data_7294 save_study_list _Study_list.Sf_category study_list _Study_list.Sf_framecode study_list _Study_list.Entry_ID 7294 _Study_list.ID 1 loop_ _Study.ID _Study.Name _Study.Type _Study.Details _Study.Entry_ID _Study.Study_list_ID 1 'NMR study of the bacillomycin Lc in DMSO' 'Structure analysis' 'The data from the entries that make up this study were used to determine the structure of the bacillomycin Lc' 7294 1 stop_ loop_ _Study_keyword.Study_ID _Study_keyword.Keyword _Study_keyword.Entry_ID _Study_keyword.Study_list_ID . antibiotic 7294 1 . antifungal 7294 1 . 'bacillomycin Lc' 7294 1 . NMR 7294 1 stop_ save_ ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 7294 _Entry.Title ; 1H and 13C chemical shift assignments for the bacillomycin Lc ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2006-09-13 _Entry.Accession_date 2006-09-13 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version . _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _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 Laurent Volpon . . . 7294 2 Francoise Besson . . . 7294 3 Jean-Marc Lancelin . . . 7294 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 7294 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 26 7294 '1H chemical shifts' 70 7294 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 . . 2008-07-17 2006-09-13 update BMRB 'complete entry citation' 7294 1 . . 2006-10-20 2006-09-13 original author 'original release' 7294 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2IGZ 'BMRB Entry Tracking System' 7294 . 7295 'Entry containing chemical shift assignments for the synthetic Cyclo Peptide (SCP)' 7294 stop_ save_ ############### # Citations # ############### save_1 _Citation.Sf_category citations _Citation.Sf_framecode 1 _Citation.Entry_ID 7294 _Citation.ID 1 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 10447689 _Citation.Full_citation . _Citation.Title 'NMR structure of active and inactive forms of the sterol-dependent antifungal antibiotic bacillomycin L' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Eur. J. Biochem.' _Citation.Journal_name_full . _Citation.Journal_volume 264 _Citation.Journal_issue 1 _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 200 _Citation.Page_last 210 _Citation.Year 1999 _Citation.Details ; After reexamination of the NMR spectra, the antibiotic studied in this paper (bacillomycin L) was found to be bacillomycin Lc instead (see the citation 2). ; 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 Laurent Volpon . . . 7294 1 2 Francoise Besson . . . 7294 1 3 Jean-Marc Lancelin . . . 7294 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID antibiotics 7294 1 antifungals 7294 1 'bacillomycin L' 7294 1 NMR 7294 1 stop_ save_ save_2 _Citation.Sf_category citations _Citation.Sf_framecode 2 _Citation.Entry_ID 7294 _Citation.ID 2 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 17129757 _Citation.Full_citation . _Citation.Title ; NMR structure determination of a synthetic analogue of bacillomycin Lc reveals the strategic role of L-Asn1 in the natural iturinic antibiotics ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Spectrochim. Acta A. Mol. Biomol. Spectrosc.' _Citation.Journal_name_full . _Citation.Journal_volume 67 _Citation.Journal_issue 5 _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 1374 _Citation.Page_last 1381 _Citation.Year 2007 _Citation.Details ; After reexamination of the NMR spectra (citation 2), the antibiotic presented here (bacillomycin L) was found to be bacillomycin Lc instead. ; 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 Laurent Volpon . . . 7294 2 2 Pascale Tsan . . . 7294 2 3 Zsuzsa Majer . . . 7294 2 4 Elemer Vass . . . 7294 2 5 Miklos Hollosi . . . 7294 2 6 Valerie Noguera . . . 7294 2 7 Jean-Marc Lancelin . . . 7294 2 8 Francoise Besson . . . 7294 2 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID bacillomycin 7294 2 'Bacillus subtilis' 7294 2 CD 7294 2 FTIR 7294 2 iturins 7294 2 NMR 7294 2 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 7294 _Assembly.ID 1 _Assembly.Name 'bacillomycin Lc' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites no _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state 'not present' _Assembly.Molecular_mass 1049 _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID 'cyclic lipopeptide' 7294 1 stop_ loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'bacillomycin Lc' 1 $bacillomycin_Lc . . no native no no . . . 7294 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 peptide single . 1 . 1 ASN 1 1 SG . 1 . 1 AFC 8 8 CB . . . . . . . . . . 7294 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID . PDB 2IGZ . . . . . . 7294 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID antibiotic 7294 1 antifungal 7294 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_bacillomycin_Lc _Entity.Sf_category entity _Entity.Sf_framecode bacillomycin_Lc _Entity.Entry_ID 7294 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'bacillomycin Lc' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details 'The amino acid configuration is actually LDDLLDL for the 7 amino acids (residue 8 being the beta-amino fatty acid).' _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code NXXSEXTX _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'X = b-amino fatty acid' _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer yes _Entity.Nstd_chirality yes _Entity.Nstd_linkage yes _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 8 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 1049 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID antibiotic 7294 1 antifungal 7294 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'bacillomycin Lc' . 7294 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 . ASN . 7294 1 2 . DTY . 7294 1 3 . DSG . 7294 1 4 . SER . 7294 1 5 . GLU . 7294 1 6 . DSN . 7294 1 7 . THR . 7294 1 8 . AFC . 7294 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 . ASN 1 1 7294 1 . DTY 2 2 7294 1 . DSG 3 3 7294 1 . SER 4 4 7294 1 . GLU 5 5 7294 1 . DSN 6 6 7294 1 . THR 7 7 7294 1 . AFC 8 8 7294 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 7294 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $bacillomycin_Lc . 1423 organism no 'Bacillus subtilis' 'B. subtilis' . . Eubacteria 'Not applicable' Bacillus subtilis 'NCIB 8872' . . . . . . . . . . . . . . . . . . . . 7294 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 7294 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $bacillomycin_Lc . 'Purified from the natural source' . 'B. subtilis' . . . . 'NCIB 8872' . . . . . . . . . . . . . . . . . . . . . . 7294 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_DTY _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DTY _Chem_comp.Entry_ID 7294 _Chem_comp.ID DTY _Chem_comp.Provenance . _Chem_comp.Name D-TYROSINE _Chem_comp.Type 'D-PEPTIDE LINKING' _Chem_comp.BMRB_code . _Chem_comp.PDB_code DTY _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code Y _Chem_comp.Three_letter_code DTY _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 yes _Chem_comp.Formula 'C9 H11 N O3' _Chem_comp.Formula_weight 181.189 _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 yes _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1UNO _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 Tue Oct 11 11:44:13 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 c1cc(ccc1CC(C(=O)O)N)O SMILES 'OpenEye OEToolkits' 1.5.0 7294 DTY c1cc(ccc1C[C@H](C(=O)O)N)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 7294 DTY InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m1/s1 InChI InChI 1.03 7294 DTY N[C@H](Cc1ccc(O)cc1)C(O)=O SMILES_CANONICAL CACTVS 3.341 7294 DTY N[CH](Cc1ccc(O)cc1)C(O)=O SMILES CACTVS 3.341 7294 DTY O=C(O)C(N)Cc1ccc(O)cc1 SMILES ACDLabs 10.04 7294 DTY OUYCCCASQSFEME-MRVPVSSYSA-N InChIKey InChI 1.03 7294 DTY 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)-2-amino-3-(4-hydroxyphenyl)propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 7294 DTY D-tyrosine 'SYSTEMATIC NAME' ACDLabs 10.04 7294 DTY 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 N . N . . N . . N 0 . . . . no no . . . . 15.002 . 26.572 . 23.059 . -0.296 -1.610 1.590 1 . 7294 DTY CA . CA . . C . . R 0 . . . . no no . . . . 15.181 . 28.008 . 23.305 . 0.975 -1.255 1.008 2 . 7294 DTY C . C . . C . . N 0 . . . . no no . . . . 14.189 . 28.380 . 24.410 . 1.898 -2.463 0.937 3 . 7294 DTY O . O . . O . . N 0 . . . . no no . . . . 14.474 . 28.388 . 25.601 . 1.493 -3.601 0.722 4 . 7294 DTY CB . CB . . C . . N 0 . . . . no no . . . . 16.589 . 28.351 . 23.732 . 0.799 -0.646 -0.389 5 . 7294 DTY CG . CG . . C . . N 0 . . . . yes no . . . . 16.799 . 29.859 . 23.675 . 1.976 0.199 -0.815 6 . 7294 DTY CD1 . CD1 . . C . . N 0 . . . . yes no . . . . 16.896 . 30.486 . 22.435 . 1.983 1.552 -0.517 7 . 7294 DTY CD2 . CD2 . . C . . N 0 . . . . yes no . . . . 16.885 . 30.615 . 24.838 . 3.026 -0.394 -1.496 8 . 7294 DTY CE1 . CE1 . . C . . N 0 . . . . yes no . . . . 17.090 . 31.846 . 22.315 . 3.070 2.333 -0.911 9 . 7294 DTY CE2 . CE2 . . C . . N 0 . . . . yes no . . . . 17.074 . 31.987 . 24.703 . 4.113 0.387 -1.891 10 . 7294 DTY CZ . CZ . . C . . N 0 . . . . yes no . . . . 17.181 . 32.596 . 23.478 . 4.135 1.750 -1.598 11 . 7294 DTY OH . OH . . O . . N 0 . . . . no no . . . . 17.368 . 33.952 . 23.346 . 5.194 2.513 -1.984 12 . 7294 DTY OXT . OXT . . O . . N 0 . . . . no yes . . . . . . . . . . 3.211 -2.187 1.120 13 . 7294 DTY H . H . . H . . N 0 . . . . no no . . . . 15.663 . 26.324 . 22.322 . -1.096 -1.030 1.404 14 . 7294 DTY H2 . H2 . . H . . N 0 . . . . no yes . . . . 14.039 . 26.314 . 22.842 . -0.321 -2.297 2.324 15 . 7294 DTY HA . HA . . H . . N 0 . . . . no no . . . . 14.999 . 28.579 . 22.364 . 1.437 -0.541 1.700 16 . 7294 DTY HB2 . HB2 . . H . . N 0 . . . . no no . . . . 16.834 . 27.932 . 24.736 . 0.660 -1.437 -1.137 17 . 7294 DTY HB3 . HB3 . . H . . N 0 . . . . no no . . . . 17.352 . 27.800 . 23.134 . -0.121 -0.047 -0.427 18 . 7294 DTY HD1 . HD1 . . H . . N 0 . . . . no no . . . . 16.816 . 29.883 . 21.514 . 1.158 2.015 0.018 19 . 7294 DTY HD2 . HD2 . . H . . N 0 . . . . no no . . . . 16.806 . 30.143 . 25.831 . 3.018 -1.456 -1.729 20 . 7294 DTY HE1 . HE1 . . H . . N 0 . . . . no no . . . . 17.169 . 32.318 . 21.321 . 3.080 3.395 -0.680 21 . 7294 DTY HE2 . HE2 . . H . . N 0 . . . . no no . . . . 17.141 . 32.618 . 25.604 . 4.939 -0.073 -2.426 22 . 7294 DTY HH . HH . . H . . N 0 . . . . no no . . . . 17.430 . 34.465 . 24.142 . 5.722 2.770 -1.211 23 . 7294 DTY HXT . HXT . . H . . N 0 . . . . no yes . . . . -0.615 . 0.230 . 0.685 . 3.807 -2.964 1.068 24 . 7294 DTY 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 N CA no N 1 . 7294 DTY 2 . SING N H no N 2 . 7294 DTY 3 . SING N H2 no N 3 . 7294 DTY 4 . SING CA C no N 4 . 7294 DTY 5 . SING CA CB no N 5 . 7294 DTY 6 . SING CA HA no N 6 . 7294 DTY 7 . DOUB C O no N 7 . 7294 DTY 8 . SING C OXT no N 8 . 7294 DTY 9 . SING CB CG no N 9 . 7294 DTY 10 . SING CB HB2 no N 10 . 7294 DTY 11 . SING CB HB3 no N 11 . 7294 DTY 12 . DOUB CG CD1 yes N 12 . 7294 DTY 13 . SING CG CD2 yes N 13 . 7294 DTY 14 . SING CD1 CE1 yes N 14 . 7294 DTY 15 . SING CD1 HD1 no N 15 . 7294 DTY 16 . DOUB CD2 CE2 yes N 16 . 7294 DTY 17 . SING CD2 HD2 no N 17 . 7294 DTY 18 . DOUB CE1 CZ yes N 18 . 7294 DTY 19 . SING CE1 HE1 no N 19 . 7294 DTY 20 . SING CE2 CZ yes N 20 . 7294 DTY 21 . SING CE2 HE2 no N 21 . 7294 DTY 22 . SING CZ OH no N 22 . 7294 DTY 23 . SING OH HH no N 23 . 7294 DTY 24 . SING OXT HXT no N 24 . 7294 DTY stop_ save_ save_chem_comp_DSN _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DSN _Chem_comp.Entry_ID 7294 _Chem_comp.ID DSN _Chem_comp.Provenance . _Chem_comp.Name D-SERINE _Chem_comp.Type 'D-PEPTIDE LINKING' _Chem_comp.BMRB_code . _Chem_comp.PDB_code DSN _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code S _Chem_comp.Three_letter_code DSN _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 'C3 H7 N O3' _Chem_comp.Formula_weight 105.093 _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 yes _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1BFW _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 Tue Oct 11 11:45:01 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 C(C(C(=O)O)N)O SMILES 'OpenEye OEToolkits' 1.5.0 7294 DSN C([C@H](C(=O)O)N)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 7294 DSN InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m1/s1 InChI InChI 1.03 7294 DSN MTCFGRXMJLQNBG-UWTATZPHSA-N InChIKey InChI 1.03 7294 DSN N[C@H](CO)C(O)=O SMILES_CANONICAL CACTVS 3.341 7294 DSN N[CH](CO)C(O)=O SMILES CACTVS 3.341 7294 DSN O=C(O)C(N)CO SMILES ACDLabs 10.04 7294 DSN 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)-2-amino-3-hydroxy-propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 7294 DSN D-serine 'SYSTEMATIC NAME' ACDLabs 10.04 7294 DSN 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 N . N . . N . . N 0 . . . . no no . . . . 2.939 . 10.455 . -1.900 . -0.787 -0.923 0.538 1 . 7294 DSN CA . CA . . C . . R 0 . . . . no no . . . . 2.468 . 11.798 . -2.190 . -0.469 -2.117 -0.207 2 . 7294 DSN C . C . . C . . N 0 . . . . no no . . . . 1.876 . 11.853 . -3.600 . -1.299 -2.093 -1.474 3 . 7294 DSN O . O . . O . . N 0 . . . . no no . . . . 0.872 . 11.200 . -3.881 . -1.583 -1.087 -2.112 4 . 7294 DSN OXT . OXT . . O . . N 0 . . . . no yes . . . . . . . . . . -1.749 -3.331 -1.808 5 . 7294 DSN CB . CB . . C . . N 0 . . . . no no . . . . 1.430 . 12.251 . -1.161 . 1.014 -2.190 -0.542 6 . 7294 DSN OG . OG . . O . . N 0 . . . . no no . . . . 1.463 . 11.453 . 0.019 . 1.271 -3.390 -1.262 7 . 7294 DSN H . H . . H . . N 0 . . . . no no . . . . 3.333 . 10.418 . -0.960 . -1.409 -0.247 0.132 8 . 7294 DSN H2 . H2 . . H . . N 0 . . . . no yes . . . . 3.597 . 10.120 . -2.604 . -0.233 -0.692 1.345 9 . 7294 DSN HA . HA . . H . . N 0 . . . . no no . . . . 3.337 . 12.493 . -2.132 . -0.782 -2.950 0.431 10 . 7294 DSN HXT . HXT . . H . . N 0 . . . . no yes . . . . -0.367 . 0.034 . -0.875 . -2.322 -3.366 -2.604 11 . 7294 DSN HB2 . HB2 . . H . . N 0 . . . . no no . . . . 1.545 . 13.333 . -0.920 . 1.622 -2.208 0.368 12 . 7294 DSN HB3 . HB3 . . H . . N 0 . . . . no no . . . . 0.406 . 12.276 . -1.603 . 1.331 -1.339 -1.154 13 . 7294 DSN HG . HG . . H . . N 0 . . . . no no . . . . 0.818 . 11.734 . 0.657 . 1.917 -3.168 -1.952 14 . 7294 DSN 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 N CA no N 1 . 7294 DSN 2 . SING N H no N 2 . 7294 DSN 3 . SING N H2 no N 3 . 7294 DSN 4 . SING CA C no N 4 . 7294 DSN 5 . SING CA CB no N 5 . 7294 DSN 6 . SING CA HA no N 6 . 7294 DSN 7 . DOUB C O no N 7 . 7294 DSN 8 . SING C OXT no N 8 . 7294 DSN 9 . SING OXT HXT no N 9 . 7294 DSN 10 . SING CB OG no N 10 . 7294 DSN 11 . SING CB HB2 no N 11 . 7294 DSN 12 . SING CB HB3 no N 12 . 7294 DSN 13 . SING OG HG no N 13 . 7294 DSN stop_ save_ save_chem_comp_DSG _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DSG _Chem_comp.Entry_ID 7294 _Chem_comp.ID DSG _Chem_comp.Provenance . _Chem_comp.Name D-ASPARAGINE _Chem_comp.Type 'D-PEPTIDE LINKING' _Chem_comp.BMRB_code . _Chem_comp.PDB_code DSG _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2004-06-28 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code N _Chem_comp.Three_letter_code DSG _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 'C4 H8 N2 O3' _Chem_comp.Formula_weight 132.118 _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 yes _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1T5M _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 Tue Oct 11 11:45:55 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 C(C(C(=O)O)N)C(=O)N SMILES 'OpenEye OEToolkits' 1.5.0 7294 DSG C([C@H](C(=O)O)N)C(=O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 7294 DSG DCXYFEDJOCDNAF-UWTATZPHSA-N InChIKey InChI 1.03 7294 DSG InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m1/s1 InChI InChI 1.03 7294 DSG N[C@H](CC(N)=O)C(O)=O SMILES_CANONICAL CACTVS 3.341 7294 DSG N[CH](CC(N)=O)C(O)=O SMILES CACTVS 3.341 7294 DSG O=C(N)CC(N)C(=O)O SMILES ACDLabs 10.04 7294 DSG 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)-2,4-diamino-4-oxo-butanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 7294 DSG D-asparagine 'SYSTEMATIC NAME' ACDLabs 10.04 7294 DSG 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 N . N . . N . . N 0 . . . . no no . . . . 3.388 . -4.181 . 1.786 . 0.856 0.396 0.043 1 . 7294 DSG CA . CA . . C . . R 0 . . . . no no . . . . 3.907 . -2.888 . 1.256 . 1.491 1.310 -0.872 2 . 7294 DSG C . C . . C . . N 0 . . . . no no . . . . 3.208 . -2.284 . -0.013 . 0.564 2.493 -1.081 3 . 7294 DSG O . O . . O . . N 0 . . . . no no . . . . 2.968 . -1.076 . -0.019 . -0.146 2.993 -0.219 4 . 7294 DSG CB . CB . . C . . N 0 . . . . no no . . . . 4.024 . -1.899 . 2.455 . 2.883 1.733 -0.406 5 . 7294 DSG CG . CG . . C . . N 0 . . . . no no . . . . 2.746 . -1.720 . 3.308 . 3.596 2.635 -1.397 6 . 7294 DSG OD1 . OD1 . . O . . N 0 . . . . no no . . . . 2.803 . -1.420 . 4.499 . 3.951 3.776 -1.110 7 . 7294 DSG ND2 . ND2 . . N . . N 0 . . . . no no . . . . 1.573 . -1.908 . 2.722 . 3.816 2.047 -2.621 8 . 7294 DSG OXT . OXT . . O . . N 0 . . . . no yes . . . . . . . . . . 0.576 2.926 -2.369 9 . 7294 DSG H . H . . H . . N 0 . . . . no no . . . . 2.656 . -4.194 . 2.505 . -0.123 0.507 0.243 10 . 7294 DSG H2 . H2 . . H . . N 0 . . . . no yes . . . . 3.391 . -4.875 . 1.038 . 1.431 -0.200 0.615 11 . 7294 DSG HA . HA . . H . . N 0 . . . . no no . . . . 4.954 . -3.086 . 0.961 . 1.566 0.762 -1.819 12 . 7294 DSG HB2 . HB2 . . H . . N 0 . . . . no no . . . . 4.840 . -2.209 . 3.133 . 3.516 0.849 -0.262 13 . 7294 DSG HB3 . HB3 . . H . . N 0 . . . . no no . . . . 4.353 . -0.904 . 2.090 . 2.823 2.240 0.564 14 . 7294 DSG HD21 . HD21 . . H . . N 0 . . . . no no . . . . 1.582 . -2.082 . 1.711 . 4.289 2.551 -3.364 15 . 7294 DSG HD22 . HD22 . . H . . N 0 . . . . no no . . . . 0.747 . -1.867 . 3.330 . 3.521 1.099 -2.832 16 . 7294 DSG HXT . HXT . . H . . N 0 . . . . no yes . . . . -0.423 . 0.365 . -0.768 . -0.028 3.674 -2.563 17 . 7294 DSG 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 N CA no N 1 . 7294 DSG 2 . SING N H no N 2 . 7294 DSG 3 . SING N H2 no N 3 . 7294 DSG 4 . SING CA C no N 4 . 7294 DSG 5 . SING CA CB no N 5 . 7294 DSG 6 . SING CA HA no N 6 . 7294 DSG 7 . DOUB C O no N 7 . 7294 DSG 8 . SING C OXT no N 8 . 7294 DSG 9 . SING CB CG no N 9 . 7294 DSG 10 . SING CB HB2 no N 10 . 7294 DSG 11 . SING CB HB3 no N 11 . 7294 DSG 12 . DOUB CG OD1 no N 12 . 7294 DSG 13 . SING CG ND2 no N 13 . 7294 DSG 14 . SING ND2 HD21 no N 14 . 7294 DSG 15 . SING ND2 HD22 no N 15 . 7294 DSG 16 . SING OXT HXT no N 16 . 7294 DSG stop_ save_ save_chem_comp_AFC _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_AFC _Chem_comp.Entry_ID 7294 _Chem_comp.ID AFC _Chem_comp.Provenance . _Chem_comp.Name '(3R,12R)-3-amino-12-methyltetradecanoic acid' _Chem_comp.Type peptide-like _Chem_comp.BMRB_code . _Chem_comp.PDB_code AFC _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2006-09-27 _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 AFC _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 'C15 H31 N O2' _Chem_comp.Formula_weight 257.412 _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 2IGZ _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 Tue Oct 11 11:46:32 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 CCC(C)CCCCCCCCC(CC(=O)O)N SMILES 'OpenEye OEToolkits' 1.7.0 7294 AFC CC[C@@H](C)CCCCCCCC[C@H](CC(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 7294 AFC CC[C@@H](C)CCCCCCCC[C@@H](N)CC(O)=O SMILES_CANONICAL CACTVS 3.370 7294 AFC CC[CH](C)CCCCCCCC[CH](N)CC(O)=O SMILES CACTVS 3.370 7294 AFC HBVNJKJYXNNKPM-ZIAGYGMSSA-N InChIKey InChI 1.03 7294 AFC InChI=1S/C15H31NO2/c1-3-13(2)10-8-6-4-5-7-9-11-14(16)12-15(17)18/h13-14H,3-12,16H2,1-2H3,(H,17,18)/t13-,14-/m1/s1 InChI InChI 1.03 7294 AFC O=C(O)CC(N)CCCCCCCCC(C)CC SMILES ACDLabs 12.01 7294 AFC 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 '(3R,12R)-3-amino-12-methyltetradecanoic acid' 'SYSTEMATIC NAME' ACDLabs 12.01 7294 AFC '(3R,12R)-3-azanyl-12-methyl-tetradecanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.0 7294 AFC 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 N . N . . N . . N 0 . . . . no no . . . . 1.352 . 0.635 . -1.182 . 4.709 -1.358 -0.679 1 . 7294 AFC CA . CA . . C . . R 0 . . . . no no . . . . 0.427 . 1.191 . -2.148 . 4.595 -0.091 0.055 2 . 7294 AFC CB . CB . . C . . N 0 . . . . no no . . . . 0.288 . 2.719 . -1.944 . 3.301 0.618 -0.347 3 . 7294 AFC C . C . . C . . N 0 . . . . no no . . . . -1.126 . -0.726 . -2.628 . 7.057 0.159 0.226 4 . 7294 AFC O . O . . O . . N 0 . . . . no no . . . . -1.634 . -0.907 . -3.733 . 7.007 -0.904 0.798 5 . 7294 AFC CD . CD . . C . . N 0 . . . . no no . . . . -0.147 . 3.485 . -3.210 . 2.101 -0.219 0.101 6 . 7294 AFC CE . CE . . C . . N 0 . . . . no no . . . . -1.003 . 4.732 . -2.927 . 0.806 0.490 -0.301 7 . 7294 AFC CF . CF . . C . . N 0 . . . . no no . . . . -2.484 . 4.417 . -2.652 . -0.394 -0.347 0.147 8 . 7294 AFC CI . CI . . C . . N 0 . . . . no no . . . . -3.383 . 4.507 . -3.899 . -1.689 0.362 -0.256 9 . 7294 AFC CJ . CJ . . C . . N 0 . . . . no no . . . . -3.934 . 5.921 . -4.154 . -2.889 -0.475 0.193 10 . 7294 AFC CK . CK . . C . . N 0 . . . . no no . . . . -5.232 . 5.943 . -4.982 . -4.184 0.234 -0.210 11 . 7294 AFC CL . CL . . C . . N 0 . . . . no no . . . . -5.013 . 5.942 . -6.508 . -5.384 -0.603 0.239 12 . 7294 AFC CM . CM . . C . . R 0 . . . . no no . . . . -5.240 . 7.318 . -7.184 . -6.679 0.106 -0.164 13 . 7294 AFC CN2 . CN2 . . C . . N 0 . . . . no no . . . . -6.033 . 7.218 . -8.503 . -6.797 1.426 0.601 14 . 7294 AFC CN1 . CN1 . . C . . N 0 . . . . no no . . . . -3.880 . 8.043 . -7.350 . -7.874 -0.787 0.172 15 . 7294 AFC CO1 . CO1 . . C . . N 0 . . . . no no . . . . -2.932 . 7.423 . -8.386 . -9.159 -0.135 -0.343 16 . 7294 AFC CG . CG . . C . . N 0 . . . . no no . . . . -1.023 . 0.643 . -2.036 . 5.791 0.802 -0.281 17 . 7294 AFC H . H . . H . . N 0 . . . . no no . . . . 2.258 . 1.036 . -1.319 . 4.724 -1.198 -1.676 18 . 7294 AFC HA . HA . . H . . N 0 . . . . no no . . . . 0.856 . 0.911 . -3.121 . 4.582 -0.292 1.127 19 . 7294 AFC HG1 . HG1 . . H . . N 0 . . . . no no . . . . -1.306 . 0.595 . -0.974 . 5.857 0.931 -1.361 20 . 7294 AFC HG2 . HG2 . . H . . N 0 . . . . no no . . . . -1.703 . 1.318 . -2.576 . 5.663 1.775 0.194 21 . 7294 AFC HB2 . HB2 . . H . . N 0 . . . . no no . . . . -0.471 . 2.890 . -1.166 . 3.259 1.597 0.130 22 . 7294 AFC HB3 . HB3 . . H . . N 0 . . . . no no . . . . 1.267 . 3.110 . -1.630 . 3.274 0.739 -1.430 23 . 7294 AFC HD1 . HD1 . . H . . N 0 . . . . no no . . . . 0.761 . 3.810 . -3.739 . 2.142 -1.198 -0.376 24 . 7294 AFC HD2 . HD2 . . H . . N 0 . . . . no no . . . . -0.741 . 2.800 . -3.833 . 2.127 -0.340 1.184 25 . 7294 AFC HE1 . HE1 . . H . . N 0 . . . . no no . . . . -0.591 . 5.235 . -2.040 . 0.764 1.469 0.175 26 . 7294 AFC HE2 . HE2 . . H . . N 0 . . . . no no . . . . -0.952 . 5.388 . -3.808 . 0.780 0.611 -1.384 27 . 7294 AFC HF1 . HF1 . . H . . N 0 . . . . no no . . . . -2.547 . 3.391 . -2.261 . -0.353 -1.326 -0.330 28 . 7294 AFC HF2 . HF2 . . H . . N 0 . . . . no no . . . . -2.854 . 5.142 . -1.912 . -0.368 -0.468 1.230 29 . 7294 AFC HI1 . HI1 . . H . . N 0 . . . . no no . . . . -2.787 . 4.208 . -4.774 . -1.730 1.341 0.221 30 . 7294 AFC HI2 . HI2 . . H . . N 0 . . . . no no . . . . -4.236 . 3.827 . -3.757 . -1.715 0.483 -1.338 31 . 7294 AFC HJ1 . HJ1 . . H . . N 0 . . . . no no . . . . -4.144 . 6.386 . -3.179 . -2.847 -1.454 -0.284 32 . 7294 AFC HJ2 . HJ2 . . H . . N 0 . . . . no no . . . . -3.170 . 6.490 . -4.703 . -2.863 -0.596 1.276 33 . 7294 AFC HK1 . HK1 . . H . . N 0 . . . . no no . . . . -5.812 . 5.045 . -4.724 . -4.225 1.213 0.267 34 . 7294 AFC HK2 . HK2 . . H . . N 0 . . . . no no . . . . -5.784 . 6.858 . -4.721 . -4.210 0.356 -1.293 35 . 7294 AFC HL1 . HL1 . . H . . N 0 . . . . no no . . . . -3.974 . 5.638 . -6.700 . -5.342 -1.582 -0.238 36 . 7294 AFC HL2 . HL2 . . H . . N 0 . . . . no no . . . . -5.721 . 5.226 . -6.951 . -5.358 -0.724 1.321 37 . 7294 AFC HM . HM . . H . . N 0 . . . . no no . . . . -5.878 . 7.925 . -6.525 . -6.665 0.307 -1.235 38 . 7294 AFC HN21 . HN21 . . H . . N 0 . . . . no no . . . . -6.160 . 8.223 . -8.932 . -7.719 1.931 0.315 39 . 7294 AFC HN22 . HN22 . . H . . N 0 . . . . no no . . . . -5.484 . 6.583 . -9.214 . -6.810 1.224 1.672 40 . 7294 AFC HN23 . HN23 . . H . . N 0 . . . . no no . . . . -7.021 . 6.776 . -8.304 . -5.945 2.062 0.362 41 . 7294 AFC HN11 . HN11 . . H . . N 0 . . . . no no . . . . -4.090 . 9.075 . -7.666 . -7.746 -1.760 -0.302 42 . 7294 AFC HN12 . HN12 . . H . . N 0 . . . . no no . . . . -3.369 . 8.020 . -6.376 . -7.940 -0.916 1.253 43 . 7294 AFC HO11 . HO11 . . H . . N 0 . . . . no no . . . . -2.001 . 8.007 . -8.428 . -9.287 0.838 0.132 44 . 7294 AFC HO12 . HO12 . . H . . N 0 . . . . no no . . . . -2.702 . 6.387 . -8.098 . -9.094 -0.006 -1.423 45 . 7294 AFC HO13 . HO13 . . H . . N 0 . . . . no no . . . . -3.414 . 7.431 . -9.375 . -10.011 -0.771 -0.103 46 . 7294 AFC OXT . OXT . . O . . N 0 . . . . no yes . . . . -0.624 . -1.846 . -1.894 . 8.239 0.768 0.043 47 . 7294 AFC H2 . H2 . . H . . N 0 . . . . no yes . . . . 1.032 . 0.842 . -0.257 . 5.523 -1.876 -0.384 48 . 7294 AFC HXT . HXT . . H . . N 0 . . . . no yes . . . . -0.760 . -2.641 . -2.396 . 9.023 0.317 0.386 49 . 7294 AFC 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 N H no N 1 . 7294 AFC 2 . SING N CA no N 2 . 7294 AFC 3 . SING CA HA no N 3 . 7294 AFC 4 . SING CA CG no N 4 . 7294 AFC 5 . SING CA CB no N 5 . 7294 AFC 6 . SING CB HB2 no N 6 . 7294 AFC 7 . SING CB HB3 no N 7 . 7294 AFC 8 . SING CB CD no N 8 . 7294 AFC 9 . SING C CG no N 9 . 7294 AFC 10 . DOUB C O no N 10 . 7294 AFC 11 . SING CD HD1 no N 11 . 7294 AFC 12 . SING CD HD2 no N 12 . 7294 AFC 13 . SING CD CE no N 13 . 7294 AFC 14 . SING CE HE1 no N 14 . 7294 AFC 15 . SING CE HE2 no N 15 . 7294 AFC 16 . SING CE CF no N 16 . 7294 AFC 17 . SING CF HF1 no N 17 . 7294 AFC 18 . SING CF HF2 no N 18 . 7294 AFC 19 . SING CF CI no N 19 . 7294 AFC 20 . SING CI HI1 no N 20 . 7294 AFC 21 . SING CI HI2 no N 21 . 7294 AFC 22 . SING CI CJ no N 22 . 7294 AFC 23 . SING CJ HJ1 no N 23 . 7294 AFC 24 . SING CJ HJ2 no N 24 . 7294 AFC 25 . SING CJ CK no N 25 . 7294 AFC 26 . SING CK HK1 no N 26 . 7294 AFC 27 . SING CK HK2 no N 27 . 7294 AFC 28 . SING CK CL no N 28 . 7294 AFC 29 . SING CL HL1 no N 29 . 7294 AFC 30 . SING CL HL2 no N 30 . 7294 AFC 31 . SING CL CM no N 31 . 7294 AFC 32 . SING CM HM no N 32 . 7294 AFC 33 . SING CM CN2 no N 33 . 7294 AFC 34 . SING CM CN1 no N 34 . 7294 AFC 35 . SING CN2 HN21 no N 35 . 7294 AFC 36 . SING CN2 HN22 no N 36 . 7294 AFC 37 . SING CN2 HN23 no N 37 . 7294 AFC 38 . SING CN1 HN11 no N 38 . 7294 AFC 39 . SING CN1 HN12 no N 39 . 7294 AFC 40 . SING CN1 CO1 no N 40 . 7294 AFC 41 . SING CO1 HO11 no N 41 . 7294 AFC 42 . SING CO1 HO12 no N 42 . 7294 AFC 43 . SING CO1 HO13 no N 43 . 7294 AFC 44 . SING CG HG1 no N 44 . 7294 AFC 45 . SING CG HG2 no N 45 . 7294 AFC 46 . SING OXT C no N 46 . 7294 AFC 47 . SING H2 N no N 47 . 7294 AFC 48 . SING OXT HXT no N 48 . 7294 AFC stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 7294 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'bacillomycin Lc' . . . 1 $bacillomycin_Lc . protein 3 . . mM 0.2 . . . 7294 1 2 DMSO . . . . . . solvent 100 . . % . . . . 7294 1 stop_ save_ ####################### # Sample conditions # ####################### save_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode conditions_1 _Sample_condition_list.Entry_ID 7294 _Sample_condition_list.ID 1 _Sample_condition_list.Details 'DMSO is an aprotic solvent. The pH is not applicable.' 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 temperature 292 0.1 K 7294 1 stop_ save_ ############################ # Computer software used # ############################ save_Xwinnmr _Software.Sf_category software _Software.Sf_framecode Xwinnmr _Software.Entry_ID 7294 _Software.ID 1 _Software.Name xwinnmr _Software.Version . _Software.Details processing loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Bruker . . 7294 1 stop_ save_ save_Gifa _Software.Sf_category software _Software.Sf_framecode Gifa _Software.Entry_ID 7294 _Software.ID 2 _Software.Name GIFA _Software.Version 4.0 _Software.Details processing loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Marc-Andre Delsuc' . . 7294 2 stop_ save_ save_Molmol _Software.Sf_category software _Software.Sf_framecode Molmol _Software.Entry_ID 7294 _Software.ID 3 _Software.Name Molmol _Software.Version 2.4 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Reto Koradi' . . 7294 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_500_MHz_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode 500_MHz_spectrometer _NMR_spectrometer.Entry_ID 7294 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'Avance DRX' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ ############################# # NMR applied experiments # ############################# save_NMR_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode NMR_experiment_list _Experiment_list.Entry_ID 7294 _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 DQF-COSY no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . 1 $500_MHz_spectrometer . . . . . . . . . . . . . . . . 7294 1 2 'TOCSY (HOHAHA)' no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . 1 $500_MHz_spectrometer . . . . . . . . . . . . . . . . 7294 1 3 ROESY no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . 1 $500_MHz_spectrometer . . . . . . . . . . . . . . . . 7294 1 4 NOESY no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . 1 $500_MHz_spectrometer . . . . . . . . . . . . . . . . 7294 1 5 '1H13C HSQC' no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . 1 $500_MHz_spectrometer . . . . . . . . . . . . . . . . 7294 1 stop_ save_ save_DQF-COSY _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode DQF-COSY _NMR_spec_expt.Entry_ID 7294 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name DQF-COSY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $500_MHz_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $Xwinnmr _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_TOCSY_(HOHAHA) _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode TOCSY_(HOHAHA) _NMR_spec_expt.Entry_ID 7294 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name 'TOCSY (HOHAHA)' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $500_MHz_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_ROESY _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode ROESY _NMR_spec_expt.Entry_ID 7294 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name ROESY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $500_MHz_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NOESY _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NOESY _NMR_spec_expt.Entry_ID 7294 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name NOESY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $500_MHz_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_1H13C_HSQC _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode 1H13C_HSQC _NMR_spec_expt.Entry_ID 7294 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name '1H13C HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $500_MHz_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_referencing _Chem_shift_reference.Entry_ID 7294 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . . . . . . . 7294 1 H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . . . . . 7294 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 7294 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_referencing _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err 0.2 _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 DQF-COSY 1 $sample_1 isotropic 7294 1 2 'TOCSY (HOHAHA)' 1 $sample_1 isotropic 7294 1 3 ROESY 1 $sample_1 isotropic 7294 1 4 NOESY 1 $sample_1 isotropic 7294 1 5 '1H13C HSQC' 1 $sample_1 isotropic 7294 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $Xwinnmr . . 7294 1 2 $Gifa . . 7294 1 3 $Molmol . . 7294 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 ASN H H 1 7.90 0.02 . 1 . . . . 1 ASN H . 7294 1 2 . 1 1 1 1 ASN HA H 1 4.39 0.02 . 1 . . . . 1 ASN HA . 7294 1 3 . 1 1 1 1 ASN HB2 H 1 2.29 0.02 . 1 . . . . 1 ASN HB2 . 7294 1 4 . 1 1 1 1 ASN HB3 H 1 2.18 0.02 . 1 . . . . 1 ASN HB3 . 7294 1 5 . 1 1 1 1 ASN HD21 H 1 6.93 0.02 . 2 . . . . 1 ASN HD21 . 7294 1 6 . 1 1 1 1 ASN HD22 H 1 7.24 0.02 . 2 . . . . 1 ASN HD22 . 7294 1 7 . 1 1 1 1 ASN CA C 13 50.0 0.2 . 1 . . . . 1 ASN CA . 7294 1 8 . 1 1 1 1 ASN CB C 13 36.5 0.2 . 1 . . . . 1 ASN CB . 7294 1 9 . 1 1 2 2 DTY H H 1 8.29 0.02 . 1 . . . . 2 TYR H . 7294 1 10 . 1 1 2 2 DTY HA H 1 4.21 0.02 . 1 . . . . 2 TYR HA . 7294 1 11 . 1 1 2 2 DTY HB2 H 1 2.68 0.02 . 1 . . . . 2 TYR HB2 . 7294 1 12 . 1 1 2 2 DTY HB3 H 1 2.95 0.02 . 1 . . . . 2 TYR HB3 . 7294 1 13 . 1 1 2 2 DTY HD1 H 1 7.00 0.02 . 3 . . . . 2 TYR HD1 . 7294 1 14 . 1 1 2 2 DTY HD2 H 1 7.01 0.02 . 3 . . . . 2 TYR HD2 . 7294 1 15 . 1 1 2 2 DTY HE1 H 1 6.63 0.02 . 3 . . . . 2 TYR HE1 . 7294 1 16 . 1 1 2 2 DTY HE2 H 1 6.64 0.02 . 3 . . . . 2 TYR HE2 . 7294 1 17 . 1 1 2 2 DTY HH H 1 9.18 0.02 . 1 . . . . 2 TYR HH . 7294 1 18 . 1 1 2 2 DTY CA C 13 55.5 0.2 . 1 . . . . 2 TYR CA . 7294 1 19 . 1 1 2 2 DTY CB C 13 35.4 0.2 . 1 . . . . 2 TYR CB . 7294 1 20 . 1 1 2 2 DTY CD1 C 13 129.5 0.2 . 1 . . . . 2 TYR CD1 . 7294 1 21 . 1 1 2 2 DTY CD2 C 13 129.5 0.2 . 1 . . . . 2 TYR CD2 . 7294 1 22 . 1 1 2 2 DTY CE1 C 13 114.9 0.2 . 1 . . . . 2 TYR CE1 . 7294 1 23 . 1 1 2 2 DTY CE2 C 13 114.9 0.2 . 1 . . . . 2 TYR CE2 . 7294 1 24 . 1 1 3 3 DSG H H 1 8.01 0.02 . 1 . . . . 3 ASN H . 7294 1 25 . 1 1 3 3 DSG HA H 1 4.47 0.02 . 1 . . . . 3 ASN HA . 7294 1 26 . 1 1 3 3 DSG HB2 H 1 2.50 0.02 . 2 . . . . 3 ASN HB2 . 7294 1 27 . 1 1 3 3 DSG HB3 H 1 2.52 0.02 . 2 . . . . 3 ASN HB3 . 7294 1 28 . 1 1 3 3 DSG HD21 H 1 6.93 0.02 . 2 . . . . 3 ASN HD21 . 7294 1 29 . 1 1 3 3 DSG HD22 H 1 7.29 0.02 . 2 . . . . 3 ASN HD22 . 7294 1 30 . 1 1 3 3 DSG CA C 13 50.4 0.2 . 1 . . . . 3 ASN CA . 7294 1 31 . 1 1 3 3 DSG CB C 13 36.7 0.2 . 1 . . . . 3 ASN CB . 7294 1 32 . 1 1 4 4 SER H H 1 7.55 0.02 . 1 . . . . 4 SER H . 7294 1 33 . 1 1 4 4 SER HA H 1 4.24 0.02 . 1 . . . . 4 SER HA . 7294 1 34 . 1 1 4 4 SER HB2 H 1 3.58 0.02 . 2 . . . . 4 SER HB2 . 7294 1 35 . 1 1 4 4 SER HB3 H 1 3.59 0.02 . 2 . . . . 4 SER HB3 . 7294 1 36 . 1 1 4 4 SER HG H 1 4.92 0.02 . 1 . . . . 4 SER HG . 7294 1 37 . 1 1 4 4 SER CA C 13 54.8 0.2 . 1 . . . . 4 SER CA . 7294 1 38 . 1 1 4 4 SER CB C 13 61.1 0.2 . 1 . . . . 4 SER CB . 7294 1 39 . 1 1 5 5 GLU H H 1 7.97 0.02 . 1 . . . . 5 GLU H . 7294 1 40 . 1 1 5 5 GLU HA H 1 4.19 0.02 . 1 . . . . 5 GLU HA . 7294 1 41 . 1 1 5 5 GLU HB2 H 1 1.83 0.02 . 1 . . . . 5 GLU HB2 . 7294 1 42 . 1 1 5 5 GLU HB3 H 1 1.93 0.02 . 1 . . . . 5 GLU HB3 . 7294 1 43 . 1 1 5 5 GLU HG2 H 1 2.26 0.02 . 1 . . . . 5 GLU HG2 . 7294 1 44 . 1 1 5 5 GLU HG3 H 1 2.32 0.02 . 1 . . . . 5 GLU HG3 . 7294 1 45 . 1 1 5 5 GLU HE2 H 1 11.96 0.02 . 1 . . . . 5 GLU HE2 . 7294 1 46 . 1 1 5 5 GLU CA C 13 52.5 0.2 . 1 . . . . 5 GLU CA . 7294 1 47 . 1 1 5 5 GLU CB C 13 26.6 0.2 . 1 . . . . 5 GLU CB . 7294 1 48 . 1 1 5 5 GLU CG C 13 29.9 0.2 . 1 . . . . 5 GLU CG . 7294 1 49 . 1 1 6 6 DSN H H 1 8.14 0.02 . 1 . . . . 6 SER H . 7294 1 50 . 1 1 6 6 DSN HA H 1 4.34 0.02 . 1 . . . . 6 SER HA . 7294 1 51 . 1 1 6 6 DSN HB2 H 1 3.62 0.02 . 2 . . . . 6 SER HB2 . 7294 1 52 . 1 1 6 6 DSN HB3 H 1 3.57 0.02 . 2 . . . . 6 SER HB3 . 7294 1 53 . 1 1 6 6 DSN HG H 1 4.87 0.02 . 1 . . . . 6 SER HG . 7294 1 54 . 1 1 6 6 DSN CA C 13 55.0 0.2 . 1 . . . . 6 SER CA . 7294 1 55 . 1 1 6 6 DSN CB C 13 61.1 0.2 . 1 . . . . 6 SER CB . 7294 1 56 . 1 1 7 7 THR H H 1 7.70 0.02 . 1 . . . . 7 THR H . 7294 1 57 . 1 1 7 7 THR HA H 1 4.05 0.02 . 1 . . . . 7 THR HA . 7294 1 58 . 1 1 7 7 THR HB H 1 4.07 0.02 . 1 . . . . 7 THR HB . 7294 1 59 . 1 1 7 7 THR HG1 H 1 4.82 0.02 . 1 . . . . 7 THR HG1 . 7294 1 60 . 1 1 7 7 THR HG21 H 1 1.01 0.02 . 1 . . . . 7 THR HG2 . 7294 1 61 . 1 1 7 7 THR HG22 H 1 1.01 0.02 . 1 . . . . 7 THR HG2 . 7294 1 62 . 1 1 7 7 THR HG23 H 1 1.01 0.02 . 1 . . . . 7 THR HG2 . 7294 1 63 . 1 1 7 7 THR CA C 13 58.6 0.2 . 1 . . . . 7 THR CA . 7294 1 64 . 1 1 7 7 THR CB C 13 69.7 0.2 . 1 . . . . 7 THR CB . 7294 1 65 . 1 1 7 7 THR CG2 C 13 19.7 0.2 . 1 . . . . 7 THR CG2 . 7294 1 66 . 1 1 8 8 AFC H H 1 7.30 0.02 . 1 . . . . 8 AFA H . 7294 1 67 . 1 1 8 8 AFC CA C 13 40.8 0.2 . 1 . . . . 8 AFA CA . 7294 1 68 . 1 1 8 8 AFC HA2 H 1 2.27 0.02 . 2 . . . . 8 AFA HA2 . 7294 1 69 . 1 1 8 8 AFC HA3 H 1 2.27 0.02 . 2 . . . . 8 AFA HA3 . 7294 1 70 . 1 1 8 8 AFC CB C 13 46.1 0.2 . 1 . . . . 8 AFA CB . 7294 1 71 . 1 1 8 8 AFC HB H 1 3.97 0.02 . 1 . . . . 8 AFA HB . 7294 1 72 . 1 1 8 8 AFC CC C 13 33.7 0.2 . 1 . . . . 8 AFA CC . 7294 1 73 . 1 1 8 8 AFC HC2 H 1 1.35 0.02 . 2 . . . . 8 AFA HC2 . 7294 1 74 . 1 1 8 8 AFC HC3 H 1 1.37 0.02 . 2 . . . . 8 AFA HC3 . 7294 1 75 . 1 1 8 8 AFC CD C 13 31.3 0.2 . 1 . . . . 8 AFA CD . 7294 1 76 . 1 1 8 8 AFC HD2 H 1 1.19 0.07 . 4 . . . . 8 AFA HD2 . 7294 1 77 . 1 1 8 8 AFC HD3 H 1 1.19 0.07 . 4 . . . . 8 AFA HD3 . 7294 1 78 . 1 1 8 8 AFC CE C 13 29.1 0.2 . 1 . . . . 8 AFA CE . 7294 1 79 . 1 1 8 8 AFC HE2 H 1 1.19 0.07 . 4 . . . . 8 AFA HE2 . 7294 1 80 . 1 1 8 8 AFC HE3 H 1 1.19 0.07 . 4 . . . . 8 AFA HE3 . 7294 1 81 . 1 1 8 8 AFC HF2 H 1 1.19 0.07 . 4 . . . . 8 AFA HF2 . 7294 1 82 . 1 1 8 8 AFC HF3 H 1 1.19 0.07 . 4 . . . . 8 AFA HF3 . 7294 1 83 . 1 1 8 8 AFC HG2 H 1 1.19 0.07 . 4 . . . . 8 AFA HG2 . 7294 1 84 . 1 1 8 8 AFC HG3 H 1 1.19 0.07 . 4 . . . . 8 AFA HG3 . 7294 1 85 . 1 1 8 8 AFC HH2 H 1 1.19 0.07 . 4 . . . . 8 AFA HH2 . 7294 1 86 . 1 1 8 8 AFC HH3 H 1 1.19 0.07 . 4 . . . . 8 AFA HH3 . 7294 1 87 . 1 1 8 8 AFC HI2 H 1 1.19 0.07 . 4 . . . . 8 AFA HI2 . 7294 1 88 . 1 1 8 8 AFC HI3 H 1 1.19 0.07 . 4 . . . . 8 AFA HI3 . 7294 1 89 . 1 1 8 8 AFC HJ2 H 1 1.19 0.07 . 4 . . . . 8 AFA HJ2 . 7294 1 90 . 1 1 8 8 AFC HJ3 H 1 1.19 0.07 . 4 . . . . 8 AFA HJ3 . 7294 1 91 . 1 1 8 8 AFC HK2 H 1 1.19 0.07 . 4 . . . . 8 AFA HK2 . 7294 1 92 . 1 1 8 8 AFC HK3 H 1 1.19 0.07 . 4 . . . . 8 AFA HK3 . 7294 1 93 . 1 1 8 8 AFC HL2 H 1 1.19 0.07 . 4 . . . . 8 AFA HL2 . 7294 1 94 . 1 1 8 8 AFC HL3 H 1 1.19 0.07 . 4 . . . . 8 AFA HL3 . 7294 1 95 . 1 1 8 8 AFC CM C 13 13.6 0.2 . 1 . . . . 8 AFA CM . 7294 1 96 . 1 1 8 8 AFC HM2 H 1 0.85 0.02 . 2 . . . . 8 AFA HM2 . 7294 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 76 7294 1 1 77 7294 1 1 79 7294 1 1 80 7294 1 1 81 7294 1 1 82 7294 1 1 83 7294 1 1 84 7294 1 1 85 7294 1 1 86 7294 1 1 87 7294 1 1 88 7294 1 1 89 7294 1 1 90 7294 1 1 91 7294 1 1 92 7294 1 1 93 7294 1 1 94 7294 1 stop_ save_