data_19619 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19619 _Entry.Title ; Structure and NMR assignments of lantibiotic NAI-107 in DPC micelles ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2013-11-18 _Entry.Accession_date 2013-11-18 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Daniela Munch . . . 19619 2 Anna Muller . . . 19619 3 Tanja Schneider . . . 19619 4 Bastian Kohl . . . 19619 5 Michaela Wenzel . . . 19619 6 Julia Bandow . . . 19619 7 Sonia Maffioli . . . 19619 8 Margherita Sosio . . . 19619 9 Stefano Donadio . . . 19619 10 Reinhard Wimmer . . . 19619 11 Hans-Georg Sahl . . . 19619 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 19619 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID lantibiotic . 19619 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19619 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 40 19619 '1H chemical shifts' 114 19619 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 . . 2014-04-30 2013-11-18 update BMRB 'update entry citation' 19619 1 . . 2014-03-03 2013-11-18 original author 'original release' 19619 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2MH5 'BMRB Entry Tracking System' 19619 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 19619 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 24627484 _Citation.Full_citation . _Citation.Title 'The Lantibiotic NAI-107 Binds to Bactoprenol-bound Cell Wall Precursors and Impairs Membrane Functions.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full 'The Journal of biological chemistry' _Citation.Journal_volume 289 _Citation.Journal_issue 17 _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 12063 _Citation.Page_last 12076 _Citation.Year 2014 _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 Daniela Munch . . . 19619 1 2 Anna Muller . . . 19619 1 3 Tanja Schneider . . . 19619 1 4 Bastian Kohl . . . 19619 1 5 Michaela Wenzel . . . 19619 1 6 'Julia Elisabeth' Bandow . . . 19619 1 7 Sonia Maffioli . . . 19619 1 8 Margherita Sosio . . . 19619 1 9 Stefano Donadio . . . 19619 1 10 Reinhard Wimmer . . . 19619 1 11 Hans-Georg Sahl . . . 19619 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19619 _Assembly.ID 1 _Assembly.Name 'lantibiotic NAI-107' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'lantibiotic NAI-107' 1 $entity_1 A . yes native no no . . . 19619 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 19619 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID P _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; VXXXXLCXPGCTXXGGGXNC XFCX ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer yes _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 24 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all other bound' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2003.355 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'The CYS residues are all involved in lanthionine rings (thioether bridges).' _Entity.DB_query_date . _Entity.DB_query_revised_last_date . 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 . VAL . 19619 1 2 . DBU . 19619 1 3 . DAL . 19619 1 4 . 5CW . 19619 1 5 . DHA . 19619 1 6 . LEU . 19619 1 7 . CYS . 19619 1 8 . DBB . 19619 1 9 . PRO . 19619 1 10 . GLY . 19619 1 11 . CYS . 19619 1 12 . THR . 19619 1 13 . DAL . 19619 1 14 . HYP . 19619 1 15 . GLY . 19619 1 16 . GLY . 19619 1 17 . GLY . 19619 1 18 . DAL . 19619 1 19 . ASN . 19619 1 20 . CYS . 19619 1 21 . DAL . 19619 1 22 . PHE . 19619 1 23 . CYS . 19619 1 24 . TEE . 19619 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 . VAL 1 1 19619 1 . DBU 2 2 19619 1 . DAL 3 3 19619 1 . 5CW 4 4 19619 1 . DHA 5 5 19619 1 . LEU 6 6 19619 1 . CYS 7 7 19619 1 . DBB 8 8 19619 1 . PRO 9 9 19619 1 . GLY 10 10 19619 1 . CYS 11 11 19619 1 . THR 12 12 19619 1 . DAL 13 13 19619 1 . HYP 14 14 19619 1 . GLY 15 15 19619 1 . GLY 16 16 19619 1 . GLY 17 17 19619 1 . DAL 18 18 19619 1 . ASN 19 19 19619 1 . CYS 20 20 19619 1 . DAL 21 21 19619 1 . PHE 22 22 19619 1 . CYS 23 23 19619 1 . TEE 24 24 19619 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 19619 _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 $entity_1 . 415003 organism . Microbispora 'Microbispora sp. 107891' . . Bacteria . Microbispora 'Microbispora sp. 107891' . . . . . . . . . . . . . . . . . . . . . 19619 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 19619 _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 $entity_1 . 'purified from the natural source' Microbispora . . . . . . . . . . . . . . . . . . . . . N/A . . . . . . 19619 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_DBU _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DBU _Chem_comp.Entry_ID 19619 _Chem_comp.ID DBU _Chem_comp.Provenance PDB _Chem_comp.Name '(2Z)-2-AMINOBUT-2-ENOIC ACID' _Chem_comp.Type 'PEPTIDE LINKING' _Chem_comp.BMRB_code DBU _Chem_comp.PDB_code DBU _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code T _Chem_comp.Three_letter_code DBU _Chem_comp.Number_atoms_all 14 _Chem_comp.Number_atoms_nh 7 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C4H7NO2/c1-2-3(5)4(6)7/h2H,5H2,1H3,(H,6,7)/b3-2- _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 THR _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 Z-DEHYDROBUTYRINE _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C4 H7 N O2' _Chem_comp.Formula_weight 101.104 _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 . _Chem_comp.Processing_site EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID C\C=C(\C(=O)O)/N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 19619 DBU CC=C(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 19619 DBU C\C=C(/N)C(O)=O SMILES_CANONICAL CACTVS 3.341 19619 DBU CC=C(N)C(O)=O SMILES CACTVS 3.341 19619 DBU InChI=1S/C4H7NO2/c1-2-3(5)4(6)7/h2H,5H2,1H3,(H,6,7)/b3-2- InChI InChI 1.03 19619 DBU O=C(O)C(=C/C)/N SMILES ACDLabs 10.04 19619 DBU PAWSVPVNIXFKOS-IHWYPQMZSA-N InChIKey InChI 1.03 19619 DBU 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 '(2Z)-2-aminobut-2-enoic acid' 'SYSTEMATIC NAME' ACDLabs 10.04 19619 DBU '(Z)-2-aminobut-2-enoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 19619 DBU 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 . N . . N 0 . . . 1 no no . . . . 0.370 . 21.917 . 6.620 . 0.897 2.171 -1.353 1 . 19619 DBU CA CA CA CA . C . . N 0 . . . 1 no no . . . . -0.171 . 23.187 . 6.670 . 2.034 1.474 -1.063 2 . 19619 DBU CB CB CB CB . C . . N 0 . . . 1 no no . . . . 0.511 . 24.230 . 6.180 . 2.118 0.311 -0.392 3 . 19619 DBU CG CG CG CG . C . . N 0 . . . 1 no no . . . . 1.866 . 23.988 . 5.602 . 0.973 -0.465 0.179 4 . 19619 DBU C C C C . C . . N 0 . . . 1 no no . . . . -1.563 . 23.412 . 7.240 . 3.331 2.048 -1.531 5 . 19619 DBU O O O O . O . . N 0 . . . 1 no no . . . . -1.783 . 24.276 . 8.088 . 4.435 1.555 -1.357 6 . 19619 DBU OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . . . . . . . 3.131 3.215 -2.192 7 . 19619 DBU H H H H . H . . N 0 . . . 1 no no . . . . -0.149 . 21.123 . 6.993 . 0.983 3.094 -1.718 8 . 19619 DBU H2 H2 H2 H2 . H . . N 0 . . . 1 no yes . . . . 1.286 . 21.940 . 7.067 . 0.016 1.735 -1.190 9 . 19619 DBU HB HB HB 1HB . H . . N 0 . . . 1 no no . . . . -0.022 . 25.142 . 5.956 . 3.088 -0.152 -0.221 10 . 19619 DBU HG1 HG1 HG1 1HG . H . . N 0 . . . 1 no no . . . . 2.615 . 24.111 . 6.366 . 0.000 0.000 -0.000 11 . 19619 DBU HG2 HG2 HG2 2HG . H . . N 0 . . . 1 no no . . . . 2.041 . 24.695 . 4.802 . 1.102 -0.569 1.261 12 . 19619 DBU HG3 HG3 HG3 3HG . H . . N 0 . . . 1 no no . . . . 1.922 . 22.983 . 5.214 . 0.952 -1.467 -0.260 13 . 19619 DBU HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . . . . . . . 3.973 3.607 -2.507 14 . 19619 DBU 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 . 19619 DBU 2 . SING N H no N 2 . 19619 DBU 3 . SING N H2 no N 3 . 19619 DBU 4 . DOUB CA CB no Z 4 . 19619 DBU 5 . SING CA C no N 5 . 19619 DBU 6 . SING CB CG no N 6 . 19619 DBU 7 . SING CB HB no N 7 . 19619 DBU 8 . SING CG HG1 no N 8 . 19619 DBU 9 . SING CG HG2 no N 9 . 19619 DBU 10 . SING CG HG3 no N 10 . 19619 DBU 11 . DOUB C O no N 11 . 19619 DBU 12 . SING C OXT no N 12 . 19619 DBU 13 . SING OXT HXT no N 13 . 19619 DBU stop_ save_ save_chem_comp_DAL _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DAL _Chem_comp.Entry_ID 19619 _Chem_comp.ID DAL _Chem_comp.Provenance PDB _Chem_comp.Name D-ALANINE _Chem_comp.Type 'D-PEPTIDE LINKING' _Chem_comp.BMRB_code DAL _Chem_comp.PDB_code DAL _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code A _Chem_comp.Three_letter_code DAL _Chem_comp.Number_atoms_all 13 _Chem_comp.Number_atoms_nh 6 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic 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 . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CC(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 19619 DAL C[C@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 19619 DAL C[C@@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 19619 DAL C[CH](N)C(O)=O SMILES CACTVS 3.341 19619 DAL InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1 InChI InChI 1.03 19619 DAL O=C(O)C(N)C SMILES ACDLabs 10.04 19619 DAL QNAYBMKLOCPYGJ-UWTATZPHSA-N InChIKey InChI 1.03 19619 DAL 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-aminopropanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 19619 DAL D-alanine 'SYSTEMATIC NAME' ACDLabs 10.04 19619 DAL 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 . N . . N 0 . . . 1 no no . . . . 17.005 . 31.325 . 27.552 . -1.564 -0.992 0.101 1 . 19619 DAL CA CA CA CA . C . . R 0 . . . 1 no no . . . . 17.495 . 30.650 . 26.346 . -0.724 0.176 0.402 2 . 19619 DAL CB CB CB CB . C . . N 0 . . . 1 no no . . . . 16.859 . 31.287 . 25.124 . -1.205 1.374 -0.420 3 . 19619 DAL C C C C . C . . N 0 . . . 1 no no . . . . 17.165 . 29.151 . 26.377 . 0.709 -0.132 0.051 4 . 19619 DAL O O O O . O . . N 0 . . . 1 no no . . . . 16.244 . 28.758 . 27.139 . 1.001 -1.213 -0.403 5 . 19619 DAL OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 17.840 . 28.394 . 25.631 . 1.660 0.795 0.243 6 . 19619 DAL H H H H . H . . N 0 . . . 1 no no . . . . 16.893 . 30.656 . 28.287 . -1.281 -1.723 0.736 7 . 19619 DAL H2 H2 H2 HN2 . H . . N 0 . . . 1 no yes . . . . 17.663 . 32.023 . 27.834 . -2.509 -0.741 0.351 8 . 19619 DAL HA HA HA HA . H . . N 0 . . . 1 no no . . . . 18.589 . 30.759 . 26.304 . -0.796 0.411 1.464 9 . 19619 DAL HB1 HB1 HB1 1HB . H . . N 0 . . . 1 no no . . . . 16.705 . 32.361 . 25.308 . -1.133 1.139 -1.481 10 . 19619 DAL HB2 HB2 HB2 2HB . H . . N 0 . . . 1 no no . . . . 17.521 . 31.155 . 24.255 . -2.241 1.597 -0.166 11 . 19619 DAL HB3 HB3 HB3 3HB . H . . N 0 . . . 1 no no . . . . 15.890 . 30.807 . 24.923 . -0.582 2.240 -0.197 12 . 19619 DAL HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 17.544 . 27.498 . 25.738 . 2.580 0.598 0.018 13 . 19619 DAL 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 . 19619 DAL 2 . SING N H no N 2 . 19619 DAL 3 . SING N H2 no N 3 . 19619 DAL 4 . SING CA CB no N 4 . 19619 DAL 5 . SING CA C no N 5 . 19619 DAL 6 . SING CA HA no N 6 . 19619 DAL 7 . SING CB HB1 no N 7 . 19619 DAL 8 . SING CB HB2 no N 8 . 19619 DAL 9 . SING CB HB3 no N 9 . 19619 DAL 10 . DOUB C O no N 10 . 19619 DAL 11 . SING C OXT no N 11 . 19619 DAL 12 . SING OXT HXT no N 12 . 19619 DAL stop_ save_ save_chem_comp_DHA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DHA _Chem_comp.Entry_ID 19619 _Chem_comp.ID DHA _Chem_comp.Provenance PDB _Chem_comp.Name '2-AMINO-ACRYLIC ACID' _Chem_comp.Type 'PEPTIDE LINKING' _Chem_comp.BMRB_code DHA _Chem_comp.PDB_code DHA _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code S _Chem_comp.Three_letter_code DHA _Chem_comp.Number_atoms_all 11 _Chem_comp.Number_atoms_nh 6 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C3H5NO2/c1-2(4)3(5)6/h1,4H2,(H,5,6) _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 SER _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 2,3-DIDEHYDROALANINE _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C3 H5 N O2' _Chem_comp.Formula_weight 87.077 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1QOW _Chem_comp.Processing_site EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID C=C(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 19619 DHA C=C(C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 19619 DHA InChI=1S/C3H5NO2/c1-2(4)3(5)6/h1,4H2,(H,5,6) InChI InChI 1.03 19619 DHA NC(=C)C(O)=O SMILES CACTVS 3.341 19619 DHA NC(=C)C(O)=O SMILES_CANONICAL CACTVS 3.341 19619 DHA O=C(O)C(=C)\N SMILES ACDLabs 10.04 19619 DHA UQBOJOOOTLPNST-UHFFFAOYSA-N InChIKey InChI 1.03 19619 DHA 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 '2-aminoprop-2-enoic acid' 'SYSTEMATIC NAME' ACDLabs 10.04 19619 DHA '2-aminoprop-2-enoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 19619 DHA 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 . N . . N 0 . . . 1 no no . . . . 7.504 . 23.198 . 10.351 . 1.445 1.171 0.000 1 . 19619 DHA CA CA CA CA . C . . N 0 . . . 1 no no . . . . 6.122 . 22.797 . 10.461 . 0.770 -0.054 0.000 2 . 19619 DHA CB CB CB CB . C . . N 0 . . . 1 no no . . . . 5.445 . 23.018 . 11.583 . 1.460 -1.198 -0.000 3 . 19619 DHA C C C C . C . . N 0 . . . 1 no no . . . . 5.491 . 22.241 . 9.286 . -0.705 -0.084 0.000 4 . 19619 DHA O O O O . O . . N 0 . . . 1 no no . . . . 4.547 . 21.440 . 9.411 . -1.291 -1.148 -0.000 5 . 19619 DHA OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 5.923 . 22.587 . 8.049 . -1.401 1.070 0.000 6 . 19619 DHA H H H HN1 . H . . N 0 . . . 1 no no . . . . 7.749 . 23.291 . 9.386 . 2.415 1.190 0.000 7 . 19619 DHA H2 H2 H2 HN2 . H . . N 0 . . . 1 no yes . . . . 7.634 . 24.075 . 10.814 . 0.944 2.001 -0.004 8 . 19619 DHA HB1 HB1 HB1 HB2 . H . . N 0 . . . 1 no no . . . . 4.436 . 22.649 . 11.469 . 2.540 -1.177 -0.000 9 . 19619 DHA HB2 HB2 HB2 HB3 . H . . N 0 . . . 1 no no . . . . 5.841 . 23.492 . 12.469 . 0.939 -2.144 -0.000 10 . 19619 DHA HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 5.405 . 22.135 . 7.394 . -2.366 1.000 0.000 11 . 19619 DHA 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 . 19619 DHA 2 . SING N H no N 2 . 19619 DHA 3 . SING N H2 no N 3 . 19619 DHA 4 . DOUB CA CB no N 4 . 19619 DHA 5 . SING CA C no N 5 . 19619 DHA 6 . SING CB HB1 no N 6 . 19619 DHA 7 . SING CB HB2 no N 7 . 19619 DHA 8 . DOUB C O no N 8 . 19619 DHA 9 . SING C OXT no N 9 . 19619 DHA 10 . SING OXT HXT no N 10 . 19619 DHA stop_ save_ save_chem_comp_DBB _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DBB _Chem_comp.Entry_ID 19619 _Chem_comp.ID DBB _Chem_comp.Provenance PDB _Chem_comp.Name 'D-ALPHA-AMINOBUTYRIC ACID' _Chem_comp.Type 'D-PEPTIDE LINKING' _Chem_comp.BMRB_code DBB _Chem_comp.PDB_code DBB _Chem_comp.Ambiguous_flag . _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code T _Chem_comp.Three_letter_code DBB _Chem_comp.Number_atoms_all 16 _Chem_comp.Number_atoms_nh 7 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m1/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C4 H9 N O2' _Chem_comp.Formula_weight 103.120 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1AJ1 _Chem_comp.Processing_site EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CCC(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 19619 DBB CC[C@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 19619 DBB CC[C@@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 19619 DBB CC[CH](N)C(O)=O SMILES CACTVS 3.341 19619 DBB InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m1/s1 InChI InChI 1.03 19619 DBB O=C(O)C(N)CC SMILES ACDLabs 10.04 19619 DBB QWCKQJZIFLGMSD-GSVOUGTGSA-N InChIKey InChI 1.03 19619 DBB 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-aminobutanoic acid' 'SYSTEMATIC NAME' ACDLabs 10.04 19619 DBB '(2R)-2-aminobutanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 19619 DBB 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 . N . . N 0 . . . 1 no no . . . . 0.509 . -3.571 . 0.056 . 0.634 1.556 0.369 1 . 19619 DBB CA CA CA CA . C . . R 0 . . . 1 no no . . . . 1.376 . -4.454 . 0.879 . 0.310 0.125 0.428 2 . 19619 DBB C C C C . C . . N 0 . . . 1 no no . . . . 2.688 . -4.993 . 0.220 . -1.126 -0.083 0.022 3 . 19619 DBB O O O O . O . . N 0 . . . 1 no no . . . . 3.618 . -5.345 . 0.954 . -1.702 0.765 -0.617 4 . 19619 DBB CB CB CB CB . C . . N 0 . . . 1 no no . . . . 1.654 . -3.558 . 2.132 . 1.226 -0.645 -0.525 5 . 19619 DBB CG CG CG CG . C . . N 0 . . . 1 no no . . . . 0.409 . -3.428 . 3.048 . 2.674 -0.536 -0.041 6 . 19619 DBB OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 2.768 . -5.110 . -1.124 . -1.766 -1.210 0.371 7 . 19619 DBB H H H H . H . . N 0 . . . 1 no no . . . . 0.314 . -2.730 . 0.561 . 0.506 1.918 -0.564 8 . 19619 DBB H1 H1 H1 H1 . H . . N 0 . . . 1 no no . . . . 0.978 . -3.346 . -0.798 . 0.087 2.079 1.037 9 . 19619 DBB HA HA HA HA . H . . N 0 . . . 1 no no . . . . 0.872 . -5.410 . 1.082 . 0.456 -0.239 1.445 10 . 19619 DBB HB2 HB2 HB2 HB2 . H . . N 0 . . . 1 no no . . . . 2.470 . -4.012 . 2.713 . 0.928 -1.693 -0.548 11 . 19619 DBB HB3 HB3 HB3 HB3 . H . . N 0 . . . 1 no no . . . . 1.920 . -2.552 . 1.777 . 1.146 -0.222 -1.527 12 . 19619 DBB HG1 HG1 HG1 HG1 . H . . N 0 . . . 1 no no . . . . 0.729 . -3.397 . 4.100 . 2.971 0.512 -0.018 13 . 19619 DBB HG2 HG2 HG2 HG2 . H . . N 0 . . . 1 no no . . . . -0.132 . -2.502 . 2.802 . 2.754 -0.959 0.961 14 . 19619 DBB HG3 HG3 HG3 HG3 . H . . N 0 . . . 1 no no . . . . -0.253 . -4.292 . 2.891 . 3.326 -1.085 -0.720 15 . 19619 DBB HXT HXT HXT HXT . H . . N 0 . . . 1 no no . . . . 3.609 . -5.484 . -1.360 . -2.686 -1.298 0.088 16 . 19619 DBB 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 . 19619 DBB 2 . SING CA C no N 2 . 19619 DBB 3 . SING CA CB no N 3 . 19619 DBB 4 . DOUB C O no N 4 . 19619 DBB 5 . SING CB CG no N 5 . 19619 DBB 6 . SING C OXT no N 6 . 19619 DBB 7 . SING N H no N 7 . 19619 DBB 8 . SING N H1 no N 8 . 19619 DBB 9 . SING CA HA no N 9 . 19619 DBB 10 . SING CB HB2 no N 10 . 19619 DBB 11 . SING CB HB3 no N 11 . 19619 DBB 12 . SING CG HG1 no N 12 . 19619 DBB 13 . SING CG HG2 no N 13 . 19619 DBB 14 . SING CG HG3 no N 14 . 19619 DBB 15 . SING OXT HXT no N 15 . 19619 DBB stop_ save_ save_chem_comp_HYP _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_HYP _Chem_comp.Entry_ID 19619 _Chem_comp.ID HYP _Chem_comp.Provenance PDB _Chem_comp.Name 4-HYDROXYPROLINE _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code HYP _Chem_comp.PDB_code HYP _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code P _Chem_comp.Three_letter_code HYP _Chem_comp.Number_atoms_all 18 _Chem_comp.Number_atoms_nh 9 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID PRO _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 HYDROXYPROLINE _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C5 H9 N O3' _Chem_comp.Formula_weight 131.130 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site PDBJ _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID C1C(CNC1C(=O)O)O SMILES 'OpenEye OEToolkits' 1.5.0 19619 HYP C1[C@H](CN[C@@H]1C(=O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 19619 HYP InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1 InChI InChI 1.03 19619 HYP O[C@H]1CN[C@@H](C1)C(O)=O SMILES_CANONICAL CACTVS 3.341 19619 HYP O[CH]1CN[CH](C1)C(O)=O SMILES CACTVS 3.341 19619 HYP O=C(O)C1NCC(O)C1 SMILES ACDLabs 10.04 19619 HYP PMMYEEVYMWASQN-DMTCNVIQSA-N InChIKey InChI 1.03 19619 HYP 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 '(2S,4R)-4-hydroxypyrrolidine-2-carboxylic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 19619 HYP (4R)-4-hydroxy-L-proline 'SYSTEMATIC NAME' ACDLabs 10.04 19619 HYP 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 . N . . N 0 . . . 1 no no . . . . -3.366 . 16.585 . 44.188 . 0.168 1.360 -0.282 1 . 19619 HYP CA CA CA CA . C . . S 0 . . . 1 no no . . . . -2.955 . 15.768 . 43.044 . -0.384 -0.003 -0.493 2 . 19619 HYP C C C C . C . . N 0 . . . 1 no no . . . . -1.447 . 15.609 . 43.030 . -1.811 -0.072 -0.013 3 . 19619 HYP O O O O . O . . N 0 . . . 1 no no . . . . -0.722 . 16.484 . 43.503 . -2.233 0.764 0.750 4 . 19619 HYP CB CB CB CB . C . . N 0 . . . 1 no no . . . . -3.408 . 16.578 . 41.829 . 0.515 -0.924 0.359 5 . 19619 HYP CG CG CG CG . C . . R 0 . . . 1 no no . . . . -4.437 . 17.482 . 42.330 . 1.847 -0.159 0.505 6 . 19619 HYP CD CD CD CD . C . . N 0 . . . 1 no no . . . . -4.068 . 17.803 . 43.753 . 1.640 1.159 -0.271 7 . 19619 HYP OD1 OD1 OD1 OD . O . . N 0 . . . 1 no no . . . . -5.693 . 16.815 . 42.294 . 2.917 -0.911 -0.071 8 . 19619 HYP OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . -0.976 . 14.502 . 42.469 . -2.614 -1.063 -0.433 9 . 19619 HYP H H H H . H . . N 0 . . . 1 no yes . . . . -3.980 . 16.047 . 44.765 . -0.107 1.981 -1.028 10 . 19619 HYP HA HA HA HA . H . . N 0 . . . 1 no no . . . . -3.385 . 14.756 . 43.068 . -0.325 -0.278 -1.546 11 . 19619 HYP HB2 HB2 HB2 1HB . H . . N 0 . . . 1 no no . . . . -2.567 . 17.141 . 41.398 . 0.066 -1.092 1.337 12 . 19619 HYP HB3 HB3 HB3 2HB . H . . N 0 . . . 1 no no . . . . -3.790 . 15.930 . 41.026 . 0.678 -1.873 -0.153 13 . 19619 HYP HG HG HG HG . H . . N 0 . . . 1 no no . . . . -4.508 . 18.399 . 41.726 . 2.052 0.048 1.555 14 . 19619 HYP HD22 HD22 HD22 1HD . H . . N 0 . . . 0 no no . . . . -4.956 . 18.005 . 44.370 . 2.018 1.065 -1.289 15 . 19619 HYP HD23 HD23 HD23 2HD . H . . N 0 . . . 0 no no . . . . -3.457 . 18.713 . 43.848 . 2.132 1.985 0.243 16 . 19619 HYP HD1 HD1 HD1 HOD . H . . N 0 . . . 1 no no . . . . -5.999 . 16.666 . 43.181 . 3.780 -0.479 -0.009 17 . 19619 HYP HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . -0.027 . 14.511 . 42.499 . -3.520 -1.066 -0.098 18 . 19619 HYP 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 . 19619 HYP 2 . SING N CD no N 2 . 19619 HYP 3 . SING N H no N 3 . 19619 HYP 4 . SING CA C no N 4 . 19619 HYP 5 . SING CA CB no N 5 . 19619 HYP 6 . SING CA HA no N 6 . 19619 HYP 7 . DOUB C O no N 7 . 19619 HYP 8 . SING C OXT no N 8 . 19619 HYP 9 . SING CB CG no N 9 . 19619 HYP 10 . SING CB HB2 no N 10 . 19619 HYP 11 . SING CB HB3 no N 11 . 19619 HYP 12 . SING CG CD no N 12 . 19619 HYP 13 . SING CG OD1 no N 13 . 19619 HYP 14 . SING CG HG no N 14 . 19619 HYP 15 . SING CD HD22 no N 15 . 19619 HYP 16 . SING CD HD23 no N 16 . 19619 HYP 17 . SING OD1 HD1 no N 17 . 19619 HYP 18 . SING OXT HXT no N 18 . 19619 HYP stop_ save_ save_chem_comp_TEE _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_TEE _Chem_comp.Entry_ID 19619 _Chem_comp.ID TEE _Chem_comp.Provenance PDB _Chem_comp.Name 2-AMINO-ETHENETHIOL _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code TEE _Chem_comp.PDB_code TEE _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code TEE _Chem_comp.Number_atoms_all 9 _Chem_comp.Number_atoms_nh 4 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C2H5NS/c3-1-2-4/h1-2,4H,3H2/b2-1- _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 2-THIOETHENAMINE _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C2 H5 N S' _Chem_comp.Formula_weight 75.133 _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 1MQX _Chem_comp.Processing_site PDBJ _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID C(=CS)N SMILES 'OpenEye OEToolkits' 1.5.0 19619 TEE C(=CS)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 19619 TEE InChI=1S/C2H5NS/c3-1-2-4/h1-2,4H,3H2/b2-1- InChI InChI 1.03 19619 TEE JLZMZFJVTNYDOT-UPHRSURJSA-N InChIKey InChI 1.03 19619 TEE N\C=C/S SMILES_CANONICAL CACTVS 3.341 19619 TEE NC=CS SMILES CACTVS 3.341 19619 TEE S/C=C\N SMILES ACDLabs 10.04 19619 TEE 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 2-aminoethenethiol 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 19619 TEE (Z)-2-aminoethenethiol 'SYSTEMATIC NAME' ACDLabs 10.04 19619 TEE 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 . N . . N 0 . . . 1 no no . . . . -3.049 . 3.370 . -2.907 . 2.038 -1.745 0.389 1 . 19619 TEE CB CB CB CB . C . . N 0 . . . 1 no no . . . . -2.922 . 1.439 . -4.349 . 0.991 0.418 0.143 2 . 19619 TEE CA CA CA CA . C . . N 0 . . . 1 no no . . . . -3.161 . 2.816 . -4.161 . 2.041 -0.388 0.341 3 . 19619 TEE SG SG SG SG . S . . N 0 . . . 1 no no . . . . . . . . . . 1.144 2.138 0.105 4 . 19619 TEE HN1 HN1 HN1 1HN . H . . N 0 . . . 1 no no . . . . -2.689 . 2.890 . -2.132 . 1.722 -2.257 -0.409 5 . 19619 TEE HN2 HN2 HN2 2HN . H . . N 0 . . . 1 no no . . . . -2.123 . 3.150 . -2.539 . 2.353 -2.199 1.222 6 . 19619 TEE HB2 HB2 HB2 HB2 . H . . N 0 . . . 1 no no . . . . -3.270 . 0.725 . -3.616 . 0.000 0.000 0.000 7 . 19619 TEE HA HA HA HA . H . . N 0 . . . 1 no no . . . . -4.194 . 2.503 . -4.293 . 3.040 0.009 0.486 8 . 19619 TEE HS HS HS HS . H . . N 0 . . . 1 no no . . . . 0.161 . -0.927 . -0.126 . -0.161 2.435 0.163 9 . 19619 TEE 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 . 19619 TEE 2 . SING N HN1 no N 2 . 19619 TEE 3 . SING N HN2 no N 3 . 19619 TEE 4 . DOUB CB CA no N 4 . 19619 TEE 5 . SING CB SG no N 5 . 19619 TEE 6 . SING CB HB2 no N 6 . 19619 TEE 7 . SING CA HA no N 7 . 19619 TEE 8 . SING SG HS no N 8 . 19619 TEE stop_ save_ save_chem_comp_5CW _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_5CW _Chem_comp.Entry_ID 19619 _Chem_comp.ID 5CW _Chem_comp.Provenance PDB _Chem_comp.Name 5-chloro-L-tryptophan _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code 5CW _Chem_comp.PDB_code 5CW _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2013-12-10 _Chem_comp.Modified_date 2013-12-10 _Chem_comp.Release_status HOLD _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code W _Chem_comp.Three_letter_code 5CW _Chem_comp.Number_atoms_all 27 _Chem_comp.Number_atoms_nh 16 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C11H11ClN2O2/c12-7-1-2-10-8(4-7)6(5-14-10)3-9(13)11(15)16/h1-2,4-5,9,14H,3,13H2,(H,15,16)/t9-/m0/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID TRP _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 'C11 H11 Cl N2 O2' _Chem_comp.Formula_weight 238.670 _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 Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 2MH5 _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID c1cc2c(cc1Cl)c(c[nH]2)CC(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.7.6 19619 5CW c1cc2c(cc1Cl)c(c[nH]2)C[C@@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 19619 5CW InChI=1S/C11H11ClN2O2/c12-7-1-2-10-8(4-7)6(5-14-10)3-9(13)11(15)16/h1-2,4-5,9,14H,3,13H2,(H,15,16)/t9-/m0/s1 InChI InChI 1.03 19619 5CW N[C@@H](Cc1c[nH]c2ccc(Cl)cc12)C(O)=O SMILES_CANONICAL CACTVS 3.385 19619 5CW N[CH](Cc1c[nH]c2ccc(Cl)cc12)C(O)=O SMILES CACTVS 3.385 19619 5CW O=C(O)C(N)Cc2c1cc(Cl)ccc1nc2 SMILES ACDLabs 12.01 19619 5CW TUKKZLIDCNWKIN-VIFPVBQESA-N InChIKey InChI 1.03 19619 5CW 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 '(2S)-2-azanyl-3-(5-chloranyl-1H-indol-3-yl)propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 19619 5CW 5-chloro-L-tryptophan 'SYSTEMATIC NAME' ACDLabs 12.01 19619 5CW 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 . N . . N 0 . . . 1 no no . . . . -4.169 . 61.365 . 14.835 . 1.563 1.089 1.042 1 . 19619 5CW CA CA CA CA . C . . S 0 . . . 1 no no . . . . -2.714 . 61.001 . 14.893 . 2.479 0.105 0.450 2 . 19619 5CW C C C C . C . . N 0 . . . 1 no no . . . . -2.104 . 61.512 . 16.186 . 3.774 0.782 0.082 3 . 19619 5CW O O O O . O . . N 0 . . . 1 no no . . . . -1.020 . 62.057 . 16.243 . 3.811 1.982 -0.055 4 . 19619 5CW CB CB CB CB . C . . N 0 . . . 1 no no . . . . -1.956 . 61.651 . 13.727 . 1.842 -0.494 -0.806 5 . 19619 5CW CG CG CG CG . C . . N 0 . . . 1 yes no . . . . -2.450 . 61.075 . 12.446 . 0.612 -1.275 -0.421 6 . 19619 5CW CD1 CD1 CD1 CD1 . C . . N 0 . . . 1 yes no . . . . -3.356 . 60.040 . 12.290 . 0.544 -2.595 -0.189 7 . 19619 5CW CD2 CD2 CD2 CD2 . C . . N 0 . . . 1 yes no . . . . -2.057 . 61.492 . 11.163 . -0.736 -0.736 -0.224 8 . 19619 5CW CE2 CE2 CE2 CE2 . C . . N 0 . . . 1 yes no . . . . -2.709 . 60.726 . 10.277 . -1.546 -1.832 0.123 9 . 19619 5CW CE3 CE3 CE3 CE3 . C . . N 0 . . . 1 yes no . . . . -1.168 . 62.486 . 10.770 . -1.293 0.541 -0.312 10 . 19619 5CW NE1 NE1 NE1 NE1 . N . . N 0 . . . 1 yes no . . . . -3.515 . 59.855 . 10.916 . -0.738 -2.947 0.135 11 . 19619 5CW CZ2 CZ2 CZ2 CZ2 . C . . N 0 . . . 1 yes no . . . . -2.533 . 60.864 . 8.908 . -2.900 -1.629 0.372 12 . 19619 5CW CZ3 CZ3 CZ3 CZ3 . C . . N 0 . . . 1 yes no . . . . -0.964 . 62.669 . 9.396 . -2.625 0.720 -0.060 13 . 19619 5CW CH2 CH2 CH2 CH2 . C . . N 0 . . . 1 yes no . . . . -1.644 . 61.857 . 8.462 . -3.430 -0.361 0.277 14 . 19619 5CW CL1 CL1 CL1 CL1 . CL . . N 0 . . . 0 no no . . . . 0.118 . 63.904 . 8.855 . -3.317 2.308 -0.170 15 . 19619 5CW H H H H . H . . N 0 . . . 1 no no . . . . -4.651 . 60.936 . 15.599 . 1.365 1.835 0.392 16 . 19619 5CW H2 H2 H2 H2 . H . . N 0 . . . 1 no yes . . . . -4.267 . 62.358 . 14.895 . 0.711 0.648 1.356 17 . 19619 5CW HA HA HA HA . H . . N 0 . . . 1 no no . . . . -2.600 . 59.908 . 14.838 . 2.675 -0.688 1.171 18 . 19619 5CW HB2 HB2 HB2 HB2 . H . . N 0 . . . 1 no no . . . . -0.879 . 61.451 . 13.830 . 1.564 0.308 -1.490 19 . 19619 5CW HB3 HB3 HB3 HB3 . H . . N 0 . . . 1 no no . . . . -2.130 . 62.737 . 13.734 . 2.555 -1.157 -1.294 20 . 19619 5CW HD1 HD1 HD1 HD1 . H . . N 0 . . . 1 no no . . . . -3.844 . 59.485 . 13.077 . 1.378 -3.279 -0.250 21 . 19619 5CW HE3 HE3 HE3 HE3 . H . . N 0 . . . 1 no no . . . . -0.653 . 63.095 . 11.498 . -0.674 1.385 -0.577 22 . 19619 5CW HE1 HE1 HE1 HE1 . H . . N 0 . . . 1 no no . . . . -4.122 . 59.191 . 10.480 . -1.033 -3.848 0.342 23 . 19619 5CW HZ2 HZ2 HZ2 HZ2 . H . . N 0 . . . 1 no no . . . . -3.060 . 60.231 . 8.210 . -3.533 -2.462 0.639 24 . 19619 5CW HH2 HH2 HH2 HH2 . H . . N 0 . . . 1 no no . . . . -1.481 . 61.999 . 7.404 . -4.481 -0.205 0.471 25 . 19619 5CW OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . . . . . . . 4.886 0.052 -0.094 26 . 19619 5CW HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . . . . . . . 5.693 0.531 -0.329 27 . 19619 5CW 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 . DOUB CH2 CZ2 yes N 1 . 19619 5CW 2 . SING CH2 CZ3 yes N 2 . 19619 5CW 3 . SING CL1 CZ3 no N 3 . 19619 5CW 4 . SING CZ2 CE2 yes N 4 . 19619 5CW 5 . DOUB CZ3 CE3 yes N 5 . 19619 5CW 6 . SING CE2 NE1 yes N 6 . 19619 5CW 7 . DOUB CE2 CD2 yes N 7 . 19619 5CW 8 . SING CE3 CD2 yes N 8 . 19619 5CW 9 . SING NE1 CD1 yes N 9 . 19619 5CW 10 . SING CD2 CG yes N 10 . 19619 5CW 11 . DOUB CD1 CG yes N 11 . 19619 5CW 12 . SING CG CB no N 12 . 19619 5CW 13 . SING CB CA no N 13 . 19619 5CW 14 . SING N CA no N 14 . 19619 5CW 15 . SING CA C no N 15 . 19619 5CW 16 . DOUB C O no N 16 . 19619 5CW 17 . SING N H no N 17 . 19619 5CW 18 . SING N H2 no N 18 . 19619 5CW 19 . SING CA HA no N 19 . 19619 5CW 20 . SING CB HB2 no N 20 . 19619 5CW 21 . SING CB HB3 no N 21 . 19619 5CW 22 . SING CD1 HD1 no N 22 . 19619 5CW 23 . SING CE3 HE3 no N 23 . 19619 5CW 24 . SING NE1 HE1 no N 24 . 19619 5CW 25 . SING CZ2 HZ2 no N 25 . 19619 5CW 26 . SING CH2 HH2 no N 26 . 19619 5CW 27 . SING C OXT no N 27 . 19619 5CW 28 . SING OXT HXT no N 28 . 19619 5CW stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 19619 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 entity_1 'natural abundance' . . 1 $entity_1 . . 3.5 . . mM . . . . 19619 1 2 dodecylphosphocholine-d38 [U-2H] . . . . . . 150 . . mM . . . . 19619 1 3 'potassium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 19619 1 4 TSP-d4 2,2,3,3-D . . . . . . 0.02 . . mM . . . . 19619 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 19619 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.2 . pH 19619 1 pressure 1 . atm 19619 1 temperature 310.1 . K 19619 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 19619 _Software.ID 1 _Software.Name TOPSPIN _Software.Version 3.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 19619 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 19619 1 stop_ save_ save_CARA _Software.Sf_category software _Software.Sf_framecode CARA _Software.Entry_ID 19619 _Software.ID 2 _Software.Name CARA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 19619 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 19619 2 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 19619 _Software.ID 3 _Software.Name CYANA _Software.Version 3.0 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 19619 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 19619 3 stop_ save_ save_YASARA _Software.Sf_category software _Software.Sf_framecode YASARA _Software.Entry_ID 19619 _Software.ID 4 _Software.Name YASARA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Yasara Biosciences' . www.yasara.org 19619 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 19619 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_AVIII-600 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode AVIII-600 _NMR_spectrometer.Entry_ID 19619 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVIII _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_AV-900 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode AV-900 _NMR_spectrometer.Entry_ID 19619 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 save_ save_DRX-600 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode DRX-600 _NMR_spectrometer.Entry_ID 19619 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 19619 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 AVIII-600 Bruker AVIII . 600 . . . 19619 1 2 AV-900 Bruker Avance . 900 . . . 19619 1 3 DRX-600 Bruker DRX . 600 . . . 19619 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 19619 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $DRX-600 . . . . . . . . . . . . . . . . 19619 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $AV-900 . . . . . . . . . . . . . . . . 19619 1 3 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $AV-900 . . . . . . . . . . . . . . . . 19619 1 4 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $AV-900 . . . . . . . . . . . . . . . . 19619 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 19619 _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 TSP 'methyl protons' . . . . ppm 0.00 internal direct 0.251449530 . . . . . . . . . 19619 1 H 1 TSP 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 19619 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 19619 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H TOCSY' . . . 19619 1 2 '2D 1H-1H NOESY' . . . 19619 1 3 '2D 1H-13C HSQC aliphatic' . . . 19619 1 4 '2D 1H-13C HSQC aromatic' . . . 19619 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 VAL HA H 1 3.822 0.01 . 1 . . . P 1 VAL HA . 19619 1 2 . 1 1 1 1 VAL HB H 1 2.344 0.01 . 1 . . . P 1 VAL HB . 19619 1 3 . 1 1 1 1 VAL HG11 H 1 1.099 0.01 . 2 . . . P 1 VAL HG11 . 19619 1 4 . 1 1 1 1 VAL HG12 H 1 1.099 0.01 . 2 . . . P 1 VAL HG11 . 19619 1 5 . 1 1 1 1 VAL HG13 H 1 1.099 0.01 . 2 . . . P 1 VAL HG11 . 19619 1 6 . 1 1 1 1 VAL HG21 H 1 1.149 0.01 . 2 . . . P 1 VAL HG21 . 19619 1 7 . 1 1 1 1 VAL HG22 H 1 1.149 0.01 . 2 . . . P 1 VAL HG21 . 19619 1 8 . 1 1 1 1 VAL HG23 H 1 1.149 0.01 . 2 . . . P 1 VAL HG21 . 19619 1 9 . 1 1 1 1 VAL CA C 13 61.908 0.1 . 1 . . . P 1 VAL CA . 19619 1 10 . 1 1 1 1 VAL CG1 C 13 20.796 0.1 . 2 . . . P 1 VAL CG1 . 19619 1 11 . 1 1 1 1 VAL CG2 C 13 20.543 0.1 . 2 . . . P 1 VAL CG2 . 19619 1 12 . 1 1 2 2 DBU CB C 13 136.577 0.1 . . . . . P 2 DBU CB . 19619 1 13 . 1 1 2 2 DBU CG C 13 15.489 0.1 . . . . . P 2 DBU CG . 19619 1 14 . 1 1 2 2 DBU HB H 1 6.407 0.01 . . . . . P 2 DBU HB . 19619 1 15 . 1 1 2 2 DBU HG H 1 1.685 0.01 . . . . . P 2 DBU HG . 19619 1 16 . 1 1 3 3 DAL H H 1 7.717 0.01 . . . . . P 3 DAL H . 19619 1 17 . 1 1 3 3 DAL HA H 1 4.592 0.01 . . . . . P 3 DAL HA . 19619 1 18 . 1 1 3 3 DAL HB2 H 1 3.205 0.01 . . . . . P 3 DAL HB2 . 19619 1 19 . 1 1 3 3 DAL HB3 H 1 2.956 0.01 . . . . . P 3 DAL HB3 . 19619 1 20 . 1 1 4 4 5CW CA C 13 59.714 0.1 . . . . . P 4 5CW CA . 19619 1 21 . 1 1 4 4 5CW CB C 13 29.585 0.1 . . . . . P 4 5CW CB . 19619 1 22 . 1 1 4 4 5CW CE3 C 13 119.679 0.1 . . . . . P 4 5CW CE3 . 19619 1 23 . 1 1 4 4 5CW CH2 C 13 123.683 0.1 . . . . . P 4 5CW CH2 . 19619 1 24 . 1 1 4 4 5CW CZ2 C 13 115.311 0.1 . . . . . P 4 5CW CZ2 . 19619 1 25 . 1 1 4 4 5CW H H 1 8.887 0.01 . . . . . P 4 5CW H . 19619 1 26 . 1 1 4 4 5CW HA H 1 4.511 0.01 . . . . . P 4 5CW HA . 19619 1 27 . 1 1 4 4 5CW HB H 1 3.207 0.01 . . . . . P 4 5CW HB . 19619 1 28 . 1 1 4 4 5CW HD1 H 1 7.218 0.01 . . . . . P 4 5CW HD1 . 19619 1 29 . 1 1 4 4 5CW HE1 H 1 10.737 0.01 . . . . . P 4 5CW HE1 . 19619 1 30 . 1 1 4 4 5CW HE3 H 1 7.254 0.01 . . . . . P 4 5CW HE3 . 19619 1 31 . 1 1 4 4 5CW HH2 H 1 6.997 0.01 . . . . . P 4 5CW HH2 . 19619 1 32 . 1 1 4 4 5CW HZ2 H 1 7.435 0.01 . . . . . P 4 5CW HZ2 . 19619 1 33 . 1 1 5 5 DHA CB C 13 156.855 0.1 . . . . . P 5 DHA CB . 19619 1 34 . 1 1 5 5 DHA H H 1 8.555 0.01 . . . . . P 5 DHA H . 19619 1 35 . 1 1 5 5 DHA HB1 H 1 5.651 0.01 . . . . . P 5 DHA HB1 . 19619 1 36 . 1 1 5 5 DHA HB2 H 1 6.410 0.01 . . . . . P 5 DHA HB2 . 19619 1 37 . 1 1 6 6 LEU H H 1 9.097 0.01 . 1 . . . P 6 LEU H . 19619 1 38 . 1 1 6 6 LEU HA H 1 4.035 0.01 . 1 . . . P 6 LEU HA . 19619 1 39 . 1 1 6 6 LEU HB2 H 1 1.822 0.01 . 2 . . . P 6 LEU HB2 . 19619 1 40 . 1 1 6 6 LEU HB3 H 1 1.709 0.01 . 2 . . . P 6 LEU HB3 . 19619 1 41 . 1 1 6 6 LEU HG H 1 1.622 0.01 . 1 . . . P 6 LEU HG . 19619 1 42 . 1 1 6 6 LEU HD11 H 1 0.987 0.01 . 2 . . . P 6 LEU HD11 . 19619 1 43 . 1 1 6 6 LEU HD12 H 1 0.987 0.01 . 2 . . . P 6 LEU HD11 . 19619 1 44 . 1 1 6 6 LEU HD13 H 1 0.987 0.01 . 2 . . . P 6 LEU HD11 . 19619 1 45 . 1 1 6 6 LEU HD21 H 1 1.025 0.01 . 2 . . . P 6 LEU HD21 . 19619 1 46 . 1 1 6 6 LEU HD22 H 1 1.025 0.01 . 2 . . . P 6 LEU HD21 . 19619 1 47 . 1 1 6 6 LEU HD23 H 1 1.025 0.01 . 2 . . . P 6 LEU HD21 . 19619 1 48 . 1 1 6 6 LEU CB C 13 41.552 0.1 . 1 . . . P 6 LEU CB . 19619 1 49 . 1 1 6 6 LEU CD1 C 13 24.100 0.1 . 2 . . . P 6 LEU CD1 . 19619 1 50 . 1 1 6 6 LEU CD2 C 13 24.654 0.1 . 2 . . . P 6 LEU CD2 . 19619 1 51 . 1 1 7 7 CYS H H 1 7.915 0.01 . 1 . . . P 7 CYS H . 19619 1 52 . 1 1 7 7 CYS HA H 1 4.397 0.01 . 1 . . . P 7 CYS HA . 19619 1 53 . 1 1 7 7 CYS HB2 H 1 3.121 0.01 . 2 . . . P 7 CYS HB2 . 19619 1 54 . 1 1 7 7 CYS HB3 H 1 3.023 0.01 . 2 . . . P 7 CYS HB3 . 19619 1 55 . 1 1 7 7 CYS CB C 13 38.745 0.1 . 1 . . . P 7 CYS CB . 19619 1 56 . 1 1 8 8 DBB CG C 13 36.724 0.1 . . . . . P 8 DBB CG . 19619 1 57 . 1 1 8 8 DBB H H 1 8.348 0.01 . . . . . P 8 DBB H . 19619 1 58 . 1 1 8 8 DBB HA H 1 4.395 0.01 . . . . . P 8 DBB HA . 19619 1 59 . 1 1 8 8 DBB HB2 H 1 3.015 0.01 . . . . . P 8 DBB HB2 . 19619 1 60 . 1 1 8 8 DBB HG2 H 1 3.176 0.01 . . . . . P 8 DBB HG2 . 19619 1 61 . 1 1 8 8 DBB HG3 H 1 3.284 0.01 . . . . . P 8 DBB HG3 . 19619 1 62 . 1 1 9 9 PRO HA H 1 4.274 0.01 . 1 . . . P 9 PRO HA . 19619 1 63 . 1 1 9 9 PRO HB2 H 1 2.368 0.01 . 1 . . . P 9 PRO HB2 . 19619 1 64 . 1 1 9 9 PRO HB3 H 1 2.368 0.01 . 1 . . . P 9 PRO HB3 . 19619 1 65 . 1 1 9 9 PRO HG2 H 1 1.980 0.01 . 2 . . . P 9 PRO HG2 . 19619 1 66 . 1 1 9 9 PRO HG3 H 1 1.846 0.01 . 2 . . . P 9 PRO HG3 . 19619 1 67 . 1 1 9 9 PRO HD2 H 1 3.496 0.01 . 2 . . . P 9 PRO HD2 . 19619 1 68 . 1 1 9 9 PRO HD3 H 1 2.892 0.01 . 2 . . . P 9 PRO HD3 . 19619 1 69 . 1 1 9 9 PRO CA C 13 66.580 0.1 . 1 . . . P 9 PRO CA . 19619 1 70 . 1 1 9 9 PRO CG C 13 28.220 0.1 . 1 . . . P 9 PRO CG . 19619 1 71 . 1 1 9 9 PRO CD C 13 50.367 0.1 . 1 . . . P 9 PRO CD . 19619 1 72 . 1 1 10 10 GLY H H 1 8.362 0.01 . 1 . . . P 10 GLY H . 19619 1 73 . 1 1 10 10 GLY HA2 H 1 3.568 0.01 . 2 . . . P 10 GLY HA2 . 19619 1 74 . 1 1 10 10 GLY HA3 H 1 4.341 0.01 . 2 . . . P 10 GLY HA3 . 19619 1 75 . 1 1 11 11 CYS H H 1 7.637 0.01 . 1 . . . P 11 CYS H . 19619 1 76 . 1 1 11 11 CYS HA H 1 4.021 0.01 . 1 . . . P 11 CYS HA . 19619 1 77 . 1 1 11 11 CYS HB2 H 1 2.741 0.01 . 2 . . . P 11 CYS HB2 . 19619 1 78 . 1 1 11 11 CYS HB3 H 1 3.522 0.01 . 2 . . . P 11 CYS HB3 . 19619 1 79 . 1 1 11 11 CYS CB C 13 38.733 0.1 . 1 . . . P 11 CYS CB . 19619 1 80 . 1 1 12 12 THR H H 1 8.264 0.01 . 1 . . . P 12 THR H . 19619 1 81 . 1 1 12 12 THR HA H 1 4.242 0.01 . 1 . . . P 12 THR HA . 19619 1 82 . 1 1 12 12 THR HB H 1 4.406 0.01 . 1 . . . P 12 THR HB . 19619 1 83 . 1 1 12 12 THR HG21 H 1 1.280 0.01 . 1 . . . P 12 THR HG21 . 19619 1 84 . 1 1 12 12 THR HG22 H 1 1.280 0.01 . 1 . . . P 12 THR HG21 . 19619 1 85 . 1 1 12 12 THR HG23 H 1 1.280 0.01 . 1 . . . P 12 THR HG21 . 19619 1 86 . 1 1 12 12 THR CA C 13 61.625 0.1 . 1 . . . P 12 THR CA . 19619 1 87 . 1 1 12 12 THR CB C 13 70.471 0.1 . 1 . . . P 12 THR CB . 19619 1 88 . 1 1 12 12 THR CG2 C 13 21.630 0.1 . 1 . . . P 12 THR CG2 . 19619 1 89 . 1 1 13 13 DAL CA C 13 56.174 0.1 . . . . . P 13 DAL CA . 19619 1 90 . 1 1 13 13 DAL H H 1 9.036 0.01 . . . . . P 13 DAL H . 19619 1 91 . 1 1 13 13 DAL HA H 1 4.565 0.01 . . . . . P 13 DAL HA . 19619 1 92 . 1 1 13 13 DAL HB2 H 1 3.226 0.01 . . . . . P 13 DAL HB2 . 19619 1 93 . 1 1 14 14 HYP C2 C 13 63.289 0.1 . . . . . P 14 HYP C2 . 19619 1 94 . 1 1 14 14 HYP C4 C 13 39.151 0.1 . . . . . P 14 HYP C4 . 19619 1 95 . 1 1 14 14 HYP HB H 1 1.278 0.01 . . . . . P 14 HYP HB . 19619 1 96 . 1 1 14 14 HYP HD H 1 3.660 0.01 . . . . . P 14 HYP HD . 19619 1 97 . 1 1 14 14 HYP HG H 1 3.879 0.01 . . . . . P 14 HYP HG . 19619 1 98 . 1 1 14 14 HYP HG2 H 1 2.403 0.01 . . . . . P 14 HYP HG2 . 19619 1 99 . 1 1 14 14 HYP HG3 H 1 1.970 0.01 . . . . . P 14 HYP HG3 . 19619 1 100 . 1 1 14 14 HYP HN H 1 4.549 0.01 . . . . . P 14 HYP HN . 19619 1 101 . 1 1 15 15 GLY H H 1 7.733 0.01 . 1 . . . P 15 GLY H . 19619 1 102 . 1 1 15 15 GLY HA2 H 1 3.727 0.01 . 2 . . . P 15 GLY HA2 . 19619 1 103 . 1 1 15 15 GLY HA3 H 1 4.125 0.01 . 2 . . . P 15 GLY HA3 . 19619 1 104 . 1 1 15 15 GLY CA C 13 44.942 0.1 . 1 . . . P 15 GLY CA . 19619 1 105 . 1 1 16 16 GLY H H 1 8.309 0.01 . 1 . . . P 16 GLY H . 19619 1 106 . 1 1 16 16 GLY HA2 H 1 3.572 0.01 . 2 . . . P 16 GLY HA2 . 19619 1 107 . 1 1 16 16 GLY HA3 H 1 4.330 0.01 . 2 . . . P 16 GLY HA3 . 19619 1 108 . 1 1 16 16 GLY CA C 13 44.938 0.1 . 1 . . . P 16 GLY CA . 19619 1 109 . 1 1 17 17 GLY H H 1 8.016 0.01 . 1 . . . P 17 GLY H . 19619 1 110 . 1 1 17 17 GLY HA2 H 1 3.872 0.01 . 2 . . . P 17 GLY HA2 . 19619 1 111 . 1 1 17 17 GLY HA3 H 1 4.138 0.01 . 2 . . . P 17 GLY HA3 . 19619 1 112 . 1 1 17 17 GLY CA C 13 44.935 0.1 . 1 . . . P 17 GLY CA . 19619 1 113 . 1 1 18 18 DAL H H 1 8.883 0.01 . . . . . P 18 DAL H . 19619 1 114 . 1 1 18 18 DAL HA H 1 4.631 0.01 . . . . . P 18 DAL HA . 19619 1 115 . 1 1 18 18 DAL HB H 1 3.219 0.01 . . . . . P 18 DAL HB . 19619 1 116 . 1 1 19 19 ASN HA H 1 4.631 0.01 . 1 . . . P 19 ASN HA . 19619 1 117 . 1 1 19 19 ASN HB2 H 1 2.890 0.01 . 2 . . . P 19 ASN HB2 . 19619 1 118 . 1 1 19 19 ASN HB3 H 1 2.973 0.01 . 2 . . . P 19 ASN HB3 . 19619 1 119 . 1 1 19 19 ASN HD21 H 1 6.782 0.01 . 2 . . . P 19 ASN HD21 . 19619 1 120 . 1 1 19 19 ASN HD22 H 1 7.479 0.01 . 2 . . . P 19 ASN HD22 . 19619 1 121 . 1 1 19 19 ASN CB C 13 36.807 0.1 . 1 . . . P 19 ASN CB . 19619 1 122 . 1 1 20 20 CYS H H 1 8.765 0.01 . 1 . . . P 20 CYS H . 19619 1 123 . 1 1 20 20 CYS HA H 1 4.279 0.01 . 1 . . . P 20 CYS HA . 19619 1 124 . 1 1 20 20 CYS HB2 H 1 3.776 0.01 . 2 . . . P 20 CYS HB2 . 19619 1 125 . 1 1 20 20 CYS HB3 H 1 3.061 0.01 . 2 . . . P 20 CYS HB3 . 19619 1 126 . 1 1 20 20 CYS CA C 13 57.590 0.1 . 1 . . . P 20 CYS CA . 19619 1 127 . 1 1 21 21 DAL H H 1 7.992 0.01 . . . . . P 21 DAL H . 19619 1 128 . 1 1 21 21 DAL HA H 1 5.006 0.01 . . . . . P 21 DAL HA . 19619 1 129 . 1 1 21 21 DAL HB2 H 1 3.101 0.01 . . . . . P 21 DAL HB2 . 19619 1 130 . 1 1 21 21 DAL HB3 H 1 3.002 0.01 . . . . . P 21 DAL HB3 . 19619 1 131 . 1 1 22 22 PHE H H 1 8.570 0.01 . 1 . . . P 22 PHE H . 19619 1 132 . 1 1 22 22 PHE HA H 1 4.161 0.01 . 1 . . . P 22 PHE HA . 19619 1 133 . 1 1 22 22 PHE HB2 H 1 3.034 0.01 . 2 . . . P 22 PHE HB2 . 19619 1 134 . 1 1 22 22 PHE HB3 H 1 3.331 0.01 . 2 . . . P 22 PHE HB3 . 19619 1 135 . 1 1 22 22 PHE HD1 H 1 7.278 0.01 . 1 . . . P 22 PHE HD1 . 19619 1 136 . 1 1 22 22 PHE HD2 H 1 7.278 0.01 . 1 . . . P 22 PHE HD2 . 19619 1 137 . 1 1 22 22 PHE HE1 H 1 7.350 0.01 . 1 . . . P 22 PHE HE1 . 19619 1 138 . 1 1 22 22 PHE HE2 H 1 7.350 0.01 . 1 . . . P 22 PHE HE2 . 19619 1 139 . 1 1 22 22 PHE CA C 13 62.191 0.1 . 1 . . . P 22 PHE CA . 19619 1 140 . 1 1 22 22 PHE CB C 13 39.619 0.1 . 1 . . . P 22 PHE CB . 19619 1 141 . 1 1 22 22 PHE CD1 C 13 131.537 0.1 . 1 . . . P 22 PHE CD1 . 19619 1 142 . 1 1 22 22 PHE CD2 C 13 131.537 0.1 . 1 . . . P 22 PHE CD1 . 19619 1 143 . 1 1 22 22 PHE CE2 C 13 131.179 0.1 . 1 . . . P 22 PHE CE2 . 19619 1 144 . 1 1 22 22 PHE CE1 C 13 131.179 0.1 . 1 . . . P 22 PHE CE2 . 19619 1 145 . 1 1 23 23 CYS H H 1 9.312 0.01 . 1 . . . P 23 CYS H . 19619 1 146 . 1 1 23 23 CYS HA H 1 4.030 0.01 . 1 . . . P 23 CYS HA . 19619 1 147 . 1 1 23 23 CYS HB2 H 1 2.587 0.01 . 2 . . . P 23 CYS HB2 . 19619 1 148 . 1 1 23 23 CYS HB3 H 1 3.430 0.01 . 2 . . . P 23 CYS HB3 . 19619 1 149 . 1 1 23 23 CYS CB C 13 33.962 0.1 . 1 . . . P 23 CYS CB . 19619 1 150 . 1 1 24 24 TEE CA C 13 132.158 0.1 . . . . . P 24 TEE CA . 19619 1 151 . 1 1 24 24 TEE CB C 13 157.063 0.1 . . . . . P 24 TEE CB . 19619 1 152 . 1 1 24 24 TEE HA H 1 6.964 0.01 . . . . . P 24 TEE HA . 19619 1 153 . 1 1 24 24 TEE HB2 H 1 5.725 0.01 . . . . . P 24 TEE HB2 . 19619 1 154 . 1 1 24 24 TEE HN1 H 1 8.570 0.01 . . . . . P 24 TEE HN1 . 19619 1 stop_ save_