data_30356 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30356 _Entry.Title ; Solution structure of de novo macrocycle design7.1 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2017-10-24 _Entry.Accession_date 2017-10-24 _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. . . 30356 2 P. Hosseinzadeh P. . . . 30356 3 F. Pardo-Avila F. . . . 30356 4 G. Varani G. . . . 30356 5 B. Baker B. . . . 30356 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'DE NOVO PROTEIN' . 30356 'de novo' . 30356 macrocycle . 30356 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30356 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 8 30356 '1H chemical shifts' 43 30356 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 . 30356 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6BE9 'BMRB Entry Tracking System' 30356 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30356 _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. . . . 30356 1 2 G. Bhardwaj G. . . . 30356 1 3 V. Mulligan V. K. . . 30356 1 4 M. Shortridge M. D. . . 30356 1 5 T. Craven T. W. . . 30356 1 6 F. Pardo-Avila F. . . . 30356 1 7 S. Rettie S. A. . . 30356 1 8 D. Kim D. E. . . 30356 1 9 D. Silva D. A. . . 30356 1 10 Y. Ibrahim Y. M. . . 30356 1 11 I. Webb I. K. . . 30356 1 12 J. Cort J. R. . . 30356 1 13 J. Adkins J. N. . . 30356 1 14 G. Varani G. . . . 30356 1 15 D. Baker D. . . . 30356 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30356 _Assembly.ID 1 _Assembly.Name T(DLY)NDT(DSG)(DPR) _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 . . . . . . 30356 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30356 _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 ; TXNDTXX ; _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 7 _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 788.804 _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 . THR . 30356 1 2 . DLY . 30356 1 3 . ASN . 30356 1 4 . ASP . 30356 1 5 . THR . 30356 1 6 . DSG . 30356 1 7 . DPR . 30356 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 . THR 1 1 30356 1 . DLY 2 2 30356 1 . ASN 3 3 30356 1 . ASP 4 4 30356 1 . THR 5 5 30356 1 . DSG 6 6 30356 1 . DPR 7 7 30356 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 30356 _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 . . . . . . . . . . . . . 30356 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 30356 _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' . . . . . . . . . . . . . . . . 30356 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 30356 _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 30356 DPR C1C[C@@H](NC1)C(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 30356 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 30356 DPR O=C(O)C1NCCC1 SMILES ACDLabs 12.01 30356 DPR OC(=O)[C@H]1CCCN1 SMILES_CANONICAL CACTVS 3.370 30356 DPR OC(=O)[CH]1CCCN1 SMILES CACTVS 3.370 30356 DPR ONIBWKKTOPOVIA-SCSAIBSYSA-N InChIKey InChI 1.03 30356 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 30356 DPR D-proline 'SYSTEMATIC NAME' ACDLabs 12.01 30356 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 . 30356 DPR CA CA CA CA . C . . R 0 . . . 1 no no . . . . -3.893 . 8.671 . -18.566 . -0.014 -0.244 0.598 2 . 30356 DPR CB CB CB CB . C . . N 0 . . . 1 no no . . . . -5.242 . 9.255 . -18.952 . 0.728 -1.247 -0.310 3 . 30356 DPR CG CG CG CG . C . . N 0 . . . 1 no no . . . . -6.239 . 8.113 . -18.840 . 2.199 -0.759 -0.242 4 . 30356 DPR CD CD CD CD . C . . N 0 . . . 1 no no . . . . -5.571 . 6.986 . -18.070 . 2.016 0.777 -0.168 5 . 30356 DPR C C C C . C . . N 0 . . . 1 no no . . . . -2.999 . 8.379 . -19.774 . -1.360 0.086 0.006 6 . 30356 DPR O O O O . O . . N 0 . . . 1 no no . . . . -3.431 . 7.734 . -20.727 . -1.509 1.105 -0.626 7 . 30356 DPR OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . . . . . . . -2.393 -0.753 0.180 8 . 30356 DPR H H H HT1 . H . . N 0 . . . 1 no yes . . . . -3.576 . 6.736 . -18.147 . 0.293 1.784 0.370 9 . 30356 DPR HA HA HA HA . H . . N 0 . . . 1 no no . . . . -3.318 . 9.388 . -17.962 . -0.138 -0.667 1.595 10 . 30356 DPR HB2 HB2 HB2 HB1 . H . . N 0 . . . 1 no no . . . . -5.517 . 10.078 . -18.276 . 0.639 -2.260 0.083 11 . 30356 DPR HB3 HB3 HB3 HB2 . H . . N 0 . . . 1 no no . . . . -5.215 . 9.648 . -19.979 . 0.351 -1.194 -1.331 12 . 30356 DPR HG2 HG2 HG2 HG1 . H . . N 0 . . . 1 no no . . . . -7.140 . 8.451 . -18.307 . 2.695 -1.137 0.653 13 . 30356 DPR HG3 HG3 HG3 HG2 . H . . N 0 . . . 1 no no . . . . -6.527 . 7.765 . -19.843 . 2.747 -1.045 -1.140 14 . 30356 DPR HD2 HD2 HD2 HD1 . H . . N 0 . . . 1 no no . . . . -5.580 . 6.051 . -18.650 . 1.855 1.188 -1.165 15 . 30356 DPR HD3 HD3 HD3 HD2 . H . . N 0 . . . 1 no no . . . . -6.088 . 6.796 . -17.118 . 2.885 1.241 0.299 16 . 30356 DPR HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . . . . . . . -3.237 -0.500 -0.219 17 . 30356 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 . 30356 DPR 2 . SING N CD no N 2 . 30356 DPR 3 . SING N H no N 3 . 30356 DPR 4 . SING CA CB no N 4 . 30356 DPR 5 . SING CA C no N 5 . 30356 DPR 6 . SING CA HA no N 6 . 30356 DPR 7 . SING CB CG no N 7 . 30356 DPR 8 . SING CB HB2 no N 8 . 30356 DPR 9 . SING CB HB3 no N 9 . 30356 DPR 10 . SING CG CD no N 10 . 30356 DPR 11 . SING CG HG2 no N 11 . 30356 DPR 12 . SING CG HG3 no N 12 . 30356 DPR 13 . SING CD HD2 no N 13 . 30356 DPR 14 . SING CD HD3 no N 14 . 30356 DPR 15 . DOUB C O no N 15 . 30356 DPR 16 . SING C OXT no N 16 . 30356 DPR 17 . SING OXT HXT no N 17 . 30356 DPR stop_ save_ save_chem_comp_DSG _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DSG _Chem_comp.Entry_ID 30356 _Chem_comp.ID DSG _Chem_comp.Provenance PDB _Chem_comp.Name D-ASPARAGINE _Chem_comp.Type 'D-PEPTIDE LINKING' _Chem_comp.BMRB_code DSG _Chem_comp.PDB_code DSG _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 N _Chem_comp.Three_letter_code DSG _Chem_comp.Number_atoms_all 17 _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/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m1/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C4 H8 N2 O3' _Chem_comp.Formula_weight 132.118 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag yes _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1T5M _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID C(C(C(=O)O)N)C(=O)N SMILES 'OpenEye OEToolkits' 1.5.0 30356 DSG C([C@H](C(=O)O)N)C(=O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30356 DSG DCXYFEDJOCDNAF-UWTATZPHSA-N InChIKey InChI 1.03 30356 DSG InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m1/s1 InChI InChI 1.03 30356 DSG N[C@H](CC(N)=O)C(O)=O SMILES_CANONICAL CACTVS 3.341 30356 DSG N[CH](CC(N)=O)C(O)=O SMILES CACTVS 3.341 30356 DSG O=C(N)CC(N)C(=O)O SMILES ACDLabs 10.04 30356 DSG stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2R)-2,4-diamino-4-oxo-butanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 30356 DSG D-asparagine 'SYSTEMATIC NAME' ACDLabs 10.04 30356 DSG stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 no no . . . . 3.388 . -4.181 . 1.786 . 0.856 0.396 0.043 1 . 30356 DSG CA CA CA CA . C . . R 0 . . . 1 no no . . . . 3.907 . -2.888 . 1.256 . 1.491 1.310 -0.872 2 . 30356 DSG C C C C . C . . N 0 . . . 1 no no . . . . 3.208 . -2.284 . -0.013 . 0.564 2.493 -1.081 3 . 30356 DSG O O O O . O . . N 0 . . . 1 no no . . . . 2.968 . -1.076 . -0.019 . -0.146 2.993 -0.219 4 . 30356 DSG CB CB CB CB . C . . N 0 . . . 1 no no . . . . 4.024 . -1.899 . 2.455 . 2.883 1.733 -0.406 5 . 30356 DSG CG CG CG CG . C . . N 0 . . . 1 no no . . . . 2.746 . -1.720 . 3.308 . 3.596 2.635 -1.397 6 . 30356 DSG OD1 OD1 OD1 OD1 . O . . N 0 . . . 1 no no . . . . 2.803 . -1.420 . 4.499 . 3.951 3.776 -1.110 7 . 30356 DSG ND2 ND2 ND2 ND2 . N . . N 0 . . . 1 no no . . . . 1.573 . -1.908 . 2.722 . 3.816 2.047 -2.621 8 . 30356 DSG OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . . . . . . . 0.576 2.926 -2.369 9 . 30356 DSG H H H H . H . . N 0 . . . 1 no no . . . . 2.656 . -4.194 . 2.505 . -0.123 0.507 0.243 10 . 30356 DSG H2 H2 H2 HN2 . H . . N 0 . . . 1 no yes . . . . 3.391 . -4.875 . 1.038 . 1.431 -0.200 0.615 11 . 30356 DSG HA HA HA HA . H . . N 0 . . . 1 no no . . . . 4.954 . -3.086 . 0.961 . 1.566 0.762 -1.819 12 . 30356 DSG HB2 HB2 HB2 1HB . H . . N 0 . . . 1 no no . . . . 4.840 . -2.209 . 3.133 . 3.516 0.849 -0.262 13 . 30356 DSG HB3 HB3 HB3 2HB . H . . N 0 . . . 1 no no . . . . 4.353 . -0.904 . 2.090 . 2.823 2.240 0.564 14 . 30356 DSG HD21 HD21 HD21 1HD2 . H . . N 0 . . . 0 no no . . . . 1.582 . -2.082 . 1.711 . 4.289 2.551 -3.364 15 . 30356 DSG HD22 HD22 HD22 2HD2 . H . . N 0 . . . 0 no no . . . . 0.747 . -1.867 . 3.330 . 3.521 1.099 -2.832 16 . 30356 DSG HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . -0.423 . 0.365 . -0.768 . -0.028 3.674 -2.563 17 . 30356 DSG stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CA no N 1 . 30356 DSG 2 . SING N H no N 2 . 30356 DSG 3 . SING N H2 no N 3 . 30356 DSG 4 . SING CA C no N 4 . 30356 DSG 5 . SING CA CB no N 5 . 30356 DSG 6 . SING CA HA no N 6 . 30356 DSG 7 . DOUB C O no N 7 . 30356 DSG 8 . SING C OXT no N 8 . 30356 DSG 9 . SING CB CG no N 9 . 30356 DSG 10 . SING CB HB2 no N 10 . 30356 DSG 11 . SING CB HB3 no N 11 . 30356 DSG 12 . DOUB CG OD1 no N 12 . 30356 DSG 13 . SING CG ND2 no N 13 . 30356 DSG 14 . SING ND2 HD21 no N 14 . 30356 DSG 15 . SING ND2 HD22 no N 15 . 30356 DSG 16 . SING OXT HXT no N 16 . 30356 DSG stop_ save_ save_chem_comp_DLY _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DLY _Chem_comp.Entry_ID 30356 _Chem_comp.ID DLY _Chem_comp.Provenance PDB _Chem_comp.Name D-LYSINE _Chem_comp.Type 'D-PEPTIDE LINKING' _Chem_comp.BMRB_code DLY _Chem_comp.PDB_code DLY _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 K _Chem_comp.Three_letter_code DLY _Chem_comp.Number_atoms_all 24 _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/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/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 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C6 H14 N2 O2' _Chem_comp.Formula_weight 146.188 _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 1C4B _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(CCN)CC(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 30356 DLY C(CCN)C[C@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30356 DLY InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m1/s1 InChI InChI 1.03 30356 DLY KDXKERNSBIXSRK-RXMQYKEDSA-N InChIKey InChI 1.03 30356 DLY NCCCC[C@@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 30356 DLY NCCCC[CH](N)C(O)=O SMILES CACTVS 3.341 30356 DLY O=C(O)C(N)CCCCN SMILES ACDLabs 10.04 30356 DLY 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)-2,6-diaminohexanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 30356 DLY D-lysine 'SYSTEMATIC NAME' ACDLabs 10.04 30356 DLY 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 . . . . 1.958 . -1.185 . 0.419 . 1.770 0.232 -1.331 1 . 30356 DLY CA CA CA CA . C . . R 0 . . . 1 no no . . . . 2.544 . 0.113 . 0.712 . 0.326 0.498 -1.348 2 . 30356 DLY C C C C . C . . N 0 . . . 1 no no . . . . 1.902 . 1.172 . -0.185 . -0.271 -0.054 -2.616 3 . 30356 DLY O O O O . O . . N 0 . . . 1 no no . . . . 0.678 . 1.242 . -0.292 . 0.220 -1.024 -3.143 4 . 30356 DLY CB CB CB CB . C . . N 0 . . . 1 no no . . . . 2.435 . 0.424 . 2.206 . -0.329 -0.173 -0.140 5 . 30356 DLY CG CG CG CG . C . . N 0 . . . 1 no no . . . . 2.618 . -0.842 . 3.046 . 0.277 0.387 1.147 6 . 30356 DLY CD CD CD CD . C . . N 0 . . . 1 no no . . . . 1.297 . -1.601 . 3.190 . -0.378 -0.283 2.355 7 . 30356 DLY CE CE CE CE . C . . N 0 . . . 1 no no . . . . 1.544 . -3.098 . 3.389 . 0.228 0.277 3.642 8 . 30356 DLY NZ NZ NZ NZ . N . . N 0 . . . 1 no no . . . . 1.361 . -3.467 . 4.810 . -0.401 -0.367 4.802 9 . 30356 DLY OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 2.756 . 1.971 . -0.809 . -1.350 0.530 -3.160 10 . 30356 DLY H H H H . H . . N 0 . . . 1 no no . . . . 0.978 . -1.170 . 0.222 . 2.143 0.602 -2.193 11 . 30356 DLY H2 H2 H2 HN2 . H . . N 0 . . . 1 no yes . . . . 2.024 . -1.424 . -0.570 . 1.882 -0.769 -1.373 12 . 30356 DLY HA HA HA HA . H . . N 0 . . . 1 no no . . . . 3.606 . 0.053 . 0.471 . 0.153 1.573 -1.304 13 . 30356 DLY HB2 HB2 HB2 1HB . H . . N 0 . . . 1 no no . . . . 1.462 . 0.868 . 2.419 . -0.157 -1.248 -0.184 14 . 30356 DLY HB3 HB3 HB3 2HB . H . . N 0 . . . 1 no no . . . . 3.189 . 1.161 . 2.484 . -1.401 0.023 -0.152 15 . 30356 DLY HG2 HG2 HG2 1HG . H . . N 0 . . . 1 no no . . . . 2.999 . -0.577 . 4.031 . 0.104 1.463 1.191 16 . 30356 DLY HG3 HG3 HG3 2HG . H . . N 0 . . . 1 no no . . . . 3.363 . -1.486 . 2.579 . 1.349 0.191 1.159 17 . 30356 DLY HD2 HD2 HD2 1HD . H . . N 0 . . . 1 no no . . . . 0.685 . -1.444 . 2.301 . -0.206 -1.359 2.311 18 . 30356 DLY HD3 HD3 HD3 2HD . H . . N 0 . . . 1 no no . . . . 0.737 . -1.204 . 4.036 . -1.450 -0.087 2.343 19 . 30356 DLY HE2 HE2 HE2 1HE . H . . N 0 . . . 1 no no . . . . 2.554 . -3.352 . 3.067 . 0.055 1.352 3.686 20 . 30356 DLY HE3 HE3 HE3 2HE . H . . N 0 . . . 1 no no . . . . 0.857 . -3.671 . 2.766 . 1.300 0.080 3.655 21 . 30356 DLY HZ1 HZ1 HZ1 1HZ . H . . N 0 . . . 1 no no . . . . 0.413 . -3.297 . 5.129 . 0.027 0.031 5.624 22 . 30356 DLY HZ2 HZ2 HZ2 2HZ . H . . N 0 . . . 1 no no . . . . 1.976 . -2.941 . 5.422 . -1.367 -0.074 4.808 23 . 30356 DLY HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 2.357 . 2.628 . -1.366 . -1.734 0.175 -3.974 24 . 30356 DLY 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 . 30356 DLY 2 . SING N H no N 2 . 30356 DLY 3 . SING N H2 no N 3 . 30356 DLY 4 . SING CA C no N 4 . 30356 DLY 5 . SING CA CB no N 5 . 30356 DLY 6 . SING CA HA no N 6 . 30356 DLY 7 . DOUB C O no N 7 . 30356 DLY 8 . SING C OXT no N 8 . 30356 DLY 9 . SING CB CG no N 9 . 30356 DLY 10 . SING CB HB2 no N 10 . 30356 DLY 11 . SING CB HB3 no N 11 . 30356 DLY 12 . SING CG CD no N 12 . 30356 DLY 13 . SING CG HG2 no N 13 . 30356 DLY 14 . SING CG HG3 no N 14 . 30356 DLY 15 . SING CD CE no N 15 . 30356 DLY 16 . SING CD HD2 no N 16 . 30356 DLY 17 . SING CD HD3 no N 17 . 30356 DLY 18 . SING CE NZ no N 18 . 30356 DLY 19 . SING CE HE2 no N 19 . 30356 DLY 20 . SING CE HE3 no N 20 . 30356 DLY 21 . SING NZ HZ1 no N 21 . 30356 DLY 22 . SING NZ HZ2 no N 22 . 30356 DLY 23 . SING OXT HXT no N 23 . 30356 DLY stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30356 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '5 mg/mL design7.1, 5 % v/v [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 design7.1 'natural abundance' . . 1 $entity_1 . . 5 . . mg/mL . . . . 30356 1 2 glycerol [U-2H] . . . . . . 5 . . '% v/v' . . . . 30356 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 30356 _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' 30356 1 pH 5.5 . pH 30356 1 pressure 1 . atm 30356 1 temperature 278 . K 30356 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30356 _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 . . 30356 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 30356 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30356 _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' . . 30356 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure calculation' 30356 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30356 _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 . . 30356 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 30356 3 'peak picking' 30356 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 30356 _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 30356 _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 . . . 30356 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 30356 _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 . . . . . . . . . . . . . . . . 30356 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30356 1 3 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30356 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 30356 _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 . . . . . 30356 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 30356 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.10132912 . . . . . 30356 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 30356 _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' . . . 30356 1 2 '2D 1H-1H NOESY' . . . 30356 1 3 '2D 1H-15N HSQC' . . . 30356 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 THR H H 1 8.372 0.00 . . . . . . A 1 THR H1 . 30356 1 2 . 1 1 1 1 THR HA H 1 4.457 0.00 . . . . . . A 1 THR HA . 30356 1 3 . 1 1 1 1 THR HB H 1 4.247 0.00 . . . . . . A 1 THR HB . 30356 1 4 . 1 1 1 1 THR HG21 H 1 1.117 0.00 . . . . . . A 1 THR HG21 . 30356 1 5 . 1 1 1 1 THR HG22 H 1 1.117 0.00 . . . . . . A 1 THR HG22 . 30356 1 6 . 1 1 1 1 THR HG23 H 1 1.117 0.00 . . . . . . A 1 THR HG23 . 30356 1 7 . 1 1 1 1 THR N N 15 115.100 0.00 . . . . . . A 1 THR N . 30356 1 8 . 1 1 2 2 DLY H H 1 8.258 0.00 . . . . . . A 2 DLY H . 30356 1 9 . 1 1 2 2 DLY N N 15 121.800 0.00 . . . . . . A 2 DLY N . 30356 1 10 . 1 1 2 2 DLY HA H 1 4.442 0.00 . . . . . . A 2 DLY HA . 30356 1 11 . 1 1 2 2 DLY HB2 H 1 1.668 0.00 . . . . . . A 2 DLY HB2 . 30356 1 12 . 1 1 2 2 DLY HB3 H 1 1.761 0.00 . . . . . . A 2 DLY HB3 . 30356 1 13 . 1 1 2 2 DLY HD3 H 1 1.559 0.00 . . . . . . A 2 DLY HD3 . 30356 1 14 . 1 1 2 2 DLY HE3 H 1 2.864 0.00 . . . . . . A 2 DLY HE3 . 30356 1 15 . 1 1 2 2 DLY HG2 H 1 1.226 0.00 . . . . . . A 2 DLY HG2 . 30356 1 16 . 1 1 2 2 DLY HG3 H 1 1.298 0.00 . . . . . . A 2 DLY HG3 . 30356 1 17 . 1 1 3 3 ASN H H 1 8.348 0.00 . . . . . . A 3 ASN H . 30356 1 18 . 1 1 3 3 ASN HA H 1 4.242 0.01 . . . . . . A 3 ASN HA . 30356 1 19 . 1 1 3 3 ASN HB2 H 1 2.796 0.00 . . . . . . A 3 ASN HB2 . 30356 1 20 . 1 1 3 3 ASN HB3 H 1 3.043 0.00 . . . . . . A 3 ASN HB3 . 30356 1 21 . 1 1 3 3 ASN HD21 H 1 6.915 0.00 . . . . . . A 3 ASN HD21 . 30356 1 22 . 1 1 3 3 ASN HD22 H 1 7.702 0.00 . . . . . . A 3 ASN HD22 . 30356 1 23 . 1 1 3 3 ASN N N 15 118.100 0.00 . . . . . . A 3 ASN N . 30356 1 24 . 1 1 3 3 ASN ND2 N 15 114.500 0.00 . . . . . . A 3 ASN ND2 . 30356 1 25 . 1 1 4 4 ASP H H 1 8.851 0.00 . . . . . . A 4 ASP H . 30356 1 26 . 1 1 4 4 ASP HA H 1 4.386 0.00 . . . . . . A 4 ASP HA . 30356 1 27 . 1 1 4 4 ASP HB2 H 1 2.872 0.00 . . . . . . A 4 ASP HB2 . 30356 1 28 . 1 1 4 4 ASP HB3 H 1 2.946 0.00 . . . . . . A 4 ASP HB3 . 30356 1 29 . 1 1 4 4 ASP N N 15 118.100 0.00 . . . . . . A 4 ASP N . 30356 1 30 . 1 1 5 5 THR H H 1 8.244 0.00 . . . . . . A 5 THR H . 30356 1 31 . 1 1 5 5 THR HA H 1 4.367 0.00 . . . . . . A 5 THR HA . 30356 1 32 . 1 1 5 5 THR HB H 1 4.320 0.00 . . . . . . A 5 THR HB . 30356 1 33 . 1 1 5 5 THR HG21 H 1 1.071 0.00 . . . . . . A 5 THR HG21 . 30356 1 34 . 1 1 5 5 THR HG22 H 1 1.071 0.00 . . . . . . A 5 THR HG22 . 30356 1 35 . 1 1 5 5 THR HG23 H 1 1.071 0.00 . . . . . . A 5 THR HG23 . 30356 1 36 . 1 1 5 5 THR N N 15 109.800 0.00 . . . . . . A 5 THR N . 30356 1 37 . 1 1 6 6 DSG H H 1 7.684 0.00 . . . . . . A 6 DSG H . 30356 1 38 . 1 1 6 6 DSG N N 15 123.100 0.00 . . . . . . A 6 DSG N . 30356 1 39 . 1 1 6 6 DSG HA H 1 5.172 0.00 . . . . . . A 6 DSG HA . 30356 1 40 . 1 1 6 6 DSG HB2 H 1 2.731 0.00 . . . . . . A 6 DSG HB2 . 30356 1 41 . 1 1 6 6 DSG HB3 H 1 2.788 0.00 . . . . . . A 6 DSG HB3 . 30356 1 42 . 1 1 6 6 DSG HD21 H 1 7.021 0.00 . . . . . . A 6 DSG HD21 . 30356 1 43 . 1 1 6 6 DSG HD22 H 1 7.596 0.00 . . . . . . A 6 DSG HD22 . 30356 1 44 . 1 1 6 6 DSG ND2 N 15 113.700 0.00 . . . . . . A 6 DSG ND2 . 30356 1 45 . 1 1 7 7 DPR HA H 1 4.237 0.00 . . . . . . A 7 DPR HA . 30356 1 46 . 1 1 7 7 DPR HB2 H 1 2.237 0.00 . . . . . . A 7 DPR HB2 . 30356 1 47 . 1 1 7 7 DPR HB3 H 1 1.860 0.01 . . . . . . A 7 DPR HB3 . 30356 1 48 . 1 1 7 7 DPR HD2 H 1 3.726 0.00 . . . . . . A 7 DPR HD2 . 30356 1 49 . 1 1 7 7 DPR HD3 H 1 3.986 0.00 . . . . . . A 7 DPR HD3 . 30356 1 50 . 1 1 7 7 DPR HG2 H 1 2.058 0.00 . . . . . . A 7 DPR HG2 . 30356 1 51 . 1 1 7 7 DPR HG3 H 1 1.940 0.00 . . . . . . A 7 DPR HG3 . 30356 1 stop_ save_