data_27304 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27304 _Entry.Title ; Backbone 1H and 15N Chemical Shift Assignments for HOLO-BAMB5917 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2017-11-07 _Entry.Accession_date 2017-11-07 _Entry.Last_release_date 2017-11-07 _Entry.Original_release_date 2017-11-07 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.1.32 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details 'HN assignments for HOLO-BAMB5917 protein' _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.ORCID _Entry_author.Entry_ID 1 Simone Kosol . . . . 27304 2 Angelo Gallo . . . . 27304 3 Daniel Griffiths . . . . 27304 4 Timothy Valentic . R. . . 27304 5 Joleen Masschelein . L. . . 27304 6 Matthew Jenner . . . . 27304 7 Emmanuel 'de los Santos' . . . . 27304 8 Dean Rea . . . . 27304 9 Vilmos Fulop . . . . 27304 10 Shiou-Chuan Tsai . . . . 27304 11 Gregory Challis . . . . 27304 12 Jozef Lewandowski . . . . 27304 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27304 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 93 27304 '1H chemical shifts' 93 27304 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 2 . . 2019-11-12 2017-11-07 update BMRB 'update entry citation' 27304 1 . . 2019-09-09 2017-11-07 original author 'original release' 27304 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 34085 'Apo BAMB5917 assignments list' 27304 PDB 5MTI 'Apo BAMB5917 PDB' 27304 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27304 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 31548674 _Citation.Full_citation . _Citation.Title ; Structural basis for chain release from the enacyloxin polyketide synthase ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nat. Chem.' _Citation.Journal_name_full 'Nature chemistry' _Citation.Journal_volume 11 _Citation.Journal_issue 10 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1755-4349 _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 913 _Citation.Page_last 923 _Citation.Year 2019 _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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Simone Kosol S. . . . 27304 1 2 Angelo Gallo A. . . . 27304 1 3 Daniel Griffiths D. . . . 27304 1 4 Timothy Valentic T. R. . . 27304 1 5 Joleen Masschelein J. . . . 27304 1 6 Matthew Jenner M. . . . 27304 1 7 Emmanuel 'de Los Santos' . . . . 27304 1 8 Lucio Manzi L. . . . 27304 1 9 Paulina Sydor P. K. . . 27304 1 10 Dean Rea D. . . . 27304 1 11 Shanshan Zhou S. . . . 27304 1 12 Vilmos Fulop V. . . . 27304 1 13 Neil Oldham N. J. . . 27304 1 14 Shiou-Chuan Tsai S. C. . . 27304 1 15 Gregory Challis G. L. . . 27304 1 16 Jozef Lewandowski J. R. . . 27304 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'NMR Structural Biology' 27304 1 NRPS 27304 1 'Peptidyl Carrier Protein' 27304 1 'Polyketides Synthases' 27304 1 'Transport protein' 27304 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27304 _Assembly.ID 1 _Assembly.Name BAMB5917_HOLO _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds yes _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 11682 _Assembly.Enzyme_commission_number . _Assembly.Details ; PP-ARM (PNS) is a key prosthetic group of acyl carrier protein (ACP) and peptidyl carrier proteins (PCP) and aryl carrier proteins (ArCP) derived from Coenzyme. ; _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 BAMB5917 1 $BAMB5917_PCP17 A . yes native no no . . . 27304 1 2 PP-ARM 2 $entity_PNS B . no na no no . . . 27304 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 covalent single . 1 . 1 SER 47 47 OG . 2 . 2 PNS 1 1 P24 . . . . . . . . . . . . 27304 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 yes PDB 5MTI . . 'solution NMR' . . . 27304 1 stop_ loop_ _Assembly_interaction.ID _Assembly_interaction.Entity_assembly_ID_1 _Assembly_interaction.Entity_assembly_ID_2 _Assembly_interaction.Mol_interaction_type _Assembly_interaction.Entry_ID _Assembly_interaction.Assembly_ID 1 1 2 'Covalent bond' 27304 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID PKS-NPRS 27304 1 'Peptidyl Carrier Protein' 27304 1 'Transport Protein' 27304 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_BAMB5917_PCP17 _Entity.Sf_category entity _Entity.Sf_framecode BAMB5917_PCP17 _Entity.Entry_ID 27304 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name BAMB5917_PCP17 _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 ; GIDPFTGAAAGVSAAGIEPD LTAIWQALFALPAVGRHQDF FALGGDSQLGLRMLAQLRER HGVDLPLRCLYEAPTVARLA ETIVRLAAPAPSGDQDDASE YEEGVIR ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 'Chain A residues 1 to 101 mapped to UniProt Q0B311 residues 215 to 315' _Entity.Polymer_author_seq_details 'GIDPFT TEV cleavage site' _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 107 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 11682 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'GIDPFT TEV cleavage site' _Entity.DB_query_date . _Entity.DB_query_revised_last_date . 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 yes UniProt Q0B311 . . . . . . . . . . . . . . . . 27304 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Peptidyl Carrier Protein' 27304 1 'Transport Protein' 27304 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 -5 GLY . 27304 1 2 -4 ILE . 27304 1 3 -3 ASP . 27304 1 4 -2 PRO . 27304 1 5 -1 PHE . 27304 1 6 0 THR . 27304 1 7 1 GLY . 27304 1 8 2 ALA . 27304 1 9 3 ALA . 27304 1 10 4 ALA . 27304 1 11 5 GLY . 27304 1 12 6 VAL . 27304 1 13 7 SER . 27304 1 14 8 ALA . 27304 1 15 9 ALA . 27304 1 16 10 GLY . 27304 1 17 11 ILE . 27304 1 18 12 GLU . 27304 1 19 13 PRO . 27304 1 20 14 ASP . 27304 1 21 15 LEU . 27304 1 22 16 THR . 27304 1 23 17 ALA . 27304 1 24 18 ILE . 27304 1 25 19 TRP . 27304 1 26 20 GLN . 27304 1 27 21 ALA . 27304 1 28 22 LEU . 27304 1 29 23 PHE . 27304 1 30 24 ALA . 27304 1 31 25 LEU . 27304 1 32 26 PRO . 27304 1 33 27 ALA . 27304 1 34 28 VAL . 27304 1 35 29 GLY . 27304 1 36 30 ARG . 27304 1 37 31 HIS . 27304 1 38 32 GLN . 27304 1 39 33 ASP . 27304 1 40 34 PHE . 27304 1 41 35 PHE . 27304 1 42 36 ALA . 27304 1 43 37 LEU . 27304 1 44 38 GLY . 27304 1 45 39 GLY . 27304 1 46 40 ASP . 27304 1 47 41 SER . 27304 1 48 42 GLN . 27304 1 49 43 LEU . 27304 1 50 44 GLY . 27304 1 51 45 LEU . 27304 1 52 46 ARG . 27304 1 53 47 MET . 27304 1 54 48 LEU . 27304 1 55 49 ALA . 27304 1 56 50 GLN . 27304 1 57 51 LEU . 27304 1 58 52 ARG . 27304 1 59 53 GLU . 27304 1 60 54 ARG . 27304 1 61 55 HIS . 27304 1 62 56 GLY . 27304 1 63 57 VAL . 27304 1 64 58 ASP . 27304 1 65 59 LEU . 27304 1 66 60 PRO . 27304 1 67 61 LEU . 27304 1 68 62 ARG . 27304 1 69 63 CYS . 27304 1 70 64 LEU . 27304 1 71 65 TYR . 27304 1 72 66 GLU . 27304 1 73 67 ALA . 27304 1 74 68 PRO . 27304 1 75 69 THR . 27304 1 76 70 VAL . 27304 1 77 71 ALA . 27304 1 78 72 ARG . 27304 1 79 73 LEU . 27304 1 80 74 ALA . 27304 1 81 75 GLU . 27304 1 82 76 THR . 27304 1 83 77 ILE . 27304 1 84 78 VAL . 27304 1 85 79 ARG . 27304 1 86 80 LEU . 27304 1 87 81 ALA . 27304 1 88 82 ALA . 27304 1 89 83 PRO . 27304 1 90 84 ALA . 27304 1 91 85 PRO . 27304 1 92 86 SER . 27304 1 93 87 GLY . 27304 1 94 88 ASP . 27304 1 95 89 GLN . 27304 1 96 90 ASP . 27304 1 97 91 ASP . 27304 1 98 92 ALA . 27304 1 99 93 SER . 27304 1 100 94 GLU . 27304 1 101 95 TYR . 27304 1 102 96 GLU . 27304 1 103 97 GLU . 27304 1 104 98 GLY . 27304 1 105 99 VAL . 27304 1 106 100 ILE . 27304 1 107 101 ARG . 27304 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 27304 1 . ILE 2 2 27304 1 . ASP 3 3 27304 1 . PRO 4 4 27304 1 . PHE 5 5 27304 1 . THR 6 6 27304 1 . GLY 7 7 27304 1 . ALA 8 8 27304 1 . ALA 9 9 27304 1 . ALA 10 10 27304 1 . GLY 11 11 27304 1 . VAL 12 12 27304 1 . SER 13 13 27304 1 . ALA 14 14 27304 1 . ALA 15 15 27304 1 . GLY 16 16 27304 1 . ILE 17 17 27304 1 . GLU 18 18 27304 1 . PRO 19 19 27304 1 . ASP 20 20 27304 1 . LEU 21 21 27304 1 . THR 22 22 27304 1 . ALA 23 23 27304 1 . ILE 24 24 27304 1 . TRP 25 25 27304 1 . GLN 26 26 27304 1 . ALA 27 27 27304 1 . LEU 28 28 27304 1 . PHE 29 29 27304 1 . ALA 30 30 27304 1 . LEU 31 31 27304 1 . PRO 32 32 27304 1 . ALA 33 33 27304 1 . VAL 34 34 27304 1 . GLY 35 35 27304 1 . ARG 36 36 27304 1 . HIS 37 37 27304 1 . GLN 38 38 27304 1 . ASP 39 39 27304 1 . PHE 40 40 27304 1 . PHE 41 41 27304 1 . ALA 42 42 27304 1 . LEU 43 43 27304 1 . GLY 44 44 27304 1 . GLY 45 45 27304 1 . ASP 46 46 27304 1 . SER 47 47 27304 1 . GLN 48 48 27304 1 . LEU 49 49 27304 1 . GLY 50 50 27304 1 . LEU 51 51 27304 1 . ARG 52 52 27304 1 . MET 53 53 27304 1 . LEU 54 54 27304 1 . ALA 55 55 27304 1 . GLN 56 56 27304 1 . LEU 57 57 27304 1 . ARG 58 58 27304 1 . GLU 59 59 27304 1 . ARG 60 60 27304 1 . HIS 61 61 27304 1 . GLY 62 62 27304 1 . VAL 63 63 27304 1 . ASP 64 64 27304 1 . LEU 65 65 27304 1 . PRO 66 66 27304 1 . LEU 67 67 27304 1 . ARG 68 68 27304 1 . CYS 69 69 27304 1 . LEU 70 70 27304 1 . TYR 71 71 27304 1 . GLU 72 72 27304 1 . ALA 73 73 27304 1 . PRO 74 74 27304 1 . THR 75 75 27304 1 . VAL 76 76 27304 1 . ALA 77 77 27304 1 . ARG 78 78 27304 1 . LEU 79 79 27304 1 . ALA 80 80 27304 1 . GLU 81 81 27304 1 . THR 82 82 27304 1 . ILE 83 83 27304 1 . VAL 84 84 27304 1 . ARG 85 85 27304 1 . LEU 86 86 27304 1 . ALA 87 87 27304 1 . ALA 88 88 27304 1 . PRO 89 89 27304 1 . ALA 90 90 27304 1 . PRO 91 91 27304 1 . SER 92 92 27304 1 . GLY 93 93 27304 1 . ASP 94 94 27304 1 . GLN 95 95 27304 1 . ASP 96 96 27304 1 . ASP 97 97 27304 1 . ALA 98 98 27304 1 . SER 99 99 27304 1 . GLU 100 100 27304 1 . TYR 101 101 27304 1 . GLU 102 102 27304 1 . GLU 103 103 27304 1 . GLY 104 104 27304 1 . VAL 105 105 27304 1 . ILE 106 106 27304 1 . ARG 107 107 27304 1 stop_ save_ save_entity_PNS _Entity.Sf_category entity _Entity.Sf_framecode entity_PNS _Entity.Entry_ID 27304 _Entity.ID 2 _Entity.BMRB_code PNS _Entity.Name entity_PNS _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _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 PNS _Entity.Nonpolymer_comp_label $chem_comp_PNS _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 358.348 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 4'-PHOSPHOPANTETHEINE BMRB 27304 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 4'-PHOSPHOPANTETHEINE BMRB 27304 2 PNS 'Three letter code' 27304 2 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 1 PNS $chem_comp_PNS 27304 2 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 27304 _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.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.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $BAMB5917_PCP17 . 152480 organism . 'Burkholderia ambifaria' 'Burkholderia ambifaria' . . Bacteria . Burkholderia ambifaria 'ATCC BAA-244 / AMMD' . . . . . . . . . . Bamb_5917 . 27304 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 27304 _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_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.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $BAMB5917_PCP17 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli 'Escherichia coli BL21' DE3 . . . . pET151/D-TOPO . . . 27304 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_PNS _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_PNS _Chem_comp.Entry_ID 27304 _Chem_comp.ID PNS _Chem_comp.Provenance PDB _Chem_comp.Name 4'-PHOSPHOPANTETHEINE _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code PNS _Chem_comp.PDB_code PNS _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code PNS _Chem_comp.Number_atoms_all 45 _Chem_comp.Number_atoms_nh 22 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C11H23N2O7PS/c1-11(2,7-20-21(17,18)19)9(15)10(16)13-4-3-8(14)12-5-6-22/h9,15,22H,3-7H2,1-2H3,(H,12,14)(H,13,16)(H2,17,18,19)/t9-/m0/s1 ; _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C11 H23 N2 O7 P S' _Chem_comp.Formula_weight 358.348 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CC(C)(COP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O SMILES 'OpenEye OEToolkits' 1.5.0 27304 PNS CC(C)(COP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCS)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 27304 PNS CC(C)(CO[P](O)(O)=O)[C@@H](O)C(=O)NCCC(=O)NCCS SMILES_CANONICAL CACTVS 3.341 27304 PNS CC(C)(CO[P](O)(O)=O)[CH](O)C(=O)NCCC(=O)NCCS SMILES CACTVS 3.341 27304 PNS ; InChI=1S/C11H23N2O7PS/c1-11(2,7-20-21(17,18)19)9(15)10(16)13-4-3-8(14)12-5-6-22/h9,15,22H,3-7H2,1-2H3,(H,12,14)(H,13,16)(H2,17,18,19)/t9-/m0/s1 ; InChI InChI 1.03 27304 PNS JDMUPRLRUUMCTL-VIFPVBQESA-N InChIKey InChI 1.03 27304 PNS O=C(NCCS)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O SMILES ACDLabs 10.04 27304 PNS stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-N-(2-sulfanylethyl)-beta-alaninamide 'SYSTEMATIC NAME' ACDLabs 10.04 27304 PNS '[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] dihydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 27304 PNS stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID O23 O23 O23 O23 . O . . N 0 . . . 1 no no . . . . 15.870 . 21.360 . 34.987 . 3.289 -0.662 4.804 1 . 27304 PNS P24 P24 P24 P24 . P . . N 0 . . . 1 no no . . . . 15.798 . 22.494 . 33.901 . 2.094 0.159 4.105 2 . 27304 PNS O25 O25 O25 O25 . O . . N 0 . . . 1 no no . . . . 17.124 . 23.240 . 33.748 . 2.606 0.763 2.703 3 . 27304 PNS O26 O26 O26 O26 . O . . N 0 . . . 1 no no . . . . 15.308 . 21.923 . 32.562 . 1.669 1.264 4.993 4 . 27304 PNS O27 O27 O27 O27 . O . . N 0 . . . 1 no no . . . . 14.706 . 23.477 . 34.569 . 0.848 -0.826 3.840 5 . 27304 PNS C28 C28 C28 C28 . C . . N 0 . . . 1 no no . . . . 14.144 . 24.496 . 33.763 . -0.174 -0.042 3.222 6 . 27304 PNS C29 C29 C29 C29 . C . . N 0 . . . 1 no no . . . . 12.623 . 24.578 . 34.014 . -1.393 -0.924 2.942 7 . 27304 PNS C30 C30 C30 C30 . C . . N 0 . . . 1 no no . . . . 11.988 . 23.181 . 33.695 . -0.991 -2.068 2.009 8 . 27304 PNS C31 C31 C31 C31 . C . . N 0 . . . 1 no no . . . . 12.389 . 24.955 . 35.530 . -1.918 -1.500 4.258 9 . 27304 PNS C32 C32 C32 C32 . C . . R 0 . . . 1 no no . . . . 12.097 . 25.714 . 33.043 . -2.487 -0.085 2.280 10 . 27304 PNS O33 O33 O33 O33 . O . . N 0 . . . 1 no no . . . . 12.433 . 25.427 . 31.655 . -2.958 0.898 3.203 11 . 27304 PNS C34 C34 C34 C34 . C . . N 0 . . . 1 no no . . . . 10.554 . 25.930 . 33.179 . -1.927 0.598 1.059 12 . 27304 PNS O35 O35 O35 O35 . O . . N 0 . . . 1 no no . . . . 10.135 . 26.720 . 34.084 . -1.748 1.798 1.065 13 . 27304 PNS N36 N36 N36 N36 . N . . N 0 . . . 1 no no . . . . 9.751 . 25.247 . 32.313 . -1.624 -0.122 -0.037 14 . 27304 PNS C37 C37 C37 C37 . C . . N 0 . . . 1 no no . . . . 8.273 . 25.359 . 32.333 . -1.156 0.552 -1.251 15 . 27304 PNS C38 C38 C38 C38 . C . . N 0 . . . 1 no no . . . . 7.845 . 26.331 . 31.204 . -0.885 -0.487 -2.340 16 . 27304 PNS C39 C39 C39 C39 . C . . N 0 . . . 1 no no . . . . 8.164 . 27.779 . 31.584 . -0.403 0.206 -3.588 17 . 27304 PNS O40 O40 O40 O40 . O . . N 0 . . . 1 no no . . . . 7.379 . 28.487 . 32.525 . -0.287 1.413 -3.604 18 . 27304 PNS N41 N41 N41 N41 . N . . N 0 . . . 1 no no . . . . 9.212 . 28.342 . 31.002 . -0.100 -0.515 -4.686 19 . 27304 PNS C42 C42 C42 C42 . C . . N 0 . . . 1 no no . . . . 9.667 . 29.771 . 31.264 . 0.367 0.159 -5.899 20 . 27304 PNS C43 C43 C43 C43 . C . . N 0 . . . 1 no no . . . . 10.659 . 29.753 . 32.326 . 0.638 -0.880 -6.988 21 . 27304 PNS S44 S44 S44 S44 . S . . N 0 . . . 1 no no . . . . 11.133 . 31.424 . 32.562 . 1.218 -0.045 -8.490 22 . 27304 PNS HOP1 HOP1 HOP1 1HOP . H . . N 0 . . . 0 no no . . . . 15.046 . 20.896 . 35.082 . 4.013 -0.037 4.944 23 . 27304 PNS HOP2 HOP2 HOP2 2HOP . H . . N 0 . . . 0 no no . . . . 17.080 . 23.925 . 33.091 . 2.873 0.012 2.156 24 . 27304 PNS H282 H282 H282 2H28 . H . . N 0 . . . 0 no no . . . . 14.648 . 25.478 . 33.915 . 0.200 0.367 2.284 25 . 27304 PNS H281 H281 H281 1H28 . H . . N 0 . . . 0 no no . . . . 14.384 . 24.358 . 32.683 . -0.459 0.772 3.887 26 . 27304 PNS H303 H303 H303 3H30 . H . . N 0 . . . 0 no no . . . . 10.889 . 23.240 . 33.876 . -0.504 -1.660 1.123 27 . 27304 PNS H302 H302 H302 2H30 . H . . N 0 . . . 0 no no . . . . 12.232 . 22.824 . 32.667 . -0.304 -2.736 2.527 28 . 27304 PNS H301 H301 H301 1H30 . H . . N 0 . . . 0 no no . . . . 12.470 . 22.352 . 34.263 . -1.881 -2.622 1.710 29 . 27304 PNS H313 H313 H313 3H31 . H . . N 0 . . . 0 no no . . . . 11.290 . 25.014 . 35.711 . -2.266 -0.688 4.897 30 . 27304 PNS H312 H312 H312 2H31 . H . . N 0 . . . 0 no no . . . . 12.902 . 24.255 . 36.230 . -2.744 -2.181 4.053 31 . 27304 PNS H311 H311 H311 1H31 . H . . N 0 . . . 0 no no . . . . 12.923 . 25.886 . 35.827 . -1.118 -2.041 4.763 32 . 27304 PNS H32 H32 H32 H32 . H . . N 0 . . . 1 no no . . . . 12.610 . 26.654 . 33.349 . -3.313 -0.732 1.986 33 . 27304 PNS H33 H33 H33 H33 . H . . N 0 . . . 1 no no . . . . 12.117 . 26.108 . 31.072 . -2.198 1.448 3.437 34 . 27304 PNS H36 H36 H36 H36 . H . . N 0 . . . 1 no no . . . . 10.254 . 24.654 . 31.652 . -1.716 -1.087 -0.024 35 . 27304 PNS H372 H372 H372 2H37 . H . . N 0 . . . 0 no no . . . . 7.766 . 24.368 . 32.262 . -1.918 1.250 -1.596 36 . 27304 PNS H371 H371 H371 1H37 . H . . N 0 . . . 0 no no . . . . 7.878 . 25.659 . 33.331 . -0.237 1.096 -1.032 37 . 27304 PNS H382 H382 H382 2H38 . H . . N 0 . . . 0 no no . . . . 8.299 . 26.051 . 30.224 . -0.122 -1.185 -1.994 38 . 27304 PNS H381 H381 H381 1H38 . H . . N 0 . . . 0 no no . . . . 6.770 . 26.202 . 30.933 . -1.803 -1.032 -2.559 39 . 27304 PNS H41 H41 H41 H41 . H . . N 0 . . . 1 no no . . . . 9.661 . 27.686 . 30.362 . -0.193 -1.480 -4.672 40 . 27304 PNS H422 H422 H422 2H42 . H . . N 0 . . . 0 no no . . . . 10.036 . 30.277 . 30.342 . -0.395 0.857 -6.244 41 . 27304 PNS H421 H421 H421 1H42 . H . . N 0 . . . 0 no no . . . . 8.816 . 30.456 . 31.485 . 1.286 0.704 -5.680 42 . 27304 PNS H431 H431 H431 1H43 . H . . N 0 . . . 0 no no . . . . 10.306 . 29.252 . 33.258 . 1.401 -1.578 -6.643 43 . 27304 PNS H432 H432 H432 2H43 . H . . N 0 . . . 0 no no . . . . 11.516 . 29.069 . 32.124 . -0.280 -1.425 -7.207 44 . 27304 PNS H44 H44 H44 H44 . H . . N 0 . . . 1 no no . . . . 11.781 . 31.412 . 33.256 . 1.392 -1.108 -9.296 45 . 27304 PNS stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING O23 P24 no N 1 . 27304 PNS 2 . SING O23 HOP1 no N 2 . 27304 PNS 3 . SING P24 O25 no N 3 . 27304 PNS 4 . DOUB P24 O26 no N 4 . 27304 PNS 5 . SING P24 O27 no N 5 . 27304 PNS 6 . SING O25 HOP2 no N 6 . 27304 PNS 7 . SING O27 C28 no N 7 . 27304 PNS 8 . SING C28 C29 no N 8 . 27304 PNS 9 . SING C28 H282 no N 9 . 27304 PNS 10 . SING C28 H281 no N 10 . 27304 PNS 11 . SING C29 C30 no N 11 . 27304 PNS 12 . SING C29 C31 no N 12 . 27304 PNS 13 . SING C29 C32 no N 13 . 27304 PNS 14 . SING C30 H303 no N 14 . 27304 PNS 15 . SING C30 H302 no N 15 . 27304 PNS 16 . SING C30 H301 no N 16 . 27304 PNS 17 . SING C31 H313 no N 17 . 27304 PNS 18 . SING C31 H312 no N 18 . 27304 PNS 19 . SING C31 H311 no N 19 . 27304 PNS 20 . SING C32 O33 no N 20 . 27304 PNS 21 . SING C32 C34 no N 21 . 27304 PNS 22 . SING C32 H32 no N 22 . 27304 PNS 23 . SING O33 H33 no N 23 . 27304 PNS 24 . DOUB C34 O35 no N 24 . 27304 PNS 25 . SING C34 N36 no N 25 . 27304 PNS 26 . SING N36 C37 no N 26 . 27304 PNS 27 . SING N36 H36 no N 27 . 27304 PNS 28 . SING C37 C38 no N 28 . 27304 PNS 29 . SING C37 H372 no N 29 . 27304 PNS 30 . SING C37 H371 no N 30 . 27304 PNS 31 . SING C38 C39 no N 31 . 27304 PNS 32 . SING C38 H382 no N 32 . 27304 PNS 33 . SING C38 H381 no N 33 . 27304 PNS 34 . DOUB C39 O40 no N 34 . 27304 PNS 35 . SING C39 N41 no N 35 . 27304 PNS 36 . SING N41 C42 no N 36 . 27304 PNS 37 . SING N41 H41 no N 37 . 27304 PNS 38 . SING C42 C43 no N 38 . 27304 PNS 39 . SING C42 H422 no N 39 . 27304 PNS 40 . SING C42 H421 no N 40 . 27304 PNS 41 . SING C43 S44 no N 41 . 27304 PNS 42 . SING C43 H431 no N 42 . 27304 PNS 43 . SING C43 H432 no N 43 . 27304 PNS 44 . SING S44 H44 no N 44 . 27304 PNS stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27304 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 BAMB5917_PCP17 '[U-100% 15N]' . . 1 $BAMB5917_PCP17 . . 0.5 . . mM . . . . 27304 1 2 PP-ARM 'natural abundance' . . 2 $entity_PNS . . 0.5 . . mM . . . . 27304 1 3 D2O [U-2H] . . . . . . 10 . . % . . . . 27304 1 4 H2O 'natural abundance' . . . . . . 90 . . % . . . . 27304 1 5 DSS 'natural abundance' . . . . . . 1 . . % . . . . 27304 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 27304 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 150 . mM 27304 1 pH 7.4 . pH 27304 1 pressure 1 . atm 27304 1 temperature 298 . K 27304 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 27304 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 27304 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . collection 27304 1 stop_ save_ save_CARA _Software.Sf_category software _Software.Sf_framecode CARA _Software.Entry_ID 27304 _Software.ID 2 _Software.Type . _Software.Name CARA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 27304 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 27304 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 27304 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 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 27304 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 700 . . . 27304 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 27304 _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-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27304 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 27304 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1.0 . . . . . 27304 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 27304 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _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-15N HSQC' . . . 27304 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 2 $CARA . . 27304 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.Ambiguity_set_ID _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 7 7 GLY H H 1 8.069 0.020 . 1 . . . . . 1 GLY H . 27304 1 2 . 1 1 7 7 GLY N N 15 110.603 0.3 . 1 . . . . . 1 GLY N . 27304 1 3 . 1 1 8 8 ALA H H 1 8.193 0.020 . 1 . . . . . 2 ALA H . 27304 1 4 . 1 1 8 8 ALA N N 15 123.584 0.3 . 1 . . . . . 2 ALA N . 27304 1 5 . 1 1 9 9 ALA H H 1 8.411 0.020 . 1 . . . . . 3 ALA H . 27304 1 6 . 1 1 9 9 ALA N N 15 123.116 0.3 . 1 . . . . . 3 ALA N . 27304 1 7 . 1 1 10 10 ALA H H 1 8.271 0.020 . 1 . . . . . 4 ALA H . 27304 1 8 . 1 1 10 10 ALA N N 15 122.801 0.3 . 1 . . . . . 4 ALA N . 27304 1 9 . 1 1 11 11 GLY H H 1 8.333 0.020 . 1 . . . . . 5 GLY H . 27304 1 10 . 1 1 11 11 GLY N N 15 108.016 0.3 . 1 . . . . . 5 GLY N . 27304 1 11 . 1 1 12 12 VAL H H 1 8.057 0.020 . 1 . . . . . 6 VAL H . 27304 1 12 . 1 1 12 12 VAL N N 15 119.907 0.3 . 1 . . . . . 6 VAL N . 27304 1 13 . 1 1 13 13 SER H H 1 8.466 0.020 . 1 . . . . . 7 SER H . 27304 1 14 . 1 1 13 13 SER N N 15 120.142 0.3 . 1 . . . . . 7 SER N . 27304 1 15 . 1 1 14 14 ALA H H 1 8.975 0.020 . 1 . . . . . 8 ALA H . 27304 1 16 . 1 1 14 14 ALA N N 15 126.555 0.3 . 1 . . . . . 8 ALA N . 27304 1 17 . 1 1 15 15 ALA H H 1 8.302 0.020 . 1 . . . . . 9 ALA H . 27304 1 18 . 1 1 15 15 ALA N N 15 119.359 0.3 . 1 . . . . . 9 ALA N . 27304 1 19 . 1 1 16 16 GLY H H 1 7.889 0.020 . 1 . . . . . 10 GLY H . 27304 1 20 . 1 1 16 16 GLY N N 15 104.817 0.3 . 1 . . . . . 10 GLY N . 27304 1 21 . 1 1 17 17 ILE H H 1 7.677 0.020 . 1 . . . . . 11 ILE H . 27304 1 22 . 1 1 17 17 ILE N N 15 118.858 0.3 . 1 . . . . . 11 ILE N . 27304 1 23 . 1 1 18 18 GLU H H 1 7.685 0.020 . 1 . . . . . 12 GLU H . 27304 1 24 . 1 1 18 18 GLU N N 15 115.142 0.3 . 1 . . . . . 12 GLU N . 27304 1 25 . 1 1 20 20 ASP H H 1 8.621 0.020 . 1 . . . . . 14 ASP H . 27304 1 26 . 1 1 20 20 ASP N N 15 127.028 0.3 . 1 . . . . . 14 ASP N . 27304 1 27 . 1 1 21 21 LEU H H 1 7.824 0.020 . 1 . . . . . 15 LEU H . 27304 1 28 . 1 1 21 21 LEU N N 15 121.395 0.3 . 1 . . . . . 15 LEU N . 27304 1 29 . 1 1 22 22 THR H H 1 8.590 0.020 . 1 . . . . . 16 THR H . 27304 1 30 . 1 1 22 22 THR N N 15 115.608 0.3 . 1 . . . . . 16 THR N . 27304 1 31 . 1 1 23 23 ALA H H 1 7.803 0.020 . 1 . . . . . 17 ALA H . 27304 1 32 . 1 1 23 23 ALA N N 15 122.093 0.3 . 1 . . . . . 17 ALA N . 27304 1 33 . 1 1 24 24 ILE H H 1 7.765 0.020 . 1 . . . . . 18 ILE H . 27304 1 34 . 1 1 24 24 ILE N N 15 118.733 0.3 . 1 . . . . . 18 ILE N . 27304 1 35 . 1 1 25 25 TRP H H 1 9.172 0.020 . 1 . . . . . 19 TRP H . 27304 1 36 . 1 1 25 25 TRP N N 15 122.020 0.3 . 1 . . . . . 19 TRP N . 27304 1 37 . 1 1 26 26 GLN H H 1 9.236 0.020 . 1 . . . . . 20 GLN H . 27304 1 38 . 1 1 26 26 GLN N N 15 118.331 0.3 . 1 . . . . . 20 GLN N . 27304 1 39 . 1 1 27 27 ALA H H 1 7.412 0.020 . 1 . . . . . 21 ALA H . 27304 1 40 . 1 1 27 27 ALA N N 15 118.736 0.3 . 1 . . . . . 21 ALA N . 27304 1 41 . 1 1 28 28 LEU H H 1 8.148 0.020 . 1 . . . . . 22 LEU H . 27304 1 42 . 1 1 28 28 LEU N N 15 119.598 0.3 . 1 . . . . . 22 LEU N . 27304 1 43 . 1 1 29 29 PHE H H 1 7.916 0.020 . 1 . . . . . 23 PHE H . 27304 1 44 . 1 1 29 29 PHE N N 15 113.257 0.3 . 1 . . . . . 23 PHE N . 27304 1 45 . 1 1 30 30 ALA H H 1 7.843 0.020 . 1 . . . . . 24 ALA H . 27304 1 46 . 1 1 30 30 ALA N N 15 123.116 0.3 . 1 . . . . . 24 ALA N . 27304 1 47 . 1 1 31 31 LEU H H 1 8.037 0.020 . 1 . . . . . 25 LEU H . 27304 1 48 . 1 1 31 31 LEU N N 15 117.955 0.3 . 1 . . . . . 25 LEU N . 27304 1 49 . 1 1 33 33 ALA H H 1 7.113 0.020 . 1 . . . . . 27 ALA H . 27304 1 50 . 1 1 33 33 ALA N N 15 117.091 0.3 . 1 . . . . . 27 ALA N . 27304 1 51 . 1 1 34 34 VAL H H 1 8.255 0.020 . 1 . . . . . 28 VAL H . 27304 1 52 . 1 1 34 34 VAL N N 15 121.942 0.3 . 1 . . . . . 28 VAL N . 27304 1 53 . 1 1 35 35 GLY H H 1 9.461 0.020 . 1 . . . . . 29 GLY H . 27304 1 54 . 1 1 35 35 GLY N N 15 117.015 0.3 . 1 . . . . . 29 GLY N . 27304 1 55 . 1 1 36 36 ARG H H 1 8.557 0.020 . 1 . . . . . 30 ARG H . 27304 1 56 . 1 1 36 36 ARG N N 15 121.779 0.3 . 1 . . . . . 30 ARG N . 27304 1 57 . 1 1 37 37 HIS H H 1 8.263 0.020 . 1 . . . . . 31 HIS H . 27304 1 58 . 1 1 37 37 HIS N N 15 113.416 0.3 . 1 . . . . . 31 HIS N . 27304 1 59 . 1 1 38 38 GLN H H 1 7.399 0.020 . 1 . . . . . 32 GLN H . 27304 1 60 . 1 1 38 38 GLN N N 15 119.993 0.3 . 1 . . . . . 32 GLN N . 27304 1 61 . 1 1 39 39 ASP H H 1 8.744 0.020 . 1 . . . . . 33 ASP H . 27304 1 62 . 1 1 39 39 ASP N N 15 126.086 0.3 . 1 . . . . . 33 ASP N . 27304 1 63 . 1 1 40 40 PHE H H 1 9.719 0.020 . 1 . . . . . 34 PHE H . 27304 1 64 . 1 1 40 40 PHE N N 15 125.774 0.3 . 1 . . . . . 34 PHE N . 27304 1 65 . 1 1 41 41 PHE H H 1 8.275 0.020 . 1 . . . . . 35 PHE H . 27304 1 66 . 1 1 41 41 PHE N N 15 116.703 0.3 . 1 . . . . . 35 PHE N . 27304 1 67 . 1 1 42 42 ALA H H 1 9.197 0.020 . 1 . . . . . 36 ALA H . 27304 1 68 . 1 1 42 42 ALA N N 15 128.902 0.3 . 1 . . . . . 36 ALA N . 27304 1 69 . 1 1 43 43 LEU H H 1 7.761 0.020 . 1 . . . . . 37 LEU H . 27304 1 70 . 1 1 43 43 LEU N N 15 116.928 0.3 . 1 . . . . . 37 LEU N . 27304 1 71 . 1 1 44 44 GLY H H 1 7.531 0.020 . 1 . . . . . 38 GLY H . 27304 1 72 . 1 1 44 44 GLY N N 15 103.646 0.3 . 1 . . . . . 38 GLY N . 27304 1 73 . 1 1 45 45 GLY H H 1 8.194 0.020 . 1 . . . . . 39 GLY H . 27304 1 74 . 1 1 45 45 GLY N N 15 109.510 0.3 . 1 . . . . . 39 GLY N . 27304 1 75 . 1 1 46 46 ASP H H 1 6.964 0.020 . 1 . . . . . 40 ASP H . 27304 1 76 . 1 1 46 46 ASP N N 15 117.956 0.3 . 1 . . . . . 40 ASP N . 27304 1 77 . 1 1 47 47 SER H H 1 9.485 0.020 . 1 . . . . . 41 SER H . 27304 1 78 . 1 1 47 47 SER N N 15 114.767 0.3 . 1 . . . . . 41 SER N . 27304 1 79 . 1 1 48 48 GLN H H 1 7.957 0.020 . 1 . . . . . 42 GLN H . 27304 1 80 . 1 1 48 48 GLN N N 15 120.922 0.3 . 1 . . . . . 42 GLN N . 27304 1 81 . 1 1 49 49 LEU H H 1 9.031 0.020 . 1 . . . . . 43 LEU H . 27304 1 82 . 1 1 49 49 LEU N N 15 123.895 0.3 . 1 . . . . . 43 LEU N . 27304 1 83 . 1 1 50 50 GLY H H 1 8.979 0.020 . 1 . . . . . 44 GLY H . 27304 1 84 . 1 1 50 50 GLY N N 15 107.324 0.3 . 1 . . . . . 44 GLY N . 27304 1 85 . 1 1 51 51 LEU H H 1 8.483 0.020 . 1 . . . . . 45 LEU H . 27304 1 86 . 1 1 51 51 LEU N N 15 119.048 0.3 . 1 . . . . . 45 LEU N . 27304 1 87 . 1 1 52 52 ARG H H 1 8.704 0.020 . 1 . . . . . 46 ARG H . 27304 1 88 . 1 1 52 52 ARG N N 15 115.918 0.3 . 1 . . . . . 46 ARG N . 27304 1 89 . 1 1 55 55 ALA H H 1 7.360 0.020 . 1 . . . . . 49 ALA H . 27304 1 90 . 1 1 55 55 ALA N N 15 118.888 0.3 . 1 . . . . . 49 ALA N . 27304 1 91 . 1 1 56 56 GLN H H 1 8.015 0.020 . 1 . . . . . 50 GLN H . 27304 1 92 . 1 1 56 56 GLN N N 15 119.742 0.3 . 1 . . . . . 50 GLN N . 27304 1 93 . 1 1 57 57 LEU H H 1 9.125 0.020 . 1 . . . . . 51 LEU H . 27304 1 94 . 1 1 57 57 LEU N N 15 123.895 0.3 . 1 . . . . . 51 LEU N . 27304 1 95 . 1 1 58 58 ARG H H 1 7.844 0.020 . 1 . . . . . 52 ARG H . 27304 1 96 . 1 1 58 58 ARG N N 15 120.764 0.3 . 1 . . . . . 52 ARG N . 27304 1 97 . 1 1 59 59 GLU H H 1 8.585 0.020 . 1 . . . . . 53 GLU H . 27304 1 98 . 1 1 59 59 GLU N N 15 121.165 0.3 . 1 . . . . . 53 GLU N . 27304 1 99 . 1 1 60 60 ARG H H 1 8.364 0.020 . 1 . . . . . 54 ARG H . 27304 1 100 . 1 1 60 60 ARG N N 15 114.515 0.3 . 1 . . . . . 54 ARG N . 27304 1 101 . 1 1 61 61 HIS H H 1 7.769 0.020 . 1 . . . . . 55 HIS H . 27304 1 102 . 1 1 61 61 HIS N N 15 112.244 0.3 . 1 . . . . . 55 HIS N . 27304 1 103 . 1 1 62 62 GLY H H 1 7.980 0.020 . 1 . . . . . 56 GLY H . 27304 1 104 . 1 1 62 62 GLY N N 15 109.184 0.3 . 1 . . . . . 56 GLY N . 27304 1 105 . 1 1 63 63 VAL H H 1 6.648 0.020 . 1 . . . . . 57 VAL H . 27304 1 106 . 1 1 63 63 VAL N N 15 118.562 0.3 . 1 . . . . . 57 VAL N . 27304 1 107 . 1 1 64 64 ASP H H 1 8.944 0.020 . 1 . . . . . 58 ASP H . 27304 1 108 . 1 1 64 64 ASP N N 15 129.216 0.3 . 1 . . . . . 58 ASP N . 27304 1 109 . 1 1 65 65 LEU H H 1 8.738 0.020 . 1 . . . . . 59 LEU H . 27304 1 110 . 1 1 65 65 LEU N N 15 124.992 0.3 . 1 . . . . . 59 LEU N . 27304 1 111 . 1 1 67 67 LEU H H 1 8.469 0.020 . 1 . . . . . 61 LEU H . 27304 1 112 . 1 1 67 67 LEU N N 15 121.863 0.3 . 1 . . . . . 61 LEU N . 27304 1 113 . 1 1 68 68 ARG H H 1 8.683 0.020 . 1 . . . . . 62 ARG H . 27304 1 114 . 1 1 68 68 ARG N N 15 115.768 0.3 . 1 . . . . . 62 ARG N . 27304 1 115 . 1 1 69 69 CYS H H 1 7.928 0.020 . 1 . . . . . 63 CYS H . 27304 1 116 . 1 1 69 69 CYS N N 15 115.138 0.3 . 1 . . . . . 63 CYS N . 27304 1 117 . 1 1 70 70 LEU H H 1 7.609 0.020 . 1 . . . . . 64 LEU H . 27304 1 118 . 1 1 70 70 LEU N N 15 118.893 0.3 . 1 . . . . . 64 LEU N . 27304 1 119 . 1 1 71 71 TYR H H 1 7.065 0.020 . 1 . . . . . 65 TYR H . 27304 1 120 . 1 1 71 71 TYR N N 15 114.743 0.3 . 1 . . . . . 65 TYR N . 27304 1 121 . 1 1 72 72 GLU H H 1 7.747 0.020 . 1 . . . . . 66 GLU H . 27304 1 122 . 1 1 72 72 GLU N N 15 115.300 0.3 . 1 . . . . . 66 GLU N . 27304 1 123 . 1 1 73 73 ALA H H 1 7.508 0.020 . 1 . . . . . 67 ALA H . 27304 1 124 . 1 1 73 73 ALA N N 15 123.586 0.3 . 1 . . . . . 67 ALA N . 27304 1 125 . 1 1 75 75 THR H H 1 7.509 0.020 . 1 . . . . . 69 THR H . 27304 1 126 . 1 1 75 75 THR N N 15 109.183 0.3 . 1 . . . . . 69 THR N . 27304 1 127 . 1 1 76 76 VAL H H 1 9.877 0.020 . 1 . . . . . 70 VAL H . 27304 1 128 . 1 1 76 76 VAL N N 15 124.991 0.3 . 1 . . . . . 70 VAL N . 27304 1 129 . 1 1 77 77 ALA H H 1 8.687 0.020 . 1 . . . . . 71 ALA H . 27304 1 130 . 1 1 77 77 ALA N N 15 118.580 0.3 . 1 . . . . . 71 ALA N . 27304 1 131 . 1 1 78 78 ARG H H 1 8.088 0.020 . 1 . . . . . 72 ARG H . 27304 1 132 . 1 1 78 78 ARG N N 15 116.234 0.3 . 1 . . . . . 72 ARG N . 27304 1 133 . 1 1 79 79 LEU H H 1 9.626 0.020 . 1 . . . . . 73 LEU H . 27304 1 134 . 1 1 79 79 LEU N N 15 126.714 0.3 . 1 . . . . . 73 LEU N . 27304 1 135 . 1 1 80 80 ALA H H 1 8.611 0.020 . 1 . . . . . 74 ALA H . 27304 1 136 . 1 1 80 80 ALA N N 15 120.457 0.3 . 1 . . . . . 74 ALA N . 27304 1 137 . 1 1 81 81 GLU H H 1 7.135 0.020 . 1 . . . . . 75 GLU H . 27304 1 138 . 1 1 81 81 GLU N N 15 115.604 0.3 . 1 . . . . . 75 GLU N . 27304 1 139 . 1 1 82 82 THR H H 1 7.904 0.020 . 1 . . . . . 76 THR H . 27304 1 140 . 1 1 82 82 THR N N 15 117.793 0.3 . 1 . . . . . 76 THR N . 27304 1 141 . 1 1 83 83 ILE H H 1 8.115 0.020 . 1 . . . . . 77 ILE H . 27304 1 142 . 1 1 83 83 ILE N N 15 121.239 0.3 . 1 . . . . . 77 ILE N . 27304 1 143 . 1 1 84 84 VAL H H 1 7.937 0.020 . 1 . . . . . 78 VAL H . 27304 1 144 . 1 1 84 84 VAL N N 15 118.106 0.3 . 1 . . . . . 78 VAL N . 27304 1 145 . 1 1 85 85 ARG H H 1 7.882 0.020 . 1 . . . . . 79 ARG H . 27304 1 146 . 1 1 85 85 ARG N N 15 119.517 0.3 . 1 . . . . . 79 ARG N . 27304 1 147 . 1 1 86 86 LEU H H 1 7.976 0.020 . 1 . . . . . 80 LEU H . 27304 1 148 . 1 1 86 86 LEU N N 15 118.421 0.3 . 1 . . . . . 80 LEU N . 27304 1 149 . 1 1 87 87 ALA H H 1 7.719 0.020 . 1 . . . . . 81 ALA H . 27304 1 150 . 1 1 87 87 ALA N N 15 121.550 0.3 . 1 . . . . . 81 ALA N . 27304 1 151 . 1 1 88 88 ALA H H 1 7.776 0.020 . 1 . . . . . 82 ALA H . 27304 1 152 . 1 1 88 88 ALA N N 15 123.582 0.3 . 1 . . . . . 82 ALA N . 27304 1 153 . 1 1 90 90 ALA H H 1 8.551 0.020 . 1 . . . . . 84 ALA H . 27304 1 154 . 1 1 90 90 ALA N N 15 125.862 0.3 . 1 . . . . . 84 ALA N . 27304 1 155 . 1 1 92 92 SER H H 1 8.606 0.020 . 1 . . . . . 86 SER H . 27304 1 156 . 1 1 92 92 SER N N 15 116.633 0.3 . 1 . . . . . 86 SER N . 27304 1 157 . 1 1 93 93 GLY H H 1 8.535 0.020 . 1 . . . . . 87 GLY H . 27304 1 158 . 1 1 93 93 GLY N N 15 110.915 0.3 . 1 . . . . . 87 GLY N . 27304 1 159 . 1 1 94 94 ASP H H 1 8.267 0.020 . 1 . . . . . 88 ASP H . 27304 1 160 . 1 1 94 94 ASP N N 15 122.137 0.3 . 1 . . . . . 88 ASP N . 27304 1 161 . 1 1 95 95 GLN H H 1 8.466 0.020 . 1 . . . . . 89 GLN H . 27304 1 162 . 1 1 95 95 GLN N N 15 120.760 0.3 . 1 . . . . . 89 GLN N . 27304 1 163 . 1 1 96 96 ASP H H 1 8.372 0.020 . 1 . . . . . 90 ASP H . 27304 1 164 . 1 1 96 96 ASP N N 15 120.383 0.3 . 1 . . . . . 90 ASP N . 27304 1 165 . 1 1 97 97 ASP H H 1 8.376 0.020 . 1 . . . . . 91 ASP H . 27304 1 166 . 1 1 97 97 ASP N N 15 121.082 0.3 . 1 . . . . . 91 ASP N . 27304 1 167 . 1 1 98 98 ALA H H 1 8.357 0.020 . 1 . . . . . 92 ALA H . 27304 1 168 . 1 1 98 98 ALA N N 15 124.684 0.3 . 1 . . . . . 92 ALA N . 27304 1 169 . 1 1 99 99 SER H H 1 8.364 0.020 . 1 . . . . . 93 SER H . 27304 1 170 . 1 1 99 99 SER N N 15 115.292 0.3 . 1 . . . . . 93 SER N . 27304 1 171 . 1 1 100 100 GLU H H 1 8.411 0.020 . 1 . . . . . 94 GLU H . 27304 1 172 . 1 1 100 100 GLU N N 15 122.327 0.3 . 1 . . . . . 94 GLU N . 27304 1 173 . 1 1 101 101 TYR H H 1 8.169 0.020 . 1 . . . . . 95 TYR H . 27304 1 174 . 1 1 101 101 TYR N N 15 120.698 0.3 . 1 . . . . . 95 TYR N . 27304 1 175 . 1 1 102 102 GLU H H 1 8.268 0.020 . 1 . . . . . 96 GLU H . 27304 1 176 . 1 1 102 102 GLU N N 15 123.572 0.3 . 1 . . . . . 96 GLU N . 27304 1 177 . 1 1 103 103 GLU H H 1 8.534 0.020 . 1 . . . . . 97 GLU H . 27304 1 178 . 1 1 103 103 GLU N N 15 122.801 0.3 . 1 . . . . . 97 GLU N . 27304 1 179 . 1 1 104 104 GLY H H 1 8.584 0.020 . 1 . . . . . 98 GLY H . 27304 1 180 . 1 1 104 104 GLY N N 15 110.291 0.3 . 1 . . . . . 98 GLY N . 27304 1 181 . 1 1 105 105 VAL H H 1 7.820 0.020 . 1 . . . . . 99 VAL H . 27304 1 182 . 1 1 105 105 VAL N N 15 119.830 0.3 . 1 . . . . . 99 VAL N . 27304 1 183 . 1 1 106 106 ILE H H 1 8.415 0.020 . 1 . . . . . 100 ILE H . 27304 1 184 . 1 1 106 106 ILE N N 15 126.706 0.3 . 1 . . . . . 100 ILE N . 27304 1 185 . 1 1 107 107 ARG H H 1 8.122 0.020 . 1 . . . . . 101 ARG H . 27304 1 186 . 1 1 107 107 ARG N N 15 131.671 0.3 . 1 . . . . . 101 ARG N . 27304 1 stop_ save_