data_27480 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27480 _Entry.Title ; Structural studies suggest aggregation as one of the modes of action for teixobactin ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-05-14 _Entry.Accession_date 2018-05-14 _Entry.Last_release_date 2018-05-14 _Entry.Original_release_date 2018-05-14 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLID-STATE _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Carl Oster . . . . 27480 2 Jozef Lewandowski . R. . . 27480 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' . 27480 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27480 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 51 27480 '15N chemical shifts' 15 27480 '1H chemical shifts' 80 27480 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 . . 2019-01-29 2018-05-14 update BMRB 'update entry citation' 27480 1 . . 2018-09-20 2018-05-14 original author 'original release' 27480 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 27478 'teixobactin in DPC micelles' 27480 BMRB 27479 'teixobactin in solution' 27480 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27480 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1039/c8sc03655a _Citation.PubMed_ID 30627403 _Citation.Full_citation . _Citation.Title ; Structural studies suggest aggregation as one of the modes of action for teixobactin. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Chem. Sci.' _Citation.Journal_name_full 'Chemical science' _Citation.Journal_volume 9 _Citation.Journal_issue 47 _Citation.Journal_ASTM . _Citation.Journal_ISSN 2041-6520 _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 8850 _Citation.Page_last 8859 _Citation.Year 2018 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Carl Oster C. . . . 27480 1 2 Grzegorz Walkowiak G. P. . . 27480 1 3 Dallas Hughes D. E. . . 27480 1 4 Amy Spoering A. L. . . 27480 1 5 Aaron Peoples A. J. . . 27480 1 6 Anita Catherwood A. C. . . 27480 1 7 Julie Tod J. A. . . 27480 1 8 Adrian Lloyd A. J. . . 27480 1 9 Torsten Herrmann T. . . . 27480 1 10 Kim Lewis K. . . . 27480 1 11 Christopher Dowson C. G. . . 27480 1 12 Jozef Lewandowski J. R. . . 27480 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27480 _Assembly.ID 1 _Assembly.Name 'teixobactin:lipid II complex in DPC micelles' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details ; The lipid II is Bacterial cell wall precursor, and the formula is: C95 H156 N8 O28 P2; and the formula_weight is 1920.269; and is obtained by enzymatic semisynthesis. ; _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 teixobactin 1 $teixobactin A . yes native no no . . . 27480 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_teixobactin _Entity.Sf_category entity _Entity.Sf_framecode teixobactin _Entity.Entry_ID 27480 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name teixobactin _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; XISXXISXAXI ; _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 yes _Entity.Nstd_linkage yes _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 11 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details ; Lactone bond formed between OG1 of 8 D-threonine and C of 11 isoleucine; The residue 10 is: L-allo-Enduracididine; C6 H12 N4 O2. ; _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Bacterial cell wall precursor' 27480 1 antibiotic 27480 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 . ZAE . 27480 1 2 . ILE . 27480 1 3 . SER . 27480 1 4 . DGN . 27480 1 5 . 28J . 27480 1 6 . ILE . 27480 1 7 . SER . 27480 1 8 . DTH . 27480 1 9 . ALA . 27480 1 10 . XXX . 27480 1 11 . ILE . 27480 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 . ZAE 1 1 27480 1 . ILE 2 2 27480 1 . SER 3 3 27480 1 . DGN 4 4 27480 1 . 28J 5 5 27480 1 . ILE 6 6 27480 1 . SER 7 7 27480 1 . DTH 8 8 27480 1 . ALA 9 9 27480 1 . XXX 10 10 27480 1 . ILE 11 11 27480 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 27480 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $teixobactin . 1597781 organism . 'Eleftheria terrae' 'Eleftheria terrae' . . Bacteria . Eleftheria terrae . . . . . . . . . . . . . 27480 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 27480 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $teixobactin . 'purified from the natural source' 'Eleftheria terrae' . . . Eleftheria terrae . . . . . . . . . . 27480 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_ZAE _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ZAE _Chem_comp.Entry_ID 27480 _Chem_comp.ID ZAE _Chem_comp.Provenance PDB _Chem_comp.Name N-methyl-D-phenylalanine _Chem_comp.Type 'D-PEPTIDE LINKING' _Chem_comp.BMRB_code ZAE _Chem_comp.PDB_code ZAE _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 ZAE _Chem_comp.Number_atoms_all 26 _Chem_comp.Number_atoms_nh 13 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C10H13NO2/c1-11-9(10(12)13)7-8-5-3-2-4-6-8/h2-6,9,11H,7H2,1H3,(H,12,13)/t9-/m1/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C10 H13 N O2' _Chem_comp.Formula_weight 179.216 _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 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 CNC(Cc1ccccc1)C(=O)O SMILES 'OpenEye OEToolkits' 1.5.0 27480 ZAE CN[C@H](Cc1ccccc1)C(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 27480 ZAE CN[C@H](Cc1ccccc1)C(O)=O SMILES_CANONICAL CACTVS 3.341 27480 ZAE CN[CH](Cc1ccccc1)C(O)=O SMILES CACTVS 3.341 27480 ZAE InChI=1S/C10H13NO2/c1-11-9(10(12)13)7-8-5-3-2-4-6-8/h2-6,9,11H,7H2,1H3,(H,12,13)/t9-/m1/s1 InChI InChI 1.03 27480 ZAE O=C(O)C(NC)Cc1ccccc1 SMILES ACDLabs 10.04 27480 ZAE SCIFESDRCALIIM-SECBINFHSA-N InChIKey InChI 1.03 27480 ZAE 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-methylamino-3-phenyl-propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 27480 ZAE N-methyl-D-phenylalanine 'SYSTEMATIC NAME' ACDLabs 10.04 27480 ZAE 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 . . . . 34.692 . 5.147 . 11.886 . 1.052 1.411 0.075 1 . 27480 ZAE CA CA CA CA . C . . R 0 . . . 1 no no . . . . 34.648 . 5.692 . 10.509 . 1.194 -0.023 -0.209 2 . 27480 ZAE C C C C . C . . N 0 . . . 1 no no . . . . 33.882 . 7.017 . 10.467 . 2.619 -0.446 0.041 3 . 27480 ZAE O O O O . O . . N 0 . . . 1 no no . . . . 33.561 . 7.596 . 11.514 . 3.432 0.364 0.418 4 . 27480 ZAE OXT OXT OXT OXT . O . . N 0 . . . 1 no no . . . . 33.600 . 7.485 . 9.254 . 2.985 -1.723 -0.154 5 . 27480 ZAE CB CB CB CB . C . . N 0 . . . 1 no no . . . . 36.067 . 5.886 . 9.998 . 0.259 -0.819 0.703 6 . 27480 ZAE CG CG CG CG . C . . N 0 . . . 1 yes no . . . . 36.930 . 6.703 . 10.909 . -1.172 -0.486 0.367 7 . 27480 ZAE CD1 CD1 CD1 CD1 . C . . N 0 . . . 1 yes no . . . . 37.767 . 6.083 . 11.827 . -1.849 -1.225 -0.585 8 . 27480 ZAE CD2 CD2 CD2 CD2 . C . . N 0 . . . 1 yes no . . . . 36.921 . 8.095 . 10.838 . -1.811 0.554 1.016 9 . 27480 ZAE CE1 CE1 CE1 CE1 . C . . N 0 . . . 1 yes no . . . . 38.584 . 6.833 . 12.661 . -3.161 -0.920 -0.893 10 . 27480 ZAE CE2 CE2 CE2 CE2 . C . . N 0 . . . 1 yes no . . . . 37.732 . 8.857 . 11.666 . -3.123 0.859 0.708 11 . 27480 ZAE CZ CZ CZ CZ . C . . N 0 . . . 1 yes no . . . . 38.566 . 8.224 . 12.578 . -3.798 0.124 -0.248 12 . 27480 ZAE C10 C10 C10 C10 . C . . N 0 . . . 1 no no . . . . 34.707 . 3.678 . 11.832 . 1.431 2.219 -1.092 13 . 27480 ZAE H H H H . H . . N 0 . . . 1 no no . . . . 35.518 . 5.472 . 12.347 . 0.114 1.628 0.376 14 . 27480 ZAE HA HA HA HA . H . . N 0 . . . 1 no yes . . . . 34.119 . 4.977 . 9.862 . 0.937 -0.215 -1.251 15 . 27480 ZAE HXT HXT HXT HXT . H . . N 0 . . . 1 no no . . . . 33.129 . 8.306 . 9.333 . 3.909 -1.946 0.020 16 . 27480 ZAE HB2 HB2 HB2 HB2 . H . . N 0 . . . 1 no no . . . . 36.529 . 4.894 . 9.889 . 0.428 -1.886 0.555 17 . 27480 ZAE HB3 HB3 HB3 HB3 . H . . N 0 . . . 1 no no . . . . 35.996 . 6.431 . 9.045 . 0.458 -0.560 1.743 18 . 27480 ZAE HD1 HD1 HD1 HD1 . H . . N 0 . . . 1 no no . . . . 37.782 . 5.005 . 11.893 . -1.352 -2.041 -1.089 19 . 27480 ZAE HD2 HD2 HD2 HD2 . H . . N 0 . . . 1 no no . . . . 36.273 . 8.587 . 10.128 . -1.284 1.129 1.764 20 . 27480 ZAE HE1 HE1 HE1 HE1 . H . . N 0 . . . 1 no no . . . . 39.231 . 6.341 . 13.372 . -3.690 -1.497 -1.638 21 . 27480 ZAE HE2 HE2 HE2 HE2 . H . . N 0 . . . 1 no no . . . . 37.715 . 9.935 . 11.602 . -3.622 1.672 1.215 22 . 27480 ZAE HZ HZ HZ HZ . H . . N 0 . . . 1 no no . . . . 39.202 . 8.811 . 13.224 . -4.823 0.363 -0.489 23 . 27480 ZAE H11 H11 H11 H11 . H . . N 0 . . . 1 no no . . . . 34.711 . 3.349 . 10.782 . 2.469 2.016 -1.354 24 . 27480 ZAE H12 H12 H12 H12 . H . . N 0 . . . 1 no no . . . . 35.609 . 3.302 . 12.337 . 0.788 1.964 -1.935 25 . 27480 ZAE H13 H13 H13 H13 . H . . N 0 . . . 1 no no . . . . 33.812 . 3.284 . 12.336 . 1.316 3.276 -0.855 26 . 27480 ZAE 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 . 27480 ZAE 2 . SING N C10 no N 2 . 27480 ZAE 3 . SING N H no N 3 . 27480 ZAE 4 . SING CA C no N 4 . 27480 ZAE 5 . SING CA CB no N 5 . 27480 ZAE 6 . SING CA HA no N 6 . 27480 ZAE 7 . DOUB C O no N 7 . 27480 ZAE 8 . SING C OXT no N 8 . 27480 ZAE 9 . SING OXT HXT no N 9 . 27480 ZAE 10 . SING CB CG no N 10 . 27480 ZAE 11 . SING CB HB2 no N 11 . 27480 ZAE 12 . SING CB HB3 no N 12 . 27480 ZAE 13 . DOUB CG CD1 yes N 13 . 27480 ZAE 14 . SING CG CD2 yes N 14 . 27480 ZAE 15 . SING CD1 CE1 yes N 15 . 27480 ZAE 16 . SING CD1 HD1 no N 16 . 27480 ZAE 17 . DOUB CD2 CE2 yes N 17 . 27480 ZAE 18 . SING CD2 HD2 no N 18 . 27480 ZAE 19 . DOUB CE1 CZ yes N 19 . 27480 ZAE 20 . SING CE1 HE1 no N 20 . 27480 ZAE 21 . SING CE2 CZ yes N 21 . 27480 ZAE 22 . SING CE2 HE2 no N 22 . 27480 ZAE 23 . SING CZ HZ no N 23 . 27480 ZAE 24 . SING C10 H11 no N 24 . 27480 ZAE 25 . SING C10 H12 no N 25 . 27480 ZAE 26 . SING C10 H13 no N 26 . 27480 ZAE stop_ save_ save_chem_comp_DGN _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DGN _Chem_comp.Entry_ID 27480 _Chem_comp.ID DGN _Chem_comp.Provenance PDB _Chem_comp.Name D-GLUTAMINE _Chem_comp.Type 'D-PEPTIDE LINKING' _Chem_comp.BMRB_code DGN _Chem_comp.PDB_code DGN _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 Q _Chem_comp.Three_letter_code DGN _Chem_comp.Number_atoms_all 20 _Chem_comp.Number_atoms_nh 10 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/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 'C5 H10 N2 O3' _Chem_comp.Formula_weight 146.144 _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 1B74 _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 C(CC(=O)N)C(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 27480 DGN C(CC(=O)N)[C@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 27480 DGN InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m1/s1 InChI InChI 1.03 27480 DGN N[C@H](CCC(N)=O)C(O)=O SMILES_CANONICAL CACTVS 3.341 27480 DGN N[CH](CCC(N)=O)C(O)=O SMILES CACTVS 3.341 27480 DGN O=C(N)CCC(N)C(=O)O SMILES ACDLabs 10.04 27480 DGN ZDXPYRJPNDTMRX-GSVOUGTGSA-N InChIKey InChI 1.03 27480 DGN 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)-2,5-diamino-5-oxo-pentanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 27480 DGN D-glutamine 'SYSTEMATIC NAME' ACDLabs 10.04 27480 DGN 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 . . . . 22.834 . 33.480 . 29.804 . 1.852 -0.150 -1.124 1 . 27480 DGN CA CA CA CA . C . . R 0 . . . 1 no no . . . . 22.324 . 33.590 . 28.511 . 0.511 0.450 -1.103 2 . 27480 DGN C C C C . C . . N 0 . . . 1 no no . . . . 21.840 . 32.263 . 28.066 . -0.249 0.021 -2.330 3 . 27480 DGN O O O O . O . . N 0 . . . 1 no no . . . . 21.313 . 32.123 . 26.945 . -0.022 -1.050 -2.839 4 . 27480 DGN OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 21.973 . 31.279 . 28.810 . -1.180 0.831 -2.859 5 . 27480 DGN CB CB CB CB . C . . N 0 . . . 1 no no . . . . 21.251 . 34.601 . 28.529 . -0.235 -0.013 0.148 6 . 27480 DGN CG CG CG CG . C . . N 0 . . . 1 no no . . . . 21.763 . 35.903 . 29.131 . 0.537 0.421 1.394 7 . 27480 DGN CD CD CD CD . C . . N 0 . . . 1 no no . . . . 20.648 . 36.832 . 29.130 . -0.198 -0.035 2.627 8 . 27480 DGN OE1 OE1 OE1 OE1 . O . . N 0 . . . 1 no no . . . . 19.488 . 36.396 . 28.937 . -1.238 -0.649 2.520 9 . 27480 DGN NE2 NE2 NE2 NE2 . N . . N 0 . . . 1 no no . . . . 21.012 . 38.127 . 29.358 . 0.299 0.237 3.850 10 . 27480 DGN H H H H . H . . N 0 . . . 1 no no . . . . 23.167 . 34.394 . 30.110 . 2.267 0.097 -2.010 11 . 27480 DGN H2 H2 H2 HN2 . H . . N 0 . . . 1 no yes . . . . 23.553 . 32.760 . 29.877 . 1.721 -1.150 -1.134 12 . 27480 DGN HA HA HA HA . H . . N 0 . . . 1 no no . . . . 23.105 . 33.918 . 27.786 . 0.600 1.536 -1.091 13 . 27480 DGN HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 21.662 . 30.427 . 28.524 . -1.669 0.556 -3.647 14 . 27480 DGN HB2 HB2 HB2 1HB . H . . N 0 . . . 1 no no . . . . 20.808 . 34.756 . 27.517 . -1.230 0.431 0.164 15 . 27480 DGN HB3 HB3 HB3 2HB . H . . N 0 . . . 1 no no . . . . 20.339 . 34.230 . 29.052 . -0.324 -1.100 0.136 16 . 27480 DGN HG2 HG2 HG2 1HG . H . . N 0 . . . 1 no no . . . . 22.223 . 35.770 . 30.137 . 1.532 -0.024 1.379 17 . 27480 DGN HG3 HG3 HG3 2HG . H . . N 0 . . . 1 no no . . . . 22.667 . 36.300 . 28.613 . 0.626 1.507 1.406 18 . 27480 DGN HE21 HE21 HE21 1HE2 . H . . N 0 . . . 0 no no . . . . 21.955 . 38.481 . 29.515 . -0.173 -0.057 4.643 19 . 27480 DGN HE22 HE22 HE22 2HE2 . H . . N 0 . . . 0 no no . . . . 20.228 . 38.779 . 29.357 . 1.132 0.727 3.936 20 . 27480 DGN 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 . 27480 DGN 2 . SING N H no N 2 . 27480 DGN 3 . SING N H2 no N 3 . 27480 DGN 4 . SING CA C no N 4 . 27480 DGN 5 . SING CA CB no N 5 . 27480 DGN 6 . SING CA HA no N 6 . 27480 DGN 7 . DOUB C O no N 7 . 27480 DGN 8 . SING C OXT no N 8 . 27480 DGN 9 . SING OXT HXT no N 9 . 27480 DGN 10 . SING CB CG no N 10 . 27480 DGN 11 . SING CB HB2 no N 11 . 27480 DGN 12 . SING CB HB3 no N 12 . 27480 DGN 13 . SING CG CD no N 13 . 27480 DGN 14 . SING CG HG2 no N 14 . 27480 DGN 15 . SING CG HG3 no N 15 . 27480 DGN 16 . DOUB CD OE1 no N 16 . 27480 DGN 17 . SING CD NE2 no N 17 . 27480 DGN 18 . SING NE2 HE21 no N 18 . 27480 DGN 19 . SING NE2 HE22 no N 19 . 27480 DGN stop_ save_ save_chem_comp_28J _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_28J _Chem_comp.Entry_ID 27480 _Chem_comp.ID 28J _Chem_comp.Provenance PDB _Chem_comp.Name D-alloisoleucine _Chem_comp.Type 'D-PEPTIDE LINKING' _Chem_comp.BMRB_code 28J _Chem_comp.PDB_code 28J _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2014-05-17 _Chem_comp.Modified_date 2014-05-17 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code 28J _Chem_comp.Number_atoms_all 22 _Chem_comp.Number_atoms_nh 9 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5+/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 . _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 'C6 H13 N O2' _Chem_comp.Formula_weight 131.173 _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 4MEX _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 AGPKZVBTJJNPAG-CRCLSJGQSA-N InChIKey InChI 1.03 27480 28J CCC(C)C(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.7.6 27480 28J CC[C@H](C)[C@@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.385 27480 28J CC[C@H](C)[C@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 27480 28J CC[CH](C)[CH](N)C(O)=O SMILES CACTVS 3.385 27480 28J InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5+/m0/s1 InChI InChI 1.03 27480 28J O=C(O)C(N)C(C)CC SMILES ACDLabs 12.01 27480 28J 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,3S)-2-azanyl-3-methyl-pentanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 27480 28J D-alloisoleucine 'SYSTEMATIC NAME' ACDLabs 12.01 27480 28J 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 . . . . 20.526 . 105.474 . 2.699 . 0.320 1.741 -0.550 1 . 27480 28J CA CA CA CA . C . . R 0 . . . 1 no no . . . . 19.144 . 104.988 . 2.487 . 0.367 0.279 -0.686 2 . 27480 28J CB CB CB CB . C . . S 0 . . . 1 no no . . . . 18.318 . 106.009 . 1.703 . -0.823 -0.341 0.050 3 . 27480 28J CG2 CG2 CG2 CG2 . C . . N 0 . . . 1 no no . . . . 18.162 . 105.537 . 0.256 . -0.828 0.137 1.504 4 . 27480 28J CG1 CG1 CG1 CG1 . C . . N 0 . . . 1 no no . . . . 16.937 . 106.151 . 2.345 . -2.123 0.087 -0.632 5 . 27480 28J CD1 CD1 CD1 CD1 . C . . N 0 . . . 1 no no . . . . 16.726 . 107.601 . 2.788 . -3.304 -0.630 0.025 6 . 27480 28J C C C C . C . . N 0 . . . 1 no no . . . . 18.542 . 104.751 . 3.718 . 1.651 -0.240 -0.090 7 . 27480 28J O O O O . O . . N 0 . . . 1 no no . . . . 18.382 . 105.665 . 4.526 . 2.267 0.436 0.699 8 . 27480 28J H20 H20 H20 H20 . H . . N 0 . . . 1 no no . . . . 21.045 . 104.791 . 3.213 . 0.361 2.015 0.420 9 . 27480 28J H21 H21 H21 H21 . H . . N 0 . . . 1 no no . . . . 19.183 . 104.057 . 1.902 . 0.322 0.010 -1.741 10 . 27480 28J H22 H22 H22 H22 . H . . N 0 . . . 1 no no . . . . 18.830 . 106.982 . 1.717 . -0.740 -1.427 0.025 11 . 27480 28J H23 H23 H23 H23 . H . . N 0 . . . 1 no no . . . . 19.155 . 105.435 . -0.206 . -0.911 1.224 1.529 12 . 27480 28J H24 H24 H24 H24 . H . . N 0 . . . 1 no no . . . . 17.649 . 104.564 . 0.241 . -1.676 -0.304 2.028 13 . 27480 28J H25 H25 H25 H25 . H . . N 0 . . . 1 no no . . . . 17.569 . 106.273 . -0.308 . 0.098 -0.168 1.990 14 . 27480 28J H26 H26 H26 H26 . H . . N 0 . . . 1 no no . . . . 16.163 . 105.875 . 1.614 . -2.250 1.165 -0.530 15 . 27480 28J H27 H27 H27 H27 . H . . N 0 . . . 1 no no . . . . 16.869 . 105.487 . 3.219 . -2.082 -0.175 -1.690 16 . 27480 28J H28 H28 H28 H28 . H . . N 0 . . . 1 no no . . . . 15.733 . 107.703 . 3.250 . -3.178 -1.708 -0.078 17 . 27480 28J H29 H29 H29 H29 . H . . N 0 . . . 1 no no . . . . 17.500 . 107.877 . 3.519 . -3.345 -0.368 1.082 18 . 27480 28J H30 H30 H30 H30 . H . . N 0 . . . 1 no no . . . . 16.794 . 108.265 . 1.914 . -4.231 -0.325 -0.461 19 . 27480 28J H2 H2 H2 H2 . H . . N 0 . . . 1 no yes . . . . 20.964 . 105.629 . 1.814 . 1.059 2.177 -1.081 20 . 27480 28J OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . . . . . . . 2.110 -1.452 -0.438 21 . 27480 28J HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . . . . . . . 2.938 -1.742 -0.030 22 . 27480 28J 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 CG2 CB no N 1 . 27480 28J 2 . SING CB CG1 no N 2 . 27480 28J 3 . SING CB CA no N 3 . 27480 28J 4 . SING CG1 CD1 no N 4 . 27480 28J 5 . SING CA N no N 5 . 27480 28J 6 . SING CA C no N 6 . 27480 28J 7 . DOUB C O no N 7 . 27480 28J 8 . SING N H20 no N 8 . 27480 28J 9 . SING CA H21 no N 9 . 27480 28J 10 . SING CB H22 no N 10 . 27480 28J 11 . SING CG2 H23 no N 11 . 27480 28J 12 . SING CG2 H24 no N 12 . 27480 28J 13 . SING CG2 H25 no N 13 . 27480 28J 14 . SING CG1 H26 no N 14 . 27480 28J 15 . SING CG1 H27 no N 15 . 27480 28J 16 . SING CD1 H28 no N 16 . 27480 28J 17 . SING CD1 H29 no N 17 . 27480 28J 18 . SING CD1 H30 no N 18 . 27480 28J 19 . SING N H2 no N 19 . 27480 28J 20 . SING C OXT no N 20 . 27480 28J 21 . SING OXT HXT no N 21 . 27480 28J stop_ save_ save_chem_comp_DTH _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DTH _Chem_comp.Entry_ID 27480 _Chem_comp.ID DTH _Chem_comp.Provenance PDB _Chem_comp.Name D-THREONINE _Chem_comp.Type 'D-PEPTIDE LINKING' _Chem_comp.BMRB_code DTH _Chem_comp.PDB_code DTH _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 DTH _Chem_comp.Number_atoms_all 17 _Chem_comp.Number_atoms_nh 8 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/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 . _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 O3' _Chem_comp.Formula_weight 119.119 _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 AYFVYJQAPQTCCC-STHAYSLISA-N InChIKey InChI 1.03 27480 DTH CC(C(C(=O)O)N)O SMILES 'OpenEye OEToolkits' 1.5.0 27480 DTH C[C@@H]([C@H](C(=O)O)N)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 27480 DTH C[C@H](O)[C@@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 27480 DTH C[CH](O)[CH](N)C(O)=O SMILES CACTVS 3.341 27480 DTH InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m0/s1 InChI InChI 1.03 27480 DTH O=C(O)C(N)C(O)C SMILES ACDLabs 10.04 27480 DTH 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,3S)-2-amino-3-hydroxy-butanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 27480 DTH D-threonine 'SYSTEMATIC NAME' ACDLabs 10.04 27480 DTH 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 . . . . 35.423 . 40.675 . 60.977 . 0.402 -1.692 -0.300 1 . 27480 DTH CA CA CA CA . C . . R 0 . . . 1 no no . . . . 34.985 . 41.140 . 59.656 . 0.054 -0.310 -0.658 2 . 27480 DTH CB CB CB CB . C . . S 0 . . . 1 no no . . . . 35.147 . 40.003 . 58.616 . 1.085 0.648 -0.058 3 . 27480 DTH CG2 CG2 CG2 CG2 . C . . N 0 . . . 1 no no . . . . 34.696 . 40.425 . 57.198 . 2.473 0.313 -0.608 4 . 27480 DTH OG1 OG1 OG1 OG1 . O . . N 0 . . . 1 no no . . . . 34.361 . 38.874 . 59.019 . 1.091 0.511 1.365 5 . 27480 DTH C C C C . C . . N 0 . . . 1 no no . . . . 35.828 . 42.378 . 59.254 . -1.313 0.020 -0.116 6 . 27480 DTH O O O O . O . . N 0 . . . 1 no no . . . . 37.051 . 42.287 . 59.273 . -1.781 -0.637 0.784 7 . 27480 DTH OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 35.235 . 43.404 . 58.961 . -2.011 1.043 -0.633 8 . 27480 DTH H H H H . H . . N 0 . . . 1 no no . . . . 35.523 . 39.680 . 60.965 . 1.358 -1.834 -0.590 9 . 27480 DTH HN2 HN2 HN2 HN2 . H . . N 0 . . . 1 no no . . . . 36.302 . 41.095 . 61.204 . 0.394 -1.741 0.708 10 . 27480 DTH HA HA HA HA . H . . N 0 . . . 1 no no . . . . 33.923 . 41.423 . 59.690 . 0.049 -0.206 -1.743 11 . 27480 DTH HB HB HB HB . H . . N 0 . . . 1 no no . . . . 36.218 . 39.755 . 58.576 . 0.827 1.673 -0.323 12 . 27480 DTH HG21 HG21 HG21 1HG2 . H . . N 0 . . . 0 no no . . . . 33.601 . 40.525 . 57.176 . 3.208 0.995 -0.180 13 . 27480 DTH HG22 HG22 HG22 2HG2 . H . . N 0 . . . 0 no no . . . . 35.158 . 41.389 . 56.938 . 2.731 -0.712 -0.342 14 . 27480 DTH HG23 HG23 HG23 3HG2 . H . . N 0 . . . 0 no no . . . . 35.009 . 39.661 . 56.471 . 2.469 0.417 -1.693 15 . 27480 DTH HG1 HG1 HG1 HOG . H . . N 0 . . . 1 no no . . . . 34.187 . 38.323 . 58.265 . 1.752 1.130 1.703 16 . 27480 DTH HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 35.864 . 44.087 . 58.760 . -2.889 1.254 -0.286 17 . 27480 DTH 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 . 27480 DTH 2 . SING N H no N 2 . 27480 DTH 3 . SING N HN2 no N 3 . 27480 DTH 4 . SING CA CB no N 4 . 27480 DTH 5 . SING CA C no N 5 . 27480 DTH 6 . SING CA HA no N 6 . 27480 DTH 7 . SING CB CG2 no N 7 . 27480 DTH 8 . SING CB OG1 no N 8 . 27480 DTH 9 . SING CB HB no N 9 . 27480 DTH 10 . SING CG2 HG21 no N 10 . 27480 DTH 11 . SING CG2 HG22 no N 11 . 27480 DTH 12 . SING CG2 HG23 no N 12 . 27480 DTH 13 . SING OG1 HG1 no N 13 . 27480 DTH 14 . DOUB C O no N 14 . 27480 DTH 15 . SING C OXT no N 15 . 27480 DTH 16 . SING OXT HXT no N 16 . 27480 DTH stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27480 _Sample.ID 1 _Sample.Type micelle _Sample.Sub_type . _Sample.Details 'Solid paste formed by ultracentrifugation of soluble aggregates' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% 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 teixobactin . . . 1 $teixobactin . . . . . mM . . . . 27480 1 2 'sodium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 27480 1 3 DPC '[U-99% 2H]' . . . . . . 45 . . mM . . . . 27480 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 27480 _Sample_condition_list.ID 1 _Sample_condition_list.Details '90 kHz magic angle spinning' loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.014 . M 27480 1 pH 6.5 . pH 27480 1 pressure 1 . atm 27480 1 temperature 273 . K 27480 1 stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 27480 _Software.ID 1 _Software.Type . _Software.Name SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 27480 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 27480 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 27480 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _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 27480 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 600 . . . 27480 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 27480 _Experiment_list.ID 1 _Experiment_list.Details '90 kHz magic angle spinning' 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-15N inverse CP' no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27480 1 2 '2D 1H-13C inverse CP' no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27480 1 3 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27480 1 4 '3D HNCO' no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27480 1 5 '3D HNCA' no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27480 1 6 '3D HCOCAHA' no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27480 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 27480 _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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 27480 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 27480 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 27480 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 27480 _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-15N inverse CP' . . . 27480 1 2 '2D 1H-13C inverse CP' . . . 27480 1 3 '3D HCCH-TOCSY' . . . 27480 1 4 '3D HNCO' . . . 27480 1 5 '3D HNCA' . . . 27480 1 6 '3D HCOCAHA' . . . 27480 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $SPARKY . . 27480 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.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 ZAE H H 1 6.785 0.00 . 1 . . . . . 1 ZAE H . 27480 1 2 . 1 1 1 1 ZAE H12 H 1 2.708 0.00 . 1 . . . . . 1 ZAE H12 . 27480 1 3 . 1 1 1 1 ZAE HA H 1 4.444 0.03 . 1 . . . . . 1 ZAE HA . 27480 1 4 . 1 1 1 1 ZAE HB2 H 1 3.141 0.00 . 1 . . . . . 1 ZAE HB2 . 27480 1 5 . 1 1 1 1 ZAE HB3 H 1 3.775 0.00 . 1 . . . . . 1 ZAE HB3 . 27480 1 6 . 1 1 1 1 ZAE C C 13 176.702 0.00 . 1 . . . . . 1 ZAE C . 27480 1 7 . 1 1 1 1 ZAE C10 C 13 33.680 0.02 . 1 . . . . . 1 ZAE C10 . 27480 1 8 . 1 1 1 1 ZAE CA C 13 64.487 0.00 . 1 . . . . . 1 ZAE CA . 27480 1 9 . 1 1 1 1 ZAE CB C 13 38.659 0.05 . 1 . . . . . 1 ZAE CB . 27480 1 10 . 1 1 1 1 ZAE N N 15 110.610 0.09 . 1 . . . . . 1 ZAE N . 27480 1 11 . 1 1 2 2 ILE H H 1 8.623 0.00 . 1 . . . . . 2 ILE H . 27480 1 12 . 1 1 2 2 ILE HA H 1 5.185 0.00 . 1 . . . . . 2 ILE HA . 27480 1 13 . 1 1 2 2 ILE HB H 1 1.073 0.00 . 1 . . . . . 2 ILE HB . 27480 1 14 . 1 1 2 2 ILE HG12 H 1 0.396 0.00 . 1 . . . . . 2 ILE HG12 . 27480 1 15 . 1 1 2 2 ILE HG13 H 1 1.236 0.00 . 1 . . . . . 2 ILE HG13 . 27480 1 16 . 1 1 2 2 ILE HG21 H 1 0.262 0.00 . 1 . . . . . 2 ILE HG22 . 27480 1 17 . 1 1 2 2 ILE HG22 H 1 0.262 0.00 . 1 . . . . . 2 ILE HG22 . 27480 1 18 . 1 1 2 2 ILE HG23 H 1 0.262 0.00 . 1 . . . . . 2 ILE HG22 . 27480 1 19 . 1 1 2 2 ILE HD11 H 1 0.522 0.00 . 1 . . . . . 2 ILE HD12 . 27480 1 20 . 1 1 2 2 ILE HD12 H 1 0.522 0.00 . 1 . . . . . 2 ILE HD12 . 27480 1 21 . 1 1 2 2 ILE HD13 H 1 0.522 0.00 . 1 . . . . . 2 ILE HD12 . 27480 1 22 . 1 1 2 2 ILE C C 13 172.636 0.00 . 1 . . . . . 2 ILE C . 27480 1 23 . 1 1 2 2 ILE CA C 13 58.936 0.00 . 1 . . . . . 2 ILE CA . 27480 1 24 . 1 1 2 2 ILE CB C 13 42.461 0.00 . 1 . . . . . 2 ILE CB . 27480 1 25 . 1 1 2 2 ILE CG1 C 13 26.988 0.01 . 1 . . . . . 2 ILE CG1 . 27480 1 26 . 1 1 2 2 ILE CG2 C 13 17.171 0.00 . 1 . . . . . 2 ILE CG2 . 27480 1 27 . 1 1 2 2 ILE CD1 C 13 14.586 0.00 . 1 . . . . . 2 ILE CD1 . 27480 1 28 . 1 1 2 2 ILE N N 15 129.539 0.00 . 1 . . . . . 2 ILE N . 27480 1 29 . 1 1 3 3 SER H H 1 9.252 0.00 . 1 . . . . . 3 SER H . 27480 1 30 . 1 1 3 3 SER HA H 1 5.440 0.00 . 1 . . . . . 3 SER HA . 27480 1 31 . 1 1 3 3 SER HB2 H 1 3.736 0.00 . 1 . . . . . 3 SER HB2 . 27480 1 32 . 1 1 3 3 SER HB3 H 1 3.689 0.04 . 1 . . . . . 3 SER HB3 . 27480 1 33 . 1 1 3 3 SER C C 13 172.656 0.00 . 1 . . . . . 3 SER C . 27480 1 34 . 1 1 3 3 SER CA C 13 57.104 0.00 . 1 . . . . . 3 SER CA . 27480 1 35 . 1 1 3 3 SER CB C 13 66.587 0.00 . 1 . . . . . 3 SER CB . 27480 1 36 . 1 1 3 3 SER N N 15 120.235 0.00 . 1 . . . . . 3 SER N . 27480 1 37 . 1 1 4 4 DGN H H 1 8.776 0.00 . 1 . . . . . 4 DGN H . 27480 1 38 . 1 1 4 4 DGN HA H 1 5.403 0.00 . 1 . . . . . 4 DGN HA . 27480 1 39 . 1 1 4 4 DGN HB2 H 1 2.046 0.00 . 1 . . . . . 4 DGN HB2 . 27480 1 40 . 1 1 4 4 DGN HB3 H 1 1.991 0.00 . 1 . . . . . 4 DGN HB3 . 27480 1 41 . 1 1 4 4 DGN HG2 H 1 2.189 0.00 . 1 . . . . . 4 DGN HG2 . 27480 1 42 . 1 1 4 4 DGN HG3 H 1 2.230 0.00 . 1 . . . . . 4 DGN HG3 . 27480 1 43 . 1 1 4 4 DGN HE21 H 1 11.370 0.00 . 1 . . . . . 4 DGN HE21 . 27480 1 44 . 1 1 4 4 DGN HE22 H 1 8.486 0.00 . 1 . . . . . 4 DGN HE22 . 27480 1 45 . 1 1 4 4 DGN C C 13 174.301 0.00 . 1 . . . . . 4 DGN C . 27480 1 46 . 1 1 4 4 DGN CA C 13 54.987 0.00 . 1 . . . . . 4 DGN CA . 27480 1 47 . 1 1 4 4 DGN CB C 13 32.190 0.00 . 1 . . . . . 4 DGN CB . 27480 1 48 . 1 1 4 4 DGN CG C 13 33.590 0.00 . 1 . . . . . 4 DGN CG . 27480 1 49 . 1 1 4 4 DGN N N 15 121.456 0.00 . 1 . . . . . 4 DGN N . 27480 1 50 . 1 1 4 4 DGN NE2 N 15 41.090 0.00 . 1 . . . . . 4 DGN NE2 . 27480 1 51 . 1 1 5 5 28J H H 1 8.242 0.00 . 1 . . . . . 5 28J H . 27480 1 52 . 1 1 5 5 28J HA H 1 5.211 0.00 . 1 . . . . . 5 28J HA . 27480 1 53 . 1 1 5 5 28J HB H 1 1.563 0.00 . 1 . . . . . 5 28J HB . 27480 1 54 . 1 1 5 5 28J HG12 H 1 0.916 0.00 . 1 . . . . . 5 28J HG12 . 27480 1 55 . 1 1 5 5 28J HG13 H 1 1.264 0.00 . 1 . . . . . 5 28J HG13 . 27480 1 56 . 1 1 5 5 28J HG22 H 1 0.799 0.00 . 1 . . . . . 5 28J HG22 . 27480 1 57 . 1 1 5 5 28J HD12 H 1 0.600 0.00 . 1 . . . . . 5 28J HD12 . 27480 1 58 . 1 1 5 5 28J C C 13 175.220 0.00 . 1 . . . . . 5 28J C . 27480 1 59 . 1 1 5 5 28J CA C 13 57.067 0.00 . 1 . . . . . 5 28J CA . 27480 1 60 . 1 1 5 5 28J CB C 13 44.096 0.00 . 1 . . . . . 5 28J CB . 27480 1 61 . 1 1 5 5 28J CG1 C 13 29.865 0.00 . 1 . . . . . 5 28J CG1 . 27480 1 62 . 1 1 5 5 28J CG2 C 13 16.468 0.00 . 1 . . . . . 5 28J CG2 . 27480 1 63 . 1 1 5 5 28J CD1 C 13 14.818 0.00 . 1 . . . . . 5 28J CD1 . 27480 1 64 . 1 1 5 5 28J N N 15 113.135 0.00 . 1 . . . . . 5 28J N . 27480 1 65 . 1 1 6 6 ILE H H 1 8.384 0.00 . 1 . . . . . 6 ILE H . 27480 1 66 . 1 1 6 6 ILE HA H 1 5.541 0.00 . 1 . . . . . 6 ILE HA . 27480 1 67 . 1 1 6 6 ILE HB H 1 1.895 0.00 . 1 . . . . . 6 ILE HB . 27480 1 68 . 1 1 6 6 ILE HG12 H 1 1.067 0.00 . 1 . . . . . 6 ILE HG12 . 27480 1 69 . 1 1 6 6 ILE HG13 H 1 1.358 0.00 . 1 . . . . . 6 ILE HG13 . 27480 1 70 . 1 1 6 6 ILE HG21 H 1 1.128 0.00 . 1 . . . . . 6 ILE HG22 . 27480 1 71 . 1 1 6 6 ILE HG22 H 1 1.128 0.00 . 1 . . . . . 6 ILE HG22 . 27480 1 72 . 1 1 6 6 ILE HG23 H 1 1.128 0.00 . 1 . . . . . 6 ILE HG22 . 27480 1 73 . 1 1 6 6 ILE HD11 H 1 0.768 0.00 . 1 . . . . . 6 ILE HD12 . 27480 1 74 . 1 1 6 6 ILE HD12 H 1 0.768 0.00 . 1 . . . . . 6 ILE HD12 . 27480 1 75 . 1 1 6 6 ILE HD13 H 1 0.768 0.00 . 1 . . . . . 6 ILE HD12 . 27480 1 76 . 1 1 6 6 ILE C C 13 176.148 0.00 . 1 . . . . . 6 ILE C . 27480 1 77 . 1 1 6 6 ILE CA C 13 57.191 0.00 . 1 . . . . . 6 ILE CA . 27480 1 78 . 1 1 6 6 ILE CB C 13 38.475 0.00 . 1 . . . . . 6 ILE CB . 27480 1 79 . 1 1 6 6 ILE CG1 C 13 26.917 0.02 . 1 . . . . . 6 ILE CG1 . 27480 1 80 . 1 1 6 6 ILE CG2 C 13 18.300 0.00 . 1 . . . . . 6 ILE CG2 . 27480 1 81 . 1 1 6 6 ILE CD1 C 13 12.445 0.00 . 1 . . . . . 6 ILE CD1 . 27480 1 82 . 1 1 6 6 ILE N N 15 121.110 0.00 . 1 . . . . . 6 ILE N . 27480 1 83 . 1 1 7 7 SER H H 1 10.958 0.00 . 1 . . . . . 7 SER H . 27480 1 84 . 1 1 7 7 SER HA H 1 4.508 0.00 . 1 . . . . . 7 SER HA . 27480 1 85 . 1 1 7 7 SER HB2 H 1 3.686 0.03 . 1 . . . . . 7 SER HB2 . 27480 1 86 . 1 1 7 7 SER HB3 H 1 4.065 0.00 . 1 . . . . . 7 SER HB3 . 27480 1 87 . 1 1 7 7 SER C C 13 177.118 0.00 . 1 . . . . . 7 SER C . 27480 1 88 . 1 1 7 7 SER CA C 13 60.811 0.10 . 1 . . . . . 7 SER CA . 27480 1 89 . 1 1 7 7 SER CB C 13 64.960 0.02 . 1 . . . . . 7 SER CB . 27480 1 90 . 1 1 7 7 SER N N 15 126.718 0.00 . 1 . . . . . 7 SER N . 27480 1 91 . 1 1 8 8 DTH H H 1 8.338 0.00 . 1 . . . . . 8 DTH H . 27480 1 92 . 1 1 8 8 DTH HA H 1 5.137 0.00 . 1 . . . . . 8 DTH HA . 27480 1 93 . 1 1 8 8 DTH HB H 1 5.416 0.00 . 1 . . . . . 8 DTH HB . 27480 1 94 . 1 1 8 8 DTH HG22 H 1 1.418 0.00 . 1 . . . . . 8 DTH HG22 . 27480 1 95 . 1 1 8 8 DTH C C 13 172.869 0.00 . 1 . . . . . 8 DTH C . 27480 1 96 . 1 1 8 8 DTH CA C 13 58.113 0.04 . 1 . . . . . 8 DTH CA . 27480 1 97 . 1 1 8 8 DTH CB C 13 72.837 0.05 . 1 . . . . . 8 DTH CB . 27480 1 98 . 1 1 8 8 DTH CG2 C 13 18.158 0.00 . 1 . . . . . 8 DTH CG2 . 27480 1 99 . 1 1 8 8 DTH N N 15 110.675 0.00 . 1 . . . . . 8 DTH N . 27480 1 100 . 1 1 9 9 ALA H H 1 8.741 0.00 . 1 . . . . . 9 ALA H . 27480 1 101 . 1 1 9 9 ALA HA H 1 4.091 0.00 . 1 . . . . . 9 ALA HA . 27480 1 102 . 1 1 9 9 ALA HB1 H 1 1.471 0.00 . 1 . . . . . 9 ALA HB2 . 27480 1 103 . 1 1 9 9 ALA HB2 H 1 1.471 0.00 . 1 . . . . . 9 ALA HB2 . 27480 1 104 . 1 1 9 9 ALA HB3 H 1 1.471 0.00 . 1 . . . . . 9 ALA HB2 . 27480 1 105 . 1 1 9 9 ALA C C 13 178.254 0.00 . 1 . . . . . 9 ALA C . 27480 1 106 . 1 1 9 9 ALA CA C 13 55.714 0.04 . 1 . . . . . 9 ALA CA . 27480 1 107 . 1 1 9 9 ALA CB C 13 19.020 0.00 . 1 . . . . . 9 ALA CB . 27480 1 108 . 1 1 9 9 ALA N N 15 128.054 0.00 . 1 . . . . . 9 ALA N . 27480 1 109 . 1 1 10 10 XXX H H 1 9.204 0.00 . 1 . . . . . 10 XXX H . 27480 1 110 . 1 1 10 10 XXX HA H 1 4.630 0.00 . 1 . . . . . 10 XXX HA . 27480 1 111 . 1 1 10 10 XXX HB2 H 1 1.780 0.00 . 1 . . . . . 10 XXX HB2 . 27480 1 112 . 1 1 10 10 XXX HB3 H 1 2.438 0.00 . 1 . . . . . 10 XXX HB3 . 27480 1 113 . 1 1 10 10 XXX HG H 1 4.019 0.00 . 1 . . . . . 10 XXX HG . 27480 1 114 . 1 1 10 10 XXX HD1 H 1 3.393 0.04 . 1 . . . . . 10 XXX HD1 . 27480 1 115 . 1 1 10 10 XXX HD2 H 1 4.254 0.06 . 1 . . . . . 10 XXX HD2 . 27480 1 116 . 1 1 10 10 XXX HZ H 1 7.879 0.00 . 1 . . . . . 10 XXX HZ . 27480 1 117 . 1 1 10 10 XXX HND H 1 7.176 0.00 . 1 . . . . . 10 XXX HND . 27480 1 118 . 1 1 10 10 XXX HNG H 1 8.718 0.00 . 1 . . . . . 10 XXX HNG . 27480 1 119 . 1 1 10 10 XXX C C 13 174.605 0.00 . 1 . . . . . 10 XXX C . 27480 1 120 . 1 1 10 10 XXX CA C 13 54.256 0.04 . 1 . . . . . 10 XXX CA . 27480 1 121 . 1 1 10 10 XXX CB C 13 40.233 0.00 . 1 . . . . . 10 XXX CB . 27480 1 122 . 1 1 10 10 XXX CG C 13 54.140 0.00 . 1 . . . . . 10 XXX CG . 27480 1 123 . 1 1 10 10 XXX CD C 13 51.315 0.01 . 1 . . . . . 10 XXX CD . 27480 1 124 . 1 1 10 10 XXX CZ C 13 175.423 0.00 . 1 . . . . . 10 XXX CZ . 27480 1 125 . 1 1 10 10 XXX N N 15 110.926 0.00 . 1 . . . . . 10 XXX N . 27480 1 126 . 1 1 10 10 XXX NG N 15 90.220 0.00 . 1 . . . . . 10 XXX NG . 27480 1 127 . 1 1 10 10 XXX ND N 15 76.390 0.00 . 1 . . . . . 10 XXX ND . 27480 1 128 . 1 1 10 10 XXX NZ N 15 70.230 0.00 . 1 . . . . . 10 XXX NZ . 27480 1 129 . 1 1 11 11 ILE H H 1 8.500 0.00 . 1 . . . . . 11 ILE H . 27480 1 130 . 1 1 11 11 ILE HA H 1 4.032 0.00 . 1 . . . . . 11 ILE HA . 27480 1 131 . 1 1 11 11 ILE HB H 1 1.798 0.00 . 1 . . . . . 11 ILE HB . 27480 1 132 . 1 1 11 11 ILE HG12 H 1 0.997 0.00 . 1 . . . . . 11 ILE HG12 . 27480 1 133 . 1 1 11 11 ILE HG13 H 1 1.502 0.00 . 1 . . . . . 11 ILE HG13 . 27480 1 134 . 1 1 11 11 ILE HG21 H 1 0.689 0.00 . 1 . . . . . 11 ILE HG22 . 27480 1 135 . 1 1 11 11 ILE HG22 H 1 0.689 0.00 . 1 . . . . . 11 ILE HG22 . 27480 1 136 . 1 1 11 11 ILE HG23 H 1 0.689 0.00 . 1 . . . . . 11 ILE HG22 . 27480 1 137 . 1 1 11 11 ILE HD11 H 1 0.684 0.00 . 1 . . . . . 11 ILE HD12 . 27480 1 138 . 1 1 11 11 ILE HD12 H 1 0.684 0.00 . 1 . . . . . 11 ILE HD12 . 27480 1 139 . 1 1 11 11 ILE HD13 H 1 0.684 0.00 . 1 . . . . . 11 ILE HD12 . 27480 1 140 . 1 1 11 11 ILE C C 13 172.983 0.00 . 1 . . . . . 11 ILE C . 27480 1 141 . 1 1 11 11 ILE CA C 13 60.547 0.00 . 1 . . . . . 11 ILE CA . 27480 1 142 . 1 1 11 11 ILE CB C 13 38.306 0.00 . 1 . . . . . 11 ILE CB . 27480 1 143 . 1 1 11 11 ILE CG1 C 13 27.792 0.00 . 1 . . . . . 11 ILE CG1 . 27480 1 144 . 1 1 11 11 ILE CG2 C 13 17.459 0.00 . 1 . . . . . 11 ILE CG2 . 27480 1 145 . 1 1 11 11 ILE CD1 C 13 12.832 0.00 . 1 . . . . . 11 ILE CD1 . 27480 1 146 . 1 1 11 11 ILE N N 15 117.961 0.00 . 1 . . . . . 11 ILE N . 27480 1 stop_ save_