data_34578 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34578 _Entry.Title ; Dynamic complex between all-D-enantiomeric peptide D3 with L723P mutant of amyloid precursor protein (APP) 672-726 fragment (amyloid beta 1-55) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-12-01 _Entry.Accession_date 2020-12-01 _Entry.Last_release_date 2021-01-06 _Entry.Original_release_date 2021-01-06 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _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 E. Bocharov E. V. . . 34578 2 P. Volynsky P. E. . . 34578 3 I. Okhrimenko I. S. . . 34578 4 A. Urban A. S. . . 34578 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'Australian mutation' . 34578 D3-peptide . 34578 'PROTEIN BINDING' . 34578 'all-D-enantiomeric peptide' . 34578 'amyloid precursor protein' . 34578 amyloid-beta . 34578 complex . 34578 transmembrane . 34578 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34578 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 217 34578 '15N chemical shifts' 54 34578 '1H chemical shifts' 362 34578 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 . . 2022-03-24 2020-12-01 update BMRB 'update entry citation' 34578 1 . . 2021-01-25 2020-12-01 original author 'original release' 34578 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 7B3K 'BMRB Entry Tracking System' 34578 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34578 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 34739758 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; All - d - Enantiomeric Peptide D3 Designed for Alzheimer's Disease Treatment Dynamically Interacts with Membrane-Bound Amyloid-beta Precursors ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Med. Chem.' _Citation.Journal_name_full 'Journal of medicinal chemistry' _Citation.Journal_volume 64 _Citation.Journal_issue 22 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1520-4804 _Citation.Journal_CSD 0353 _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 16464 _Citation.Page_last 16479 _Citation.Year 2021 _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 Eduard Bocharov E. V. . . 34578 1 2 Lothar Gremer L. . . . 34578 1 3 Anatoly Urban A. S. . . 34578 1 4 Ivan Okhrimenko I. S. . . 34578 1 5 Pavel Volynsky P. E. . . 34578 1 6 Kirill Nadezhdin K. D. . . 34578 1 7 Olga Bocharova O. V. . . 34578 1 8 Daniil Kornilov D. A. . . 34578 1 9 Yuliya Zagryadskaya Y. A. . . 34578 1 10 Anna Kamynina A. V. . . 34578 1 11 Pavel Kuzmichev P. K. . . 34578 1 12 Janine Kutzsche J. . . . 34578 1 13 Najoua Bolakhrif N. . . . 34578 1 14 Andreas Muller-Schiffmann A. . . . 34578 1 15 Norbert Dencher N. A. . . 34578 1 16 Alexander Arseniev A. S. . . 34578 1 17 Roman Efremov R. G. . . 34578 1 18 Valentin Gordeliy V. I. . . 34578 1 19 Dieter Willbold D. . . . 34578 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34578 _Assembly.ID 1 _Assembly.Name 'Isoform L-APP677 of Amyloid-beta precursor protein, D3 all D-enantimeric peptide' _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 unit_1 1 $entity_1 A A yes . . . . . . 34578 1 2 unit_2 2 $entity_2 B B no . . . . . . 34578 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34578 _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 ; DAEFRHDSGYEVHHQKLVFF AEDVGSNKGAIIGLMVGGVV IATVIVITLVMPKKK ; _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 no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 55 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation V52P _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 5975.009 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID ABPP common 34578 1 APP common 34578 1 APPI common 34578 1 'Alzheimer disease amyloid protein' common 34578 1 'Amyloid precursor protein' common 34578 1 'Amyloid-beta A4 protein' common 34578 1 CVAP common 34578 1 'Cerebral vascular amyloid peptide' common 34578 1 PN-II common 34578 1 PreA4 common 34578 1 'Protease nexin-II' common 34578 1 stop_ 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 . ASP . 34578 1 2 . ALA . 34578 1 3 . GLU . 34578 1 4 . PHE . 34578 1 5 . ARG . 34578 1 6 . HIS . 34578 1 7 . ASP . 34578 1 8 . SER . 34578 1 9 . GLY . 34578 1 10 . TYR . 34578 1 11 . GLU . 34578 1 12 . VAL . 34578 1 13 . HIS . 34578 1 14 . HIS . 34578 1 15 . GLN . 34578 1 16 . LYS . 34578 1 17 . LEU . 34578 1 18 . VAL . 34578 1 19 . PHE . 34578 1 20 . PHE . 34578 1 21 . ALA . 34578 1 22 . GLU . 34578 1 23 . ASP . 34578 1 24 . VAL . 34578 1 25 . GLY . 34578 1 26 . SER . 34578 1 27 . ASN . 34578 1 28 . LYS . 34578 1 29 . GLY . 34578 1 30 . ALA . 34578 1 31 . ILE . 34578 1 32 . ILE . 34578 1 33 . GLY . 34578 1 34 . LEU . 34578 1 35 . MET . 34578 1 36 . VAL . 34578 1 37 . GLY . 34578 1 38 . GLY . 34578 1 39 . VAL . 34578 1 40 . VAL . 34578 1 41 . ILE . 34578 1 42 . ALA . 34578 1 43 . THR . 34578 1 44 . VAL . 34578 1 45 . ILE . 34578 1 46 . VAL . 34578 1 47 . ILE . 34578 1 48 . THR . 34578 1 49 . LEU . 34578 1 50 . VAL . 34578 1 51 . MET . 34578 1 52 . PRO . 34578 1 53 . LYS . 34578 1 54 . LYS . 34578 1 55 . LYS . 34578 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 . ASP 1 1 34578 1 . ALA 2 2 34578 1 . GLU 3 3 34578 1 . PHE 4 4 34578 1 . ARG 5 5 34578 1 . HIS 6 6 34578 1 . ASP 7 7 34578 1 . SER 8 8 34578 1 . GLY 9 9 34578 1 . TYR 10 10 34578 1 . GLU 11 11 34578 1 . VAL 12 12 34578 1 . HIS 13 13 34578 1 . HIS 14 14 34578 1 . GLN 15 15 34578 1 . LYS 16 16 34578 1 . LEU 17 17 34578 1 . VAL 18 18 34578 1 . PHE 19 19 34578 1 . PHE 20 20 34578 1 . ALA 21 21 34578 1 . GLU 22 22 34578 1 . ASP 23 23 34578 1 . VAL 24 24 34578 1 . GLY 25 25 34578 1 . SER 26 26 34578 1 . ASN 27 27 34578 1 . LYS 28 28 34578 1 . GLY 29 29 34578 1 . ALA 30 30 34578 1 . ILE 31 31 34578 1 . ILE 32 32 34578 1 . GLY 33 33 34578 1 . LEU 34 34 34578 1 . MET 35 35 34578 1 . VAL 36 36 34578 1 . GLY 37 37 34578 1 . GLY 38 38 34578 1 . VAL 39 39 34578 1 . VAL 40 40 34578 1 . ILE 41 41 34578 1 . ALA 42 42 34578 1 . THR 43 43 34578 1 . VAL 44 44 34578 1 . ILE 45 45 34578 1 . VAL 46 46 34578 1 . ILE 47 47 34578 1 . THR 48 48 34578 1 . LEU 49 49 34578 1 . VAL 50 50 34578 1 . MET 51 51 34578 1 . PRO 52 52 34578 1 . LYS 53 53 34578 1 . LYS 54 54 34578 1 . LYS 55 55 34578 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 34578 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name entity_2 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(D) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; XXXXXXXXXXXX ; _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 12 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 1606.861 _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 . DAR . 34578 2 2 . DPR . 34578 2 3 . DAR . 34578 2 4 . 2TL . 34578 2 5 . DAR . 34578 2 6 . DLE . 34578 2 7 . DHI . 34578 2 8 . 2TL . 34578 2 9 . DHI . 34578 2 10 . DAR . 34578 2 11 . DSG . 34578 2 12 . DAR . 34578 2 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 . DAR 1 1 34578 2 . DPR 2 2 34578 2 . DAR 3 3 34578 2 . 2TL 4 4 34578 2 . DAR 5 5 34578 2 . DLE 6 6 34578 2 . DHI 7 7 34578 2 . 2TL 8 8 34578 2 . DHI 9 9 34578 2 . DAR 10 10 34578 2 . DSG 11 11 34578 2 . DAR 12 12 34578 2 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 34578 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . 'APP, A4, AD1' . 34578 1 2 2 $entity_2 . 32630 'no natural source' . 'synthetic construct' . . . . . synthetic construct . . . . . . . . . . . . . 34578 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 34578 _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 . 'recombinant technology' 'Escherichia coli BL21(DE3)' . . 469008 . . . . . . . . pGEMEX1 . . . 34578 1 2 2 $entity_2 . 'chemical synthesis' . . . . . . . . . . . . . . . . 34578 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_2TL _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_2TL _Chem_comp.Entry_ID 34578 _Chem_comp.ID 2TL _Chem_comp.Provenance PDB _Chem_comp.Name D-allothreonine _Chem_comp.Type 'D-PEPTIDE LINKING' _Chem_comp.BMRB_code 2TL _Chem_comp.PDB_code 2TL _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code T _Chem_comp.Three_letter_code 2TL _Chem_comp.Number_atoms_all 17 _Chem_comp.Number_atoms_nh 8 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/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 H9 N O3' _Chem_comp.Formula_weight 119.119 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 2RPL _Chem_comp.Processing_site PDBJ _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID AYFVYJQAPQTCCC-PWNYCUMCSA-N InChIKey InChI 1.03 34578 2TL CC(C(C(=O)O)N)O SMILES 'OpenEye OEToolkits' 1.5.0 34578 2TL C[C@@H](O)[C@@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 34578 2TL C[C@H]([C@H](C(=O)O)N)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 34578 2TL C[CH](O)[CH](N)C(O)=O SMILES CACTVS 3.341 34578 2TL InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m1/s1 InChI InChI 1.03 34578 2TL O=C(O)C(N)C(O)C SMILES ACDLabs 10.04 34578 2TL 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,3R)-2-amino-3-hydroxy-butanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 34578 2TL D-allothreonine 'SYSTEMATIC NAME' ACDLabs 10.04 34578 2TL 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 . . . . -16.010 . 2.399 . -3.799 . 0.159 1.915 0.280 1 . 34578 2TL CA CA CA CA . C . . R 0 . . . 1 no no . . . . -16.019 . 1.252 . -4.675 . 0.094 0.459 0.460 2 . 34578 2TL CB CB CB CB . C . . R 0 . . . 1 no no . . . . -16.299 . 1.740 . -6.117 . 1.169 -0.210 -0.399 3 . 34578 2TL OG1 OG1 OG1 OG1 . O . . N 0 . . . 1 no no . . . . -17.354 . 2.700 . -6.224 . 1.106 -1.626 -0.224 4 . 34578 2TL CG2 CG2 CG2 CG2 . C . . N 0 . . . 1 no no . . . . -16.594 . 0.604 . -7.096 . 2.549 0.296 0.027 5 . 34578 2TL C C C C . C . . N 0 . . . 1 no no . . . . -17.019 . 0.278 . -4.069 . -1.265 -0.039 0.040 6 . 34578 2TL O O O O . O . . N 0 . . . 1 no no . . . . -18.222 . 0.366 . -4.328 . -1.957 0.634 -0.687 7 . 34578 2TL OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . -16.545 . -0.520 . -3.111 . -1.707 -1.230 0.473 8 . 34578 2TL H H H H . H . . N 0 . . . 1 no no . . . . -16.008 . 2.092 . -2.847 . 0.006 2.168 -0.685 9 . 34578 2TL H2 H2 H2 H2 . H . . N 0 . . . 1 no yes . . . . -15.191 . 2.946 . -3.975 . -0.499 2.384 0.885 10 . 34578 2TL HA HA HA HA . H . . N 0 . . . 1 no no . . . . -15.064 . 0.712 . -4.759 . 0.262 0.214 1.509 11 . 34578 2TL HB HB HB HB . H . . N 0 . . . 1 no no . . . . -15.352 . 2.229 . -6.390 . 1.001 0.035 -1.447 12 . 34578 2TL HG1 HG1 HG1 HG1 . H . . N 0 . . . 1 no no . . . . -17.678 . 2.913 . -5.357 . 1.247 -1.917 0.688 13 . 34578 2TL HG21 HG21 HG21 HG21 . H . . N 0 . . . 0 no no . . . . -16.665 . 1.008 . -8.117 . 2.717 0.051 1.076 14 . 34578 2TL HG22 HG22 HG22 HG22 . H . . N 0 . . . 0 no no . . . . -15.783 . -0.138 . -7.051 . 3.315 -0.180 -0.584 15 . 34578 2TL HG23 HG23 HG23 HG23 . H . . N 0 . . . 0 no no . . . . -17.546 . 0.125 . -6.825 . 2.597 1.377 -0.106 16 . 34578 2TL HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . -17.266 . -0.978 . -2.694 . -2.585 -1.507 0.177 17 . 34578 2TL 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 . 34578 2TL 2 . SING CA CB no N 2 . 34578 2TL 3 . SING CA C no N 3 . 34578 2TL 4 . SING CB OG1 no N 4 . 34578 2TL 5 . SING CB CG2 no N 5 . 34578 2TL 6 . DOUB C O no N 6 . 34578 2TL 7 . SING C OXT no N 7 . 34578 2TL 8 . SING N H no N 8 . 34578 2TL 9 . SING N H2 no N 9 . 34578 2TL 10 . SING CA HA no N 10 . 34578 2TL 11 . SING CB HB no N 11 . 34578 2TL 12 . SING OG1 HG1 no N 12 . 34578 2TL 13 . SING CG2 HG21 no N 13 . 34578 2TL 14 . SING CG2 HG22 no N 14 . 34578 2TL 15 . SING CG2 HG23 no N 15 . 34578 2TL 16 . SING OXT HXT no N 16 . 34578 2TL stop_ save_ save_chem_comp_DAR _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DAR _Chem_comp.Entry_ID 34578 _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.Atom_nomenclature_source . _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 34578 DAR C(C[C@H](C(=O)O)N)CNC(=[NH2+])N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 34578 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 34578 DAR N[C@H](CCCNC(N)=[NH2+])C(O)=O SMILES_CANONICAL CACTVS 3.341 34578 DAR N[CH](CCCNC(N)=[NH2+])C(O)=O SMILES CACTVS 3.341 34578 DAR O=C(O)C(N)CCCN\C(=[NH2+])N SMILES ACDLabs 10.04 34578 DAR ODKSFYDXXFIFQN-SCSAIBSYSA-O InChIKey InChI 1.03 34578 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 34578 DAR amino{[(4R)-4-amino-4-carboxybutyl]amino}methaniminium 'SYSTEMATIC NAME' ACDLabs 10.04 34578 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 . 34578 DAR CA CA CA CA . C . . R 0 . . . 1 no no . . . . 18.673 . -6.893 . 32.489 . -2.260 0.486 0.373 2 . 34578 DAR CB CB CB CB . C . . N 0 . . . 1 no no . . . . 18.480 . -8.408 . 32.369 . -1.023 -0.282 -0.099 3 . 34578 DAR CG CG CG CG . C . . N 0 . . . 1 no no . . . . 18.169 . -8.847 . 30.969 . 0.238 0.463 0.342 4 . 34578 DAR CD CD CD CD . C . . N 0 . . . 1 no no . . . . 19.397 . -8.762 . 30.070 . 1.475 -0.305 -0.130 5 . 34578 DAR NE NE NE NE . N . . N 0 . . . 1 no no . . . . 19.715 . -7.408 . 29.607 . 2.683 0.409 0.292 6 . 34578 DAR CZ CZ CZ CZ . C . . N 0 . . . 1 no no . . . . 20.121 . -7.134 . 28.370 . 3.917 -0.093 -0.019 7 . 34578 DAR NH1 NH1 NH1 NH1 . N . . N 0 . . . 1 no no . . . . 20.248 . -8.118 . 27.481 . 4.020 -1.229 -0.705 8 . 34578 DAR NH2 NH2 NH2 NH2 . N . . N 1 . . . 1 no no . . . . 20.409 . -5.891 . 28.015 . 5.015 0.556 0.365 9 . 34578 DAR C C C C . C . . N 0 . . . 1 no no . . . . 19.313 . -6.582 . 33.833 . -3.499 -0.308 0.047 10 . 34578 DAR O O O O . O . . N 0 . . . 1 no no . . . . 19.994 . -7.423 . 34.421 . -3.870 -1.327 0.838 11 . 34578 DAR OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 19.100 . -5.379 . 34.342 . -4.157 -0.028 -0.926 12 . 34578 DAR H H H H . H . . N 0 . . . 1 no no . . . . 17.546 . -5.193 . 32.295 . -2.371 1.593 -1.297 13 . 34578 DAR H2 H2 H2 HN2 . H . . N 0 . . . 1 no yes . . . . 16.660 . -6.537 . 32.811 . -3.196 2.210 -0.048 14 . 34578 DAR HA HA HA HA . H . . N 0 . . . 1 no no . . . . 19.378 . -6.505 . 31.717 . -2.201 0.642 1.450 15 . 34578 DAR HB2 HB2 HB2 1HB . H . . N 0 . . . 1 no no . . . . 19.363 . -8.955 . 32.771 . -1.027 -1.281 0.338 16 . 34578 DAR HB3 HB3 HB3 2HB . H . . N 0 . . . 1 no no . . . . 17.702 . -8.768 . 33.082 . -1.037 -0.361 -1.186 17 . 34578 DAR HG2 HG2 HG2 1HG . H . . N 0 . . . 1 no no . . . . 17.721 . -9.868 . 30.951 . 0.242 1.462 -0.095 18 . 34578 DAR HG3 HG3 HG3 2HG . H . . N 0 . . . 1 no no . . . . 17.311 . -8.275 . 30.543 . 0.253 0.542 1.429 19 . 34578 DAR HD2 HD2 HD2 1HD . H . . N 0 . . . 1 no no . . . . 20.280 . -9.218 . 30.574 . 1.471 -1.303 0.307 20 . 34578 DAR HD3 HD3 HD3 2HD . H . . N 0 . . . 1 no no . . . . 19.293 . -9.455 . 29.202 . 1.461 -0.383 -1.217 21 . 34578 DAR HE HE HE HNE . H . . N 0 . . . 1 no no . . . . 20.411 . -7.025 . 30.246 . 2.608 1.236 0.793 22 . 34578 DAR HH11 HH11 HH11 1HH1 . H . . N 0 . . . 0 no no . . . . 20.559 . -7.907 . 26.532 . 3.221 -1.701 -0.985 23 . 34578 DAR HH12 HH12 HH12 2HH1 . H . . N 0 . . . 0 no no . . . . 19.362 . -8.621 . 27.426 . 4.896 -1.584 -0.926 24 . 34578 DAR HH21 HH21 HH21 1HH2 . H . . N 0 . . . 0 no no . . . . 20.311 . -5.137 . 28.695 . 5.890 0.200 0.145 25 . 34578 DAR HH22 HH22 HH22 2HH2 . H . . N 0 . . . 0 no no . . . . 20.720 . -5.680 . 27.066 . 4.940 1.384 0.865 26 . 34578 DAR HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 19.499 . -5.184 . 35.181 . . . . 27 . 34578 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 . 34578 DAR 2 . SING N H no N 2 . 34578 DAR 3 . SING N H2 no N 3 . 34578 DAR 4 . SING CA CB no N 4 . 34578 DAR 5 . SING CA C no N 5 . 34578 DAR 6 . SING CA HA no N 6 . 34578 DAR 7 . SING CB CG no N 7 . 34578 DAR 8 . SING CB HB2 no N 8 . 34578 DAR 9 . SING CB HB3 no N 9 . 34578 DAR 10 . SING CG CD no N 10 . 34578 DAR 11 . SING CG HG2 no N 11 . 34578 DAR 12 . SING CG HG3 no N 12 . 34578 DAR 13 . SING CD NE no N 13 . 34578 DAR 14 . SING CD HD2 no N 14 . 34578 DAR 15 . SING CD HD3 no N 15 . 34578 DAR 16 . SING NE CZ no N 16 . 34578 DAR 17 . SING NE HE no N 17 . 34578 DAR 18 . SING CZ NH1 no N 18 . 34578 DAR 19 . DOUB CZ NH2 no N 19 . 34578 DAR 20 . SING NH1 HH11 no N 20 . 34578 DAR 21 . SING NH1 HH12 no N 21 . 34578 DAR 22 . SING NH2 HH21 no N 22 . 34578 DAR 23 . SING NH2 HH22 no N 23 . 34578 DAR 24 . DOUB C O no N 24 . 34578 DAR 25 . SING C OXT no N 25 . 34578 DAR 26 . SING OXT HXT no N 26 . 34578 DAR stop_ save_ save_chem_comp_DHI _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DHI _Chem_comp.Entry_ID 34578 _Chem_comp.ID DHI _Chem_comp.Provenance PDB _Chem_comp.Name D-HISTIDINE _Chem_comp.Type 'D-PEPTIDE LINKING' _Chem_comp.BMRB_code DHI _Chem_comp.PDB_code DHI _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code H _Chem_comp.Three_letter_code DHI _Chem_comp.Number_atoms_all 21 _Chem_comp.Number_atoms_nh 11 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/p+1/t5-/m1/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 1 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C6 H10 N3 O2' _Chem_comp.Formula_weight 156.162 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag yes _Chem_comp.Model_coordinates_db_code 1CZQ _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID HNDVDQJCIGZPNO-RXMQYKEDSA-O InChIKey InChI 1.03 34578 DHI InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/p+1/t5-/m1/s1 InChI InChI 1.03 34578 DHI N[C@H](Cc1c[nH]c[nH+]1)C(O)=O SMILES_CANONICAL CACTVS 3.341 34578 DHI N[CH](Cc1c[nH]c[nH+]1)C(O)=O SMILES CACTVS 3.341 34578 DHI O=C(O)C(N)Cc1cnc[nH+]1 SMILES ACDLabs 10.04 34578 DHI c1c([nH+]c[nH]1)CC(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 34578 DHI c1c([nH+]c[nH]1)C[C@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 34578 DHI stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2R)-2-amino-3-(1H-imidazol-3-ium-4-yl)propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 34578 DHI 3-(1H-imidazol-3-ium-4-yl)-D-alanine 'SYSTEMATIC NAME' ACDLabs 10.04 34578 DHI stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 no no . . . . 19.100 . -5.379 . 34.342 . -0.850 1.469 0.782 1 . 34578 DHI CA CA CA CA . C . . R 0 . . . 1 no no . . . . 19.731 . -5.018 . 35.624 . -1.064 0.063 0.414 2 . 34578 DHI C C C C . C . . N 0 . . . 1 no no . . . . 21.156 . -4.636 . 35.329 . -2.508 -0.143 0.038 3 . 34578 DHI O O O O . O . . N 0 . . . 1 no no . . . . 21.412 . -3.743 . 34.536 . -3.036 -1.377 0.054 4 . 34578 DHI CB CB CB CB . C . . N 0 . . . 1 no no . . . . 18.970 . -3.888 . 36.284 . -0.171 -0.293 -0.777 5 . 34578 DHI CG CG CG CG . C . . N 0 . . . 1 yes no . . . . 17.655 . -4.321 . 36.854 . 1.276 -0.205 -0.364 6 . 34578 DHI ND1 ND1 ND1 ND1 . N . . N 1 . . . 1 yes no . . . . 16.650 . -3.445 . 37.187 . 2.081 0.854 -0.536 7 . 34578 DHI CD2 CD2 CD2 CD2 . C . . N 0 . . . 1 yes no . . . . 17.178 . -5.567 . 37.104 . 1.988 -1.177 0.237 8 . 34578 DHI CE1 CE1 CE1 CE1 . C . . N 0 . . . 1 yes no . . . . 15.595 . -4.134 . 37.608 . 3.263 0.577 -0.057 9 . 34578 DHI NE2 NE2 NE2 NE2 . N . . N 0 . . . 1 yes no . . . . 15.894 . -5.419 . 37.562 . 3.249 -0.681 0.432 10 . 34578 DHI OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 22.091 . -5.298 . 36.003 . -3.191 0.802 -0.278 11 . 34578 DHI H H H H . H . . N 0 . . . 1 no no . . . . 18.133 . -5.638 . 34.542 . -1.093 2.021 -0.027 12 . 34578 DHI H2 H2 H2 HN2 . H . . N 0 . . . 1 no yes . . . . 19.610 . -6.102 . 33.835 . -1.528 1.688 1.497 13 . 34578 DHI HA HA HA HA . H . . N 0 . . . 1 no no . . . . 19.712 . -5.874 . 36.338 . -0.813 -0.576 1.260 14 . 34578 DHI HB2 HB2 HB2 1HB . H . . N 0 . . . 1 no no . . . . 19.594 . -3.388 . 37.060 . -0.393 -1.308 -1.107 15 . 34578 DHI HB3 HB3 HB3 2HB . H . . N 0 . . . 1 no no . . . . 18.836 . -3.034 . 35.579 . -0.359 0.404 -1.593 16 . 34578 DHI HD1 HD1 HD1 HD1 . H . . N 0 . . . 1 no no . . . . 16.682 . -2.427 . 37.129 . 1.824 1.694 -0.947 17 . 34578 DHI HD2 HD2 HD2 HD2 . H . . N 0 . . . 1 no no . . . . 17.726 . -6.513 . 36.962 . 1.632 -2.159 0.513 18 . 34578 DHI HE1 HE1 HE1 HE1 . H . . N 0 . . . 1 no no . . . . 14.632 . -3.710 . 37.940 . 4.114 1.243 -0.056 19 . 34578 DHI HE2 HE2 HE2 HE2 . H . . N 0 . . . 1 no no . . . . 15.249 . -6.162 . 37.831 . 3.993 -1.147 0.845 20 . 34578 DHI HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 22.990 . -5.056 . 35.816 . . . . 21 . 34578 DHI stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CA no N 1 . 34578 DHI 2 . SING N H no N 2 . 34578 DHI 3 . SING N H2 no N 3 . 34578 DHI 4 . SING CA C no N 4 . 34578 DHI 5 . SING CA CB no N 5 . 34578 DHI 6 . SING CA HA no N 6 . 34578 DHI 7 . DOUB C O no N 7 . 34578 DHI 8 . SING C OXT no N 8 . 34578 DHI 9 . SING CB CG no N 9 . 34578 DHI 10 . SING CB HB2 no N 10 . 34578 DHI 11 . SING CB HB3 no N 11 . 34578 DHI 12 . SING CG ND1 yes N 12 . 34578 DHI 13 . DOUB CG CD2 yes N 13 . 34578 DHI 14 . DOUB ND1 CE1 yes N 14 . 34578 DHI 15 . SING ND1 HD1 no N 15 . 34578 DHI 16 . SING CD2 NE2 yes N 16 . 34578 DHI 17 . SING CD2 HD2 no N 17 . 34578 DHI 18 . SING CE1 NE2 yes N 18 . 34578 DHI 19 . SING CE1 HE1 no N 19 . 34578 DHI 20 . SING NE2 HE2 no N 20 . 34578 DHI 21 . SING OXT HXT no N 21 . 34578 DHI stop_ save_ save_chem_comp_DLE _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DLE _Chem_comp.Entry_ID 34578 _Chem_comp.ID DLE _Chem_comp.Provenance PDB _Chem_comp.Name D-LEUCINE _Chem_comp.Type 'D-PEPTIDE LINKING' _Chem_comp.BMRB_code DLE _Chem_comp.PDB_code DLE _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 L _Chem_comp.Three_letter_code DLE _Chem_comp.Number_atoms_all 22 _Chem_comp.Number_atoms_nh 9 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/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 H13 N O2' _Chem_comp.Formula_weight 131.173 _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 1GMK _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)CC(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 34578 DLE CC(C)C[C@@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 34578 DLE CC(C)C[C@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 34578 DLE CC(C)C[CH](N)C(O)=O SMILES CACTVS 3.341 34578 DLE InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m1/s1 InChI InChI 1.03 34578 DLE O=C(O)C(N)CC(C)C SMILES ACDLabs 10.04 34578 DLE ROHFNLRQFUQHCH-RXMQYKEDSA-N InChIKey InChI 1.03 34578 DLE stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2R)-2-amino-4-methyl-pentanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 34578 DLE D-leucine 'SYSTEMATIC NAME' ACDLabs 10.04 34578 DLE stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 no no . . . . 13.228 . -0.750 . 7.284 . 1.579 0.865 -0.459 1 . 34578 DLE CA CA CA CA . C . . R 0 . . . 1 no no . . . . 12.726 . -1.779 . 8.236 . 0.165 0.466 -0.464 2 . 34578 DLE CB CB CB CB . C . . N 0 . . . 1 no no . . . . 11.198 . -1.770 . 8.316 . -0.068 -0.596 0.610 3 . 34578 DLE CG CG CG CG . C . . N 0 . . . 1 no no . . . . 10.552 . -0.587 . 9.017 . 0.176 0.012 1.992 4 . 34578 DLE CD1 CD1 CD1 CD1 . C . . N 0 . . . 1 no no . . . . 9.440 . 0.069 . 8.179 . -0.879 1.083 2.272 5 . 34578 DLE CD2 CD2 CD2 CD2 . C . . N 0 . . . 1 no no . . . . 9.991 . -1.069 . 10.349 . 0.086 -1.083 3.055 6 . 34578 DLE C C C C . C . . N 0 . . . 1 no no . . . . 13.370 . -1.627 . 9.629 . -0.192 -0.096 -1.815 7 . 34578 DLE O O O O . O . . N 0 . . . 1 no no . . . . 13.261 . -0.584 . 10.279 . 0.647 -0.660 -2.477 8 . 34578 DLE OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 14.037 . -2.675 . 10.093 . -1.444 0.027 -2.284 9 . 34578 DLE H H H H . H . . N 0 . . . 1 no no . . . . 14.246 . -0.756 . 7.230 . 1.708 1.485 -1.245 10 . 34578 DLE H2 H2 H2 HN2 . H . . N 0 . . . 1 no yes . . . . 12.871 . 0.177 . 7.514 . 2.115 0.033 -0.655 11 . 34578 DLE HA HA HA HA . H . . N 0 . . . 1 no no . . . . 13.031 . -2.775 . 7.839 . -0.457 1.336 -0.256 12 . 34578 DLE HB2 HB2 HB2 1HB . H . . N 0 . . . 1 no no . . . . 10.771 . -1.873 . 7.291 . 0.617 -1.429 0.452 13 . 34578 DLE HB3 HB3 HB3 2HB . H . . N 0 . . . 1 no no . . . . 10.844 . -2.718 . 8.783 . -1.095 -0.955 0.548 14 . 34578 DLE HG HG HG HG . H . . N 0 . . . 1 no no . . . . 11.330 . 0.195 . 9.171 . 1.168 0.463 2.019 15 . 34578 DLE HD11 HD11 HD11 1HD1 . H . . N 0 . . . 0 no no . . . . 8.965 . 0.937 . 8.693 . -0.704 1.517 3.256 16 . 34578 DLE HD12 HD12 HD12 2HD1 . H . . N 0 . . . 0 no no . . . . 9.818 . 0.360 . 7.171 . -0.814 1.864 1.514 17 . 34578 DLE HD13 HD13 HD13 3HD1 . H . . N 0 . . . 0 no no . . . . 8.673 . -0.681 . 7.874 . -1.871 0.631 2.244 18 . 34578 DLE HD21 HD21 HD21 1HD2 . H . . N 0 . . . 0 no no . . . . 9.516 . -0.200 . 10.863 . -0.930 -1.475 3.088 19 . 34578 DLE HD22 HD22 HD22 2HD2 . H . . N 0 . . . 0 no no . . . . 9.295 . -1.932 . 10.234 . 0.777 -1.889 2.807 20 . 34578 DLE HD23 HD23 HD23 3HD2 . H . . N 0 . . . 0 no no . . . . 10.758 . -1.575 . 10.980 . 0.347 -0.668 4.028 21 . 34578 DLE HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 14.433 . -2.581 . 10.951 . -1.674 -0.334 -3.150 22 . 34578 DLE 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 . 34578 DLE 2 . SING N H no N 2 . 34578 DLE 3 . SING N H2 no N 3 . 34578 DLE 4 . SING CA CB no N 4 . 34578 DLE 5 . SING CA C no N 5 . 34578 DLE 6 . SING CA HA no N 6 . 34578 DLE 7 . SING CB CG no N 7 . 34578 DLE 8 . SING CB HB2 no N 8 . 34578 DLE 9 . SING CB HB3 no N 9 . 34578 DLE 10 . SING CG CD1 no N 10 . 34578 DLE 11 . SING CG CD2 no N 11 . 34578 DLE 12 . SING CG HG no N 12 . 34578 DLE 13 . SING CD1 HD11 no N 13 . 34578 DLE 14 . SING CD1 HD12 no N 14 . 34578 DLE 15 . SING CD1 HD13 no N 15 . 34578 DLE 16 . SING CD2 HD21 no N 16 . 34578 DLE 17 . SING CD2 HD22 no N 17 . 34578 DLE 18 . SING CD2 HD23 no N 18 . 34578 DLE 19 . DOUB C O no N 19 . 34578 DLE 20 . SING C OXT no N 20 . 34578 DLE 21 . SING OXT HXT no N 21 . 34578 DLE stop_ save_ save_chem_comp_DPR _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DPR _Chem_comp.Entry_ID 34578 _Chem_comp.ID DPR _Chem_comp.Provenance PDB _Chem_comp.Name D-PROLINE _Chem_comp.Type 'D-PEPTIDE LINKING' _Chem_comp.BMRB_code DPR _Chem_comp.PDB_code DPR _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code P _Chem_comp.Three_letter_code DPR _Chem_comp.Number_atoms_all 17 _Chem_comp.Number_atoms_nh 8 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C5 H9 N O2' _Chem_comp.Formula_weight 115.130 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag yes _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID C1CC(NC1)C(=O)O SMILES 'OpenEye OEToolkits' 1.7.0 34578 DPR C1C[C@@H](NC1)C(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 34578 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 34578 DPR O=C(O)C1NCCC1 SMILES ACDLabs 12.01 34578 DPR OC(=O)[C@H]1CCCN1 SMILES_CANONICAL CACTVS 3.370 34578 DPR OC(=O)[CH]1CCCN1 SMILES CACTVS 3.370 34578 DPR ONIBWKKTOPOVIA-SCSAIBSYSA-N InChIKey InChI 1.03 34578 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 34578 DPR D-proline 'SYSTEMATIC NAME' ACDLabs 12.01 34578 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 . 34578 DPR CA CA CA CA . C . . R 0 . . . 1 no no . . . . -3.893 . 8.671 . -18.566 . -0.014 -0.244 0.598 2 . 34578 DPR CB CB CB CB . C . . N 0 . . . 1 no no . . . . -5.242 . 9.255 . -18.952 . 0.728 -1.247 -0.310 3 . 34578 DPR CG CG CG CG . C . . N 0 . . . 1 no no . . . . -6.239 . 8.113 . -18.840 . 2.199 -0.759 -0.242 4 . 34578 DPR CD CD CD CD . C . . N 0 . . . 1 no no . . . . -5.571 . 6.986 . -18.070 . 2.016 0.777 -0.168 5 . 34578 DPR C C C C . C . . N 0 . . . 1 no no . . . . -2.999 . 8.379 . -19.774 . -1.360 0.086 0.006 6 . 34578 DPR O O O O . O . . N 0 . . . 1 no no . . . . -3.431 . 7.734 . -20.727 . -1.509 1.105 -0.626 7 . 34578 DPR OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . . . . . . . -2.393 -0.753 0.180 8 . 34578 DPR H H H HT1 . H . . N 0 . . . 1 no yes . . . . -3.576 . 6.736 . -18.147 . 0.293 1.784 0.370 9 . 34578 DPR HA HA HA HA . H . . N 0 . . . 1 no no . . . . -3.318 . 9.388 . -17.962 . -0.138 -0.667 1.595 10 . 34578 DPR HB2 HB2 HB2 HB1 . H . . N 0 . . . 1 no no . . . . -5.517 . 10.078 . -18.276 . 0.639 -2.260 0.083 11 . 34578 DPR HB3 HB3 HB3 HB2 . H . . N 0 . . . 1 no no . . . . -5.215 . 9.648 . -19.979 . 0.351 -1.194 -1.331 12 . 34578 DPR HG2 HG2 HG2 HG1 . H . . N 0 . . . 1 no no . . . . -7.140 . 8.451 . -18.307 . 2.695 -1.137 0.653 13 . 34578 DPR HG3 HG3 HG3 HG2 . H . . N 0 . . . 1 no no . . . . -6.527 . 7.765 . -19.843 . 2.747 -1.045 -1.140 14 . 34578 DPR HD2 HD2 HD2 HD1 . H . . N 0 . . . 1 no no . . . . -5.580 . 6.051 . -18.650 . 1.855 1.188 -1.165 15 . 34578 DPR HD3 HD3 HD3 HD2 . H . . N 0 . . . 1 no no . . . . -6.088 . 6.796 . -17.118 . 2.885 1.241 0.299 16 . 34578 DPR HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . . . . . . . -3.237 -0.500 -0.219 17 . 34578 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 . 34578 DPR 2 . SING N CD no N 2 . 34578 DPR 3 . SING N H no N 3 . 34578 DPR 4 . SING CA CB no N 4 . 34578 DPR 5 . SING CA C no N 5 . 34578 DPR 6 . SING CA HA no N 6 . 34578 DPR 7 . SING CB CG no N 7 . 34578 DPR 8 . SING CB HB2 no N 8 . 34578 DPR 9 . SING CB HB3 no N 9 . 34578 DPR 10 . SING CG CD no N 10 . 34578 DPR 11 . SING CG HG2 no N 11 . 34578 DPR 12 . SING CG HG3 no N 12 . 34578 DPR 13 . SING CD HD2 no N 13 . 34578 DPR 14 . SING CD HD3 no N 14 . 34578 DPR 15 . DOUB C O no N 15 . 34578 DPR 16 . SING C OXT no N 16 . 34578 DPR 17 . SING OXT HXT no N 17 . 34578 DPR stop_ save_ save_chem_comp_DSG _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DSG _Chem_comp.Entry_ID 34578 _Chem_comp.ID DSG _Chem_comp.Provenance PDB _Chem_comp.Name D-ASPARAGINE _Chem_comp.Type 'D-PEPTIDE LINKING' _Chem_comp.BMRB_code DSG _Chem_comp.PDB_code DSG _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code N _Chem_comp.Three_letter_code DSG _Chem_comp.Number_atoms_all 17 _Chem_comp.Number_atoms_nh 9 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m1/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C4 H8 N2 O3' _Chem_comp.Formula_weight 132.118 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag yes _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1T5M _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID C(C(C(=O)O)N)C(=O)N SMILES 'OpenEye OEToolkits' 1.5.0 34578 DSG C([C@H](C(=O)O)N)C(=O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 34578 DSG DCXYFEDJOCDNAF-UWTATZPHSA-N InChIKey InChI 1.03 34578 DSG InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m1/s1 InChI InChI 1.03 34578 DSG N[C@H](CC(N)=O)C(O)=O SMILES_CANONICAL CACTVS 3.341 34578 DSG N[CH](CC(N)=O)C(O)=O SMILES CACTVS 3.341 34578 DSG O=C(N)CC(N)C(=O)O SMILES ACDLabs 10.04 34578 DSG stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2R)-2,4-diamino-4-oxo-butanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 34578 DSG D-asparagine 'SYSTEMATIC NAME' ACDLabs 10.04 34578 DSG stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 no no . . . . 3.388 . -4.181 . 1.786 . 0.856 0.396 0.043 1 . 34578 DSG CA CA CA CA . C . . R 0 . . . 1 no no . . . . 3.907 . -2.888 . 1.256 . 1.491 1.310 -0.872 2 . 34578 DSG C C C C . C . . N 0 . . . 1 no no . . . . 3.208 . -2.284 . -0.013 . 0.564 2.493 -1.081 3 . 34578 DSG O O O O . O . . N 0 . . . 1 no no . . . . 2.968 . -1.076 . -0.019 . -0.146 2.993 -0.219 4 . 34578 DSG CB CB CB CB . C . . N 0 . . . 1 no no . . . . 4.024 . -1.899 . 2.455 . 2.883 1.733 -0.406 5 . 34578 DSG CG CG CG CG . C . . N 0 . . . 1 no no . . . . 2.746 . -1.720 . 3.308 . 3.596 2.635 -1.397 6 . 34578 DSG OD1 OD1 OD1 OD1 . O . . N 0 . . . 1 no no . . . . 2.803 . -1.420 . 4.499 . 3.951 3.776 -1.110 7 . 34578 DSG ND2 ND2 ND2 ND2 . N . . N 0 . . . 1 no no . . . . 1.573 . -1.908 . 2.722 . 3.816 2.047 -2.621 8 . 34578 DSG OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . . . . . . . 0.576 2.926 -2.369 9 . 34578 DSG H H H H . H . . N 0 . . . 1 no no . . . . 2.656 . -4.194 . 2.505 . -0.123 0.507 0.243 10 . 34578 DSG H2 H2 H2 HN2 . H . . N 0 . . . 1 no yes . . . . 3.391 . -4.875 . 1.038 . 1.431 -0.200 0.615 11 . 34578 DSG HA HA HA HA . H . . N 0 . . . 1 no no . . . . 4.954 . -3.086 . 0.961 . 1.566 0.762 -1.819 12 . 34578 DSG HB2 HB2 HB2 1HB . H . . N 0 . . . 1 no no . . . . 4.840 . -2.209 . 3.133 . 3.516 0.849 -0.262 13 . 34578 DSG HB3 HB3 HB3 2HB . H . . N 0 . . . 1 no no . . . . 4.353 . -0.904 . 2.090 . 2.823 2.240 0.564 14 . 34578 DSG HD21 HD21 HD21 1HD2 . H . . N 0 . . . 0 no no . . . . 1.582 . -2.082 . 1.711 . 4.289 2.551 -3.364 15 . 34578 DSG HD22 HD22 HD22 2HD2 . H . . N 0 . . . 0 no no . . . . 0.747 . -1.867 . 3.330 . 3.521 1.099 -2.832 16 . 34578 DSG HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . -0.423 . 0.365 . -0.768 . -0.028 3.674 -2.563 17 . 34578 DSG stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CA no N 1 . 34578 DSG 2 . SING N H no N 2 . 34578 DSG 3 . SING N H2 no N 3 . 34578 DSG 4 . SING CA C no N 4 . 34578 DSG 5 . SING CA CB no N 5 . 34578 DSG 6 . SING CA HA no N 6 . 34578 DSG 7 . DOUB C O no N 7 . 34578 DSG 8 . SING C OXT no N 8 . 34578 DSG 9 . SING CB CG no N 9 . 34578 DSG 10 . SING CB HB2 no N 10 . 34578 DSG 11 . SING CB HB3 no N 11 . 34578 DSG 12 . DOUB CG OD1 no N 12 . 34578 DSG 13 . SING CG ND2 no N 13 . 34578 DSG 14 . SING ND2 HD21 no N 14 . 34578 DSG 15 . SING ND2 HD22 no N 15 . 34578 DSG 16 . SING OXT HXT no N 16 . 34578 DSG stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34578 _Sample.ID 1 _Sample.Name . _Sample.Type micelle _Sample.Sub_type . _Sample.Details '0.2 mM [U-13C; U-15N] APP_L723P_672-726, 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 APP_L723P_672-726 '[U-13C; U-15N]' . . 1 $entity_1 . . 0.2 . . mM . . . . 34578 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 34578 _Sample.ID 2 _Sample.Name . _Sample.Type micelle _Sample.Sub_type . _Sample.Details '0.2 mM [U-13C; U-15N] APP_L723P_672-726, 0.2 mM D3cys(MTSL), 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 APP_L723P_672-726 '[U-13C; U-15N]' . . 1 $entity_1 . . 0.2 . . mM . . . . 34578 2 2 D3cys(MTSL) 'natural abundance' . . 2 $entity_2 . . 0.2 . . mM . . . . 34578 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 34578 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 20 . mM 34578 1 pH 6.9 . pH 34578 1 pressure 1 . atm 34578 1 temperature 303 . K 34578 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34578 _Software.ID 1 _Software.Type . _Software.Name TopSpin _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 34578 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 34578 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34578 _Software.ID 2 _Software.Type . _Software.Name qMDD _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Kazimierczuk & Orekhov' . . 34578 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 34578 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34578 _Software.ID 3 _Software.Type . _Software.Name CARA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 34578 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 34578 3 'peak picking' . 34578 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 34578 _Software.ID 4 _Software.Type . _Software.Name CYANA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 34578 4 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 34578 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 34578 _Software.ID 5 _Software.Type . _Software.Name GROMACS _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Abraham et al' . . 34578 5 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 34578 5 'structure calculation' . 34578 5 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 34578 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details 'Equipped with Cryoprobe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 34578 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name . _NMR_spectrometer.Details 'Equipped with Cryoprobe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 34578 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . 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 III' . 600 . . . 34578 1 2 NMR_spectrometer_2 Bruker 'AVANCE III' . 800 . . . 34578 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 34578 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 H/15N-HSQC no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34578 1 2 1H/15N-TROSY no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 34578 1 3 1H/13C/15N-HNCA no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34578 1 4 1H/13C/15N-HN(CO)CA no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34578 1 5 1H/13C/15N-HNCO no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34578 1 6 '13C-edited NOESY-HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34578 1 7 1H/13C-HCCH-TOCSY no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 34578 1 8 '15N-edited NOESY-HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 34578 1 9 H/15N-HSQC no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34578 1 10 1H/15N-TROSY no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 34578 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 34578 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _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 0.251449530 . . . . . 34578 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 34578 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.101329118 . . . . . 34578 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 34578 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 H/15N-HSQC . . . 34578 1 2 1H/15N-TROSY . . . 34578 1 3 1H/13C/15N-HNCA . . . 34578 1 4 1H/13C/15N-HN(CO)CA . . . 34578 1 5 1H/13C/15N-HNCO . . . 34578 1 6 '13C-edited NOESY-HSQC' . . . 34578 1 7 1H/13C-HCCH-TOCSY . . . 34578 1 8 '15N-edited NOESY-HSQC' . . . 34578 1 9 H/15N-HSQC . . . 34578 1 10 1H/15N-TROSY . . . 34578 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 ASP H H 1 8.482 0.020 . 1 . . . . A 1 ASP H1 . 34578 1 2 . 1 . 1 1 1 ASP HA H 1 4.648 0.020 . 1 . . . . A 1 ASP HA . 34578 1 3 . 1 . 1 1 1 ASP HB2 H 1 2.798 0.020 . 2 . . . . A 1 ASP HB2 . 34578 1 4 . 1 . 1 1 1 ASP HB3 H 1 2.754 0.020 . 2 . . . . A 1 ASP HB3 . 34578 1 5 . 1 . 1 1 1 ASP C C 13 173.532 0.3 . 1 . . . . A 1 ASP C . 34578 1 6 . 1 . 1 1 1 ASP CA C 13 51.929 0.3 . 1 . . . . A 1 ASP CA . 34578 1 7 . 1 . 1 1 1 ASP CB C 13 38.440 0.3 . 1 . . . . A 1 ASP CB . 34578 1 8 . 1 . 1 1 1 ASP N N 15 120.874 0.3 . 1 . . . . A 1 ASP N . 34578 1 9 . 1 . 1 2 2 ALA H H 1 8.158 0.020 . 1 . . . . A 2 ALA H . 34578 1 10 . 1 . 1 2 2 ALA HA H 1 4.227 0.020 . 1 . . . . A 2 ALA HA . 34578 1 11 . 1 . 1 2 2 ALA HB1 H 1 1.331 0.020 . 1 . . . . A 2 ALA HB1 . 34578 1 12 . 1 . 1 2 2 ALA HB2 H 1 1.331 0.020 . 1 . . . . A 2 ALA HB2 . 34578 1 13 . 1 . 1 2 2 ALA HB3 H 1 1.331 0.020 . 1 . . . . A 2 ALA HB3 . 34578 1 14 . 1 . 1 2 2 ALA C C 13 175.070 0.3 . 1 . . . . A 2 ALA C . 34578 1 15 . 1 . 1 2 2 ALA CA C 13 50.395 0.3 . 1 . . . . A 2 ALA CA . 34578 1 16 . 1 . 1 2 2 ALA CB C 13 16.502 0.3 . 1 . . . . A 2 ALA CB . 34578 1 17 . 1 . 1 2 2 ALA N N 15 123.293 0.3 . 1 . . . . A 2 ALA N . 34578 1 18 . 1 . 1 3 3 GLU H H 1 8.267 0.020 . 1 . . . . A 3 GLU H . 34578 1 19 . 1 . 1 3 3 GLU HA H 1 4.197 0.020 . 1 . . . . A 3 GLU HA . 34578 1 20 . 1 . 1 3 3 GLU HB2 H 1 1.883 0.020 . 1 . . . . A 3 GLU HB2 . 34578 1 21 . 1 . 1 3 3 GLU HB3 H 1 1.883 0.020 . 1 . . . . A 3 GLU HB3 . 34578 1 22 . 1 . 1 3 3 GLU HG2 H 1 2.277 0.020 . 2 . . . . A 3 GLU HG2 . 34578 1 23 . 1 . 1 3 3 GLU HG3 H 1 2.222 0.020 . 2 . . . . A 3 GLU HG3 . 34578 1 24 . 1 . 1 3 3 GLU C C 13 173.749 0.3 . 1 . . . . A 3 GLU C . 34578 1 25 . 1 . 1 3 3 GLU CA C 13 54.182 0.3 . 1 . . . . A 3 GLU CA . 34578 1 26 . 1 . 1 3 3 GLU CB C 13 27.223 0.3 . 1 . . . . A 3 GLU CB . 34578 1 27 . 1 . 1 3 3 GLU CG C 13 32.958 0.3 . 1 . . . . A 3 GLU CG . 34578 1 28 . 1 . 1 3 3 GLU N N 15 118.557 0.3 . 1 . . . . A 3 GLU N . 34578 1 29 . 1 . 1 4 4 PHE H H 1 8.121 0.020 . 1 . . . . A 4 PHE H . 34578 1 30 . 1 . 1 4 4 PHE HA H 1 4.179 0.020 . 1 . . . . A 4 PHE HA . 34578 1 31 . 1 . 1 4 4 PHE HB2 H 1 3.167 0.020 . 2 . . . . A 4 PHE HB2 . 34578 1 32 . 1 . 1 4 4 PHE HB3 H 1 3.008 0.020 . 2 . . . . A 4 PHE HB3 . 34578 1 33 . 1 . 1 4 4 PHE C C 13 172.932 0.3 . 1 . . . . A 4 PHE C . 34578 1 34 . 1 . 1 4 4 PHE CA C 13 55.230 0.3 . 1 . . . . A 4 PHE CA . 34578 1 35 . 1 . 1 4 4 PHE CB C 13 36.410 0.3 . 1 . . . . A 4 PHE CB . 34578 1 36 . 1 . 1 4 4 PHE N N 15 120.175 0.3 . 1 . . . . A 4 PHE N . 34578 1 37 . 1 . 1 5 5 ARG H H 1 8.031 0.020 . 1 . . . . A 5 ARG H . 34578 1 38 . 1 . 1 5 5 ARG HA H 1 4.332 0.020 . 1 . . . . A 5 ARG HA . 34578 1 39 . 1 . 1 5 5 ARG HB2 H 1 1.870 0.020 . 2 . . . . A 5 ARG HB2 . 34578 1 40 . 1 . 1 5 5 ARG HB3 H 1 1.771 0.020 . 2 . . . . A 5 ARG HB3 . 34578 1 41 . 1 . 1 5 5 ARG HG2 H 1 1.605 0.020 . 1 . . . . A 5 ARG HG2 . 34578 1 42 . 1 . 1 5 5 ARG HG3 H 1 1.605 0.020 . 1 . . . . A 5 ARG HG3 . 34578 1 43 . 1 . 1 5 5 ARG HD2 H 1 3.241 0.020 . 1 . . . . A 5 ARG HD2 . 34578 1 44 . 1 . 1 5 5 ARG HD3 H 1 3.241 0.020 . 1 . . . . A 5 ARG HD3 . 34578 1 45 . 1 . 1 5 5 ARG C C 13 173.315 0.3 . 1 . . . . A 5 ARG C . 34578 1 46 . 1 . 1 5 5 ARG CA C 13 53.244 0.3 . 1 . . . . A 5 ARG CA . 34578 1 47 . 1 . 1 5 5 ARG CB C 13 28.270 0.3 . 1 . . . . A 5 ARG CB . 34578 1 48 . 1 . 1 5 5 ARG CG C 13 24.555 0.3 . 1 . . . . A 5 ARG CG . 34578 1 49 . 1 . 1 5 5 ARG CD C 13 40.755 0.3 . 1 . . . . A 5 ARG CD . 34578 1 50 . 1 . 1 5 5 ARG N N 15 121.995 0.3 . 1 . . . . A 5 ARG N . 34578 1 51 . 1 . 1 6 6 HIS H H 1 8.469 0.020 . 1 . . . . A 6 HIS H . 34578 1 52 . 1 . 1 6 6 HIS HA H 1 4.540 0.020 . 1 . . . . A 6 HIS HA . 34578 1 53 . 1 . 1 6 6 HIS HB2 H 1 3.229 0.020 . 1 . . . . A 6 HIS HB2 . 34578 1 54 . 1 . 1 6 6 HIS HB3 H 1 3.229 0.020 . 1 . . . . A 6 HIS HB3 . 34578 1 55 . 1 . 1 6 6 HIS C C 13 172.982 0.3 . 1 . . . . A 6 HIS C . 34578 1 56 . 1 . 1 6 6 HIS CA C 13 51.741 0.3 . 1 . . . . A 6 HIS CA . 34578 1 57 . 1 . 1 6 6 HIS CB C 13 36.720 0.3 . 1 . . . . A 6 HIS CB . 34578 1 58 . 1 . 1 6 6 HIS N N 15 119.362 0.3 . 1 . . . . A 6 HIS N . 34578 1 59 . 1 . 1 7 7 ASP H H 1 8.475 0.020 . 1 . . . . A 7 ASP H . 34578 1 60 . 1 . 1 7 7 ASP HA H 1 4.750 0.020 . 1 . . . . A 7 ASP HA . 34578 1 61 . 1 . 1 7 7 ASP HB2 H 1 2.789 0.020 . 1 . . . . A 7 ASP HB2 . 34578 1 62 . 1 . 1 7 7 ASP HB3 H 1 2.789 0.020 . 1 . . . . A 7 ASP HB3 . 34578 1 63 . 1 . 1 7 7 ASP C C 13 173.599 0.3 . 1 . . . . A 7 ASP C . 34578 1 64 . 1 . 1 7 7 ASP CA C 13 51.710 0.3 . 1 . . . . A 7 ASP CA . 34578 1 65 . 1 . 1 7 7 ASP CB C 13 38.756 0.3 . 1 . . . . A 7 ASP CB . 34578 1 66 . 1 . 1 7 7 ASP N N 15 120.891 0.3 . 1 . . . . A 7 ASP N . 34578 1 67 . 1 . 1 8 8 SER H H 1 8.376 0.020 . 1 . . . . A 8 SER H . 34578 1 68 . 1 . 1 8 8 SER HA H 1 4.428 0.020 . 1 . . . . A 8 SER HA . 34578 1 69 . 1 . 1 8 8 SER HB2 H 1 3.997 0.020 . 2 . . . . A 8 SER HB2 . 34578 1 70 . 1 . 1 8 8 SER HB3 H 1 3.964 0.020 . 2 . . . . A 8 SER HB3 . 34578 1 71 . 1 . 1 8 8 SER C C 13 172.432 0.3 . 1 . . . . A 8 SER C . 34578 1 72 . 1 . 1 8 8 SER CA C 13 56.384 0.3 . 1 . . . . A 8 SER CA . 34578 1 73 . 1 . 1 8 8 SER CB C 13 61.371 0.3 . 1 . . . . A 8 SER CB . 34578 1 74 . 1 . 1 8 8 SER N N 15 115.877 0.3 . 1 . . . . A 8 SER N . 34578 1 75 . 1 . 1 9 9 GLY H H 1 8.566 0.020 . 1 . . . . A 9 GLY H . 34578 1 76 . 1 . 1 9 9 GLY HA2 H 1 4.741 0.020 . 2 . . . . A 9 GLY HA2 . 34578 1 77 . 1 . 1 9 9 GLY HA3 H 1 3.930 0.020 . 2 . . . . A 9 GLY HA3 . 34578 1 78 . 1 . 1 9 9 GLY C C 13 171.713 0.3 . 1 . . . . A 9 GLY C . 34578 1 79 . 1 . 1 9 9 GLY CA C 13 42.977 0.3 . 1 . . . . A 9 GLY CA . 34578 1 80 . 1 . 1 9 9 GLY N N 15 110.064 0.3 . 1 . . . . A 9 GLY N . 34578 1 81 . 1 . 1 10 10 TYR H H 1 8.255 0.020 . 1 . . . . A 10 TYR H . 34578 1 82 . 1 . 1 10 10 TYR HA H 1 4.575 0.020 . 1 . . . . A 10 TYR HA . 34578 1 83 . 1 . 1 10 10 TYR HB2 H 1 3.109 0.020 . 2 . . . . A 10 TYR HB2 . 34578 1 84 . 1 . 1 10 10 TYR HB3 H 1 3.055 0.020 . 2 . . . . A 10 TYR HB3 . 34578 1 85 . 1 . 1 10 10 TYR C C 13 173.350 0.3 . 1 . . . . A 10 TYR C . 34578 1 86 . 1 . 1 10 10 TYR CA C 13 56.067 0.3 . 1 . . . . A 10 TYR CA . 34578 1 87 . 1 . 1 10 10 TYR CB C 13 36.259 0.3 . 1 . . . . A 10 TYR CB . 34578 1 88 . 1 . 1 10 10 TYR N N 15 119.379 0.3 . 1 . . . . A 10 TYR N . 34578 1 89 . 1 . 1 11 11 GLU H H 1 8.558 0.020 . 1 . . . . A 11 GLU H . 34578 1 90 . 1 . 1 11 11 GLU HA H 1 4.206 0.020 . 1 . . . . A 11 GLU HA . 34578 1 91 . 1 . 1 11 11 GLU HB2 H 1 1.994 0.020 . 2 . . . . A 11 GLU HB2 . 34578 1 92 . 1 . 1 11 11 GLU HB3 H 1 1.951 0.020 . 2 . . . . A 11 GLU HB3 . 34578 1 93 . 1 . 1 11 11 GLU HG2 H 1 2.243 0.020 . 1 . . . . A 11 GLU HG2 . 34578 1 94 . 1 . 1 11 11 GLU HG3 H 1 2.243 0.020 . 1 . . . . A 11 GLU HG3 . 34578 1 95 . 1 . 1 11 11 GLU C C 13 173.749 0.3 . 1 . . . . A 11 GLU C . 34578 1 96 . 1 . 1 11 11 GLU CA C 13 55.340 0.3 . 1 . . . . A 11 GLU CA . 34578 1 97 . 1 . 1 11 11 GLU CB C 13 27.504 0.3 . 1 . . . . A 11 GLU CB . 34578 1 98 . 1 . 1 11 11 GLU CG C 13 33.820 0.3 . 1 . . . . A 11 GLU CG . 34578 1 99 . 1 . 1 11 11 GLU N N 15 121.107 0.3 . 1 . . . . A 11 GLU N . 34578 1 100 . 1 . 1 12 12 VAL H H 1 8.068 0.020 . 1 . . . . A 12 VAL H . 34578 1 101 . 1 . 1 12 12 VAL HA H 1 3.942 0.020 . 1 . . . . A 12 VAL HA . 34578 1 102 . 1 . 1 12 12 VAL HB H 1 1.976 0.020 . 1 . . . . A 12 VAL HB . 34578 1 103 . 1 . 1 12 12 VAL HG11 H 1 0.753 0.020 . 2 . . . . A 12 VAL HG11 . 34578 1 104 . 1 . 1 12 12 VAL HG12 H 1 0.753 0.020 . 2 . . . . A 12 VAL HG12 . 34578 1 105 . 1 . 1 12 12 VAL HG13 H 1 0.753 0.020 . 2 . . . . A 12 VAL HG13 . 34578 1 106 . 1 . 1 12 12 VAL HG21 H 1 0.846 0.020 . 2 . . . . A 12 VAL HG21 . 34578 1 107 . 1 . 1 12 12 VAL HG22 H 1 0.846 0.020 . 2 . . . . A 12 VAL HG22 . 34578 1 108 . 1 . 1 12 12 VAL HG23 H 1 0.846 0.020 . 2 . . . . A 12 VAL HG23 . 34578 1 109 . 1 . 1 12 12 VAL CA C 13 61.027 0.3 . 1 . . . . A 12 VAL CA . 34578 1 110 . 1 . 1 12 12 VAL CB C 13 29.903 0.3 . 1 . . . . A 12 VAL CB . 34578 1 111 . 1 . 1 12 12 VAL CG1 C 13 18.071 0.3 . 1 . . . . A 12 VAL CG1 . 34578 1 112 . 1 . 1 12 12 VAL CG2 C 13 18.222 0.3 . 1 . . . . A 12 VAL CG2 . 34578 1 113 . 1 . 1 12 12 VAL N N 15 119.014 0.3 . 1 . . . . A 12 VAL N . 34578 1 114 . 1 . 1 13 13 HIS H H 1 8.400 0.020 . 1 . . . . A 13 HIS H . 34578 1 115 . 1 . 1 13 13 HIS HA H 1 4.390 0.020 . 1 . . . . A 13 HIS HA . 34578 1 116 . 1 . 1 13 13 HIS HB2 H 1 3.338 0.020 . 2 . . . . A 13 HIS HB2 . 34578 1 117 . 1 . 1 13 13 HIS HB3 H 1 3.237 0.020 . 2 . . . . A 13 HIS HB3 . 34578 1 118 . 1 . 1 13 13 HIS CA C 13 53.325 0.3 . 1 . . . . A 13 HIS CA . 34578 1 119 . 1 . 1 13 13 HIS CB C 13 26.523 0.3 . 1 . . . . A 13 HIS CB . 34578 1 120 . 1 . 1 13 13 HIS N N 15 120.443 0.3 . 1 . . . . A 13 HIS N . 34578 1 121 . 1 . 1 14 14 HIS H H 1 8.496 0.020 . 1 . . . . A 14 HIS H . 34578 1 122 . 1 . 1 14 14 HIS C C 13 172.315 0.3 . 1 . . . . A 14 HIS C . 34578 1 123 . 1 . 1 14 14 HIS N N 15 119.404 0.3 . 1 . . . . A 14 HIS N . 34578 1 124 . 1 . 1 15 15 GLN H H 1 8.483 0.020 . 1 . . . . A 15 GLN H . 34578 1 125 . 1 . 1 15 15 GLN HA H 1 4.241 0.020 . 1 . . . . A 15 GLN HA . 34578 1 126 . 1 . 1 15 15 GLN HB2 H 1 2.271 0.020 . 2 . . . . A 15 GLN HB2 . 34578 1 127 . 1 . 1 15 15 GLN HB3 H 1 2.163 0.020 . 2 . . . . A 15 GLN HB3 . 34578 1 128 . 1 . 1 15 15 GLN HG2 H 1 2.524 0.020 . 2 . . . . A 15 GLN HG2 . 34578 1 129 . 1 . 1 15 15 GLN HG3 H 1 2.434 0.020 . 2 . . . . A 15 GLN HG3 . 34578 1 130 . 1 . 1 15 15 GLN C C 13 173.882 0.3 . 1 . . . . A 15 GLN C . 34578 1 131 . 1 . 1 15 15 GLN CA C 13 55.247 0.3 . 1 . . . . A 15 GLN CA . 34578 1 132 . 1 . 1 15 15 GLN CB C 13 32.964 0.3 . 1 . . . . A 15 GLN CB . 34578 1 133 . 1 . 1 15 15 GLN CG C 13 32.621 0.3 . 1 . . . . A 15 GLN CG . 34578 1 134 . 1 . 1 15 15 GLN N N 15 120.149 0.3 . 1 . . . . A 15 GLN N . 34578 1 135 . 1 . 1 16 16 LYS H H 1 8.103 0.020 . 1 . . . . A 16 LYS H . 34578 1 136 . 1 . 1 16 16 LYS HA H 1 4.334 0.020 . 1 . . . . A 16 LYS HA . 34578 1 137 . 1 . 1 16 16 LYS HB2 H 1 2.048 0.020 . 2 . . . . A 16 LYS HB2 . 34578 1 138 . 1 . 1 16 16 LYS HB3 H 1 1.936 0.020 . 2 . . . . A 16 LYS HB3 . 34578 1 139 . 1 . 1 16 16 LYS HG2 H 1 1.561 0.020 . 2 . . . . A 16 LYS HG2 . 34578 1 140 . 1 . 1 16 16 LYS HG3 H 1 1.631 0.020 . 2 . . . . A 16 LYS HG3 . 34578 1 141 . 1 . 1 16 16 LYS HD2 H 1 1.796 0.020 . 1 . . . . A 16 LYS HD2 . 34578 1 142 . 1 . 1 16 16 LYS HD3 H 1 1.796 0.020 . 1 . . . . A 16 LYS HD3 . 34578 1 143 . 1 . 1 16 16 LYS HE2 H 1 3.114 0.020 . 2 . . . . A 16 LYS HE2 . 34578 1 144 . 1 . 1 16 16 LYS HE3 H 1 3.070 0.020 . 2 . . . . A 16 LYS HE3 . 34578 1 145 . 1 . 1 16 16 LYS C C 13 174.903 0.3 . 1 . . . . A 16 LYS C . 34578 1 146 . 1 . 1 16 16 LYS CA C 13 55.474 0.3 . 1 . . . . A 16 LYS CA . 34578 1 147 . 1 . 1 16 16 LYS CB C 13 30.249 0.3 . 1 . . . . A 16 LYS CB . 34578 1 148 . 1 . 1 16 16 LYS CG C 13 22.628 0.3 . 1 . . . . A 16 LYS CG . 34578 1 149 . 1 . 1 16 16 LYS CD C 13 26.634 0.3 . 1 . . . . A 16 LYS CD . 34578 1 150 . 1 . 1 16 16 LYS CE C 13 39.652 0.3 . 1 . . . . A 16 LYS CE . 34578 1 151 . 1 . 1 16 16 LYS N N 15 118.661 0.3 . 1 . . . . A 16 LYS N . 34578 1 152 . 1 . 1 17 17 LEU H H 1 7.950 0.020 . 1 . . . . A 17 LEU H . 34578 1 153 . 1 . 1 17 17 LEU HA H 1 4.279 0.020 . 1 . . . . A 17 LEU HA . 34578 1 154 . 1 . 1 17 17 LEU HB2 H 1 1.797 0.020 . 2 . . . . A 17 LEU HB2 . 34578 1 155 . 1 . 1 17 17 LEU HB3 H 1 1.626 0.020 . 2 . . . . A 17 LEU HB3 . 34578 1 156 . 1 . 1 17 17 LEU HG H 1 1.730 0.020 . 1 . . . . A 17 LEU HG . 34578 1 157 . 1 . 1 17 17 LEU HD11 H 1 0.932 0.020 . 2 . . . . A 17 LEU HD11 . 34578 1 158 . 1 . 1 17 17 LEU HD12 H 1 0.932 0.020 . 2 . . . . A 17 LEU HD12 . 34578 1 159 . 1 . 1 17 17 LEU HD13 H 1 0.932 0.020 . 2 . . . . A 17 LEU HD13 . 34578 1 160 . 1 . 1 17 17 LEU HD21 H 1 0.866 0.020 . 2 . . . . A 17 LEU HD21 . 34578 1 161 . 1 . 1 17 17 LEU HD22 H 1 0.866 0.020 . 2 . . . . A 17 LEU HD22 . 34578 1 162 . 1 . 1 17 17 LEU HD23 H 1 0.866 0.020 . 2 . . . . A 17 LEU HD23 . 34578 1 163 . 1 . 1 17 17 LEU C C 13 174.803 0.3 . 1 . . . . A 17 LEU C . 34578 1 164 . 1 . 1 17 17 LEU CA C 13 54.191 0.3 . 1 . . . . A 17 LEU CA . 34578 1 165 . 1 . 1 17 17 LEU CB C 13 39.406 0.3 . 1 . . . . A 17 LEU CB . 34578 1 166 . 1 . 1 17 17 LEU CG C 13 24.633 0.3 . 1 . . . . A 17 LEU CG . 34578 1 167 . 1 . 1 17 17 LEU CD1 C 13 22.478 0.3 . 1 . . . . A 17 LEU CD1 . 34578 1 168 . 1 . 1 17 17 LEU CD2 C 13 21.532 0.3 . 1 . . . . A 17 LEU CD2 . 34578 1 169 . 1 . 1 17 17 LEU N N 15 119.250 0.3 . 1 . . . . A 17 LEU N . 34578 1 170 . 1 . 1 18 18 VAL H H 1 7.797 0.020 . 1 . . . . A 18 VAL H . 34578 1 171 . 1 . 1 18 18 VAL HA H 1 3.808 0.020 . 1 . . . . A 18 VAL HA . 34578 1 172 . 1 . 1 18 18 VAL HB H 1 2.007 0.020 . 1 . . . . A 18 VAL HB . 34578 1 173 . 1 . 1 18 18 VAL HG11 H 1 0.955 0.020 . 2 . . . . A 18 VAL HG11 . 34578 1 174 . 1 . 1 18 18 VAL HG12 H 1 0.955 0.020 . 2 . . . . A 18 VAL HG12 . 34578 1 175 . 1 . 1 18 18 VAL HG13 H 1 0.955 0.020 . 2 . . . . A 18 VAL HG13 . 34578 1 176 . 1 . 1 18 18 VAL HG21 H 1 0.855 0.020 . 2 . . . . A 18 VAL HG21 . 34578 1 177 . 1 . 1 18 18 VAL HG22 H 1 0.855 0.020 . 2 . . . . A 18 VAL HG22 . 34578 1 178 . 1 . 1 18 18 VAL HG23 H 1 0.855 0.020 . 2 . . . . A 18 VAL HG23 . 34578 1 179 . 1 . 1 18 18 VAL C C 13 173.815 0.3 . 1 . . . . A 18 VAL C . 34578 1 180 . 1 . 1 18 18 VAL CA C 13 61.966 0.3 . 1 . . . . A 18 VAL CA . 34578 1 181 . 1 . 1 18 18 VAL CB C 13 29.496 0.3 . 1 . . . . A 18 VAL CB . 34578 1 182 . 1 . 1 18 18 VAL CG1 C 13 18.923 0.3 . 1 . . . . A 18 VAL CG1 . 34578 1 183 . 1 . 1 18 18 VAL CG2 C 13 18.725 0.3 . 1 . . . . A 18 VAL CG2 . 34578 1 184 . 1 . 1 18 18 VAL N N 15 117.523 0.3 . 1 . . . . A 18 VAL N . 34578 1 185 . 1 . 1 19 19 PHE H H 1 7.947 0.020 . 1 . . . . A 19 PHE H . 34578 1 186 . 1 . 1 19 19 PHE HA H 1 4.545 0.020 . 1 . . . . A 19 PHE HA . 34578 1 187 . 1 . 1 19 19 PHE HB2 H 1 3.049 0.020 . 1 . . . . A 19 PHE HB2 . 34578 1 188 . 1 . 1 19 19 PHE HB3 H 1 3.049 0.020 . 1 . . . . A 19 PHE HB3 . 34578 1 189 . 1 . 1 19 19 PHE C C 13 174.068 0.3 . 1 . . . . A 19 PHE C . 34578 1 190 . 1 . 1 19 19 PHE CA C 13 56.739 0.3 . 1 . . . . A 19 PHE CA . 34578 1 191 . 1 . 1 19 19 PHE CB C 13 36.754 0.3 . 1 . . . . A 19 PHE CB . 34578 1 192 . 1 . 1 19 19 PHE N N 15 119.489 0.3 . 1 . . . . A 19 PHE N . 34578 1 193 . 1 . 1 20 20 PHE H H 1 7.990 0.020 . 1 . . . . A 20 PHE H . 34578 1 194 . 1 . 1 20 20 PHE HA H 1 4.455 0.020 . 1 . . . . A 20 PHE HA . 34578 1 195 . 1 . 1 20 20 PHE HB2 H 1 3.165 0.020 . 1 . . . . A 20 PHE HB2 . 34578 1 196 . 1 . 1 20 20 PHE HB3 H 1 3.165 0.020 . 1 . . . . A 20 PHE HB3 . 34578 1 197 . 1 . 1 20 20 PHE C C 13 173.282 0.3 . 1 . . . . A 20 PHE C . 34578 1 198 . 1 . 1 20 20 PHE CA C 13 56.623 0.3 . 1 . . . . A 20 PHE CA . 34578 1 199 . 1 . 1 20 20 PHE CB C 13 36.742 0.3 . 1 . . . . A 20 PHE CB . 34578 1 200 . 1 . 1 20 20 PHE N N 15 117.950 0.3 . 1 . . . . A 20 PHE N . 34578 1 201 . 1 . 1 21 21 ALA H H 1 8.191 0.020 . 1 . . . . A 21 ALA H . 34578 1 202 . 1 . 1 21 21 ALA HA H 1 4.096 0.020 . 1 . . . . A 21 ALA HA . 34578 1 203 . 1 . 1 21 21 ALA HB1 H 1 1.423 0.020 . 1 . . . . A 21 ALA HB1 . 34578 1 204 . 1 . 1 21 21 ALA HB2 H 1 1.423 0.020 . 1 . . . . A 21 ALA HB2 . 34578 1 205 . 1 . 1 21 21 ALA HB3 H 1 1.423 0.020 . 1 . . . . A 21 ALA HB3 . 34578 1 206 . 1 . 1 21 21 ALA C C 13 175.599 0.3 . 1 . . . . A 21 ALA C . 34578 1 207 . 1 . 1 21 21 ALA CA C 13 51.136 0.3 . 1 . . . . A 21 ALA CA . 34578 1 208 . 1 . 1 21 21 ALA CB C 13 16.256 0.3 . 1 . . . . A 21 ALA CB . 34578 1 209 . 1 . 1 21 21 ALA N N 15 120.597 0.3 . 1 . . . . A 21 ALA N . 34578 1 210 . 1 . 1 22 22 GLU H H 1 8.095 0.020 . 1 . . . . A 22 GLU H . 34578 1 211 . 1 . 1 22 22 GLU HA H 1 4.258 0.020 . 1 . . . . A 22 GLU HA . 34578 1 212 . 1 . 1 22 22 GLU HB2 H 1 2.012 0.020 . 1 . . . . A 22 GLU HB2 . 34578 1 213 . 1 . 1 22 22 GLU HB3 H 1 2.012 0.020 . 1 . . . . A 22 GLU HB3 . 34578 1 214 . 1 . 1 22 22 GLU HG2 H 1 2.549 0.020 . 2 . . . . A 22 GLU HG2 . 34578 1 215 . 1 . 1 22 22 GLU HG3 H 1 2.472 0.020 . 2 . . . . A 22 GLU HG3 . 34578 1 216 . 1 . 1 22 22 GLU C C 13 174.552 0.3 . 1 . . . . A 22 GLU C . 34578 1 217 . 1 . 1 22 22 GLU CA C 13 55.518 0.3 . 1 . . . . A 22 GLU CA . 34578 1 218 . 1 . 1 22 22 GLU CB C 13 26.873 0.3 . 1 . . . . A 22 GLU CB . 34578 1 219 . 1 . 1 22 22 GLU CG C 13 32.679 0.3 . 1 . . . . A 22 GLU CG . 34578 1 220 . 1 . 1 22 22 GLU N N 15 116.870 0.3 . 1 . . . . A 22 GLU N . 34578 1 221 . 1 . 1 23 23 ASP H H 1 8.081 0.020 . 1 . . . . A 23 ASP H . 34578 1 222 . 1 . 1 23 23 ASP HA H 1 4.591 0.020 . 1 . . . . A 23 ASP HA . 34578 1 223 . 1 . 1 23 23 ASP HB2 H 1 2.794 0.020 . 1 . . . . A 23 ASP HB2 . 34578 1 224 . 1 . 1 23 23 ASP HB3 H 1 2.794 0.020 . 1 . . . . A 23 ASP HB3 . 34578 1 225 . 1 . 1 23 23 ASP C C 13 174.586 0.3 . 1 . . . . A 23 ASP C . 34578 1 226 . 1 . 1 23 23 ASP CA C 13 52.586 0.3 . 1 . . . . A 23 ASP CA . 34578 1 227 . 1 . 1 23 23 ASP CB C 13 38.703 0.3 . 1 . . . . A 23 ASP CB . 34578 1 228 . 1 . 1 23 23 ASP N N 15 118.803 0.3 . 1 . . . . A 23 ASP N . 34578 1 229 . 1 . 1 24 24 VAL H H 1 7.952 0.020 . 1 . . . . A 24 VAL H . 34578 1 230 . 1 . 1 24 24 VAL HA H 1 3.928 0.020 . 1 . . . . A 24 VAL HA . 34578 1 231 . 1 . 1 24 24 VAL HB H 1 2.109 0.020 . 1 . . . . A 24 VAL HB . 34578 1 232 . 1 . 1 24 24 VAL HG11 H 1 0.854 0.020 . 2 . . . . A 24 VAL HG11 . 34578 1 233 . 1 . 1 24 24 VAL HG12 H 1 0.854 0.020 . 2 . . . . A 24 VAL HG12 . 34578 1 234 . 1 . 1 24 24 VAL HG13 H 1 0.854 0.020 . 2 . . . . A 24 VAL HG13 . 34578 1 235 . 1 . 1 24 24 VAL HG21 H 1 0.882 0.020 . 2 . . . . A 24 VAL HG21 . 34578 1 236 . 1 . 1 24 24 VAL HG22 H 1 0.882 0.020 . 2 . . . . A 24 VAL HG22 . 34578 1 237 . 1 . 1 24 24 VAL HG23 H 1 0.882 0.020 . 2 . . . . A 24 VAL HG23 . 34578 1 238 . 1 . 1 24 24 VAL C C 13 173.998 0.3 . 1 . . . . A 24 VAL C . 34578 1 239 . 1 . 1 24 24 VAL CA C 13 61.214 0.3 . 1 . . . . A 24 VAL CA . 34578 1 240 . 1 . 1 24 24 VAL CB C 13 29.379 0.3 . 1 . . . . A 24 VAL CB . 34578 1 241 . 1 . 1 24 24 VAL CG1 C 13 18.720 0.3 . 1 . . . . A 24 VAL CG1 . 34578 1 242 . 1 . 1 24 24 VAL CG2 C 13 18.640 0.3 . 1 . . . . A 24 VAL CG2 . 34578 1 243 . 1 . 1 24 24 VAL N N 15 117.727 0.3 . 1 . . . . A 24 VAL N . 34578 1 244 . 1 . 1 25 25 GLY H H 1 8.230 0.020 . 1 . . . . A 25 GLY H . 34578 1 245 . 1 . 1 25 25 GLY HA2 H 1 4.021 0.020 . 2 . . . . A 25 GLY HA2 . 34578 1 246 . 1 . 1 25 25 GLY HA3 H 1 3.967 0.020 . 2 . . . . A 25 GLY HA3 . 34578 1 247 . 1 . 1 25 25 GLY C C 13 171.732 0.3 . 1 . . . . A 25 GLY C . 34578 1 248 . 1 . 1 25 25 GLY CA C 13 43.550 0.3 . 1 . . . . A 25 GLY CA . 34578 1 249 . 1 . 1 25 25 GLY N N 15 107.346 0.3 . 1 . . . . A 25 GLY N . 34578 1 250 . 1 . 1 26 26 SER H H 1 7.994 0.020 . 1 . . . . A 26 SER H . 34578 1 251 . 1 . 1 26 26 SER HA H 1 4.430 0.020 . 1 . . . . A 26 SER HA . 34578 1 252 . 1 . 1 26 26 SER HB2 H 1 3.953 0.020 . 2 . . . . A 26 SER HB2 . 34578 1 253 . 1 . 1 26 26 SER HB3 H 1 3.887 0.020 . 2 . . . . A 26 SER HB3 . 34578 1 254 . 1 . 1 26 26 SER C C 13 171.898 0.3 . 1 . . . . A 26 SER C . 34578 1 255 . 1 . 1 26 26 SER CA C 13 56.527 0.3 . 1 . . . . A 26 SER CA . 34578 1 256 . 1 . 1 26 26 SER CB C 13 61.353 0.3 . 1 . . . . A 26 SER CB . 34578 1 257 . 1 . 1 26 26 SER N N 15 113.907 0.3 . 1 . . . . A 26 SER N . 34578 1 258 . 1 . 1 27 27 ASN H H 1 8.314 0.020 . 1 . . . . A 27 ASN H . 34578 1 259 . 1 . 1 27 27 ASN HA H 1 4.962 0.020 . 1 . . . . A 27 ASN HA . 34578 1 260 . 1 . 1 27 27 ASN HB2 H 1 2.878 0.020 . 2 . . . . A 27 ASN HB2 . 34578 1 261 . 1 . 1 27 27 ASN HB3 H 1 3.031 0.020 . 2 . . . . A 27 ASN HB3 . 34578 1 262 . 1 . 1 27 27 ASN C C 13 172.632 0.3 . 1 . . . . A 27 ASN C . 34578 1 263 . 1 . 1 27 27 ASN CA C 13 50.999 0.3 . 1 . . . . A 27 ASN CA . 34578 1 264 . 1 . 1 27 27 ASN CB C 13 36.530 0.3 . 1 . . . . A 27 ASN CB . 34578 1 265 . 1 . 1 27 27 ASN N N 15 119.737 0.3 . 1 . . . . A 27 ASN N . 34578 1 266 . 1 . 1 28 28 LYS H H 1 8.504 0.020 . 1 . . . . A 28 LYS H . 34578 1 267 . 1 . 1 28 28 LYS HA H 1 4.109 0.020 . 1 . . . . A 28 LYS HA . 34578 1 268 . 1 . 1 28 28 LYS HB2 H 1 1.998 0.020 . 2 . . . . A 28 LYS HB2 . 34578 1 269 . 1 . 1 28 28 LYS HB3 H 1 1.954 0.020 . 2 . . . . A 28 LYS HB3 . 34578 1 270 . 1 . 1 28 28 LYS HG2 H 1 1.634 0.020 . 2 . . . . A 28 LYS HG2 . 34578 1 271 . 1 . 1 28 28 LYS HG3 H 1 1.543 0.020 . 2 . . . . A 28 LYS HG3 . 34578 1 272 . 1 . 1 28 28 LYS HD2 H 1 1.801 0.020 . 1 . . . . A 28 LYS HD2 . 34578 1 273 . 1 . 1 28 28 LYS HD3 H 1 1.801 0.020 . 1 . . . . A 28 LYS HD3 . 34578 1 274 . 1 . 1 28 28 LYS HE2 H 1 3.067 0.020 . 1 . . . . A 28 LYS HE2 . 34578 1 275 . 1 . 1 28 28 LYS HE3 H 1 3.067 0.020 . 1 . . . . A 28 LYS HE3 . 34578 1 276 . 1 . 1 28 28 LYS C C 13 174.965 0.3 . 1 . . . . A 28 LYS C . 34578 1 277 . 1 . 1 28 28 LYS CA C 13 56.937 0.3 . 1 . . . . A 28 LYS CA . 34578 1 278 . 1 . 1 28 28 LYS CB C 13 30.207 0.3 . 1 . . . . A 28 LYS CB . 34578 1 279 . 1 . 1 28 28 LYS CG C 13 22.596 0.3 . 1 . . . . A 28 LYS CG . 34578 1 280 . 1 . 1 28 28 LYS CD C 13 26.775 0.3 . 1 . . . . A 28 LYS CD . 34578 1 281 . 1 . 1 28 28 LYS CE C 13 39.389 0.3 . 1 . . . . A 28 LYS CE . 34578 1 282 . 1 . 1 28 28 LYS N N 15 120.928 0.3 . 1 . . . . A 28 LYS N . 34578 1 283 . 1 . 1 29 29 GLY H H 1 8.660 0.020 . 1 . . . . A 29 GLY H . 34578 1 284 . 1 . 1 29 29 GLY HA2 H 1 3.948 0.020 . 2 . . . . A 29 GLY HA2 . 34578 1 285 . 1 . 1 29 29 GLY HA3 H 1 3.794 0.020 . 2 . . . . A 29 GLY HA3 . 34578 1 286 . 1 . 1 29 29 GLY C C 13 172.448 0.3 . 1 . . . . A 29 GLY C . 34578 1 287 . 1 . 1 29 29 GLY CA C 13 44.824 0.3 . 1 . . . . A 29 GLY CA . 34578 1 288 . 1 . 1 29 29 GLY N N 15 106.170 0.3 . 1 . . . . A 29 GLY N . 34578 1 289 . 1 . 1 30 30 ALA H H 1 8.009 0.020 . 1 . . . . A 30 ALA H . 34578 1 290 . 1 . 1 30 30 ALA HA H 1 4.098 0.020 . 1 . . . . A 30 ALA HA . 34578 1 291 . 1 . 1 30 30 ALA HB1 H 1 1.449 0.020 . 1 . . . . A 30 ALA HB1 . 34578 1 292 . 1 . 1 30 30 ALA HB2 H 1 1.449 0.020 . 1 . . . . A 30 ALA HB2 . 34578 1 293 . 1 . 1 30 30 ALA HB3 H 1 1.449 0.020 . 1 . . . . A 30 ALA HB3 . 34578 1 294 . 1 . 1 30 30 ALA C C 13 176.089 0.3 . 1 . . . . A 30 ALA C . 34578 1 295 . 1 . 1 30 30 ALA CA C 13 52.354 0.3 . 1 . . . . A 30 ALA CA . 34578 1 296 . 1 . 1 30 30 ALA CB C 13 15.776 0.3 . 1 . . . . A 30 ALA CB . 34578 1 297 . 1 . 1 30 30 ALA N N 15 122.042 0.3 . 1 . . . . A 30 ALA N . 34578 1 298 . 1 . 1 31 31 ILE H H 1 7.815 0.020 . 1 . . . . A 31 ILE H . 34578 1 299 . 1 . 1 31 31 ILE HA H 1 3.748 0.020 . 1 . . . . A 31 ILE HA . 34578 1 300 . 1 . 1 31 31 ILE HB H 1 2.035 0.020 . 1 . . . . A 31 ILE HB . 34578 1 301 . 1 . 1 31 31 ILE HG12 H 1 1.722 0.020 . 2 . . . . A 31 ILE HG12 . 34578 1 302 . 1 . 1 31 31 ILE HG13 H 1 1.269 0.020 . 2 . . . . A 31 ILE HG13 . 34578 1 303 . 1 . 1 31 31 ILE HG21 H 1 0.938 0.020 . 1 . . . . A 31 ILE HG21 . 34578 1 304 . 1 . 1 31 31 ILE HG22 H 1 0.938 0.020 . 1 . . . . A 31 ILE HG22 . 34578 1 305 . 1 . 1 31 31 ILE HG23 H 1 0.938 0.020 . 1 . . . . A 31 ILE HG23 . 34578 1 306 . 1 . 1 31 31 ILE HD11 H 1 0.841 0.020 . 1 . . . . A 31 ILE HD11 . 34578 1 307 . 1 . 1 31 31 ILE HD12 H 1 0.841 0.020 . 1 . . . . A 31 ILE HD12 . 34578 1 308 . 1 . 1 31 31 ILE HD13 H 1 0.841 0.020 . 1 . . . . A 31 ILE HD13 . 34578 1 309 . 1 . 1 31 31 ILE C C 13 174.886 0.3 . 1 . . . . A 31 ILE C . 34578 1 310 . 1 . 1 31 31 ILE CA C 13 62.101 0.3 . 1 . . . . A 31 ILE CA . 34578 1 311 . 1 . 1 31 31 ILE CB C 13 35.060 0.3 . 1 . . . . A 31 ILE CB . 34578 1 312 . 1 . 1 31 31 ILE CG1 C 13 24.640 0.3 . 1 . . . . A 31 ILE CG1 . 34578 1 313 . 1 . 1 31 31 ILE CG2 C 13 15.046 0.3 . 1 . . . . A 31 ILE CG2 . 34578 1 314 . 1 . 1 31 31 ILE CD1 C 13 10.547 0.3 . 1 . . . . A 31 ILE CD1 . 34578 1 315 . 1 . 1 31 31 ILE N N 15 115.775 0.3 . 1 . . . . A 31 ILE N . 34578 1 316 . 1 . 1 32 32 ILE H H 1 8.210 0.020 . 1 . . . . A 32 ILE H . 34578 1 317 . 1 . 1 32 32 ILE HA H 1 3.727 0.020 . 1 . . . . A 32 ILE HA . 34578 1 318 . 1 . 1 32 32 ILE HB H 1 2.056 0.020 . 1 . . . . A 32 ILE HB . 34578 1 319 . 1 . 1 32 32 ILE HG12 H 1 1.243 0.020 . 2 . . . . A 32 ILE HG12 . 34578 1 320 . 1 . 1 32 32 ILE HG13 H 1 1.890 0.020 . 2 . . . . A 32 ILE HG13 . 34578 1 321 . 1 . 1 32 32 ILE HG21 H 1 0.879 0.020 . 1 . . . . A 32 ILE HG21 . 34578 1 322 . 1 . 1 32 32 ILE HG22 H 1 0.879 0.020 . 1 . . . . A 32 ILE HG22 . 34578 1 323 . 1 . 1 32 32 ILE HG23 H 1 0.879 0.020 . 1 . . . . A 32 ILE HG23 . 34578 1 324 . 1 . 1 32 32 ILE HD11 H 1 0.851 0.020 . 1 . . . . A 32 ILE HD11 . 34578 1 325 . 1 . 1 32 32 ILE HD12 H 1 0.851 0.020 . 1 . . . . A 32 ILE HD12 . 34578 1 326 . 1 . 1 32 32 ILE HD13 H 1 0.851 0.020 . 1 . . . . A 32 ILE HD13 . 34578 1 327 . 1 . 1 32 32 ILE C C 13 175.282 0.3 . 1 . . . . A 32 ILE C . 34578 1 328 . 1 . 1 32 32 ILE CA C 13 62.811 0.3 . 1 . . . . A 32 ILE CA . 34578 1 329 . 1 . 1 32 32 ILE CB C 13 34.739 0.3 . 1 . . . . A 32 ILE CB . 34578 1 330 . 1 . 1 32 32 ILE CG1 C 13 26.768 0.3 . 1 . . . . A 32 ILE CG1 . 34578 1 331 . 1 . 1 32 32 ILE CG2 C 13 14.891 0.3 . 1 . . . . A 32 ILE CG2 . 34578 1 332 . 1 . 1 32 32 ILE CD1 C 13 10.241 0.3 . 1 . . . . A 32 ILE CD1 . 34578 1 333 . 1 . 1 32 32 ILE N N 15 118.800 0.3 . 1 . . . . A 32 ILE N . 34578 1 334 . 1 . 1 33 33 GLY H H 1 8.513 0.020 . 1 . . . . A 33 GLY H . 34578 1 335 . 1 . 1 33 33 GLY HA2 H 1 3.754 0.020 . 2 . . . . A 33 GLY HA2 . 34578 1 336 . 1 . 1 33 33 GLY HA3 H 1 3.697 0.020 . 2 . . . . A 33 GLY HA3 . 34578 1 337 . 1 . 1 33 33 GLY C C 13 172.047 0.3 . 1 . . . . A 33 GLY C . 34578 1 338 . 1 . 1 33 33 GLY CA C 13 45.408 0.3 . 1 . . . . A 33 GLY CA . 34578 1 339 . 1 . 1 33 33 GLY N N 15 106.048 0.3 . 1 . . . . A 33 GLY N . 34578 1 340 . 1 . 1 34 34 LEU H H 1 8.293 0.020 . 1 . . . . A 34 LEU H . 34578 1 341 . 1 . 1 34 34 LEU HA H 1 4.040 0.020 . 1 . . . . A 34 LEU HA . 34578 1 342 . 1 . 1 34 34 LEU HB2 H 1 1.924 0.020 . 2 . . . . A 34 LEU HB2 . 34578 1 343 . 1 . 1 34 34 LEU HB3 H 1 1.579 0.020 . 2 . . . . A 34 LEU HB3 . 34578 1 344 . 1 . 1 34 34 LEU HG H 1 1.847 0.020 . 1 . . . . A 34 LEU HG . 34578 1 345 . 1 . 1 34 34 LEU HD11 H 1 0.865 0.020 . 2 . . . . A 34 LEU HD11 . 34578 1 346 . 1 . 1 34 34 LEU HD12 H 1 0.865 0.020 . 2 . . . . A 34 LEU HD12 . 34578 1 347 . 1 . 1 34 34 LEU HD13 H 1 0.865 0.020 . 2 . . . . A 34 LEU HD13 . 34578 1 348 . 1 . 1 34 34 LEU HD21 H 1 0.845 0.020 . 2 . . . . A 34 LEU HD21 . 34578 1 349 . 1 . 1 34 34 LEU HD22 H 1 0.845 0.020 . 2 . . . . A 34 LEU HD22 . 34578 1 350 . 1 . 1 34 34 LEU HD23 H 1 0.845 0.020 . 2 . . . . A 34 LEU HD23 . 34578 1 351 . 1 . 1 34 34 LEU C C 13 175.815 0.3 . 1 . . . . A 34 LEU C . 34578 1 352 . 1 . 1 34 34 LEU CA C 13 55.676 0.3 . 1 . . . . A 34 LEU CA . 34578 1 353 . 1 . 1 34 34 LEU CB C 13 39.403 0.3 . 1 . . . . A 34 LEU CB . 34578 1 354 . 1 . 1 34 34 LEU CG C 13 24.568 0.3 . 1 . . . . A 34 LEU CG . 34578 1 355 . 1 . 1 34 34 LEU CD1 C 13 22.388 0.3 . 1 . . . . A 34 LEU CD1 . 34578 1 356 . 1 . 1 34 34 LEU CD2 C 13 21.508 0.3 . 1 . . . . A 34 LEU CD2 . 34578 1 357 . 1 . 1 34 34 LEU N N 15 120.592 0.3 . 1 . . . . A 34 LEU N . 34578 1 358 . 1 . 1 35 35 MET H H 1 8.181 0.020 . 1 . . . . A 35 MET H . 34578 1 359 . 1 . 1 35 35 MET HA H 1 4.046 0.020 . 1 . . . . A 35 MET HA . 34578 1 360 . 1 . 1 35 35 MET HB2 H 1 2.801 0.020 . 2 . . . . A 35 MET HB2 . 34578 1 361 . 1 . 1 35 35 MET HB3 H 1 2.494 0.020 . 2 . . . . A 35 MET HB3 . 34578 1 362 . 1 . 1 35 35 MET HG2 H 1 2.124 0.020 . 2 . . . . A 35 MET HG2 . 34578 1 363 . 1 . 1 35 35 MET HG3 H 1 2.376 0.020 . 2 . . . . A 35 MET HG3 . 34578 1 364 . 1 . 1 35 35 MET C C 13 175.015 0.3 . 1 . . . . A 35 MET C . 34578 1 365 . 1 . 1 35 35 MET CA C 13 57.052 0.3 . 1 . . . . A 35 MET CA . 34578 1 366 . 1 . 1 35 35 MET CB C 13 30.327 0.3 . 1 . . . . A 35 MET CB . 34578 1 367 . 1 . 1 35 35 MET CG C 13 30.342 0.3 . 1 . . . . A 35 MET CG . 34578 1 368 . 1 . 1 35 35 MET N N 15 116.884 0.3 . 1 . . . . A 35 MET N . 34578 1 369 . 1 . 1 36 36 VAL H H 1 8.610 0.020 . 1 . . . . A 36 VAL H . 34578 1 370 . 1 . 1 36 36 VAL HA H 1 3.527 0.020 . 1 . . . . A 36 VAL HA . 34578 1 371 . 1 . 1 36 36 VAL HB H 1 2.252 0.020 . 1 . . . . A 36 VAL HB . 34578 1 372 . 1 . 1 36 36 VAL HG11 H 1 0.854 0.020 . 2 . . . . A 36 VAL HG11 . 34578 1 373 . 1 . 1 36 36 VAL HG12 H 1 0.854 0.020 . 2 . . . . A 36 VAL HG12 . 34578 1 374 . 1 . 1 36 36 VAL HG13 H 1 0.854 0.020 . 2 . . . . A 36 VAL HG13 . 34578 1 375 . 1 . 1 36 36 VAL HG21 H 1 1.008 0.020 . 2 . . . . A 36 VAL HG21 . 34578 1 376 . 1 . 1 36 36 VAL HG22 H 1 1.008 0.020 . 2 . . . . A 36 VAL HG22 . 34578 1 377 . 1 . 1 36 36 VAL HG23 H 1 1.008 0.020 . 2 . . . . A 36 VAL HG23 . 34578 1 378 . 1 . 1 36 36 VAL C C 13 175.332 0.3 . 1 . . . . A 36 VAL C . 34578 1 379 . 1 . 1 36 36 VAL CA C 13 64.626 0.3 . 1 . . . . A 36 VAL CA . 34578 1 380 . 1 . 1 36 36 VAL CB C 13 28.870 0.3 . 1 . . . . A 36 VAL CB . 34578 1 381 . 1 . 1 36 36 VAL CG1 C 13 18.572 0.3 . 1 . . . . A 36 VAL CG1 . 34578 1 382 . 1 . 1 36 36 VAL CG2 C 13 20.476 0.3 . 1 . . . . A 36 VAL CG2 . 34578 1 383 . 1 . 1 36 36 VAL N N 15 117.421 0.3 . 1 . . . . A 36 VAL N . 34578 1 384 . 1 . 1 37 37 GLY H H 1 8.718 0.020 . 1 . . . . A 37 GLY H . 34578 1 385 . 1 . 1 37 37 GLY HA2 H 1 3.712 0.020 . 1 . . . . A 37 GLY HA2 . 34578 1 386 . 1 . 1 37 37 GLY HA3 H 1 3.712 0.020 . 1 . . . . A 37 GLY HA3 . 34578 1 387 . 1 . 1 37 37 GLY C C 13 172.332 0.3 . 1 . . . . A 37 GLY C . 34578 1 388 . 1 . 1 37 37 GLY CA C 13 45.095 0.3 . 1 . . . . A 37 GLY CA . 34578 1 389 . 1 . 1 37 37 GLY N N 15 105.701 0.3 . 1 . . . . A 37 GLY N . 34578 1 390 . 1 . 1 38 38 GLY H H 1 8.755 0.020 . 1 . . . . A 38 GLY H . 34578 1 391 . 1 . 1 38 38 GLY HA2 H 1 3.732 0.020 . 1 . . . . A 38 GLY HA2 . 34578 1 392 . 1 . 1 38 38 GLY HA3 H 1 3.732 0.020 . 1 . . . . A 38 GLY HA3 . 34578 1 393 . 1 . 1 38 38 GLY C C 13 171.780 0.3 . 1 . . . . A 38 GLY C . 34578 1 394 . 1 . 1 38 38 GLY CA C 13 44.939 0.3 . 1 . . . . A 38 GLY CA . 34578 1 395 . 1 . 1 38 38 GLY N N 15 107.935 0.3 . 1 . . . . A 38 GLY N . 34578 1 396 . 1 . 1 39 39 VAL H H 1 8.215 0.020 . 1 . . . . A 39 VAL H . 34578 1 397 . 1 . 1 39 39 VAL HA H 1 3.582 0.020 . 1 . . . . A 39 VAL HA . 34578 1 398 . 1 . 1 39 39 VAL HB H 1 2.266 0.020 . 1 . . . . A 39 VAL HB . 34578 1 399 . 1 . 1 39 39 VAL HG11 H 1 0.857 0.020 . 2 . . . . A 39 VAL HG11 . 34578 1 400 . 1 . 1 39 39 VAL HG12 H 1 0.857 0.020 . 2 . . . . A 39 VAL HG12 . 34578 1 401 . 1 . 1 39 39 VAL HG13 H 1 0.857 0.020 . 2 . . . . A 39 VAL HG13 . 34578 1 402 . 1 . 1 39 39 VAL HG21 H 1 1.035 0.020 . 2 . . . . A 39 VAL HG21 . 34578 1 403 . 1 . 1 39 39 VAL HG22 H 1 1.035 0.020 . 2 . . . . A 39 VAL HG22 . 34578 1 404 . 1 . 1 39 39 VAL HG23 H 1 1.035 0.020 . 2 . . . . A 39 VAL HG23 . 34578 1 405 . 1 . 1 39 39 VAL C C 13 176.332 0.3 . 1 . . . . A 39 VAL C . 34578 1 406 . 1 . 1 39 39 VAL CA C 13 64.542 0.3 . 1 . . . . A 39 VAL CA . 34578 1 407 . 1 . 1 39 39 VAL CB C 13 28.745 0.3 . 1 . . . . A 39 VAL CB . 34578 1 408 . 1 . 1 39 39 VAL CG1 C 13 18.757 0.3 . 1 . . . . A 39 VAL CG1 . 34578 1 409 . 1 . 1 39 39 VAL CG2 C 13 20.356 0.3 . 1 . . . . A 39 VAL CG2 . 34578 1 410 . 1 . 1 39 39 VAL N N 15 120.458 0.3 . 1 . . . . A 39 VAL N . 34578 1 411 . 1 . 1 40 40 VAL H H 1 8.522 0.020 . 1 . . . . A 40 VAL H . 34578 1 412 . 1 . 1 40 40 VAL HA H 1 3.469 0.020 . 1 . . . . A 40 VAL HA . 34578 1 413 . 1 . 1 40 40 VAL HB H 1 2.275 0.020 . 1 . . . . A 40 VAL HB . 34578 1 414 . 1 . 1 40 40 VAL HG11 H 1 0.810 0.020 . 2 . . . . A 40 VAL HG11 . 34578 1 415 . 1 . 1 40 40 VAL HG12 H 1 0.810 0.020 . 2 . . . . A 40 VAL HG12 . 34578 1 416 . 1 . 1 40 40 VAL HG13 H 1 0.810 0.020 . 2 . . . . A 40 VAL HG13 . 34578 1 417 . 1 . 1 40 40 VAL HG21 H 1 0.969 0.020 . 2 . . . . A 40 VAL HG21 . 34578 1 418 . 1 . 1 40 40 VAL HG22 H 1 0.969 0.020 . 2 . . . . A 40 VAL HG22 . 34578 1 419 . 1 . 1 40 40 VAL HG23 H 1 0.969 0.020 . 2 . . . . A 40 VAL HG23 . 34578 1 420 . 1 . 1 40 40 VAL C C 13 174.615 0.3 . 1 . . . . A 40 VAL C . 34578 1 421 . 1 . 1 40 40 VAL CA C 13 65.294 0.3 . 1 . . . . A 40 VAL CA . 34578 1 422 . 1 . 1 40 40 VAL CB C 13 28.757 0.3 . 1 . . . . A 40 VAL CB . 34578 1 423 . 1 . 1 40 40 VAL CG1 C 13 18.568 0.3 . 1 . . . . A 40 VAL CG1 . 34578 1 424 . 1 . 1 40 40 VAL CG2 C 13 20.139 0.3 . 1 . . . . A 40 VAL CG2 . 34578 1 425 . 1 . 1 40 40 VAL N N 15 122.090 0.3 . 1 . . . . A 40 VAL N . 34578 1 426 . 1 . 1 41 41 ILE H H 1 8.463 0.020 . 1 . . . . A 41 ILE H . 34578 1 427 . 1 . 1 41 41 ILE HA H 1 3.527 0.020 . 1 . . . . A 41 ILE HA . 34578 1 428 . 1 . 1 41 41 ILE HB H 1 1.920 0.020 . 1 . . . . A 41 ILE HB . 34578 1 429 . 1 . 1 41 41 ILE HG12 H 1 1.040 0.020 . 2 . . . . A 41 ILE HG12 . 34578 1 430 . 1 . 1 41 41 ILE HG13 H 1 1.753 0.020 . 2 . . . . A 41 ILE HG13 . 34578 1 431 . 1 . 1 41 41 ILE HG21 H 1 0.822 0.020 . 1 . . . . A 41 ILE HG21 . 34578 1 432 . 1 . 1 41 41 ILE HG22 H 1 0.822 0.020 . 1 . . . . A 41 ILE HG22 . 34578 1 433 . 1 . 1 41 41 ILE HG23 H 1 0.822 0.020 . 1 . . . . A 41 ILE HG23 . 34578 1 434 . 1 . 1 41 41 ILE HD11 H 1 0.720 0.020 . 1 . . . . A 41 ILE HD11 . 34578 1 435 . 1 . 1 41 41 ILE HD12 H 1 0.720 0.020 . 1 . . . . A 41 ILE HD12 . 34578 1 436 . 1 . 1 41 41 ILE HD13 H 1 0.720 0.020 . 1 . . . . A 41 ILE HD13 . 34578 1 437 . 1 . 1 41 41 ILE C C 13 174.886 0.3 . 1 . . . . A 41 ILE C . 34578 1 438 . 1 . 1 41 41 ILE CA C 13 63.071 0.3 . 1 . . . . A 41 ILE CA . 34578 1 439 . 1 . 1 41 41 ILE CB C 13 35.036 0.3 . 1 . . . . A 41 ILE CB . 34578 1 440 . 1 . 1 41 41 ILE CG1 C 13 27.072 0.3 . 1 . . . . A 41 ILE CG1 . 34578 1 441 . 1 . 1 41 41 ILE CG2 C 13 14.572 0.3 . 1 . . . . A 41 ILE CG2 . 34578 1 442 . 1 . 1 41 41 ILE CD1 C 13 10.031 0.3 . 1 . . . . A 41 ILE CD1 . 34578 1 443 . 1 . 1 41 41 ILE N N 15 118.239 0.3 . 1 . . . . A 41 ILE N . 34578 1 444 . 1 . 1 42 42 ALA H H 1 8.612 0.020 . 1 . . . . A 42 ALA H . 34578 1 445 . 1 . 1 42 42 ALA HA H 1 3.865 0.020 . 1 . . . . A 42 ALA HA . 34578 1 446 . 1 . 1 42 42 ALA HB1 H 1 1.395 0.020 . 1 . . . . A 42 ALA HB1 . 34578 1 447 . 1 . 1 42 42 ALA HB2 H 1 1.395 0.020 . 1 . . . . A 42 ALA HB2 . 34578 1 448 . 1 . 1 42 42 ALA HB3 H 1 1.395 0.020 . 1 . . . . A 42 ALA HB3 . 34578 1 449 . 1 . 1 42 42 ALA C C 13 175.982 0.3 . 1 . . . . A 42 ALA C . 34578 1 450 . 1 . 1 42 42 ALA CA C 13 53.306 0.3 . 1 . . . . A 42 ALA CA . 34578 1 451 . 1 . 1 42 42 ALA CB C 13 15.284 0.3 . 1 . . . . A 42 ALA CB . 34578 1 452 . 1 . 1 42 42 ALA N N 15 119.921 0.3 . 1 . . . . A 42 ALA N . 34578 1 453 . 1 . 1 43 43 THR H H 1 8.206 0.020 . 1 . . . . A 43 THR H . 34578 1 454 . 1 . 1 43 43 THR HA H 1 4.326 0.020 . 1 . . . . A 43 THR HA . 34578 1 455 . 1 . 1 43 43 THR HB H 1 3.616 0.020 . 1 . . . . A 43 THR HB . 34578 1 456 . 1 . 1 43 43 THR HG21 H 1 1.094 0.020 . 1 . . . . A 43 THR HG21 . 34578 1 457 . 1 . 1 43 43 THR HG22 H 1 1.094 0.020 . 1 . . . . A 43 THR HG22 . 34578 1 458 . 1 . 1 43 43 THR HG23 H 1 1.094 0.020 . 1 . . . . A 43 THR HG23 . 34578 1 459 . 1 . 1 43 43 THR C C 13 173.632 0.3 . 1 . . . . A 43 THR C . 34578 1 460 . 1 . 1 43 43 THR CA C 13 65.909 0.3 . 1 . . . . A 43 THR CA . 34578 1 461 . 1 . 1 43 43 THR CB C 13 66.046 0.3 . 1 . . . . A 43 THR CB . 34578 1 462 . 1 . 1 43 43 THR CG2 C 13 18.613 0.3 . 1 . . . . A 43 THR CG2 . 34578 1 463 . 1 . 1 43 43 THR N N 15 113.885 0.3 . 1 . . . . A 43 THR N . 34578 1 464 . 1 . 1 44 44 VAL H H 1 8.246 0.020 . 1 . . . . A 44 VAL H . 34578 1 465 . 1 . 1 44 44 VAL HA H 1 3.478 0.020 . 1 . . . . A 44 VAL HA . 34578 1 466 . 1 . 1 44 44 VAL HB H 1 2.269 0.020 . 1 . . . . A 44 VAL HB . 34578 1 467 . 1 . 1 44 44 VAL HG11 H 1 0.944 0.020 . 2 . . . . A 44 VAL HG11 . 34578 1 468 . 1 . 1 44 44 VAL HG12 H 1 0.944 0.020 . 2 . . . . A 44 VAL HG12 . 34578 1 469 . 1 . 1 44 44 VAL HG13 H 1 0.944 0.020 . 2 . . . . A 44 VAL HG13 . 34578 1 470 . 1 . 1 44 44 VAL HG21 H 1 0.988 0.020 . 2 . . . . A 44 VAL HG21 . 34578 1 471 . 1 . 1 44 44 VAL HG22 H 1 0.988 0.020 . 2 . . . . A 44 VAL HG22 . 34578 1 472 . 1 . 1 44 44 VAL HG23 H 1 0.988 0.020 . 2 . . . . A 44 VAL HG23 . 34578 1 473 . 1 . 1 44 44 VAL C C 13 176.349 0.3 . 1 . . . . A 44 VAL C . 34578 1 474 . 1 . 1 44 44 VAL CA C 13 64.918 0.3 . 1 . . . . A 44 VAL CA . 34578 1 475 . 1 . 1 44 44 VAL CB C 13 28.885 0.3 . 1 . . . . A 44 VAL CB . 34578 1 476 . 1 . 1 44 44 VAL CG1 C 13 18.965 0.3 . 1 . . . . A 44 VAL CG1 . 34578 1 477 . 1 . 1 44 44 VAL CG2 C 13 20.146 0.3 . 1 . . . . A 44 VAL CG2 . 34578 1 478 . 1 . 1 44 44 VAL N N 15 119.811 0.3 . 1 . . . . A 44 VAL N . 34578 1 479 . 1 . 1 45 45 ILE H H 1 8.450 0.020 . 1 . . . . A 45 ILE H . 34578 1 480 . 1 . 1 45 45 ILE HA H 1 3.533 0.020 . 1 . . . . A 45 ILE HA . 34578 1 481 . 1 . 1 45 45 ILE HB H 1 2.091 0.020 . 1 . . . . A 45 ILE HB . 34578 1 482 . 1 . 1 45 45 ILE HG12 H 1 1.067 0.020 . 2 . . . . A 45 ILE HG12 . 34578 1 483 . 1 . 1 45 45 ILE HG13 H 1 1.916 0.020 . 2 . . . . A 45 ILE HG13 . 34578 1 484 . 1 . 1 45 45 ILE HG21 H 1 0.849 0.020 . 1 . . . . A 45 ILE HG21 . 34578 1 485 . 1 . 1 45 45 ILE HG22 H 1 0.849 0.020 . 1 . . . . A 45 ILE HG22 . 34578 1 486 . 1 . 1 45 45 ILE HG23 H 1 0.849 0.020 . 1 . . . . A 45 ILE HG23 . 34578 1 487 . 1 . 1 45 45 ILE HD11 H 1 0.773 0.020 . 1 . . . . A 45 ILE HD11 . 34578 1 488 . 1 . 1 45 45 ILE HD12 H 1 0.773 0.020 . 1 . . . . A 45 ILE HD12 . 34578 1 489 . 1 . 1 45 45 ILE HD13 H 1 0.773 0.020 . 1 . . . . A 45 ILE HD13 . 34578 1 490 . 1 . 1 45 45 ILE C C 13 175.103 0.3 . 1 . . . . A 45 ILE C . 34578 1 491 . 1 . 1 45 45 ILE CA C 13 63.478 0.3 . 1 . . . . A 45 ILE CA . 34578 1 492 . 1 . 1 45 45 ILE CB C 13 34.685 0.3 . 1 . . . . A 45 ILE CB . 34578 1 493 . 1 . 1 45 45 ILE CG1 C 13 26.884 0.3 . 1 . . . . A 45 ILE CG1 . 34578 1 494 . 1 . 1 45 45 ILE CG2 C 13 14.583 0.3 . 1 . . . . A 45 ILE CG2 . 34578 1 495 . 1 . 1 45 45 ILE CD1 C 13 10.936 0.3 . 1 . . . . A 45 ILE CD1 . 34578 1 496 . 1 . 1 45 45 ILE N N 15 121.146 0.3 . 1 . . . . A 45 ILE N . 34578 1 497 . 1 . 1 46 46 VAL H H 1 8.619 0.020 . 1 . . . . A 46 VAL H . 34578 1 498 . 1 . 1 46 46 VAL HA H 1 3.527 0.020 . 1 . . . . A 46 VAL HA . 34578 1 499 . 1 . 1 46 46 VAL HB H 1 2.243 0.020 . 1 . . . . A 46 VAL HB . 34578 1 500 . 1 . 1 46 46 VAL HG11 H 1 0.846 0.020 . 2 . . . . A 46 VAL HG11 . 34578 1 501 . 1 . 1 46 46 VAL HG12 H 1 0.846 0.020 . 2 . . . . A 46 VAL HG12 . 34578 1 502 . 1 . 1 46 46 VAL HG13 H 1 0.846 0.020 . 2 . . . . A 46 VAL HG13 . 34578 1 503 . 1 . 1 46 46 VAL HG21 H 1 1.084 0.020 . 2 . . . . A 46 VAL HG21 . 34578 1 504 . 1 . 1 46 46 VAL HG22 H 1 1.084 0.020 . 2 . . . . A 46 VAL HG22 . 34578 1 505 . 1 . 1 46 46 VAL HG23 H 1 1.084 0.020 . 2 . . . . A 46 VAL HG23 . 34578 1 506 . 1 . 1 46 46 VAL C C 13 175.421 0.3 . 1 . . . . A 46 VAL C . 34578 1 507 . 1 . 1 46 46 VAL CA C 13 65.168 0.3 . 1 . . . . A 46 VAL CA . 34578 1 508 . 1 . 1 46 46 VAL CB C 13 28.900 0.3 . 1 . . . . A 46 VAL CB . 34578 1 509 . 1 . 1 46 46 VAL CG1 C 13 18.977 0.3 . 1 . . . . A 46 VAL CG1 . 34578 1 510 . 1 . 1 46 46 VAL CG2 C 13 21.024 0.3 . 1 . . . . A 46 VAL CG2 . 34578 1 511 . 1 . 1 46 46 VAL N N 15 119.642 0.3 . 1 . . . . A 46 VAL N . 34578 1 512 . 1 . 1 47 47 ILE H H 1 8.565 0.020 . 1 . . . . A 47 ILE H . 34578 1 513 . 1 . 1 47 47 ILE HA H 1 3.640 0.020 . 1 . . . . A 47 ILE HA . 34578 1 514 . 1 . 1 47 47 ILE HB H 1 1.946 0.020 . 1 . . . . A 47 ILE HB . 34578 1 515 . 1 . 1 47 47 ILE HG12 H 1 1.145 0.020 . 2 . . . . A 47 ILE HG12 . 34578 1 516 . 1 . 1 47 47 ILE HG13 H 1 2.015 0.020 . 2 . . . . A 47 ILE HG13 . 34578 1 517 . 1 . 1 47 47 ILE HG21 H 1 0.922 0.020 . 1 . . . . A 47 ILE HG21 . 34578 1 518 . 1 . 1 47 47 ILE HG22 H 1 0.922 0.020 . 1 . . . . A 47 ILE HG22 . 34578 1 519 . 1 . 1 47 47 ILE HG23 H 1 0.922 0.020 . 1 . . . . A 47 ILE HG23 . 34578 1 520 . 1 . 1 47 47 ILE HD11 H 1 0.815 0.020 . 1 . . . . A 47 ILE HD11 . 34578 1 521 . 1 . 1 47 47 ILE HD12 H 1 0.815 0.020 . 1 . . . . A 47 ILE HD12 . 34578 1 522 . 1 . 1 47 47 ILE HD13 H 1 0.815 0.020 . 1 . . . . A 47 ILE HD13 . 34578 1 523 . 1 . 1 47 47 ILE C C 13 174.982 0.3 . 1 . . . . A 47 ILE C . 34578 1 524 . 1 . 1 47 47 ILE CA C 13 63.009 0.3 . 1 . . . . A 47 ILE CA . 34578 1 525 . 1 . 1 47 47 ILE CB C 13 34.657 0.3 . 1 . . . . A 47 ILE CB . 34578 1 526 . 1 . 1 47 47 ILE CG1 C 13 26.876 0.3 . 1 . . . . A 47 ILE CG1 . 34578 1 527 . 1 . 1 47 47 ILE CG2 C 13 14.804 0.3 . 1 . . . . A 47 ILE CG2 . 34578 1 528 . 1 . 1 47 47 ILE CD1 C 13 11.026 0.3 . 1 . . . . A 47 ILE CD1 . 34578 1 529 . 1 . 1 47 47 ILE N N 15 117.494 0.3 . 1 . . . . A 47 ILE N . 34578 1 530 . 1 . 1 48 48 THR H H 1 8.018 0.020 . 1 . . . . A 48 THR H . 34578 1 531 . 1 . 1 48 48 THR HA H 1 4.326 0.020 . 1 . . . . A 48 THR HA . 34578 1 532 . 1 . 1 48 48 THR HB H 1 3.672 0.020 . 1 . . . . A 48 THR HB . 34578 1 533 . 1 . 1 48 48 THR HG21 H 1 1.128 0.020 . 1 . . . . A 48 THR HG21 . 34578 1 534 . 1 . 1 48 48 THR HG22 H 1 1.128 0.020 . 1 . . . . A 48 THR HG22 . 34578 1 535 . 1 . 1 48 48 THR HG23 H 1 1.128 0.020 . 1 . . . . A 48 THR HG23 . 34578 1 536 . 1 . 1 48 48 THR C C 13 173.634 0.3 . 1 . . . . A 48 THR C . 34578 1 537 . 1 . 1 48 48 THR CA C 13 63.228 0.3 . 1 . . . . A 48 THR CA . 34578 1 538 . 1 . 1 48 48 THR CB C 13 65.637 0.3 . 1 . . . . A 48 THR CB . 34578 1 539 . 1 . 1 48 48 THR CG2 C 13 18.932 0.3 . 1 . . . . A 48 THR CG2 . 34578 1 540 . 1 . 1 48 48 THR N N 15 110.032 0.3 . 1 . . . . A 48 THR N . 34578 1 541 . 1 . 1 49 49 LEU H H 1 8.137 0.020 . 1 . . . . A 49 LEU H . 34578 1 542 . 1 . 1 49 49 LEU HA H 1 4.264 0.020 . 1 . . . . A 49 LEU HA . 34578 1 543 . 1 . 1 49 49 LEU HB2 H 1 2.021 0.020 . 2 . . . . A 49 LEU HB2 . 34578 1 544 . 1 . 1 49 49 LEU HB3 H 1 1.911 0.020 . 2 . . . . A 49 LEU HB3 . 34578 1 545 . 1 . 1 49 49 LEU HG H 1 1.563 0.020 . 1 . . . . A 49 LEU HG . 34578 1 546 . 1 . 1 49 49 LEU HD11 H 1 0.879 0.020 . 2 . . . . A 49 LEU HD11 . 34578 1 547 . 1 . 1 49 49 LEU HD12 H 1 0.879 0.020 . 2 . . . . A 49 LEU HD12 . 34578 1 548 . 1 . 1 49 49 LEU HD13 H 1 0.879 0.020 . 2 . . . . A 49 LEU HD13 . 34578 1 549 . 1 . 1 49 49 LEU HD21 H 1 0.871 0.020 . 2 . . . . A 49 LEU HD21 . 34578 1 550 . 1 . 1 49 49 LEU HD22 H 1 0.871 0.020 . 2 . . . . A 49 LEU HD22 . 34578 1 551 . 1 . 1 49 49 LEU HD23 H 1 0.871 0.020 . 2 . . . . A 49 LEU HD23 . 34578 1 552 . 1 . 1 49 49 LEU C C 13 175.521 0.3 . 1 . . . . A 49 LEU C . 34578 1 553 . 1 . 1 49 49 LEU CA C 13 53.901 0.3 . 1 . . . . A 49 LEU CA . 34578 1 554 . 1 . 1 49 49 LEU CB C 13 39.286 0.3 . 1 . . . . A 49 LEU CB . 34578 1 555 . 1 . 1 49 49 LEU CD1 C 13 20.373 0.3 . 1 . . . . A 49 LEU CD1 . 34578 1 556 . 1 . 1 49 49 LEU CD2 C 13 23.301 0.3 . 1 . . . . A 49 LEU CD2 . 34578 1 557 . 1 . 1 49 49 LEU N N 15 118.463 0.3 . 1 . . . . A 49 LEU N . 34578 1 558 . 1 . 1 50 50 VAL H H 1 7.828 0.020 . 1 . . . . A 50 VAL H . 34578 1 559 . 1 . 1 50 50 VAL HA H 1 3.552 0.020 . 1 . . . . A 50 VAL HA . 34578 1 560 . 1 . 1 50 50 VAL HB H 1 2.399 0.020 . 1 . . . . A 50 VAL HB . 34578 1 561 . 1 . 1 50 50 VAL HG11 H 1 0.927 0.020 . 2 . . . . A 50 VAL HG11 . 34578 1 562 . 1 . 1 50 50 VAL HG12 H 1 0.927 0.020 . 2 . . . . A 50 VAL HG12 . 34578 1 563 . 1 . 1 50 50 VAL HG13 H 1 0.927 0.020 . 2 . . . . A 50 VAL HG13 . 34578 1 564 . 1 . 1 50 50 VAL HG21 H 1 1.067 0.020 . 2 . . . . A 50 VAL HG21 . 34578 1 565 . 1 . 1 50 50 VAL HG22 H 1 1.067 0.020 . 2 . . . . A 50 VAL HG22 . 34578 1 566 . 1 . 1 50 50 VAL HG23 H 1 1.067 0.020 . 2 . . . . A 50 VAL HG23 . 34578 1 567 . 1 . 1 50 50 VAL C C 13 173.534 0.3 . 1 . . . . A 50 VAL C . 34578 1 568 . 1 . 1 50 50 VAL CA C 13 60.911 0.3 . 1 . . . . A 50 VAL CA . 34578 1 569 . 1 . 1 50 50 VAL CB C 13 28.791 0.3 . 1 . . . . A 50 VAL CB . 34578 1 570 . 1 . 1 50 50 VAL CG1 C 13 19.264 0.3 . 1 . . . . A 50 VAL CG1 . 34578 1 571 . 1 . 1 50 50 VAL CG2 C 13 20.483 0.3 . 1 . . . . A 50 VAL CG2 . 34578 1 572 . 1 . 1 50 50 VAL N N 15 114.809 0.3 . 1 . . . . A 50 VAL N . 34578 1 573 . 1 . 1 51 51 MET H H 1 8.062 0.020 . 1 . . . . A 51 MET H . 34578 1 574 . 1 . 1 51 51 MET HA H 1 4.253 0.020 . 1 . . . . A 51 MET HA . 34578 1 575 . 1 . 1 51 51 MET HB2 H 1 2.307 0.020 . 2 . . . . A 51 MET HB2 . 34578 1 576 . 1 . 1 51 51 MET HB3 H 1 2.012 0.020 . 2 . . . . A 51 MET HB3 . 34578 1 577 . 1 . 1 51 51 MET HG2 H 1 2.704 0.020 . 1 . . . . A 51 MET HG2 . 34578 1 578 . 1 . 1 51 51 MET HG3 H 1 2.704 0.020 . 1 . . . . A 51 MET HG3 . 34578 1 579 . 1 . 1 51 51 MET C C 13 175.965 0.3 . 1 . . . . A 51 MET C . 34578 1 580 . 1 . 1 51 51 MET CA C 13 53.212 0.3 . 1 . . . . A 51 MET CA . 34578 1 581 . 1 . 1 51 51 MET CB C 13 29.590 0.3 . 1 . . . . A 51 MET CB . 34578 1 582 . 1 . 1 51 51 MET CG C 13 30.442 0.3 . 1 . . . . A 51 MET CG . 34578 1 583 . 1 . 1 51 51 MET N N 15 119.491 0.3 . 1 . . . . A 51 MET N . 34578 1 584 . 1 . 1 53 53 LYS H H 1 8.223 0.020 . 1 . . . . A 53 LYS H . 34578 1 585 . 1 . 1 53 53 LYS HA H 1 4.403 0.020 . 1 . . . . A 53 LYS HA . 34578 1 586 . 1 . 1 53 53 LYS HB2 H 1 2.052 0.020 . 2 . . . . A 53 LYS HB2 . 34578 1 587 . 1 . 1 53 53 LYS HB3 H 1 1.967 0.020 . 2 . . . . A 53 LYS HB3 . 34578 1 588 . 1 . 1 53 53 LYS HG2 H 1 1.626 0.020 . 1 . . . . A 53 LYS HG2 . 34578 1 589 . 1 . 1 53 53 LYS HG3 H 1 1.626 0.020 . 1 . . . . A 53 LYS HG3 . 34578 1 590 . 1 . 1 53 53 LYS HD2 H 1 1.803 0.020 . 1 . . . . A 53 LYS HD2 . 34578 1 591 . 1 . 1 53 53 LYS HD3 H 1 1.803 0.020 . 1 . . . . A 53 LYS HD3 . 34578 1 592 . 1 . 1 53 53 LYS HE2 H 1 3.084 0.020 . 2 . . . . A 53 LYS HE2 . 34578 1 593 . 1 . 1 53 53 LYS HE3 H 1 3.008 0.020 . 2 . . . . A 53 LYS HE3 . 34578 1 594 . 1 . 1 53 53 LYS C C 13 173.984 0.3 . 1 . . . . A 53 LYS C . 34578 1 595 . 1 . 1 53 53 LYS CA C 13 53.337 0.3 . 1 . . . . A 53 LYS CA . 34578 1 596 . 1 . 1 53 53 LYS CB C 13 30.165 0.3 . 1 . . . . A 53 LYS CB . 34578 1 597 . 1 . 1 53 53 LYS CG C 13 22.086 0.3 . 1 . . . . A 53 LYS CG . 34578 1 598 . 1 . 1 53 53 LYS CD C 13 26.476 0.3 . 1 . . . . A 53 LYS CD . 34578 1 599 . 1 . 1 53 53 LYS CE C 13 39.273 0.3 . 1 . . . . A 53 LYS CE . 34578 1 600 . 1 . 1 53 53 LYS N N 15 119.722 0.3 . 1 . . . . A 53 LYS N . 34578 1 601 . 1 . 1 54 54 LYS H H 1 8.321 0.020 . 1 . . . . A 54 LYS H . 34578 1 602 . 1 . 1 54 54 LYS HA H 1 4.304 0.020 . 1 . . . . A 54 LYS HA . 34578 1 603 . 1 . 1 54 54 LYS HB2 H 1 2.052 0.020 . 2 . . . . A 54 LYS HB2 . 34578 1 604 . 1 . 1 54 54 LYS HB3 H 1 1.961 0.020 . 2 . . . . A 54 LYS HB3 . 34578 1 605 . 1 . 1 54 54 LYS HG2 H 1 1.541 0.020 . 1 . . . . A 54 LYS HG2 . 34578 1 606 . 1 . 1 54 54 LYS HG3 H 1 1.541 0.020 . 1 . . . . A 54 LYS HG3 . 34578 1 607 . 1 . 1 54 54 LYS HD2 H 1 1.799 0.020 . 1 . . . . A 54 LYS HD2 . 34578 1 608 . 1 . 1 54 54 LYS HD3 H 1 1.799 0.020 . 1 . . . . A 54 LYS HD3 . 34578 1 609 . 1 . 1 54 54 LYS HE2 H 1 3.070 0.020 . 2 . . . . A 54 LYS HE2 . 34578 1 610 . 1 . 1 54 54 LYS HE3 H 1 3.013 0.020 . 2 . . . . A 54 LYS HE3 . 34578 1 611 . 1 . 1 54 54 LYS C C 13 172.866 0.3 . 1 . . . . A 54 LYS C . 34578 1 612 . 1 . 1 54 54 LYS CA C 13 53.744 0.3 . 1 . . . . A 54 LYS CA . 34578 1 613 . 1 . 1 54 54 LYS CB C 13 30.165 0.3 . 1 . . . . A 54 LYS CB . 34578 1 614 . 1 . 1 54 54 LYS CG C 13 21.996 0.3 . 1 . . . . A 54 LYS CG . 34578 1 615 . 1 . 1 54 54 LYS CD C 13 26.312 0.3 . 1 . . . . A 54 LYS CD . 34578 1 616 . 1 . 1 54 54 LYS CE C 13 39.464 0.3 . 1 . . . . A 54 LYS CE . 34578 1 617 . 1 . 1 54 54 LYS N N 15 122.716 0.3 . 1 . . . . A 54 LYS N . 34578 1 618 . 1 . 1 55 55 LYS H H 1 7.943 0.020 . 1 . . . . A 55 LYS H . 34578 1 619 . 1 . 1 55 55 LYS HA H 1 4.241 0.020 . 1 . . . . A 55 LYS HA . 34578 1 620 . 1 . 1 55 55 LYS HB2 H 1 1.953 0.020 . 2 . . . . A 55 LYS HB2 . 34578 1 621 . 1 . 1 55 55 LYS HB3 H 1 1.876 0.020 . 2 . . . . A 55 LYS HB3 . 34578 1 622 . 1 . 1 55 55 LYS HG2 H 1 1.635 0.020 . 2 . . . . A 55 LYS HG2 . 34578 1 623 . 1 . 1 55 55 LYS HG3 H 1 1.563 0.020 . 2 . . . . A 55 LYS HG3 . 34578 1 624 . 1 . 1 55 55 LYS HD2 H 1 1.803 0.020 . 1 . . . . A 55 LYS HD2 . 34578 1 625 . 1 . 1 55 55 LYS HD3 H 1 1.803 0.020 . 1 . . . . A 55 LYS HD3 . 34578 1 626 . 1 . 1 55 55 LYS HE2 H 1 3.116 0.020 . 1 . . . . A 55 LYS HE2 . 34578 1 627 . 1 . 1 55 55 LYS HE3 H 1 3.116 0.020 . 1 . . . . A 55 LYS HE3 . 34578 1 628 . 1 . 1 55 55 LYS CA C 13 55.246 0.3 . 1 . . . . A 55 LYS CA . 34578 1 629 . 1 . 1 55 55 LYS CB C 13 30.937 0.3 . 1 . . . . A 55 LYS CB . 34578 1 630 . 1 . 1 55 55 LYS CG C 13 22.188 0.3 . 1 . . . . A 55 LYS CG . 34578 1 631 . 1 . 1 55 55 LYS CD C 13 26.581 0.3 . 1 . . . . A 55 LYS CD . 34578 1 632 . 1 . 1 55 55 LYS CE C 13 39.597 0.3 . 1 . . . . A 55 LYS CE . 34578 1 633 . 1 . 1 55 55 LYS N N 15 107.721 0.3 . 1 . . . . A 55 LYS N . 34578 1 stop_ save_