data_34841 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34841 _Entry.Title ; NMR structure of arthrofactin A in micellar DPC solution ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2023-07-31 _Entry.Accession_date 2023-07-31 _Entry.Last_release_date 2023-11-13 _Entry.Original_release_date 2023-11-13 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _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 B. Kovacs B. . . . 34841 2 N. Geudens N. . . . 34841 3 J. Martins J. C. . . 34841 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'Antimicrobial peptide' . 34841 Biosurfactant . 34841 'Cyclic lipodepsipeptide' . 34841 'Non-ribosomal polypeptide' . 34841 'SURFACTANT PROTEIN' . 34841 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34841 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 43 34841 '1H chemical shifts' 91 34841 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2024-08-07 . original BMRB . 34841 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 8Q1L 'BMRB Entry Tracking System' 34841 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34841 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; NMR structure of the cyclic lipodepsipeptide arthrofactin A in micellar DPC solution ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'To be published' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD 0353 _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 . _Citation.Page_last . _Citation.Year . _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 J. Martins J. C. . . 34841 1 2 B. Kovacs B. . . . 34841 1 3 N. Geudens N. . . . 34841 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34841 _Assembly.ID 1 _Assembly.Name 'arthrofactin A' _Assembly.BMRB_code . _Assembly.Number_of_components . _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 unit_1 1 $entity_1 A A yes . . . . . . 34841 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34841 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(D) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; XXXXXXXLXIID ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer yes _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 12 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method nat _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 1372.646 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details ; 1) The polypeptide chain of arthrofactin A consists of 11 amino acids. 2) The N-terminal amino acid (D-Leu) is acylated with an (R)-3-hydroxy-decanoic acid (IG8) moeity which is indicated as the first residue. 3) The side-chain of the D-Thr4 residue is of allo-configuration (2TL). 4) The depsi (ester) bond is established between the ASP12 carboxyl and allo-2TL side-chain OH group. ; _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 . IG8 . 34841 1 2 . DLE . 34841 1 3 . DAS . 34841 1 4 . 2TL . 34841 1 5 . DLE . 34841 1 6 . DLE . 34841 1 7 . DSN . 34841 1 8 . LEU . 34841 1 9 . DSN . 34841 1 10 . ILE . 34841 1 11 . ILE . 34841 1 12 . ASP . 34841 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 . IG8 1 1 34841 1 . DLE 2 2 34841 1 . DAS 3 3 34841 1 . 2TL 4 4 34841 1 . DLE 5 5 34841 1 . DLE 6 6 34841 1 . DSN 7 7 34841 1 . LEU 8 8 34841 1 . DSN 9 9 34841 1 . ILE 10 10 34841 1 . ILE 11 11 34841 1 . ASP 12 12 34841 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 34841 _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 $entity_1 . 91465 organism . 'Pseudomonas sp. MIS38' 'Pseudomonas sp. MIS38' . . Bacteria . Pseudomonas 'Pseudomonas sp. MIS38' MIS38 . . . . . . . . . . . . 34841 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 34841 _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 $entity_1 . 'purified from the natural source' . . . . . . . . . . . . . . . . 34841 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_2TL _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_2TL _Chem_comp.Entry_ID 34841 _Chem_comp.ID 2TL _Chem_comp.Provenance PDB _Chem_comp.Name D-allothreonine _Chem_comp.Type 'D-PEPTIDE LINKING' _Chem_comp.BMRB_code 2TL _Chem_comp.PDB_code 2TL _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code T _Chem_comp.Three_letter_code 2TL _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-/m1/s1 _Chem_comp.Mon_nstd_flag no _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 Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 2RPL _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 AYFVYJQAPQTCCC-PWNYCUMCSA-N InChIKey InChI 1.03 34841 2TL CC(C(C(=O)O)N)O SMILES 'OpenEye OEToolkits' 1.5.0 34841 2TL C[C@@H](O)[C@@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 34841 2TL C[C@H]([C@H](C(=O)O)N)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 34841 2TL C[CH](O)[CH](N)C(O)=O SMILES CACTVS 3.341 34841 2TL InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m1/s1 InChI InChI 1.03 34841 2TL O=C(O)C(N)C(O)C SMILES ACDLabs 10.04 34841 2TL 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,3R)-2-amino-3-hydroxy-butanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 34841 2TL D-allothreonine 'SYSTEMATIC NAME' ACDLabs 10.04 34841 2TL 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 N N . . . . -16.010 . 2.399 . -3.799 . 0.159 1.915 0.280 1 . 34841 2TL CA CA CA CA . C . . R 0 . . . 1 N N . . . . -16.019 . 1.252 . -4.675 . 0.094 0.459 0.460 2 . 34841 2TL CB CB CB CB . C . . R 0 . . . 1 N N . . . . -16.299 . 1.740 . -6.117 . 1.169 -0.210 -0.399 3 . 34841 2TL OG1 OG1 OG1 OG1 . O . . N 0 . . . 1 N N . . . . -17.354 . 2.700 . -6.224 . 1.106 -1.626 -0.224 4 . 34841 2TL CG2 CG2 CG2 CG2 . C . . N 0 . . . 1 N N . . . . -16.594 . 0.604 . -7.096 . 2.549 0.296 0.027 5 . 34841 2TL C C C C . C . . N 0 . . . 1 N N . . . . -17.019 . 0.278 . -4.069 . -1.265 -0.039 0.040 6 . 34841 2TL O O O O . O . . N 0 . . . 1 N N . . . . -18.222 . 0.366 . -4.328 . -1.957 0.634 -0.687 7 . 34841 2TL OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . -16.545 . -0.520 . -3.111 . -1.707 -1.230 0.473 8 . 34841 2TL H H H H . H . . N 0 . . . 1 N N . . . . -16.008 . 2.092 . -2.847 . 0.006 2.168 -0.685 9 . 34841 2TL H2 H2 H2 H2 . H . . N 0 . . . 1 N Y . . . . -15.191 . 2.946 . -3.975 . -0.499 2.384 0.885 10 . 34841 2TL HA HA HA HA . H . . N 0 . . . 1 N N . . . . -15.064 . 0.712 . -4.759 . 0.262 0.214 1.509 11 . 34841 2TL HB HB HB HB . H . . N 0 . . . 1 N N . . . . -15.352 . 2.229 . -6.390 . 1.001 0.035 -1.447 12 . 34841 2TL HG1 HG1 HG1 HG1 . H . . N 0 . . . 1 N N . . . . -17.678 . 2.913 . -5.357 . 1.247 -1.917 0.688 13 . 34841 2TL HG21 HG21 HG21 HG21 . H . . N 0 . . . 0 N N . . . . -16.665 . 1.008 . -8.117 . 2.717 0.051 1.076 14 . 34841 2TL HG22 HG22 HG22 HG22 . H . . N 0 . . . 0 N N . . . . -15.783 . -0.138 . -7.051 . 3.315 -0.180 -0.584 15 . 34841 2TL HG23 HG23 HG23 HG23 . H . . N 0 . . . 0 N N . . . . -17.546 . 0.125 . -6.825 . 2.597 1.377 -0.106 16 . 34841 2TL HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . -17.266 . -0.978 . -2.694 . -2.585 -1.507 0.177 17 . 34841 2TL 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 N N 1 . 34841 2TL 2 . SING CA CB N N 2 . 34841 2TL 3 . SING CA C N N 3 . 34841 2TL 4 . SING CB OG1 N N 4 . 34841 2TL 5 . SING CB CG2 N N 5 . 34841 2TL 6 . DOUB C O N N 6 . 34841 2TL 7 . SING C OXT N N 7 . 34841 2TL 8 . SING N H N N 8 . 34841 2TL 9 . SING N H2 N N 9 . 34841 2TL 10 . SING CA HA N N 10 . 34841 2TL 11 . SING CB HB N N 11 . 34841 2TL 12 . SING OG1 HG1 N N 12 . 34841 2TL 13 . SING CG2 HG21 N N 13 . 34841 2TL 14 . SING CG2 HG22 N N 14 . 34841 2TL 15 . SING CG2 HG23 N N 15 . 34841 2TL 16 . SING OXT HXT N N 16 . 34841 2TL stop_ save_ save_chem_comp_DAS _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DAS _Chem_comp.Entry_ID 34841 _Chem_comp.ID DAS _Chem_comp.Provenance PDB _Chem_comp.Name 'D-ASPARTIC ACID' _Chem_comp.Type 'D-PEPTIDE LINKING' _Chem_comp.BMRB_code DAS _Chem_comp.PDB_code DAS _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces DSP _Chem_comp.One_letter_code D _Chem_comp.Three_letter_code DAS _Chem_comp.Number_atoms_all 16 _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/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m1/s1 _Chem_comp.Mon_nstd_flag no _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 H7 N O4' _Chem_comp.Formula_weight 133.103 _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 1AN1 _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(C(C(=O)O)N)C(=O)O SMILES 'OpenEye OEToolkits' 1.5.0 34841 DAS C([C@H](C(=O)O)N)C(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 34841 DAS CKLJMWTZIZZHCS-UWTATZPHSA-N InChIKey InChI 1.03 34841 DAS InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m1/s1 InChI InChI 1.03 34841 DAS N[C@H](CC(O)=O)C(O)=O SMILES_CANONICAL CACTVS 3.341 34841 DAS N[CH](CC(O)=O)C(O)=O SMILES CACTVS 3.341 34841 DAS O=C(O)CC(N)C(=O)O SMILES ACDLabs 10.04 34841 DAS 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-aminobutanedioic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 34841 DAS 'D-aspartic acid' 'SYSTEMATIC NAME' ACDLabs 10.04 34841 DAS 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 N N . . . . 17.583 . 59.747 . 30.265 . 1.659 -0.052 -0.266 1 . 34841 DAS CA CA CA CA . C . . R 0 . . . 1 N N . . . . 18.873 . 59.859 . 30.954 . 0.266 0.365 -0.472 2 . 34841 DAS C C C C . C . . N 0 . . . 1 N N . . . . 19.982 . 60.297 . 29.948 . -0.163 0.007 -1.872 3 . 34841 DAS O O O O . O . . N 0 . . . 1 N N . . . . 19.687 . 60.632 . 28.810 . 0.320 -0.951 -2.425 4 . 34841 DAS CB CB CB CB . C . . N 0 . . . 1 N N . . . . 18.788 . 60.798 . 32.128 . -0.634 -0.350 0.535 5 . 34841 DAS CG CG CG CG . C . . N 0 . . . 1 N N . . . . 18.684 . 62.225 . 31.716 . -0.205 0.007 1.935 6 . 34841 DAS OD1 OD1 OD1 OD1 . O . . N 0 . . . 1 N N . . . . 17.604 . 62.665 . 31.218 . 0.725 0.757 2.108 7 . 34841 DAS OD2 OD2 OD2 OD2 . O . . N 0 . . . 1 N N . . . . 19.688 . 62.908 . 31.932 . -0.857 -0.507 2.989 8 . 34841 DAS OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . 21.246 . 60.177 . 30.330 . -1.082 0.754 -2.503 9 . 34841 DAS H H H H . H . . N 0 . . . 1 N N . . . . 16.857 . 59.460 . 30.922 . 2.199 0.359 -1.012 10 . 34841 DAS H2 H2 H2 HN2 . H . . N 0 . . . 1 N Y . . . . 17.633 . 59.124 . 29.458 . 1.687 -1.051 -0.405 11 . 34841 DAS HA HA HA HA . H . . N 0 . . . 1 N N . . . . 19.145 . 58.856 . 31.359 . 0.185 1.442 -0.331 12 . 34841 DAS HB2 HB2 HB2 1HB . H . . N 0 . . . 1 N N . . . . 17.949 . 60.515 . 32.806 . -1.668 -0.040 0.382 13 . 34841 DAS HB3 HB3 HB3 2HB . H . . N 0 . . . 1 N N . . . . 19.644 . 60.644 . 32.825 . -0.553 -1.428 0.395 14 . 34841 DAS HD2 HD2 HD2 HD2 . H . . N 0 . . . 1 N N . . . . 19.621 . 63.818 . 31.669 . -0.582 -0.277 3.887 15 . 34841 DAS HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . 21.921 . 60.443 . 29.717 . -1.358 0.524 -3.401 16 . 34841 DAS 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 N N 1 . 34841 DAS 2 . SING N H N N 2 . 34841 DAS 3 . SING N H2 N N 3 . 34841 DAS 4 . SING CA C N N 4 . 34841 DAS 5 . SING CA CB N N 5 . 34841 DAS 6 . SING CA HA N N 6 . 34841 DAS 7 . DOUB C O N N 7 . 34841 DAS 8 . SING C OXT N N 8 . 34841 DAS 9 . SING CB CG N N 9 . 34841 DAS 10 . SING CB HB2 N N 10 . 34841 DAS 11 . SING CB HB3 N N 11 . 34841 DAS 12 . DOUB CG OD1 N N 12 . 34841 DAS 13 . SING CG OD2 N N 13 . 34841 DAS 14 . SING OD2 HD2 N N 14 . 34841 DAS 15 . SING OXT HXT N N 15 . 34841 DAS stop_ save_ save_chem_comp_DLE _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DLE _Chem_comp.Entry_ID 34841 _Chem_comp.ID DLE _Chem_comp.Provenance PDB _Chem_comp.Name D-LEUCINE _Chem_comp.Type 'D-PEPTIDE LINKING' _Chem_comp.BMRB_code DLE _Chem_comp.PDB_code DLE _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code L _Chem_comp.Three_letter_code DLE _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/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m1/s1 _Chem_comp.Mon_nstd_flag no _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 no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1GMK _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)CC(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 34841 DLE CC(C)C[C@@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 34841 DLE CC(C)C[C@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 34841 DLE CC(C)C[CH](N)C(O)=O SMILES CACTVS 3.341 34841 DLE InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m1/s1 InChI InChI 1.03 34841 DLE O=C(O)C(N)CC(C)C SMILES ACDLabs 10.04 34841 DLE ROHFNLRQFUQHCH-RXMQYKEDSA-N InChIKey InChI 1.03 34841 DLE stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2R)-2-amino-4-methyl-pentanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 34841 DLE D-leucine 'SYSTEMATIC NAME' ACDLabs 10.04 34841 DLE 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 N N . . . . 13.228 . -0.750 . 7.284 . 1.579 0.865 -0.459 1 . 34841 DLE CA CA CA CA . C . . R 0 . . . 1 N N . . . . 12.726 . -1.779 . 8.236 . 0.165 0.466 -0.464 2 . 34841 DLE CB CB CB CB . C . . N 0 . . . 1 N N . . . . 11.198 . -1.770 . 8.316 . -0.068 -0.596 0.610 3 . 34841 DLE CG CG CG CG . C . . N 0 . . . 1 N N . . . . 10.552 . -0.587 . 9.017 . 0.176 0.012 1.992 4 . 34841 DLE CD1 CD1 CD1 CD1 . C . . N 0 . . . 1 N N . . . . 9.440 . 0.069 . 8.179 . -0.879 1.083 2.272 5 . 34841 DLE CD2 CD2 CD2 CD2 . C . . N 0 . . . 1 N N . . . . 9.991 . -1.069 . 10.349 . 0.086 -1.083 3.055 6 . 34841 DLE C C C C . C . . N 0 . . . 1 N N . . . . 13.370 . -1.627 . 9.629 . -0.192 -0.096 -1.815 7 . 34841 DLE O O O O . O . . N 0 . . . 1 N N . . . . 13.261 . -0.584 . 10.279 . 0.647 -0.660 -2.477 8 . 34841 DLE OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . 14.037 . -2.675 . 10.093 . -1.444 0.027 -2.284 9 . 34841 DLE H H H H . H . . N 0 . . . 1 N N . . . . 14.246 . -0.756 . 7.230 . 1.708 1.485 -1.245 10 . 34841 DLE H2 H2 H2 HN2 . H . . N 0 . . . 1 N Y . . . . 12.871 . 0.177 . 7.514 . 2.115 0.033 -0.655 11 . 34841 DLE HA HA HA HA . H . . N 0 . . . 1 N N . . . . 13.031 . -2.775 . 7.839 . -0.457 1.336 -0.256 12 . 34841 DLE HB2 HB2 HB2 1HB . H . . N 0 . . . 1 N N . . . . 10.771 . -1.873 . 7.291 . 0.617 -1.429 0.452 13 . 34841 DLE HB3 HB3 HB3 2HB . H . . N 0 . . . 1 N N . . . . 10.844 . -2.718 . 8.783 . -1.095 -0.955 0.548 14 . 34841 DLE HG HG HG HG . H . . N 0 . . . 1 N N . . . . 11.330 . 0.195 . 9.171 . 1.168 0.463 2.019 15 . 34841 DLE HD11 HD11 HD11 1HD1 . H . . N 0 . . . 0 N N . . . . 8.965 . 0.937 . 8.693 . -0.704 1.517 3.256 16 . 34841 DLE HD12 HD12 HD12 2HD1 . H . . N 0 . . . 0 N N . . . . 9.818 . 0.360 . 7.171 . -0.814 1.864 1.514 17 . 34841 DLE HD13 HD13 HD13 3HD1 . H . . N 0 . . . 0 N N . . . . 8.673 . -0.681 . 7.874 . -1.871 0.631 2.244 18 . 34841 DLE HD21 HD21 HD21 1HD2 . H . . N 0 . . . 0 N N . . . . 9.516 . -0.200 . 10.863 . -0.930 -1.475 3.088 19 . 34841 DLE HD22 HD22 HD22 2HD2 . H . . N 0 . . . 0 N N . . . . 9.295 . -1.932 . 10.234 . 0.777 -1.889 2.807 20 . 34841 DLE HD23 HD23 HD23 3HD2 . H . . N 0 . . . 0 N N . . . . 10.758 . -1.575 . 10.980 . 0.347 -0.668 4.028 21 . 34841 DLE HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . 14.433 . -2.581 . 10.951 . -1.674 -0.334 -3.150 22 . 34841 DLE 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 N N 1 . 34841 DLE 2 . SING N H N N 2 . 34841 DLE 3 . SING N H2 N N 3 . 34841 DLE 4 . SING CA CB N N 4 . 34841 DLE 5 . SING CA C N N 5 . 34841 DLE 6 . SING CA HA N N 6 . 34841 DLE 7 . SING CB CG N N 7 . 34841 DLE 8 . SING CB HB2 N N 8 . 34841 DLE 9 . SING CB HB3 N N 9 . 34841 DLE 10 . SING CG CD1 N N 10 . 34841 DLE 11 . SING CG CD2 N N 11 . 34841 DLE 12 . SING CG HG N N 12 . 34841 DLE 13 . SING CD1 HD11 N N 13 . 34841 DLE 14 . SING CD1 HD12 N N 14 . 34841 DLE 15 . SING CD1 HD13 N N 15 . 34841 DLE 16 . SING CD2 HD21 N N 16 . 34841 DLE 17 . SING CD2 HD22 N N 17 . 34841 DLE 18 . SING CD2 HD23 N N 18 . 34841 DLE 19 . DOUB C O N N 19 . 34841 DLE 20 . SING C OXT N N 20 . 34841 DLE 21 . SING OXT HXT N N 21 . 34841 DLE stop_ save_ save_chem_comp_DSN _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DSN _Chem_comp.Entry_ID 34841 _Chem_comp.ID DSN _Chem_comp.Provenance PDB _Chem_comp.Name D-SERINE _Chem_comp.Type 'D-PEPTIDE LINKING' _Chem_comp.BMRB_code DSN _Chem_comp.PDB_code DSN _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code S _Chem_comp.Three_letter_code DSN _Chem_comp.Number_atoms_all 14 _Chem_comp.Number_atoms_nh 7 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m1/s1 _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C3 H7 N O3' _Chem_comp.Formula_weight 105.093 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag yes _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1BFW _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID C(C(C(=O)O)N)O SMILES 'OpenEye OEToolkits' 1.5.0 34841 DSN C([C@H](C(=O)O)N)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 34841 DSN InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m1/s1 InChI InChI 1.03 34841 DSN MTCFGRXMJLQNBG-UWTATZPHSA-N InChIKey InChI 1.03 34841 DSN N[C@H](CO)C(O)=O SMILES_CANONICAL CACTVS 3.341 34841 DSN N[CH](CO)C(O)=O SMILES CACTVS 3.341 34841 DSN O=C(O)C(N)CO SMILES ACDLabs 10.04 34841 DSN stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2R)-2-amino-3-hydroxy-propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 34841 DSN D-serine 'SYSTEMATIC NAME' ACDLabs 10.04 34841 DSN stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 N N . . . . 2.939 . 10.455 . -1.900 . -0.787 -0.923 0.538 1 . 34841 DSN CA CA CA CA . C . . R 0 . . . 1 N N . . . . 2.468 . 11.798 . -2.190 . -0.469 -2.117 -0.207 2 . 34841 DSN C C C C . C . . N 0 . . . 1 N N . . . . 1.876 . 11.853 . -3.600 . -1.299 -2.093 -1.474 3 . 34841 DSN O O O O . O . . N 0 . . . 1 N N . . . . 0.872 . 11.200 . -3.881 . -1.583 -1.087 -2.112 4 . 34841 DSN OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . . . . . . . -1.749 -3.331 -1.808 5 . 34841 DSN CB CB CB CB . C . . N 0 . . . 1 N N . . . . 1.430 . 12.251 . -1.161 . 1.014 -2.190 -0.542 6 . 34841 DSN OG OG OG OG . O . . N 0 . . . 1 N N . . . . 1.463 . 11.453 . 0.019 . 1.271 -3.390 -1.262 7 . 34841 DSN H H H H . H . . N 0 . . . 1 N N . . . . 3.333 . 10.418 . -0.960 . -1.409 -0.247 0.132 8 . 34841 DSN H2 H2 H2 HN2 . H . . N 0 . . . 1 N Y . . . . 3.597 . 10.120 . -2.604 . -0.233 -0.692 1.345 9 . 34841 DSN HA HA HA HA . H . . N 0 . . . 1 N N . . . . 3.337 . 12.493 . -2.132 . -0.782 -2.950 0.431 10 . 34841 DSN HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . -0.367 . 0.034 . -0.875 . -2.322 -3.366 -2.604 11 . 34841 DSN HB2 HB2 HB2 1HB . H . . N 0 . . . 1 N N . . . . 1.545 . 13.333 . -0.920 . 1.622 -2.208 0.368 12 . 34841 DSN HB3 HB3 HB3 2HB . H . . N 0 . . . 1 N N . . . . 0.406 . 12.276 . -1.603 . 1.331 -1.339 -1.154 13 . 34841 DSN HG HG HG HOG . H . . N 0 . . . 1 N N . . . . 0.818 . 11.734 . 0.657 . 1.917 -3.168 -1.952 14 . 34841 DSN stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CA N N 1 . 34841 DSN 2 . SING N H N N 2 . 34841 DSN 3 . SING N H2 N N 3 . 34841 DSN 4 . SING CA C N N 4 . 34841 DSN 5 . SING CA CB N N 5 . 34841 DSN 6 . SING CA HA N N 6 . 34841 DSN 7 . DOUB C O N N 7 . 34841 DSN 8 . SING C OXT N N 8 . 34841 DSN 9 . SING OXT HXT N N 9 . 34841 DSN 10 . SING CB OG N N 10 . 34841 DSN 11 . SING CB HB2 N N 11 . 34841 DSN 12 . SING CB HB3 N N 12 . 34841 DSN 13 . SING OG HG N N 13 . 34841 DSN stop_ save_ save_chem_comp_IG8 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_IG8 _Chem_comp.Entry_ID 34841 _Chem_comp.ID IG8 _Chem_comp.Provenance PDB _Chem_comp.Name '(3~{R})-3-oxidanyldecanoic acid' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code IG8 _Chem_comp.Ambiguous_flag . _Chem_comp.Initial_date . _Chem_comp.Modified_date . _Chem_comp.Release_status . _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code . _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag no _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 . _Chem_comp.Paramagnetic . _Chem_comp.Aromatic . _Chem_comp.Formula 'C10 H20 O3' _Chem_comp.Formula_weight 188.264 _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 . _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag . _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site . _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_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 CA . CA . . C . . N . . . . . no . . . . . . . . . . . . . . 86 . 34841 IG8 C . C . . C . . N . . . . . no . . . . . . . . . . . . . . 87 . 34841 IG8 O . O . . O . . N . . . . . no . . . . . . . . . . . . . . 88 . 34841 IG8 CB . CB . . C . . R . . . . . no . . . . . . . . . . . . . . 89 . 34841 IG8 CG2 . CG2 . . C . . N . . . . . no . . . . . . . . . . . . . . 90 . 34841 IG8 OG1 . OG1 . . O . . N . . . . . no . . . . . . . . . . . . . . 91 . 34841 IG8 CD . CD . . C . . N . . . . . no . . . . . . . . . . . . . . 92 . 34841 IG8 CE . CE . . C . . N . . . . . no . . . . . . . . . . . . . . 93 . 34841 IG8 CZ . CZ . . C . . N . . . . . no . . . . . . . . . . . . . . 94 . 34841 IG8 CH . CH . . C . . N . . . . . no . . . . . . . . . . . . . . 95 . 34841 IG8 CI . CI . . C . . N . . . . . no . . . . . . . . . . . . . . 96 . 34841 IG8 CT . CT . . C . . N . . . . . no . . . . . . . . . . . . . . 97 . 34841 IG8 O1 . O1 . . O . . N . . . . . no . . . . . . . . . . . . . . 98 . 34841 IG8 HA1 . HA1 . . H . . N . . . . . no . . . . . . . . . . . . . . 99 . 34841 IG8 HA2 . HA2 . . H . . N . . . . . no . . . . . . . . . . . . . . 100 . 34841 IG8 HB . HB . . H . . N . . . . . no . . . . . . . . . . . . . . 101 . 34841 IG8 HG21 . HG21 . . H . . N . . . . . no . . . . . . . . . . . . . . 102 . 34841 IG8 HG22 . HG22 . . H . . N . . . . . no . . . . . . . . . . . . . . 103 . 34841 IG8 HG1 . HG1 . . H . . N . . . . . no . . . . . . . . . . . . . . 104 . 34841 IG8 HD1 . HD1 . . H . . N . . . . . no . . . . . . . . . . . . . . 105 . 34841 IG8 HD2 . HD2 . . H . . N . . . . . no . . . . . . . . . . . . . . 106 . 34841 IG8 HE1 . HE1 . . H . . N . . . . . no . . . . . . . . . . . . . . 107 . 34841 IG8 HE2 . HE2 . . H . . N . . . . . no . . . . . . . . . . . . . . 108 . 34841 IG8 HZ1 . HZ1 . . H . . N . . . . . no . . . . . . . . . . . . . . 109 . 34841 IG8 HZ2 . HZ2 . . H . . N . . . . . no . . . . . . . . . . . . . . 110 . 34841 IG8 HH1 . HH1 . . H . . N . . . . . no . . . . . . . . . . . . . . 111 . 34841 IG8 HH2 . HH2 . . H . . N . . . . . no . . . . . . . . . . . . . . 112 . 34841 IG8 HI2 . HI2 . . H . . N . . . . . no . . . . . . . . . . . . . . 113 . 34841 IG8 HI3 . HI3 . . H . . N . . . . . no . . . . . . . . . . . . . . 114 . 34841 IG8 HI1 . HI1 . . H . . N . . . . . no . . . . . . . . . . . . . . 115 . 34841 IG8 HT1 . HT1 . . H . . N . . . . . no . . . . . . . . . . . . . . 116 . 34841 IG8 HT2 . HT2 . . H . . N . . . . . no . . . . . . . . . . . . . . 117 . 34841 IG8 H1 . H1 . . H . . N . . . . . no . . . . . . . . . . . . . . 118 . 34841 IG8 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 OG1 CB no N 81 . 34841 IG8 2 . SING C CA no N 82 . 34841 IG8 3 . DOUB C O no N 83 . 34841 IG8 4 . SING CA CB no N 84 . 34841 IG8 5 . SING CB CG2 no N 85 . 34841 IG8 6 . SING CG2 CD no N 86 . 34841 IG8 7 . SING CD CE no N 87 . 34841 IG8 8 . SING CE CZ no N 88 . 34841 IG8 9 . SING CZ CH no N 89 . 34841 IG8 10 . SING CH CT no N 90 . 34841 IG8 11 . SING CT CI no N 91 . 34841 IG8 12 . SING C O1 no N 92 . 34841 IG8 13 . SING CA HA1 no N 93 . 34841 IG8 14 . SING CA HA2 no N 94 . 34841 IG8 15 . SING CB HB no N 95 . 34841 IG8 16 . SING CG2 HG21 no N 96 . 34841 IG8 17 . SING CG2 HG22 no N 97 . 34841 IG8 18 . SING OG1 HG1 no N 98 . 34841 IG8 19 . SING CD HD1 no N 99 . 34841 IG8 20 . SING CD HD2 no N 100 . 34841 IG8 21 . SING CE HE1 no N 101 . 34841 IG8 22 . SING CE HE2 no N 102 . 34841 IG8 23 . SING CZ HZ1 no N 103 . 34841 IG8 24 . SING CZ HZ2 no N 104 . 34841 IG8 25 . SING CH HH1 no N 105 . 34841 IG8 26 . SING CH HH2 no N 106 . 34841 IG8 27 . SING CI HI2 no N 107 . 34841 IG8 28 . SING CI HI3 no N 108 . 34841 IG8 29 . SING CI HI1 no N 109 . 34841 IG8 30 . SING CT HT1 no N 110 . 34841 IG8 31 . SING CT HT2 no N 111 . 34841 IG8 32 . SING O1 H1 no N 112 . 34841 IG8 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34841 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.3 mM NA arthrofactin A, 142.8 mM [U-2H] DPC, 90% H2O/10% D2O' _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 'arthrofactin A' 'natural abundance' . . 1 $entity_1 . . 1.3 . . mM 0.05 . . . 34841 1 2 DPC [U-2H] . . . . . . 142.8 . . mM 0.05 . . . 34841 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 34841 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _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 'ionic strength' 26 . mM 34841 1 pH 7.4 . pH 34841 1 pressure 1 . atm 34841 1 temperature 310 . K 34841 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34841 _Software.ID 1 _Software.Type . _Software.Name Amber _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . 34841 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 34841 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34841 _Software.ID 2 _Software.Type . _Software.Name AmberTools _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . 34841 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 34841 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34841 _Software.ID 3 _Software.Type . _Software.Name TopSpin _Software.Version 3.x _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 34841 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 34841 3 processing . 34841 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 34841 _Software.ID 4 _Software.Type . _Software.Name 'CcpNmr Analysis' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Vuister et al.' . . 34841 4 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 34841 4 'peak picking' . 34841 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 34841 _Software.ID 5 _Software.Type . _Software.Name CNS _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 34841 5 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 34841 5 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 34841 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details 'Prodigy Cryoprobe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE II' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 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 34841 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . 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 NMR_spectrometer_1 Bruker 'AVANCE II' . 700 . . . 34841 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 34841 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34841 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34841 1 3 '2D 1H-1H COSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34841 1 4 '2D 1H-13C HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34841 1 5 '2D 1H-13 HMBC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34841 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 34841 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _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 TMS 'methyl protons' . . . . ppm 0.000 internal indirect 0.251449530 . . . . . 34841 1 H 1 TMS 'methyl protons' . . . . ppm 0.000 internal indirect 1.0 . . . . . 34841 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 34841 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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 $chem_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 NOESY' . . . 34841 1 2 '2D 1H-1H TOCSY' . . . 34841 1 3 '2D 1H-1H COSY' . . . 34841 1 4 '2D 1H-13C HSQC' . . . 34841 1 5 '2D 1H-13 HMBC' . . . 34841 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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 IG8 CA C 13 43.4 0.00 . 1 . . . . A 1 IG8 CA . 34841 1 2 . 1 . 1 1 1 IG8 CB C 13 68.6 0.00 . 1 . . . . A 1 IG8 CB . 34841 1 3 . 1 . 1 1 1 IG8 HA1 H 1 2.82 0.00 . 2 . . . . A 1 IG8 HA1 . 34841 1 4 . 1 . 1 1 1 IG8 HA2 H 1 2.70 0.00 . 2 . . . . A 1 IG8 HA2 . 34841 1 5 . 1 . 1 1 1 IG8 HB H 1 4.16 0.00 . 1 . . . . A 1 IG8 HB . 34841 1 6 . 1 . 1 2 2 DLE H H 1 9.26 0.00 . 1 . . . . A 2 DLE H . 34841 1 7 . 1 . 1 2 2 DLE CA C 13 56.1 0.00 . 1 . . . . A 2 DLE CA . 34841 1 8 . 1 . 1 2 2 DLE CB C 13 39.1 0.00 . 1 . . . . A 2 DLE CB . 34841 1 9 . 1 . 1 2 2 DLE CD1 C 13 22.0 0.00 . 2 . . . . A 2 DLE CD1 . 34841 1 10 . 1 . 1 2 2 DLE CD2 C 13 22.2 0.00 . 2 . . . . A 2 DLE CD2 . 34841 1 11 . 1 . 1 2 2 DLE CG C 13 24.5 0.00 . 1 . . . . A 2 DLE CG . 34841 1 12 . 1 . 1 2 2 DLE HA H 1 3.98 0.00 . 1 . . . . A 2 DLE HA . 34841 1 13 . 1 . 1 2 2 DLE HB2 H 1 1.79 0.00 . 2 . . . . A 2 DLE HB2 . 34841 1 14 . 1 . 1 2 2 DLE HB3 H 1 1.75 0.00 . 2 . . . . A 2 DLE HB3 . 34841 1 15 . 1 . 1 2 2 DLE HD11 H 1 1.05 0.00 . 2 . . . . A 2 DLE HD11 . 34841 1 16 . 1 . 1 2 2 DLE HD12 H 1 1.05 0.00 . 2 . . . . A 2 DLE HD12 . 34841 1 17 . 1 . 1 2 2 DLE HD13 H 1 1.05 0.00 . 2 . . . . A 2 DLE HD13 . 34841 1 18 . 1 . 1 2 2 DLE HD21 H 1 1.00 0.00 . 2 . . . . A 2 DLE HD21 . 34841 1 19 . 1 . 1 2 2 DLE HD22 H 1 1.00 0.00 . 2 . . . . A 2 DLE HD22 . 34841 1 20 . 1 . 1 2 2 DLE HD23 H 1 1.00 0.00 . 2 . . . . A 2 DLE HD23 . 34841 1 21 . 1 . 1 2 2 DLE HG H 1 1.85 0.00 . 1 . . . . A 2 DLE HG . 34841 1 22 . 1 . 1 3 3 DAS H H 1 9.00 0.00 . 1 . . . . A 3 DAS H . 34841 1 23 . 1 . 1 3 3 DAS CA C 13 53.6 0.00 . 1 . . . . A 3 DAS CA . 34841 1 24 . 1 . 1 3 3 DAS CB C 13 35.3 0.00 . 1 . . . . A 3 DAS CB . 34841 1 25 . 1 . 1 3 3 DAS HA H 1 4.37 0.00 . 1 . . . . A 3 DAS HA . 34841 1 26 . 1 . 1 3 3 DAS HB2 H 1 2.86 0.00 . 2 . . . . A 3 DAS HB2 . 34841 1 27 . 1 . 1 3 3 DAS HB3 H 1 2.80 0.00 . 2 . . . . A 3 DAS HB3 . 34841 1 28 . 1 . 1 4 4 2TL H H 1 7.63 0.00 . 1 . . . . A 4 2TL H . 34841 1 29 . 1 . 1 4 4 2TL CA C 13 59.7 0.00 . 1 . . . . A 4 2TL CA . 34841 1 30 . 1 . 1 4 4 2TL CB C 13 69.4 0.00 . 1 . . . . A 4 2TL CB . 34841 1 31 . 1 . 1 4 4 2TL CG2 C 13 17.3 0.00 . 1 . . . . A 4 2TL CG2 . 34841 1 32 . 1 . 1 4 4 2TL HA H 1 4.37 0.00 . 1 . . . . A 4 2TL HA . 34841 1 33 . 1 . 1 4 4 2TL HB H 1 5.68 0.00 . 1 . . . . A 4 2TL HB . 34841 1 34 . 1 . 1 4 4 2TL HG21 H 1 1.38 0.00 . 1 . . . . A 4 2TL HG21 . 34841 1 35 . 1 . 1 4 4 2TL HG22 H 1 1.38 0.00 . 1 . . . . A 4 2TL HG22 . 34841 1 36 . 1 . 1 4 4 2TL HG23 H 1 1.38 0.00 . 1 . . . . A 4 2TL HG23 . 34841 1 37 . 1 . 1 5 5 DLE H H 1 8.37 0.00 . 1 . . . . A 5 DLE H . 34841 1 38 . 1 . 1 5 5 DLE CA C 13 55.9 0.00 . 1 . . . . A 5 DLE CA . 34841 1 39 . 1 . 1 5 5 DLE CB C 13 39.5 0.00 . 1 . . . . A 5 DLE CB . 34841 1 40 . 1 . 1 5 5 DLE CD1 C 13 20.4 0.00 . 2 . . . . A 5 DLE CD1 . 34841 1 41 . 1 . 1 5 5 DLE CD2 C 13 20.1 0.00 . 2 . . . . A 5 DLE CD2 . 34841 1 42 . 1 . 1 5 5 DLE CG C 13 24.9 0.00 . 1 . . . . A 5 DLE CG . 34841 1 43 . 1 . 1 5 5 DLE HA H 1 4.09 0.00 . 1 . . . . A 5 DLE HA . 34841 1 44 . 1 . 1 5 5 DLE HB2 H 1 1.88 0.00 . 2 . . . . A 5 DLE HB2 . 34841 1 45 . 1 . 1 5 5 DLE HB3 H 1 1.77 0.00 . 2 . . . . A 5 DLE HB3 . 34841 1 46 . 1 . 1 5 5 DLE HD11 H 1 0.98 0.00 . 2 . . . . A 5 DLE HD11 . 34841 1 47 . 1 . 1 5 5 DLE HD12 H 1 0.98 0.00 . 2 . . . . A 5 DLE HD12 . 34841 1 48 . 1 . 1 5 5 DLE HD13 H 1 0.98 0.00 . 2 . . . . A 5 DLE HD13 . 34841 1 49 . 1 . 1 5 5 DLE HD21 H 1 0.93 0.00 . 2 . . . . A 5 DLE HD21 . 34841 1 50 . 1 . 1 5 5 DLE HD22 H 1 0.93 0.00 . 2 . . . . A 5 DLE HD22 . 34841 1 51 . 1 . 1 5 5 DLE HD23 H 1 0.93 0.00 . 2 . . . . A 5 DLE HD23 . 34841 1 52 . 1 . 1 5 5 DLE HG H 1 1.77 0.00 . 4 . . . . A 5 DLE HG . 34841 1 53 . 1 . 1 6 6 DLE H H 1 8.28 0.00 . 1 . . . . A 6 DLE H . 34841 1 54 . 1 . 1 6 6 DLE CA C 13 53.6 0.00 . 1 . . . . A 6 DLE CA . 34841 1 55 . 1 . 1 6 6 DLE CB C 13 38.6 0.00 . 1 . . . . A 6 DLE CB . 34841 1 56 . 1 . 1 6 6 DLE CD1 C 13 22.9 0.00 . 2 . . . . A 6 DLE CD1 . 34841 1 57 . 1 . 1 6 6 DLE CD2 C 13 22.4 0.00 . 2 . . . . A 6 DLE CD2 . 34841 1 58 . 1 . 1 6 6 DLE CG C 13 24.6 0.00 . 1 . . . . A 6 DLE CG . 34841 1 59 . 1 . 1 6 6 DLE HA H 1 4.12 0.00 . 1 . . . . A 6 DLE HA . 34841 1 60 . 1 . 1 6 6 DLE HB2 H 1 1.88 0.00 . 2 . . . . A 6 DLE HB2 . 34841 1 61 . 1 . 1 6 6 DLE HB3 H 1 1.78 0.00 . 2 . . . . A 6 DLE HB3 . 34841 1 62 . 1 . 1 6 6 DLE HD11 H 1 0.98 0.00 . 2 . . . . A 6 DLE HD11 . 34841 1 63 . 1 . 1 6 6 DLE HD12 H 1 0.98 0.00 . 2 . . . . A 6 DLE HD12 . 34841 1 64 . 1 . 1 6 6 DLE HD13 H 1 0.98 0.00 . 2 . . . . A 6 DLE HD13 . 34841 1 65 . 1 . 1 6 6 DLE HD21 H 1 0.93 0.00 . 2 . . . . A 6 DLE HD21 . 34841 1 66 . 1 . 1 6 6 DLE HD22 H 1 0.93 0.00 . 2 . . . . A 6 DLE HD22 . 34841 1 67 . 1 . 1 6 6 DLE HD23 H 1 0.93 0.00 . 2 . . . . A 6 DLE HD23 . 34841 1 68 . 1 . 1 6 6 DLE HG H 1 1.96 0.00 . 1 . . . . A 6 DLE HG . 34841 1 69 . 1 . 1 7 7 DSN H H 1 7.66 0.00 . 1 . . . . A 7 DSN H . 34841 1 70 . 1 . 1 7 7 DSN CA C 13 58.4 0.00 . 1 . . . . A 7 DSN CA . 34841 1 71 . 1 . 1 7 7 DSN CB C 13 61.5 0.00 . 1 . . . . A 7 DSN CB . 34841 1 72 . 1 . 1 7 7 DSN HA H 1 4.27 0.00 . 4 . . . . A 7 DSN HA . 34841 1 73 . 1 . 1 7 7 DSN HB2 H 1 4.27 0.00 . 2 . . . . A 7 DSN HB2 . 34841 1 74 . 1 . 1 7 7 DSN HB3 H 1 4.19 0.00 . 2 . . . . A 7 DSN HB3 . 34841 1 75 . 1 . 1 8 8 LEU H H 1 7.32 0.00 . 1 . . . . A 8 LEU H . 34841 1 76 . 1 . 1 8 8 LEU HA H 1 4.29 0.00 . 1 . . . . A 8 LEU HA . 34841 1 77 . 1 . 1 8 8 LEU HB2 H 1 1.89 0.00 . 2 . . . . A 8 LEU HB2 . 34841 1 78 . 1 . 1 8 8 LEU HB3 H 1 1.73 0.00 . 2 . . . . A 8 LEU HB3 . 34841 1 79 . 1 . 1 8 8 LEU HG H 1 1.89 0.00 . 4 . . . . A 8 LEU HG . 34841 1 80 . 1 . 1 8 8 LEU HD11 H 1 1.02 0.00 . 2 . . . . A 8 LEU HD11 . 34841 1 81 . 1 . 1 8 8 LEU HD12 H 1 1.02 0.00 . 2 . . . . A 8 LEU HD12 . 34841 1 82 . 1 . 1 8 8 LEU HD13 H 1 1.02 0.00 . 2 . . . . A 8 LEU HD13 . 34841 1 83 . 1 . 1 8 8 LEU HD21 H 1 0.98 0.00 . 2 . . . . A 8 LEU HD21 . 34841 1 84 . 1 . 1 8 8 LEU HD22 H 1 0.98 0.00 . 2 . . . . A 8 LEU HD22 . 34841 1 85 . 1 . 1 8 8 LEU HD23 H 1 0.98 0.00 . 2 . . . . A 8 LEU HD23 . 34841 1 86 . 1 . 1 8 8 LEU CA C 13 53.5 0.00 . 1 . . . . A 8 LEU CA . 34841 1 87 . 1 . 1 8 8 LEU CB C 13 40.3 0.00 . 1 . . . . A 8 LEU CB . 34841 1 88 . 1 . 1 8 8 LEU CG C 13 24.6 0.00 . 1 . . . . A 8 LEU CG . 34841 1 89 . 1 . 1 8 8 LEU CD1 C 13 23.1 0.00 . 2 . . . . A 8 LEU CD1 . 34841 1 90 . 1 . 1 8 8 LEU CD2 C 13 22.1 0.00 . 2 . . . . A 8 LEU CD2 . 34841 1 91 . 1 . 1 9 9 DSN H H 1 8.20 0.00 . 1 . . . . A 9 DSN H . 34841 1 92 . 1 . 1 9 9 DSN CA C 13 57.4 0.00 . 1 . . . . A 9 DSN CA . 34841 1 93 . 1 . 1 9 9 DSN CB C 13 61.2 0.00 . 1 . . . . A 9 DSN CB . 34841 1 94 . 1 . 1 9 9 DSN HA H 1 4.27 0.00 . 1 . . . . A 9 DSN HA . 34841 1 95 . 1 . 1 9 9 DSN HB2 H 1 3.88 0.00 . 2 . . . . A 9 DSN HB2 . 34841 1 96 . 1 . 1 9 9 DSN HB3 H 1 3.80 0.00 . 2 . . . . A 9 DSN HB3 . 34841 1 97 . 1 . 1 10 10 ILE H H 1 8.13 0.00 . 1 . . . . A 10 ILE H . 34841 1 98 . 1 . 1 10 10 ILE HA H 1 4.16 0.00 . 1 . . . . A 10 ILE HA . 34841 1 99 . 1 . 1 10 10 ILE HB H 1 1.76 0.00 . 1 . . . . A 10 ILE HB . 34841 1 100 . 1 . 1 10 10 ILE HG12 H 1 1.60 0.00 . 1 . . . . A 10 ILE HG12 . 34841 1 101 . 1 . 1 10 10 ILE HG13 H 1 1.13 0.00 . 1 . . . . A 10 ILE HG13 . 34841 1 102 . 1 . 1 10 10 ILE HG21 H 1 1.00 0.00 . 1 . . . . A 10 ILE HG21 . 34841 1 103 . 1 . 1 10 10 ILE HG22 H 1 1.00 0.00 . 1 . . . . A 10 ILE HG22 . 34841 1 104 . 1 . 1 10 10 ILE HG23 H 1 1.00 0.00 . 1 . . . . A 10 ILE HG23 . 34841 1 105 . 1 . 1 10 10 ILE HD11 H 1 0.93 0.00 . 1 . . . . A 10 ILE HD11 . 34841 1 106 . 1 . 1 10 10 ILE HD12 H 1 0.93 0.00 . 1 . . . . A 10 ILE HD12 . 34841 1 107 . 1 . 1 10 10 ILE HD13 H 1 0.93 0.00 . 1 . . . . A 10 ILE HD13 . 34841 1 108 . 1 . 1 10 10 ILE CA C 13 60.3 0.00 . 1 . . . . A 10 ILE CA . 34841 1 109 . 1 . 1 10 10 ILE CB C 13 36.9 0.00 . 1 . . . . A 10 ILE CB . 34841 1 110 . 1 . 1 10 10 ILE CG1 C 13 24.9 0.00 . 1 . . . . A 10 ILE CG1 . 34841 1 111 . 1 . 1 10 10 ILE CG2 C 13 15.2 0.00 . 1 . . . . A 10 ILE CG2 . 34841 1 112 . 1 . 1 10 10 ILE CD1 C 13 10.9 0.00 . 1 . . . . A 10 ILE CD1 . 34841 1 113 . 1 . 1 11 11 ILE H H 1 7.36 0.00 . 1 . . . . A 11 ILE H . 34841 1 114 . 1 . 1 11 11 ILE HA H 1 4.40 0.00 . 1 . . . . A 11 ILE HA . 34841 1 115 . 1 . 1 11 11 ILE HB H 1 1.78 0.00 . 1 . . . . A 11 ILE HB . 34841 1 116 . 1 . 1 11 11 ILE HG12 H 1 1.53 0.00 . 1 . . . . A 11 ILE HG12 . 34841 1 117 . 1 . 1 11 11 ILE HG13 H 1 1.15 0.00 . 1 . . . . A 11 ILE HG13 . 34841 1 118 . 1 . 1 11 11 ILE HG21 H 1 0.98 0.00 . 1 . . . . A 11 ILE HG21 . 34841 1 119 . 1 . 1 11 11 ILE HG22 H 1 0.98 0.00 . 1 . . . . A 11 ILE HG22 . 34841 1 120 . 1 . 1 11 11 ILE HG23 H 1 0.98 0.00 . 1 . . . . A 11 ILE HG23 . 34841 1 121 . 1 . 1 11 11 ILE HD11 H 1 0.93 0.00 . 1 . . . . A 11 ILE HD11 . 34841 1 122 . 1 . 1 11 11 ILE HD12 H 1 0.93 0.00 . 1 . . . . A 11 ILE HD12 . 34841 1 123 . 1 . 1 11 11 ILE HD13 H 1 0.93 0.00 . 1 . . . . A 11 ILE HD13 . 34841 1 124 . 1 . 1 11 11 ILE CA C 13 56.6 0.00 . 1 . . . . A 11 ILE CA . 34841 1 125 . 1 . 1 11 11 ILE CB C 13 39.3 0.00 . 1 . . . . A 11 ILE CB . 34841 1 126 . 1 . 1 11 11 ILE CG1 C 13 24.8 0.00 . 1 . . . . A 11 ILE CG1 . 34841 1 127 . 1 . 1 11 11 ILE CG2 C 13 15.1 0.00 . 1 . . . . A 11 ILE CG2 . 34841 1 128 . 1 . 1 11 11 ILE CD1 C 13 11.4 0.00 . 1 . . . . A 11 ILE CD1 . 34841 1 129 . 1 . 1 12 12 ASP H H 1 8.90 0.00 . 1 . . . . A 12 ASP H . 34841 1 130 . 1 . 1 12 12 ASP HA H 1 4.42 0.00 . 1 . . . . A 12 ASP HA . 34841 1 131 . 1 . 1 12 12 ASP HB2 H 1 2.80 0.00 . 2 . . . . A 12 ASP HB2 . 34841 1 132 . 1 . 1 12 12 ASP HB3 H 1 2.80 0.00 . 2 . . . . A 12 ASP HB3 . 34841 1 133 . 1 . 1 12 12 ASP CA C 13 51.4 0.00 . 1 . . . . A 12 ASP CA . 34841 1 134 . 1 . 1 12 12 ASP CB C 13 36.4 0.00 . 1 . . . . A 12 ASP CB . 34841 1 stop_ save_