data_30363 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30363 _Entry.Title ; Solution structure of de novo macrocycle design14_ss ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2017-10-25 _Entry.Accession_date 2017-10-25 _Entry.Last_release_date 2017-12-21 _Entry.Original_release_date 2017-12-21 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 M. Shortridge M. D. . . 30363 2 P. Hosseinzadeh P. . . . 30363 3 F. Pardo-Avila F. . . . 30363 4 G. Varani G. . . . 30363 5 D. Baker D. . . . 30363 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'DE NOVO PROTEIN' . 30363 'de novo' . 30363 macrocycle . 30363 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30363 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 11 30363 '1H chemical shifts' 84 30363 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 . 30363 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6BEU 'BMRB Entry Tracking System' 30363 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30363 _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. . . . 30363 1 2 G. Bhardwaj G. . . . 30363 1 3 V. Mulligan V. K. . . 30363 1 4 M. Shortridge M. D. . . 30363 1 5 T. Craven T. W. . . 30363 1 6 F. Pardo-Avila F. . . . 30363 1 7 S. Rettie S. A. . . 30363 1 8 D. Kim D. E. . . 30363 1 9 D. Silva D. A. . . 30363 1 10 Y. Ibrahim Y. M. . . 30363 1 11 I. Webb I. K. . . 30363 1 12 J. Cort J. R. . . 30363 1 13 J. Adkins J. N. . . 30363 1 14 G. Varani G. . . . 30363 1 15 D. Baker D. . . . 30363 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30363 _Assembly.ID 1 _Assembly.Name (DCY)N(DVA)(DPR)DVYC(DPR)(DSG)KY(DVA)(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 . . . . . . 30363 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30363 _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 ; XNXXDVYCXXKYXX ; _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 14 _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 1611.858 _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 . DCY . 30363 1 2 . ASN . 30363 1 3 . DVA . 30363 1 4 . DPR . 30363 1 5 . ASP . 30363 1 6 . VAL . 30363 1 7 . TYR . 30363 1 8 . CYS . 30363 1 9 . DPR . 30363 1 10 . DSG . 30363 1 11 . LYS . 30363 1 12 . TYR . 30363 1 13 . DVA . 30363 1 14 . DPR . 30363 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 . DCY 1 1 30363 1 . ASN 2 2 30363 1 . DVA 3 3 30363 1 . DPR 4 4 30363 1 . ASP 5 5 30363 1 . VAL 6 6 30363 1 . TYR 7 7 30363 1 . CYS 8 8 30363 1 . DPR 9 9 30363 1 . DSG 10 10 30363 1 . LYS 11 11 30363 1 . TYR 12 12 30363 1 . DVA 13 13 30363 1 . DPR 14 14 30363 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 30363 _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 . . . . . . . . . . . . . 30363 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 30363 _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' . . . . . . . . . . . . . . . . 30363 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_DSG _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DSG _Chem_comp.Entry_ID 30363 _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 30363 DSG C([C@H](C(=O)O)N)C(=O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30363 DSG DCXYFEDJOCDNAF-UWTATZPHSA-N InChIKey InChI 1.03 30363 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 30363 DSG N[C@H](CC(N)=O)C(O)=O SMILES_CANONICAL CACTVS 3.341 30363 DSG N[CH](CC(N)=O)C(O)=O SMILES CACTVS 3.341 30363 DSG O=C(N)CC(N)C(=O)O SMILES ACDLabs 10.04 30363 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 30363 DSG D-asparagine 'SYSTEMATIC NAME' ACDLabs 10.04 30363 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 . 30363 DSG CA CA CA CA . C . . R 0 . . . 1 no no . . . . 3.907 . -2.888 . 1.256 . 1.491 1.310 -0.872 2 . 30363 DSG C C C C . C . . N 0 . . . 1 no no . . . . 3.208 . -2.284 . -0.013 . 0.564 2.493 -1.081 3 . 30363 DSG O O O O . O . . N 0 . . . 1 no no . . . . 2.968 . -1.076 . -0.019 . -0.146 2.993 -0.219 4 . 30363 DSG CB CB CB CB . C . . N 0 . . . 1 no no . . . . 4.024 . -1.899 . 2.455 . 2.883 1.733 -0.406 5 . 30363 DSG CG CG CG CG . C . . N 0 . . . 1 no no . . . . 2.746 . -1.720 . 3.308 . 3.596 2.635 -1.397 6 . 30363 DSG OD1 OD1 OD1 OD1 . O . . N 0 . . . 1 no no . . . . 2.803 . -1.420 . 4.499 . 3.951 3.776 -1.110 7 . 30363 DSG ND2 ND2 ND2 ND2 . N . . N 0 . . . 1 no no . . . . 1.573 . -1.908 . 2.722 . 3.816 2.047 -2.621 8 . 30363 DSG OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . . . . . . . 0.576 2.926 -2.369 9 . 30363 DSG H H H H . H . . N 0 . . . 1 no no . . . . 2.656 . -4.194 . 2.505 . -0.123 0.507 0.243 10 . 30363 DSG H2 H2 H2 HN2 . H . . N 0 . . . 1 no yes . . . . 3.391 . -4.875 . 1.038 . 1.431 -0.200 0.615 11 . 30363 DSG HA HA HA HA . H . . N 0 . . . 1 no no . . . . 4.954 . -3.086 . 0.961 . 1.566 0.762 -1.819 12 . 30363 DSG HB2 HB2 HB2 1HB . H . . N 0 . . . 1 no no . . . . 4.840 . -2.209 . 3.133 . 3.516 0.849 -0.262 13 . 30363 DSG HB3 HB3 HB3 2HB . H . . N 0 . . . 1 no no . . . . 4.353 . -0.904 . 2.090 . 2.823 2.240 0.564 14 . 30363 DSG HD21 HD21 HD21 1HD2 . H . . N 0 . . . 0 no no . . . . 1.582 . -2.082 . 1.711 . 4.289 2.551 -3.364 15 . 30363 DSG HD22 HD22 HD22 2HD2 . H . . N 0 . . . 0 no no . . . . 0.747 . -1.867 . 3.330 . 3.521 1.099 -2.832 16 . 30363 DSG HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . -0.423 . 0.365 . -0.768 . -0.028 3.674 -2.563 17 . 30363 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 . 30363 DSG 2 . SING N H no N 2 . 30363 DSG 3 . SING N H2 no N 3 . 30363 DSG 4 . SING CA C no N 4 . 30363 DSG 5 . SING CA CB no N 5 . 30363 DSG 6 . SING CA HA no N 6 . 30363 DSG 7 . DOUB C O no N 7 . 30363 DSG 8 . SING C OXT no N 8 . 30363 DSG 9 . SING CB CG no N 9 . 30363 DSG 10 . SING CB HB2 no N 10 . 30363 DSG 11 . SING CB HB3 no N 11 . 30363 DSG 12 . DOUB CG OD1 no N 12 . 30363 DSG 13 . SING CG ND2 no N 13 . 30363 DSG 14 . SING ND2 HD21 no N 14 . 30363 DSG 15 . SING ND2 HD22 no N 15 . 30363 DSG 16 . SING OXT HXT no N 16 . 30363 DSG stop_ save_ save_chem_comp_DCY _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DCY _Chem_comp.Entry_ID 30363 _Chem_comp.ID DCY _Chem_comp.Provenance PDB _Chem_comp.Name D-CYSTEINE _Chem_comp.Type 'D-PEPTIDE LINKING' _Chem_comp.BMRB_code DCY _Chem_comp.PDB_code DCY _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 C _Chem_comp.Three_letter_code DCY _Chem_comp.Number_atoms_all 14 _Chem_comp.Number_atoms_nh 7 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/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 'C3 H7 N O2 S' _Chem_comp.Formula_weight 121.158 _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 1F57 _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)S SMILES 'OpenEye OEToolkits' 1.5.0 30363 DCY C([C@H](C(=O)O)N)S SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30363 DCY InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m1/s1 InChI InChI 1.03 30363 DCY N[C@H](CS)C(O)=O SMILES_CANONICAL CACTVS 3.341 30363 DCY N[CH](CS)C(O)=O SMILES CACTVS 3.341 30363 DCY O=C(O)C(N)CS SMILES ACDLabs 10.04 30363 DCY XUJNEKJLAYXESH-UWTATZPHSA-N InChIKey InChI 1.03 30363 DCY 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 '(2S)-2-amino-3-sulfanyl-propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 30363 DCY D-cysteine 'SYSTEMATIC NAME' ACDLabs 10.04 30363 DCY 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 . . . . 10.380 . -11.139 . 23.139 . 1.592 0.453 0.079 1 . 30363 DCY CA CA CA CA . C . . S 0 . . . 1 no no . . . . 9.835 . -9.750 . 23.203 . 0.145 0.444 -0.175 2 . 30363 DCY C C C C . C . . N 0 . . . 1 no no . . . . 9.754 . -9.262 . 24.656 . -0.113 -0.000 -1.591 3 . 30363 DCY O O O O . O . . N 0 . . . 1 no no . . . . 9.179 . -8.183 . 24.900 . 0.649 -0.765 -2.133 4 . 30363 DCY CB CB CB CB . C . . N 0 . . . 1 no no . . . . 10.742 . -8.821 . 22.398 . -0.537 -0.521 0.795 5 . 30363 DCY SG SG SG SG . S . . N 0 . . . 1 no no . . . . 12.422 . -8.587 . 23.046 . -0.226 0.014 2.500 6 . 30363 DCY OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 10.282 . -9.969 . 25.533 . -1.190 0.452 -2.251 7 . 30363 DCY H H H H . H . . N 0 . . . 1 no no . . . . 10.433 . -11.463 . 22.173 . 2.010 1.018 -0.644 8 . 30363 DCY H2 H2 H2 HN2 . H . . N 0 . . . 1 no yes . . . . 9.845 . -11.781 . 23.723 . 1.917 -0.491 -0.065 9 . 30363 DCY HA HA HA HA . H . . N 0 . . . 1 no no . . . . 8.805 . -9.745 . 22.774 . -0.255 1.447 -0.030 10 . 30363 DCY HB2 HB2 HB2 1HB . H . . N 0 . . . 1 no no . . . . 10.790 . -9.164 . 21.338 . -1.610 -0.527 0.606 11 . 30363 DCY HB3 HB3 HB3 2HB . H . . N 0 . . . 1 no no . . . . 10.246 . -7.830 . 22.265 . -0.137 -1.525 0.651 12 . 30363 DCY HG HG HG HG . H . . N 0 . . . 1 no no . . . . 12.986 . -8.009 . 22.545 . -0.893 -0.942 3.171 13 . 30363 DCY HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 10.231 . -9.667 . 26.432 . -1.356 0.166 -3.160 14 . 30363 DCY 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 . 30363 DCY 2 . SING N H no N 2 . 30363 DCY 3 . SING N H2 no N 3 . 30363 DCY 4 . SING CA C no N 4 . 30363 DCY 5 . SING CA CB no N 5 . 30363 DCY 6 . SING CA HA no N 6 . 30363 DCY 7 . DOUB C O no N 7 . 30363 DCY 8 . SING C OXT no N 8 . 30363 DCY 9 . SING CB SG no N 9 . 30363 DCY 10 . SING CB HB2 no N 10 . 30363 DCY 11 . SING CB HB3 no N 11 . 30363 DCY 12 . SING SG HG no N 12 . 30363 DCY 13 . SING OXT HXT no N 13 . 30363 DCY stop_ save_ save_chem_comp_DPR _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DPR _Chem_comp.Entry_ID 30363 _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 30363 DPR C1C[C@@H](NC1)C(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 30363 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 30363 DPR O=C(O)C1NCCC1 SMILES ACDLabs 12.01 30363 DPR OC(=O)[C@H]1CCCN1 SMILES_CANONICAL CACTVS 3.370 30363 DPR OC(=O)[CH]1CCCN1 SMILES CACTVS 3.370 30363 DPR ONIBWKKTOPOVIA-SCSAIBSYSA-N InChIKey InChI 1.03 30363 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 30363 DPR D-proline 'SYSTEMATIC NAME' ACDLabs 12.01 30363 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 . 30363 DPR CA CA CA CA . C . . R 0 . . . 1 no no . . . . -3.893 . 8.671 . -18.566 . -0.014 -0.244 0.598 2 . 30363 DPR CB CB CB CB . C . . N 0 . . . 1 no no . . . . -5.242 . 9.255 . -18.952 . 0.728 -1.247 -0.310 3 . 30363 DPR CG CG CG CG . C . . N 0 . . . 1 no no . . . . -6.239 . 8.113 . -18.840 . 2.199 -0.759 -0.242 4 . 30363 DPR CD CD CD CD . C . . N 0 . . . 1 no no . . . . -5.571 . 6.986 . -18.070 . 2.016 0.777 -0.168 5 . 30363 DPR C C C C . C . . N 0 . . . 1 no no . . . . -2.999 . 8.379 . -19.774 . -1.360 0.086 0.006 6 . 30363 DPR O O O O . O . . N 0 . . . 1 no no . . . . -3.431 . 7.734 . -20.727 . -1.509 1.105 -0.626 7 . 30363 DPR OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . . . . . . . -2.393 -0.753 0.180 8 . 30363 DPR H H H HT1 . H . . N 0 . . . 1 no yes . . . . -3.576 . 6.736 . -18.147 . 0.293 1.784 0.370 9 . 30363 DPR HA HA HA HA . H . . N 0 . . . 1 no no . . . . -3.318 . 9.388 . -17.962 . -0.138 -0.667 1.595 10 . 30363 DPR HB2 HB2 HB2 HB1 . H . . N 0 . . . 1 no no . . . . -5.517 . 10.078 . -18.276 . 0.639 -2.260 0.083 11 . 30363 DPR HB3 HB3 HB3 HB2 . H . . N 0 . . . 1 no no . . . . -5.215 . 9.648 . -19.979 . 0.351 -1.194 -1.331 12 . 30363 DPR HG2 HG2 HG2 HG1 . H . . N 0 . . . 1 no no . . . . -7.140 . 8.451 . -18.307 . 2.695 -1.137 0.653 13 . 30363 DPR HG3 HG3 HG3 HG2 . H . . N 0 . . . 1 no no . . . . -6.527 . 7.765 . -19.843 . 2.747 -1.045 -1.140 14 . 30363 DPR HD2 HD2 HD2 HD1 . H . . N 0 . . . 1 no no . . . . -5.580 . 6.051 . -18.650 . 1.855 1.188 -1.165 15 . 30363 DPR HD3 HD3 HD3 HD2 . H . . N 0 . . . 1 no no . . . . -6.088 . 6.796 . -17.118 . 2.885 1.241 0.299 16 . 30363 DPR HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . . . . . . . -3.237 -0.500 -0.219 17 . 30363 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 . 30363 DPR 2 . SING N CD no N 2 . 30363 DPR 3 . SING N H no N 3 . 30363 DPR 4 . SING CA CB no N 4 . 30363 DPR 5 . SING CA C no N 5 . 30363 DPR 6 . SING CA HA no N 6 . 30363 DPR 7 . SING CB CG no N 7 . 30363 DPR 8 . SING CB HB2 no N 8 . 30363 DPR 9 . SING CB HB3 no N 9 . 30363 DPR 10 . SING CG CD no N 10 . 30363 DPR 11 . SING CG HG2 no N 11 . 30363 DPR 12 . SING CG HG3 no N 12 . 30363 DPR 13 . SING CD HD2 no N 13 . 30363 DPR 14 . SING CD HD3 no N 14 . 30363 DPR 15 . DOUB C O no N 15 . 30363 DPR 16 . SING C OXT no N 16 . 30363 DPR 17 . SING OXT HXT no N 17 . 30363 DPR stop_ save_ save_chem_comp_DVA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DVA _Chem_comp.Entry_ID 30363 _Chem_comp.ID DVA _Chem_comp.Provenance PDB _Chem_comp.Name D-VALINE _Chem_comp.Type 'D-PEPTIDE LINKING' _Chem_comp.BMRB_code DVA _Chem_comp.PDB_code DVA _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 V _Chem_comp.Three_letter_code DVA _Chem_comp.Number_atoms_all 19 _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/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(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 H11 N O2' _Chem_comp.Formula_weight 117.146 _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 1A7Y _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 CC(C)C(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 30363 DVA CC(C)[C@@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 30363 DVA CC(C)[C@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30363 DVA CC(C)[CH](N)C(O)=O SMILES CACTVS 3.341 30363 DVA InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m1/s1 InChI InChI 1.03 30363 DVA KZSNJWFQEVHDMF-SCSAIBSYSA-N InChIKey InChI 1.03 30363 DVA O=C(O)C(N)C(C)C SMILES ACDLabs 10.04 30363 DVA stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2R)-2-amino-3-methyl-butanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 30363 DVA D-valine 'SYSTEMATIC NAME' ACDLabs 10.04 30363 DVA 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 . . . . 13.977 . 9.697 . 9.219 . -1.897 -0.306 0.229 1 . 30363 DVA CA CA CA CA . C . . R 0 . . . 1 no no . . . . 14.400 . 10.046 . 7.850 . -0.441 -0.465 0.124 2 . 30363 DVA CB CB CB CB . C . . N 0 . . . 1 no no . . . . 15.381 . 8.997 . 7.328 . 0.243 0.390 1.191 3 . 30363 DVA CG1 CG1 CG1 CG1 . C . . N 0 . . . 1 no no . . . . 14.845 . 7.571 . 7.461 . -0.219 -0.056 2.579 4 . 30363 DVA CG2 CG2 CG2 CG2 . C . . N 0 . . . 1 no no . . . . 15.687 . 9.292 . 5.851 . 1.760 0.224 1.082 5 . 30363 DVA C C C C . C . . N 0 . . . 1 no no . . . . 15.062 . 11.430 . 7.851 . 0.015 -0.025 -1.242 6 . 30363 DVA O O O O . O . . N 0 . . . 1 no no . . . . 16.133 . 11.611 . 8.444 . -0.591 0.836 -1.833 7 . 30363 DVA OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 14.478 . 12.426 . 7.155 . 1.096 -0.590 -1.803 8 . 30363 DVA H H H 1HN . H . . N 0 . . . 1 no no . . . . 13.322 . 10.397 . 9.567 . -2.300 -0.801 -0.552 9 . 30363 DVA H2 H2 H2 2HN . H . . N 0 . . . 1 no yes . . . . 14.771 . 9.570 . 9.845 . -2.093 0.673 0.083 10 . 30363 DVA HA HA HA HA . H . . N 0 . . . 1 no no . . . . 13.506 . 10.069 . 7.183 . -0.178 -1.512 0.275 11 . 30363 DVA HB HB HB HB . H . . N 0 . . . 1 no no . . . . 16.305 . 9.060 . 7.948 . -0.018 1.437 1.040 12 . 30363 DVA HG11 HG11 HG11 1HG1 . H . . N 0 . . . 0 no no . . . . 15.560 . 6.805 . 7.080 . 0.268 0.554 3.339 13 . 30363 DVA HG12 HG12 HG12 2HG1 . H . . N 0 . . . 0 no no . . . . 14.547 . 7.351 . 8.512 . -1.300 0.062 2.656 14 . 30363 DVA HG13 HG13 HG13 3HG1 . H . . N 0 . . . 0 no no . . . . 13.850 . 7.469 . 6.967 . 0.042 -1.103 2.730 15 . 30363 DVA HG21 HG21 HG21 1HG2 . H . . N 0 . . . 0 no no . . . . 16.402 . 8.526 . 5.470 . 2.023 -0.822 1.233 16 . 30363 DVA HG22 HG22 HG22 2HG2 . H . . N 0 . . . 0 no no . . . . 14.763 . 9.356 . 5.230 . 2.091 0.542 0.093 17 . 30363 DVA HG23 HG23 HG23 3HG2 . H . . N 0 . . . 0 no no . . . . 16.053 . 10.333 . 5.692 . 2.248 0.834 1.842 18 . 30363 DVA HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 14.887 . 13.283 . 7.155 . 1.389 -0.308 -2.680 19 . 30363 DVA 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 . 30363 DVA 2 . SING N H no N 2 . 30363 DVA 3 . SING N H2 no N 3 . 30363 DVA 4 . SING CA CB no N 4 . 30363 DVA 5 . SING CA C no N 5 . 30363 DVA 6 . SING CA HA no N 6 . 30363 DVA 7 . SING CB CG1 no N 7 . 30363 DVA 8 . SING CB CG2 no N 8 . 30363 DVA 9 . SING CB HB no N 9 . 30363 DVA 10 . SING CG1 HG11 no N 10 . 30363 DVA 11 . SING CG1 HG12 no N 11 . 30363 DVA 12 . SING CG1 HG13 no N 12 . 30363 DVA 13 . SING CG2 HG21 no N 13 . 30363 DVA 14 . SING CG2 HG22 no N 14 . 30363 DVA 15 . SING CG2 HG23 no N 15 . 30363 DVA 16 . DOUB C O no N 16 . 30363 DVA 17 . SING C OXT no N 17 . 30363 DVA 18 . SING OXT HXT no N 18 . 30363 DVA stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30363 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '5 mg/mL Design 14_ss, 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 14_ss' 'natural abundance' . . 1 $entity_1 . . 5 . . mg/mL . . . . 30363 1 2 glycerol [U-2H] . . . . . . 5 . . '% v/v' . . . . 30363 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 30363 _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' 30363 1 pH 5.5 . pH 30363 1 pressure 1 . atm 30363 1 temperature 278 . K 30363 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30363 _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 . . 30363 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 30363 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30363 _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' . . 30363 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure calculation' 30363 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30363 _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 . . 30363 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 30363 3 'peak picking' 30363 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 30363 _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_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 30363 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AvanceIII _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 30363 _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 . . . 30363 1 2 NMR_spectrometer_2 Bruker AvanceIII . 800 . . . 30363 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 30363 _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-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30363 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30363 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30363 1 4 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30363 1 5 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30363 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 30363 _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 . . . . . 30363 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 30363 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.10132912 . . . . . 30363 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 30363 _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-15N HSQC' . . . 30363 1 2 '2D 1H-1H TOCSY' . . . 30363 1 3 '2D 1H-1H NOESY' . . . 30363 1 4 '2D 1H-1H NOESY' . . . 30363 1 5 '2D 1H-1H TOCSY' . . . 30363 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 DCY H H 1 8.231 0.00 . . . . . . A 1 DCY H1 . 30363 1 2 . 1 1 1 1 DCY N N 15 117.599 0.00 . . . . . . A 1 DCY N . 30363 1 3 . 1 1 1 1 DCY HA H 1 4.348 0.00 . . . . . . A 1 DCY HA . 30363 1 4 . 1 1 1 1 DCY HB2 H 1 2.979 0.00 . . . . . . A 1 DCY HB2 . 30363 1 5 . 1 1 1 1 DCY HB3 H 1 2.803 0.00 . . . . . . A 1 DCY HB3 . 30363 1 6 . 1 1 2 2 ASN H H 1 9.171 0.00 . . . . . . A 2 ASN H . 30363 1 7 . 1 1 2 2 ASN HA H 1 4.851 0.00 . . . . . . A 2 ASN HA . 30363 1 8 . 1 1 2 2 ASN HB2 H 1 2.884 0.00 . . . . . . A 2 ASN HB2 . 30363 1 9 . 1 1 2 2 ASN HB3 H 1 2.564 0.00 . . . . . . A 2 ASN HB3 . 30363 1 10 . 1 1 2 2 ASN HD21 H 1 7.598 0.04 . . . . . . A 2 ASN HD21 . 30363 1 11 . 1 1 2 2 ASN HD22 H 1 6.849 0.00 . . . . . . A 2 ASN HD22 . 30363 1 12 . 1 1 2 2 ASN ND2 N 15 112.514 0.05 . . . . . . A 2 ASN ND2 . 30363 1 13 . 1 1 3 3 DVA H H 1 8.022 0.00 . . . . . . A 3 DVA H . 30363 1 14 . 1 1 3 3 DVA N N 15 123.488 0.00 . . . . . . A 3 DVA N . 30363 1 15 . 1 1 3 3 DVA HA H 1 4.415 0.00 . . . . . . A 3 DVA HA . 30363 1 16 . 1 1 3 3 DVA HB H 1 2.183 0.00 . . . . . . A 3 DVA HB . 30363 1 17 . 1 1 3 3 DVA HG11 H 1 0.803 0.00 . . . . . . A 3 DVA HG11 . 30363 1 18 . 1 1 3 3 DVA HG21 H 1 0.990 0.00 . . . . . . A 3 DVA HG21 . 30363 1 19 . 1 1 4 4 DPR HA H 1 4.335 0.00 . . . . . . A 4 DPR HA . 30363 1 20 . 1 1 4 4 DPR HB2 H 1 1.773 0.00 . . . . . . A 4 DPR HB2 . 30363 1 21 . 1 1 4 4 DPR HB3 H 1 2.222 0.01 . . . . . . A 4 DPR HB3 . 30363 1 22 . 1 1 4 4 DPR HD2 H 1 3.776 0.00 . . . . . . A 4 DPR HD2 . 30363 1 23 . 1 1 4 4 DPR HD3 H 1 3.622 0.01 . . . . . . A 4 DPR HD3 . 30363 1 24 . 1 1 4 4 DPR HG2 H 1 1.902 0.01 . . . . . . A 4 DPR HG2 . 30363 1 25 . 1 1 4 4 DPR HG3 H 1 1.987 0.00 . . . . . . A 4 DPR HG3 . 30363 1 26 . 1 1 5 5 ASP H H 1 8.512 0.03 . . . . . . A 5 ASP H . 30363 1 27 . 1 1 5 5 ASP HA H 1 4.776 0.00 . . . . . . A 5 ASP HA . 30363 1 28 . 1 1 5 5 ASP HB2 H 1 2.803 0.00 . . . . . . A 5 ASP HB2 . 30363 1 29 . 1 1 5 5 ASP HB3 H 1 2.803 0.00 . . . . . . A 5 ASP HB3 . 30363 1 30 . 1 1 5 5 ASP N N 15 118.861 0.00 . . . . . . A 5 ASP N . 30363 1 31 . 1 1 6 6 VAL H H 1 7.377 0.00 . . . . . . A 6 VAL H . 30363 1 32 . 1 1 6 6 VAL HA H 1 4.533 0.00 . . . . . . A 6 VAL HA . 30363 1 33 . 1 1 6 6 VAL HB H 1 2.296 0.01 . . . . . . A 6 VAL HB . 30363 1 34 . 1 1 6 6 VAL HG11 H 1 0.865 0.00 . . . . . . A 6 VAL HG11 . 30363 1 35 . 1 1 6 6 VAL HG12 H 1 0.865 0.00 . . . . . . A 6 VAL HG12 . 30363 1 36 . 1 1 6 6 VAL HG13 H 1 0.865 0.00 . . . . . . A 6 VAL HG13 . 30363 1 37 . 1 1 6 6 VAL HG21 H 1 0.967 0.00 . . . . . . A 6 VAL HG21 . 30363 1 38 . 1 1 6 6 VAL HG22 H 1 0.967 0.00 . . . . . . A 6 VAL HG22 . 30363 1 39 . 1 1 6 6 VAL HG23 H 1 0.967 0.00 . . . . . . A 6 VAL HG23 . 30363 1 40 . 1 1 7 7 TYR H H 1 8.290 0.03 . . . . . . A 7 TYR H . 30363 1 41 . 1 1 7 7 TYR HA H 1 4.793 0.01 . . . . . . A 7 TYR HA . 30363 1 42 . 1 1 7 7 TYR HB2 H 1 2.877 0.00 . . . . . . A 7 TYR HB2 . 30363 1 43 . 1 1 7 7 TYR HB3 H 1 2.877 0.00 . . . . . . A 7 TYR HB3 . 30363 1 44 . 1 1 7 7 TYR HD1 H 1 6.986 0.01 . . . . . . A 7 TYR HD1 . 30363 1 45 . 1 1 7 7 TYR HD2 H 1 6.986 0.01 . . . . . . A 7 TYR HD2 . 30363 1 46 . 1 1 7 7 TYR HE1 H 1 6.786 0.00 . . . . . . A 7 TYR HE1 . 30363 1 47 . 1 1 7 7 TYR HE2 H 1 6.786 0.00 . . . . . . A 7 TYR HE2 . 30363 1 48 . 1 1 7 7 TYR N N 15 120.193 0.00 . . . . . . A 7 TYR N . 30363 1 49 . 1 1 8 8 CYS H H 1 8.990 0.02 . . . . . . A 8 CYS H . 30363 1 50 . 1 1 8 8 CYS HA H 1 5.025 0.00 . . . . . . A 8 CYS HA . 30363 1 51 . 1 1 8 8 CYS HB2 H 1 3.391 0.00 . . . . . . A 8 CYS HB2 . 30363 1 52 . 1 1 8 8 CYS HB3 H 1 3.201 0.00 . . . . . . A 8 CYS HB3 . 30363 1 53 . 1 1 8 8 CYS N N 15 124.680 0.00 . . . . . . A 8 CYS N . 30363 1 54 . 1 1 9 9 DPR HA H 1 4.415 0.00 . . . . . . A 9 DPR HA . 30363 1 55 . 1 1 9 9 DPR HB2 H 1 1.976 0.00 . . . . . . A 9 DPR HB2 . 30363 1 56 . 1 1 9 9 DPR HB3 H 1 2.386 0.00 . . . . . . A 9 DPR HB3 . 30363 1 57 . 1 1 9 9 DPR HD2 H 1 4.120 0.00 . . . . . . A 9 DPR HD2 . 30363 1 58 . 1 1 9 9 DPR HD3 H 1 3.923 0.00 . . . . . . A 9 DPR HD3 . 30363 1 59 . 1 1 9 9 DPR HG3 H 1 2.044 0.00 . . . . . . A 9 DPR HG3 . 30363 1 60 . 1 1 10 10 DSG H H 1 8.520 0.00 . . . . . . A 10 DSG H . 30363 1 61 . 1 1 10 10 DSG N N 15 111.903 0.00 . . . . . . A 10 DSG N . 30363 1 62 . 1 1 10 10 DSG HA H 1 4.777 0.00 . . . . . . A 10 DSG HA . 30363 1 63 . 1 1 10 10 DSG HB2 H 1 2.848 0.00 . . . . . . A 10 DSG HB2 . 30363 1 64 . 1 1 10 10 DSG HB3 H 1 2.780 0.00 . . . . . . A 10 DSG HB3 . 30363 1 65 . 1 1 10 10 DSG HD21 H 1 7.531 0.00 . . . . . . A 10 DSG HD21 . 30363 1 66 . 1 1 10 10 DSG HD22 H 1 6.828 0.00 . . . . . . A 10 DSG HD22 . 30363 1 67 . 1 1 10 10 DSG ND2 N 15 113.290 0.11 . . . . . . A 10 DSG ND2 . 30363 1 68 . 1 1 11 11 LYS H H 1 7.576 0.01 . . . . . . A 11 LYS H . 30363 1 69 . 1 1 11 11 LYS HA H 1 4.591 0.00 . . . . . . A 11 LYS HA . 30363 1 70 . 1 1 11 11 LYS HB2 H 1 1.697 0.00 . . . . . . A 11 LYS HB2 . 30363 1 71 . 1 1 11 11 LYS HB3 H 1 1.697 0.00 . . . . . . A 11 LYS HB3 . 30363 1 72 . 1 1 11 11 LYS HG2 H 1 1.300 0.00 . . . . . . A 11 LYS HG2 . 30363 1 73 . 1 1 11 11 LYS HG3 H 1 1.300 0.00 . . . . . . A 11 LYS HG3 . 30363 1 74 . 1 1 11 11 LYS N N 15 119.632 0.00 . . . . . . A 11 LYS N . 30363 1 75 . 1 1 12 12 TYR H H 1 8.561 0.03 . . . . . . A 12 TYR H . 30363 1 76 . 1 1 12 12 TYR HA H 1 3.772 0.00 . . . . . . A 12 TYR HA . 30363 1 77 . 1 1 12 12 TYR HB2 H 1 2.611 0.00 . . . . . . A 12 TYR HB2 . 30363 1 78 . 1 1 12 12 TYR HB3 H 1 2.408 0.00 . . . . . . A 12 TYR HB3 . 30363 1 79 . 1 1 12 12 TYR HD1 H 1 6.782 0.00 . . . . . . A 12 TYR HD1 . 30363 1 80 . 1 1 12 12 TYR HD2 H 1 6.523 0.00 . . . . . . A 12 TYR HD2 . 30363 1 81 . 1 1 12 12 TYR HE1 H 1 6.994 0.00 . . . . . . A 12 TYR HE1 . 30363 1 82 . 1 1 12 12 TYR HE2 H 1 6.605 0.00 . . . . . . A 12 TYR HE2 . 30363 1 83 . 1 1 12 12 TYR N N 15 122.506 0.00 . . . . . . A 12 TYR N . 30363 1 84 . 1 1 13 13 DVA H H 1 7.329 0.00 . . . . . . A 13 DVA H . 30363 1 85 . 1 1 13 13 DVA N N 15 126.923 0.00 . . . . . . A 13 DVA N . 30363 1 86 . 1 1 13 13 DVA HA H 1 4.207 0.00 . . . . . . A 13 DVA HA . 30363 1 87 . 1 1 13 13 DVA HB H 1 1.811 0.00 . . . . . . A 13 DVA HB . 30363 1 88 . 1 1 13 13 DVA HG11 H 1 0.420 0.00 . . . . . . A 13 DVA HG11 . 30363 1 89 . 1 1 14 14 DPR HA H 1 4.237 0.00 . . . . . . A 14 DPR HA . 30363 1 90 . 1 1 14 14 DPR HB2 H 1 1.700 0.00 . . . . . . A 14 DPR HB2 . 30363 1 91 . 1 1 14 14 DPR HB3 H 1 2.216 0.00 . . . . . . A 14 DPR HB3 . 30363 1 92 . 1 1 14 14 DPR HD2 H 1 3.676 0.00 . . . . . . A 14 DPR HD2 . 30363 1 93 . 1 1 14 14 DPR HD3 H 1 3.379 0.00 . . . . . . A 14 DPR HD3 . 30363 1 94 . 1 1 14 14 DPR HG2 H 1 1.822 0.01 . . . . . . A 14 DPR HG2 . 30363 1 95 . 1 1 14 14 DPR HG3 H 1 1.978 0.00 . . . . . . A 14 DPR HG3 . 30363 1 stop_ save_