data_30365 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30365 _Entry.Title ; Solution structure of de novo macrocycle design7.3a ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2017-10-25 _Entry.Accession_date 2017-10-25 _Entry.Last_release_date 2018-01-03 _Entry.Original_release_date 2018-01-03 _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. . . 30365 2 P. Hosseinzadeh P. . . . 30365 3 F. Pardo-Avila F. . . . 30365 4 G. Varani G. . . . 30365 5 D. Baker D. . . . 30365 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'DE NOVO PROTEIN' . 30365 'de novo' . 30365 macrocycle . 30365 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30365 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 43 30365 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 . . 2018-01-05 . original BMRB . 30365 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6BF3 'BMRB Entry Tracking System' 30365 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30365 _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. . . . 30365 1 2 G. Bhardwaj G. . . . 30365 1 3 V. Mulligan V. K. . . 30365 1 4 M. Shortridge M. D. . . 30365 1 5 T. Craven T. W. . . 30365 1 6 F. Pardo-Avila F. . . . 30365 1 7 S. Rettie S. A. . . 30365 1 8 D. Kim D. E. . . 30365 1 9 D. Silva D. A. . . 30365 1 10 Y. Ibrahim Y. M. . . 30365 1 11 I. Webb I. K. . . 30365 1 12 J. Cort J. R. . . 30365 1 13 J. Adkins J. N. . . 30365 1 14 G. Varani G. . . . 30365 1 15 D. Baker D. . . . 30365 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30365 _Assembly.ID 1 _Assembly.Name QDP(DPR)K(2TL)(DAS) _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 . . . . . . 30365 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30365 _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 ; QDPXKXX ; _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 800.833 _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 . GLN . 30365 1 2 . ASP . 30365 1 3 . PRO . 30365 1 4 . DPR . 30365 1 5 . LYS . 30365 1 6 . DTH . 30365 1 7 . DAS . 30365 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 . GLN 1 1 30365 1 . ASP 2 2 30365 1 . PRO 3 3 30365 1 . DPR 4 4 30365 1 . LYS 5 5 30365 1 . DTH 6 6 30365 1 . DAS 7 7 30365 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 30365 _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 . . . . . . . . . . . . . 30365 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 30365 _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' . . . . . . . . . . . . . . . . 30365 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 30365 _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 30365 DPR C1C[C@@H](NC1)C(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 30365 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 30365 DPR O=C(O)C1NCCC1 SMILES ACDLabs 12.01 30365 DPR OC(=O)[C@H]1CCCN1 SMILES_CANONICAL CACTVS 3.370 30365 DPR OC(=O)[CH]1CCCN1 SMILES CACTVS 3.370 30365 DPR ONIBWKKTOPOVIA-SCSAIBSYSA-N InChIKey InChI 1.03 30365 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 30365 DPR D-proline 'SYSTEMATIC NAME' ACDLabs 12.01 30365 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 . 30365 DPR CA CA CA CA . C . . R 0 . . . 1 no no . . . . -3.893 . 8.671 . -18.566 . -0.014 -0.244 0.598 2 . 30365 DPR CB CB CB CB . C . . N 0 . . . 1 no no . . . . -5.242 . 9.255 . -18.952 . 0.728 -1.247 -0.310 3 . 30365 DPR CG CG CG CG . C . . N 0 . . . 1 no no . . . . -6.239 . 8.113 . -18.840 . 2.199 -0.759 -0.242 4 . 30365 DPR CD CD CD CD . C . . N 0 . . . 1 no no . . . . -5.571 . 6.986 . -18.070 . 2.016 0.777 -0.168 5 . 30365 DPR C C C C . C . . N 0 . . . 1 no no . . . . -2.999 . 8.379 . -19.774 . -1.360 0.086 0.006 6 . 30365 DPR O O O O . O . . N 0 . . . 1 no no . . . . -3.431 . 7.734 . -20.727 . -1.509 1.105 -0.626 7 . 30365 DPR OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . . . . . . . -2.393 -0.753 0.180 8 . 30365 DPR H H H HT1 . H . . N 0 . . . 1 no yes . . . . -3.576 . 6.736 . -18.147 . 0.293 1.784 0.370 9 . 30365 DPR HA HA HA HA . H . . N 0 . . . 1 no no . . . . -3.318 . 9.388 . -17.962 . -0.138 -0.667 1.595 10 . 30365 DPR HB2 HB2 HB2 HB1 . H . . N 0 . . . 1 no no . . . . -5.517 . 10.078 . -18.276 . 0.639 -2.260 0.083 11 . 30365 DPR HB3 HB3 HB3 HB2 . H . . N 0 . . . 1 no no . . . . -5.215 . 9.648 . -19.979 . 0.351 -1.194 -1.331 12 . 30365 DPR HG2 HG2 HG2 HG1 . H . . N 0 . . . 1 no no . . . . -7.140 . 8.451 . -18.307 . 2.695 -1.137 0.653 13 . 30365 DPR HG3 HG3 HG3 HG2 . H . . N 0 . . . 1 no no . . . . -6.527 . 7.765 . -19.843 . 2.747 -1.045 -1.140 14 . 30365 DPR HD2 HD2 HD2 HD1 . H . . N 0 . . . 1 no no . . . . -5.580 . 6.051 . -18.650 . 1.855 1.188 -1.165 15 . 30365 DPR HD3 HD3 HD3 HD2 . H . . N 0 . . . 1 no no . . . . -6.088 . 6.796 . -17.118 . 2.885 1.241 0.299 16 . 30365 DPR HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . . . . . . . -3.237 -0.500 -0.219 17 . 30365 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 . 30365 DPR 2 . SING N CD no N 2 . 30365 DPR 3 . SING N H no N 3 . 30365 DPR 4 . SING CA CB no N 4 . 30365 DPR 5 . SING CA C no N 5 . 30365 DPR 6 . SING CA HA no N 6 . 30365 DPR 7 . SING CB CG no N 7 . 30365 DPR 8 . SING CB HB2 no N 8 . 30365 DPR 9 . SING CB HB3 no N 9 . 30365 DPR 10 . SING CG CD no N 10 . 30365 DPR 11 . SING CG HG2 no N 11 . 30365 DPR 12 . SING CG HG3 no N 12 . 30365 DPR 13 . SING CD HD2 no N 13 . 30365 DPR 14 . SING CD HD3 no N 14 . 30365 DPR 15 . DOUB C O no N 15 . 30365 DPR 16 . SING C OXT no N 16 . 30365 DPR 17 . SING OXT HXT no N 17 . 30365 DPR stop_ save_ save_chem_comp_DTH _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DTH _Chem_comp.Entry_ID 30365 _Chem_comp.ID DTH _Chem_comp.Provenance PDB _Chem_comp.Name D-THREONINE _Chem_comp.Type 'D-PEPTIDE LINKING' _Chem_comp.BMRB_code DTH _Chem_comp.PDB_code DTH _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code T _Chem_comp.Three_letter_code DTH _Chem_comp.Number_atoms_all 17 _Chem_comp.Number_atoms_nh 8 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m0/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C4 H9 N O3' _Chem_comp.Formula_weight 119.119 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID AYFVYJQAPQTCCC-STHAYSLISA-N InChIKey InChI 1.03 30365 DTH CC(C(C(=O)O)N)O SMILES 'OpenEye OEToolkits' 1.5.0 30365 DTH C[C@@H]([C@H](C(=O)O)N)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30365 DTH C[C@H](O)[C@@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 30365 DTH C[CH](O)[CH](N)C(O)=O SMILES CACTVS 3.341 30365 DTH InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m0/s1 InChI InChI 1.03 30365 DTH O=C(O)C(N)C(O)C SMILES ACDLabs 10.04 30365 DTH stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2R,3S)-2-amino-3-hydroxy-butanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 30365 DTH D-threonine 'SYSTEMATIC NAME' ACDLabs 10.04 30365 DTH stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 no no . . . . 35.423 . 40.675 . 60.977 . 0.402 -1.692 -0.300 1 . 30365 DTH CA CA CA CA . C . . R 0 . . . 1 no no . . . . 34.985 . 41.140 . 59.656 . 0.054 -0.310 -0.658 2 . 30365 DTH CB CB CB CB . C . . S 0 . . . 1 no no . . . . 35.147 . 40.003 . 58.616 . 1.085 0.648 -0.058 3 . 30365 DTH CG2 CG2 CG2 CG2 . C . . N 0 . . . 1 no no . . . . 34.696 . 40.425 . 57.198 . 2.473 0.313 -0.608 4 . 30365 DTH OG1 OG1 OG1 OG1 . O . . N 0 . . . 1 no no . . . . 34.361 . 38.874 . 59.019 . 1.091 0.511 1.365 5 . 30365 DTH C C C C . C . . N 0 . . . 1 no no . . . . 35.828 . 42.378 . 59.254 . -1.313 0.020 -0.116 6 . 30365 DTH O O O O . O . . N 0 . . . 1 no no . . . . 37.051 . 42.287 . 59.273 . -1.781 -0.637 0.784 7 . 30365 DTH OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 35.235 . 43.404 . 58.961 . -2.011 1.043 -0.633 8 . 30365 DTH H H H H . H . . N 0 . . . 1 no no . . . . 35.523 . 39.680 . 60.965 . 1.358 -1.834 -0.590 9 . 30365 DTH HN2 HN2 HN2 HN2 . H . . N 0 . . . 1 no no . . . . 36.302 . 41.095 . 61.204 . 0.394 -1.741 0.708 10 . 30365 DTH HA HA HA HA . H . . N 0 . . . 1 no no . . . . 33.923 . 41.423 . 59.690 . 0.049 -0.206 -1.743 11 . 30365 DTH HB HB HB HB . H . . N 0 . . . 1 no no . . . . 36.218 . 39.755 . 58.576 . 0.827 1.673 -0.323 12 . 30365 DTH HG21 HG21 HG21 1HG2 . H . . N 0 . . . 0 no no . . . . 33.601 . 40.525 . 57.176 . 3.208 0.995 -0.180 13 . 30365 DTH HG22 HG22 HG22 2HG2 . H . . N 0 . . . 0 no no . . . . 35.158 . 41.389 . 56.938 . 2.731 -0.712 -0.342 14 . 30365 DTH HG23 HG23 HG23 3HG2 . H . . N 0 . . . 0 no no . . . . 35.009 . 39.661 . 56.471 . 2.469 0.417 -1.693 15 . 30365 DTH HG1 HG1 HG1 HOG . H . . N 0 . . . 1 no no . . . . 34.187 . 38.323 . 58.265 . 1.752 1.130 1.703 16 . 30365 DTH HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 35.864 . 44.087 . 58.760 . -2.889 1.254 -0.286 17 . 30365 DTH stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CA no N 1 . 30365 DTH 2 . SING N H no N 2 . 30365 DTH 3 . SING N HN2 no N 3 . 30365 DTH 4 . SING CA CB no N 4 . 30365 DTH 5 . SING CA C no N 5 . 30365 DTH 6 . SING CA HA no N 6 . 30365 DTH 7 . SING CB CG2 no N 7 . 30365 DTH 8 . SING CB OG1 no N 8 . 30365 DTH 9 . SING CB HB no N 9 . 30365 DTH 10 . SING CG2 HG21 no N 10 . 30365 DTH 11 . SING CG2 HG22 no N 11 . 30365 DTH 12 . SING CG2 HG23 no N 12 . 30365 DTH 13 . SING OG1 HG1 no N 13 . 30365 DTH 14 . DOUB C O no N 14 . 30365 DTH 15 . SING C OXT no N 15 . 30365 DTH 16 . SING OXT HXT no N 16 . 30365 DTH stop_ save_ save_chem_comp_DAS _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DAS _Chem_comp.Entry_ID 30365 _Chem_comp.ID DAS _Chem_comp.Provenance PDB _Chem_comp.Name 'D-ASPARTIC ACID' _Chem_comp.Type 'D-PEPTIDE LINKING' _Chem_comp.BMRB_code DAS _Chem_comp.PDB_code DAS _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces DSP _Chem_comp.One_letter_code D _Chem_comp.Three_letter_code DAS _Chem_comp.Number_atoms_all 16 _Chem_comp.Number_atoms_nh 9 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m1/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C4 H7 N O4' _Chem_comp.Formula_weight 133.103 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1AN1 _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID C(C(C(=O)O)N)C(=O)O SMILES 'OpenEye OEToolkits' 1.5.0 30365 DAS C([C@H](C(=O)O)N)C(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30365 DAS CKLJMWTZIZZHCS-UWTATZPHSA-N InChIKey InChI 1.03 30365 DAS InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m1/s1 InChI InChI 1.03 30365 DAS N[C@H](CC(O)=O)C(O)=O SMILES_CANONICAL CACTVS 3.341 30365 DAS N[CH](CC(O)=O)C(O)=O SMILES CACTVS 3.341 30365 DAS O=C(O)CC(N)C(=O)O SMILES ACDLabs 10.04 30365 DAS stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2R)-2-aminobutanedioic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 30365 DAS 'D-aspartic acid' 'SYSTEMATIC NAME' ACDLabs 10.04 30365 DAS stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 no no . . . . 17.583 . 59.747 . 30.265 . 1.659 -0.052 -0.266 1 . 30365 DAS CA CA CA CA . C . . R 0 . . . 1 no no . . . . 18.873 . 59.859 . 30.954 . 0.266 0.365 -0.472 2 . 30365 DAS C C C C . C . . N 0 . . . 1 no no . . . . 19.982 . 60.297 . 29.948 . -0.163 0.007 -1.872 3 . 30365 DAS O O O O . O . . N 0 . . . 1 no no . . . . 19.687 . 60.632 . 28.810 . 0.320 -0.951 -2.425 4 . 30365 DAS CB CB CB CB . C . . N 0 . . . 1 no no . . . . 18.788 . 60.798 . 32.128 . -0.634 -0.350 0.535 5 . 30365 DAS CG CG CG CG . C . . N 0 . . . 1 no no . . . . 18.684 . 62.225 . 31.716 . -0.205 0.007 1.935 6 . 30365 DAS OD1 OD1 OD1 OD1 . O . . N 0 . . . 1 no no . . . . 17.604 . 62.665 . 31.218 . 0.725 0.757 2.108 7 . 30365 DAS OD2 OD2 OD2 OD2 . O . . N 0 . . . 1 no no . . . . 19.688 . 62.908 . 31.932 . -0.857 -0.507 2.989 8 . 30365 DAS OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 21.246 . 60.177 . 30.330 . -1.082 0.754 -2.503 9 . 30365 DAS H H H H . H . . N 0 . . . 1 no no . . . . 16.857 . 59.460 . 30.922 . 2.199 0.359 -1.012 10 . 30365 DAS H2 H2 H2 HN2 . H . . N 0 . . . 1 no yes . . . . 17.633 . 59.124 . 29.458 . 1.687 -1.051 -0.405 11 . 30365 DAS HA HA HA HA . H . . N 0 . . . 1 no no . . . . 19.145 . 58.856 . 31.359 . 0.185 1.442 -0.331 12 . 30365 DAS HB2 HB2 HB2 1HB . H . . N 0 . . . 1 no no . . . . 17.949 . 60.515 . 32.806 . -1.668 -0.040 0.382 13 . 30365 DAS HB3 HB3 HB3 2HB . H . . N 0 . . . 1 no no . . . . 19.644 . 60.644 . 32.825 . -0.553 -1.428 0.395 14 . 30365 DAS HD2 HD2 HD2 HD2 . H . . N 0 . . . 1 no no . . . . 19.621 . 63.818 . 31.669 . -0.582 -0.277 3.887 15 . 30365 DAS HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 21.921 . 60.443 . 29.717 . -1.358 0.524 -3.401 16 . 30365 DAS stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CA no N 1 . 30365 DAS 2 . SING N H no N 2 . 30365 DAS 3 . SING N H2 no N 3 . 30365 DAS 4 . SING CA C no N 4 . 30365 DAS 5 . SING CA CB no N 5 . 30365 DAS 6 . SING CA HA no N 6 . 30365 DAS 7 . DOUB C O no N 7 . 30365 DAS 8 . SING C OXT no N 8 . 30365 DAS 9 . SING CB CG no N 9 . 30365 DAS 10 . SING CB HB2 no N 10 . 30365 DAS 11 . SING CB HB3 no N 11 . 30365 DAS 12 . DOUB CG OD1 no N 12 . 30365 DAS 13 . SING CG OD2 no N 13 . 30365 DAS 14 . SING OD2 HD2 no N 14 . 30365 DAS 15 . SING OXT HXT no N 15 . 30365 DAS stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30365 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '5 mg/mL Design 7.3a, 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 'Design 7.3a' 'natural abundance' . . 1 $entity_1 . . 5 . . mg/mL . . . . 30365 1 2 glycerol [U-2H] . . . . . . 5 . . '% v/v' . . . . 30365 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 30365 _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' 30365 1 pH 5.5 . pH 30365 1 pressure 1 . atm 30365 1 temperature 278 . K 30365 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30365 _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 . . 30365 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 30365 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30365 _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' . . 30365 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure calculation' 30365 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30365 _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 . . 30365 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 30365 3 'peak picking' 30365 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 30365 _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 30365 _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 . . . 30365 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 30365 _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 . . . . . . . . . . . . . . . . 30365 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30365 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 30365 _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 . . . . . 30365 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 30365 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.10132912 . . . . . 30365 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 30365 _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' . . . 30365 1 2 '2D 1H-1H NOESY' . . . 30365 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 GLN H H 1 9.157 0.00 . . . . . . A 1 GLN H1 . 30365 1 2 . 1 1 1 1 GLN HA H 1 4.317 0.00 . . . . . . A 1 GLN HA . 30365 1 3 . 1 1 1 1 GLN HB2 H 1 1.815 0.00 . . . . . . A 1 GLN HB2 . 30365 1 4 . 1 1 1 1 GLN HB3 H 1 1.815 0.00 . . . . . . A 1 GLN HB3 . 30365 1 5 . 1 1 1 1 GLN HG2 H 1 2.305 0.00 . . . . . . A 1 GLN HG2 . 30365 1 6 . 1 1 1 1 GLN HG3 H 1 2.305 0.00 . . . . . . A 1 GLN HG3 . 30365 1 7 . 1 1 2 2 ASP H H 1 8.171 0.02 . . . . . . A 2 ASP H . 30365 1 8 . 1 1 2 2 ASP HA H 1 5.227 0.00 . . . . . . A 2 ASP HA . 30365 1 9 . 1 1 2 2 ASP HB2 H 1 2.824 0.00 . . . . . . A 2 ASP HB2 . 30365 1 10 . 1 1 2 2 ASP HB3 H 1 2.979 0.00 . . . . . . A 2 ASP HB3 . 30365 1 11 . 1 1 3 3 PRO HA H 1 4.530 0.00 . . . . . . A 3 PRO HA . 30365 1 12 . 1 1 3 3 PRO HB2 H 1 2.096 0.01 . . . . . . A 3 PRO HB2 . 30365 1 13 . 1 1 3 3 PRO HB3 H 1 1.934 0.00 . . . . . . A 3 PRO HB3 . 30365 1 14 . 1 1 3 3 PRO HG2 H 1 2.280 0.00 . . . . . . A 3 PRO HG2 . 30365 1 15 . 1 1 3 3 PRO HG3 H 1 1.802 0.00 . . . . . . A 3 PRO HG3 . 30365 1 16 . 1 1 3 3 PRO HD2 H 1 3.747 0.00 . . . . . . A 3 PRO HD2 . 30365 1 17 . 1 1 3 3 PRO HD3 H 1 4.119 0.00 . . . . . . A 3 PRO HD3 . 30365 1 18 . 1 1 4 4 DPR HA H 1 4.651 0.00 . . . . . . A 4 DPR HA . 30365 1 19 . 1 1 4 4 DPR HB3 H 1 2.009 0.01 . . . . . . A 4 DPR HB3 . 30365 1 20 . 1 1 4 4 DPR HD2 H 1 3.826 0.00 . . . . . . A 4 DPR HD2 . 30365 1 21 . 1 1 4 4 DPR HD3 H 1 3.559 0.00 . . . . . . A 4 DPR HD3 . 30365 1 22 . 1 1 4 4 DPR HG2 H 1 2.209 0.00 . . . . . . A 4 DPR HG2 . 30365 1 23 . 1 1 4 4 DPR HG3 H 1 1.736 0.00 . . . . . . A 4 DPR HG3 . 30365 1 24 . 1 1 5 5 LYS H H 1 8.042 0.00 . . . . . . A 5 LYS H . 30365 1 25 . 1 1 5 5 LYS HA H 1 4.432 0.00 . . . . . . A 5 LYS HA . 30365 1 26 . 1 1 5 5 LYS HB2 H 1 1.662 0.00 . . . . . . A 5 LYS HB2 . 30365 1 27 . 1 1 5 5 LYS HB3 H 1 1.662 0.00 . . . . . . A 5 LYS HB3 . 30365 1 28 . 1 1 5 5 LYS HG2 H 1 1.822 0.00 . . . . . . A 5 LYS HG2 . 30365 1 29 . 1 1 5 5 LYS HG3 H 1 1.822 0.00 . . . . . . A 5 LYS HG3 . 30365 1 30 . 1 1 5 5 LYS HD2 H 1 1.306 0.00 . . . . . . A 5 LYS HD2 . 30365 1 31 . 1 1 5 5 LYS HD3 H 1 1.389 0.00 . . . . . . A 5 LYS HD3 . 30365 1 32 . 1 1 5 5 LYS HE2 H 1 2.930 0.00 . . . . . . A 5 LYS HE2 . 30365 1 33 . 1 1 5 5 LYS HE3 H 1 2.930 0.00 . . . . . . A 5 LYS HE3 . 30365 1 34 . 1 1 5 5 LYS HZ1 H 1 7.548 0.01 . . . . . . A 5 LYS HZ1 . 30365 1 35 . 1 1 5 5 LYS HZ2 H 1 7.548 0.01 . . . . . . A 5 LYS HZ2 . 30365 1 36 . 1 1 5 5 LYS HZ3 H 1 7.548 0.01 . . . . . . A 5 LYS HZ3 . 30365 1 37 . 1 1 6 6 DTH H H 1 8.242 0.02 . . . . . . A 6 DTH H . 30365 1 38 . 1 1 6 6 DTH HA H 1 4.632 0.00 . . . . . . A 6 DTH HA . 30365 1 39 . 1 1 6 6 DTH HB H 1 4.162 0.00 . . . . . . A 6 DTH HB . 30365 1 40 . 1 1 6 6 DTH HG21 H 1 1.018 0.00 . . . . . . A 6 DTH HG21 . 30365 1 41 . 1 1 7 7 DAS H H 1 8.566 0.00 . . . . . . A 7 DAS H . 30365 1 42 . 1 1 7 7 DAS HA H 1 4.481 0.00 . . . . . . A 7 DAS HA . 30365 1 43 . 1 1 7 7 DAS HB3 H 1 2.830 0.00 . . . . . . A 7 DAS HB3 . 30365 1 stop_ save_