CA C 13 56.0 0.20 . 1 . . . . . . . . 5059 1 401 . 1 1 82 82 LEU HA H 1 4.58 0.01 . 1 . . . . . . . . 5059 1 402 . 1 1 82 82 LEU CB C 13 43.504 0.20 . 1 . . . . . . . . 5059 1 403 . 1 1 82 82 LEU HB2 H 1 1.89 0.01 . 2 . . . . . . . . 5059 1 404 . 1 1 82 82 LEU HB3 H 1 2.56 0.01 . 2 . . . . . . . . 5059 1 405 . 1 1 82 82 LEU HG H 1 1.76 0.01 . 1 . . . . . . . . 5059 1 406 . 1 1 82 82 LEU HD11 H 1 1.28 0.01 . 2 . . . . . . . . 5059 1 407 . 1 1 82 82 LEU HD12 H 1 1.28 0.01 . 2 . . . . . . . . 5059 1 408 . 1 1 82 82 LEU HD13 H 1 1.28 0.01 . 2 . . . . . . . . 5059 1 409 . 1 1 82 82 LEU HD21 H 1 1.14 0.01 . 2 . . . . . . . . 5059 1 410 . 1 1 82 82 LEU HD22 H 1 1.14 0.01 . 2 . . . . . . . . 5059 1 411 . 1 1 82 82 LEU HD23 H 1 1.14 0.01 . 2 . . . . . . . . 5059 1 412 . 1 1 83 83 ASP N N 15 114.0 0.25 . 1 . . . . . . . . 5059 1 413 . 1 1 83 83 ASP H H 1 7.88 0.01 . 1 . . . . . . . . 5059 1 414 . 1 1 83 83 ASP CA C 13 54.0 0.20 . 1 . . . . . . . . 5059 1 415 . 1 1 83 83 ASP HA H 1 5.14 0.01 . 1 . . . . . . . . 5059 1 416 . 1 1 83 83 ASP CB C 13 44.6 0.20 . 1 . . . . . . . . 5059 1 417 . 1 1 83 83 ASP HB2 H 1 3.03 0.01 . 2 . . . . . . . . 5059 1 418 . 1 1 83 83 ASP HB3 H 1 2.61 0.01 . 2 . . . . . . . . 5059 1 419 . 1 1 84 84 ILE N N 15 122.7 0.25 . 1 . . . . . . . . 5059 1 420 . 1 1 84 84 ILE H H 1 8.22 0.01 . 1 . . . . . . . . 5059 1 421 . 1 1 84 84 ILE CA C 13 61.4 0.20 . 1 . . . . . . . . 5059 1 422 . 1 1 84 84 ILE HA H 1 4.87 0.01 . 1 . . . . . . . . 5059 1 423 . 1 1 84 84 ILE CB C 13 41.1 0.20 . 1 . . . . . . . . 5059 1 424 . 1 1 84 84 ILE HB H 1 1.90 0.01 . 1 . . . . . . . . 5059 1 425 . 1 1 84 84 ILE HG12 H 1 1.16 0.01 . 1 . . . . . . . . 5059 1 426 . 1 1 84 84 ILE HG13 H 1 1.27 0.01 . 1 . . . . . . . . 5059 1 427 . 1 1 84 84 ILE CG1 C 13 17.1 0.20 . 2 . . . . . . . . 5059 1 428 . 1 1 84 84 ILE HG21 H 1 1.30 0.01 . 1 . . . . . . . . 5059 1 429 . 1 1 84 84 ILE HG22 H 1 1.30 0.01 . 1 . . . . . . . . 5059 1 430 . 1 1 84 84 ILE HG23 H 1 1.30 0.01 . 1 . . . . . . . . 5059 1 431 . 1 1 84 84 ILE HD11 H 1 0.76 0.01 . 1 . . . . . . . . 5059 1 432 . 1 1 84 84 ILE HD12 H 1 0.76 0.01 . 1 . . . . . . . . 5059 1 433 . 1 1 84 84 ILE HD13 H 1 0.76 0.01 . 1 . . . . . . . . 5059 1 434 . 1 1 85 85 GLN N N 15 126.3 0.25 . 1 . . . . . . . . 5059 1 435 . 1 1 85 85 GLN H H 1 9.25 0.01 . 1 . . . . . . . . 5059 1 436 . 1 1 85 85 GLN CA C 13 53.7 0.20 . 1 . . . . . . . . 5059 1 437 . 1 1 85 85 GLN HA H 1 5.01 0.01 . 1 . . . . . . . . 5059 1 438 . 1 1 85 85 GLN CB C 13 31.4 0.20 . 1 . . . . . . . . 5059 1 439 . 1 1 85 85 GLN HB2 H 1 2.32 0.01 . 2 . . . . . . . . 5059 1 440 . 1 1 85 85 GLN HB3 H 1 2.11 0.01 . 2 . . . . . . . . 5059 1 441 . 1 1 85 85 GLN HG2 H 1 2.50 0.01 . 2 . . . . . . . . 5059 1 442 . 1 1 86 86 GLN CA C 13 55.1 0.20 . 1 . . . . . . . . 5059 1 443 . 1 1 86 86 GLN HA H 1 5.08 0.01 . 1 . . . . . . . . 5059 1 444 . 1 1 86 86 GLN CB C 13 27.6 0.20 . 1 . . . . . . . . 5059 1 445 . 1 1 86 86 GLN HB2 H 1 2.12 0.01 . 2 . . . . . . . . 5059 1 446 . 1 1 86 86 GLN HB3 H 1 2.31 0.01 . 2 . . . . . . . . 5059 1 447 . 1 1 86 86 GLN HG2 H 1 2.53 0.01 . 2 . . . . . . . . 5059 1 448 . 1 1 87 87 ASP N N 15 127.3 0.25 . 1 . . . . . . . . 5059 1 449 . 1 1 87 87 ASP H H 1 8.99 0.01 . 1 . . . . . . . . 5059 1 450 . 1 1 87 87 ASP CA C 13 53.0 0.20 . 1 . . . . . . . . 5059 1 451 . 1 1 87 87 ASP CB C 13 41.6 0.20 . 1 . . . . . . . . 5059 1 452 . 1 1 89 89 PRO CA C 13 63.6 0.20 . 1 . . . . . . . . 5059 1 453 . 1 1 89 89 PRO CB C 13 32.6 0.20 . 1 . . . . . . . . 5059 1 454 . 1 1 90 90 THR N N 15 113.5 0.25 . 1 . . . . . . . . 5059 1 455 . 1 1 90 90 THR H H 1 7.86 0.01 . 1 . . . . . . . . 5059 1 456 . 1 1 90 90 THR CA C 13 62.5 0.20 . 1 . . . . . . . . 5059 1 457 . 1 1 90 90 THR HA H 1 4.61 0.01 . 1 . . . . . . . . 5059 1 458 . 1 1 90 90 THR CB C 13 69.9 0.20 . 1 . . . . . . . . 5059 1 459 . 1 1 90 90 THR HB H 1 4.39 0.01 . 1 . . . . . . . . 5059 1 460 . 1 1 90 90 THR HG21 H 1 1.38 0.01 . 1 . . . . . . . . 5059 1 461 . 1 1 90 90 THR HG22 H 1 1.38 0.01 . 1 . . . . . . . . 5059 1 462 . 1 1 90 90 THR HG23 H 1 1.38 0.01 . 1 . . . . . . . . 5059 1 463 . 1 1 91 91 ILE N N 15 127.4 0.25 . 1 . . . . . . . . 5059 1 464 . 1 1 91 91 ILE H H 1 9.30 0.01 . 1 . . . . . . . . 5059 1 465 . 1 1 91 91 ILE CA C 13 60.3 0.20 . 1 . . . . . . . . 5059 1 466 . 1 1 91 91 ILE HA H 1 4.79 0.01 . 1 . . . . . . . . 5059 1 467 . 1 1 91 91 ILE CB C 13 39.3 0.20 . 1 . . . . . . . . 5059 1 468 . 1 1 91 91 ILE HB H 1 1.92 0.01 . 1 . . . . . . . . 5059 1 469 . 1 1 91 91 ILE HG12 H 1 1.10 0.01 . 1 . . . . . . . . 5059 1 470 . 1 1 91 91 ILE CD1 C 13 18.7 0.20 . 1 . . . . . . . . 5059 1 471 . 1 1 91 91 ILE HD11 H 1 0.47 0.01 . 1 . . . . . . . . 5059 1 472 . 1 1 91 91 ILE HD12 H 1 0.47 0.01 . 1 . . . . . . . . 5059 1 473 . 1 1 91 91 ILE HD13 H 1 0.47 0.01 . 1 . . . . . . . . 5059 1 474 . 1 1 92 92 ARG N N 15 125.3 0.25 . 1 . . . . . . . . 5059 1 475 . 1 1 92 92 ARG H H 1 8.96 0.01 . 1 . . . . . . . . 5059 1 476 . 1 1 92 92 ARG CA C 13 53.7 0.20 . 1 . . . . . . . . 5059 1 477 . 1 1 92 92 ARG HA H 1 5.63 0.01 . 1 . . . . . . . . 5059 1 478 . 1 1 92 92 ARG CB C 13 33.0 0.20 . 1 . . . . . . . . 5059 1 479 . 1 1 92 92 ARG HB2 H 1 1.91 0.01 . 1 . . . . . . . . 5059 1 480 . 1 1 92 92 ARG HB3 H 1 1.91 0.01 . 1 . . . . . . . . 5059 1 481 . 1 1 92 92 ARG HG2 H 1 1.83 0.01 . 2 . . . . . . . . 5059 1 482 . 1 1 92 92 ARG HG3 H 1 1.67 0.01 . 2 . . . . . . . . 5059 1 483 . 1 1 92 92 ARG HD2 H 1 3.44 0.01 . 2 . . . . . . . . 5059 1 484 . 1 1 93 93 TYR N N 15 123.3 0.25 . 1 . . . . . . . . 5059 1 485 . 1 1 93 93 TYR H H 1 9.83 0.01 . 1 . . . . . . . . 5059 1 486 . 1 1 93 93 TYR CA C 13 56.2 0.20 . 1 . . . . . . . . 5059 1 487 . 1 1 93 93 TYR HA H 1 5.27 0.01 . 1 . . . . . . . . 5059 1 488 . 1 1 93 93 TYR CB C 13 40.5 0.20 . 1 . . . . . . . . 5059 1 489 . 1 1 93 93 TYR HB2 H 1 2.93 0.01 . 2 . . . . . . . . 5059 1 490 . 1 1 93 93 TYR HB3 H 1 3.33 0.01 . 2 . . . . . . . . 5059 1 491 . 1 1 93 93 TYR CE2 C 13 117.4 0.20 . 3 . . . . . . . . 5059 1 492 . 1 1 93 93 TYR HE2 H 1 6.83 0.01 . 3 . . . . . . . . 5059 1 493 . 1 1 93 93 TYR HD2 H 1 7.27 0.01 . 3 . . . . . . . . 5059 1 494 . 1 1 94 94 LEU N N 15 123.8 0.25 . 1 . . . . . . . . 5059 1 495 . 1 1 94 94 LEU H H 1 8.76 0.01 . 1 . . . . . . . . 5059 1 496 . 1 1 94 94 LEU CA C 13 53.2 0.20 . 1 . . . . . . . . 5059 1 497 . 1 1 94 94 LEU HA H 1 5.68 0.01 . 1 . . . . . . . . 5059 1 498 . 1 1 94 94 LEU CB C 13 43.3 0.20 . 1 . . . . . . . . 5059 1 499 . 1 1 94 94 LEU HB2 H 1 2.14 0.01 . 2 . . . . . . . . 5059 1 500 . 1 1 94 94 LEU HB3 H 1 2.02 0.01 . 2 . . . . . . . . 5059 1 501 . 1 1 94 94 LEU HG H 1 1.46 0.01 . 1 . . . . . . . . 5059 1 502 . 1 1 94 94 LEU HD11 H 1 1.28 0.01 . 2 . . . . . . . . 5059 1 503 . 1 1 94 94 LEU HD12 H 1 1.28 0.01 . 2 . . . . . . . . 5059 1 504 . 1 1 94 94 LEU HD13 H 1 1.28 0.01 . 2 . . . . . . . . 5059 1 505 . 1 1 94 94 LEU HD21 H 1 1.15 0.01 . 2 . . . . . . . . 5059 1 506 . 1 1 94 94 LEU HD22 H 1 1.15 0.01 . 2 . . . . . . . . 5059 1 507 . 1 1 94 94 LEU HD23 H 1 1.15 0.01 . 2 . . . . . . . . 5059 1 508 . 1 1 95 95 ILE N N 15 125.8 0.25 . 1 . . . . . . . . 5059 1 509 . 1 1 95 95 ILE H H 1 9.76 0.01 . 1 . . . . . . . . 5059 1 510 . 1 1 95 95 ILE CA C 13 59.6 0.20 . 1 . . . . . . . . 5059 1 511 . 1 1 95 95 ILE HA H 1 5.14 0.01 . 1 . . . . . . . . 5059 1 512 . 1 1 95 95 ILE CB C 13 40.6 0.20 . 1 . . . . . . . . 5059 1 513 . 1 1 95 95 ILE HB H 1 2.16 0.01 . 1 . . . . . . . . 5059 1 514 . 1 1 95 95 ILE HG12 H 1 1.62 0.01 . 1 . . . . . . . . 5059 1 515 . 1 1 95 95 ILE HG13 H 1 1.16 0.01 . 2 . . . . . . . . 5059 1 516 . 1 1 95 95 ILE CD1 C 13 18.5 0.20 . 1 . . . . . . . . 5059 1 517 . 1 1 95 95 ILE HD11 H 1 1.02 0.01 . 1 . . . . . . . . 5059 1 518 . 1 1 95 95 ILE HD12 H 1 1.02 0.01 . 1 . . . . . . . . 5059 1 519 . 1 1 95 95 ILE HD13 H 1 1.02 0.01 . 1 . . . . . . . . 5059 1 520 . 1 1 96 96 GLN N N 15 128.9 0.25 . 1 . . . . . . . . 5059 1 521 . 1 1 96 96 GLN H H 1 9.98 0.01 . 1 . . . . . . . . 5059 1 522 . 1 1 96 96 GLN CA C 13 53.5 0.20 . 1 . . . . . . . . 5059 1 523 . 1 1 96 96 GLN HA H 1 5.55 0.01 . 1 . . . . . . . . 5059 1 524 . 1 1 96 96 GLN CB C 13 33.0 0.20 . 1 . . . . . . . . 5059 1 525 . 1 1 96 96 GLN HB3 H 1 1.99 0.01 . 2 . . . . . . . . 5059 1 526 . 1 1 96 96 GLN HG2 H 1 2.40 0.01 . 2 . . . . . . . . 5059 1 527 . 1 1 97 97 LYS N N 15 134.0 0.25 . 1 . . . . . . . . 5059 1 528 . 1 1 97 97 LYS H H 1 8.74 0.01 . 1 . . . . . . . . 5059 1 529 . 1 1 97 97 LYS CA C 13 58.4 0.20 . 1 . . . . . . . . 5059 1 530 . 1 1 97 97 LYS HA H 1 4.40 0.01 . 1 . . . . . . . . 5059 1 531 . 1 1 97 97 LYS CB C 13 33.4 0.20 . 1 . . . . . . . . 5059 1 532 . 1 1 97 97 LYS HB2 H 1 2.46 0.01 . 2 . . . . . . . . 5059 1 533 . 1 1 97 97 LYS HB3 H 1 2.30 0.01 . 2 . . . . . . . . 5059 1 534 . 1 1 97 97 LYS HG2 H 1 1.49 0.01 . 2 . . . . . . . . 5059 1 535 . 1 1 97 97 LYS HD3 H 1 1.64 0.01 . 2 . . . . . . . . 5059 1 stop_ save_