data_34012 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34012 _Entry.Title ; In situ atomic-resolution structure of the baseplate antenna complex in Chlorobaculum tepidum obtained combining solid-state NMR spectroscopy, cryo electron microscopy and polarization spectroscopy ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2016-06-20 _Entry.Accession_date 2016-06-20 _Entry.Last_release_date 2016-12-07 _Entry.Original_release_date 2016-12-07 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLID-STATE _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 'Entry_experimental_methods: ELECTRON MICROSCOPY; SOLID-STATE NMR.' _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 J. Nielsen J. T. . . 34012 2 N. Kulminskaya N. V. . . 34012 3 M. Bjerring M. . . . 34012 4 J. Linnanto J. M. . . 34012 5 M. Ratsep M. . . . 34012 6 M. Pedersen M. . . . 34012 7 P. Lambrev P. H. . . 34012 8 M. Dorogi M. . . . 34012 9 G. Garab G. . . . 34012 10 K. Thomsen K. . . . 34012 11 C. Jegerschold C. . . . 34012 12 N. Frigaard N. U. . . 34012 13 M. Lindahl M. . . . 34012 14 N. Nielsen N. C. . . 34012 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'bacteriochlorophyll binding protein' . 34012 'binds bacteriochlorophyll a' . 34012 'light-harvesting protein' . 34012 'oligomeric complex' . 34012 photosynthesis . 34012 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34012 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 163 34012 '15N chemical shifts' 44 34012 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 . . 2022-06-23 2016-06-20 update BMRB 'update entry citation' 34012 1 . . 2016-12-15 2016-06-20 original author 'original release' 34012 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID EMDB EMD-4033 . 34012 PDB 5LCB 'BMRB Entry Tracking System' 34012 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34012 _Citation.ID 1 _Citation.Name . _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 22685072 _Citation.DOI 10.1002/anie.201201160 _Citation.Full_citation . _Citation.Title ; In situ solid-state NMR spectroscopy of protein in heterogeneous membranes: the baseplate antenna complex of Chlorobaculum tepidum ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Angew. Chem. Int. Ed. Engl.' _Citation.Journal_name_full . _Citation.Journal_volume 51 _Citation.Journal_issue 28 _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 6891 _Citation.Page_last 6895 _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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 N. Kulminskaya N. V. . . 34012 1 2 M. Pedersen M. O. . . 34012 1 3 M. Bjerring M. . . . 34012 1 4 J. Underhaug J. . . . 34012 1 5 M. Miller M. . . . 34012 1 6 N. Frigaard N. U . . 34012 1 7 J. Nielsen J. T. . . 34012 1 8 N. Nielsen N. C . . 34012 1 stop_ save_ save_citation_2 _Citation.Sf_category citations _Citation.Sf_framecode citation_2 _Citation.Entry_ID 34012 _Citation.ID 2 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 27534696 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; In situ high-resolution structure of the baseplate antenna complex in Chlorobaculum tepidum ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nat. Commun.' _Citation.Journal_name_full . _Citation.Journal_volume 7 _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD 0353 _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 12454 _Citation.Page_last 12454 _Citation.Year 2016 _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 J. Nielsen J. T. . . 34012 2 2 N. Kulminskaya N. V. . . 34012 2 3 M. Bjerring M. . . . 34012 2 4 J. Linnanto J. M. . . 34012 2 5 M. Ratsep M. . . . 34012 2 6 M. Pedersen M. . . . 34012 2 7 P. Lambrev P. H. . . 34012 2 8 M. Dorogi M. . . . 34012 2 9 G. Garab G. . . . 34012 2 10 K. Thomsen K. . . . 34012 2 11 C. Jegerschold C. . . . 34012 2 12 N. Frigaard N. U. . . 34012 2 13 M. Lindahl M. . . . 34012 2 14 N. Nielsen N. C. . . 34012 2 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34012 _Assembly.ID 1 _Assembly.Name 'Bacteriochlorophyll c-binding protein' _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 'entity_1, 1' 1 $entity_1 A A yes . . . . . . 34012 1 2 'entity_1, 2' 1 $entity_1 B M yes . . . . . . 34012 1 3 'entity_1, 3' 1 $entity_1 C N yes . . . . . . 34012 1 4 'entity_1, 4' 1 $entity_1 D D yes . . . . . . 34012 1 5 'entity_1, 5' 1 $entity_1 E E yes . . . . . . 34012 1 6 'entity_1, 6' 1 $entity_1 F F yes . . . . . . 34012 1 7 'entity_1, 7' 1 $entity_1 G G yes . . . . . . 34012 1 8 'entity_1, 8' 1 $entity_1 H H yes . . . . . . 34012 1 9 'entity_1, 9' 1 $entity_1 I I yes . . . . . . 34012 1 10 'entity_1, 10' 1 $entity_1 J J yes . . . . . . 34012 1 11 'entity_1, 11' 1 $entity_1 K K yes . . . . . . 34012 1 12 'entity_1, 12' 1 $entity_1 L L yes . . . . . . 34012 1 13 'entity_1, 13' 1 $entity_1 M M yes . . . . . . 34012 1 14 'entity_1, 14' 1 $entity_1 N N yes . . . . . . 34012 1 15 'entity_2, 1' 2 $entity_BCL O A no . . . . . . 34012 1 16 'entity_2, 2' 2 $entity_BCL P B no . . . . . . 34012 1 17 'entity_2, 3' 2 $entity_BCL Q C no . . . . . . 34012 1 18 'entity_2, 4' 2 $entity_BCL R D no . . . . . . 34012 1 19 'entity_2, 5' 2 $entity_BCL S E no . . . . . . 34012 1 20 'entity_2, 6' 2 $entity_BCL T F no . . . . . . 34012 1 21 'entity_2, 7' 2 $entity_BCL U G no . . . . . . 34012 1 22 'entity_2, 8' 2 $entity_BCL V H no . . . . . . 34012 1 23 'entity_2, 9' 2 $entity_BCL W I no . . . . . . 34012 1 24 'entity_2, 10' 2 $entity_BCL X J no . . . . . . 34012 1 25 'entity_2, 11' 2 $entity_BCL Y K no . . . . . . 34012 1 26 'entity_2, 12' 2 $entity_BCL Z L no . . . . . . 34012 1 27 'entity_2, 13' 2 $entity_BCL AA M no . . . . . . 34012 1 28 'entity_2, 14' 2 $entity_BCL BA N no . . . . . . 34012 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34012 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A-N _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MSGGGVFTDILAAAGRIFEV MVEGHWETVGMLFDSLGKGT MRINRNAYGSMGGGSLRGS ; _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 no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 59 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 6160.034 _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 'BChl c-binding' na 34012 1 'Chlorosome protein A' na 34012 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 . 34012 1 2 . SER . 34012 1 3 . GLY . 34012 1 4 . GLY . 34012 1 5 . GLY . 34012 1 6 . VAL . 34012 1 7 . PHE . 34012 1 8 . THR . 34012 1 9 . ASP . 34012 1 10 . ILE . 34012 1 11 . LEU . 34012 1 12 . ALA . 34012 1 13 . ALA . 34012 1 14 . ALA . 34012 1 15 . GLY . 34012 1 16 . ARG . 34012 1 17 . ILE . 34012 1 18 . PHE . 34012 1 19 . GLU . 34012 1 20 . VAL . 34012 1 21 . MET . 34012 1 22 . VAL . 34012 1 23 . GLU . 34012 1 24 . GLY . 34012 1 25 . HIS . 34012 1 26 . TRP . 34012 1 27 . GLU . 34012 1 28 . THR . 34012 1 29 . VAL . 34012 1 30 . GLY . 34012 1 31 . MET . 34012 1 32 . LEU . 34012 1 33 . PHE . 34012 1 34 . ASP . 34012 1 35 . SER . 34012 1 36 . LEU . 34012 1 37 . GLY . 34012 1 38 . LYS . 34012 1 39 . GLY . 34012 1 40 . THR . 34012 1 41 . MET . 34012 1 42 . ARG . 34012 1 43 . ILE . 34012 1 44 . ASN . 34012 1 45 . ARG . 34012 1 46 . ASN . 34012 1 47 . ALA . 34012 1 48 . TYR . 34012 1 49 . GLY . 34012 1 50 . SER . 34012 1 51 . MET . 34012 1 52 . GLY . 34012 1 53 . GLY . 34012 1 54 . GLY . 34012 1 55 . SER . 34012 1 56 . LEU . 34012 1 57 . ARG . 34012 1 58 . GLY . 34012 1 59 . SER . 34012 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 34012 1 . SER 2 2 34012 1 . GLY 3 3 34012 1 . GLY 4 4 34012 1 . GLY 5 5 34012 1 . VAL 6 6 34012 1 . PHE 7 7 34012 1 . THR 8 8 34012 1 . ASP 9 9 34012 1 . ILE 10 10 34012 1 . LEU 11 11 34012 1 . ALA 12 12 34012 1 . ALA 13 13 34012 1 . ALA 14 14 34012 1 . GLY 15 15 34012 1 . ARG 16 16 34012 1 . ILE 17 17 34012 1 . PHE 18 18 34012 1 . GLU 19 19 34012 1 . VAL 20 20 34012 1 . MET 21 21 34012 1 . VAL 22 22 34012 1 . GLU 23 23 34012 1 . GLY 24 24 34012 1 . HIS 25 25 34012 1 . TRP 26 26 34012 1 . GLU 27 27 34012 1 . THR 28 28 34012 1 . VAL 29 29 34012 1 . GLY 30 30 34012 1 . MET 31 31 34012 1 . LEU 32 32 34012 1 . PHE 33 33 34012 1 . ASP 34 34 34012 1 . SER 35 35 34012 1 . LEU 36 36 34012 1 . GLY 37 37 34012 1 . LYS 38 38 34012 1 . GLY 39 39 34012 1 . THR 40 40 34012 1 . MET 41 41 34012 1 . ARG 42 42 34012 1 . ILE 43 43 34012 1 . ASN 44 44 34012 1 . ARG 45 45 34012 1 . ASN 46 46 34012 1 . ALA 47 47 34012 1 . TYR 48 48 34012 1 . GLY 49 49 34012 1 . SER 50 50 34012 1 . MET 51 51 34012 1 . GLY 52 52 34012 1 . GLY 53 53 34012 1 . GLY 54 54 34012 1 . SER 55 55 34012 1 . LEU 56 56 34012 1 . ARG 57 57 34012 1 . GLY 58 58 34012 1 . SER 59 59 34012 1 stop_ save_ save_entity_BCL _Entity.Sf_category entity _Entity.Sf_framecode entity_BCL _Entity.Entry_ID 34012 _Entity.ID 2 _Entity.BMRB_code BCL _Entity.Name entity_BCL _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 BCL _Entity.Nonpolymer_comp_label $chem_comp_BCL _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 911.504 _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 'BACTERIOCHLOROPHYLL A' BMRB 34012 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'BACTERIOCHLOROPHYLL A' BMRB 34012 2 BCL 'Three letter code' 34012 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 BCL $chem_comp_BCL 34012 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 34012 _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 $entity_1 . 194439 organism . 'Chlorobium tepidum (strain ATCC 49652 / DSM 12025 / NBRC 103806 / TLS)' 'green sulfur bacteria' . . Bacteria . Chlorobium tepidum . . . . . . . . . . . 'csmA, CT1942' . 34012 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 34012 _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 $entity_1 . 'recombinant technology' 'Chlorobaculum tepidum' . . 1097 Chlorobaculum tepidum . . . . . . . . . . 34012 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_BCL _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_BCL _Chem_comp.Entry_ID 34012 _Chem_comp.ID BCL _Chem_comp.Provenance PDB _Chem_comp.Name 'BACTERIOCHLOROPHYLL A' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code BCL _Chem_comp.PDB_code BCL _Chem_comp.Ambiguous_flag yes _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 BCL _Chem_comp.Number_atoms_all 140 _Chem_comp.Number_atoms_nh 66 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1/C55H75N4O6.Mg/c1-13-39-34(7)41-29-46-48(38(11)60)36(9)43(57-46)27-42-35(8)40(52(58-42)50-51(55(63)64-12)54(62)49-37(10)44(59-53(49)50)28-45(39)56-41)23-24-47(61)65-26-25-33(6)22-16-21-32(5)20-15-19-31(4)18-14-17-30(2)3;/h25,27-32,34-35,39-40,51H,13-24,26H2,1-12H3,(H-,56,57,58,59,60,62);/q-1;+2/p-1/b33-25+;/t31-,32-,34-,35+,39-,40+,51-;/m1./s1/fC55H74N4O6.Mg/q-2;m/b33-25+,41-29-,42-27-,43-27-,44-28-,45-28-,46-29-,52-50-;/rC55H74MgN4O6/c1-13-39-34(7)41-29-46-48(38(11)61)36(9)43-27-42-35(8)40(23-24-47(62)66-26-25-33(6)22-16-21-32(5)20-15-19-31(4)18-14-17-30(2)3)52-50-51(55(64)65-12)54(63)49-37(10)44-28-45(39)57(41)56(58(43)46,59(42)52)60(44)53(49)50/h25,27-32,34-35,39-40,51H,13-24,26H2,1-12H3/b33-25+/t31-,32-,34-,35+,39-,40+,51-/m1/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 yes _Chem_comp.Formula 'C55 H74 Mg N4 O6' _Chem_comp.Formula_weight 911.504 _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 Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 4BCL _Chem_comp.Processing_site RCSB _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 ; CCC1C(C2=CC3=C(C(=C4[N-]3[Mg+2]56[N]2=C1C=C7[N-]5C8=C(C(C(=O)C8=C7C)C(=O)OC)C9=[N]6C(=C4)C(C9CCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C)C)C)C(=O)C)C ; SMILES 'OpenEye OEToolkits' 1.5.0 34012 BCL ; CC[C@@H]1[C@H](C2=CC3=C(C(=C4[N-]3[Mg@+2]56[N]2=C1C=C7[N-]5C8=C([C@H](C(=O)C8=C7C)C(=O)OC)C9=[N]6C(=C4)[C@H]([C@@H]9CCC(=O)OC\C=C(/C)\CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C)C)C(=O)C)C ; SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 34012 BCL DSJXIQQMORJERS-RUUWGSCADZ InChIKey InChI 1.02b 34012 BCL ; InChI=1/C55H75N4O6.Mg/c1-13-39-34(7)41-29-46-48(38(11)60)36(9)43(57-46)27-42-35(8)40(52(58-42)50-51(55(63)64-12)54(62)49-37(10)44(59-53(49)50)28-45(39)56-41)23-24-47(61)65-26-25-33(6)22-16-21-32(5)20-15-19-31(4)18-14-17-30(2)3;/h25,27-32,34-35,39-40,51H,13-24,26H2,1-12H3,(H-,56,57,58,59,60,62);/q-1;+2/p-1/b33-25+;/t31-,32-,34-,35+,39-,40+,51-;/m1./s1/fC55H74N4O6.Mg/q-2;m/b33-25+,41-29-,42-27-,43-27-,44-28-,45-28-,46-29-,52-50-;/rC55H74MgN4O6/c1-13-39-34(7)41-29-46-48(38(11)61)36(9)43-27-42-35(8)40(23-24-47(62)66-26-25-33(6)22-16-21-32(5)20-15-19-31(4)18-14-17-30(2)3)52-50-51(55(64)65-12)54(63)49-37(10)44-28-45(39)57(41)56(58(43)46,59(42)52)60(44)53(49)50/h25,27-32,34-35,39-40,51H,13-24,26H2,1-12H3/b33-25+/t31-,32-,34-,35+,39-,40+,51-/m1/s1 ; InChI InChI 1.02b 34012 BCL ; [Mg++]|1|2|3|[n-]4c5C=C6N|1=C([C@@H](CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]6C)C7=c8[n-]|2c(=CC9=N|3C(=Cc4c(C(C)=O)c5C)[C@H](C)[C@H]9CC)c(C)c8C(=O)[C@@H]7C(=O)OC ; SMILES_CANONICAL CACTVS 3.341 34012 BCL ; [Mg++]|1|2|3|[n-]4c5C=C6N|1=C([CH](CCC(=O)OCC=C(C)CCC[CH](C)CCC[CH](C)CCCC(C)C)[CH]6C)C7=c8[n-]|2c(=CC9=N|3C(=Cc4c(C(C)=O)c5C)[CH](C)[CH]9CC)c(C)c8C(=O)[CH]7C(=O)OC ; SMILES CACTVS 3.341 34012 BCL 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 MG MG MG MG . MG . . N 2 . . . 0 no no . . . . 41.707 . 47.680 . 22.121 . 41.707 47.680 22.121 1 . 34012 BCL CHA CHA CHA CHA . C . . N 0 . . . 1 no no . . . . 38.575 . 48.897 . 22.425 . 38.575 48.897 22.425 2 . 34012 BCL CHB CHB CHB CHB . C . . N 0 . . . 1 no no . . . . 42.547 . 50.559 . 20.576 . 42.547 50.559 20.576 3 . 34012 BCL CHC CHC CHC CHC . C . . N 0 . . . 1 no no . . . . 44.968 . 47.023 . 22.877 . 44.968 47.023 22.877 4 . 34012 BCL CHD CHD CHD CHD . C . . N 0 . . . 1 no no . . . . 40.832 . 45.174 . 24.432 . 40.832 45.174 24.432 5 . 34012 BCL NA NA NA NA . N . . N 0 . . . 1 no no . . . . 40.684 . 49.374 . 21.459 . 40.684 49.374 21.459 6 . 34012 BCL C1A C1A C1A C1A . C . . N 0 . . . 1 no no . . . . 39.344 . 49.683 . 21.640 . 39.344 49.683 21.640 7 . 34012 BCL C2A C2A C2A C2A . C . . S 0 . . . 1 no no . . . . 38.995 . 51.096 . 21.157 . 38.995 51.096 21.157 8 . 34012 BCL C3A C3A C3A C3A . C . . S 0 . . . 1 no no . . . . 40.214 . 51.397 . 20.201 . 40.214 51.397 20.201 9 . 34012 BCL C4A C4A C4A C4A . C . . N 0 . . . 1 no no . . . . 41.197 . 50.400 . 20.779 . 41.197 50.400 20.779 10 . 34012 BCL CMA CMA CMA CMA . C . . N 0 . . . 1 no no . . . . 39.891 . 50.869 . 18.799 . 39.891 50.869 18.799 11 . 34012 BCL CAA CAA CAA CAA . C . . N 0 . . . 1 no no . . . . 38.821 . 52.038 . 22.331 . 38.821 52.038 22.331 12 . 34012 BCL CBA CBA CBA CBA . C . . N 0 . . . 1 no no . . . . 40.075 . 52.291 . 23.124 . 40.075 52.291 23.124 13 . 34012 BCL CGA CGA CGA CGA . C . . N 0 . . . 1 no no . . . . 39.808 . 53.348 . 24.186 . 39.808 53.348 24.186 14 . 34012 BCL O1A O1A O1A O1A . O . . N 0 . . . 1 no no . . . . 38.921 . 54.061 . 24.226 . 38.921 54.061 24.226 15 . 34012 BCL O2A O2A O2A O2A . O . . N 0 . . . 1 no no . . . . 40.689 . 53.503 . 25.048 . 40.689 53.503 25.048 16 . 34012 BCL NB NB NB NB . N . . N -1 . . . 1 yes no . . . . 43.434 . 48.539 . 21.744 . 43.434 48.539 21.744 17 . 34012 BCL C1B C1B C1B C1B . C . . N 0 . . . 1 yes no . . . . 43.563 . 49.733 . 21.089 . 43.563 49.733 21.089 18 . 34012 BCL C2B C2B C2B C2B . C . . N 0 . . . 1 yes no . . . . 44.903 . 50.042 . 21.015 . 44.903 50.042 21.015 19 . 34012 BCL C3B C3B C3B C3B . C . . N 0 . . . 1 yes no . . . . 45.602 . 49.064 . 21.609 . 45.602 49.064 21.609 20 . 34012 BCL C4B C4B C4B C4B . C . . N 0 . . . 1 yes no . . . . 44.681 . 48.126 . 22.137 . 44.681 48.126 22.137 21 . 34012 BCL CMB CMB CMB CMB . C . . N 0 . . . 1 no no . . . . 45.415 . 51.190 . 20.192 . 45.415 51.190 20.192 22 . 34012 BCL CAB CAB CAB CAB . C . . N 0 . . . 1 no no . . . . 47.100 . 49.137 . 21.895 . 47.100 49.137 21.895 23 . 34012 BCL OBB OBB OBB OBB . O . . N 0 . . . 1 no no . . . . 47.641 . 48.355 . 22.585 . 47.641 48.355 22.585 24 . 34012 BCL CBB CBB CBB CBB . C . . N 0 . . . 1 no no . . . . 48.031 . 50.021 . 21.111 . 48.031 50.021 21.111 25 . 34012 BCL NC NC NC NC . N . . N 0 . . . 1 no no . . . . 42.646 . 46.268 . 23.293 . 42.646 46.268 23.293 26 . 34012 BCL C1C C1C C1C C1C . C . . N 0 . . . 1 no no . . . . 43.992 . 46.205 . 23.465 . 43.992 46.205 23.465 27 . 34012 BCL C2C C2C C2C C2C . C . . R 0 . . . 1 no no . . . . 44.410 . 45.044 . 24.336 . 44.410 45.044 24.336 28 . 34012 BCL C3C C3C C3C C3C . C . . R 0 . . . 1 no no . . . . 43.166 . 44.254 . 24.546 . 43.166 44.254 24.546 29 . 34012 BCL C4C C4C C4C C4C . C . . N 0 . . . 1 no no . . . . 42.149 . 45.334 . 24.158 . 42.149 45.334 24.158 30 . 34012 BCL CMC CMC CMC CMC . C . . N 0 . . . 1 no no . . . . 45.287 . 44.103 . 23.541 . 45.287 44.103 23.541 31 . 34012 BCL CAC CAC CAC CAC . C . . N 0 . . . 1 no no . . . . 43.178 . 44.010 . 26.059 . 43.178 44.010 26.059 32 . 34012 BCL CBC CBC CBC CBC . C . . N 0 . . . 1 no no . . . . 42.917 . 45.263 . 26.909 . 42.917 45.263 26.909 33 . 34012 BCL ND ND ND ND . N . . N -1 . . . 1 yes no . . . . 40.166 . 47.108 . 23.164 . 40.166 47.108 23.164 34 . 34012 BCL C1D C1D C1D C1D . C . . N 0 . . . 1 yes no . . . . 39.876 . 46.122 . 24.089 . 39.876 46.122 24.089 35 . 34012 BCL C2D C2D C2D C2D . C . . N 0 . . . 1 yes no . . . . 38.509 . 46.010 . 24.394 . 38.509 46.010 24.394 36 . 34012 BCL C3D C3D C3D C3D . C . . N 0 . . . 1 yes no . . . . 37.978 . 47.011 . 23.690 . 37.978 47.011 23.690 37 . 34012 BCL C4D C4D C4D C4D . C . . N 0 . . . 1 yes no . . . . 38.992 . 47.684 . 23.013 . 38.992 47.684 23.013 38 . 34012 BCL CMD CMD CMD CMD . C . . N 0 . . . 1 no no . . . . 37.802 . 44.889 . 25.099 . 37.802 44.889 25.099 39 . 34012 BCL CAD CAD CAD CAD . C . . N 0 . . . 1 no no . . . . 36.731 . 47.838 . 23.628 . 36.731 47.838 23.628 40 . 34012 BCL OBD OBD OBD OBD . O . . N 0 . . . 1 no no . . . . 35.496 . 47.526 . 23.900 . 35.496 47.526 23.900 41 . 34012 BCL CBD CBD CBD CBD . C . . R 0 . . . 1 no no . . . . 37.099 . 49.129 . 22.796 . 37.099 49.129 22.796 42 . 34012 BCL CGD CGD CGD CGD . C . . N 0 . . . 1 no no . . . . 36.223 . 49.030 . 21.522 . 36.223 49.030 21.522 43 . 34012 BCL O1D O1D O1D O1D . O . . N 0 . . . 1 no no . . . . 35.972 . 48.085 . 21.001 . 35.972 48.085 21.001 44 . 34012 BCL O2D O2D O2D O2D . O . . N 0 . . . 1 no no . . . . 35.881 . 50.068 . 20.906 . 35.881 50.068 20.906 45 . 34012 BCL CED CED CED CED . C . . N 0 . . . 1 no no . . . . 35.647 . 49.778 . 19.424 . 35.647 49.778 19.424 46 . 34012 BCL C1 C1 C1 C1 . C . . N 0 . . . 1 no no . . . . 40.458 . 54.391 . 26.198 . 40.458 54.391 26.198 47 . 34012 BCL C2 C2 C2 C2 . C . . N 0 . . . 1 no no . . . . 40.550 . 53.651 . 27.525 . 40.550 53.651 27.525 48 . 34012 BCL C3 C3 C3 C3 . C . . N 0 . . . 1 no no . . . . 41.638 . 53.614 . 28.270 . 41.638 53.614 28.270 49 . 34012 BCL C4 C4 C4 C4 . C . . N 0 . . . 1 no no . . . . 42.917 . 54.259 . 27.830 . 42.917 54.259 27.830 50 . 34012 BCL C5 C5 C5 C5 . C . . N 0 . . . 1 no no . . . . 41.720 . 52.859 . 29.618 . 41.720 52.859 29.618 51 . 34012 BCL C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . 41.016 . 51.487 . 29.492 . 41.016 51.487 29.492 52 . 34012 BCL C7 C7 C7 C7 . C . . N 0 . . . 1 no no . . . . 40.742 . 51.034 . 30.929 . 40.742 51.034 30.929 53 . 34012 BCL C8 C8 C8 C8 . C . . R 0 . . . 1 no no . . . . 40.642 . 49.541 . 31.084 . 40.642 49.541 31.084 54 . 34012 BCL C9 C9 C9 C9 . C . . N 0 . . . 1 no no . . . . 41.139 . 48.768 . 29.863 . 41.139 48.768 29.863 55 . 34012 BCL C10 C10 C10 C10 . C . . N 0 . . . 1 no no . . . . 39.177 . 49.291 . 31.263 . 39.177 49.291 31.263 56 . 34012 BCL C11 C11 C11 C11 . C . . N 0 . . . 1 no no . . . . 38.978 . 49.007 . 32.703 . 38.978 49.007 32.703 57 . 34012 BCL C12 C12 C12 C12 . C . . N 0 . . . 1 no no . . . . 37.477 . 49.127 . 32.881 . 37.477 49.127 32.881 58 . 34012 BCL C13 C13 C13 C13 . C . . R 0 . . . 1 no no . . . . 37.203 . 49.277 . 34.381 . 37.203 49.277 34.381 59 . 34012 BCL C14 C14 C14 C14 . C . . N 0 . . . 1 no no . . . . 37.582 . 47.952 . 35.048 . 37.582 47.952 35.048 60 . 34012 BCL C15 C15 C15 C15 . C . . N 0 . . . 1 no no . . . . 35.746 . 49.588 . 34.636 . 35.746 49.588 34.636 61 . 34012 BCL C16 C16 C16 C16 . C . . N 0 . . . 1 no no . . . . 35.513 . 50.923 . 33.995 . 35.513 50.923 33.995 62 . 34012 BCL C17 C17 C17 C17 . C . . N 0 . . . 1 no no . . . . 34.173 . 51.431 . 34.475 . 34.173 51.431 34.475 63 . 34012 BCL C18 C18 C18 C18 . C . . N 0 . . . 1 no no . . . . 34.070 . 52.954 . 34.420 . 34.070 52.954 34.420 64 . 34012 BCL C19 C19 C19 C19 . C . . N 0 . . . 1 no no . . . . 33.035 . 53.320 . 35.451 . 33.035 53.320 35.451 65 . 34012 BCL C20 C20 C20 C20 . C . . N 0 . . . 1 no no . . . . 33.515 . 53.424 . 33.060 . 33.515 53.424 33.060 66 . 34012 BCL HHB HHB HHB HHB . H . . N 0 . . . 1 no no . . . . 42.856 . 51.395 . 19.966 . 42.856 51.395 19.966 67 . 34012 BCL HHC HHC HHC HHC . H . . N 0 . . . 1 no no . . . . 46.006 . 46.761 . 23.020 . 46.006 46.762 23.021 68 . 34012 BCL HHD HHD HHD HHD . H . . N 0 . . . 1 no no . . . . 40.513 . 44.274 . 24.937 . 40.513 44.274 24.937 69 . 34012 BCL H2A H2A H2A H2A . H . . N 0 . . . 1 no no . . . . 38.035 . 51.214 . 20.632 . 38.035 51.214 20.632 70 . 34012 BCL H3A H3A H3A H3A . H . . N 0 . . . 1 no no . . . . 40.510 . 52.454 . 20.137 . 40.510 52.454 20.137 71 . 34012 BCL HMA1 HMA1 HMA1 HMA1 . H . . N 0 . . . 0 no no . . . . 39.814 . 51.713 . 18.098 . 39.814 51.713 18.098 72 . 34012 BCL HMA2 HMA2 HMA2 HMA2 . H . . N 0 . . . 0 no no . . . . 40.692 . 50.191 . 18.469 . 40.692 50.191 18.469 73 . 34012 BCL HMA3 HMA3 HMA3 HMA3 . H . . N 0 . . . 0 no no . . . . 38.936 . 50.324 . 18.824 . 38.936 50.324 18.824 74 . 34012 BCL HAA1 HAA1 HAA1 HAA1 . H . . N 0 . . . 0 no no . . . . 38.472 . 53.004 . 21.938 . 38.472 53.004 21.938 75 . 34012 BCL HAA2 HAA2 HAA2 HAA2 . H . . N 0 . . . 0 no no . . . . 38.107 . 51.557 . 23.016 . 38.107 51.557 23.016 76 . 34012 BCL HBA1 HBA1 HBA1 HBA1 . H . . N 0 . . . 0 no no . . . . 40.394 . 51.357 . 23.611 . 40.394 51.357 23.611 77 . 34012 BCL HBA2 HBA2 HBA2 HBA2 . H . . N 0 . . . 0 no no . . . . 40.867 . 52.646 . 22.448 . 40.867 52.646 22.448 78 . 34012 BCL HMB1 HMB1 HMB1 HMB1 . H . . N 0 . . . 0 no no . . . . 45.540 . 52.075 . 20.834 . 45.540 52.075 20.834 79 . 34012 BCL HMB2 HMB2 HMB2 HMB2 . H . . N 0 . . . 0 no no . . . . 46.384 . 50.919 . 19.748 . 46.384 50.919 19.748 80 . 34012 BCL HMB3 HMB3 HMB3 HMB3 . H . . N 0 . . . 0 no no . . . . 44.695 . 51.417 . 19.392 . 44.695 51.417 19.392 81 . 34012 BCL HBB1 HBB1 HBB1 HBB1 . H . . N 0 . . . 0 no no . . . . 47.590 . 50.237 . 20.126 . 47.590 50.237 20.126 82 . 34012 BCL HBB2 HBB2 HBB2 HBB2 . H . . N 0 . . . 0 no no . . . . 48.188 . 50.963 . 21.657 . 48.188 50.963 21.657 83 . 34012 BCL HBB3 HBB3 HBB3 HBB3 . H . . N 0 . . . 0 no no . . . . 48.995 . 49.509 . 20.977 . 48.995 49.509 20.976 84 . 34012 BCL H2C H2C H2C H2C . H . . N 0 . . . 1 no no . . . . 44.913 . 45.407 . 25.244 . 44.913 45.407 25.244 85 . 34012 BCL H3C H3C H3C H3C . H . . N 0 . . . 1 no no . . . . 43.006 . 43.301 . 24.021 . 43.006 43.301 24.021 86 . 34012 BCL HMC1 HMC1 HMC1 HMC1 . H . . N 0 . . . 0 no no . . . . 45.500 . 44.544 . 22.556 . 45.500 44.544 22.556 87 . 34012 BCL HMC2 HMC2 HMC2 HMC2 . H . . N 0 . . . 0 no no . . . . 46.231 . 43.938 . 24.081 . 46.231 43.938 24.081 88 . 34012 BCL HMC3 HMC3 HMC3 HMC3 . H . . N 0 . . . 0 no no . . . . 44.768 . 43.142 . 23.408 . 44.768 43.143 23.408 89 . 34012 BCL HAC1 HAC1 HAC1 HAC1 . H . . N 0 . . . 0 no no . . . . 42.390 . 43.278 . 26.288 . 42.390 43.278 26.288 90 . 34012 BCL HAC2 HAC2 HAC2 HAC2 . H . . N 0 . . . 0 no no . . . . 44.189 . 43.661 . 26.314 . 44.189 43.661 26.314 91 . 34012 BCL HBC1 HBC1 HBC1 HBC1 . H . . N 0 . . . 0 no no . . . . 42.855 . 44.980 . 27.970 . 42.855 44.980 27.970 92 . 34012 BCL HBC2 HBC2 HBC2 HBC2 . H . . N 0 . . . 0 no no . . . . 43.740 . 45.979 . 26.768 . 43.740 45.979 26.768 93 . 34012 BCL HBC3 HBC3 HBC3 HBC3 . H . . N 0 . . . 0 no no . . . . 41.969 . 45.727 . 26.597 . 41.970 45.727 26.597 94 . 34012 BCL HMD1 HMD1 HMD1 HMD1 . H . . N 0 . . . 0 no no . . . . 37.629 . 44.063 . 24.394 . 37.629 44.063 24.394 95 . 34012 BCL HMD2 HMD2 HMD2 HMD2 . H . . N 0 . . . 0 no no . . . . 38.422 . 44.533 . 25.935 . 38.422 44.533 25.935 96 . 34012 BCL HMD3 HMD3 HMD3 HMD3 . H . . N 0 . . . 0 no no . . . . 36.837 . 45.250 . 25.485 . 36.837 45.250 25.485 97 . 34012 BCL HBD HBD HBD HBD . H . . N 0 . . . 1 no no . . . . 36.949 . 50.096 . 23.299 . 36.949 50.096 23.299 98 . 34012 BCL HED1 HED1 HED1 HED1 . H . . N 0 . . . 0 no no . . . . 35.591 . 50.726 . 18.869 . 35.591 50.726 18.869 99 . 34012 BCL HED2 HED2 HED2 HED2 . H . . N 0 . . . 0 no no . . . . 36.478 . 49.173 . 19.033 . 36.479 49.173 19.033 100 . 34012 BCL HED3 HED3 HED3 HED3 . H . . N 0 . . . 0 no no . . . . 34.703 . 49.226 . 19.303 . 34.703 49.226 19.303 101 . 34012 BCL H11 H11 H11 H11 . H . . N 0 . . . 1 no no . . . . 41.220 . 55.185 . 26.186 . 41.220 55.185 26.186 102 . 34012 BCL H12 H12 H12 H12 . H . . N 0 . . . 1 no no . . . . 39.442 . 54.802 . 26.109 . 39.442 54.802 26.109 103 . 34012 BCL H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . 39.674 . 53.126 . 27.877 . 39.674 53.126 27.877 104 . 34012 BCL H41 H41 H41 H41 . H . . N 0 . . . 1 no no . . . . 42.893 . 54.417 . 26.742 . 42.893 54.417 26.742 105 . 34012 BCL H42 H42 H42 H42 . H . . N 0 . . . 1 no no . . . . 43.033 . 55.227 . 28.339 . 43.033 55.228 28.338 106 . 34012 BCL H43 H43 H43 H43 . H . . N 0 . . . 1 no no . . . . 43.764 . 53.606 . 28.087 . 43.764 53.606 28.087 107 . 34012 BCL H51 H51 H51 H51 . H . . N 0 . . . 1 no no . . . . 42.776 . 52.704 . 29.886 . 42.776 52.704 29.886 108 . 34012 BCL H52 H52 H52 H52 . H . . N 0 . . . 1 no no . . . . 41.223 . 53.453 . 30.399 . 41.223 53.453 30.399 109 . 34012 BCL H61 H61 H61 H61 . H . . N 0 . . . 1 no no . . . . 40.078 . 51.580 . 28.926 . 40.077 51.580 28.926 110 . 34012 BCL H62 H62 H62 H62 . H . . N 0 . . . 1 no no . . . . 41.637 . 50.760 . 28.948 . 41.637 50.760 28.948 111 . 34012 BCL H71 H71 H71 H71 . H . . N 0 . . . 1 no no . . . . 41.569 . 51.388 . 31.562 . 41.569 51.388 31.562 112 . 34012 BCL H72 H72 H72 H72 . H . . N 0 . . . 1 no no . . . . 39.769 . 51.456 . 31.221 . 39.769 51.456 31.221 113 . 34012 BCL H8 H8 H8 H8 . H . . N 0 . . . 1 no no . . . . 41.269 . 49.199 . 31.920 . 41.270 49.199 31.920 114 . 34012 BCL H91 H91 H91 H91 . H . . N 0 . . . 1 no no . . . . 41.258 . 49.458 . 29.015 . 41.258 49.458 29.015 115 . 34012 BCL H92 H92 H92 H92 . H . . N 0 . . . 1 no no . . . . 42.108 . 48.301 . 30.094 . 42.108 48.301 30.094 116 . 34012 BCL H93 H93 H93 H93 . H . . N 0 . . . 1 no no . . . . 40.409 . 47.988 . 29.601 . 40.409 47.988 29.601 117 . 34012 BCL H101 H101 H101 H101 . H . . N 0 . . . 0 no no . . . . 38.595 . 50.173 . 30.959 . 38.595 50.173 30.959 118 . 34012 BCL H102 H102 H102 H102 . H . . N 0 . . . 0 no no . . . . 38.837 . 48.451 . 30.640 . 38.837 48.451 30.640 119 . 34012 BCL H111 H111 H111 H111 . H . . N 0 . . . 0 no no . . . . 39.337 . 48.002 . 32.970 . 39.337 48.002 32.970 120 . 34012 BCL H112 H112 H112 H112 . H . . N 0 . . . 0 no no . . . . 39.541 . 49.691 . 33.355 . 39.541 49.691 33.355 121 . 34012 BCL H121 H121 H121 H121 . H . . N 0 . . . 0 no no . . . . 37.100 . 50.006 . 32.337 . 37.100 50.006 32.337 122 . 34012 BCL H122 H122 H122 H122 . H . . N 0 . . . 0 no no . . . . 36.968 . 48.238 . 32.482 . 36.968 48.238 32.482 123 . 34012 BCL H13 H13 H13 H13 . H . . N 0 . . . 1 no no . . . . 37.793 . 50.109 . 34.792 . 37.793 50.109 34.792 124 . 34012 BCL H141 H141 H141 H141 . H . . N 0 . . . 0 no no . . . . 37.673 . 47.168 . 34.282 . 37.673 47.168 34.282 125 . 34012 BCL H142 H142 H142 H142 . H . . N 0 . . . 0 no no . . . . 38.543 . 48.067 . 35.571 . 38.543 48.067 35.571 126 . 34012 BCL H143 H143 H143 H143 . H . . N 0 . . . 0 no no . . . . 36.802 . 47.669 . 35.771 . 36.802 47.669 35.771 127 . 34012 BCL H151 H151 H151 H151 . H . . N 0 . . . 0 no no . . . . 35.096 . 48.820 . 34.192 . 35.096 48.820 34.192 128 . 34012 BCL H152 H152 H152 H152 . H . . N 0 . . . 0 no no . . . . 35.512 . 49.603 . 35.711 . 35.512 49.603 35.711 129 . 34012 BCL H161 H161 H161 H161 . H . . N 0 . . . 0 no no . . . . 36.309 . 51.625 . 34.283 . 36.309 51.625 34.283 130 . 34012 BCL H162 H162 H162 H162 . H . . N 0 . . . 0 no no . . . . 35.521 . 50.832 . 32.899 . 35.521 50.832 32.899 131 . 34012 BCL H171 H171 H171 H171 . H . . N 0 . . . 0 no no . . . . 33.389 . 51.005 . 33.832 . 33.389 51.005 33.832 132 . 34012 BCL H172 H172 H172 H172 . H . . N 0 . . . 0 no no . . . . 34.054 . 51.124 . 35.525 . 34.054 51.124 35.525 133 . 34012 BCL H18 H18 H18 H18 . H . . N 0 . . . 1 no no . . . . 35.059 . 53.408 . 34.583 . 35.059 53.408 34.583 134 . 34012 BCL H191 H191 H191 H191 . H . . N 0 . . . 0 no no . . . . 33.514 . 53.409 . 36.437 . 33.514 53.409 36.437 135 . 34012 BCL H192 H192 H192 H192 . H . . N 0 . . . 0 no no . . . . 32.572 . 54.280 . 35.180 . 32.572 54.280 35.180 136 . 34012 BCL H193 H193 H193 H193 . H . . N 0 . . . 0 no no . . . . 32.263 . 52.538 . 35.489 . 32.263 52.538 35.489 137 . 34012 BCL H201 H201 H201 H201 . H . . N 0 . . . 0 no no . . . . 32.423 . 53.536 . 33.128 . 32.423 53.536 33.128 138 . 34012 BCL H202 H202 H202 H202 . H . . N 0 . . . 0 no no . . . . 33.967 . 54.391 . 32.794 . 33.967 54.391 32.794 139 . 34012 BCL H203 H203 H203 H203 . H . . N 0 . . . 0 no no . . . . 33.760 . 52.680 . 32.288 . 33.760 52.680 32.288 140 . 34012 BCL 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 MG NA no N 1 . 34012 BCL 2 . SING MG NB no N 2 . 34012 BCL 3 . SING MG NC no N 3 . 34012 BCL 4 . SING MG ND no N 4 . 34012 BCL 5 . SING CHA C1A no N 5 . 34012 BCL 6 . DOUB CHA C4D no N 6 . 34012 BCL 7 . SING CHA CBD no N 7 . 34012 BCL 8 . DOUB CHB C4A no N 8 . 34012 BCL 9 . SING CHB C1B no N 9 . 34012 BCL 10 . SING CHB HHB no N 10 . 34012 BCL 11 . SING CHC C4B no N 11 . 34012 BCL 12 . DOUB CHC C1C no N 12 . 34012 BCL 13 . SING CHC HHC no N 13 . 34012 BCL 14 . SING CHD C4C no N 14 . 34012 BCL 15 . DOUB CHD C1D no N 15 . 34012 BCL 16 . SING CHD HHD no N 16 . 34012 BCL 17 . DOUB NA C1A no N 17 . 34012 BCL 18 . SING NA C4A no N 18 . 34012 BCL 19 . SING C1A C2A no N 19 . 34012 BCL 20 . SING C2A C3A no N 20 . 34012 BCL 21 . SING C2A CAA no N 21 . 34012 BCL 22 . SING C2A H2A no N 22 . 34012 BCL 23 . SING C3A C4A no N 23 . 34012 BCL 24 . SING C3A CMA no N 24 . 34012 BCL 25 . SING C3A H3A no N 25 . 34012 BCL 26 . SING CMA HMA1 no N 26 . 34012 BCL 27 . SING CMA HMA2 no N 27 . 34012 BCL 28 . SING CMA HMA3 no N 28 . 34012 BCL 29 . SING CAA CBA no N 29 . 34012 BCL 30 . SING CAA HAA1 no N 30 . 34012 BCL 31 . SING CAA HAA2 no N 31 . 34012 BCL 32 . SING CBA CGA no N 32 . 34012 BCL 33 . SING CBA HBA1 no N 33 . 34012 BCL 34 . SING CBA HBA2 no N 34 . 34012 BCL 35 . DOUB CGA O1A no N 35 . 34012 BCL 36 . SING CGA O2A no N 36 . 34012 BCL 37 . SING O2A C1 no N 37 . 34012 BCL 38 . SING NB C1B yes N 38 . 34012 BCL 39 . SING NB C4B yes N 39 . 34012 BCL 40 . DOUB C1B C2B yes N 40 . 34012 BCL 41 . SING C2B C3B yes N 41 . 34012 BCL 42 . SING C2B CMB no N 42 . 34012 BCL 43 . DOUB C3B C4B yes N 43 . 34012 BCL 44 . SING C3B CAB no N 44 . 34012 BCL 45 . SING CMB HMB1 no N 45 . 34012 BCL 46 . SING CMB HMB2 no N 46 . 34012 BCL 47 . SING CMB HMB3 no N 47 . 34012 BCL 48 . DOUB CAB OBB no N 48 . 34012 BCL 49 . SING CAB CBB no N 49 . 34012 BCL 50 . SING CBB HBB1 no N 50 . 34012 BCL 51 . SING CBB HBB2 no N 51 . 34012 BCL 52 . SING CBB HBB3 no N 52 . 34012 BCL 53 . SING NC C1C no N 53 . 34012 BCL 54 . DOUB NC C4C no N 54 . 34012 BCL 55 . SING C1C C2C no N 55 . 34012 BCL 56 . SING C2C C3C no N 56 . 34012 BCL 57 . SING C2C CMC no N 57 . 34012 BCL 58 . SING C2C H2C no N 58 . 34012 BCL 59 . SING C3C C4C no N 59 . 34012 BCL 60 . SING C3C CAC no N 60 . 34012 BCL 61 . SING C3C H3C no N 61 . 34012 BCL 62 . SING CMC HMC1 no N 62 . 34012 BCL 63 . SING CMC HMC2 no N 63 . 34012 BCL 64 . SING CMC HMC3 no N 64 . 34012 BCL 65 . SING CAC CBC no N 65 . 34012 BCL 66 . SING CAC HAC1 no N 66 . 34012 BCL 67 . SING CAC HAC2 no N 67 . 34012 BCL 68 . SING CBC HBC1 no N 68 . 34012 BCL 69 . SING CBC HBC2 no N 69 . 34012 BCL 70 . SING CBC HBC3 no N 70 . 34012 BCL 71 . SING ND C1D yes N 71 . 34012 BCL 72 . SING ND C4D yes N 72 . 34012 BCL 73 . SING C1D C2D yes N 73 . 34012 BCL 74 . DOUB C2D C3D yes N 74 . 34012 BCL 75 . SING C2D CMD no N 75 . 34012 BCL 76 . SING C3D C4D yes N 76 . 34012 BCL 77 . SING C3D CAD no N 77 . 34012 BCL 78 . SING CMD HMD1 no N 78 . 34012 BCL 79 . SING CMD HMD2 no N 79 . 34012 BCL 80 . SING CMD HMD3 no N 80 . 34012 BCL 81 . DOUB CAD OBD no N 81 . 34012 BCL 82 . SING CAD CBD no N 82 . 34012 BCL 83 . SING CBD CGD no N 83 . 34012 BCL 84 . SING CBD HBD no N 84 . 34012 BCL 85 . DOUB CGD O1D no N 85 . 34012 BCL 86 . SING CGD O2D no N 86 . 34012 BCL 87 . SING O2D CED no N 87 . 34012 BCL 88 . SING CED HED1 no N 88 . 34012 BCL 89 . SING CED HED2 no N 89 . 34012 BCL 90 . SING CED HED3 no N 90 . 34012 BCL 91 . SING C1 C2 no N 91 . 34012 BCL 92 . SING C1 H11 no N 92 . 34012 BCL 93 . SING C1 H12 no N 93 . 34012 BCL 94 . DOUB C2 C3 no E 94 . 34012 BCL 95 . SING C2 H2 no N 95 . 34012 BCL 96 . SING C3 C4 no N 96 . 34012 BCL 97 . SING C3 C5 no N 97 . 34012 BCL 98 . SING C4 H41 no N 98 . 34012 BCL 99 . SING C4 H42 no N 99 . 34012 BCL 100 . SING C4 H43 no N 100 . 34012 BCL 101 . SING C5 C6 no N 101 . 34012 BCL 102 . SING C5 H51 no N 102 . 34012 BCL 103 . SING C5 H52 no N 103 . 34012 BCL 104 . SING C6 C7 no N 104 . 34012 BCL 105 . SING C6 H61 no N 105 . 34012 BCL 106 . SING C6 H62 no N 106 . 34012 BCL 107 . SING C7 C8 no N 107 . 34012 BCL 108 . SING C7 H71 no N 108 . 34012 BCL 109 . SING C7 H72 no N 109 . 34012 BCL 110 . SING C8 C9 no N 110 . 34012 BCL 111 . SING C8 C10 no N 111 . 34012 BCL 112 . SING C8 H8 no N 112 . 34012 BCL 113 . SING C9 H91 no N 113 . 34012 BCL 114 . SING C9 H92 no N 114 . 34012 BCL 115 . SING C9 H93 no N 115 . 34012 BCL 116 . SING C10 C11 no N 116 . 34012 BCL 117 . SING C10 H101 no N 117 . 34012 BCL 118 . SING C10 H102 no N 118 . 34012 BCL 119 . SING C11 C12 no N 119 . 34012 BCL 120 . SING C11 H111 no N 120 . 34012 BCL 121 . SING C11 H112 no N 121 . 34012 BCL 122 . SING C12 C13 no N 122 . 34012 BCL 123 . SING C12 H121 no N 123 . 34012 BCL 124 . SING C12 H122 no N 124 . 34012 BCL 125 . SING C13 C14 no N 125 . 34012 BCL 126 . SING C13 C15 no N 126 . 34012 BCL 127 . SING C13 H13 no N 127 . 34012 BCL 128 . SING C14 H141 no N 128 . 34012 BCL 129 . SING C14 H142 no N 129 . 34012 BCL 130 . SING C14 H143 no N 130 . 34012 BCL 131 . SING C15 C16 no N 131 . 34012 BCL 132 . SING C15 H151 no N 132 . 34012 BCL 133 . SING C15 H152 no N 133 . 34012 BCL 134 . SING C16 C17 no N 134 . 34012 BCL 135 . SING C16 H161 no N 135 . 34012 BCL 136 . SING C16 H162 no N 136 . 34012 BCL 137 . SING C17 C18 no N 137 . 34012 BCL 138 . SING C17 H171 no N 138 . 34012 BCL 139 . SING C17 H172 no N 139 . 34012 BCL 140 . SING C18 C19 no N 140 . 34012 BCL 141 . SING C18 C20 no N 141 . 34012 BCL 142 . SING C18 H18 no N 142 . 34012 BCL 143 . SING C19 H191 no N 143 . 34012 BCL 144 . SING C19 H192 no N 144 . 34012 BCL 145 . SING C19 H193 no N 145 . 34012 BCL 146 . SING C20 H201 no N 146 . 34012 BCL 147 . SING C20 H202 no N 147 . 34012 BCL 148 . SING C20 H203 no N 148 . 34012 BCL stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34012 _Sample.ID 1 _Sample.Name . _Sample.Type solid _Sample.Sub_type . _Sample.Details ; 10.0 % [U-13C; U-15N] CsmA, 10.0 % [U-13C; U-15N] BACTERIOCHLOROPHYLL A, 35.0 % [U-13C] Carotenoids, 35.0 % [U-13C] Lipids, 10.0 % n.a. Magnesium ion, solid state, lyophylized ; _Sample.Aggregate_sample_number . _Sample.Solvent_system 'solid state, lyophylized' _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 CsmA '[U-13C; U-15N]' . . 1 $entity_1 . . 10.0 . . % . . . . 34012 1 2 'BACTERIOCHLOROPHYLL A' '[U-13C; U-15N]' . . 2 $entity_BCL . . 10.0 . . % . . . . 34012 1 3 Carotenoids [U-13C] . . . . . . 35.0 . . % . . . . 34012 1 4 Lipids [U-13C] . . . . . . 35.0 . . % . . . . 34012 1 5 'Magnesium ion' n.a. . . . . . . 10.0 . . % . . . . 34012 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 34012 _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' 0.0 . M 34012 1 pH 7.0 . pH 34012 1 pressure 1 . atm 34012 1 temperature 280 . K 34012 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34012 _Software.ID 1 _Software.Type . _Software.Name 'X-PLOR NIH' _Software.Version 2.33 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Charles Schwieters, Marius Clore' . . 34012 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 34012 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34012 _Software.ID 2 _Software.Type . _Software.Name GASyCS _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Nielsen . . 34012 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 34012 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34012 _Software.ID 3 _Software.Type . _Software.Name SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 34012 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'peak picking' . 34012 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 34012 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details 'equipped with a standard 4 mm triple-resonance magic-angle-spinning (MAS) probe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AvanceII _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 34012 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name . _NMR_spectrometer.Details 'equipped with a standard 4 mm triple-resonance magic-angle-spinning (MAS) probe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AvanceII _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 34012 _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 NMR_spectrometer_1 Bruker AvanceII . 700 . . . 34012 1 2 NMR_spectrometer_2 Bruker AvanceII . 500 . . . 34012 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 34012 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 13C-13C DARR' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34012 1 2 '3D NCACX' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34012 1 3 '3D NCOCX' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34012 1 4 '3D CANCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34012 1 5 '3D CONCA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34012 1 6 '2D NCA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34012 1 7 '2D NCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34012 1 8 '2D 13C-13C DARR' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 34012 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 34012 _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 C 13 Alanine 'methyl carbons' . . . . ppm 20.5 external direct 0.251144953 . . . . . 34012 1 N 15 Alanine nitrogen . . . . ppm 41.4 external direct 0.251144953 . . . . . 34012 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 34012 _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 $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err 0.1 _Assigned_chem_shift_list.Chem_shift_15N_err 0.1 _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 13C-13C DARR' . . . 34012 1 2 '3D NCACX' . . . 34012 1 3 '3D NCOCX' . . . 34012 1 4 '3D CANCO' . . . 34012 1 5 '3D CONCA' . . . 34012 1 6 '2D NCA' . . . 34012 1 7 '2D NCO' . . . 34012 1 8 '2D 13C-13C DARR' . . . 34012 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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 6 6 VAL C C 13 178.868 0.10 . 1 . . . . . 6 VAL C . 34012 1 2 . 1 . 1 6 6 VAL CA C 13 64.132 0.15 . 1 . . . . . 6 VAL CA . 34012 1 3 . 1 . 1 6 6 VAL CB C 13 31.001 0.10 . 1 . . . . . 6 VAL CB . 34012 1 4 . 1 . 1 6 6 VAL CG1 C 13 22.184 0.10 . 1 . . . . . 6 VAL CG1 . 34012 1 5 . 1 . 1 6 6 VAL CG2 C 13 17.996 0.10 . 1 . . . . . 6 VAL CG2 . 34012 1 6 . 1 . 1 6 6 VAL N N 15 108.141 0.10 . 1 . . . . . 6 VAL N . 34012 1 7 . 1 . 1 7 7 PHE C C 13 177.446 0.10 . 1 . . . . . 7 PHE C . 34012 1 8 . 1 . 1 7 7 PHE CA C 13 61.284 0.10 . 1 . . . . . 7 PHE CA . 34012 1 9 . 1 . 1 7 7 PHE CB C 13 37.953 0.10 . 1 . . . . . 7 PHE CB . 34012 1 10 . 1 . 1 7 7 PHE N N 15 118.849 0.10 . 1 . . . . . 7 PHE N . 34012 1 11 . 1 . 1 8 8 THR C C 13 176.384 0.10 . 1 . . . . . 8 THR C . 34012 1 12 . 1 . 1 8 8 THR CA C 13 69.088 0.10 . 1 . . . . . 8 THR CA . 34012 1 13 . 1 . 1 8 8 THR CB C 13 66.936 0.10 . 1 . . . . . 8 THR CB . 34012 1 14 . 1 . 1 8 8 THR CG2 C 13 22.840 0.10 . 1 . . . . . 8 THR CG2 . 34012 1 15 . 1 . 1 8 8 THR N N 15 120.767 0.14 . 1 . . . . . 8 THR N . 34012 1 16 . 1 . 1 9 9 ASP C C 13 178.245 0.10 . 1 . . . . . 9 ASP C . 34012 1 17 . 1 . 1 9 9 ASP CA C 13 57.861 0.10 . 1 . . . . . 9 ASP CA . 34012 1 18 . 1 . 1 9 9 ASP CB C 13 40.528 0.10 . 1 . . . . . 9 ASP CB . 34012 1 19 . 1 . 1 9 9 ASP CG C 13 180.431 0.10 . 1 . . . . . 9 ASP CG . 34012 1 20 . 1 . 1 9 9 ASP N N 15 117.214 0.14 . 1 . . . . . 9 ASP N . 34012 1 21 . 1 . 1 10 10 ILE C C 13 175.879 0.10 . 1 . . . . . 10 ILE C . 34012 1 22 . 1 . 1 10 10 ILE CA C 13 65.029 0.13 . 1 . . . . . 10 ILE CA . 34012 1 23 . 1 . 1 10 10 ILE CB C 13 37.913 0.10 . 1 . . . . . 10 ILE CB . 34012 1 24 . 1 . 1 10 10 ILE CG1 C 13 31.204 0.10 . 1 . . . . . 10 ILE CG1 . 34012 1 25 . 1 . 1 10 10 ILE CG2 C 13 16.713 0.10 . 1 . . . . . 10 ILE CG2 . 34012 1 26 . 1 . 1 10 10 ILE N N 15 116.093 0.10 . 1 . . . . . 10 ILE N . 34012 1 27 . 1 . 1 11 11 LEU C C 13 178.461 0.10 . 1 . . . . . 11 LEU C . 34012 1 28 . 1 . 1 11 11 LEU CA C 13 57.926 0.11 . 1 . . . . . 11 LEU CA . 34012 1 29 . 1 . 1 11 11 LEU CB C 13 40.698 0.10 . 1 . . . . . 11 LEU CB . 34012 1 30 . 1 . 1 11 11 LEU CG C 13 27.981 0.10 . 1 . . . . . 11 LEU CG . 34012 1 31 . 1 . 1 11 11 LEU N N 15 122.933 0.12 . 1 . . . . . 11 LEU N . 34012 1 32 . 1 . 1 12 12 ALA C C 13 179.048 0.10 . 1 . . . . . 12 ALA C . 34012 1 33 . 1 . 1 12 12 ALA CA C 13 55.150 0.10 . 1 . . . . . 12 ALA CA . 34012 1 34 . 1 . 1 12 12 ALA CB C 13 18.077 0.10 . 1 . . . . . 12 ALA CB . 34012 1 35 . 1 . 1 12 12 ALA N N 15 120.145 0.10 . 1 . . . . . 12 ALA N . 34012 1 36 . 1 . 1 13 13 ALA C C 13 180.519 0.10 . 1 . . . . . 13 ALA C . 34012 1 37 . 1 . 1 13 13 ALA CA C 13 55.028 0.10 . 1 . . . . . 13 ALA CA . 34012 1 38 . 1 . 1 13 13 ALA CB C 13 16.975 0.10 . 1 . . . . . 13 ALA CB . 34012 1 39 . 1 . 1 13 13 ALA N N 15 117.927 0.10 . 1 . . . . . 13 ALA N . 34012 1 40 . 1 . 1 14 14 ALA C C 13 178.701 0.10 . 1 . . . . . 14 ALA C . 34012 1 41 . 1 . 1 14 14 ALA CA C 13 55.181 0.10 . 1 . . . . . 14 ALA CA . 34012 1 42 . 1 . 1 14 14 ALA CB C 13 17.490 0.10 . 1 . . . . . 14 ALA CB . 34012 1 43 . 1 . 1 14 14 ALA N N 15 120.192 0.10 . 1 . . . . . 14 ALA N . 34012 1 44 . 1 . 1 15 15 GLY C C 13 175.106 0.10 . 1 . . . . . 15 GLY C . 34012 1 45 . 1 . 1 15 15 GLY CA C 13 48.426 0.10 . 1 . . . . . 15 GLY CA . 34012 1 46 . 1 . 1 15 15 GLY N N 15 105.053 0.10 . 1 . . . . . 15 GLY N . 34012 1 47 . 1 . 1 16 16 ARG C C 13 178.468 0.10 . 1 . . . . . 16 ARG C . 34012 1 48 . 1 . 1 16 16 ARG CA C 13 58.133 0.10 . 1 . . . . . 16 ARG CA . 34012 1 49 . 1 . 1 16 16 ARG N N 15 119.830 0.10 . 1 . . . . . 16 ARG N . 34012 1 50 . 1 . 1 17 17 ILE C C 13 176.393 0.10 . 1 . . . . . 17 ILE C . 34012 1 51 . 1 . 1 17 17 ILE CA C 13 66.156 0.11 . 1 . . . . . 17 ILE CA . 34012 1 52 . 1 . 1 17 17 ILE CB C 13 37.764 0.10 . 1 . . . . . 17 ILE CB . 34012 1 53 . 1 . 1 17 17 ILE CG1 C 13 31.035 0.10 . 1 . . . . . 17 ILE CG1 . 34012 1 54 . 1 . 1 17 17 ILE CG2 C 13 17.777 0.10 . 1 . . . . . 17 ILE CG2 . 34012 1 55 . 1 . 1 17 17 ILE CD1 C 13 14.392 0.41 . 1 . . . . . 17 ILE CD1 . 34012 1 56 . 1 . 1 17 17 ILE N N 15 116.056 0.19 . 1 . . . . . 17 ILE N . 34012 1 57 . 1 . 1 18 18 PHE C C 13 175.952 0.10 . 1 . . . . . 18 PHE C . 34012 1 58 . 1 . 1 18 18 PHE CA C 13 61.480 0.10 . 1 . . . . . 18 PHE CA . 34012 1 59 . 1 . 1 18 18 PHE CB C 13 39.587 0.10 . 1 . . . . . 18 PHE CB . 34012 1 60 . 1 . 1 18 18 PHE CG C 13 138.661 0.10 . 1 . . . . . 18 PHE CG . 34012 1 61 . 1 . 1 18 18 PHE N N 15 115.964 0.10 . 1 . . . . . 18 PHE N . 34012 1 62 . 1 . 1 19 19 GLU C C 13 177.688 0.10 . 1 . . . . . 19 GLU C . 34012 1 63 . 1 . 1 19 19 GLU CA C 13 59.593 0.19 . 1 . . . . . 19 GLU CA . 34012 1 64 . 1 . 1 19 19 GLU CB C 13 30.153 0.10 . 1 . . . . . 19 GLU CB . 34012 1 65 . 1 . 1 19 19 GLU CG C 13 39.221 0.10 . 1 . . . . . 19 GLU CG . 34012 1 66 . 1 . 1 19 19 GLU CD C 13 182.415 0.10 . 1 . . . . . 19 GLU CD . 34012 1 67 . 1 . 1 19 19 GLU N N 15 114.769 0.11 . 1 . . . . . 19 GLU N . 34012 1 68 . 1 . 1 20 20 VAL C C 13 178.961 0.10 . 1 . . . . . 20 VAL C . 34012 1 69 . 1 . 1 20 20 VAL CA C 13 65.880 0.10 . 1 . . . . . 20 VAL CA . 34012 1 70 . 1 . 1 20 20 VAL CB C 13 31.147 0.10 . 1 . . . . . 20 VAL CB . 34012 1 71 . 1 . 1 20 20 VAL CG1 C 13 20.648 0.10 . 1 . . . . . 20 VAL CG1 . 34012 1 72 . 1 . 1 20 20 VAL CG2 C 13 20.648 0.10 . 1 . . . . . 20 VAL CG2 . 34012 1 73 . 1 . 1 20 20 VAL N N 15 114.993 0.20 . 1 . . . . . 20 VAL N . 34012 1 74 . 1 . 1 21 21 MET C C 13 179.035 0.10 . 1 . . . . . 21 MET C . 34012 1 75 . 1 . 1 21 21 MET CA C 13 55.858 0.10 . 1 . . . . . 21 MET CA . 34012 1 76 . 1 . 1 21 21 MET CB C 13 32.677 0.10 . 1 . . . . . 21 MET CB . 34012 1 77 . 1 . 1 21 21 MET CG C 13 31.018 0.10 . 1 . . . . . 21 MET CG . 34012 1 78 . 1 . 1 21 21 MET N N 15 113.219 0.10 . 1 . . . . . 21 MET N . 34012 1 79 . 1 . 1 22 22 VAL C C 13 175.782 0.10 . 1 . . . . . 22 VAL C . 34012 1 80 . 1 . 1 22 22 VAL CA C 13 66.882 0.10 . 1 . . . . . 22 VAL CA . 34012 1 81 . 1 . 1 22 22 VAL CB C 13 31.459 0.10 . 1 . . . . . 22 VAL CB . 34012 1 82 . 1 . 1 22 22 VAL N N 15 123.495 0.24 . 1 . . . . . 22 VAL N . 34012 1 83 . 1 . 1 23 23 GLU C C 13 179.611 0.10 . 1 . . . . . 23 GLU C . 34012 1 84 . 1 . 1 23 23 GLU CA C 13 59.389 0.10 . 1 . . . . . 23 GLU CA . 34012 1 85 . 1 . 1 23 23 GLU CB C 13 28.343 0.10 . 1 . . . . . 23 GLU CB . 34012 1 86 . 1 . 1 23 23 GLU CD C 13 181.920 0.10 . 1 . . . . . 23 GLU CD . 34012 1 87 . 1 . 1 23 23 GLU N N 15 119.179 0.15 . 1 . . . . . 23 GLU N . 34012 1 88 . 1 . 1 24 24 GLY C C 13 177.614 0.10 . 1 . . . . . 24 GLY C . 34012 1 89 . 1 . 1 24 24 GLY CA C 13 47.181 0.12 . 1 . . . . . 24 GLY CA . 34012 1 90 . 1 . 1 24 24 GLY N N 15 100.260 0.10 . 1 . . . . . 24 GLY N . 34012 1 91 . 1 . 1 25 25 HIS C C 13 176.307 0.10 . 1 . . . . . 25 HIS C . 34012 1 92 . 1 . 1 25 25 HIS CA C 13 60.684 0.10 . 1 . . . . . 25 HIS CA . 34012 1 93 . 1 . 1 25 25 HIS CB C 13 25.904 0.10 . 1 . . . . . 25 HIS CB . 34012 1 94 . 1 . 1 25 25 HIS CG C 13 127.217 0.10 . 1 . . . . . 25 HIS CG . 34012 1 95 . 1 . 1 25 25 HIS N N 15 119.096 0.10 . 1 . . . . . 25 HIS N . 34012 1 96 . 1 . 1 26 26 TRP C C 13 178.833 0.10 . 1 . . . . . 26 TRP C . 34012 1 97 . 1 . 1 26 26 TRP CA C 13 60.161 0.10 . 1 . . . . . 26 TRP CA . 34012 1 98 . 1 . 1 26 26 TRP CB C 13 29.972 0.10 . 1 . . . . . 26 TRP CB . 34012 1 99 . 1 . 1 26 26 TRP CG C 13 111.806 0.10 . 1 . . . . . 26 TRP CG . 34012 1 100 . 1 . 1 26 26 TRP N N 15 119.094 0.10 . 1 . . . . . 26 TRP N . 34012 1 101 . 1 . 1 27 27 GLU C C 13 178.951 0.10 . 1 . . . . . 27 GLU C . 34012 1 102 . 1 . 1 27 27 GLU CA C 13 59.368 0.10 . 1 . . . . . 27 GLU CA . 34012 1 103 . 1 . 1 27 27 GLU CB C 13 28.221 0.10 . 1 . . . . . 27 GLU CB . 34012 1 104 . 1 . 1 27 27 GLU CG C 13 32.764 0.10 . 1 . . . . . 27 GLU CG . 34012 1 105 . 1 . 1 27 27 GLU CD C 13 181.602 0.10 . 1 . . . . . 27 GLU CD . 34012 1 106 . 1 . 1 27 27 GLU N N 15 119.775 0.13 . 1 . . . . . 27 GLU N . 34012 1 107 . 1 . 1 28 28 THR C C 13 175.594 0.10 . 1 . . . . . 28 THR C . 34012 1 108 . 1 . 1 28 28 THR CA C 13 67.424 0.10 . 1 . . . . . 28 THR CA . 34012 1 109 . 1 . 1 28 28 THR CB C 13 66.844 0.10 . 1 . . . . . 28 THR CB . 34012 1 110 . 1 . 1 28 28 THR CG2 C 13 21.125 0.10 . 1 . . . . . 28 THR CG2 . 34012 1 111 . 1 . 1 28 28 THR N N 15 112.819 0.15 . 1 . . . . . 28 THR N . 34012 1 112 . 1 . 1 29 29 VAL C C 13 177.305 0.10 . 1 . . . . . 29 VAL C . 34012 1 113 . 1 . 1 29 29 VAL CA C 13 67.285 0.10 . 1 . . . . . 29 VAL CA . 34012 1 114 . 1 . 1 29 29 VAL CB C 13 30.882 0.10 . 1 . . . . . 29 VAL CB . 34012 1 115 . 1 . 1 29 29 VAL CG2 C 13 21.948 0.10 . 1 . . . . . 29 VAL CG2 . 34012 1 116 . 1 . 1 29 29 VAL N N 15 121.131 0.10 . 1 . . . . . 29 VAL N . 34012 1 117 . 1 . 1 30 30 GLY C C 13 175.543 0.25 . 1 . . . . . 30 GLY C . 34012 1 118 . 1 . 1 30 30 GLY CA C 13 48.191 0.10 . 1 . . . . . 30 GLY CA . 34012 1 119 . 1 . 1 30 30 GLY N N 15 105.755 0.10 . 1 . . . . . 30 GLY N . 34012 1 120 . 1 . 1 31 31 MET C C 13 178.775 0.10 . 1 . . . . . 31 MET C . 34012 1 121 . 1 . 1 31 31 MET CA C 13 59.836 0.10 . 1 . . . . . 31 MET CA . 34012 1 122 . 1 . 1 31 31 MET CB C 13 33.573 0.10 . 1 . . . . . 31 MET CB . 34012 1 123 . 1 . 1 31 31 MET CG C 13 31.481 0.10 . 1 . . . . . 31 MET CG . 34012 1 124 . 1 . 1 31 31 MET CE C 13 17.329 0.10 . 1 . . . . . 31 MET CE . 34012 1 125 . 1 . 1 31 31 MET N N 15 119.649 0.40 . 1 . . . . . 31 MET N . 34012 1 126 . 1 . 1 32 32 LEU C C 13 178.858 0.10 . 1 . . . . . 32 LEU C . 34012 1 127 . 1 . 1 32 32 LEU CA C 13 58.280 0.13 . 1 . . . . . 32 LEU CA . 34012 1 128 . 1 . 1 32 32 LEU CB C 13 39.398 0.10 . 1 . . . . . 32 LEU CB . 34012 1 129 . 1 . 1 32 32 LEU CG C 13 26.099 0.10 . 1 . . . . . 32 LEU CG . 34012 1 130 . 1 . 1 32 32 LEU CD1 C 13 25.696 0.10 . 1 . . . . . 32 LEU CD1 . 34012 1 131 . 1 . 1 32 32 LEU CD2 C 13 23.339 0.10 . 1 . . . . . 32 LEU CD2 . 34012 1 132 . 1 . 1 32 32 LEU N N 15 121.939 0.11 . 1 . . . . . 32 LEU N . 34012 1 133 . 1 . 1 33 33 PHE C C 13 179.026 0.10 . 1 . . . . . 33 PHE C . 34012 1 134 . 1 . 1 33 33 PHE CA C 13 60.287 0.10 . 1 . . . . . 33 PHE CA . 34012 1 135 . 1 . 1 33 33 PHE CB C 13 37.518 0.10 . 1 . . . . . 33 PHE CB . 34012 1 136 . 1 . 1 33 33 PHE N N 15 117.174 0.28 . 1 . . . . . 33 PHE N . 34012 1 137 . 1 . 1 34 34 ASP C C 13 178.928 0.10 . 1 . . . . . 34 ASP C . 34012 1 138 . 1 . 1 34 34 ASP CA C 13 57.800 0.10 . 1 . . . . . 34 ASP CA . 34012 1 139 . 1 . 1 34 34 ASP CB C 13 41.815 0.12 . 1 . . . . . 34 ASP CB . 34012 1 140 . 1 . 1 34 34 ASP CG C 13 179.837 0.10 . 1 . . . . . 34 ASP CG . 34012 1 141 . 1 . 1 34 34 ASP N N 15 117.894 0.10 . 1 . . . . . 34 ASP N . 34012 1 142 . 1 . 1 35 35 SER C C 13 175.342 0.10 . 1 . . . . . 35 SER C . 34012 1 143 . 1 . 1 35 35 SER CA C 13 63.051 0.10 . 1 . . . . . 35 SER CA . 34012 1 144 . 1 . 1 35 35 SER CB C 13 57.994 0.10 . 1 . . . . . 35 SER CB . 34012 1 145 . 1 . 1 35 35 SER N N 15 114.133 0.11 . 1 . . . . . 35 SER N . 34012 1 146 . 1 . 1 36 36 LEU C C 13 180.210 0.10 . 1 . . . . . 36 LEU C . 34012 1 147 . 1 . 1 36 36 LEU CA C 13 57.832 0.10 . 1 . . . . . 36 LEU CA . 34012 1 148 . 1 . 1 36 36 LEU CB C 13 40.363 0.10 . 1 . . . . . 36 LEU CB . 34012 1 149 . 1 . 1 36 36 LEU CG C 13 26.008 0.10 . 1 . . . . . 36 LEU CG . 34012 1 150 . 1 . 1 36 36 LEU CD1 C 13 23.790 0.10 . 1 . . . . . 36 LEU CD1 . 34012 1 151 . 1 . 1 36 36 LEU CD2 C 13 23.359 0.10 . 1 . . . . . 36 LEU CD2 . 34012 1 152 . 1 . 1 36 36 LEU N N 15 121.007 0.13 . 1 . . . . . 36 LEU N . 34012 1 153 . 1 . 1 37 37 GLY C C 13 174.858 0.10 . 1 . . . . . 37 GLY C . 34012 1 154 . 1 . 1 37 37 GLY CA C 13 49.043 0.10 . 1 . . . . . 37 GLY CA . 34012 1 155 . 1 . 1 37 37 GLY N N 15 108.724 0.10 . 1 . . . . . 37 GLY N . 34012 1 156 . 1 . 1 38 38 LYS CA C 13 59.793 0.10 . 1 . . . . . 38 LYS CA . 34012 1 157 . 1 . 1 38 38 LYS CB C 13 31.044 0.10 . 1 . . . . . 38 LYS CB . 34012 1 158 . 1 . 1 38 38 LYS CG C 13 25.517 0.10 . 1 . . . . . 38 LYS CG . 34012 1 159 . 1 . 1 38 38 LYS CE C 13 38.157 0.10 . 1 . . . . . 38 LYS CE . 34012 1 160 . 1 . 1 38 38 LYS N N 15 120.846 0.11 . 1 . . . . . 38 LYS N . 34012 1 161 . 1 . 1 39 39 GLY C C 13 176.209 0.10 . 1 . . . . . 39 GLY C . 34012 1 162 . 1 . 1 39 39 GLY CA C 13 47.389 0.10 . 1 . . . . . 39 GLY CA . 34012 1 163 . 1 . 1 39 39 GLY N N 15 105.913 0.10 . 1 . . . . . 39 GLY N . 34012 1 164 . 1 . 1 40 40 THR C C 13 175.089 0.10 . 1 . . . . . 40 THR C . 34012 1 165 . 1 . 1 40 40 THR CA C 13 67.885 0.10 . 1 . . . . . 40 THR CA . 34012 1 166 . 1 . 1 40 40 THR CB C 13 69.261 0.10 . 1 . . . . . 40 THR CB . 34012 1 167 . 1 . 1 40 40 THR CG2 C 13 22.942 0.10 . 1 . . . . . 40 THR CG2 . 34012 1 168 . 1 . 1 40 40 THR N N 15 116.608 0.26 . 1 . . . . . 40 THR N . 34012 1 169 . 1 . 1 41 41 MET C C 13 178.234 0.10 . 1 . . . . . 41 MET C . 34012 1 170 . 1 . 1 41 41 MET CA C 13 59.867 0.10 . 1 . . . . . 41 MET CA . 34012 1 171 . 1 . 1 41 41 MET CB C 13 33.806 0.10 . 1 . . . . . 41 MET CB . 34012 1 172 . 1 . 1 41 41 MET CG C 13 32.685 0.10 . 1 . . . . . 41 MET CG . 34012 1 173 . 1 . 1 41 41 MET CE C 13 18.009 0.10 . 1 . . . . . 41 MET CE . 34012 1 174 . 1 . 1 41 41 MET N N 15 117.349 0.10 . 1 . . . . . 41 MET N . 34012 1 175 . 1 . 1 43 43 ILE C C 13 176.943 0.10 . 1 . . . . . 43 ILE C . 34012 1 176 . 1 . 1 43 43 ILE CA C 13 66.236 0.10 . 1 . . . . . 43 ILE CA . 34012 1 177 . 1 . 1 43 43 ILE CB C 13 37.748 0.10 . 1 . . . . . 43 ILE CB . 34012 1 178 . 1 . 1 43 43 ILE CG1 C 13 30.529 0.10 . 1 . . . . . 43 ILE CG1 . 34012 1 179 . 1 . 1 43 43 ILE CG2 C 13 17.279 0.10 . 1 . . . . . 43 ILE CG2 . 34012 1 180 . 1 . 1 43 43 ILE CD1 C 13 11.787 0.10 . 1 . . . . . 43 ILE CD1 . 34012 1 181 . 1 . 1 43 43 ILE N N 15 117.873 0.10 . 1 . . . . . 43 ILE N . 34012 1 182 . 1 . 1 44 44 ASN C C 13 179.145 0.10 . 1 . . . . . 44 ASN C . 34012 1 183 . 1 . 1 44 44 ASN CA C 13 55.020 0.10 . 1 . . . . . 44 ASN CA . 34012 1 184 . 1 . 1 44 44 ASN CB C 13 37.665 0.10 . 1 . . . . . 44 ASN CB . 34012 1 185 . 1 . 1 44 44 ASN CG C 13 177.084 0.10 . 1 . . . . . 44 ASN CG . 34012 1 186 . 1 . 1 44 44 ASN N N 15 117.194 0.29 . 1 . . . . . 44 ASN N . 34012 1 187 . 1 . 1 46 46 ASN C C 13 176.183 0.10 . 1 . . . . . 46 ASN C . 34012 1 188 . 1 . 1 46 46 ASN CA C 13 54.713 0.10 . 1 . . . . . 46 ASN CA . 34012 1 189 . 1 . 1 46 46 ASN CG C 13 174.714 0.10 . 1 . . . . . 46 ASN CG . 34012 1 190 . 1 . 1 46 46 ASN N N 15 116.581 0.10 . 1 . . . . . 46 ASN N . 34012 1 191 . 1 . 1 47 47 ALA C C 13 177.487 0.10 . 1 . . . . . 47 ALA C . 34012 1 192 . 1 . 1 47 47 ALA CA C 13 53.350 0.10 . 1 . . . . . 47 ALA CA . 34012 1 193 . 1 . 1 47 47 ALA CB C 13 17.491 0.10 . 1 . . . . . 47 ALA CB . 34012 1 194 . 1 . 1 47 47 ALA N N 15 118.998 0.10 . 1 . . . . . 47 ALA N . 34012 1 195 . 1 . 1 48 48 TYR C C 13 177.219 0.10 . 1 . . . . . 48 TYR C . 34012 1 196 . 1 . 1 48 48 TYR CA C 13 56.926 0.10 . 1 . . . . . 48 TYR CA . 34012 1 197 . 1 . 1 48 48 TYR N N 15 112.041 0.10 . 1 . . . . . 48 TYR N . 34012 1 198 . 1 . 1 50 50 SER C C 13 179.158 0.10 . 1 . . . . . 50 SER C . 34012 1 199 . 1 . 1 50 50 SER CA C 13 58.254 0.10 . 1 . . . . . 50 SER CA . 34012 1 200 . 1 . 1 50 50 SER CB C 13 59.974 0.10 . 1 . . . . . 50 SER CB . 34012 1 201 . 1 . 1 50 50 SER N N 15 122.742 0.10 . 1 . . . . . 50 SER N . 34012 1 202 . 1 . 1 51 51 MET C C 13 177.098 0.10 . 1 . . . . . 51 MET C . 34012 1 203 . 1 . 1 51 51 MET CA C 13 54.932 0.10 . 1 . . . . . 51 MET CA . 34012 1 204 . 1 . 1 51 51 MET N N 15 117.071 0.10 . 1 . . . . . 51 MET N . 34012 1 205 . 1 . 1 52 52 GLY C C 13 178.596 0.10 . 1 . . . . . 52 GLY C . 34012 1 206 . 1 . 1 52 52 GLY CA C 13 48.262 0.10 . 1 . . . . . 52 GLY CA . 34012 1 207 . 1 . 1 52 52 GLY N N 15 104.744 0.10 . 1 . . . . . 52 GLY N . 34012 1 stop_ save_