data_16415 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16415 _Entry.Title ; 1H NMR and fluorescence studies of the complexation of DMPG by wheat non-specific lipid transfer protein. Global fold of the complex ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2009-07-23 _Entry.Accession_date 2009-07-23 _Entry.Last_release_date 2010-03-08 _Entry.Original_release_date 2010-03-08 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.13 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Patrick Sodano . . . 16415 2 Anita Caille . . . 16415 3 Denise Sy . . . 16415 4 Gregoire 'de Person' . . . 16415 5 Didier Marion . . . 16415 6 Marius Ptak . . . 16415 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID 'binding constants' 1 16415 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID 'binding constants' 12 16415 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2010-03-08 2009-07-23 original author . 16415 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 16415 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 9369197 _Citation.Full_citation . _Citation.Title '1H NMR and fluorescence studies of the complexation of DMPG by wheat non-specific lipid transfer protein. Global fold of the complex' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'FEBS Lett.' _Citation.Journal_name_full . _Citation.Journal_volume 1 _Citation.Journal_issue 416 _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 130 _Citation.Page_last 134 _Citation.Year 1997 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Patrick Sodano . . . 16415 1 2 Anita Caille . . . 16415 1 3 Denise Sy . . . 16415 1 4 Gregoire 'de Person' . . . 16415 1 5 Didier Marion . . . 16415 1 6 Marius Ptak . . . 16415 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16415 _Assembly.ID 1 _Assembly.Name 'ns-LTP-DMPG complex' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _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 ns-LTP 2 $ns-LTP A . yes native no no . . . 16415 1 2 DMPG 1 $DMPG A . yes native no no . . . 16415 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_DMPG _Entity.Sf_category entity _Entity.Sf_framecode DMPG _Entity.Entry_ID 16415 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name DMPG _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 no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID 1 _Entity.Nonpolymer_comp_label $chem_comp_LHG _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not reported' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 1,2-dimyristoylphosphatidylglycerol _Entity.DB_query_date . _Entity.DB_query_revised_last_date . save_ save_ns-LTP _Entity.Sf_category entity _Entity.Sf_framecode ns-LTP _Entity.Entry_ID 16415 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name ns-LTP _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 ; IDCGHVDSLVRPCLSYVQGG PGPSGQCCDGVKNLHNQARS QSDRQSACNCLKGIARGIHN LNEDNARSIPPKCGVNLPYT ISLNIDCSRV ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _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 . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not reported' _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 2065 . "phospholipid transfer protein" . . . . . 100.00 90 100.00 100.00 1.32e-56 . . . . 16415 2 2 no BMRB 4383 . "wheat non specific Lipid Transfer Protein" . . . . . 100.00 90 100.00 100.00 1.32e-56 . . . . 16415 2 3 no PDB 1BWO . "The Crystal Structure Of Wheat Non-Specific Transfer Protein Complexed With Two Molecules Of Phospholipid At 2.1 A Resolution" . . . . . 100.00 90 100.00 100.00 1.32e-56 . . . . 16415 2 4 no PDB 1CZ2 . "Solution Structure Of Wheat Ns-Ltp Complexed With Prostaglandin B2" . . . . . 98.89 90 100.00 100.00 6.18e-56 . . . . 16415 2 5 no PDB 1GH1 . "Nmr Structures Of Wheat Nonspecific Lipid Transfer Protein" . . . . . 100.00 90 100.00 100.00 1.32e-56 . . . . 16415 2 6 no EMBL CAA45210 . "lipid transfer protein, partial [Triticum turgidum subsp. durum]" . . . . . 100.00 113 100.00 100.00 7.37e-58 . . . . 16415 2 7 no EMBL CAH69187 . "type 1 non specific lipid transfer protein precursor [Triticum aestivum]" . . . . . 100.00 116 100.00 100.00 4.63e-58 . . . . 16415 2 8 no GB AAB22334 . "non-specific phospholipid transfer protein, nsPLTP [Tricum aestivum=wheat, var. Camp Remy, seeds, Peptide, 90 aa] [Triticum aes" . . . . . 100.00 90 100.00 100.00 1.32e-56 . . . . 16415 2 9 no GB AAN75627 . "lipid transfer protein 1 precursor [Triticum aestivum]" . . . . . 100.00 116 100.00 100.00 4.63e-58 . . . . 16415 2 10 no PIR S22528 . "lipid transfer protein precursor - durum wheat (fragment) [Triticum turgidum subsp. durum]" . . . . . 100.00 113 100.00 100.00 7.37e-58 . . . . 16415 2 11 no PRF 1814270A . "phospholipid transfer protein [Triticum aestivum]" . . . . . 100.00 90 100.00 100.00 1.32e-56 . . . . 16415 2 12 no SP P24296 . "RecName: Full=Non-specific lipid-transfer protein; Short=LTP; AltName: Full=Phospholipid transfer protein; Short=PLTP; AltName:" . . . . . 100.00 113 100.00 100.00 7.37e-58 . . . . 16415 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 . ILE . 16415 2 2 . ASP . 16415 2 3 . CYS . 16415 2 4 . GLY . 16415 2 5 . HIS . 16415 2 6 . VAL . 16415 2 7 . ASP . 16415 2 8 . SER . 16415 2 9 . LEU . 16415 2 10 . VAL . 16415 2 11 . ARG . 16415 2 12 . PRO . 16415 2 13 . CYS . 16415 2 14 . LEU . 16415 2 15 . SER . 16415 2 16 . TYR . 16415 2 17 . VAL . 16415 2 18 . GLN . 16415 2 19 . GLY . 16415 2 20 . GLY . 16415 2 21 . PRO . 16415 2 22 . GLY . 16415 2 23 . PRO . 16415 2 24 . SER . 16415 2 25 . GLY . 16415 2 26 . GLN . 16415 2 27 . CYS . 16415 2 28 . CYS . 16415 2 29 . ASP . 16415 2 30 . GLY . 16415 2 31 . VAL . 16415 2 32 . LYS . 16415 2 33 . ASN . 16415 2 34 . LEU . 16415 2 35 . HIS . 16415 2 36 . ASN . 16415 2 37 . GLN . 16415 2 38 . ALA . 16415 2 39 . ARG . 16415 2 40 . SER . 16415 2 41 . GLN . 16415 2 42 . SER . 16415 2 43 . ASP . 16415 2 44 . ARG . 16415 2 45 . GLN . 16415 2 46 . SER . 16415 2 47 . ALA . 16415 2 48 . CYS . 16415 2 49 . ASN . 16415 2 50 . CYS . 16415 2 51 . LEU . 16415 2 52 . LYS . 16415 2 53 . GLY . 16415 2 54 . ILE . 16415 2 55 . ALA . 16415 2 56 . ARG . 16415 2 57 . GLY . 16415 2 58 . ILE . 16415 2 59 . HIS . 16415 2 60 . ASN . 16415 2 61 . LEU . 16415 2 62 . ASN . 16415 2 63 . GLU . 16415 2 64 . ASP . 16415 2 65 . ASN . 16415 2 66 . ALA . 16415 2 67 . ARG . 16415 2 68 . SER . 16415 2 69 . ILE . 16415 2 70 . PRO . 16415 2 71 . PRO . 16415 2 72 . LYS . 16415 2 73 . CYS . 16415 2 74 . GLY . 16415 2 75 . VAL . 16415 2 76 . ASN . 16415 2 77 . LEU . 16415 2 78 . PRO . 16415 2 79 . TYR . 16415 2 80 . THR . 16415 2 81 . ILE . 16415 2 82 . SER . 16415 2 83 . LEU . 16415 2 84 . ASN . 16415 2 85 . ILE . 16415 2 86 . ASP . 16415 2 87 . CYS . 16415 2 88 . SER . 16415 2 89 . ARG . 16415 2 90 . VAL . 16415 2 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 . ILE 1 1 16415 2 . ASP 2 2 16415 2 . CYS 3 3 16415 2 . GLY 4 4 16415 2 . HIS 5 5 16415 2 . VAL 6 6 16415 2 . ASP 7 7 16415 2 . SER 8 8 16415 2 . LEU 9 9 16415 2 . VAL 10 10 16415 2 . ARG 11 11 16415 2 . PRO 12 12 16415 2 . CYS 13 13 16415 2 . LEU 14 14 16415 2 . SER 15 15 16415 2 . TYR 16 16 16415 2 . VAL 17 17 16415 2 . GLN 18 18 16415 2 . GLY 19 19 16415 2 . GLY 20 20 16415 2 . PRO 21 21 16415 2 . GLY 22 22 16415 2 . PRO 23 23 16415 2 . SER 24 24 16415 2 . GLY 25 25 16415 2 . GLN 26 26 16415 2 . CYS 27 27 16415 2 . CYS 28 28 16415 2 . ASP 29 29 16415 2 . GLY 30 30 16415 2 . VAL 31 31 16415 2 . LYS 32 32 16415 2 . ASN 33 33 16415 2 . LEU 34 34 16415 2 . HIS 35 35 16415 2 . ASN 36 36 16415 2 . GLN 37 37 16415 2 . ALA 38 38 16415 2 . ARG 39 39 16415 2 . SER 40 40 16415 2 . GLN 41 41 16415 2 . SER 42 42 16415 2 . ASP 43 43 16415 2 . ARG 44 44 16415 2 . GLN 45 45 16415 2 . SER 46 46 16415 2 . ALA 47 47 16415 2 . CYS 48 48 16415 2 . ASN 49 49 16415 2 . CYS 50 50 16415 2 . LEU 51 51 16415 2 . LYS 52 52 16415 2 . GLY 53 53 16415 2 . ILE 54 54 16415 2 . ALA 55 55 16415 2 . ARG 56 56 16415 2 . GLY 57 57 16415 2 . ILE 58 58 16415 2 . HIS 59 59 16415 2 . ASN 60 60 16415 2 . LEU 61 61 16415 2 . ASN 62 62 16415 2 . GLU 63 63 16415 2 . ASP 64 64 16415 2 . ASN 65 65 16415 2 . ALA 66 66 16415 2 . ARG 67 67 16415 2 . SER 68 68 16415 2 . ILE 69 69 16415 2 . PRO 70 70 16415 2 . PRO 71 71 16415 2 . LYS 72 72 16415 2 . CYS 73 73 16415 2 . GLY 74 74 16415 2 . VAL 75 75 16415 2 . ASN 76 76 16415 2 . LEU 77 77 16415 2 . PRO 78 78 16415 2 . TYR 79 79 16415 2 . THR 80 80 16415 2 . ILE 81 81 16415 2 . SER 82 82 16415 2 . LEU 83 83 16415 2 . ASN 84 84 16415 2 . ILE 85 85 16415 2 . ASP 86 86 16415 2 . CYS 87 87 16415 2 . SER 88 88 16415 2 . ARG 89 89 16415 2 . VAL 90 90 16415 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 16415 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 2 $ns-LTP . 4565 organism . 'Triticum aestivum' 'bread wheat' . . Eukaryota Viridiplantae Triticum aestivum . . . . . . . . . . . . . . . . . . 'wheat seeds' . . 16415 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 16415 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 2 $ns-LTP . 'purified from the natural source' 'Triticum aestivum' . . . Triticum aestivum . . . . . . . . . . . . . . . . na . . . . . . 16415 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_LHG _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_LHG _Chem_comp.Entry_ID 16415 _Chem_comp.ID LHG _Chem_comp.Provenance . _Chem_comp.Name 1,2-DIPALMITOYL-PHOSPHATIDYL-GLYCEROLE _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code LHG _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2001-06-25 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code LHG _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _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 'C38 H75 O10 P' _Chem_comp.Formula_weight 722.970 _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 1JB0 _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Nov 4 13:11:44 2011 ; _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 BIABMEZBCHDPBV-MPQUPPDSSA-N InChIKey InChI 1.03 16415 LHG CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O)OC(=O)CCCCCCCCCCCCCCC SMILES 'OpenEye OEToolkits' 1.5.0 16415 LHG CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OC[C@H](CO)O)OC(=O)CCCCCCCCCCCCCCC SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 16415 LHG CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](O)(=O)OC[C@@H](O)CO)OC(=O)CCCCCCCCCCCCCCC SMILES_CANONICAL CACTVS 3.341 16415 LHG CCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OC[CH](O)CO)OC(=O)CCCCCCCCCCCCCCC SMILES CACTVS 3.341 16415 LHG InChI=1S/C38H75O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-37(41)45-33-36(34-47-49(43,44)46-32-35(40)31-39)48-38(42)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-36,39-40H,3-34H2,1-2H3,(H,43,44)/t35-,36+/m0/s1 InChI InChI 1.03 16415 LHG O=C(OC(COP(=O)(OCC(O)CO)O)COC(=O)CCCCCCCCCCCCCCC)CCCCCCCCCCCCCCC SMILES ACDLabs 10.04 16415 LHG 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 '[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxy-2-hexadecanoyloxy-propyl] hexadecanoate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 16415 LHG '(2R)-3-{[(S)-{[(2S)-2,3-dihydroxypropyl]oxy}(hydroxy)phosphoryl]oxy}propane-1,2-diyl dihexadecanoate' 'SYSTEMATIC NAME' ACDLabs 10.04 16415 LHG 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 O1 . O1 . . O . . N 0 . . . . no no . . . . 99.968 . 134.441 . 52.425 . -3.922 5.083 -5.537 1 . 16415 LHG C1 . C1 . . C . . N 0 . . . . no no . . . . 99.809 . 135.428 . 53.399 . -3.031 5.560 -4.527 2 . 16415 LHG C2 . C2 . . C . . S 0 . . . . no no . . . . 100.368 . 134.937 . 54.760 . -2.814 4.466 -3.479 3 . 16415 LHG O2 . O2 . . O . . N 0 . . . . no no . . . . 101.763 . 134.798 . 54.700 . -4.046 4.203 -2.804 4 . 16415 LHG C3 . C3 . . C . . N 0 . . . . no no . . . . 99.738 . 133.619 . 55.253 . -1.766 4.931 -2.466 5 . 16415 LHG O3 . O3 . . O . . N 0 . . . . no no . . . . 99.906 . 133.627 . 56.656 . -1.479 3.867 -1.556 6 . 16415 LHG P . P . . P . . S 0 . . . . no no . . . . 100.312 . 132.039 . 57.399 . -0.375 4.422 -0.524 7 . 16415 LHG O4 . O4 . . O . . N 0 . . . . no no . . . . 99.169 . 131.021 . 57.220 . 0.993 4.731 -1.316 8 . 16415 LHG O5 . O5 . . O . . N 0 . . . . no no . . . . 101.832 . 131.390 . 56.700 . -0.871 5.665 0.107 9 . 16415 LHG O6 . O6 . . O . . N 0 . . . . no no . . . . 100.494 . 132.281 . 59.128 . -0.098 3.316 0.612 10 . 16415 LHG C4 . C4 . . C . . N 0 . . . . no no . . . . 99.645 . 133.276 . 59.621 . 0.795 3.909 1.557 11 . 16415 LHG C5 . C5 . . C . . R 0 . . . . no no . . . . 99.825 . 133.314 . 61.143 . 1.100 2.905 2.670 12 . 16415 LHG C6 . C6 . . C . . N 0 . . . . no no . . . . 101.299 . 133.362 . 61.565 . -0.211 2.418 3.292 13 . 16415 LHG O7 . O7 . . O . . N 0 . . . . no no . . . . 99.168 . 134.413 . 61.735 . 1.822 1.773 2.117 14 . 16415 LHG C7 . C7 . . C . . N 0 . . . . no no . . . . 98.343 . 134.104 . 62.840 . 3.164 1.791 2.072 15 . 16415 LHG O9 . O9 . . O . . N 0 . . . . no no . . . . 98.550 . 133.107 . 63.524 . 3.770 2.747 2.493 16 . 16415 LHG C8 . C8 . . C . . N 0 . . . . no no . . . . 97.190 . 135.052 . 63.156 . 3.914 0.616 1.498 17 . 16415 LHG C9 . C9 . . C . . N 0 . . . . no no . . . . 97.738 . 136.407 . 63.589 . 5.418 0.889 1.565 18 . 16415 LHG C10 . C10 . . C . . N 0 . . . . no no . . . . 96.613 . 137.398 . 63.898 . 6.179 -0.303 0.982 19 . 16415 LHG O8 . O8 . . O . . N 0 . . . . no no . . . . 101.878 . 134.621 . 61.352 . -1.071 1.885 2.251 20 . 16415 LHG C23 . C23 . . C . . N 0 . . . . no no . . . . 102.958 . 134.908 . 62.210 . -2.282 1.397 2.565 21 . 16415 LHG O10 . O10 . . O . . N 0 . . . . no no . . . . 103.696 . 133.995 . 62.564 . -2.655 1.402 3.714 22 . 16415 LHG C24 . C24 . . C . . N 0 . . . . no no . . . . 103.240 . 136.334 . 62.720 . -3.175 0.844 1.485 23 . 16415 LHG C11 . C11 . . C . . N 0 . . . . no no . . . . 95.978 . 137.258 . 65.286 . 7.683 -0.030 1.050 24 . 16415 LHG C12 . C12 . . C . . N 0 . . . . no no . . . . 94.595 . 137.922 . 65.337 . 8.444 -1.222 0.466 25 . 16415 LHG C13 . C13 . . C . . N 0 . . . . no no . . . . 94.446 . 138.782 . 66.594 . 9.948 -0.949 0.534 26 . 16415 LHG C14 . C14 . . C . . N 0 . . . . no no . . . . 95.127 . 140.141 . 66.387 . 10.710 -2.141 -0.049 27 . 16415 LHG C15 . C15 . . C . . N 0 . . . . no no . . . . 95.170 . 140.920 . 67.703 . 12.213 -1.868 0.018 28 . 16415 LHG C16 . C16 . . C . . N 0 . . . . no no . . . . 96.323 . 140.439 . 68.581 . 12.975 -3.060 -0.565 29 . 16415 LHG C17 . C17 . . C . . N 0 . . . . no no . . . . 96.494 . 141.362 . 69.788 . 14.479 -2.787 -0.498 30 . 16415 LHG C18 . C18 . . C . . N 0 . . . . no no . . . . 97.875 . 141.195 . 70.411 . 15.240 -3.979 -1.081 31 . 16415 LHG C19 . C19 . . C . . N 0 . . . . no no . . . . 98.078 . 142.089 . 71.625 . 16.744 -3.707 -1.013 32 . 16415 LHG C20 . C20 . . C . . N 0 . . . . no no . . . . 99.524 . 141.980 . 72.122 . 17.505 -4.899 -1.597 33 . 16415 LHG C21 . C21 . . C . . N 0 . . . . no no . . . . 99.759 . 142.773 . 73.409 . 19.009 -4.626 -1.529 34 . 16415 LHG C22 . C22 . . C . . N 0 . . . . no no . . . . 100.048 . 144.247 . 73.133 . 19.771 -5.818 -2.112 35 . 16415 LHG C25 . C25 . . C . . N 0 . . . . no no . . . . 103.462 . 137.007 . 64.104 . -4.486 0.357 2.106 36 . 16415 LHG C26 . C26 . . C . . N 0 . . . . no no . . . . 104.773 . 136.547 . 64.798 . -5.392 -0.205 1.009 37 . 16415 LHG C27 . C27 . . C . . N 0 . . . . no no . . . . 104.612 . 135.723 . 66.110 . -6.703 -0.691 1.631 38 . 16415 LHG C28 . C28 . . C . . N 0 . . . . no no . . . . 104.286 . 134.240 . 65.836 . -7.610 -1.253 0.534 39 . 16415 LHG C29 . C29 . . C . . N 0 . . . . no no . . . . 104.799 . 133.317 . 66.967 . -8.921 -1.740 1.155 40 . 16415 LHG C30 . C30 . . C . . N 0 . . . . no no . . . . 103.825 . 133.189 . 68.145 . -9.827 -2.302 0.058 41 . 16415 LHG C31 . C31 . . C . . N 0 . . . . no no . . . . 104.543 . 133.594 . 69.445 . -11.138 -2.788 0.680 42 . 16415 LHG C32 . C32 . . C . . N 0 . . . . no no . . . . 103.586 . 133.393 . 70.611 . -12.045 -3.350 -0.417 43 . 16415 LHG C33 . C33 . . C . . N 0 . . . . no no . . . . 104.017 . 134.212 . 71.819 . -13.355 -3.837 0.204 44 . 16415 LHG C34 . C34 . . C . . N 0 . . . . no no . . . . 102.922 . 134.078 . 72.884 . -14.262 -4.399 -0.893 45 . 16415 LHG C35 . C35 . . C . . N 0 . . . . no no . . . . 103.289 . 134.751 . 74.206 . -15.573 -4.885 -0.271 46 . 16415 LHG C36 . C36 . . C . . N 0 . . . . no no . . . . 102.220 . 134.512 . 75.276 . -16.479 -5.447 -1.368 47 . 16415 LHG C37 . C37 . . C . . N 0 . . . . no no . . . . 102.581 . 135.192 . 76.600 . -17.790 -5.934 -0.747 48 . 16415 LHG C38 . C38 . . C . . N 0 . . . . no no . . . . 103.769 . 134.544 . 77.305 . -18.697 -6.496 -1.844 49 . 16415 LHG HO1 . HO1 . . H . . N 0 . . . . no no . . . . 99.625 . 134.741 . 51.591 . -4.031 5.801 -6.175 50 . 16415 LHG HC11 . HC11 . . H . . N 0 . . . . no no . . . . 100.264 . 136.396 . 53.087 . -3.461 6.441 -4.049 51 . 16415 LHG HC12 . HC12 . . H . . N 0 . . . . no no . . . . 98.748 . 135.763 . 53.481 . -2.075 5.824 -4.980 52 . 16415 LHG HC2 . HC2 . . H . . N 0 . . . . no no . . . . 100.090 . 135.723 . 55.500 . -2.468 3.557 -3.970 53 . 16415 LHG H02 . H02 . . H . . N 0 . . . . no no . . . . 102.105 . 134.497 . 55.533 . -4.317 5.031 -2.384 54 . 16415 LHG HC31 . HC31 . . H . . N 0 . . . . no no . . . . 98.681 . 133.476 . 54.927 . -2.150 5.788 -1.913 55 . 16415 LHG HC32 . HC32 . . H . . N 0 . . . . no no . . . . 100.150 . 132.710 . 54.756 . -0.855 5.216 -2.991 56 . 16415 LHG HO4 . HO4 . . H . . N 0 . . . . no no . . . . 99.383 . 130.182 . 57.612 . 1.281 3.897 -1.712 57 . 16415 LHG HC41 . HC41 . . H . . N 0 . . . . no no . . . . 99.807 . 134.267 . 59.137 . 0.332 4.797 1.987 58 . 16415 LHG HC42 . HC42 . . H . . N 0 . . . . no no . . . . 98.583 . 133.136 . 59.310 . 1.721 4.188 1.056 59 . 16415 LHG HC5 . HC5 . . H . . N 0 . . . . no no . . . . 99.367 . 132.363 . 61.503 . 1.709 3.385 3.436 60 . 16415 LHG HC61 . HC61 . . H . . N 0 . . . . no no . . . . 101.423 . 133.037 . 62.624 . -0.711 3.252 3.785 61 . 16415 LHG HC62 . HC62 . . H . . N 0 . . . . no no . . . . 101.886 . 132.559 . 61.061 . 0.001 1.638 4.023 62 . 16415 LHG HC81 . HC81 . . H . . N 0 . . . . no no . . . . 96.475 . 135.141 . 62.304 . 3.681 -0.280 2.073 63 . 16415 LHG HC82 . HC82 . . H . . N 0 . . . . no no . . . . 96.489 . 134.623 . 63.910 . 3.617 0.469 0.459 64 . 16415 LHG HC91 . HC91 . . H . . N 0 . . . . no no . . . . 98.439 . 136.306 . 64.449 . 5.650 1.786 0.990 65 . 16415 LHG HC92 . HC92 . . H . . N 0 . . . . no no . . . . 98.447 . 136.819 . 62.834 . 5.714 1.037 2.604 66 . 16415 LHG H101 . H101 . . H . . N 0 . . . . no no . . . . 96.970 . 138.442 . 63.744 . 5.946 -1.199 1.557 67 . 16415 LHG H102 . H102 . . H . . N 0 . . . . no no . . . . 95.826 . 137.341 . 63.109 . 5.883 -0.450 -0.057 68 . 16415 LHG H241 . H241 . . H . . N 0 . . . . no no . . . . 104.148 . 136.632 . 62.146 . -2.675 0.010 0.992 69 . 16415 LHG H242 . H242 . . H . . N 0 . . . . no no . . . . 102.404 . 136.928 . 62.281 . -3.387 1.624 0.754 70 . 16415 LHG H111 . H111 . . H . . N 0 . . . . no no . . . . 95.932 . 136.191 . 65.609 . 7.916 0.866 0.475 71 . 16415 LHG H112 . H112 . . H . . N 0 . . . . no no . . . . 96.649 . 137.650 . 66.084 . 7.979 0.118 2.088 72 . 16415 LHG H121 . H121 . . H . . N 0 . . . . no no . . . . 94.385 . 138.506 . 64.411 . 8.211 -2.118 1.041 73 . 16415 LHG H122 . H122 . . H . . N 0 . . . . no no . . . . 93.774 . 137.171 . 65.252 . 8.148 -1.369 -0.572 74 . 16415 LHG H131 . H131 . . H . . N 0 . . . . no no . . . . 93.379 . 138.892 . 66.900 . 10.181 -0.053 -0.041 75 . 16415 LHG H132 . H132 . . H . . N 0 . . . . no no . . . . 94.824 . 138.260 . 67.503 . 10.244 -0.802 1.572 76 . 16415 LHG H141 . H141 . . H . . N 0 . . . . no no . . . . 96.140 . 140.033 . 65.934 . 10.477 -3.037 0.525 77 . 16415 LHG H142 . H142 . . H . . N 0 . . . . no no . . . . 94.643 . 140.728 . 65.571 . 10.413 -2.289 -1.088 78 . 16415 LHG H151 . H151 . . H . . N 0 . . . . no no . . . . 95.215 . 142.020 . 67.529 . 12.446 -0.972 -0.557 79 . 16415 LHG H152 . H152 . . H . . N 0 . . . . no no . . . . 94.194 . 140.874 . 68.241 . 12.510 -1.721 1.057 80 . 16415 LHG H161 . H161 . . H . . N 0 . . . . no no . . . . 96.196 . 139.374 . 68.886 . 12.742 -3.957 0.010 81 . 16415 LHG H162 . H162 . . H . . N 0 . . . . no no . . . . 97.269 . 140.332 . 68.001 . 12.679 -3.208 -1.604 82 . 16415 LHG H171 . H171 . . H . . N 0 . . . . no no . . . . 96.287 . 142.425 . 69.525 . 14.712 -1.891 -1.073 83 . 16415 LHG H172 . H172 . . H . . N 0 . . . . no no . . . . 95.683 . 141.212 . 70.538 . 14.775 -2.640 0.541 84 . 16415 LHG H181 . H181 . . H . . N 0 . . . . no no . . . . 98.076 . 140.127 . 70.660 . 15.007 -4.876 -0.506 85 . 16415 LHG H182 . H182 . . H . . N 0 . . . . no no . . . . 98.678 . 141.356 . 69.655 . 14.944 -4.127 -2.119 86 . 16415 LHG H191 . H191 . . H . . N 0 . . . . no no . . . . 97.785 . 143.145 . 71.419 . 16.977 -2.810 -1.588 87 . 16415 LHG H192 . H192 . . H . . N 0 . . . . no no . . . . 97.341 . 141.870 . 72.432 . 17.040 -3.559 0.025 88 . 16415 LHG H201 . H201 . . H . . N 0 . . . . no no . . . . 99.827 . 140.914 . 72.245 . 17.273 -5.795 -1.022 89 . 16415 LHG H202 . H202 . . H . . N 0 . . . . no no . . . . 100.246 . 142.280 . 71.327 . 17.209 -5.046 -2.635 90 . 16415 LHG H211 . H211 . . H . . N 0 . . . . no no . . . . 98.906 . 142.654 . 74.117 . 19.242 -3.729 -2.104 91 . 16415 LHG H212 . H212 . . H . . N 0 . . . . no no . . . . 100.565 . 142.312 . 74.025 . 19.306 -4.478 -0.491 92 . 16415 LHG H221 . H221 . . H . . N 0 . . . . no no . . . . 100.219 . 144.825 . 74.071 . 20.842 -5.623 -2.064 93 . 16415 LHG H222 . H222 . . H . . N 0 . . . . no no . . . . 100.901 . 144.365 . 72.424 . 19.538 -6.714 -1.537 94 . 16415 LHG H223 . H223 . . H . . N 0 . . . . no no . . . . 99.241 . 144.707 . 72.516 . 19.474 -5.965 -3.151 95 . 16415 LHG H251 . H251 . . H . . N 0 . . . . no no . . . . 103.426 . 138.118 . 64.017 . -4.986 1.191 2.599 96 . 16415 LHG H252 . H252 . . H . . N 0 . . . . no no . . . . 102.581 . 136.848 . 64.769 . -4.274 -0.423 2.837 97 . 16415 LHG H261 . H261 . . H . . N 0 . . . . no no . . . . 105.402 . 135.979 . 64.073 . -4.892 -1.039 0.516 98 . 16415 LHG H262 . H262 . . H . . N 0 . . . . no no . . . . 105.427 . 137.429 . 64.987 . -5.604 0.575 0.278 99 . 16415 LHG H271 . H271 . . H . . N 0 . . . . no no . . . . 105.511 . 135.823 . 66.760 . -7.203 0.142 2.124 100 . 16415 LHG H272 . H272 . . H . . N 0 . . . . no no . . . . 103.852 . 136.183 . 66.783 . -6.491 -1.471 2.362 101 . 16415 LHG H281 . H281 . . H . . N 0 . . . . no no . . . . 103.195 . 134.091 . 65.655 . -7.110 -2.087 0.041 102 . 16415 LHG H282 . H282 . . H . . N 0 . . . . no no . . . . 104.674 . 133.916 . 64.842 . -7.822 -0.473 -0.197 103 . 16415 LHG H291 . H291 . . H . . N 0 . . . . no no . . . . 105.065 . 132.311 . 66.564 . -9.420 -0.906 1.648 104 . 16415 LHG H292 . H292 . . H . . N 0 . . . . no no . . . . 105.803 . 133.647 . 67.320 . -8.708 -2.520 1.886 105 . 16415 LHG H301 . H301 . . H . . N 0 . . . . no no . . . . 103.373 . 132.172 . 68.211 . -9.327 -3.136 -0.435 106 . 16415 LHG H302 . H302 . . H . . N 0 . . . . no no . . . . 102.887 . 133.769 . 67.982 . -10.039 -1.522 -0.673 107 . 16415 LHG H311 . H311 . . H . . N 0 . . . . no no . . . . 105.508 . 133.053 . 69.586 . -11.638 -1.955 1.173 108 . 16415 LHG H312 . H312 . . H . . N 0 . . . . no no . . . . 104.952 . 134.630 . 69.402 . -10.926 -3.568 1.411 109 . 16415 LHG H321 . H321 . . H . . N 0 . . . . no no . . . . 102.532 . 133.612 . 70.320 . -11.545 -4.184 -0.910 110 . 16415 LHG H322 . H322 . . H . . N 0 . . . . no no . . . . 103.470 . 132.313 . 70.866 . -12.257 -2.570 -1.148 111 . 16415 LHG H331 . H331 . . H . . N 0 . . . . no no . . . . 105.027 . 133.929 . 72.197 . -13.855 -3.003 0.697 112 . 16415 LHG H332 . H332 . . H . . N 0 . . . . no no . . . . 104.247 . 135.272 . 71.564 . -13.143 -4.617 0.935 113 . 16415 LHG H341 . H341 . . H . . N 0 . . . . no no . . . . 101.946 . 134.458 . 72.501 . -13.762 -5.233 -1.386 114 . 16415 LHG H342 . H342 . . H . . N 0 . . . . no no . . . . 102.651 . 133.008 . 73.043 . -14.474 -3.619 -1.624 115 . 16415 LHG H351 . H351 . . H . . N 0 . . . . no no . . . . 104.297 . 134.432 . 74.559 . -16.073 -4.052 0.222 116 . 16415 LHG H352 . H352 . . H . . N 0 . . . . no no . . . . 103.490 . 135.838 . 74.067 . -15.361 -5.665 0.460 117 . 16415 LHG H361 . H361 . . H . . N 0 . . . . no no . . . . 101.211 . 134.825 . 74.919 . -15.980 -6.281 -1.861 118 . 16415 LHG H362 . H362 . . H . . N 0 . . . . no no . . . . 102.023 . 133.423 . 75.418 . -16.692 -4.667 -2.099 119 . 16415 LHG H371 . H371 . . H . . N 0 . . . . no no . . . . 102.755 . 136.283 . 76.450 . -18.290 -5.100 -0.254 120 . 16415 LHG H372 . H372 . . H . . N 0 . . . . no no . . . . 101.695 . 135.238 . 77.276 . -17.578 -6.714 -0.016 121 . 16415 LHG H381 . H381 . . H . . N 0 . . . . no no . . . . 104.031 . 135.039 . 78.268 . -18.197 -7.330 -2.337 122 . 16415 LHG H382 . H382 . . H . . N 0 . . . . no no . . . . 103.594 . 133.452 . 77.454 . -19.631 -6.842 -1.401 123 . 16415 LHG H383 . H383 . . H . . N 0 . . . . no no . . . . 104.654 . 134.497 . 76.628 . -18.909 -5.716 -2.575 124 . 16415 LHG 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 O1 C1 no N 1 . 16415 LHG 2 . SING O1 HO1 no N 2 . 16415 LHG 3 . SING C1 C2 no N 3 . 16415 LHG 4 . SING C1 HC11 no N 4 . 16415 LHG 5 . SING C1 HC12 no N 5 . 16415 LHG 6 . SING C2 O2 no N 6 . 16415 LHG 7 . SING C2 C3 no N 7 . 16415 LHG 8 . SING C2 HC2 no N 8 . 16415 LHG 9 . SING O2 H02 no N 9 . 16415 LHG 10 . SING C3 O3 no N 10 . 16415 LHG 11 . SING C3 HC31 no N 11 . 16415 LHG 12 . SING C3 HC32 no N 12 . 16415 LHG 13 . SING O3 P no N 13 . 16415 LHG 14 . SING P O4 no N 14 . 16415 LHG 15 . DOUB P O5 no N 15 . 16415 LHG 16 . SING P O6 no N 16 . 16415 LHG 17 . SING O4 HO4 no N 17 . 16415 LHG 18 . SING O6 C4 no N 18 . 16415 LHG 19 . SING C4 C5 no N 19 . 16415 LHG 20 . SING C4 HC41 no N 20 . 16415 LHG 21 . SING C4 HC42 no N 21 . 16415 LHG 22 . SING C5 C6 no N 22 . 16415 LHG 23 . SING C5 O7 no N 23 . 16415 LHG 24 . SING C5 HC5 no N 24 . 16415 LHG 25 . SING C6 O8 no N 25 . 16415 LHG 26 . SING C6 HC61 no N 26 . 16415 LHG 27 . SING C6 HC62 no N 27 . 16415 LHG 28 . SING O7 C7 no N 28 . 16415 LHG 29 . DOUB C7 O9 no N 29 . 16415 LHG 30 . SING C7 C8 no N 30 . 16415 LHG 31 . SING C8 C9 no N 31 . 16415 LHG 32 . SING C8 HC81 no N 32 . 16415 LHG 33 . SING C8 HC82 no N 33 . 16415 LHG 34 . SING C9 C10 no N 34 . 16415 LHG 35 . SING C9 HC91 no N 35 . 16415 LHG 36 . SING C9 HC92 no N 36 . 16415 LHG 37 . SING C10 C11 no N 37 . 16415 LHG 38 . SING C10 H101 no N 38 . 16415 LHG 39 . SING C10 H102 no N 39 . 16415 LHG 40 . SING O8 C23 no N 40 . 16415 LHG 41 . DOUB C23 O10 no N 41 . 16415 LHG 42 . SING C23 C24 no N 42 . 16415 LHG 43 . SING C24 C25 no N 43 . 16415 LHG 44 . SING C24 H241 no N 44 . 16415 LHG 45 . SING C24 H242 no N 45 . 16415 LHG 46 . SING C11 C12 no N 46 . 16415 LHG 47 . SING C11 H111 no N 47 . 16415 LHG 48 . SING C11 H112 no N 48 . 16415 LHG 49 . SING C12 C13 no N 49 . 16415 LHG 50 . SING C12 H121 no N 50 . 16415 LHG 51 . SING C12 H122 no N 51 . 16415 LHG 52 . SING C13 C14 no N 52 . 16415 LHG 53 . SING C13 H131 no N 53 . 16415 LHG 54 . SING C13 H132 no N 54 . 16415 LHG 55 . SING C14 C15 no N 55 . 16415 LHG 56 . SING C14 H141 no N 56 . 16415 LHG 57 . SING C14 H142 no N 57 . 16415 LHG 58 . SING C15 C16 no N 58 . 16415 LHG 59 . SING C15 H151 no N 59 . 16415 LHG 60 . SING C15 H152 no N 60 . 16415 LHG 61 . SING C16 C17 no N 61 . 16415 LHG 62 . SING C16 H161 no N 62 . 16415 LHG 63 . SING C16 H162 no N 63 . 16415 LHG 64 . SING C17 C18 no N 64 . 16415 LHG 65 . SING C17 H171 no N 65 . 16415 LHG 66 . SING C17 H172 no N 66 . 16415 LHG 67 . SING C18 C19 no N 67 . 16415 LHG 68 . SING C18 H181 no N 68 . 16415 LHG 69 . SING C18 H182 no N 69 . 16415 LHG 70 . SING C19 C20 no N 70 . 16415 LHG 71 . SING C19 H191 no N 71 . 16415 LHG 72 . SING C19 H192 no N 72 . 16415 LHG 73 . SING C20 C21 no N 73 . 16415 LHG 74 . SING C20 H201 no N 74 . 16415 LHG 75 . SING C20 H202 no N 75 . 16415 LHG 76 . SING C21 C22 no N 76 . 16415 LHG 77 . SING C21 H211 no N 77 . 16415 LHG 78 . SING C21 H212 no N 78 . 16415 LHG 79 . SING C22 H221 no N 79 . 16415 LHG 80 . SING C22 H222 no N 80 . 16415 LHG 81 . SING C22 H223 no N 81 . 16415 LHG 82 . SING C25 C26 no N 82 . 16415 LHG 83 . SING C25 H251 no N 83 . 16415 LHG 84 . SING C25 H252 no N 84 . 16415 LHG 85 . SING C26 C27 no N 85 . 16415 LHG 86 . SING C26 H261 no N 86 . 16415 LHG 87 . SING C26 H262 no N 87 . 16415 LHG 88 . SING C27 C28 no N 88 . 16415 LHG 89 . SING C27 H271 no N 89 . 16415 LHG 90 . SING C27 H272 no N 90 . 16415 LHG 91 . SING C28 C29 no N 91 . 16415 LHG 92 . SING C28 H281 no N 92 . 16415 LHG 93 . SING C28 H282 no N 93 . 16415 LHG 94 . SING C29 C30 no N 94 . 16415 LHG 95 . SING C29 H291 no N 95 . 16415 LHG 96 . SING C29 H292 no N 96 . 16415 LHG 97 . SING C30 C31 no N 97 . 16415 LHG 98 . SING C30 H301 no N 98 . 16415 LHG 99 . SING C30 H302 no N 99 . 16415 LHG 100 . SING C31 C32 no N 100 . 16415 LHG 101 . SING C31 H311 no N 101 . 16415 LHG 102 . SING C31 H312 no N 102 . 16415 LHG 103 . SING C32 C33 no N 103 . 16415 LHG 104 . SING C32 H321 no N 104 . 16415 LHG 105 . SING C32 H322 no N 105 . 16415 LHG 106 . SING C33 C34 no N 106 . 16415 LHG 107 . SING C33 H331 no N 107 . 16415 LHG 108 . SING C33 H332 no N 108 . 16415 LHG 109 . SING C34 C35 no N 109 . 16415 LHG 110 . SING C34 H341 no N 110 . 16415 LHG 111 . SING C34 H342 no N 111 . 16415 LHG 112 . SING C35 C36 no N 112 . 16415 LHG 113 . SING C35 H351 no N 113 . 16415 LHG 114 . SING C35 H352 no N 114 . 16415 LHG 115 . SING C36 C37 no N 115 . 16415 LHG 116 . SING C36 H361 no N 116 . 16415 LHG 117 . SING C36 H362 no N 117 . 16415 LHG 118 . SING C37 C38 no N 118 . 16415 LHG 119 . SING C37 H371 no N 119 . 16415 LHG 120 . SING C37 H372 no N 120 . 16415 LHG 121 . SING C38 H381 no N 121 . 16415 LHG 122 . SING C38 H382 no N 122 . 16415 LHG 123 . SING C38 H383 no N 123 . 16415 LHG stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 16415 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% 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 ns-LTP 'natural abundance' . . 2 $ns-LTP . . 3 . . mM . . . . 16415 1 2 DMPG 'natural abundance' . . 1 $DMPG . . 0.6 . . mM . . . . 16415 1 3 D2O 'natural abundance' . . . . . . 100 . . % . . . . 16415 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 16415 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% 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 ns-LTP 'natural abundance' . . 2 $ns-LTP . . 3 . . mM . . . . 16415 2 2 DMPG 'natural abundance' . . 1 $DMPG . . 1.2 . . mM . . . . 16415 2 3 D2O 'natural abundance' . . . . . . 100 . . % . . . . 16415 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 16415 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% 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 ns-LTP 'natural abundance' . . 2 $ns-LTP . . 3 . . mM . . . . 16415 3 2 DMPG 'natural abundance' . . 1 $DMPG . . 1.8 . . mM . . . . 16415 3 3 D2O 'natural abundance' . . . . . . 100 . . % . . . . 16415 3 stop_ save_ save_sample_4 _Sample.Sf_category sample _Sample.Sf_framecode sample_4 _Sample.Entry_ID 16415 _Sample.ID 4 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% 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 ns-LTP 'natural abundance' . . 2 $ns-LTP . . 3 . . mM . . . . 16415 4 2 DMPG 'natural abundance' . . 1 $DMPG . . 2.4 . . mM . . . . 16415 4 3 D2O 'natural abundance' . . . . . . 100 . . % . . . . 16415 4 stop_ save_ save_sample_5 _Sample.Sf_category sample _Sample.Sf_framecode sample_5 _Sample.Entry_ID 16415 _Sample.ID 5 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% 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 ns-LTP 'natural abundance' . . 2 $ns-LTP . . 3 . . mM . . . . 16415 5 2 DMPG 'natural abundance' . . 1 $DMPG . . 3 . . mM . . . . 16415 5 3 D2O 'natural abundance' . . . . . . 100 . . % . . . . 16415 5 stop_ save_ save_sample_6 _Sample.Sf_category sample _Sample.Sf_framecode sample_6 _Sample.Entry_ID 16415 _Sample.ID 6 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% 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 ns-LTP 'natural abundance' . . 2 $ns-LTP . . 3 . . mM . . . . 16415 6 2 DMPG 'natural abundance' . . 1 $DMPG . . 3.6 . . mM . . . . 16415 6 3 D2O 'natural abundance' . . . . . . 100 . . % . . . . 16415 6 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 16415 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6 . pH 16415 1 pressure 1 . atm 16415 1 temperature 308 . K 16415 1 stop_ save_ ############################ # Computer software used # ############################ save_DIANA _Software.Sf_category software _Software.Sf_framecode DIANA _Software.Entry_ID 16415 _Software.ID 1 _Software.Name DIANA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Braun and Wuthrich' . . 16415 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 16415 1 stop_ save_ save_SYBYL _Software.Sf_category software _Software.Sf_framecode SYBYL _Software.Entry_ID 16415 _Software.ID 2 _Software.Name SYBYL _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Tripos . . 16415 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 16415 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 16415 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model na _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 16415 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker na . 500 . . . 16415 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 16415 _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-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16415 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16415 1 3 '2D 1H-1H TOCSY' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16415 1 4 '2D 1H-1H TOCSY' no . . . . . . . . . . 4 $sample_4 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16415 1 5 '2D 1H-1H TOCSY' no . . . . . . . . . . 5 $sample_5 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16415 1 6 '2D 1H-1H TOCSY' no . . . . . . . . . . 6 $sample_6 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16415 1 7 '1D 1H' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16415 1 8 '1D 1H' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16415 1 9 '1D 1H' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16415 1 10 '1D 1H' no . . . . . . . . . . 4 $sample_4 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16415 1 11 '1D 1H' no . . . . . . . . . . 5 $sample_5 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16415 1 12 '1D 1H' no . . . . . . . . . . 6 $sample_6 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16415 1 stop_ save_ save_binding_data _Binding_value_list.Sf_category binding_data _Binding_value_list.Sf_framecode binding_data _Binding_value_list.Entry_ID 16415 _Binding_value_list.ID 1 _Binding_value_list.Sample_condition_list_ID 1 _Binding_value_list.Sample_condition_list_label $sample_conditions_1 _Binding_value_list.Details . _Binding_value_list.Text_data_format . _Binding_value_list.Text_data . loop_ _Binding_experiment.Experiment_ID _Binding_experiment.Experiment_name _Binding_experiment.Sample_ID _Binding_experiment.Sample_label _Binding_experiment.Sample_state _Binding_experiment.Entry_ID _Binding_experiment.Binding_value_list_ID 1 '2D 1H-1H TOCSY' 1 $sample_1 . 16415 1 2 '2D 1H-1H TOCSY' 2 $sample_2 . 16415 1 3 '2D 1H-1H TOCSY' 3 $sample_3 . 16415 1 4 '2D 1H-1H TOCSY' 4 $sample_4 . 16415 1 5 '2D 1H-1H TOCSY' 5 $sample_5 . 16415 1 6 '2D 1H-1H TOCSY' 6 $sample_6 . 16415 1 stop_ loop_ _Binding_software.Software_ID _Binding_software.Software_label _Binding_software.Method_ID _Binding_software.Method_label _Binding_software.Entry_ID _Binding_software.Binding_value_list_ID 1 $DIANA . . 16415 1 stop_ loop_ _Binding_result.ID _Binding_result.Experiment_ID _Binding_result.Assembly_ID _Binding_result.Atm_obs_assembly_atom_ID _Binding_result.Atm_obs_entity_assembly_ID _Binding_result.Atm_obs_entity_ID _Binding_result.Atm_obs_comp_index_ID _Binding_result.Atm_obs_seq_ID _Binding_result.Atm_obs_comp_ID _Binding_result.Atm_obs_atom_ID _Binding_result.Atm_obs_atom_type _Binding_result.Atm_obs_atom_isotope_number _Binding_result.Resonance_ID _Binding_result.Atm_obs_auth_entity_assembly_ID _Binding_result.Atm_obs_auth_seq_ID _Binding_result.Atm_obs_auth_comp_ID _Binding_result.Atm_obs_auth_atom_ID _Binding_result.Expt_observed_param _Binding_result.Val_type _Binding_result.Val _Binding_result.Val_err _Binding_result.Val_units _Binding_result.Entry_ID _Binding_result.Binding_value_list_ID 1 1 1 . 1 1 . . . . . . . . . . . 'chemical shifts' Kd 7.5 . uM 16415 1 2 2 1 . 1 1 . . . . . . . . . . . 'chemical shifts' Kd 7.5 . uM 16415 1 3 3 1 . 1 1 . . . . . . . . . . . 'chemical shifts' Kd 7.5 . uM 16415 1 4 4 1 . 1 1 . . . . . . . . . . . 'chemical shifts' Kd 7.5 . uM 16415 1 5 5 1 . 1 1 . . . . . . . . . . . 'chemical shifts' Kd 7.5 . uM 16415 1 6 6 1 . 1 1 . . . . . . . . . . . 'chemical shifts' Kd 7.5 . uM 16415 1 7 1 1 . 1 1 . . . . . . . . . . . 'chemical shifts' Kd 35.7 . uM 16415 1 8 2 1 . 1 1 . . . . . . . . . . . 'chemical shifts' Kd 35.7 . uM 16415 1 9 3 1 . 1 1 . . . . . . . . . . . 'chemical shifts' Kd 35.7 . uM 16415 1 10 4 1 . 1 1 . . . . . . . . . . . 'chemical shifts' Kd 35.7 . uM 16415 1 11 5 1 . 1 1 . . . . . . . . . . . 'chemical shifts' Kd 35.7 . uM 16415 1 12 6 1 . 1 1 . . . . . . . . . . . 'chemical shifts' Kd 35.7 . uM 16415 1 stop_ loop_ _Binding_partners.Binding_result_ID _Binding_partners.Assembly_ID _Binding_partners.Entity_assembly_ID _Binding_partners.Entity_assembly_name _Binding_partners.Entity_ID _Binding_partners.Entity_label _Binding_partners.Entry_ID _Binding_partners.Binding_value_list_ID 1 1 1 DMPG 1 $DMPG 16415 1 1 1 2 ns-LTP 2 $ns-LTP 16415 1 2 1 1 DMPG 1 $DMPG 16415 1 2 1 2 ns-LTP 2 $ns-LTP 16415 1 3 1 1 DMPG 1 $DMPG 16415 1 3 1 2 ns-LTP 2 $ns-LTP 16415 1 4 1 1 DMPG 1 $DMPG 16415 1 4 1 2 ns-LTP 2 $ns-LTP 16415 1 5 1 1 DMPG 1 $DMPG 16415 1 5 1 2 ns-LTP 2 $ns-LTP 16415 1 6 1 1 DMPG 1 $DMPG 16415 1 6 1 2 ns-LTP 2 $ns-LTP 16415 1 7 1 1 DMPG 1 $DMPG 16415 1 7 1 2 ns-LTP 2 $ns-LTP 16415 1 8 1 1 DMPG 1 $DMPG 16415 1 8 1 2 ns-LTP 2 $ns-LTP 16415 1 9 1 1 DMPG 1 $DMPG 16415 1 9 1 2 ns-LTP 2 $ns-LTP 16415 1 10 1 1 DMPG 1 $DMPG 16415 1 10 1 2 ns-LTP 2 $ns-LTP 16415 1 11 1 1 DMPG 1 $DMPG 16415 1 11 1 2 ns-LTP 2 $ns-LTP 16415 1 12 1 1 DMPG 1 $DMPG 16415 1 12 1 2 ns-LTP 2 $ns-LTP 16415 1 stop_ save_