data_30144 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30144 _Entry.Title ; NMR Solution Structure of Designed Peptide NC_cHh_DL_D1 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2016-07-19 _Entry.Accession_date 2016-07-19 _Entry.Last_release_date 2016-09-16 _Entry.Original_release_date 2016-09-16 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 P. Harvey P. J. . . 30144 2 D. Craik D. J. . . 30144 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'de novo protein' . 30144 'designed peptide' . 30144 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30144 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 46 30144 '15N chemical shifts' 21 30144 '1H chemical shifts' 179 30144 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 2 . . 2017-02-22 2016-07-19 update BMRB 'update entry citation' 30144 1 . . 2016-09-16 2016-07-19 original author 'original release' 30144 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 30138 'Designed Peptide NC_HEE_D1' 30144 BMRB 30140 'Designed Peptide NC_EHE_D1' 30144 BMRB 30141 'Designed Peptide NC_EEH_D2' 30144 BMRB 30142 'Designed Peptide NC_EEH_D1' 30144 BMRB 30143 'Designed Peptide NC_cHH_D1' 30144 BMRB 30145 'Designed Peptide NC_cHHH_D1' 30144 BMRB 30146 'Designed Peptide NC_cEE_D1' 30144 PDB 5KX0 'BMRB Entry Tracking System' 30144 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30144 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1038/nature19791 _Citation.PubMed_ID 27626386 _Citation.Full_citation . _Citation.Title ; Accurate de novo design of hyperstable constrained peptides. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Nature _Citation.Journal_name_full . _Citation.Journal_volume 538 _Citation.Journal_issue 7625 _Citation.Journal_ASTM NATUAS _Citation.Journal_ISSN 1476-4687 _Citation.Journal_CSD . _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 329 _Citation.Page_last 335 _Citation.Year 2016 _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 G. Bhardwaj G. . . . 30144 1 2 V. Mulligan V. K. . . 30144 1 3 C. Bahl C. D. . . 30144 1 4 J. Gilmore J. M. . . 30144 1 5 P. Harvey P. J. . . 30144 1 6 O. Cheneval O. . . . 30144 1 7 G. Buchko G. W. . . 30144 1 8 S. Pulavarti S. V. . . 30144 1 9 Q. Kaas Q. . . . 30144 1 10 A. Eletsky A. . . . 30144 1 11 P. Huang P. S. . . 30144 1 12 W. Johnsen W. A. . . 30144 1 13 P. Greisen P. J. . . 30144 1 14 G. Rocklin G. J. . . 30144 1 15 Y. Song Y. . . . 30144 1 16 T. Linsky T. W. . . 30144 1 17 A. Watkins A. . . . 30144 1 18 S. Rettie S. A. . . 30144 1 19 X. Xu X. . . . 30144 1 20 L. Carter L. P. . . 30144 1 21 R. Bonneau R. . . . 30144 1 22 J. Olson J. M. . . 30144 1 23 E. Coutsias E. . . . 30144 1 24 C. Correnti C. E. . . 30144 1 25 T. Szyperski T. . . . 30144 1 26 D. Craik D. J. . . 30144 1 27 D. Baker D. . . . 30144 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30144 _Assembly.ID 1 _Assembly.Name 'Designed peptide NC_cHh_DL_D1' _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 . . . . . . 30144 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30144 _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 ; NPELQRKCKELXTRXXXXXX XXXXSD ; _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 26 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3166.503 _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 . ASN . 30144 1 2 . PRO . 30144 1 3 . GLU . 30144 1 4 . LEU . 30144 1 5 . GLN . 30144 1 6 . ARG . 30144 1 7 . LYS . 30144 1 8 . CYS . 30144 1 9 . LYS . 30144 1 10 . GLU . 30144 1 11 . LEU . 30144 1 12 . DAS . 30144 1 13 . THR . 30144 1 14 . ARG . 30144 1 15 . DPR . 30144 1 16 . DGL . 30144 1 17 . DAL . 30144 1 18 . DGL . 30144 1 19 . DAR . 30144 1 20 . DLY . 30144 1 21 . DCY . 30144 1 22 . DAR . 30144 1 23 . DGL . 30144 1 24 . DGL . 30144 1 25 . SER . 30144 1 26 . ASP . 30144 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 . ASN 1 1 30144 1 . PRO 2 2 30144 1 . GLU 3 3 30144 1 . LEU 4 4 30144 1 . GLN 5 5 30144 1 . ARG 6 6 30144 1 . LYS 7 7 30144 1 . CYS 8 8 30144 1 . LYS 9 9 30144 1 . GLU 10 10 30144 1 . LEU 11 11 30144 1 . DAS 12 12 30144 1 . THR 13 13 30144 1 . ARG 14 14 30144 1 . DPR 15 15 30144 1 . DGL 16 16 30144 1 . DAL 17 17 30144 1 . DGL 18 18 30144 1 . DAR 19 19 30144 1 . DLY 20 20 30144 1 . DCY 21 21 30144 1 . DAR 22 22 30144 1 . DGL 23 23 30144 1 . DGL 24 24 30144 1 . SER 25 25 30144 1 . ASP 26 26 30144 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 30144 _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 . 32630 'no natural source' . 'synthetic construct' . . . . . . . . . . . . . . . . . . . . 30144 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 30144 _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' . . . . . . . . . . . . . . . . 30144 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_DAL _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DAL _Chem_comp.Entry_ID 30144 _Chem_comp.ID DAL _Chem_comp.Provenance PDB _Chem_comp.Name D-ALANINE _Chem_comp.Type 'D-PEPTIDE LINKING' _Chem_comp.BMRB_code DAL _Chem_comp.PDB_code DAL _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 A _Chem_comp.Three_letter_code DAL _Chem_comp.Number_atoms_all 13 _Chem_comp.Number_atoms_nh 6 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(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' _Chem_comp.Formula_weight 89.093 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag 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 CC(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 30144 DAL C[C@@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 30144 DAL C[C@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30144 DAL C[CH](N)C(O)=O SMILES CACTVS 3.341 30144 DAL InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1 InChI InChI 1.03 30144 DAL O=C(O)C(N)C SMILES ACDLabs 10.04 30144 DAL QNAYBMKLOCPYGJ-UWTATZPHSA-N InChIKey InChI 1.03 30144 DAL 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-aminopropanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 30144 DAL D-alanine 'SYSTEMATIC NAME' ACDLabs 10.04 30144 DAL 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 . . . . 17.005 . 31.325 . 27.552 . -1.564 -0.992 0.101 1 . 30144 DAL CA CA CA CA . C . . R 0 . . . 1 no no . . . . 17.495 . 30.650 . 26.346 . -0.724 0.176 0.402 2 . 30144 DAL CB CB CB CB . C . . N 0 . . . 1 no no . . . . 16.859 . 31.287 . 25.124 . -1.205 1.374 -0.420 3 . 30144 DAL C C C C . C . . N 0 . . . 1 no no . . . . 17.165 . 29.151 . 26.377 . 0.709 -0.132 0.051 4 . 30144 DAL O O O O . O . . N 0 . . . 1 no no . . . . 16.244 . 28.758 . 27.139 . 1.001 -1.213 -0.403 5 . 30144 DAL OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 17.840 . 28.394 . 25.631 . 1.660 0.795 0.243 6 . 30144 DAL H H H H . H . . N 0 . . . 1 no no . . . . 16.893 . 30.656 . 28.287 . -1.281 -1.723 0.736 7 . 30144 DAL H2 H2 H2 HN2 . H . . N 0 . . . 1 no yes . . . . 17.663 . 32.023 . 27.834 . -2.509 -0.741 0.351 8 . 30144 DAL HA HA HA HA . H . . N 0 . . . 1 no no . . . . 18.589 . 30.759 . 26.304 . -0.796 0.411 1.464 9 . 30144 DAL HB1 HB1 HB1 1HB . H . . N 0 . . . 1 no no . . . . 16.705 . 32.361 . 25.308 . -1.133 1.139 -1.481 10 . 30144 DAL HB2 HB2 HB2 2HB . H . . N 0 . . . 1 no no . . . . 17.521 . 31.155 . 24.255 . -2.241 1.597 -0.166 11 . 30144 DAL HB3 HB3 HB3 3HB . H . . N 0 . . . 1 no no . . . . 15.890 . 30.807 . 24.923 . -0.582 2.240 -0.197 12 . 30144 DAL HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 17.544 . 27.498 . 25.738 . 2.580 0.598 0.018 13 . 30144 DAL 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 . 30144 DAL 2 . SING N H no N 2 . 30144 DAL 3 . SING N H2 no N 3 . 30144 DAL 4 . SING CA CB no N 4 . 30144 DAL 5 . SING CA C no N 5 . 30144 DAL 6 . SING CA HA no N 6 . 30144 DAL 7 . SING CB HB1 no N 7 . 30144 DAL 8 . SING CB HB2 no N 8 . 30144 DAL 9 . SING CB HB3 no N 9 . 30144 DAL 10 . DOUB C O no N 10 . 30144 DAL 11 . SING C OXT no N 11 . 30144 DAL 12 . SING OXT HXT no N 12 . 30144 DAL stop_ save_ save_chem_comp_DAR _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DAR _Chem_comp.Entry_ID 30144 _Chem_comp.ID DAR _Chem_comp.Provenance PDB _Chem_comp.Name D-ARGININE _Chem_comp.Type 'D-PEPTIDE LINKING' _Chem_comp.BMRB_code DAR _Chem_comp.PDB_code DAR _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 R _Chem_comp.Three_letter_code DAR _Chem_comp.Number_atoms_all 27 _Chem_comp.Number_atoms_nh 12 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/p+1/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 1 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C6 H15 N4 O2' _Chem_comp.Formula_weight 175.209 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag yes _Chem_comp.Model_coordinates_db_code 1CZQ _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID C(CC(C(=O)O)N)CNC(=[NH2+])N SMILES 'OpenEye OEToolkits' 1.5.0 30144 DAR C(C[C@H](C(=O)O)N)CNC(=[NH2+])N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30144 DAR InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/p+1/t4-/m1/s1 InChI InChI 1.03 30144 DAR N[C@H](CCCNC(N)=[NH2+])C(O)=O SMILES_CANONICAL CACTVS 3.341 30144 DAR N[CH](CCCNC(N)=[NH2+])C(O)=O SMILES CACTVS 3.341 30144 DAR O=C(O)C(N)CCCN\C(=[NH2+])N SMILES ACDLabs 10.04 30144 DAR ODKSFYDXXFIFQN-SCSAIBSYSA-O InChIKey InChI 1.03 30144 DAR 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 [amino-[[(4R)-4-amino-5-hydroxy-5-oxo-pentyl]amino]methylidene]azanium 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 30144 DAR amino{[(4R)-4-amino-4-carboxybutyl]amino}methaniminium 'SYSTEMATIC NAME' ACDLabs 10.04 30144 DAR 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 . . . . 17.418 . -6.202 . 32.216 . -2.318 1.786 -0.308 1 . 30144 DAR CA CA CA CA . C . . R 0 . . . 1 no no . . . . 18.673 . -6.893 . 32.489 . -2.260 0.486 0.373 2 . 30144 DAR CB CB CB CB . C . . N 0 . . . 1 no no . . . . 18.480 . -8.408 . 32.369 . -1.023 -0.282 -0.099 3 . 30144 DAR CG CG CG CG . C . . N 0 . . . 1 no no . . . . 18.169 . -8.847 . 30.969 . 0.238 0.463 0.342 4 . 30144 DAR CD CD CD CD . C . . N 0 . . . 1 no no . . . . 19.397 . -8.762 . 30.070 . 1.475 -0.305 -0.130 5 . 30144 DAR NE NE NE NE . N . . N 0 . . . 1 no no . . . . 19.715 . -7.408 . 29.607 . 2.683 0.409 0.292 6 . 30144 DAR CZ CZ CZ CZ . C . . N 0 . . . 1 no no . . . . 20.121 . -7.134 . 28.370 . 3.917 -0.093 -0.019 7 . 30144 DAR NH1 NH1 NH1 NH1 . N . . N 0 . . . 1 no no . . . . 20.248 . -8.118 . 27.481 . 4.020 -1.229 -0.705 8 . 30144 DAR NH2 NH2 NH2 NH2 . N . . N 1 . . . 1 no no . . . . 20.409 . -5.891 . 28.015 . 5.015 0.556 0.365 9 . 30144 DAR C C C C . C . . N 0 . . . 1 no no . . . . 19.313 . -6.582 . 33.833 . -3.499 -0.308 0.047 10 . 30144 DAR O O O O . O . . N 0 . . . 1 no no . . . . 19.994 . -7.423 . 34.421 . -3.870 -1.327 0.838 11 . 30144 DAR OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 19.100 . -5.379 . 34.342 . -4.157 -0.028 -0.926 12 . 30144 DAR H H H H . H . . N 0 . . . 1 no no . . . . 17.546 . -5.193 . 32.295 . -2.371 1.593 -1.297 13 . 30144 DAR H2 H2 H2 HN2 . H . . N 0 . . . 1 no yes . . . . 16.660 . -6.537 . 32.811 . -3.196 2.210 -0.048 14 . 30144 DAR HA HA HA HA . H . . N 0 . . . 1 no no . . . . 19.378 . -6.505 . 31.717 . -2.201 0.642 1.450 15 . 30144 DAR HB2 HB2 HB2 1HB . H . . N 0 . . . 1 no no . . . . 19.363 . -8.955 . 32.771 . -1.027 -1.281 0.338 16 . 30144 DAR HB3 HB3 HB3 2HB . H . . N 0 . . . 1 no no . . . . 17.702 . -8.768 . 33.082 . -1.037 -0.361 -1.186 17 . 30144 DAR HG2 HG2 HG2 1HG . H . . N 0 . . . 1 no no . . . . 17.721 . -9.868 . 30.951 . 0.242 1.462 -0.095 18 . 30144 DAR HG3 HG3 HG3 2HG . H . . N 0 . . . 1 no no . . . . 17.311 . -8.275 . 30.543 . 0.253 0.542 1.429 19 . 30144 DAR HD2 HD2 HD2 1HD . H . . N 0 . . . 1 no no . . . . 20.280 . -9.218 . 30.574 . 1.471 -1.303 0.307 20 . 30144 DAR HD3 HD3 HD3 2HD . H . . N 0 . . . 1 no no . . . . 19.293 . -9.455 . 29.202 . 1.461 -0.383 -1.217 21 . 30144 DAR HE HE HE HNE . H . . N 0 . . . 1 no no . . . . 20.411 . -7.025 . 30.246 . 2.608 1.236 0.793 22 . 30144 DAR HH11 HH11 HH11 1HH1 . H . . N 0 . . . 0 no no . . . . 20.559 . -7.907 . 26.532 . 3.221 -1.701 -0.985 23 . 30144 DAR HH12 HH12 HH12 2HH1 . H . . N 0 . . . 0 no no . . . . 19.362 . -8.621 . 27.426 . 4.896 -1.584 -0.926 24 . 30144 DAR HH21 HH21 HH21 1HH2 . H . . N 0 . . . 0 no no . . . . 20.311 . -5.137 . 28.695 . 5.890 0.200 0.145 25 . 30144 DAR HH22 HH22 HH22 2HH2 . H . . N 0 . . . 0 no no . . . . 20.720 . -5.680 . 27.066 . 4.940 1.384 0.865 26 . 30144 DAR HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 19.499 . -5.184 . 35.181 . . . . 27 . 30144 DAR 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 . 30144 DAR 2 . SING N H no N 2 . 30144 DAR 3 . SING N H2 no N 3 . 30144 DAR 4 . SING CA CB no N 4 . 30144 DAR 5 . SING CA C no N 5 . 30144 DAR 6 . SING CA HA no N 6 . 30144 DAR 7 . SING CB CG no N 7 . 30144 DAR 8 . SING CB HB2 no N 8 . 30144 DAR 9 . SING CB HB3 no N 9 . 30144 DAR 10 . SING CG CD no N 10 . 30144 DAR 11 . SING CG HG2 no N 11 . 30144 DAR 12 . SING CG HG3 no N 12 . 30144 DAR 13 . SING CD NE no N 13 . 30144 DAR 14 . SING CD HD2 no N 14 . 30144 DAR 15 . SING CD HD3 no N 15 . 30144 DAR 16 . SING NE CZ no N 16 . 30144 DAR 17 . SING NE HE no N 17 . 30144 DAR 18 . SING CZ NH1 no N 18 . 30144 DAR 19 . DOUB CZ NH2 no N 19 . 30144 DAR 20 . SING NH1 HH11 no N 20 . 30144 DAR 21 . SING NH1 HH12 no N 21 . 30144 DAR 22 . SING NH2 HH21 no N 22 . 30144 DAR 23 . SING NH2 HH22 no N 23 . 30144 DAR 24 . DOUB C O no N 24 . 30144 DAR 25 . SING C OXT no N 25 . 30144 DAR 26 . SING OXT HXT no N 26 . 30144 DAR stop_ save_ save_chem_comp_DAS _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DAS _Chem_comp.Entry_ID 30144 _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.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 30144 DAS C([C@H](C(=O)O)N)C(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30144 DAS CKLJMWTZIZZHCS-UWTATZPHSA-N InChIKey InChI 1.03 30144 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 30144 DAS N[C@H](CC(O)=O)C(O)=O SMILES_CANONICAL CACTVS 3.341 30144 DAS N[CH](CC(O)=O)C(O)=O SMILES CACTVS 3.341 30144 DAS O=C(O)CC(N)C(=O)O SMILES ACDLabs 10.04 30144 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 30144 DAS 'D-aspartic acid' 'SYSTEMATIC NAME' ACDLabs 10.04 30144 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 . 30144 DAS CA CA CA CA . C . . R 0 . . . 1 no no . . . . 18.873 . 59.859 . 30.954 . 0.266 0.365 -0.472 2 . 30144 DAS C C C C . C . . N 0 . . . 1 no no . . . . 19.982 . 60.297 . 29.948 . -0.163 0.007 -1.872 3 . 30144 DAS O O O O . O . . N 0 . . . 1 no no . . . . 19.687 . 60.632 . 28.810 . 0.320 -0.951 -2.425 4 . 30144 DAS CB CB CB CB . C . . N 0 . . . 1 no no . . . . 18.788 . 60.798 . 32.128 . -0.634 -0.350 0.535 5 . 30144 DAS CG CG CG CG . C . . N 0 . . . 1 no no . . . . 18.684 . 62.225 . 31.716 . -0.205 0.007 1.935 6 . 30144 DAS OD1 OD1 OD1 OD1 . O . . N 0 . . . 1 no no . . . . 17.604 . 62.665 . 31.218 . 0.725 0.757 2.108 7 . 30144 DAS OD2 OD2 OD2 OD2 . O . . N 0 . . . 1 no no . . . . 19.688 . 62.908 . 31.932 . -0.857 -0.507 2.989 8 . 30144 DAS OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 21.246 . 60.177 . 30.330 . -1.082 0.754 -2.503 9 . 30144 DAS H H H H . H . . N 0 . . . 1 no no . . . . 16.857 . 59.460 . 30.922 . 2.199 0.359 -1.012 10 . 30144 DAS H2 H2 H2 HN2 . H . . N 0 . . . 1 no yes . . . . 17.633 . 59.124 . 29.458 . 1.687 -1.051 -0.405 11 . 30144 DAS HA HA HA HA . H . . N 0 . . . 1 no no . . . . 19.145 . 58.856 . 31.359 . 0.185 1.442 -0.331 12 . 30144 DAS HB2 HB2 HB2 1HB . H . . N 0 . . . 1 no no . . . . 17.949 . 60.515 . 32.806 . -1.668 -0.040 0.382 13 . 30144 DAS HB3 HB3 HB3 2HB . H . . N 0 . . . 1 no no . . . . 19.644 . 60.644 . 32.825 . -0.553 -1.428 0.395 14 . 30144 DAS HD2 HD2 HD2 HD2 . H . . N 0 . . . 1 no no . . . . 19.621 . 63.818 . 31.669 . -0.582 -0.277 3.887 15 . 30144 DAS HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 21.921 . 60.443 . 29.717 . -1.358 0.524 -3.401 16 . 30144 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 . 30144 DAS 2 . SING N H no N 2 . 30144 DAS 3 . SING N H2 no N 3 . 30144 DAS 4 . SING CA C no N 4 . 30144 DAS 5 . SING CA CB no N 5 . 30144 DAS 6 . SING CA HA no N 6 . 30144 DAS 7 . DOUB C O no N 7 . 30144 DAS 8 . SING C OXT no N 8 . 30144 DAS 9 . SING CB CG no N 9 . 30144 DAS 10 . SING CB HB2 no N 10 . 30144 DAS 11 . SING CB HB3 no N 11 . 30144 DAS 12 . DOUB CG OD1 no N 12 . 30144 DAS 13 . SING CG OD2 no N 13 . 30144 DAS 14 . SING OD2 HD2 no N 14 . 30144 DAS 15 . SING OXT HXT no N 15 . 30144 DAS stop_ save_ save_chem_comp_DCY _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DCY _Chem_comp.Entry_ID 30144 _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.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 30144 DCY C([C@H](C(=O)O)N)S SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30144 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 30144 DCY N[C@H](CS)C(O)=O SMILES_CANONICAL CACTVS 3.341 30144 DCY N[CH](CS)C(O)=O SMILES CACTVS 3.341 30144 DCY O=C(O)C(N)CS SMILES ACDLabs 10.04 30144 DCY XUJNEKJLAYXESH-UWTATZPHSA-N InChIKey InChI 1.03 30144 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 30144 DCY D-cysteine 'SYSTEMATIC NAME' ACDLabs 10.04 30144 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 . 30144 DCY CA CA CA CA . C . . S 0 . . . 1 no no . . . . 9.835 . -9.750 . 23.203 . 0.145 0.444 -0.175 2 . 30144 DCY C C C C . C . . N 0 . . . 1 no no . . . . 9.754 . -9.262 . 24.656 . -0.113 -0.000 -1.591 3 . 30144 DCY O O O O . O . . N 0 . . . 1 no no . . . . 9.179 . -8.183 . 24.900 . 0.649 -0.765 -2.133 4 . 30144 DCY CB CB CB CB . C . . N 0 . . . 1 no no . . . . 10.742 . -8.821 . 22.398 . -0.537 -0.521 0.795 5 . 30144 DCY SG SG SG SG . S . . N 0 . . . 1 no no . . . . 12.422 . -8.587 . 23.046 . -0.226 0.014 2.500 6 . 30144 DCY OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 10.282 . -9.969 . 25.533 . -1.190 0.452 -2.251 7 . 30144 DCY H H H H . H . . N 0 . . . 1 no no . . . . 10.433 . -11.463 . 22.173 . 2.010 1.018 -0.644 8 . 30144 DCY H2 H2 H2 HN2 . H . . N 0 . . . 1 no yes . . . . 9.845 . -11.781 . 23.723 . 1.917 -0.491 -0.065 9 . 30144 DCY HA HA HA HA . H . . N 0 . . . 1 no no . . . . 8.805 . -9.745 . 22.774 . -0.255 1.447 -0.030 10 . 30144 DCY HB2 HB2 HB2 1HB . H . . N 0 . . . 1 no no . . . . 10.790 . -9.164 . 21.338 . -1.610 -0.527 0.606 11 . 30144 DCY HB3 HB3 HB3 2HB . H . . N 0 . . . 1 no no . . . . 10.246 . -7.830 . 22.265 . -0.137 -1.525 0.651 12 . 30144 DCY HG HG HG HG . H . . N 0 . . . 1 no no . . . . 12.986 . -8.009 . 22.545 . -0.893 -0.942 3.171 13 . 30144 DCY HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 10.231 . -9.667 . 26.432 . -1.356 0.166 -3.160 14 . 30144 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 . 30144 DCY 2 . SING N H no N 2 . 30144 DCY 3 . SING N H2 no N 3 . 30144 DCY 4 . SING CA C no N 4 . 30144 DCY 5 . SING CA CB no N 5 . 30144 DCY 6 . SING CA HA no N 6 . 30144 DCY 7 . DOUB C O no N 7 . 30144 DCY 8 . SING C OXT no N 8 . 30144 DCY 9 . SING CB SG no N 9 . 30144 DCY 10 . SING CB HB2 no N 10 . 30144 DCY 11 . SING CB HB3 no N 11 . 30144 DCY 12 . SING SG HG no N 12 . 30144 DCY 13 . SING OXT HXT no N 13 . 30144 DCY stop_ save_ save_chem_comp_DGL _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DGL _Chem_comp.Entry_ID 30144 _Chem_comp.ID DGL _Chem_comp.Provenance PDB _Chem_comp.Name 'D-GLUTAMIC ACID' _Chem_comp.Type 'D-PEPTIDE LINKING' _Chem_comp.BMRB_code DGL _Chem_comp.PDB_code DGL _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 E _Chem_comp.Three_letter_code DGL _Chem_comp.Number_atoms_all 19 _Chem_comp.Number_atoms_nh 10 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m1/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C5 H9 N O4' _Chem_comp.Formula_weight 147.129 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1CZQ _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID C(CC(=O)O)C(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.7.0 30144 DGL C(CC(=O)O)[C@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 30144 DGL InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m1/s1 InChI InChI 1.03 30144 DGL N[C@H](CCC(O)=O)C(O)=O SMILES_CANONICAL CACTVS 3.370 30144 DGL N[CH](CCC(O)=O)C(O)=O SMILES CACTVS 3.370 30144 DGL O=C(O)C(N)CCC(=O)O SMILES ACDLabs 12.01 30144 DGL WHUUTDBJXJRKMK-GSVOUGTGSA-N InChIKey InChI 1.03 30144 DGL 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-azanylpentanedioic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.0 30144 DGL 'D-glutamic acid' 'SYSTEMATIC NAME' ACDLabs 12.01 30144 DGL 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 . . . . 15.813 . -4.736 . 28.474 . -1.198 1.861 -0.122 1 . 30144 DGL CA CA CA CA . C . . R 0 . . . 1 no no . . . . 14.782 . -5.702 . 28.834 . -1.130 0.510 0.451 2 . 30144 DGL C C C C . C . . N 0 . . . 1 no no . . . . 14.875 . -6.180 . 30.276 . -2.352 -0.272 0.040 3 . 30144 DGL O O O O . O . . N 0 . . . 1 no no . . . . 14.832 . -7.381 . 30.553 . -2.999 0.079 -0.918 4 . 30144 DGL CB CB CB CB . C . . N 0 . . . 1 no no . . . . 13.397 . -5.090 . 28.574 . 0.125 -0.199 -0.062 5 . 30144 DGL CG CG CG CG . C . . N 0 . . . 1 no no . . . . 13.060 . -4.844 . 27.093 . 1.368 0.525 0.460 6 . 30144 DGL CD CD CD CD . C . . N 0 . . . 1 no no . . . . 13.663 . -3.568 . 26.500 . 2.605 -0.173 -0.045 7 . 30144 DGL OE1 OE1 OE1 OE1 . O . . N 0 . . . 1 no no . . . . 14.422 . -2.859 . 27.182 . 2.502 -1.149 -0.750 8 . 30144 DGL OE2 OE2 OE2 OE2 . O . . N 0 . . . 1 no no . . . . 13.367 . -3.264 . 25.323 . 3.820 0.290 0.289 9 . 30144 DGL OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 15.022 . -5.237 . 31.196 . -2.720 -1.357 0.738 10 . 30144 DGL H H H H . H . . N 0 . . . 1 no no . . . . 15.696 . -4.464 . 27.519 . -1.236 1.826 -1.129 11 . 30144 DGL H2 H2 H2 HN2 . H . . N 0 . . . 1 no yes . . . . 15.735 . -3.931 . 29.062 . -1.984 2.373 0.252 12 . 30144 DGL HA HA HA HA . H . . N 0 . . . 1 no no . . . . 14.940 . -6.589 . 28.203 . -1.091 0.577 1.538 13 . 30144 DGL HB2 HB2 HB2 HB1 . H . . N 0 . . . 1 no no . . . . 12.645 . -5.785 . 28.976 . 0.130 -1.230 0.291 14 . 30144 DGL HB3 HB3 HB3 HB2 . H . . N 0 . . . 1 no no . . . . 13.359 . -4.119 . 29.090 . 0.129 -0.188 -1.152 15 . 30144 DGL HG2 HG2 HG2 HG1 . H . . N 0 . . . 1 no no . . . . 13.446 . -5.697 . 26.516 . 1.363 1.556 0.107 16 . 30144 DGL HG3 HG3 HG3 HG2 . H . . N 0 . . . 1 no no . . . . 11.966 . -4.769 . 27.006 . 1.364 0.514 1.550 17 . 30144 DGL HE2 HE2 HE2 HE2 . H . . N 0 . . . 1 no no . . . . 13.804 . -2.455 . 25.085 . 4.583 -0.191 -0.059 18 . 30144 DGL HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 15.084 . -5.639 . 32.055 . -3.510 -1.826 0.436 19 . 30144 DGL 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 . 30144 DGL 2 . SING N H no N 2 . 30144 DGL 3 . SING N H2 no N 3 . 30144 DGL 4 . SING CA C no N 4 . 30144 DGL 5 . SING CA CB no N 5 . 30144 DGL 6 . SING CA HA no N 6 . 30144 DGL 7 . DOUB C O no N 7 . 30144 DGL 8 . SING C OXT no N 8 . 30144 DGL 9 . SING CB CG no N 9 . 30144 DGL 10 . SING CB HB2 no N 10 . 30144 DGL 11 . SING CB HB3 no N 11 . 30144 DGL 12 . SING CG CD no N 12 . 30144 DGL 13 . SING CG HG2 no N 13 . 30144 DGL 14 . SING CG HG3 no N 14 . 30144 DGL 15 . DOUB CD OE1 no N 15 . 30144 DGL 16 . SING CD OE2 no N 16 . 30144 DGL 17 . SING OE2 HE2 no N 17 . 30144 DGL 18 . SING OXT HXT no N 18 . 30144 DGL stop_ save_ save_chem_comp_DLY _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DLY _Chem_comp.Entry_ID 30144 _Chem_comp.ID DLY _Chem_comp.Provenance PDB _Chem_comp.Name D-LYSINE _Chem_comp.Type 'D-PEPTIDE LINKING' _Chem_comp.BMRB_code DLY _Chem_comp.PDB_code DLY _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code K _Chem_comp.Three_letter_code DLY _Chem_comp.Number_atoms_all 24 _Chem_comp.Number_atoms_nh 10 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m1/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C6 H14 N2 O2' _Chem_comp.Formula_weight 146.188 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1C4B _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID C(CCN)CC(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 30144 DLY C(CCN)C[C@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30144 DLY InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m1/s1 InChI InChI 1.03 30144 DLY KDXKERNSBIXSRK-RXMQYKEDSA-N InChIKey InChI 1.03 30144 DLY NCCCC[C@@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 30144 DLY NCCCC[CH](N)C(O)=O SMILES CACTVS 3.341 30144 DLY O=C(O)C(N)CCCCN SMILES ACDLabs 10.04 30144 DLY stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2R)-2,6-diaminohexanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 30144 DLY D-lysine 'SYSTEMATIC NAME' ACDLabs 10.04 30144 DLY stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 no no . . . . 1.958 . -1.185 . 0.419 . 1.770 0.232 -1.331 1 . 30144 DLY CA CA CA CA . C . . R 0 . . . 1 no no . . . . 2.544 . 0.113 . 0.712 . 0.326 0.498 -1.348 2 . 30144 DLY C C C C . C . . N 0 . . . 1 no no . . . . 1.902 . 1.172 . -0.185 . -0.271 -0.054 -2.616 3 . 30144 DLY O O O O . O . . N 0 . . . 1 no no . . . . 0.678 . 1.242 . -0.292 . 0.220 -1.024 -3.143 4 . 30144 DLY CB CB CB CB . C . . N 0 . . . 1 no no . . . . 2.435 . 0.424 . 2.206 . -0.329 -0.173 -0.140 5 . 30144 DLY CG CG CG CG . C . . N 0 . . . 1 no no . . . . 2.618 . -0.842 . 3.046 . 0.277 0.387 1.147 6 . 30144 DLY CD CD CD CD . C . . N 0 . . . 1 no no . . . . 1.297 . -1.601 . 3.190 . -0.378 -0.283 2.355 7 . 30144 DLY CE CE CE CE . C . . N 0 . . . 1 no no . . . . 1.544 . -3.098 . 3.389 . 0.228 0.277 3.642 8 . 30144 DLY NZ NZ NZ NZ . N . . N 0 . . . 1 no no . . . . 1.361 . -3.467 . 4.810 . -0.401 -0.367 4.802 9 . 30144 DLY OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 2.756 . 1.971 . -0.809 . -1.350 0.530 -3.160 10 . 30144 DLY H H H H . H . . N 0 . . . 1 no no . . . . 0.978 . -1.170 . 0.222 . 2.143 0.602 -2.193 11 . 30144 DLY H2 H2 H2 HN2 . H . . N 0 . . . 1 no yes . . . . 2.024 . -1.424 . -0.570 . 1.882 -0.769 -1.373 12 . 30144 DLY HA HA HA HA . H . . N 0 . . . 1 no no . . . . 3.606 . 0.053 . 0.471 . 0.153 1.573 -1.304 13 . 30144 DLY HB2 HB2 HB2 1HB . H . . N 0 . . . 1 no no . . . . 1.462 . 0.868 . 2.419 . -0.157 -1.248 -0.184 14 . 30144 DLY HB3 HB3 HB3 2HB . H . . N 0 . . . 1 no no . . . . 3.189 . 1.161 . 2.484 . -1.401 0.023 -0.152 15 . 30144 DLY HG2 HG2 HG2 1HG . H . . N 0 . . . 1 no no . . . . 2.999 . -0.577 . 4.031 . 0.104 1.463 1.191 16 . 30144 DLY HG3 HG3 HG3 2HG . H . . N 0 . . . 1 no no . . . . 3.363 . -1.486 . 2.579 . 1.349 0.191 1.159 17 . 30144 DLY HD2 HD2 HD2 1HD . H . . N 0 . . . 1 no no . . . . 0.685 . -1.444 . 2.301 . -0.206 -1.359 2.311 18 . 30144 DLY HD3 HD3 HD3 2HD . H . . N 0 . . . 1 no no . . . . 0.737 . -1.204 . 4.036 . -1.450 -0.087 2.343 19 . 30144 DLY HE2 HE2 HE2 1HE . H . . N 0 . . . 1 no no . . . . 2.554 . -3.352 . 3.067 . 0.055 1.352 3.686 20 . 30144 DLY HE3 HE3 HE3 2HE . H . . N 0 . . . 1 no no . . . . 0.857 . -3.671 . 2.766 . 1.300 0.080 3.655 21 . 30144 DLY HZ1 HZ1 HZ1 1HZ . H . . N 0 . . . 1 no no . . . . 0.413 . -3.297 . 5.129 . 0.027 0.031 5.624 22 . 30144 DLY HZ2 HZ2 HZ2 2HZ . H . . N 0 . . . 1 no no . . . . 1.976 . -2.941 . 5.422 . -1.367 -0.074 4.808 23 . 30144 DLY HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 2.357 . 2.628 . -1.366 . -1.734 0.175 -3.974 24 . 30144 DLY stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CA no N 1 . 30144 DLY 2 . SING N H no N 2 . 30144 DLY 3 . SING N H2 no N 3 . 30144 DLY 4 . SING CA C no N 4 . 30144 DLY 5 . SING CA CB no N 5 . 30144 DLY 6 . SING CA HA no N 6 . 30144 DLY 7 . DOUB C O no N 7 . 30144 DLY 8 . SING C OXT no N 8 . 30144 DLY 9 . SING CB CG no N 9 . 30144 DLY 10 . SING CB HB2 no N 10 . 30144 DLY 11 . SING CB HB3 no N 11 . 30144 DLY 12 . SING CG CD no N 12 . 30144 DLY 13 . SING CG HG2 no N 13 . 30144 DLY 14 . SING CG HG3 no N 14 . 30144 DLY 15 . SING CD CE no N 15 . 30144 DLY 16 . SING CD HD2 no N 16 . 30144 DLY 17 . SING CD HD3 no N 17 . 30144 DLY 18 . SING CE NZ no N 18 . 30144 DLY 19 . SING CE HE2 no N 19 . 30144 DLY 20 . SING CE HE3 no N 20 . 30144 DLY 21 . SING NZ HZ1 no N 21 . 30144 DLY 22 . SING NZ HZ2 no N 22 . 30144 DLY 23 . SING OXT HXT no N 23 . 30144 DLY stop_ save_ save_chem_comp_DPR _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DPR _Chem_comp.Entry_ID 30144 _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.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 30144 DPR C1C[C@@H](NC1)C(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 30144 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 30144 DPR O=C(O)C1NCCC1 SMILES ACDLabs 12.01 30144 DPR OC(=O)[C@H]1CCCN1 SMILES_CANONICAL CACTVS 3.370 30144 DPR OC(=O)[CH]1CCCN1 SMILES CACTVS 3.370 30144 DPR ONIBWKKTOPOVIA-SCSAIBSYSA-N InChIKey InChI 1.03 30144 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 30144 DPR D-proline 'SYSTEMATIC NAME' ACDLabs 12.01 30144 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 . 30144 DPR CA CA CA CA . C . . R 0 . . . 1 no no . . . . -3.893 . 8.671 . -18.566 . -0.014 -0.244 0.598 2 . 30144 DPR CB CB CB CB . C . . N 0 . . . 1 no no . . . . -5.242 . 9.255 . -18.952 . 0.728 -1.247 -0.310 3 . 30144 DPR CG CG CG CG . C . . N 0 . . . 1 no no . . . . -6.239 . 8.113 . -18.840 . 2.199 -0.759 -0.242 4 . 30144 DPR CD CD CD CD . C . . N 0 . . . 1 no no . . . . -5.571 . 6.986 . -18.070 . 2.016 0.777 -0.168 5 . 30144 DPR C C C C . C . . N 0 . . . 1 no no . . . . -2.999 . 8.379 . -19.774 . -1.360 0.086 0.006 6 . 30144 DPR O O O O . O . . N 0 . . . 1 no no . . . . -3.431 . 7.734 . -20.727 . -1.509 1.105 -0.626 7 . 30144 DPR OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . . . . . . . -2.393 -0.753 0.180 8 . 30144 DPR H H H HT1 . H . . N 0 . . . 1 no yes . . . . -3.576 . 6.736 . -18.147 . 0.293 1.784 0.370 9 . 30144 DPR HA HA HA HA . H . . N 0 . . . 1 no no . . . . -3.318 . 9.388 . -17.962 . -0.138 -0.667 1.595 10 . 30144 DPR HB2 HB2 HB2 HB1 . H . . N 0 . . . 1 no no . . . . -5.517 . 10.078 . -18.276 . 0.639 -2.260 0.083 11 . 30144 DPR HB3 HB3 HB3 HB2 . H . . N 0 . . . 1 no no . . . . -5.215 . 9.648 . -19.979 . 0.351 -1.194 -1.331 12 . 30144 DPR HG2 HG2 HG2 HG1 . H . . N 0 . . . 1 no no . . . . -7.140 . 8.451 . -18.307 . 2.695 -1.137 0.653 13 . 30144 DPR HG3 HG3 HG3 HG2 . H . . N 0 . . . 1 no no . . . . -6.527 . 7.765 . -19.843 . 2.747 -1.045 -1.140 14 . 30144 DPR HD2 HD2 HD2 HD1 . H . . N 0 . . . 1 no no . . . . -5.580 . 6.051 . -18.650 . 1.855 1.188 -1.165 15 . 30144 DPR HD3 HD3 HD3 HD2 . H . . N 0 . . . 1 no no . . . . -6.088 . 6.796 . -17.118 . 2.885 1.241 0.299 16 . 30144 DPR HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . . . . . . . -3.237 -0.500 -0.219 17 . 30144 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 . 30144 DPR 2 . SING N CD no N 2 . 30144 DPR 3 . SING N H no N 3 . 30144 DPR 4 . SING CA CB no N 4 . 30144 DPR 5 . SING CA C no N 5 . 30144 DPR 6 . SING CA HA no N 6 . 30144 DPR 7 . SING CB CG no N 7 . 30144 DPR 8 . SING CB HB2 no N 8 . 30144 DPR 9 . SING CB HB3 no N 9 . 30144 DPR 10 . SING CG CD no N 10 . 30144 DPR 11 . SING CG HG2 no N 11 . 30144 DPR 12 . SING CG HG3 no N 12 . 30144 DPR 13 . SING CD HD2 no N 13 . 30144 DPR 14 . SING CD HD3 no N 14 . 30144 DPR 15 . DOUB C O no N 15 . 30144 DPR 16 . SING C OXT no N 16 . 30144 DPR 17 . SING OXT HXT no N 17 . 30144 DPR stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30144 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.0 mg/mL design peptide NC_cHh_DL_D1, 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 peptide NC_cHh_DL_D1' 'natural abundance' . . 1 $entity_1 . . 1.0 . . mg/mL . . . . 30144 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 30144 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.0 mg/mL design peptide NC_cHh_DL_D1, 100% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% 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 peptide NC_cHh_DL_D1' 'natural abundance' . . 1 $entity_1 . . 1.0 . . mg/mL . . . . 30144 2 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 30144 _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 pH 3.0 0.1 pH 30144 1 pressure 1 . . 30144 1 temperature 298 0.1 K 30144 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30144 _Software.ID 1 _Software.Name CNS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 30144 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 30144 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30144 _Software.ID 2 _Software.Name CYANA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 30144 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure calculation' 30144 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30144 _Software.ID 3 _Software.Name CcpNMR _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 30144 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 30144 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30144 _Software.ID 4 _Software.Name TOPSPIN _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 30144 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 30144 4 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 30144 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 30144 _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 Avance . 600 . . . 30144 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 30144 _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 . . . . . . . . . . . . . . . . 30144 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30144 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30144 1 4 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30144 1 5 '2D 1H-13C HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30144 1 6 '2D ECOSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30144 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 30144 _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 . . . . . 30144 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 30144 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.10132912 . . . . . 30144 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 30144 _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 0.01 _Assigned_chem_shift_list.Chem_shift_13C_err 0.1 _Assigned_chem_shift_list.Chem_shift_15N_err 0.1 _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' . . . 30144 1 2 '2D 1H-1H NOESY' . . . 30144 1 3 '2D 1H-1H NOESY' . . . 30144 1 4 '2D 1H-15N HSQC' . . . 30144 1 5 '2D 1H-13C HSQC' . . . 30144 1 6 '2D ECOSY' . . . 30144 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.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 ASN H H 1 8.364 0.001 . 1 . . . A 1 ASN H . 30144 1 2 . 1 1 1 1 ASN HA H 1 4.847 0.007 . 1 . . . A 1 ASN HA . 30144 1 3 . 1 1 1 1 ASN HB2 H 1 2.837 0.003 . 2 . . . A 1 ASN HB2 . 30144 1 4 . 1 1 1 1 ASN HB3 H 1 2.901 0.004 . 2 . . . A 1 ASN HB3 . 30144 1 5 . 1 1 1 1 ASN HD21 H 1 7.945 0.001 . 1 . . . A 1 ASN HD21 . 30144 1 6 . 1 1 1 1 ASN HD22 H 1 7.212 0.004 . 1 . . . A 1 ASN HD22 . 30144 1 7 . 1 1 1 1 ASN CA C 13 51.840 0.000 . 1 . . . A 1 ASN CA . 30144 1 8 . 1 1 1 1 ASN CB C 13 39.279 0.010 . 1 . . . A 1 ASN CB . 30144 1 9 . 1 1 1 1 ASN N N 15 122.514 0.000 . 1 . . . A 1 ASN N . 30144 1 10 . 1 1 1 1 ASN ND2 N 15 113.992 0.006 . 1 . . . A 1 ASN ND2 . 30144 1 11 . 1 1 2 2 PRO HA H 1 4.329 0.005 . 1 . . . A 2 PRO HA . 30144 1 12 . 1 1 2 2 PRO HB2 H 1 2.009 0.002 . 2 . . . A 2 PRO HB2 . 30144 1 13 . 1 1 2 2 PRO HB3 H 1 2.403 0.004 . 2 . . . A 2 PRO HB3 . 30144 1 14 . 1 1 2 2 PRO HG2 H 1 2.080 0.004 . 2 . . . A 2 PRO HG2 . 30144 1 15 . 1 1 2 2 PRO HG3 H 1 2.154 0.005 . 2 . . . A 2 PRO HG3 . 30144 1 16 . 1 1 2 2 PRO HD2 H 1 3.842 0.002 . 2 . . . A 2 PRO HD2 . 30144 1 17 . 1 1 2 2 PRO HD3 H 1 4.135 0.003 . 2 . . . A 2 PRO HD3 . 30144 1 18 . 1 1 2 2 PRO CA C 13 65.512 0.000 . 1 . . . A 2 PRO CA . 30144 1 19 . 1 1 2 2 PRO CB C 13 32.294 0.000 . 1 . . . A 2 PRO CB . 30144 1 20 . 1 1 2 2 PRO CD C 13 51.210 0.001 . 1 . . . A 2 PRO CD . 30144 1 21 . 1 1 3 3 GLU H H 1 7.939 0.001 . 1 . . . A 3 GLU H . 30144 1 22 . 1 1 3 3 GLU HA H 1 4.160 0.002 . 1 . . . A 3 GLU HA . 30144 1 23 . 1 1 3 3 GLU HB2 H 1 2.081 0.001 . 2 . . . A 3 GLU HB2 . 30144 1 24 . 1 1 3 3 GLU HB3 H 1 2.145 0.000 . 2 . . . A 3 GLU HB3 . 30144 1 25 . 1 1 3 3 GLU HG2 H 1 2.428 0.006 . 1 . . . A 3 GLU HG2 . 30144 1 26 . 1 1 3 3 GLU HG3 H 1 2.438 0.008 . 1 . . . A 3 GLU HG3 . 30144 1 27 . 1 1 3 3 GLU N N 15 117.522 0.000 . 1 . . . A 3 GLU N . 30144 1 28 . 1 1 4 4 LEU H H 1 7.753 0.002 . 1 . . . A 4 LEU H . 30144 1 29 . 1 1 4 4 LEU HA H 1 4.139 0.004 . 1 . . . A 4 LEU HA . 30144 1 30 . 1 1 4 4 LEU HB2 H 1 1.646 0.006 . 2 . . . A 4 LEU HB2 . 30144 1 31 . 1 1 4 4 LEU HB3 H 1 1.790 0.002 . 2 . . . A 4 LEU HB3 . 30144 1 32 . 1 1 4 4 LEU HD11 H 1 0.964 0.003 . 1 . . . A 4 LEU HD11 . 30144 1 33 . 1 1 4 4 LEU HD12 H 1 0.964 0.003 . 1 . . . A 4 LEU HD12 . 30144 1 34 . 1 1 4 4 LEU HD13 H 1 0.964 0.003 . 1 . . . A 4 LEU HD13 . 30144 1 35 . 1 1 4 4 LEU HD21 H 1 0.869 0.004 . 1 . . . A 4 LEU HD21 . 30144 1 36 . 1 1 4 4 LEU HD22 H 1 0.869 0.004 . 1 . . . A 4 LEU HD22 . 30144 1 37 . 1 1 4 4 LEU HD23 H 1 0.869 0.004 . 1 . . . A 4 LEU HD23 . 30144 1 38 . 1 1 4 4 LEU CB C 13 41.165 0.015 . 1 . . . A 4 LEU CB . 30144 1 39 . 1 1 4 4 LEU CD1 C 13 24.688 0.000 . 1 . . . A 4 LEU CD1 . 30144 1 40 . 1 1 4 4 LEU CD2 C 13 23.739 0.000 . 1 . . . A 4 LEU CD2 . 30144 1 41 . 1 1 4 4 LEU N N 15 121.171 0.000 . 1 . . . A 4 LEU N . 30144 1 42 . 1 1 5 5 GLN H H 1 8.500 0.001 . 1 . . . A 5 GLN H . 30144 1 43 . 1 1 5 5 GLN HA H 1 4.011 0.002 . 1 . . . A 5 GLN HA . 30144 1 44 . 1 1 5 5 GLN HB2 H 1 2.041 0.001 . 2 . . . A 5 GLN HB2 . 30144 1 45 . 1 1 5 5 GLN HB3 H 1 2.128 0.007 . 2 . . . A 5 GLN HB3 . 30144 1 46 . 1 1 5 5 GLN HG2 H 1 2.343 0.003 . 2 . . . A 5 GLN HG2 . 30144 1 47 . 1 1 5 5 GLN HG3 H 1 2.489 0.006 . 2 . . . A 5 GLN HG3 . 30144 1 48 . 1 1 5 5 GLN HE21 H 1 7.574 0.002 . 1 . . . A 5 GLN HE21 . 30144 1 49 . 1 1 5 5 GLN HE22 H 1 6.819 0.003 . 1 . . . A 5 GLN HE22 . 30144 1 50 . 1 1 5 5 GLN CA C 13 59.256 0.000 . 1 . . . A 5 GLN CA . 30144 1 51 . 1 1 5 5 GLN CG C 13 34.188 0.000 . 1 . . . A 5 GLN CG . 30144 1 52 . 1 1 5 5 GLN N N 15 119.095 0.000 . 1 . . . A 5 GLN N . 30144 1 53 . 1 1 5 5 GLN NE2 N 15 111.480 0.007 . 1 . . . A 5 GLN NE2 . 30144 1 54 . 1 1 6 6 ARG H H 1 7.853 0.002 . 1 . . . A 6 ARG H . 30144 1 55 . 1 1 6 6 ARG HA H 1 4.059 0.004 . 1 . . . A 6 ARG HA . 30144 1 56 . 1 1 6 6 ARG HB2 H 1 1.940 0.003 . 1 . . . A 6 ARG HB2 . 30144 1 57 . 1 1 6 6 ARG HB3 H 1 1.940 0.003 . 1 . . . A 6 ARG HB3 . 30144 1 58 . 1 1 6 6 ARG HG2 H 1 1.606 0.002 . 2 . . . A 6 ARG HG2 . 30144 1 59 . 1 1 6 6 ARG HG3 H 1 1.784 0.003 . 2 . . . A 6 ARG HG3 . 30144 1 60 . 1 1 6 6 ARG HD2 H 1 3.219 0.002 . 1 . . . A 6 ARG HD2 . 30144 1 61 . 1 1 6 6 ARG HD3 H 1 3.219 0.002 . 1 . . . A 6 ARG HD3 . 30144 1 62 . 1 1 6 6 ARG HE H 1 7.327 0.002 . 1 . . . A 6 ARG HE . 30144 1 63 . 1 1 6 6 ARG CA C 13 59.485 0.000 . 1 . . . A 6 ARG CA . 30144 1 64 . 1 1 6 6 ARG CD C 13 43.283 0.000 . 1 . . . A 6 ARG CD . 30144 1 65 . 1 1 7 7 LYS H H 1 7.738 0.003 . 1 . . . A 7 LYS H . 30144 1 66 . 1 1 7 7 LYS HA H 1 4.081 0.007 . 1 . . . A 7 LYS HA . 30144 1 67 . 1 1 7 7 LYS HB2 H 1 1.902 0.000 . 2 . . . A 7 LYS HB2 . 30144 1 68 . 1 1 7 7 LYS HB3 H 1 1.904 0.005 . 2 . . . A 7 LYS HB3 . 30144 1 69 . 1 1 7 7 LYS HG2 H 1 1.457 0.002 . 1 . . . A 7 LYS HG2 . 30144 1 70 . 1 1 7 7 LYS HG3 H 1 1.457 0.001 . 1 . . . A 7 LYS HG3 . 30144 1 71 . 1 1 7 7 LYS HE2 H 1 2.961 0.000 . 1 . . . A 7 LYS HE2 . 30144 1 72 . 1 1 7 7 LYS HE3 H 1 2.961 0.000 . 1 . . . A 7 LYS HE3 . 30144 1 73 . 1 1 7 7 LYS CA C 13 58.747 0.000 . 1 . . . A 7 LYS CA . 30144 1 74 . 1 1 7 7 LYS CB C 13 32.173 0.000 . 1 . . . A 7 LYS CB . 30144 1 75 . 1 1 7 7 LYS CG C 13 25.212 0.000 . 1 . . . A 7 LYS CG . 30144 1 76 . 1 1 7 7 LYS N N 15 119.007 0.000 . 1 . . . A 7 LYS N . 30144 1 77 . 1 1 8 8 CYS H H 1 8.445 0.003 . 1 . . . A 8 CYS H . 30144 1 78 . 1 1 8 8 CYS HA H 1 4.437 0.002 . 1 . . . A 8 CYS HA . 30144 1 79 . 1 1 8 8 CYS HB2 H 1 3.168 0.003 . 2 . . . A 8 CYS HB2 . 30144 1 80 . 1 1 8 8 CYS HB3 H 1 3.301 0.004 . 2 . . . A 8 CYS HB3 . 30144 1 81 . 1 1 8 8 CYS CA C 13 56.920 0.000 . 1 . . . A 8 CYS CA . 30144 1 82 . 1 1 8 8 CYS CB C 13 36.067 0.002 . 1 . . . A 8 CYS CB . 30144 1 83 . 1 1 8 8 CYS N N 15 118.244 0.000 . 1 . . . A 8 CYS N . 30144 1 84 . 1 1 9 9 LYS H H 1 7.979 0.003 . 1 . . . A 9 LYS H . 30144 1 85 . 1 1 9 9 LYS HA H 1 4.161 0.004 . 1 . . . A 9 LYS HA . 30144 1 86 . 1 1 9 9 LYS HB2 H 1 1.949 0.003 . 1 . . . A 9 LYS HB2 . 30144 1 87 . 1 1 9 9 LYS HB3 H 1 1.949 0.003 . 1 . . . A 9 LYS HB3 . 30144 1 88 . 1 1 9 9 LYS HG2 H 1 1.517 0.001 . 1 . . . A 9 LYS HG2 . 30144 1 89 . 1 1 9 9 LYS HG3 H 1 1.517 0.001 . 1 . . . A 9 LYS HG3 . 30144 1 90 . 1 1 9 9 LYS HD2 H 1 1.703 0.000 . 1 . . . A 9 LYS HD2 . 30144 1 91 . 1 1 9 9 LYS HD3 H 1 1.703 0.000 . 1 . . . A 9 LYS HD3 . 30144 1 92 . 1 1 9 9 LYS HE2 H 1 2.990 0.001 . 1 . . . A 9 LYS HE2 . 30144 1 93 . 1 1 9 9 LYS HE3 H 1 2.990 0.001 . 1 . . . A 9 LYS HE3 . 30144 1 94 . 1 1 9 9 LYS HZ1 H 1 7.554 0.001 . 1 . . . A 9 LYS HZ1 . 30144 1 95 . 1 1 9 9 LYS HZ2 H 1 7.554 0.001 . 1 . . . A 9 LYS HZ2 . 30144 1 96 . 1 1 9 9 LYS HZ3 H 1 7.554 0.001 . 1 . . . A 9 LYS HZ3 . 30144 1 97 . 1 1 9 9 LYS CG C 13 24.995 0.000 . 1 . . . A 9 LYS CG . 30144 1 98 . 1 1 10 10 GLU H H 1 7.603 0.002 . 1 . . . A 10 GLU H . 30144 1 99 . 1 1 10 10 GLU HA H 1 4.155 0.005 . 1 . . . A 10 GLU HA . 30144 1 100 . 1 1 10 10 GLU HB2 H 1 2.172 0.003 . 1 . . . A 10 GLU HB2 . 30144 1 101 . 1 1 10 10 GLU HB3 H 1 2.172 0.003 . 1 . . . A 10 GLU HB3 . 30144 1 102 . 1 1 10 10 GLU HG2 H 1 2.489 0.002 . 2 . . . A 10 GLU HG2 . 30144 1 103 . 1 1 10 10 GLU HG3 H 1 2.591 0.001 . 2 . . . A 10 GLU HG3 . 30144 1 104 . 1 1 10 10 GLU N N 15 116.303 0.000 . 1 . . . A 10 GLU N . 30144 1 105 . 1 1 11 11 LEU H H 1 7.695 0.002 . 1 . . . A 11 LEU H . 30144 1 106 . 1 1 11 11 LEU HA H 1 4.150 0.004 . 1 . . . A 11 LEU HA . 30144 1 107 . 1 1 11 11 LEU HB2 H 1 1.552 0.007 . 2 . . . A 11 LEU HB2 . 30144 1 108 . 1 1 11 11 LEU HB3 H 1 1.818 0.002 . 2 . . . A 11 LEU HB3 . 30144 1 109 . 1 1 11 11 LEU HD11 H 1 0.846 0.007 . 1 . . . A 11 LEU HD11 . 30144 1 110 . 1 1 11 11 LEU HD12 H 1 0.846 0.007 . 1 . . . A 11 LEU HD12 . 30144 1 111 . 1 1 11 11 LEU HD13 H 1 0.846 0.007 . 1 . . . A 11 LEU HD13 . 30144 1 112 . 1 1 11 11 LEU HD21 H 1 0.827 0.008 . 1 . . . A 11 LEU HD21 . 30144 1 113 . 1 1 11 11 LEU HD22 H 1 0.827 0.008 . 1 . . . A 11 LEU HD22 . 30144 1 114 . 1 1 11 11 LEU HD23 H 1 0.827 0.008 . 1 . . . A 11 LEU HD23 . 30144 1 115 . 1 1 11 11 LEU CB C 13 43.030 0.004 . 1 . . . A 11 LEU CB . 30144 1 116 . 1 1 11 11 LEU CD1 C 13 25.336 0.000 . 1 . . . A 11 LEU CD1 . 30144 1 117 . 1 1 11 11 LEU CD2 C 13 23.549 0.000 . 1 . . . A 11 LEU CD2 . 30144 1 118 . 1 1 11 11 LEU N N 15 119.093 0.000 . 1 . . . A 11 LEU N . 30144 1 119 . 1 1 12 12 DAS H H 1 7.316 0.002 . 1 . . . A 12 DAS H . 30144 1 120 . 1 1 12 12 DAS N N 15 117.569 0.000 . 1 . . . A 12 DAS N . 30144 1 121 . 1 1 12 12 DAS CA C 13 54.421 0.000 . 1 . . . A 12 DAS CA . 30144 1 122 . 1 1 12 12 DAS HA H 1 4.651 0.006 . 1 . . . A 12 DAS HA . 30144 1 123 . 1 1 12 12 DAS HB2 H 1 2.936 0.003 . 1 . . . A 12 DAS HB2 . 30144 1 124 . 1 1 12 12 DAS HB3 H 1 2.936 0.003 . 1 . . . A 12 DAS HB3 . 30144 1 125 . 1 1 13 13 THR H H 1 8.842 0.003 . 1 . . . A 13 THR H . 30144 1 126 . 1 1 13 13 THR HA H 1 4.451 0.003 . 1 . . . A 13 THR HA . 30144 1 127 . 1 1 13 13 THR HB H 1 4.589 0.003 . 1 . . . A 13 THR HB . 30144 1 128 . 1 1 13 13 THR HG21 H 1 1.168 0.001 . 1 . . . A 13 THR HG21 . 30144 1 129 . 1 1 13 13 THR HG22 H 1 1.168 0.001 . 1 . . . A 13 THR HG22 . 30144 1 130 . 1 1 13 13 THR HG23 H 1 1.168 0.001 . 1 . . . A 13 THR HG23 . 30144 1 131 . 1 1 13 13 THR CA C 13 61.037 0.000 . 1 . . . A 13 THR CA . 30144 1 132 . 1 1 13 13 THR CB C 13 69.447 0.000 . 1 . . . A 13 THR CB . 30144 1 133 . 1 1 13 13 THR CG2 C 13 21.193 0.000 . 1 . . . A 13 THR CG2 . 30144 1 134 . 1 1 13 13 THR N N 15 116.759 0.000 . 1 . . . A 13 THR N . 30144 1 135 . 1 1 14 14 ARG H H 1 8.011 0.002 . 1 . . . A 14 ARG H . 30144 1 136 . 1 1 14 14 ARG HA H 1 4.513 0.002 . 1 . . . A 14 ARG HA . 30144 1 137 . 1 1 14 14 ARG HB2 H 1 1.917 0.003 . 2 . . . A 14 ARG HB2 . 30144 1 138 . 1 1 14 14 ARG HB3 H 1 2.000 0.004 . 2 . . . A 14 ARG HB3 . 30144 1 139 . 1 1 14 14 ARG HG2 H 1 1.799 0.005 . 1 . . . A 14 ARG HG2 . 30144 1 140 . 1 1 14 14 ARG HG3 H 1 1.799 0.005 . 1 . . . A 14 ARG HG3 . 30144 1 141 . 1 1 14 14 ARG HD2 H 1 3.276 0.003 . 2 . . . A 14 ARG HD2 . 30144 1 142 . 1 1 14 14 ARG HD3 H 1 3.334 0.005 . 2 . . . A 14 ARG HD3 . 30144 1 143 . 1 1 14 14 ARG HE H 1 7.260 0.001 . 1 . . . A 14 ARG HE . 30144 1 144 . 1 1 14 14 ARG CA C 13 56.168 0.000 . 1 . . . A 14 ARG CA . 30144 1 145 . 1 1 14 14 ARG CB C 13 29.341 0.000 . 1 . . . A 14 ARG CB . 30144 1 146 . 1 1 14 14 ARG CG C 13 27.706 0.000 . 1 . . . A 14 ARG CG . 30144 1 147 . 1 1 14 14 ARG CD C 13 43.613 0.013 . 1 . . . A 14 ARG CD . 30144 1 148 . 1 1 14 14 ARG N N 15 124.904 0.000 . 1 . . . A 14 ARG N . 30144 1 149 . 1 1 15 15 DPR CA C 13 65.124 0.000 . 1 . . . A 15 DPR CA . 30144 1 150 . 1 1 15 15 DPR CB C 13 31.885 0.000 . 1 . . . A 15 DPR CB . 30144 1 151 . 1 1 15 15 DPR CD C 13 50.709 0.011 . 1 . . . A 15 DPR CD . 30144 1 152 . 1 1 15 15 DPR HA H 1 4.381 0.003 . 1 . . . A 15 DPR HA . 30144 1 153 . 1 1 15 15 DPR HB2 H 1 2.404 0.003 . 2 . . . A 15 DPR HB2 . 30144 1 154 . 1 1 15 15 DPR HB3 H 1 2.052 0.007 . 2 . . . A 15 DPR HB3 . 30144 1 155 . 1 1 15 15 DPR HD2 H 1 4.101 0.002 . 2 . . . A 15 DPR HD2 . 30144 1 156 . 1 1 15 15 DPR HD3 H 1 3.743 0.003 . 2 . . . A 15 DPR HD3 . 30144 1 157 . 1 1 15 15 DPR HG2 H 1 2.109 0.001 . 1 . . . A 15 DPR HG2 . 30144 1 158 . 1 1 15 15 DPR HG3 H 1 2.109 0.001 . 1 . . . A 15 DPR HG3 . 30144 1 159 . 1 1 16 16 DGL H H 1 8.309 0.001 . 1 . . . A 16 DGL H . 30144 1 160 . 1 1 16 16 DGL N N 15 117.123 0.000 . 1 . . . A 16 DGL N . 30144 1 161 . 1 1 16 16 DGL CA C 13 57.904 0.000 . 1 . . . A 16 DGL CA . 30144 1 162 . 1 1 16 16 DGL HA H 1 4.215 0.002 . 1 . . . A 16 DGL HA . 30144 1 163 . 1 1 16 16 DGL HB2 H 1 2.171 0.002 . 1 . . . A 16 DGL HB2 . 30144 1 164 . 1 1 16 16 DGL HB3 H 1 2.171 0.002 . 1 . . . A 16 DGL HB3 . 30144 1 165 . 1 1 16 16 DGL HG2 H 1 2.527 0.003 . 1 . . . A 16 DGL HG2 . 30144 1 166 . 1 1 16 16 DGL HG3 H 1 2.527 0.003 . 1 . . . A 16 DGL HG3 . 30144 1 167 . 1 1 17 17 DAL H H 1 7.487 0.002 . 1 . . . A 17 DAL H . 30144 1 168 . 1 1 17 17 DAL N N 15 121.796 0.000 . 1 . . . A 17 DAL N . 30144 1 169 . 1 1 17 17 DAL CB C 13 19.431 0.000 . 1 . . . A 17 DAL CB . 30144 1 170 . 1 1 17 17 DAL HA H 1 4.167 0.003 . 1 . . . A 17 DAL HA . 30144 1 171 . 1 1 17 17 DAL HB1 H 1 1.459 0.002 . 1 . . . A 17 DAL HB1 . 30144 1 172 . 1 1 17 17 DAL HB2 H 1 1.459 0.002 . 1 . . . A 17 DAL HB2 . 30144 1 173 . 1 1 17 17 DAL HB3 H 1 1.459 0.002 . 1 . . . A 17 DAL HB3 . 30144 1 174 . 1 1 18 18 DGL H H 1 7.854 0.003 . 1 . . . A 18 DGL H . 30144 1 175 . 1 1 18 18 DGL CA C 13 59.592 0.000 . 1 . . . A 18 DGL CA . 30144 1 176 . 1 1 18 18 DGL HA H 1 3.766 0.004 . 1 . . . A 18 DGL HA . 30144 1 177 . 1 1 18 18 DGL HB2 H 1 2.101 0.002 . 1 . . . A 18 DGL HB2 . 30144 1 178 . 1 1 18 18 DGL HB3 H 1 2.101 0.002 . 1 . . . A 18 DGL HB3 . 30144 1 179 . 1 1 18 18 DGL HG2 H 1 2.418 0.004 . 2 . . . A 18 DGL HG2 . 30144 1 180 . 1 1 18 18 DGL HG3 H 1 2.392 0.004 . 2 . . . A 18 DGL HG3 . 30144 1 181 . 1 1 19 19 DAR H H 1 7.903 0.001 . 1 . . . A 19 DAR H . 30144 1 182 . 1 1 19 19 DAR N N 15 117.996 0.000 . 1 . . . A 19 DAR N . 30144 1 183 . 1 1 19 19 DAR CA C 13 59.323 0.000 . 1 . . . A 19 DAR CA . 30144 1 184 . 1 1 19 19 DAR CG C 13 27.259 0.008 . 1 . . . A 19 DAR CG . 30144 1 185 . 1 1 19 19 DAR HA H 1 4.000 0.003 . 1 . . . A 19 DAR HA . 30144 1 186 . 1 1 19 19 DAR HB2 H 1 1.882 0.003 . 1 . . . A 19 DAR HB2 . 30144 1 187 . 1 1 19 19 DAR HB3 H 1 1.882 0.003 . 1 . . . A 19 DAR HB3 . 30144 1 188 . 1 1 19 19 DAR HD2 H 1 3.222 0.000 . 1 . . . A 19 DAR HD2 . 30144 1 189 . 1 1 19 19 DAR HD3 H 1 3.222 0.000 . 1 . . . A 19 DAR HD3 . 30144 1 190 . 1 1 19 19 DAR HE H 1 7.288 0.002 . 1 . . . A 19 DAR HE . 30144 1 191 . 1 1 19 19 DAR HG2 H 1 1.708 0.007 . 2 . . . A 19 DAR HG2 . 30144 1 192 . 1 1 19 19 DAR HG3 H 1 1.572 0.006 . 2 . . . A 19 DAR HG3 . 30144 1 193 . 1 1 20 20 DLY H H 1 7.796 0.003 . 1 . . . A 20 DLY H . 30144 1 194 . 1 1 20 20 DLY N N 15 119.732 0.000 . 1 . . . A 20 DLY N . 30144 1 195 . 1 1 20 20 DLY CA C 13 58.875 0.000 . 1 . . . A 20 DLY CA . 30144 1 196 . 1 1 20 20 DLY CG C 13 24.910 0.000 . 1 . . . A 20 DLY CG . 30144 1 197 . 1 1 20 20 DLY HA H 1 4.099 0.004 . 1 . . . A 20 DLY HA . 30144 1 198 . 1 1 20 20 DLY HB2 H 1 1.888 0.005 . 1 . . . A 20 DLY HB2 . 30144 1 199 . 1 1 20 20 DLY HB3 H 1 1.888 0.005 . 1 . . . A 20 DLY HB3 . 30144 1 200 . 1 1 20 20 DLY HD2 H 1 1.676 0.000 . 1 . . . A 20 DLY HD2 . 30144 1 201 . 1 1 20 20 DLY HD3 H 1 1.676 0.000 . 1 . . . A 20 DLY HD3 . 30144 1 202 . 1 1 20 20 DLY HG2 H 1 1.515 0.004 . 1 . . . A 20 DLY HG2 . 30144 1 203 . 1 1 20 20 DLY HG3 H 1 1.396 0.005 . 1 . . . A 20 DLY HG3 . 30144 1 204 . 1 1 21 21 DCY H H 1 8.436 0.002 . 1 . . . A 21 DCY H . 30144 1 205 . 1 1 21 21 DCY N N 15 117.019 0.000 . 1 . . . A 21 DCY N . 30144 1 206 . 1 1 21 21 DCY CA C 13 57.600 0.000 . 1 . . . A 21 DCY CA . 30144 1 207 . 1 1 21 21 DCY CB C 13 37.240 0.009 . 1 . . . A 21 DCY CB . 30144 1 208 . 1 1 21 21 DCY HA H 1 4.356 0.004 . 1 . . . A 21 DCY HA . 30144 1 209 . 1 1 21 21 DCY HB2 H 1 3.051 0.013 . 1 . . . A 21 DCY HB2 . 30144 1 210 . 1 1 21 21 DCY HB3 H 1 3.023 0.017 . 1 . . . A 21 DCY HB3 . 30144 1 211 . 1 1 22 22 DAR H H 1 7.969 0.002 . 1 . . . A 22 DAR H . 30144 1 212 . 1 1 22 22 DAR CA C 13 59.449 0.000 . 1 . . . A 22 DAR CA . 30144 1 213 . 1 1 22 22 DAR CB C 13 29.980 0.000 . 1 . . . A 22 DAR CB . 30144 1 214 . 1 1 22 22 DAR CG C 13 27.706 0.000 . 1 . . . A 22 DAR CG . 30144 1 215 . 1 1 22 22 DAR HA H 1 4.057 0.003 . 1 . . . A 22 DAR HA . 30144 1 216 . 1 1 22 22 DAR HB2 H 1 1.937 0.000 . 1 . . . A 22 DAR HB2 . 30144 1 217 . 1 1 22 22 DAR HB3 H 1 1.937 0.000 . 1 . . . A 22 DAR HB3 . 30144 1 218 . 1 1 22 22 DAR HD2 H 1 3.221 0.003 . 1 . . . A 22 DAR HD2 . 30144 1 219 . 1 1 22 22 DAR HD3 H 1 3.221 0.003 . 1 . . . A 22 DAR HD3 . 30144 1 220 . 1 1 22 22 DAR HG2 H 1 1.792 0.002 . 1 . . . A 22 DAR HG2 . 30144 1 221 . 1 1 22 22 DAR HG3 H 1 1.654 0.000 . 1 . . . A 22 DAR HG3 . 30144 1 222 . 1 1 23 23 DGL H H 1 7.921 0.002 . 1 . . . A 23 DGL H . 30144 1 223 . 1 1 23 23 DGL N N 15 118.349 0.000 . 1 . . . A 23 DGL N . 30144 1 224 . 1 1 23 23 DGL HA H 1 4.146 0.003 . 1 . . . A 23 DGL HA . 30144 1 225 . 1 1 23 23 DGL HB2 H 1 2.175 0.002 . 1 . . . A 23 DGL HB2 . 30144 1 226 . 1 1 23 23 DGL HB3 H 1 2.175 0.002 . 1 . . . A 23 DGL HB3 . 30144 1 227 . 1 1 23 23 DGL HG2 H 1 2.577 0.008 . 1 . . . A 23 DGL HG2 . 30144 1 228 . 1 1 23 23 DGL HG3 H 1 2.473 0.000 . 1 . . . A 23 DGL HG3 . 30144 1 229 . 1 1 24 24 DGL H H 1 7.976 0.003 . 1 . . . A 24 DGL H . 30144 1 230 . 1 1 24 24 DGL HA H 1 4.150 0.002 . 1 . . . A 24 DGL HA . 30144 1 231 . 1 1 24 24 DGL HB2 H 1 2.144 0.005 . 1 . . . A 24 DGL HB2 . 30144 1 232 . 1 1 24 24 DGL HB3 H 1 2.144 0.005 . 1 . . . A 24 DGL HB3 . 30144 1 233 . 1 1 24 24 DGL HG2 H 1 2.632 0.009 . 1 . . . A 24 DGL HG2 . 30144 1 234 . 1 1 24 24 DGL HG3 H 1 2.530 0.006 . 1 . . . A 24 DGL HG3 . 30144 1 235 . 1 1 25 25 SER H H 1 7.262 0.004 . 1 . . . A 25 SER H . 30144 1 236 . 1 1 25 25 SER HA H 1 4.200 0.001 . 1 . . . A 25 SER HA . 30144 1 237 . 1 1 25 25 SER HB2 H 1 3.676 0.005 . 1 . . . A 25 SER HB2 . 30144 1 238 . 1 1 25 25 SER HB3 H 1 4.132 0.003 . 1 . . . A 25 SER HB3 . 30144 1 239 . 1 1 25 25 SER CB C 13 63.723 0.008 . 1 . . . A 25 SER CB . 30144 1 240 . 1 1 25 25 SER N N 15 111.259 0.000 . 1 . . . A 25 SER N . 30144 1 241 . 1 1 26 26 ASP H H 1 8.567 0.002 . 1 . . . A 26 ASP H . 30144 1 242 . 1 1 26 26 ASP HA H 1 4.768 0.006 . 1 . . . A 26 ASP HA . 30144 1 243 . 1 1 26 26 ASP HB2 H 1 2.925 0.003 . 1 . . . A 26 ASP HB2 . 30144 1 244 . 1 1 26 26 ASP HB3 H 1 2.925 0.003 . 1 . . . A 26 ASP HB3 . 30144 1 245 . 1 1 26 26 ASP CB C 13 41.871 0.000 . 1 . . . A 26 ASP CB . 30144 1 246 . 1 1 26 26 ASP N N 15 123.307 0.000 . 1 . . . A 26 ASP N . 30144 1 stop_ save_