data_18754 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18754 _Entry.Title ; Chemical shift of E coli. IscU Prolyl residues in D-states ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2012-10-01 _Entry.Accession_date 2012-10-01 _Entry.Last_release_date 2013-02-12 _Entry.Original_release_date 2013-02-12 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Ziqi Dai . . . 18754 2 Marco Tonelli . . . 18754 3 John Markley . . . 18754 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Mitochondrial Protein Partnership' . 18754 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 3 18754 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 20 18754 '15N chemical shifts' 4 18754 '1H chemical shifts' 32 18754 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 . . 2013-02-12 2012-10-02 original author . 18754 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 18750 'IscU Prolyl residues in S-states' 18754 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 18754 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 23110687 _Citation.Full_citation . _Citation.Title 'Metamorphic Protein IscU Changes Conformation by cis-trans Isomerizations of Two Peptidyl-Prolyl Peptide Bonds.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full Biochemistry _Citation.Journal_volume 51 _Citation.Journal_issue 48 _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 9595 _Citation.Page_last 9602 _Citation.Year 2012 _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 Ziqi Dai . . . 18754 1 2 Marco Tonelli . . . 18754 1 3 John Markley . L. . 18754 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18754 _Assembly.ID 1 _Assembly.Name apo-IscU _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 . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 D-state 1 $IscU A . yes native yes yes . . . 18754 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_IscU _Entity.Sf_category entity _Entity.Sf_framecode IscU _Entity.Entry_ID 18754 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name IscU _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 ; MAYSEKVIDHYENPRNVGSF DNNDENVGSGMVGAPACGDV MKLQIKVNDEGIIEDARFKT YGCGSAIASSSLVTEWVKGK SLDEAQAIKNTDIAEELELP PVKIHCSILAEDAIKAAIAD YKSKREAK ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states yes _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 128 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _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 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 15967 . IscU(D39A) . . . . . 100.00 128 99.22 99.22 7.28e-86 . . . . 18754 1 2 no BMRB 16245 . IscU . . . . . 100.00 130 100.00 100.00 5.35e-87 . . . . 18754 1 3 no BMRB 16603 . IscU . . . . . 100.00 128 99.22 99.22 7.28e-86 . . . . 18754 1 4 no BMRB 17282 . IscU . . . . . 100.00 128 100.00 100.00 5.53e-87 . . . . 18754 1 5 no BMRB 17836 . IscU . . . . . 100.00 128 100.00 100.00 5.53e-87 . . . . 18754 1 6 no BMRB 17837 . IscU . . . . . 100.00 128 100.00 100.00 5.53e-87 . . . . 18754 1 7 no BMRB 17844 . IscU . . . . . 100.00 128 100.00 100.00 5.53e-87 . . . . 18754 1 8 no BMRB 18359 . IscU(D39V) . . . . . 100.00 128 99.22 99.22 1.14e-85 . . . . 18754 1 9 no BMRB 18360 . IscU(E111A) . . . . . 100.00 128 99.22 99.22 4.08e-86 . . . . 18754 1 10 no BMRB 18361 . IscU(N90A) . . . . . 100.00 128 99.22 99.22 6.11e-86 . . . . 18754 1 11 no BMRB 18362 . IscU(S107A) . . . . . 100.00 128 99.22 100.00 1.92e-86 . . . . 18754 1 12 no BMRB 18381 . IscU . . . . . 100.00 128 100.00 100.00 5.53e-87 . . . . 18754 1 13 no BMRB 18750 . IscU . . . . . 100.00 128 100.00 100.00 5.53e-87 . . . . 18754 1 14 no PDB 2KQK . "Solution Structure Of Apo-Iscu(D39a)" . . . . . 100.00 128 99.22 99.22 7.28e-86 . . . . 18754 1 15 no PDB 2L4X . "Solution Structure Of Apo-Iscu(Wt)" . . . . . 100.00 128 100.00 100.00 5.53e-87 . . . . 18754 1 16 no PDB 3LVL . "Crystal Structure Of E.Coli Iscs-Iscu Complex" . . . . . 99.22 129 100.00 100.00 6.18e-86 . . . . 18754 1 17 no DBJ BAA16423 . "scaffold protein [Escherichia coli str. K12 substr. W3110]" . . . . . 100.00 128 100.00 100.00 5.53e-87 . . . . 18754 1 18 no DBJ BAB36818 . "NifU-like protein [Escherichia coli O157:H7 str. Sakai]" . . . . . 100.00 128 100.00 100.00 5.53e-87 . . . . 18754 1 19 no DBJ BAG78339 . "conserved hypothetical protein [Escherichia coli SE11]" . . . . . 100.00 128 100.00 100.00 5.53e-87 . . . . 18754 1 20 no DBJ BAH64655 . "hypothetical protein KP1_4113 [Klebsiella pneumoniae subsp. pneumoniae NTUH-K2044]" . . . . . 100.00 128 97.66 100.00 6.26e-85 . . . . 18754 1 21 no DBJ BAI26774 . "scaffold protein IscU [Escherichia coli O26:H11 str. 11368]" . . . . . 100.00 128 100.00 100.00 5.53e-87 . . . . 18754 1 22 no EMBL CAD02745 . "NifU-like protein [Salmonella enterica subsp. enterica serovar Typhi str. CT18]" . . . . . 100.00 128 98.44 100.00 1.03e-85 . . . . 18754 1 23 no EMBL CAP76981 . "NifU-like protein [Escherichia coli LF82]" . . . . . 100.00 128 99.22 99.22 3.35e-86 . . . . 18754 1 24 no EMBL CAQ32902 . "scaffold protein involved in iron-sulfur cluster assembly [Escherichia coli BL21(DE3)]" . . . . . 100.00 128 100.00 100.00 5.53e-87 . . . . 18754 1 25 no EMBL CAQ88187 . "scaffold protein [Escherichia fergusonii ATCC 35469]" . . . . . 100.00 128 100.00 100.00 5.53e-87 . . . . 18754 1 26 no EMBL CAQ99420 . "scaffold protein [Escherichia coli IAI1]" . . . . . 100.00 128 100.00 100.00 5.53e-87 . . . . 18754 1 27 no GB AAC75582 . "iron-sulfur cluster assembly scaffold protein [Escherichia coli str. K-12 substr. MG1655]" . . . . . 100.00 128 100.00 100.00 5.53e-87 . . . . 18754 1 28 no GB AAG57643 . "orf, hypothetical protein [Escherichia coli O157:H7 str. EDL933]" . . . . . 100.00 128 100.00 100.00 5.53e-87 . . . . 18754 1 29 no GB AAL21436 . "NifU homolog [Salmonella enterica subsp. enterica serovar Typhimurium str. LT2]" . . . . . 100.00 128 98.44 100.00 1.03e-85 . . . . 18754 1 30 no GB AAN44075 . "conserved hypothetical protein [Shigella flexneri 2a str. 301]" . . . . . 100.00 128 100.00 100.00 5.53e-87 . . . . 18754 1 31 no GB AAN81505 . "NifU-like protein [Escherichia coli CFT073]" . . . . . 100.00 128 100.00 100.00 5.53e-87 . . . . 18754 1 32 no PIR AE0824 . "NifU-like protein [imported] - Salmonella enterica subsp. enterica serovar Typhi (strain CT18)" . . . . . 100.00 128 98.44 100.00 1.03e-85 . . . . 18754 1 33 no REF NP_311422 . "scaffold protein [Escherichia coli O157:H7 str. Sakai]" . . . . . 100.00 128 100.00 100.00 5.53e-87 . . . . 18754 1 34 no REF NP_417024 . "iron-sulfur cluster assembly scaffold protein [Escherichia coli str. K-12 substr. MG1655]" . . . . . 100.00 128 100.00 100.00 5.53e-87 . . . . 18754 1 35 no REF NP_457073 . "NifU-like protein [Salmonella enterica subsp. enterica serovar Typhi str. CT18]" . . . . . 100.00 128 98.44 100.00 1.03e-85 . . . . 18754 1 36 no REF NP_461477 . "iron-sulfur cluster assembly scaffold protein [Salmonella enterica subsp. enterica serovar Typhimurium str. LT2]" . . . . . 100.00 128 98.44 100.00 1.03e-85 . . . . 18754 1 37 no REF NP_708368 . "scaffold protein [Shigella flexneri 2a str. 301]" . . . . . 100.00 128 100.00 100.00 5.53e-87 . . . . 18754 1 38 no SP P0ACD4 . "RecName: Full=Iron-sulfur cluster assembly scaffold protein IscU; AltName: Full=Sulfur acceptor protein IscU" . . . . . 100.00 128 100.00 100.00 5.53e-87 . . . . 18754 1 39 no SP P0ACD5 . "RecName: Full=Iron-sulfur cluster assembly scaffold protein IscU; AltName: Full=Sulfur acceptor protein IscU" . . . . . 100.00 128 100.00 100.00 5.53e-87 . . . . 18754 1 40 no SP P0ACD6 . "RecName: Full=Iron-sulfur cluster assembly scaffold protein IscU; AltName: Full=Sulfur acceptor protein IscU" . . . . . 100.00 128 100.00 100.00 5.53e-87 . . . . 18754 1 41 no SP P0ACD7 . "RecName: Full=Iron-sulfur cluster assembly scaffold protein IscU; AltName: Full=Sulfur acceptor protein IscU" . . . . . 100.00 128 100.00 100.00 5.53e-87 . . . . 18754 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 . 18754 1 2 . ALA . 18754 1 3 . TYR . 18754 1 4 . SER . 18754 1 5 . GLU . 18754 1 6 . LYS . 18754 1 7 . VAL . 18754 1 8 . ILE . 18754 1 9 . ASP . 18754 1 10 . HIS . 18754 1 11 . TYR . 18754 1 12 . GLU . 18754 1 13 . ASN . 18754 1 14 . PRO . 18754 1 15 . ARG . 18754 1 16 . ASN . 18754 1 17 . VAL . 18754 1 18 . GLY . 18754 1 19 . SER . 18754 1 20 . PHE . 18754 1 21 . ASP . 18754 1 22 . ASN . 18754 1 23 . ASN . 18754 1 24 . ASP . 18754 1 25 . GLU . 18754 1 26 . ASN . 18754 1 27 . VAL . 18754 1 28 . GLY . 18754 1 29 . SER . 18754 1 30 . GLY . 18754 1 31 . MET . 18754 1 32 . VAL . 18754 1 33 . GLY . 18754 1 34 . ALA . 18754 1 35 . PRO . 18754 1 36 . ALA . 18754 1 37 . CYS . 18754 1 38 . GLY . 18754 1 39 . ASP . 18754 1 40 . VAL . 18754 1 41 . MET . 18754 1 42 . LYS . 18754 1 43 . LEU . 18754 1 44 . GLN . 18754 1 45 . ILE . 18754 1 46 . LYS . 18754 1 47 . VAL . 18754 1 48 . ASN . 18754 1 49 . ASP . 18754 1 50 . GLU . 18754 1 51 . GLY . 18754 1 52 . ILE . 18754 1 53 . ILE . 18754 1 54 . GLU . 18754 1 55 . ASP . 18754 1 56 . ALA . 18754 1 57 . ARG . 18754 1 58 . PHE . 18754 1 59 . LYS . 18754 1 60 . THR . 18754 1 61 . TYR . 18754 1 62 . GLY . 18754 1 63 . CYS . 18754 1 64 . GLY . 18754 1 65 . SER . 18754 1 66 . ALA . 18754 1 67 . ILE . 18754 1 68 . ALA . 18754 1 69 . SER . 18754 1 70 . SER . 18754 1 71 . SER . 18754 1 72 . LEU . 18754 1 73 . VAL . 18754 1 74 . THR . 18754 1 75 . GLU . 18754 1 76 . TRP . 18754 1 77 . VAL . 18754 1 78 . LYS . 18754 1 79 . GLY . 18754 1 80 . LYS . 18754 1 81 . SER . 18754 1 82 . LEU . 18754 1 83 . ASP . 18754 1 84 . GLU . 18754 1 85 . ALA . 18754 1 86 . GLN . 18754 1 87 . ALA . 18754 1 88 . ILE . 18754 1 89 . LYS . 18754 1 90 . ASN . 18754 1 91 . THR . 18754 1 92 . ASP . 18754 1 93 . ILE . 18754 1 94 . ALA . 18754 1 95 . GLU . 18754 1 96 . GLU . 18754 1 97 . LEU . 18754 1 98 . GLU . 18754 1 99 . LEU . 18754 1 100 . PRO . 18754 1 101 . PRO . 18754 1 102 . VAL . 18754 1 103 . LYS . 18754 1 104 . ILE . 18754 1 105 . HIS . 18754 1 106 . CYS . 18754 1 107 . SER . 18754 1 108 . ILE . 18754 1 109 . LEU . 18754 1 110 . ALA . 18754 1 111 . GLU . 18754 1 112 . ASP . 18754 1 113 . ALA . 18754 1 114 . ILE . 18754 1 115 . LYS . 18754 1 116 . ALA . 18754 1 117 . ALA . 18754 1 118 . ILE . 18754 1 119 . ALA . 18754 1 120 . ASP . 18754 1 121 . TYR . 18754 1 122 . LYS . 18754 1 123 . SER . 18754 1 124 . LYS . 18754 1 125 . ARG . 18754 1 126 . GLU . 18754 1 127 . ALA . 18754 1 128 . LYS . 18754 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 18754 1 . ALA 2 2 18754 1 . TYR 3 3 18754 1 . SER 4 4 18754 1 . GLU 5 5 18754 1 . LYS 6 6 18754 1 . VAL 7 7 18754 1 . ILE 8 8 18754 1 . ASP 9 9 18754 1 . HIS 10 10 18754 1 . TYR 11 11 18754 1 . GLU 12 12 18754 1 . ASN 13 13 18754 1 . PRO 14 14 18754 1 . ARG 15 15 18754 1 . ASN 16 16 18754 1 . VAL 17 17 18754 1 . GLY 18 18 18754 1 . SER 19 19 18754 1 . PHE 20 20 18754 1 . ASP 21 21 18754 1 . ASN 22 22 18754 1 . ASN 23 23 18754 1 . ASP 24 24 18754 1 . GLU 25 25 18754 1 . ASN 26 26 18754 1 . VAL 27 27 18754 1 . GLY 28 28 18754 1 . SER 29 29 18754 1 . GLY 30 30 18754 1 . MET 31 31 18754 1 . VAL 32 32 18754 1 . GLY 33 33 18754 1 . ALA 34 34 18754 1 . PRO 35 35 18754 1 . ALA 36 36 18754 1 . CYS 37 37 18754 1 . GLY 38 38 18754 1 . ASP 39 39 18754 1 . VAL 40 40 18754 1 . MET 41 41 18754 1 . LYS 42 42 18754 1 . LEU 43 43 18754 1 . GLN 44 44 18754 1 . ILE 45 45 18754 1 . LYS 46 46 18754 1 . VAL 47 47 18754 1 . ASN 48 48 18754 1 . ASP 49 49 18754 1 . GLU 50 50 18754 1 . GLY 51 51 18754 1 . ILE 52 52 18754 1 . ILE 53 53 18754 1 . GLU 54 54 18754 1 . ASP 55 55 18754 1 . ALA 56 56 18754 1 . ARG 57 57 18754 1 . PHE 58 58 18754 1 . LYS 59 59 18754 1 . THR 60 60 18754 1 . TYR 61 61 18754 1 . GLY 62 62 18754 1 . CYS 63 63 18754 1 . GLY 64 64 18754 1 . SER 65 65 18754 1 . ALA 66 66 18754 1 . ILE 67 67 18754 1 . ALA 68 68 18754 1 . SER 69 69 18754 1 . SER 70 70 18754 1 . SER 71 71 18754 1 . LEU 72 72 18754 1 . VAL 73 73 18754 1 . THR 74 74 18754 1 . GLU 75 75 18754 1 . TRP 76 76 18754 1 . VAL 77 77 18754 1 . LYS 78 78 18754 1 . GLY 79 79 18754 1 . LYS 80 80 18754 1 . SER 81 81 18754 1 . LEU 82 82 18754 1 . ASP 83 83 18754 1 . GLU 84 84 18754 1 . ALA 85 85 18754 1 . GLN 86 86 18754 1 . ALA 87 87 18754 1 . ILE 88 88 18754 1 . LYS 89 89 18754 1 . ASN 90 90 18754 1 . THR 91 91 18754 1 . ASP 92 92 18754 1 . ILE 93 93 18754 1 . ALA 94 94 18754 1 . GLU 95 95 18754 1 . GLU 96 96 18754 1 . LEU 97 97 18754 1 . GLU 98 98 18754 1 . LEU 99 99 18754 1 . PRO 100 100 18754 1 . PRO 101 101 18754 1 . VAL 102 102 18754 1 . LYS 103 103 18754 1 . ILE 104 104 18754 1 . HIS 105 105 18754 1 . CYS 106 106 18754 1 . SER 107 107 18754 1 . ILE 108 108 18754 1 . LEU 109 109 18754 1 . ALA 110 110 18754 1 . GLU 111 111 18754 1 . ASP 112 112 18754 1 . ALA 113 113 18754 1 . ILE 114 114 18754 1 . LYS 115 115 18754 1 . ALA 116 116 18754 1 . ALA 117 117 18754 1 . ILE 118 118 18754 1 . ALA 119 119 18754 1 . ASP 120 120 18754 1 . TYR 121 121 18754 1 . LYS 122 122 18754 1 . SER 123 123 18754 1 . LYS 124 124 18754 1 . ARG 125 125 18754 1 . GLU 126 126 18754 1 . ALA 127 127 18754 1 . LYS 128 128 18754 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 18754 _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 $IscU . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli BL21 . . . . . . . . . . . . . . . iscU . . . . 18754 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 18754 _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 $IscU . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pTrc99A . . . . . . 18754 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_13C-15N-Pro _Sample.Sf_category sample _Sample.Sf_framecode 13C-15N-Pro _Sample.Entry_ID 18754 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'mM EDTA, 5 mM DTT, 150 mM NaCl, 50 MDSS, and 50 M NaN3 in 10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 IscU '[U-13C; U-15N]-Pro' . . 1 $IscU . . . 1 5 mM . . . . 18754 1 2 D2O 'natural abundance' . . . . . . 10 . . % . . . . 18754 1 3 DSS 'natural abundance' . . . . . . 50 . . uM . . . . 18754 1 4 EDTA 'natural abundance' . . . . . . 0.5 . . mM . . . . 18754 1 5 DTT 'natural abundance' . . . . . . 5 . . mM . . . . 18754 1 6 'sodium azide' 'natural abundance' . . . . . . 50 . . uM . . . . 18754 1 stop_ save_ ####################### # Sample conditions # ####################### save_45C _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode 45C _Sample_condition_list.Entry_ID 18754 _Sample_condition_list.ID 1 _Sample_condition_list.Details 'No Zn2+ added' 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 8 . pH 18754 1 temperature 318 . K 18754 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 18754 _Software.ID 1 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 18754 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 18754 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 18754 _Software.ID 2 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 18754 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 18754 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_jaulan _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode jaulan _NMR_spectrometer.Entry_ID 18754 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_fleckvieh _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode fleckvieh _NMR_spectrometer.Entry_ID 18754 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 18754 _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 jaulan Varian INOVA . 600 . . . 18754 1 2 fleckvieh Varian INOVA . 900 . . . 18754 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 18754 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $13C-15N-Pro isotropic . . 1 $45C . . . . . . . . . . . . . . . . . . . . . 18754 1 2 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $13C-15N-Pro isotropic . . 1 $45C . . . . . . . . . . . . . . . . . . . . . 18754 1 3 '3D 1H-13C NOESY aliphatic' no . . . . . . . . . . 1 $13C-15N-Pro isotropic . . 1 $45C . . . . . . . . . . . . . . . . . . . . . 18754 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 18754 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0 external indirect 0.10132918 . . . . . . . . . 18754 1 H 1 DSS 'methyl protons' . . . . ppm 0 external direct 1 . . . . . . . . . 18754 1 N 15 DSS 'methyl protons' . . . . ppm 0 external indirect 0.251449530 . . . . . . . . . 18754 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 18754 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $45C _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-13C HSQC' . . . 18754 1 2 '3D HCCH-TOCSY' . . . 18754 1 3 '3D 1H-13C NOESY aliphatic' . . . 18754 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 14 14 PRO HA H 1 4.742 0.032 . 1 . . . . 14 PRO HA . 18754 1 2 . 1 1 14 14 PRO HB2 H 1 2.318 0.012 . . . . . . 14 PRO HB2 . 18754 1 3 . 1 1 14 14 PRO HB3 H 1 2.085 0.010 . . . . . . 14 PRO HB3 . 18754 1 4 . 1 1 14 14 PRO HG2 H 1 1.404 0.026 . . . . . . 14 PRO HG2 . 18754 1 5 . 1 1 14 14 PRO HG3 H 1 1.833 0.000 . . . . . . 14 PRO HG3 . 18754 1 6 . 1 1 14 14 PRO HD2 H 1 3.490 0.010 . . . . . . 14 PRO HD2 . 18754 1 7 . 1 1 14 14 PRO HD3 H 1 3.490 0.000 . . . . . . 14 PRO HD3 . 18754 1 8 . 1 1 14 14 PRO CA C 13 62.95 0.070 . 1 . . . . 14 PRO CA . 18754 1 9 . 1 1 14 14 PRO CB C 13 34.45 0.070 . 1 . . . . 14 PRO CB . 18754 1 10 . 1 1 14 14 PRO CG C 13 24.82 0.020 . 1 . . . . 14 PRO CG . 18754 1 11 . 1 1 14 14 PRO CD C 13 50.36 0.100 . 1 . . . . 14 PRO CD . 18754 1 12 . 1 1 14 14 PRO N N 15 137.10 0.04 . 1 . . . . 14 PRO N . 18754 1 13 . 1 1 35 35 PRO HA H 1 4.410 0.0138 . 1 . . . . 35 PRO HA . 18754 1 14 . 1 1 35 35 PRO HG2 H 1 2.086 0.0890 . . . . . . 35 PRO HG2 . 18754 1 15 . 1 1 35 35 PRO HD2 H 1 3.651 0.0667 . . . . . . 35 PRO HD2 . 18754 1 16 . 1 1 35 35 PRO HD3 H 1 3.730 0.0780 . . . . . . 35 PRO HD3 . 18754 1 17 . 1 1 35 35 PRO CA C 13 63.06 0.1048 . 1 . . . . 35 PRO CA . 18754 1 18 . 1 1 35 35 PRO CB C 13 32.05 0.0457 . 1 . . . . 35 PRO CB . 18754 1 19 . 1 1 35 35 PRO CG C 13 27.40 0.0467 . 1 . . . . 35 PRO CG . 18754 1 20 . 1 1 35 35 PRO CD C 13 50.49 0.0667 . 1 . . . . 35 PRO CD . 18754 1 21 . 1 1 35 35 PRO N N 15 135.7 0.1595 . 1 . . . . 35 PRO N . 18754 1 22 . 1 1 100 100 PRO HA H 1 4.667 0.013 . 1 . . . . 100 PRO HA . 18754 1 23 . 1 1 100 100 PRO HB2 H 1 2.333 0.007 . . . . . . 100 PRO HB2 . 18754 1 24 . 1 1 100 100 PRO HB3 H 1 1.870 0.017 . . . . . . 100 PRO HB3 . 18754 1 25 . 1 1 100 100 PRO HG2 H 1 2.109 0.070 . . . . . . 100 PRO HG2 . 18754 1 26 . 1 1 100 100 PRO HG3 H 1 1.952 0.097 . . . . . . 100 PRO HG3 . 18754 1 27 . 1 1 100 100 PRO HD2 H 1 3.823 0.019 . . . . . . 100 PRO HD2 . 18754 1 28 . 1 1 100 100 PRO HD3 H 1 3.627 0.061 . . . . . . 100 PRO HD3 . 18754 1 29 . 1 1 100 100 PRO CA C 13 61.36 0.310 . 1 . . . . 100 PRO CA . 18754 1 30 . 1 1 100 100 PRO CB C 13 30.88 0.060 . 1 . . . . 100 PRO CB . 18754 1 31 . 1 1 100 100 PRO CG C 13 27.36 0.080 . 1 . . . . 100 PRO CG . 18754 1 32 . 1 1 100 100 PRO CD C 13 50.45 0.060 . 1 . . . . 100 PRO CD . 18754 1 33 . 1 1 101 101 PRO HA H 1 135.80 0.00 . 1 . . . . 101 PRO HA . 18754 1 34 . 1 1 101 101 PRO HB2 H 1 2.435 0.012 . . . . . . 101 PRO HB2 . 18754 1 35 . 1 1 101 101 PRO HB3 H 1 2.090 0.010 . . . . . . 101 PRO HB3 . 18754 1 36 . 1 1 101 101 PRO HG2 H 1 1.939 0.006 . . . . . . 101 PRO HG2 . 18754 1 37 . 1 1 101 101 PRO HG3 H 1 1.861 0.009 . . . . . . 101 PRO HG3 . 18754 1 38 . 1 1 101 101 PRO HD2 H 1 3.850 0.000 . . . . . . 101 PRO HD2 . 18754 1 39 . 1 1 101 101 PRO HD3 H 1 3.612 0.015 . . . . . . 101 PRO HD3 . 18754 1 40 . 1 1 101 101 PRO CA C 13 61.58 0.080 . 1 . . . . 101 PRO CA . 18754 1 41 . 1 1 101 101 PRO CB C 13 33.07 0.060 . 1 . . . . 101 PRO CB . 18754 1 42 . 1 1 101 101 PRO CG C 13 24.74 0.020 . 1 . . . . 101 PRO CG . 18754 1 43 . 1 1 101 101 PRO CD C 13 50.31 0.090 . 1 . . . . 101 PRO CD . 18754 1 44 . 1 1 101 101 PRO N N 15 136.00 0.00 . 1 . . . . 101 PRO N . 18754 1 stop_ save_ save_assigned_chem_shift_list_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_2 _Assigned_chem_shift_list.Entry_ID 18754 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $45C _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-13C HSQC' . . . 18754 2 2 '3D HCCH-TOCSY' . . . 18754 2 3 '3D 1H-13C NOESY aliphatic' . . . 18754 2 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 14 14 PRO HA H 1 4.597 0.013 . 1 . . . . 14 PRO HA . 18754 2 2 . 1 1 14 14 PRO HB2 H 1 2.328 0.012 . . . . . . 14 PRO HB2 . 18754 2 3 . 1 1 14 14 PRO HB3 H 1 2.180 0.010 . . . . . . 14 PRO HB3 . 18754 2 4 . 1 1 14 14 PRO HG2 H 1 1.897 0.044 . . . . . . 14 PRO HG2 . 18754 2 5 . 1 1 14 14 PRO HG3 H 1 1.878 0.045 . . . . . . 14 PRO HG3 . 18754 2 6 . 1 1 14 14 PRO HD2 H 1 3.529 0.049 . . . . . . 14 PRO HD2 . 18754 2 7 . 1 1 14 14 PRO HD3 H 1 3.361 0.435 . . . . . . 14 PRO HD3 . 18754 2 8 . 1 1 14 14 PRO CA C 13 62.91 0.050 . 1 . . . . 14 PRO CA . 18754 2 9 . 1 1 14 14 PRO CB C 13 34.34 0.080 . 1 . . . . 14 PRO CB . 18754 2 10 . 1 1 14 14 PRO CG C 13 24.73 0.030 . 1 . . . . 14 PRO CG . 18754 2 11 . 1 1 14 14 PRO CD C 13 50.23 0.100 . 1 . . . . 14 PRO CD . 18754 2 12 . 1 1 14 14 PRO N N 15 134.70 0.00 . 1 . . . . 14 PRO N . 18754 2 stop_ save_