data_30358 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30358 _Entry.Title ; Solution structure of de novo macrocycle design9.1 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2017-10-25 _Entry.Accession_date 2017-10-25 _Entry.Last_release_date 2017-12-21 _Entry.Original_release_date 2017-12-21 _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 SOLUTION _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 . 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 M. Shortridge M. D. . . 30358 2 P. Hosseinzadeh P. . . . 30358 3 F. Pardo-Avila F. . . . 30358 4 G. Varani G. . . . 30358 5 D. Baker D. . . . 30358 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'DE NOVO PROTEIN' . 30358 'de novo' . 30358 macrocycle . 30358 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30358 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 63 30358 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 . . 2017-12-26 . original BMRB . 30358 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6BEO 'BMRB Entry Tracking System' 30358 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30358 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1126/science.aap7577 _Citation.PubMed_ID 29242347 _Citation.Full_citation . _Citation.Title ; Comprehensive computational design of ordered peptide macrocycles. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Science _Citation.Journal_name_full . _Citation.Journal_volume 358 _Citation.Journal_issue 6369 _Citation.Journal_ASTM SCIEAS _Citation.Journal_ISSN 1095-9203 _Citation.Journal_CSD 0038 _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 1461 _Citation.Page_last 1466 _Citation.Year 2017 _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 P. Hosseinzadeh P. . . . 30358 1 2 G. Bhardwaj G. . . . 30358 1 3 V. Mulligan V. K. . . 30358 1 4 M. Shortridge M. D. . . 30358 1 5 T. Craven T. W. . . 30358 1 6 F. Pardo-Avila F. . . . 30358 1 7 S. Rettie S. A. . . 30358 1 8 D. Kim D. E. . . 30358 1 9 D. Silva D. A. . . 30358 1 10 Y. Ibrahim Y. M. . . 30358 1 11 I. Webb I. K. . . 30358 1 12 J. Cort J. R. . . 30358 1 13 J. Adkins J. N. . . 30358 1 14 G. Varani G. . . . 30358 1 15 D. Baker D. . . . 30358 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30358 _Assembly.ID 1 _Assembly.Name (DPR)PY(DHI)PKDL(DGN) _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 entity_1 1 $entity_1 A A yes . . . . . . 30358 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30358 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; XPYXPKDLX ; _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 9 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 1096.234 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _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 . DPR . 30358 1 2 . PRO . 30358 1 3 . TYR . 30358 1 4 . DHI . 30358 1 5 . PRO . 30358 1 6 . LYS . 30358 1 7 . ASP . 30358 1 8 . LEU . 30358 1 9 . DGN . 30358 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 . DPR 1 1 30358 1 . PRO 2 2 30358 1 . TYR 3 3 30358 1 . DHI 4 4 30358 1 . PRO 5 5 30358 1 . LYS 6 6 30358 1 . ASP 7 7 30358 1 . LEU 8 8 30358 1 . DGN 9 9 30358 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 30358 _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 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 30358 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 30358 _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 . 'chemical synthesis' . . . . . . . . . . . . . . . . 30358 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_DPR _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DPR _Chem_comp.Entry_ID 30358 _Chem_comp.ID DPR _Chem_comp.Provenance PDB _Chem_comp.Name D-PROLINE _Chem_comp.Type 'D-PEPTIDE LINKING' _Chem_comp.BMRB_code DPR _Chem_comp.PDB_code DPR _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code P _Chem_comp.Three_letter_code DPR _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/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/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 H9 N O2' _Chem_comp.Formula_weight 115.130 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag yes _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID C1CC(NC1)C(=O)O SMILES 'OpenEye OEToolkits' 1.7.0 30358 DPR C1C[C@@H](NC1)C(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 30358 DPR InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1 InChI InChI 1.03 30358 DPR O=C(O)C1NCCC1 SMILES ACDLabs 12.01 30358 DPR OC(=O)[C@H]1CCCN1 SMILES_CANONICAL CACTVS 3.370 30358 DPR OC(=O)[CH]1CCCN1 SMILES CACTVS 3.370 30358 DPR ONIBWKKTOPOVIA-SCSAIBSYSA-N InChIKey InChI 1.03 30358 DPR 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)-pyrrolidine-2-carboxylic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.0 30358 DPR D-proline 'SYSTEMATIC NAME' ACDLabs 12.01 30358 DPR stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 no no . . . . -4.206 . 7.451 . -17.843 . 0.814 0.974 0.670 1 . 30358 DPR CA CA CA CA . C . . R 0 . . . 1 no no . . . . -3.893 . 8.671 . -18.566 . -0.014 -0.244 0.598 2 . 30358 DPR CB CB CB CB . C . . N 0 . . . 1 no no . . . . -5.242 . 9.255 . -18.952 . 0.728 -1.247 -0.310 3 . 30358 DPR CG CG CG CG . C . . N 0 . . . 1 no no . . . . -6.239 . 8.113 . -18.840 . 2.199 -0.759 -0.242 4 . 30358 DPR CD CD CD CD . C . . N 0 . . . 1 no no . . . . -5.571 . 6.986 . -18.070 . 2.016 0.777 -0.168 5 . 30358 DPR C C C C . C . . N 0 . . . 1 no no . . . . -2.999 . 8.379 . -19.774 . -1.360 0.086 0.006 6 . 30358 DPR O O O O . O . . N 0 . . . 1 no no . . . . -3.431 . 7.734 . -20.727 . -1.509 1.105 -0.626 7 . 30358 DPR OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . . . . . . . -2.393 -0.753 0.180 8 . 30358 DPR H H H HT1 . H . . N 0 . . . 1 no yes . . . . -3.576 . 6.736 . -18.147 . 0.293 1.784 0.370 9 . 30358 DPR HA HA HA HA . H . . N 0 . . . 1 no no . . . . -3.318 . 9.388 . -17.962 . -0.138 -0.667 1.595 10 . 30358 DPR HB2 HB2 HB2 HB1 . H . . N 0 . . . 1 no no . . . . -5.517 . 10.078 . -18.276 . 0.639 -2.260 0.083 11 . 30358 DPR HB3 HB3 HB3 HB2 . H . . N 0 . . . 1 no no . . . . -5.215 . 9.648 . -19.979 . 0.351 -1.194 -1.331 12 . 30358 DPR HG2 HG2 HG2 HG1 . H . . N 0 . . . 1 no no . . . . -7.140 . 8.451 . -18.307 . 2.695 -1.137 0.653 13 . 30358 DPR HG3 HG3 HG3 HG2 . H . . N 0 . . . 1 no no . . . . -6.527 . 7.765 . -19.843 . 2.747 -1.045 -1.140 14 . 30358 DPR HD2 HD2 HD2 HD1 . H . . N 0 . . . 1 no no . . . . -5.580 . 6.051 . -18.650 . 1.855 1.188 -1.165 15 . 30358 DPR HD3 HD3 HD3 HD2 . H . . N 0 . . . 1 no no . . . . -6.088 . 6.796 . -17.118 . 2.885 1.241 0.299 16 . 30358 DPR HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . . . . . . . -3.237 -0.500 -0.219 17 . 30358 DPR 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 . 30358 DPR 2 . SING N CD no N 2 . 30358 DPR 3 . SING N H no N 3 . 30358 DPR 4 . SING CA CB no N 4 . 30358 DPR 5 . SING CA C no N 5 . 30358 DPR 6 . SING CA HA no N 6 . 30358 DPR 7 . SING CB CG no N 7 . 30358 DPR 8 . SING CB HB2 no N 8 . 30358 DPR 9 . SING CB HB3 no N 9 . 30358 DPR 10 . SING CG CD no N 10 . 30358 DPR 11 . SING CG HG2 no N 11 . 30358 DPR 12 . SING CG HG3 no N 12 . 30358 DPR 13 . SING CD HD2 no N 13 . 30358 DPR 14 . SING CD HD3 no N 14 . 30358 DPR 15 . DOUB C O no N 15 . 30358 DPR 16 . SING C OXT no N 16 . 30358 DPR 17 . SING OXT HXT no N 17 . 30358 DPR stop_ save_ save_chem_comp_DGN _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DGN _Chem_comp.Entry_ID 30358 _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 30358 DGN C(CC(=O)N)[C@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30358 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 30358 DGN N[C@H](CCC(N)=O)C(O)=O SMILES_CANONICAL CACTVS 3.341 30358 DGN N[CH](CCC(N)=O)C(O)=O SMILES CACTVS 3.341 30358 DGN O=C(N)CCC(N)C(=O)O SMILES ACDLabs 10.04 30358 DGN ZDXPYRJPNDTMRX-GSVOUGTGSA-N InChIKey InChI 1.03 30358 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 30358 DGN D-glutamine 'SYSTEMATIC NAME' ACDLabs 10.04 30358 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 . 30358 DGN CA CA CA CA . C . . R 0 . . . 1 no no . . . . 22.324 . 33.590 . 28.511 . 0.511 0.450 -1.103 2 . 30358 DGN C C C C . C . . N 0 . . . 1 no no . . . . 21.840 . 32.263 . 28.066 . -0.249 0.021 -2.330 3 . 30358 DGN O O O O . O . . N 0 . . . 1 no no . . . . 21.313 . 32.123 . 26.945 . -0.022 -1.050 -2.839 4 . 30358 DGN OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 21.973 . 31.279 . 28.810 . -1.180 0.831 -2.859 5 . 30358 DGN CB CB CB CB . C . . N 0 . . . 1 no no . . . . 21.251 . 34.601 . 28.529 . -0.235 -0.013 0.148 6 . 30358 DGN CG CG CG CG . C . . N 0 . . . 1 no no . . . . 21.763 . 35.903 . 29.131 . 0.537 0.421 1.394 7 . 30358 DGN CD CD CD CD . C . . N 0 . . . 1 no no . . . . 20.648 . 36.832 . 29.130 . -0.198 -0.035 2.627 8 . 30358 DGN OE1 OE1 OE1 OE1 . O . . N 0 . . . 1 no no . . . . 19.488 . 36.396 . 28.937 . -1.238 -0.649 2.520 9 . 30358 DGN NE2 NE2 NE2 NE2 . N . . N 0 . . . 1 no no . . . . 21.012 . 38.127 . 29.358 . 0.299 0.237 3.850 10 . 30358 DGN H H H H . H . . N 0 . . . 1 no no . . . . 23.167 . 34.394 . 30.110 . 2.267 0.097 -2.010 11 . 30358 DGN H2 H2 H2 HN2 . H . . N 0 . . . 1 no yes . . . . 23.553 . 32.760 . 29.877 . 1.721 -1.150 -1.134 12 . 30358 DGN HA HA HA HA . H . . N 0 . . . 1 no no . . . . 23.105 . 33.918 . 27.786 . 0.600 1.536 -1.091 13 . 30358 DGN HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 21.662 . 30.427 . 28.524 . -1.669 0.556 -3.647 14 . 30358 DGN HB2 HB2 HB2 1HB . H . . N 0 . . . 1 no no . . . . 20.808 . 34.756 . 27.517 . -1.230 0.431 0.164 15 . 30358 DGN HB3 HB3 HB3 2HB . H . . N 0 . . . 1 no no . . . . 20.339 . 34.230 . 29.052 . -0.324 -1.100 0.136 16 . 30358 DGN HG2 HG2 HG2 1HG . H . . N 0 . . . 1 no no . . . . 22.223 . 35.770 . 30.137 . 1.532 -0.024 1.379 17 . 30358 DGN HG3 HG3 HG3 2HG . H . . N 0 . . . 1 no no . . . . 22.667 . 36.300 . 28.613 . 0.626 1.507 1.406 18 . 30358 DGN HE21 HE21 HE21 1HE2 . H . . N 0 . . . 0 no no . . . . 21.955 . 38.481 . 29.515 . -0.173 -0.057 4.643 19 . 30358 DGN HE22 HE22 HE22 2HE2 . H . . N 0 . . . 0 no no . . . . 20.228 . 38.779 . 29.357 . 1.132 0.727 3.936 20 . 30358 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 . 30358 DGN 2 . SING N H no N 2 . 30358 DGN 3 . SING N H2 no N 3 . 30358 DGN 4 . SING CA C no N 4 . 30358 DGN 5 . SING CA CB no N 5 . 30358 DGN 6 . SING CA HA no N 6 . 30358 DGN 7 . DOUB C O no N 7 . 30358 DGN 8 . SING C OXT no N 8 . 30358 DGN 9 . SING OXT HXT no N 9 . 30358 DGN 10 . SING CB CG no N 10 . 30358 DGN 11 . SING CB HB2 no N 11 . 30358 DGN 12 . SING CB HB3 no N 12 . 30358 DGN 13 . SING CG CD no N 13 . 30358 DGN 14 . SING CG HG2 no N 14 . 30358 DGN 15 . SING CG HG3 no N 15 . 30358 DGN 16 . DOUB CD OE1 no N 16 . 30358 DGN 17 . SING CD NE2 no N 17 . 30358 DGN 18 . SING NE2 HE21 no N 18 . 30358 DGN 19 . SING NE2 HE22 no N 19 . 30358 DGN stop_ save_ save_chem_comp_DHI _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DHI _Chem_comp.Entry_ID 30358 _Chem_comp.ID DHI _Chem_comp.Provenance PDB _Chem_comp.Name D-HISTIDINE _Chem_comp.Type 'D-PEPTIDE LINKING' _Chem_comp.BMRB_code DHI _Chem_comp.PDB_code DHI _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 H _Chem_comp.Three_letter_code DHI _Chem_comp.Number_atoms_all 21 _Chem_comp.Number_atoms_nh 11 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/p+1/t5-/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 1 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C6 H10 N3 O2' _Chem_comp.Formula_weight 156.162 _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 yes _Chem_comp.Model_coordinates_db_code 1CZQ _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 HNDVDQJCIGZPNO-RXMQYKEDSA-O InChIKey InChI 1.03 30358 DHI ; InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/p+1/t5-/m1/s1 ; InChI InChI 1.03 30358 DHI N[C@H](Cc1c[nH]c[nH+]1)C(O)=O SMILES_CANONICAL CACTVS 3.341 30358 DHI N[CH](Cc1c[nH]c[nH+]1)C(O)=O SMILES CACTVS 3.341 30358 DHI O=C(O)C(N)Cc1cnc[nH+]1 SMILES ACDLabs 10.04 30358 DHI c1c([nH+]c[nH]1)CC(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 30358 DHI c1c([nH+]c[nH]1)C[C@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30358 DHI 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-(1H-imidazol-3-ium-4-yl)propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 30358 DHI 3-(1H-imidazol-3-ium-4-yl)-D-alanine 'SYSTEMATIC NAME' ACDLabs 10.04 30358 DHI 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 . . . . 19.100 . -5.379 . 34.342 . -0.850 1.469 0.782 1 . 30358 DHI CA CA CA CA . C . . R 0 . . . 1 no no . . . . 19.731 . -5.018 . 35.624 . -1.064 0.063 0.414 2 . 30358 DHI C C C C . C . . N 0 . . . 1 no no . . . . 21.156 . -4.636 . 35.329 . -2.508 -0.143 0.038 3 . 30358 DHI O O O O . O . . N 0 . . . 1 no no . . . . 21.412 . -3.743 . 34.536 . -3.036 -1.377 0.054 4 . 30358 DHI CB CB CB CB . C . . N 0 . . . 1 no no . . . . 18.970 . -3.888 . 36.284 . -0.171 -0.293 -0.777 5 . 30358 DHI CG CG CG CG . C . . N 0 . . . 1 yes no . . . . 17.655 . -4.321 . 36.854 . 1.276 -0.205 -0.364 6 . 30358 DHI ND1 ND1 ND1 ND1 . N . . N 1 . . . 1 yes no . . . . 16.650 . -3.445 . 37.187 . 2.081 0.854 -0.536 7 . 30358 DHI CD2 CD2 CD2 CD2 . C . . N 0 . . . 1 yes no . . . . 17.178 . -5.567 . 37.104 . 1.988 -1.177 0.237 8 . 30358 DHI CE1 CE1 CE1 CE1 . C . . N 0 . . . 1 yes no . . . . 15.595 . -4.134 . 37.608 . 3.263 0.577 -0.057 9 . 30358 DHI NE2 NE2 NE2 NE2 . N . . N 0 . . . 1 yes no . . . . 15.894 . -5.419 . 37.562 . 3.249 -0.681 0.432 10 . 30358 DHI OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 22.091 . -5.298 . 36.003 . -3.191 0.802 -0.278 11 . 30358 DHI H H H H . H . . N 0 . . . 1 no no . . . . 18.133 . -5.638 . 34.542 . -1.093 2.021 -0.027 12 . 30358 DHI H2 H2 H2 HN2 . H . . N 0 . . . 1 no yes . . . . 19.610 . -6.102 . 33.835 . -1.528 1.688 1.497 13 . 30358 DHI HA HA HA HA . H . . N 0 . . . 1 no no . . . . 19.712 . -5.874 . 36.338 . -0.813 -0.576 1.260 14 . 30358 DHI HB2 HB2 HB2 1HB . H . . N 0 . . . 1 no no . . . . 19.594 . -3.388 . 37.060 . -0.393 -1.308 -1.107 15 . 30358 DHI HB3 HB3 HB3 2HB . H . . N 0 . . . 1 no no . . . . 18.836 . -3.034 . 35.579 . -0.359 0.404 -1.593 16 . 30358 DHI HD1 HD1 HD1 HD1 . H . . N 0 . . . 1 no no . . . . 16.682 . -2.427 . 37.129 . 1.824 1.694 -0.947 17 . 30358 DHI HD2 HD2 HD2 HD2 . H . . N 0 . . . 1 no no . . . . 17.726 . -6.513 . 36.962 . 1.632 -2.159 0.513 18 . 30358 DHI HE1 HE1 HE1 HE1 . H . . N 0 . . . 1 no no . . . . 14.632 . -3.710 . 37.940 . 4.114 1.243 -0.056 19 . 30358 DHI HE2 HE2 HE2 HE2 . H . . N 0 . . . 1 no no . . . . 15.249 . -6.162 . 37.831 . 3.993 -1.147 0.845 20 . 30358 DHI HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 22.990 . -5.056 . 35.816 . . . . 21 . 30358 DHI 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 . 30358 DHI 2 . SING N H no N 2 . 30358 DHI 3 . SING N H2 no N 3 . 30358 DHI 4 . SING CA C no N 4 . 30358 DHI 5 . SING CA CB no N 5 . 30358 DHI 6 . SING CA HA no N 6 . 30358 DHI 7 . DOUB C O no N 7 . 30358 DHI 8 . SING C OXT no N 8 . 30358 DHI 9 . SING CB CG no N 9 . 30358 DHI 10 . SING CB HB2 no N 10 . 30358 DHI 11 . SING CB HB3 no N 11 . 30358 DHI 12 . SING CG ND1 yes N 12 . 30358 DHI 13 . DOUB CG CD2 yes N 13 . 30358 DHI 14 . DOUB ND1 CE1 yes N 14 . 30358 DHI 15 . SING ND1 HD1 no N 15 . 30358 DHI 16 . SING CD2 NE2 yes N 16 . 30358 DHI 17 . SING CD2 HD2 no N 17 . 30358 DHI 18 . SING CE1 NE2 yes N 18 . 30358 DHI 19 . SING CE1 HE1 no N 19 . 30358 DHI 20 . SING NE2 HE2 no N 20 . 30358 DHI 21 . SING OXT HXT no N 21 . 30358 DHI stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30358 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '5 mg/mL Design 9.1, 5 % [U-2H] glycerol, 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 'Design 9.1' 'natural abundance' . . 1 $entity_1 . . 5 . . mg/mL . . . . 30358 1 2 glycerol [U-2H] . . . . . . 5 . . % . . . . 30358 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 30358 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0 . 'Not defined' 30358 1 pH 5.5 . pH 30358 1 pressure 1 . Torr 30358 1 temperature 278 . K 30358 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30358 _Software.ID 1 _Software.Type . _Software.Name gromacs _Software.Version 2016.1 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Abraham . . 30358 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 30358 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30358 _Software.ID 2 _Software.Type . _Software.Name 'X-PLOR NIH' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 30358 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure calculation' 30358 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30358 _Software.ID 3 _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 . . 30358 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 30358 3 'peak picking' 30358 3 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 30358 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 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 30358 _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 NMR_spectrometer_1 Bruker DRX . 500 . . . 30358 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 30358 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30358 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30358 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 30358 _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 0.000 internal indirect 0.25144953 . . . . . 30358 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 30358 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.10132912 . . . . . 30358 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 30358 _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 $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 1H-1H TOCSY' . . . 30358 1 2 '2D 1H-1H NOESY' . . . 30358 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 DPR HA H 1 4.293 0.00 . . . . . . A 1 DPR HA . 30358 1 2 . 1 1 1 1 DPR HB2 H 1 1.826 0.00 . . . . . . A 1 DPR HB2 . 30358 1 3 . 1 1 1 1 DPR HB3 H 1 1.721 0.00 . . . . . . A 1 DPR HB3 . 30358 1 4 . 1 1 1 1 DPR HD2 H 1 3.633 0.00 . . . . . . A 1 DPR HD2 . 30358 1 5 . 1 1 1 1 DPR HD3 H 1 3.301 0.00 . . . . . . A 1 DPR HD3 . 30358 1 6 . 1 1 1 1 DPR HG2 H 1 1.992 0.00 . . . . . . A 1 DPR HG2 . 30358 1 7 . 1 1 1 1 DPR HG3 H 1 1.398 0.00 . . . . . . A 1 DPR HG3 . 30358 1 8 . 1 1 2 2 PRO HA H 1 3.828 0.00 . . . . . . A 2 PRO HA . 30358 1 9 . 1 1 2 2 PRO HD2 H 1 3.320 0.00 . . . . . . A 2 PRO HD2 . 30358 1 10 . 1 1 2 2 PRO HD3 H 1 3.134 0.00 . . . . . . A 2 PRO HD3 . 30358 1 11 . 1 1 3 3 TYR H H 1 7.460 0.00 . . . . . . A 3 TYR H . 30358 1 12 . 1 1 3 3 TYR HA H 1 3.846 0.00 . . . . . . A 3 TYR HA . 30358 1 13 . 1 1 3 3 TYR HB2 H 1 2.763 0.00 . . . . . . A 3 TYR HB2 . 30358 1 14 . 1 1 3 3 TYR HB3 H 1 2.763 0.00 . . . . . . A 3 TYR HB3 . 30358 1 15 . 1 1 3 3 TYR HD1 H 1 6.870 0.00 . . . . . . A 3 TYR HD1 . 30358 1 16 . 1 1 3 3 TYR HD2 H 1 6.870 0.00 . . . . . . A 3 TYR HD2 . 30358 1 17 . 1 1 3 3 TYR HE1 H 1 6.487 0.00 . . . . . . A 3 TYR HE1 . 30358 1 18 . 1 1 3 3 TYR HE2 H 1 6.487 0.00 . . . . . . A 3 TYR HE2 . 30358 1 19 . 1 1 4 4 DHI H H 1 8.836 0.00 . . . . . . A 4 DHI H . 30358 1 20 . 1 1 4 4 DHI HA H 1 4.212 0.00 . . . . . . A 4 DHI HA . 30358 1 21 . 1 1 4 4 DHI HB2 H 1 3.088 0.00 . . . . . . A 4 DHI HB2 . 30358 1 22 . 1 1 4 4 DHI HB3 H 1 2.763 0.00 . . . . . . A 4 DHI HB3 . 30358 1 23 . 1 1 4 4 DHI HD2 H 1 6.889 0.00 . . . . . . A 4 DHI HD2 . 30358 1 24 . 1 1 4 4 DHI HE1 H 1 8.259 0.00 . . . . . . A 4 DHI HE1 . 30358 1 25 . 1 1 5 5 PRO HA H 1 4.084 0.00 . . . . . . A 5 PRO HA . 30358 1 26 . 1 1 5 5 PRO HB2 H 1 1.765 0.00 . . . . . . A 5 PRO HB2 . 30358 1 27 . 1 1 5 5 PRO HB3 H 1 1.647 0.00 . . . . . . A 5 PRO HB3 . 30358 1 28 . 1 1 5 5 PRO HG2 H 1 2.071 0.00 . . . . . . A 5 PRO HG2 . 30358 1 29 . 1 1 5 5 PRO HG3 H 1 1.517 0.00 . . . . . . A 5 PRO HG3 . 30358 1 30 . 1 1 5 5 PRO HD2 H 1 3.459 0.00 . . . . . . A 5 PRO HD2 . 30358 1 31 . 1 1 5 5 PRO HD3 H 1 3.203 0.00 . . . . . . A 5 PRO HD3 . 30358 1 32 . 1 1 6 6 LYS H H 1 8.661 0.00 . . . . . . A 6 LYS H . 30358 1 33 . 1 1 6 6 LYS HA H 1 3.524 0.00 . . . . . . A 6 LYS HA . 30358 1 34 . 1 1 6 6 LYS HB2 H 1 1.374 0.00 . . . . . . A 6 LYS HB2 . 30358 1 35 . 1 1 6 6 LYS HB3 H 1 1.374 0.00 . . . . . . A 6 LYS HB3 . 30358 1 36 . 1 1 6 6 LYS HG2 H 1 1.512 0.00 . . . . . . A 6 LYS HG2 . 30358 1 37 . 1 1 6 6 LYS HG3 H 1 1.512 0.00 . . . . . . A 6 LYS HG3 . 30358 1 38 . 1 1 6 6 LYS HD2 H 1 1.200 0.00 . . . . . . A 6 LYS HD2 . 30358 1 39 . 1 1 6 6 LYS HD3 H 1 1.200 0.00 . . . . . . A 6 LYS HD3 . 30358 1 40 . 1 1 6 6 LYS HE2 H 1 2.675 0.00 . . . . . . A 6 LYS HE2 . 30358 1 41 . 1 1 6 6 LYS HE3 H 1 2.675 0.00 . . . . . . A 6 LYS HE3 . 30358 1 42 . 1 1 7 7 ASP H H 1 8.375 0.00 . . . . . . A 7 ASP H . 30358 1 43 . 1 1 7 7 ASP HA H 1 4.064 0.00 . . . . . . A 7 ASP HA . 30358 1 44 . 1 1 7 7 ASP HB2 H 1 2.604 0.01 . . . . . . A 7 ASP HB2 . 30358 1 45 . 1 1 7 7 ASP HB3 H 1 2.507 0.00 . . . . . . A 7 ASP HB3 . 30358 1 46 . 1 1 8 8 LEU H H 1 7.035 0.00 . . . . . . A 8 LEU H . 30358 1 47 . 1 1 8 8 LEU HA H 1 4.083 0.00 . . . . . . A 8 LEU HA . 30358 1 48 . 1 1 8 8 LEU HB2 H 1 1.486 0.00 . . . . . . A 8 LEU HB2 . 30358 1 49 . 1 1 8 8 LEU HB3 H 1 1.045 0.00 . . . . . . A 8 LEU HB3 . 30358 1 50 . 1 1 8 8 LEU HG H 1 1.188 0.00 . . . . . . A 8 LEU HG . 30358 1 51 . 1 1 8 8 LEU HD11 H 1 0.290 0.00 . . . . . . A 8 LEU HD11 . 30358 1 52 . 1 1 8 8 LEU HD12 H 1 0.290 0.00 . . . . . . A 8 LEU HD12 . 30358 1 53 . 1 1 8 8 LEU HD13 H 1 0.290 0.00 . . . . . . A 8 LEU HD13 . 30358 1 54 . 1 1 8 8 LEU HD21 H 1 0.290 0.00 . . . . . . A 8 LEU HD21 . 30358 1 55 . 1 1 8 8 LEU HD22 H 1 0.290 0.00 . . . . . . A 8 LEU HD22 . 30358 1 56 . 1 1 8 8 LEU HD23 H 1 0.290 0.00 . . . . . . A 8 LEU HD23 . 30358 1 57 . 1 1 9 9 DGN H H 1 6.910 0.00 . . . . . . A 9 DGN H . 30358 1 58 . 1 1 9 9 DGN HA H 1 4.247 0.00 . . . . . . A 9 DGN HA . 30358 1 59 . 1 1 9 9 DGN HB2 H 1 2.190 0.00 . . . . . . A 9 DGN HB2 . 30358 1 60 . 1 1 9 9 DGN HB3 H 1 2.043 0.00 . . . . . . A 9 DGN HB3 . 30358 1 61 . 1 1 9 9 DGN HE21 H 1 6.603 0.00 . . . . . . A 9 DGN HE21 . 30358 1 62 . 1 1 9 9 DGN HE22 H 1 6.933 0.00 . . . . . . A 9 DGN HE22 . 30358 1 63 . 1 1 9 9 DGN HG3 H 1 1.826 0.00 . . . . . . A 9 DGN HG3 . 30358 1 stop_ save_