data_7295 save_study_list _Study_list.Sf_category study_list _Study_list.Sf_framecode study_list _Study_list.Entry_ID 7295 _Study_list.ID 1 loop_ _Study.ID _Study.Name _Study.Type _Study.Details _Study.Entry_ID _Study.Study_list_ID 1 'NMR study of a synthetic analogue of bacillomycine Lc' 'Structure analysis' ; The data from the entries that make up this study were used to determine the structure of the synthetic analogue SCP [cyclo (Asp1-Tyr2-Asn3-Ser4-Gln5-Ser6-Thr7-betaAla8)] of the bacillomycin Lc ; 7295 1 stop_ loop_ _Study_keyword.Study_ID _Study_keyword.Keyword _Study_keyword.Entry_ID _Study_keyword.Study_list_ID . 'bacillomycin Lc' 7295 1 . 'NMR structure' 7295 1 . 'synthetic analogue' 7295 1 stop_ loop_ _Study_entry_list.Study_ID _Study_entry_list.BMRB_accession_code _Study_entry_list.BMRB_entry_description _Study_entry_list.Details _Study_entry_list.Entry_ID _Study_entry_list.Study_list_ID . 7294 'Assigned chemical shift entry' '13C and 1H chemical shift assignments' 7295 1 stop_ save_ ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 7295 _Entry.Title ; 1H chemical shift assignments and 3JHNHa coupling constants for the synthetic analogue SCP of the bacillomycin Lc. ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2006-09-14 _Entry.Accession_date 2006-09-14 _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 . . . 7295 2 Pascale Tsan . . . 7295 3 Valerie Noguera-Mazon . . . 7295 4 Francoise Besson . . . 7295 5 Jean-Marc Lancelin . . . 7295 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 7295 coupling_constants 1 7295 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 48 7295 'coupling constants' 8 7295 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 3 . . 2008-07-17 2006-09-14 update BMRB 'complete entry citation' 7295 2 . . 2006-12-20 2006-09-14 update author 'update the citation' 7295 1 . . 2006-10-20 2006-09-14 original author 'original release' 7295 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 7294 'Entry containing chemical shift assignments for the bacillomycin Lc' 7295 PDB 2IGZ 'BMRB Entry Tracking System' 7295 stop_ save_ ############### # Citations # ############### save_1 _Citation.Sf_category citations _Citation.Sf_framecode 1 _Citation.Entry_ID 7295 _Citation.ID 1 _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 'Spectrochemica Acta Part A' _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 2006 _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 Laurent Volpon . . . 7295 1 2 Pascale Tsan . . . 7295 1 3 Zsuzsa Majer . . . 7295 1 4 Elemer Vass . . . 7295 1 5 Miklos Hollosi . . . 7295 1 6 Valerie Noguera . . . 7295 1 7 Jean-Marc Lancelin . . . 7295 1 8 Francoise Besson . . . 7295 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID bacillomycin 7295 1 'Bacillus subtilis' 7295 1 CD 7295 1 FTIR 7295 1 iturins 7295 1 NMR 7295 1 stop_ save_ save_2 _Citation.Sf_category citations _Citation.Sf_framecode 2 _Citation.Entry_ID 7295 _Citation.ID 2 _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 finally found to be the bacillomycin Lc (see citation 1)' 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 . . . 7295 2 2 Francoise Besson . . . 7295 2 3 Jean-Marc Lancelin . . . 7295 2 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID antibiotics 7295 2 antifungals 7295 2 'bacillomycin L' 7295 2 NMR 7295 2 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 7295 _Assembly.ID 1 _Assembly.Name 'Synthetic Cyclo Peptide (SCP)' _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 866 _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 peptide' 7295 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 'Synthetic Cyclo Peptide (SCP)' 1 $SCP . . yes native no no . . . 7295 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 ASP 1 1 N . 1 . 1 BAL 8 8 C . . . . . . . . . . 7295 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 . . . . . . 7295 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_SCP _Entity.Sf_category entity _Entity.Sf_framecode SCP _Entity.Entry_ID 7295 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Synthetic Cyclic Peptide (SCP)' _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 (residues 8 being the beta Alanine) ; _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code DXXSQXTX _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'X = beta-Alanine' _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 866 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID SCP . 7295 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 . ASP . 7295 1 2 . DTY . 7295 1 3 . DSG . 7295 1 4 . SER . 7295 1 5 . GLN . 7295 1 6 . DSN . 7295 1 7 . THR . 7295 1 8 . BAL . 7295 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 . ASP 1 1 7295 1 . DTY 2 2 7295 1 . DSG 3 3 7295 1 . SER 4 4 7295 1 . GLN 5 5 7295 1 . DSN 6 6 7295 1 . THR 7 7 7295 1 . BAL 8 8 7295 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 7295 _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 $SCP . 1423 organism . 'Bacillus subtilis' 'B. subtilis' . . Eubacteria . Bacillus subtilis 'NCIB 8872' . . . . . . . . . . . . . . . . . . . . 7295 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 7295 _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 $SCP . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 7295 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 7295 _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 7295 DTY c1cc(ccc1C[C@H](C(=O)O)N)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 7295 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 7295 DTY N[C@H](Cc1ccc(O)cc1)C(O)=O SMILES_CANONICAL CACTVS 3.341 7295 DTY N[CH](Cc1ccc(O)cc1)C(O)=O SMILES CACTVS 3.341 7295 DTY O=C(O)C(N)Cc1ccc(O)cc1 SMILES ACDLabs 10.04 7295 DTY OUYCCCASQSFEME-MRVPVSSYSA-N InChIKey InChI 1.03 7295 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 7295 DTY D-tyrosine 'SYSTEMATIC NAME' ACDLabs 10.04 7295 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 . 7295 DTY CA . CA . . C . . R 0 . . . . no no . . . . 15.181 . 28.008 . 23.305 . 0.975 -1.255 1.008 2 . 7295 DTY C . C . . C . . N 0 . . . . no no . . . . 14.189 . 28.380 . 24.410 . 1.898 -2.463 0.937 3 . 7295 DTY O . O . . O . . N 0 . . . . no no . . . . 14.474 . 28.388 . 25.601 . 1.493 -3.601 0.722 4 . 7295 DTY CB . CB . . C . . N 0 . . . . no no . . . . 16.589 . 28.351 . 23.732 . 0.799 -0.646 -0.389 5 . 7295 DTY CG . CG . . C . . N 0 . . . . yes no . . . . 16.799 . 29.859 . 23.675 . 1.976 0.199 -0.815 6 . 7295 DTY CD1 . CD1 . . C . . N 0 . . . . yes no . . . . 16.896 . 30.486 . 22.435 . 1.983 1.552 -0.517 7 . 7295 DTY CD2 . CD2 . . C . . N 0 . . . . yes no . . . . 16.885 . 30.615 . 24.838 . 3.026 -0.394 -1.496 8 . 7295 DTY CE1 . CE1 . . C . . N 0 . . . . yes no . . . . 17.090 . 31.846 . 22.315 . 3.070 2.333 -0.911 9 . 7295 DTY CE2 . CE2 . . C . . N 0 . . . . yes no . . . . 17.074 . 31.987 . 24.703 . 4.113 0.387 -1.891 10 . 7295 DTY CZ . CZ . . C . . N 0 . . . . yes no . . . . 17.181 . 32.596 . 23.478 . 4.135 1.750 -1.598 11 . 7295 DTY OH . OH . . O . . N 0 . . . . no no . . . . 17.368 . 33.952 . 23.346 . 5.194 2.513 -1.984 12 . 7295 DTY OXT . OXT . . O . . N 0 . . . . no yes . . . . . . . . . . 3.211 -2.187 1.120 13 . 7295 DTY H . H . . H . . N 0 . . . . no no . . . . 15.663 . 26.324 . 22.322 . -1.096 -1.030 1.404 14 . 7295 DTY H2 . H2 . . H . . N 0 . . . . no yes . . . . 14.039 . 26.314 . 22.842 . -0.321 -2.297 2.324 15 . 7295 DTY HA . HA . . H . . N 0 . . . . no no . . . . 14.999 . 28.579 . 22.364 . 1.437 -0.541 1.700 16 . 7295 DTY HB2 . HB2 . . H . . N 0 . . . . no no . . . . 16.834 . 27.932 . 24.736 . 0.660 -1.437 -1.137 17 . 7295 DTY HB3 . HB3 . . H . . N 0 . . . . no no . . . . 17.352 . 27.800 . 23.134 . -0.121 -0.047 -0.427 18 . 7295 DTY HD1 . HD1 . . H . . N 0 . . . . no no . . . . 16.816 . 29.883 . 21.514 . 1.158 2.015 0.018 19 . 7295 DTY HD2 . HD2 . . H . . N 0 . . . . no no . . . . 16.806 . 30.143 . 25.831 . 3.018 -1.456 -1.729 20 . 7295 DTY HE1 . HE1 . . H . . N 0 . . . . no no . . . . 17.169 . 32.318 . 21.321 . 3.080 3.395 -0.680 21 . 7295 DTY HE2 . HE2 . . H . . N 0 . . . . no no . . . . 17.141 . 32.618 . 25.604 . 4.939 -0.073 -2.426 22 . 7295 DTY HH . HH . . H . . N 0 . . . . no no . . . . 17.430 . 34.465 . 24.142 . 5.722 2.770 -1.211 23 . 7295 DTY HXT . HXT . . H . . N 0 . . . . no yes . . . . -0.615 . 0.230 . 0.685 . 3.807 -2.964 1.068 24 . 7295 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 . 7295 DTY 2 . SING N H no N 2 . 7295 DTY 3 . SING N H2 no N 3 . 7295 DTY 4 . SING CA C no N 4 . 7295 DTY 5 . SING CA CB no N 5 . 7295 DTY 6 . SING CA HA no N 6 . 7295 DTY 7 . DOUB C O no N 7 . 7295 DTY 8 . SING C OXT no N 8 . 7295 DTY 9 . SING CB CG no N 9 . 7295 DTY 10 . SING CB HB2 no N 10 . 7295 DTY 11 . SING CB HB3 no N 11 . 7295 DTY 12 . DOUB CG CD1 yes N 12 . 7295 DTY 13 . SING CG CD2 yes N 13 . 7295 DTY 14 . SING CD1 CE1 yes N 14 . 7295 DTY 15 . SING CD1 HD1 no N 15 . 7295 DTY 16 . DOUB CD2 CE2 yes N 16 . 7295 DTY 17 . SING CD2 HD2 no N 17 . 7295 DTY 18 . DOUB CE1 CZ yes N 18 . 7295 DTY 19 . SING CE1 HE1 no N 19 . 7295 DTY 20 . SING CE2 CZ yes N 20 . 7295 DTY 21 . SING CE2 HE2 no N 21 . 7295 DTY 22 . SING CZ OH no N 22 . 7295 DTY 23 . SING OH HH no N 23 . 7295 DTY 24 . SING OXT HXT no N 24 . 7295 DTY stop_ save_ save_chem_comp_DSN _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DSN _Chem_comp.Entry_ID 7295 _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 7295 DSN C([C@H](C(=O)O)N)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 7295 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 7295 DSN MTCFGRXMJLQNBG-UWTATZPHSA-N InChIKey InChI 1.03 7295 DSN N[C@H](CO)C(O)=O SMILES_CANONICAL CACTVS 3.341 7295 DSN N[CH](CO)C(O)=O SMILES CACTVS 3.341 7295 DSN O=C(O)C(N)CO SMILES ACDLabs 10.04 7295 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 7295 DSN D-serine 'SYSTEMATIC NAME' ACDLabs 10.04 7295 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 . 7295 DSN CA . CA . . C . . R 0 . . . . no no . . . . 2.468 . 11.798 . -2.190 . -0.469 -2.117 -0.207 2 . 7295 DSN C . C . . C . . N 0 . . . . no no . . . . 1.876 . 11.853 . -3.600 . -1.299 -2.093 -1.474 3 . 7295 DSN O . O . . O . . N 0 . . . . no no . . . . 0.872 . 11.200 . -3.881 . -1.583 -1.087 -2.112 4 . 7295 DSN OXT . OXT . . O . . N 0 . . . . no yes . . . . . . . . . . -1.749 -3.331 -1.808 5 . 7295 DSN CB . CB . . C . . N 0 . . . . no no . . . . 1.430 . 12.251 . -1.161 . 1.014 -2.190 -0.542 6 . 7295 DSN OG . OG . . O . . N 0 . . . . no no . . . . 1.463 . 11.453 . 0.019 . 1.271 -3.390 -1.262 7 . 7295 DSN H . H . . H . . N 0 . . . . no no . . . . 3.333 . 10.418 . -0.960 . -1.409 -0.247 0.132 8 . 7295 DSN H2 . H2 . . H . . N 0 . . . . no yes . . . . 3.597 . 10.120 . -2.604 . -0.233 -0.692 1.345 9 . 7295 DSN HA . HA . . H . . N 0 . . . . no no . . . . 3.337 . 12.493 . -2.132 . -0.782 -2.950 0.431 10 . 7295 DSN HXT . HXT . . H . . N 0 . . . . no yes . . . . -0.367 . 0.034 . -0.875 . -2.322 -3.366 -2.604 11 . 7295 DSN HB2 . HB2 . . H . . N 0 . . . . no no . . . . 1.545 . 13.333 . -0.920 . 1.622 -2.208 0.368 12 . 7295 DSN HB3 . HB3 . . H . . N 0 . . . . no no . . . . 0.406 . 12.276 . -1.603 . 1.331 -1.339 -1.154 13 . 7295 DSN HG . HG . . H . . N 0 . . . . no no . . . . 0.818 . 11.734 . 0.657 . 1.917 -3.168 -1.952 14 . 7295 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 . 7295 DSN 2 . SING N H no N 2 . 7295 DSN 3 . SING N H2 no N 3 . 7295 DSN 4 . SING CA C no N 4 . 7295 DSN 5 . SING CA CB no N 5 . 7295 DSN 6 . SING CA HA no N 6 . 7295 DSN 7 . DOUB C O no N 7 . 7295 DSN 8 . SING C OXT no N 8 . 7295 DSN 9 . SING OXT HXT no N 9 . 7295 DSN 10 . SING CB OG no N 10 . 7295 DSN 11 . SING CB HB2 no N 11 . 7295 DSN 12 . SING CB HB3 no N 12 . 7295 DSN 13 . SING OG HG no N 13 . 7295 DSN stop_ save_ save_chem_comp_DSG _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DSG _Chem_comp.Entry_ID 7295 _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 7295 DSG C([C@H](C(=O)O)N)C(=O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 7295 DSG DCXYFEDJOCDNAF-UWTATZPHSA-N InChIKey InChI 1.03 7295 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 7295 DSG N[C@H](CC(N)=O)C(O)=O SMILES_CANONICAL CACTVS 3.341 7295 DSG N[CH](CC(N)=O)C(O)=O SMILES CACTVS 3.341 7295 DSG O=C(N)CC(N)C(=O)O SMILES ACDLabs 10.04 7295 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 7295 DSG D-asparagine 'SYSTEMATIC NAME' ACDLabs 10.04 7295 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 . 7295 DSG CA . CA . . C . . R 0 . . . . no no . . . . 3.907 . -2.888 . 1.256 . 1.491 1.310 -0.872 2 . 7295 DSG C . C . . C . . N 0 . . . . no no . . . . 3.208 . -2.284 . -0.013 . 0.564 2.493 -1.081 3 . 7295 DSG O . O . . O . . N 0 . . . . no no . . . . 2.968 . -1.076 . -0.019 . -0.146 2.993 -0.219 4 . 7295 DSG CB . CB . . C . . N 0 . . . . no no . . . . 4.024 . -1.899 . 2.455 . 2.883 1.733 -0.406 5 . 7295 DSG CG . CG . . C . . N 0 . . . . no no . . . . 2.746 . -1.720 . 3.308 . 3.596 2.635 -1.397 6 . 7295 DSG OD1 . OD1 . . O . . N 0 . . . . no no . . . . 2.803 . -1.420 . 4.499 . 3.951 3.776 -1.110 7 . 7295 DSG ND2 . ND2 . . N . . N 0 . . . . no no . . . . 1.573 . -1.908 . 2.722 . 3.816 2.047 -2.621 8 . 7295 DSG OXT . OXT . . O . . N 0 . . . . no yes . . . . . . . . . . 0.576 2.926 -2.369 9 . 7295 DSG H . H . . H . . N 0 . . . . no no . . . . 2.656 . -4.194 . 2.505 . -0.123 0.507 0.243 10 . 7295 DSG H2 . H2 . . H . . N 0 . . . . no yes . . . . 3.391 . -4.875 . 1.038 . 1.431 -0.200 0.615 11 . 7295 DSG HA . HA . . H . . N 0 . . . . no no . . . . 4.954 . -3.086 . 0.961 . 1.566 0.762 -1.819 12 . 7295 DSG HB2 . HB2 . . H . . N 0 . . . . no no . . . . 4.840 . -2.209 . 3.133 . 3.516 0.849 -0.262 13 . 7295 DSG HB3 . HB3 . . H . . N 0 . . . . no no . . . . 4.353 . -0.904 . 2.090 . 2.823 2.240 0.564 14 . 7295 DSG HD21 . HD21 . . H . . N 0 . . . . no no . . . . 1.582 . -2.082 . 1.711 . 4.289 2.551 -3.364 15 . 7295 DSG HD22 . HD22 . . H . . N 0 . . . . no no . . . . 0.747 . -1.867 . 3.330 . 3.521 1.099 -2.832 16 . 7295 DSG HXT . HXT . . H . . N 0 . . . . no yes . . . . -0.423 . 0.365 . -0.768 . -0.028 3.674 -2.563 17 . 7295 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 . 7295 DSG 2 . SING N H no N 2 . 7295 DSG 3 . SING N H2 no N 3 . 7295 DSG 4 . SING CA C no N 4 . 7295 DSG 5 . SING CA CB no N 5 . 7295 DSG 6 . SING CA HA no N 6 . 7295 DSG 7 . DOUB C O no N 7 . 7295 DSG 8 . SING C OXT no N 8 . 7295 DSG 9 . SING CB CG no N 9 . 7295 DSG 10 . SING CB HB2 no N 10 . 7295 DSG 11 . SING CB HB3 no N 11 . 7295 DSG 12 . DOUB CG OD1 no N 12 . 7295 DSG 13 . SING CG ND2 no N 13 . 7295 DSG 14 . SING ND2 HD21 no N 14 . 7295 DSG 15 . SING ND2 HD22 no N 15 . 7295 DSG 16 . SING OXT HXT no N 16 . 7295 DSG stop_ save_ save_chem_comp_BAL _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_BAL _Chem_comp.Entry_ID 7295 _Chem_comp.ID BAL _Chem_comp.Provenance . _Chem_comp.Name BETA-ALANINE _Chem_comp.Type peptide-like _Chem_comp.BMRB_code . _Chem_comp.PDB_code BAL _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 . _Chem_comp.Three_letter_code BAL _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 O2' _Chem_comp.Formula_weight 89.093 _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 no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1MCE _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 11:58:38 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(CN)C(=O)O SMILES 'OpenEye OEToolkits' 1.7.0 7295 BAL C(CN)C(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 7295 BAL InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6) InChI InChI 1.03 7295 BAL NCCC(O)=O SMILES CACTVS 3.370 7295 BAL NCCC(O)=O SMILES_CANONICAL CACTVS 3.370 7295 BAL O=C(O)CCN SMILES ACDLabs 12.01 7295 BAL UCMIRNVEIXFBKS-UHFFFAOYSA-N InChIKey InChI 1.03 7295 BAL 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 '3-azanylpropanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.0 7295 BAL beta-alanine 'SYSTEMATIC NAME' ACDLabs 12.01 7295 BAL 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 . . . . 25.745 . -29.140 . 82.521 . 2.716 -0.247 -0.035 1 . 7295 BAL CB . CB . . C . . N 0 . . . . no no . . . . 26.010 . -30.369 . 81.740 . 1.400 0.405 -0.014 2 . 7295 BAL CA . CA . . C . . N 0 . . . . no no . . . . 24.667 . -30.987 . 81.251 . 0.302 -0.661 -0.022 3 . 7295 BAL C . C . . C . . N 0 . . . . no no . . . . 23.931 . -30.239 . 80.158 . -1.048 0.008 0.000 4 . 7295 BAL O . O . . O . . N 0 . . . . no no . . . . 24.209 . -29.153 . 79.662 . -1.124 1.214 0.020 5 . 7295 BAL OXT . OXT . . O . . N 0 . . . . no yes . . . . 23.529 . -31.208 . 79.500 . -2.165 -0.735 -0.003 6 . 7295 BAL H . H . . H . . N 0 . . . . no no . . . . 26.611 . -28.749 . 82.832 . 3.458 0.436 -0.031 7 . 7295 BAL H2 . H2 . . H . . N 0 . . . . no yes . . . . 25.267 . -28.476 . 81.946 . 2.813 -0.891 0.735 8 . 7295 BAL HB3 . HB3 . . H . . N 0 . . . . no no . . . . 26.634 . -30.119 . 80.869 . 1.310 1.013 0.887 9 . 7295 BAL HB2 . HB2 . . H . . N 0 . . . . no no . . . . 26.536 . -31.097 . 82.375 . 1.295 1.041 -0.893 10 . 7295 BAL HA1 . HA1 . . H . . N 0 . . . . no no . . . . 24.895 . -31.990 . 80.860 . 0.392 -1.268 -0.923 11 . 7295 BAL HA2 . HA2 . . H . . N 0 . . . . no no . . . . 23.996 . -31.032 . 82.121 . 0.407 -1.297 0.857 12 . 7295 BAL HXT . HXT . . H . . N 0 . . . . no yes . . . . 23.477 . -30.969 . 78.582 . -3.008 -0.261 0.012 13 . 7295 BAL 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 CB no N 1 . 7295 BAL 2 . SING N H no N 2 . 7295 BAL 3 . SING N H2 no N 3 . 7295 BAL 4 . SING CB CA no N 4 . 7295 BAL 5 . SING CB HB3 no N 5 . 7295 BAL 6 . SING CB HB2 no N 6 . 7295 BAL 7 . SING CA C no N 7 . 7295 BAL 8 . SING CA HA1 no N 8 . 7295 BAL 9 . SING CA HA2 no N 9 . 7295 BAL 10 . DOUB C O no N 10 . 7295 BAL 11 . SING C OXT no N 11 . 7295 BAL 12 . SING OXT HXT no N 12 . 7295 BAL stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 7295 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'solubilized in dmso-d6 due to the very low solubility in water.' _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 'Synthetic Cyclic Peptide (SCP)' . . . 1 $SCP . protein 6 . . mM 0.2 . . . 7295 1 2 dmso-d6 . . . . . . solvent 100 . . % . . . . 7295 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 7295 _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 7295 1 stop_ save_ ############################ # Computer software used # ############################ save_Xwinnmr _Software.Sf_category software _Software.Sf_framecode Xwinnmr _Software.Entry_ID 7295 _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 . . 7295 1 stop_ save_ save_gifa_v4.0 _Software.Sf_category software _Software.Sf_framecode gifa_v4.0 _Software.Entry_ID 7295 _Software.ID 2 _Software.Name GIFA _Software.Version 4.0 _Software.Details 'processing & analyzing' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Marc-Andre Delsuc' . . 7295 2 stop_ save_ save_Molmol _Software.Sf_category software _Software.Sf_framecode Molmol _Software.Entry_ID 7295 _Software.ID 3 _Software.Name Molmol _Software.Version 2.4 _Software.Details 'Structure visualization' 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 7295 _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 7295 _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 . . . . . . . . . . . . . . . . 7295 1 2 'TOCSY (HOHAHA)' no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . 1 $500_MHz_spectrometer . . . . . . . . . . . . . . . . 7295 1 3 ROESY no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . 1 $500_MHz_spectrometer . . . . . . . . . . . . . . . . 7295 1 4 NOESY no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . 1 $500_MHz_spectrometer . . . . . . . . . . . . . . . . 7295 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 7295 _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 . _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_TOCSY_(HOHAHA) _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode TOCSY_(HOHAHA) _NMR_spec_expt.Entry_ID 7295 _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 7295 _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 7295 _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 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_ #################### # 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 7295 _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 H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . . . . . 7295 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 7295 _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 0.02 _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 DQF-COSY 1 $sample_1 isotropic 7295 1 2 'TOCSY (HOHAHA)' 1 $sample_1 isotropic 7295 1 3 ROESY 1 $sample_1 isotropic 7295 1 4 NOESY 1 $sample_1 isotropic 7295 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 2 $gifa_v4.0 . . 7295 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 ASP H H 1 8.28 0.02 . 1 . . . . 1 ASP H . 7295 1 2 . 1 1 1 1 ASP HA H 1 4.43 0.02 . 1 . . . . 1 ASP HA . 7295 1 3 . 1 1 1 1 ASP HB2 H 1 2.32 0.02 . 2 . . . . 1 ASP HB2 . 7295 1 4 . 1 1 1 1 ASP HB3 H 1 2.38 0.02 . 2 . . . . 1 ASP HB3 . 7295 1 5 . 1 1 1 1 ASP HD2 H 1 12.30 0.02 . 1 . . . . 1 ASP HD2 . 7295 1 6 . 1 1 2 2 DTY H H 1 8.56 0.02 . 1 . . . . 2 TYR H . 7295 1 7 . 1 1 2 2 DTY HA H 1 4.31 0.02 . 1 . . . . 2 TYR HA . 7295 1 8 . 1 1 2 2 DTY HB2 H 1 3.00 0.02 . 1 . . . . 2 TYR HB2 . 7295 1 9 . 1 1 2 2 DTY HB3 H 1 2.69 0.02 . 1 . . . . 2 TYR HB3 . 7295 1 10 . 1 1 2 2 DTY HD1 H 1 7.00 0.02 . 3 . . . . 2 TYR HD1 . 7295 1 11 . 1 1 2 2 DTY HD2 H 1 7.06 0.02 . 3 . . . . 2 TYR HD2 . 7295 1 12 . 1 1 2 2 DTY HE1 H 1 6.65 0.02 . 3 . . . . 2 TYR HE1 . 7295 1 13 . 1 1 2 2 DTY HE2 H 1 6.66 0.02 . 3 . . . . 2 TYR HE2 . 7295 1 14 . 1 1 2 2 DTY HH H 1 9.19 0.02 . 1 . . . . 2 TYR HH . 7295 1 15 . 1 1 3 3 DSG H H 1 8.03 0.02 . 1 . . . . 3 ASN H . 7295 1 16 . 1 1 3 3 DSG HA H 1 4.51 0.02 . 1 . . . . 3 ASN HA . 7295 1 17 . 1 1 3 3 DSG HB2 H 1 2.51 0.02 . 2 . . . . 3 ASN HB2 . 7295 1 18 . 1 1 3 3 DSG HB3 H 1 2.64 0.02 . 2 . . . . 3 ASN HB3 . 7295 1 19 . 1 1 3 3 DSG HD21 H 1 6.97 0.02 . 2 . . . . 3 ASN HD21 . 7295 1 20 . 1 1 3 3 DSG HD22 H 1 7.37 0.02 . 2 . . . . 3 ASN HD22 . 7295 1 21 . 1 1 4 4 SER H H 1 7.76 0.02 . 1 . . . . 4 SER H . 7295 1 22 . 1 1 4 4 SER HA H 1 4.10 0.02 . 1 . . . . 4 SER HA . 7295 1 23 . 1 1 4 4 SER HB2 H 1 3.64 0.02 . 1 . . . . 4 SER HB2 . 7295 1 24 . 1 1 4 4 SER HB3 H 1 3.64 0.02 . 1 . . . . 4 SER HB3 . 7295 1 25 . 1 1 5 5 GLN H H 1 7.91 0.02 . 1 . . . . 5 GLN H . 7295 1 26 . 1 1 5 5 GLN HA H 1 4.16 0.02 . 1 . . . . 5 GLN HA . 7295 1 27 . 1 1 5 5 GLN HB2 H 1 1.87 0.02 . 1 . . . . 5 GLN HB2 . 7295 1 28 . 1 1 5 5 GLN HB3 H 1 1.96 0.02 . 1 . . . . 5 GLN HB3 . 7295 1 29 . 1 1 5 5 GLN HG2 H 1 2.12 0.02 . 2 . . . . 5 GLN HG2 . 7295 1 30 . 1 1 5 5 GLN HG3 H 1 2.16 0.02 . 2 . . . . 5 GLN HG3 . 7295 1 31 . 1 1 5 5 GLN HE21 H 1 6.84 0.02 . 2 . . . . 5 GLN HE21 . 7295 1 32 . 1 1 5 5 GLN HE22 H 1 7.30 0.02 . 2 . . . . 5 GLN HE22 . 7295 1 33 . 1 1 6 6 DSN H H 1 7.81 0.02 . 1 . . . . 6 SER H . 7295 1 34 . 1 1 6 6 DSN HA H 1 4.36 0.02 . 1 . . . . 6 SER HA . 7295 1 35 . 1 1 6 6 DSN HB2 H 1 3.56 0.02 . 1 . . . . 6 SER HB2 . 7295 1 36 . 1 1 6 6 DSN HB3 H 1 3.56 0.02 . 1 . . . . 6 SER HB3 . 7295 1 37 . 1 1 7 7 THR H H 1 7.75 0.02 . 1 . . . . 7 THR H . 7295 1 38 . 1 1 7 7 THR HA H 1 4.01 0.02 . 1 . . . . 7 THR HA . 7295 1 39 . 1 1 7 7 THR HB H 1 4.23 0.02 . 1 . . . . 7 THR HB . 7295 1 40 . 1 1 7 7 THR HG1 H 1 4.87 0.02 . 1 . . . . 7 THR HG1 . 7295 1 41 . 1 1 7 7 THR HG21 H 1 1.04 0.02 . 1 . . . . 7 THR HG2 . 7295 1 42 . 1 1 7 7 THR HG22 H 1 1.04 0.02 . 1 . . . . 7 THR HG2 . 7295 1 43 . 1 1 7 7 THR HG23 H 1 1.04 0.02 . 1 . . . . 7 THR HG2 . 7295 1 44 . 1 1 8 8 BAL H H 1 7.16 0.02 . 1 . . . . 8 BAL H . 7295 1 45 . 1 1 8 8 BAL HA1 H 1 2.32 0.02 . 2 . . . . 8 BAL HA2 . 7295 1 46 . 1 1 8 8 BAL HA2 H 1 2.32 0.02 . 2 . . . . 8 BAL HA3 . 7295 1 47 . 1 1 8 8 BAL HB2 H 1 3.29 0.02 . 2 . . . . 8 BAL HB2 . 7295 1 48 . 1 1 8 8 BAL HB3 H 1 3.40 0.02 . 2 . . . . 8 BAL HB3 . 7295 1 stop_ save_ ######################## # Coupling constants # ######################## save_J_coupling_list_1 _Coupling_constant_list.Sf_category coupling_constants _Coupling_constant_list.Sf_framecode J_coupling_list_1 _Coupling_constant_list.Entry_ID 7295 _Coupling_constant_list.ID 1 _Coupling_constant_list.Sample_condition_list_ID 1 _Coupling_constant_list.Sample_condition_list_label $conditions_1 _Coupling_constant_list.Spectrometer_frequency_1H 500 _Coupling_constant_list.Details . _Coupling_constant_list.Text_data_format . _Coupling_constant_list.Text_data . loop_ _Coupling_constant_experiment.Experiment_ID _Coupling_constant_experiment.Experiment_name _Coupling_constant_experiment.Sample_ID _Coupling_constant_experiment.Sample_label _Coupling_constant_experiment.Sample_state _Coupling_constant_experiment.Entry_ID _Coupling_constant_experiment.Coupling_constant_list_ID 1 DQF-COSY 1 $sample_1 isotropic 7295 1 4 NOESY 1 $sample_1 isotropic 7295 1 stop_ loop_ _Coupling_constant_software.Software_ID _Coupling_constant_software.Software_label _Coupling_constant_software.Method_ID _Coupling_constant_software.Method_label _Coupling_constant_software.Entry_ID _Coupling_constant_software.Coupling_constant_list_ID 2 $gifa_v4.0 . . 7295 1 stop_ loop_ _Coupling_constant.ID _Coupling_constant.Code _Coupling_constant.Assembly_atom_ID_1 _Coupling_constant.Entity_assembly_ID_1 _Coupling_constant.Entity_ID_1 _Coupling_constant.Comp_index_ID_1 _Coupling_constant.Seq_ID_1 _Coupling_constant.Comp_ID_1 _Coupling_constant.Atom_ID_1 _Coupling_constant.Atom_type_1 _Coupling_constant.Atom_isotope_number_1 _Coupling_constant.Ambiguity_code_1 _Coupling_constant.Assembly_atom_ID_2 _Coupling_constant.Entity_assembly_ID_2 _Coupling_constant.Entity_ID_2 _Coupling_constant.Comp_index_ID_2 _Coupling_constant.Seq_ID_2 _Coupling_constant.Comp_ID_2 _Coupling_constant.Atom_ID_2 _Coupling_constant.Atom_type_2 _Coupling_constant.Atom_isotope_number_2 _Coupling_constant.Ambiguity_code_2 _Coupling_constant.Val _Coupling_constant.Val_min _Coupling_constant.Val_max _Coupling_constant.Val_err _Coupling_constant.Resonance_ID_1 _Coupling_constant.Resonance_ID_2 _Coupling_constant.Auth_entity_assembly_ID_1 _Coupling_constant.Auth_seq_ID_1 _Coupling_constant.Auth_comp_ID_1 _Coupling_constant.Auth_atom_ID_1 _Coupling_constant.Auth_entity_assembly_ID_2 _Coupling_constant.Auth_seq_ID_2 _Coupling_constant.Auth_comp_ID_2 _Coupling_constant.Auth_atom_ID_2 _Coupling_constant.Details _Coupling_constant.Entry_ID _Coupling_constant.Coupling_constant_list_ID 1 3JHNHA . 1 1 1 1 ASP H H 1 . . 1 1 1 1 ASP HA H 1 . 5.8 . . 0.3 . . . . . . . . . . . 7295 1 2 3JHNHA . 1 1 2 2 DTY H H 1 . . 1 1 2 2 DTY HA H 1 . 7.8 . . 0.3 . . . . . . . . . . . 7295 1 3 3JHNHA . 1 1 3 3 DSG H H 1 . . 1 1 3 3 DSG HA H 1 . 6.6 . . 0.3 . . . . . . . . . . . 7295 1 4 3JHNHA . 1 1 4 4 SER H H 1 . . 1 1 4 4 SER HA H 1 . 7.0 . . 0.3 . . . . . . . . . . . 7295 1 5 3JHNHA . 1 1 5 5 GLN H H 1 . . 1 1 5 5 GLN HA H 1 . 7.0 . . 0.3 . . . . . . . . . . . 7295 1 6 3JHNHA . 1 1 6 6 DSN H H 1 . . 1 1 6 6 DSN HA H 1 . 6.5 . . 0.3 . . . . . . . . . . . 7295 1 7 3JHNHA . 1 1 7 7 THR H H 1 . . 1 1 7 7 THR HA H 1 . 7.0 . . 0.3 . . . . . . . . . . . 7295 1 8 3JHNHA . 1 1 8 8 BAL H H 1 . . 1 1 8 8 BAL HA H 1 . 5.5 . . 0.3 . . . . . . . . . . . 7295 1 stop_ save_