data_52188 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 52188 _Entry.Title ; Synthetic Ramoplanin A2 Analogue ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2023-10-23 _Entry.Accession_date 2023-10-23 _Entry.Last_release_date 2023-11-01 _Entry.Original_release_date 2023-11-01 _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 _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 James Swarbrick . D. . . 52188 2 Edward Marschall . . . . 52188 3 Alasdiar McKay . . . . 52188 4 Max Cryle . J. . . 52188 5 Tulien Tailhades . . . . 52188 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Monash Biomedicine Discovery Institute, Department of Biochemistry and Molecular Biology' . 52188 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 3 52188 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 74 52188 '1H chemical shifts' 351 52188 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2023-12-27 . original BMRB . 52188 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 52188 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 38131086 _Citation.DOI 10.1039/D3SC01944F _Citation.Full_citation . _Citation.Title ; Synthetic ramoplanin analogues are accessible by effective incorporation of arylglycines in solid-phase peptide synthesis ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Chem. Sci.' _Citation.Journal_name_full 'Chemical Science' _Citation.Journal_volume 15 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN 2041-6520 _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 195 _Citation.Page_last 203 _Citation.Year 2023 _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 Edward Marschall . . . . 52188 1 2 Cass Rachel . . . . 52188 1 3 Prasad Komal . . . . 52188 1 4 Swarbrick James . D. . . 52188 1 5 McKay Alasdair . . . . 52188 1 6 Jennifer Payne . A. . . 52188 1 7 Max Cryle . J. . . 52188 1 8 Julien Tailhades . . . . 52188 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Antibiotic peptide' 52188 1 'Ramoplanin A2' 52188 1 'Synthetic peptide' 52188 1 arylglycine 52188 1 'non ribosomal peptide' 52188 1 'solid phase peptide synthesis' 52188 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 52188 _Assembly.ID 1 _Assembly.Name 'Ramoplanin analog' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _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 'Ramoplanin analog' 1 $entity_1 . . yes na no no . . . 52188 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 52188 _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 . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; XNXXXXXXTFXXXXGLXX ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer yes _Entity.Nstd_chirality yes _Entity.Nstd_linkage yes _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 18 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'Synthetic analogue of Ramoplanin A2' _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 . 6NA . 52188 1 2 . ASN . 52188 1 3 . DPP . 52188 1 4 . DGH . 52188 1 5 . ORD . 52188 1 6 . DTH . 52188 1 7 . D4P . 52188 1 8 . DGH . 52188 1 9 . THR . 52188 1 10 . PHE . 52188 1 11 . ORD . 52188 1 12 . D4P . 52188 1 13 . DTH . 52188 1 14 . D4P . 52188 1 15 . GLY . 52188 1 16 . LEU . 52188 1 17 . DAL . 52188 1 18 . D4P . 52188 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 . 6NA 1 1 52188 1 . ASN 2 2 52188 1 . DPP 3 3 52188 1 . DGH 4 4 52188 1 . ORD 5 5 52188 1 . DTH 6 6 52188 1 . D4P 7 7 52188 1 . DGH 8 8 52188 1 . THR 9 9 52188 1 . PHE 10 10 52188 1 . ORD 11 11 52188 1 . D4P 12 12 52188 1 . DTH 13 13 52188 1 . D4P 14 14 52188 1 . GLY 15 15 52188 1 . LEU 16 16 52188 1 . DAL 17 17 52188 1 . D4P 18 18 52188 1 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 52188 _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 . 1865 organism . Actinoplanes Actinoplanes . . Bacteria . Actinoplanes . . . . . . . . . . . . . . 52188 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 52188 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'chemical synthesis' . . . . . . . . . . . . . . . . 52188 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_6NA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_6NA _Chem_comp.Entry_ID 52188 _Chem_comp.ID 6NA _Chem_comp.Provenance PDB _Chem_comp.Name 'HEXANOIC ACID' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code 6NA _Chem_comp.PDB_code 6NA _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code 6NA _Chem_comp.Number_atoms_all 20 _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/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8) _Chem_comp.Mon_nstd_flag no _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 H12 O2' _Chem_comp.Formula_weight 116.158 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 2IWZ _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 CCCCCC(=O)O SMILES 'OpenEye OEToolkits' 1.5.0 52188 6NA CCCCCC(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 52188 6NA CCCCCC(O)=O SMILES CACTVS 3.341 52188 6NA CCCCCC(O)=O SMILES_CANONICAL CACTVS 3.341 52188 6NA FUZZWVXGSFPDMH-UHFFFAOYSA-N InChIKey InChI 1.03 52188 6NA InChI=1S/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8) InChI InChI 1.03 52188 6NA O=C(O)CCCCC SMILES ACDLabs 10.04 52188 6NA 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 'hexanoic acid' 'SYSTEMATIC NAME' ACDLabs 10.04 52188 6NA 'hexanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 52188 6NA 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 CA CA CA CA . C . . N 0 . . . 1 N N . . . . 28.870 . 29.167 . 23.565 . -0.844 -0.723 0.000 1 . 52188 6NA C C C C . C . . N 0 . . . 1 N N . . . . 27.909 . 29.354 . 22.414 . -2.156 0.018 0.000 2 . 52188 6NA O O O O . O . . N 0 . . . 1 N N . . . . 27.072 . 28.494 . 22.217 . -2.168 1.226 0.000 3 . 52188 6NA CB CB CB CB . C . . N 0 . . . 1 N N . . . . 28.153 . 29.291 . 24.906 . 0.310 0.283 0.000 4 . 52188 6NA CG CG CG CG . C . . N 0 . . . 1 N N . . . . 27.294 . 30.553 . 24.958 . 1.642 -0.469 0.000 5 . 52188 6NA CD CD CD CD . C . . N 0 . . . 1 N N . . . . 27.967 . 31.734 . 25.635 . 2.795 0.536 0.000 6 . 52188 6NA C6 C6 C6 C6 . C . . N 0 . . . 1 N N . . . . 26.972 . 32.872 . 25.704 . 4.128 -0.216 0.000 7 . 52188 6NA OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . 28.023 . 30.757 . 21.430 . -3.312 -0.664 0.000 8 . 52188 6NA HAC1 HAC1 HAC1 1HAC . H . . N 0 . . . 0 N N . . . . 29.642 . 29.949 . 23.507 . -0.780 -1.349 -0.890 9 . 52188 6NA HAC2 HAC2 HAC2 2HAC . H . . N 0 . . . 0 N N . . . . 29.322 . 28.167 . 23.493 . -0.780 -1.349 0.890 10 . 52188 6NA HBC1 HBC1 HBC1 1HBC . H . . N 0 . . . 0 N N . . . . 28.909 . 29.350 . 25.702 . 0.246 0.909 0.890 11 . 52188 6NA HBC2 HBC2 HBC2 2HBC . H . . N 0 . . . 0 N N . . . . 27.505 . 28.413 . 25.046 . 0.246 0.909 -0.890 12 . 52188 6NA HGC1 HGC1 HGC1 1HGC . H . . N 0 . . . 0 N N . . . . 26.402 . 30.308 . 25.554 . 1.706 -1.095 -0.890 13 . 52188 6NA HGC2 HGC2 HGC2 2HGC . H . . N 0 . . . 0 N N . . . . 27.057 . 30.845 . 23.924 . 1.706 -1.095 0.890 14 . 52188 6NA HDC1 HDC1 HDC1 1HDC . H . . N 0 . . . 0 N N . . . . 28.855 . 32.042 . 25.064 . 2.731 1.162 0.890 15 . 52188 6NA HDC2 HDC2 HDC2 2HDC . H . . N 0 . . . 0 N N . . . . 28.284 . 31.452 . 26.650 . 2.731 1.162 -0.890 16 . 52188 6NA H6C1 H6C1 H6C1 1H6C . H . . N 0 . . . 0 N N . . . . 26.054 . 32.589 . 25.167 . 4.191 -0.842 0.890 17 . 52188 6NA H6C2 H6C2 H6C2 2H6C . H . . N 0 . . . 0 N N . . . . 27.408 . 33.769 . 25.239 . 4.191 -0.842 -0.890 18 . 52188 6NA H6C3 H6C3 H6C3 3H6C . H . . N 0 . . . 0 N N . . . . 26.731 . 33.085 . 26.756 . 4.949 0.500 0.000 19 . 52188 6NA HXT HXT HXT HXT . H . . N 0 . . . 1 N N . . . . 27.354 . 30.727 . 20.756 . -4.154 -0.189 0.000 20 . 52188 6NA 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 CA C N N 1 . 52188 6NA 2 . SING CA CB N N 2 . 52188 6NA 3 . SING CA HAC1 N N 3 . 52188 6NA 4 . SING CA HAC2 N N 4 . 52188 6NA 5 . DOUB C O N N 5 . 52188 6NA 6 . SING C OXT N N 6 . 52188 6NA 7 . SING CB CG N N 7 . 52188 6NA 8 . SING CB HBC1 N N 8 . 52188 6NA 9 . SING CB HBC2 N N 9 . 52188 6NA 10 . SING CG CD N N 10 . 52188 6NA 11 . SING CG HGC1 N N 11 . 52188 6NA 12 . SING CG HGC2 N N 12 . 52188 6NA 13 . SING CD C6 N N 13 . 52188 6NA 14 . SING CD HDC1 N N 14 . 52188 6NA 15 . SING CD HDC2 N N 15 . 52188 6NA 16 . SING C6 H6C1 N N 16 . 52188 6NA 17 . SING C6 H6C2 N N 17 . 52188 6NA 18 . SING C6 H6C3 N N 18 . 52188 6NA 19 . SING OXT HXT N N 19 . 52188 6NA stop_ save_ save_chem_comp_DPP _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DPP _Chem_comp.Entry_ID 52188 _Chem_comp.ID DPP _Chem_comp.Provenance PDB _Chem_comp.Name 'DIAMINOPROPANOIC ACID' _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code DPP _Chem_comp.PDB_code DPP _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code A _Chem_comp.Three_letter_code DPP _Chem_comp.Number_atoms_all 15 _Chem_comp.Number_atoms_nh 7 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7)/t2-/m0/s1 _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID ALA _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C3 H8 N2 O2' _Chem_comp.Formula_weight 104.108 _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 1B5H _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)N SMILES 'OpenEye OEToolkits' 1.7.2 52188 DPP C([C@@H](C(=O)O)N)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.2 52188 DPP InChI=1S/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7)/t2-/m0/s1 InChI InChI 1.03 52188 DPP NC[C@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.370 52188 DPP NC[CH](N)C(O)=O SMILES CACTVS 3.370 52188 DPP O=C(O)C(N)CN SMILES ACDLabs 12.01 52188 DPP PECYZEOJVXMISF-REOHCLBHSA-N InChIKey InChI 1.03 52188 DPP stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2S)-2,3-bis(azanyl)propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.2 52188 DPP 3-amino-L-alanine 'SYSTEMATIC NAME' ACDLabs 12.01 52188 DPP 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 N N . . . . 5.029 . 19.606 . 15.407 . 0.669 1.513 -0.385 1 . 52188 DPP CA CA CA CA . C . . S 0 . . . 1 N N . . . . 3.973 . 20.281 . 16.140 . 0.280 0.099 -0.471 2 . 52188 DPP C C C C . C . . N 0 . . . 1 N N . . . . 2.638 . 20.279 . 15.427 . -1.147 -0.058 -0.013 3 . 52188 DPP O O O O . O . . N 0 . . . 1 N N . . . . 2.622 . 20.568 . 14.223 . -1.659 0.795 0.673 4 . 52188 DPP CB CB CB CB . C . . N 0 . . . 1 N N . . . . 4.334 . 21.765 . 16.379 . 1.197 -0.738 0.423 5 . 52188 DPP NG NG NG NG . N . . N 0 . . . 1 N N . . . . 5.270 . 21.745 . 17.512 . 2.598 -0.493 0.054 6 . 52188 DPP OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . 1.558 . 19.913 . 16.128 . -1.850 -1.145 -0.367 7 . 52188 DPP H H H HN1 . H . . N 0 . . . 1 N N . . . . 5.878 . 19.645 . 15.933 . 0.120 2.078 -1.015 8 . 52188 DPP H2 H2 H2 HN2 . H . . N 0 . . . 1 N Y . . . . 4.773 . 18.651 . 15.258 . 0.594 1.851 0.563 9 . 52188 DPP HA HA HA HA . H . . N 0 . . . 1 N N . . . . 3.883 . 19.716 . 17.080 . 0.370 -0.241 -1.503 10 . 52188 DPP HB2 HB2 HB2 HB1 . H . . N 0 . . . 1 N N . . . . 4.802 . 22.207 . 15.487 . 1.042 -0.459 1.465 11 . 52188 DPP HB3 HB3 HB3 HB2 . H . . N 0 . . . 1 N N . . . . 3.438 . 22.357 . 16.617 . 0.967 -1.795 0.291 12 . 52188 DPP HG1 HG1 HG1 HG1 . H . . N 0 . . . 1 N N . . . . 5.552 . 22.680 . 17.729 . 2.818 0.491 0.105 13 . 52188 DPP HG2 HG2 HG2 HG2 . H . . N 0 . . . 1 N N . . . . 4.821 . 21.340 . 18.308 . 3.224 -1.034 0.630 14 . 52188 DPP HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . 0.796 . 19.912 . 15.560 . -2.762 -1.202 -0.050 15 . 52188 DPP 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 N N 1 . 52188 DPP 2 . SING N H N N 2 . 52188 DPP 3 . SING N H2 N N 3 . 52188 DPP 4 . SING CA C N N 4 . 52188 DPP 5 . SING CA CB N N 5 . 52188 DPP 6 . SING CA HA N N 6 . 52188 DPP 7 . DOUB C O N N 7 . 52188 DPP 8 . SING C OXT N N 8 . 52188 DPP 9 . SING CB NG N N 9 . 52188 DPP 10 . SING CB HB2 N N 10 . 52188 DPP 11 . SING CB HB3 N N 11 . 52188 DPP 12 . SING NG HG1 N N 12 . 52188 DPP 13 . SING NG HG2 N N 13 . 52188 DPP 14 . SING OXT HXT N N 14 . 52188 DPP stop_ save_ save_chem_comp_ORD _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ORD _Chem_comp.Entry_ID 52188 _Chem_comp.ID ORD _Chem_comp.Provenance PDB _Chem_comp.Name D-ORNITHINE _Chem_comp.Type 'D-PEPTIDE LINKING' _Chem_comp.BMRB_code ORD _Chem_comp.PDB_code ORD _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code ORD _Chem_comp.Number_atoms_all 21 _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/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m1/s1 _Chem_comp.Mon_nstd_flag no _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 H12 N2 O2' _Chem_comp.Formula_weight 132.161 _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 1DSR _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 AHLPHDHHMVZTML-SCSAIBSYSA-N InChIKey InChI 1.03 52188 ORD C(CC(C(=O)O)N)CN SMILES 'OpenEye OEToolkits' 1.6.1 52188 ORD C(C[C@H](C(=O)O)N)CN SMILES_CANONICAL 'OpenEye OEToolkits' 1.6.1 52188 ORD InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m1/s1 InChI InChI 1.03 52188 ORD NCCC[C@@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.352 52188 ORD NCCC[CH](N)C(O)=O SMILES CACTVS 3.352 52188 ORD O=C(O)C(N)CCCN SMILES ACDLabs 10.04 52188 ORD 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)-2,5-diaminopentanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.6.1 52188 ORD D-ornithine 'SYSTEMATIC NAME' ACDLabs 10.04 52188 ORD 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 N N . . . . 21.260 . 24.134 . 16.013 . -0.758 1.774 0.274 1 . 52188 ORD CA CA CA CA . C . . R 0 . . . 1 N N . . . . 22.332 . 23.116 . 15.912 . -0.782 0.321 0.488 2 . 52188 ORD CB CB CB CB . C . . N 0 . . . 1 N N . . . . 23.067 . 23.216 . 14.545 . 0.368 -0.327 -0.286 3 . 52188 ORD CG CG CG CG . C . . N 0 . . . 1 N N . . . . 23.847 . 24.521 . 14.261 . 1.703 0.146 0.294 4 . 52188 ORD CD CD CD CD . C . . N 0 . . . 1 N N . . . . 24.468 . 24.535 . 12.855 . 2.853 -0.502 -0.479 5 . 52188 ORD NE NE NE NE . N . . N 0 . . . 1 N N . . . . 25.091 . 25.853 . 12.605 . 4.135 -0.049 0.078 6 . 52188 ORD O O O O . O . . N 0 . . . 1 N N . . . . 20.797 . 21.414 . 15.164 . -2.762 0.392 -0.787 7 . 52188 ORD OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . 22.101 . 20.852 . 16.914 . -2.518 -1.434 0.435 8 . 52188 ORD C C C C . C . . N 0 . . . 1 N N . . . . 21.664 . 21.719 . 15.988 . -2.093 -0.237 -0.002 9 . 52188 ORD H H H H . H . . N 0 . . . 1 N N . . . . 21.107 . 24.363 . 16.974 . -0.860 1.997 -0.705 10 . 52188 ORD H2 H2 H2 H2 . H . . N 0 . . . 1 N N . . . . 21.533 . 24.956 . 15.514 . -1.468 2.232 0.825 11 . 52188 ORD HA HA HA HA . H . . N 0 . . . 1 N N . . . . 23.058 . 23.275 . 16.723 . -0.670 0.108 1.551 12 . 52188 ORD HB2 HB2 HB2 HB2 . H . . N 0 . . . 1 N N . . . . 23.794 . 22.392 . 14.509 . 0.299 -1.411 -0.200 13 . 52188 ORD HB3 HB3 HB3 HB3 . H . . N 0 . . . 1 N N . . . . 22.272 . 23.182 . 13.785 . 0.307 -0.041 -1.336 14 . 52188 ORD HG2 HG2 HG2 HG2 . H . . N 0 . . . 1 N N . . . . 23.152 . 25.369 . 14.345 . 1.773 1.230 0.208 15 . 52188 ORD HG3 HG3 HG3 HG3 . H . . N 0 . . . 1 N N . . . . 24.665 . 24.592 . 14.993 . 1.765 -0.140 1.344 16 . 52188 ORD HD2 HD2 HD2 HD2 . H . . N 0 . . . 1 N N . . . . 25.233 . 23.748 . 12.784 . 2.783 -1.587 -0.393 17 . 52188 ORD HD3 HD3 HD3 HD3 . H . . N 0 . . . 1 N N . . . . 23.684 . 24.352 . 12.106 . 2.792 -0.217 -1.529 18 . 52188 ORD HE1 HE1 HE1 HE1 . H . . N 0 . . . 1 N N . . . . 25.232 . 26.326 . 13.475 . 4.189 -0.245 1.066 19 . 52188 ORD HE2 HE2 HE2 HE2 . H . . N 0 . . . 1 N N . . . . 25.972 . 25.724 . 12.150 . 4.911 -0.463 -0.416 20 . 52188 ORD HXT HXT HXT HXT . H . . N 0 . . . 1 N N . . . . 21.645 . 20.025 . 16.814 . -3.365 -1.750 0.093 21 . 52188 ORD 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 N N 1 . 52188 ORD 2 . SING CA CB N N 2 . 52188 ORD 3 . SING CA C N N 3 . 52188 ORD 4 . SING CB CG N N 4 . 52188 ORD 5 . SING CG CD N N 5 . 52188 ORD 6 . SING CD NE N N 6 . 52188 ORD 7 . DOUB C O N N 7 . 52188 ORD 8 . SING C OXT N N 8 . 52188 ORD 9 . SING N H N N 9 . 52188 ORD 10 . SING N H2 N N 10 . 52188 ORD 11 . SING CA HA N N 11 . 52188 ORD 12 . SING CB HB2 N N 12 . 52188 ORD 13 . SING CB HB3 N N 13 . 52188 ORD 14 . SING CG HG2 N N 14 . 52188 ORD 15 . SING CG HG3 N N 15 . 52188 ORD 16 . SING CD HD2 N N 16 . 52188 ORD 17 . SING CD HD3 N N 17 . 52188 ORD 18 . SING NE HE1 N N 18 . 52188 ORD 19 . SING NE HE2 N N 19 . 52188 ORD 20 . SING OXT HXT N N 20 . 52188 ORD stop_ save_ save_chem_comp_DTH _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DTH _Chem_comp.Entry_ID 52188 _Chem_comp.ID DTH _Chem_comp.Provenance PDB _Chem_comp.Name D-THREONINE _Chem_comp.Type 'D-PEPTIDE LINKING' _Chem_comp.BMRB_code DTH _Chem_comp.PDB_code DTH _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code T _Chem_comp.Three_letter_code DTH _Chem_comp.Number_atoms_all 17 _Chem_comp.Number_atoms_nh 8 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m0/s1 _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C4 H9 N O3' _Chem_comp.Formula_weight 119.119 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID AYFVYJQAPQTCCC-STHAYSLISA-N InChIKey InChI 1.03 52188 DTH CC(C(C(=O)O)N)O SMILES 'OpenEye OEToolkits' 1.5.0 52188 DTH C[C@@H]([C@H](C(=O)O)N)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 52188 DTH C[C@H](O)[C@@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 52188 DTH C[CH](O)[CH](N)C(O)=O SMILES CACTVS 3.341 52188 DTH InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m0/s1 InChI InChI 1.03 52188 DTH O=C(O)C(N)C(O)C SMILES ACDLabs 10.04 52188 DTH stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2R,3S)-2-amino-3-hydroxy-butanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 52188 DTH D-threonine 'SYSTEMATIC NAME' ACDLabs 10.04 52188 DTH stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 N N . . . . 35.423 . 40.675 . 60.977 . 0.402 -1.692 -0.300 1 . 52188 DTH CA CA CA CA . C . . R 0 . . . 1 N N . . . . 34.985 . 41.140 . 59.656 . 0.054 -0.310 -0.658 2 . 52188 DTH CB CB CB CB . C . . S 0 . . . 1 N N . . . . 35.147 . 40.003 . 58.616 . 1.085 0.648 -0.058 3 . 52188 DTH CG2 CG2 CG2 CG2 . C . . N 0 . . . 1 N N . . . . 34.696 . 40.425 . 57.198 . 2.473 0.313 -0.608 4 . 52188 DTH OG1 OG1 OG1 OG1 . O . . N 0 . . . 1 N N . . . . 34.361 . 38.874 . 59.019 . 1.091 0.511 1.365 5 . 52188 DTH C C C C . C . . N 0 . . . 1 N N . . . . 35.828 . 42.378 . 59.254 . -1.313 0.020 -0.116 6 . 52188 DTH O O O O . O . . N 0 . . . 1 N N . . . . 37.051 . 42.287 . 59.273 . -1.781 -0.637 0.784 7 . 52188 DTH OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . 35.235 . 43.404 . 58.961 . -2.011 1.043 -0.633 8 . 52188 DTH H H H H . H . . N 0 . . . 1 N N . . . . 35.523 . 39.680 . 60.965 . 1.358 -1.834 -0.590 9 . 52188 DTH HN2 HN2 HN2 HN2 . H . . N 0 . . . 1 N Y . . . . 36.302 . 41.095 . 61.204 . 0.394 -1.741 0.708 10 . 52188 DTH HA HA HA HA . H . . N 0 . . . 1 N N . . . . 33.923 . 41.423 . 59.690 . 0.049 -0.206 -1.743 11 . 52188 DTH HB HB HB HB . H . . N 0 . . . 1 N N . . . . 36.218 . 39.755 . 58.576 . 0.827 1.673 -0.323 12 . 52188 DTH HG21 HG21 HG21 1HG2 . H . . N 0 . . . 0 N N . . . . 33.601 . 40.525 . 57.176 . 3.208 0.995 -0.180 13 . 52188 DTH HG22 HG22 HG22 2HG2 . H . . N 0 . . . 0 N N . . . . 35.158 . 41.389 . 56.938 . 2.731 -0.712 -0.342 14 . 52188 DTH HG23 HG23 HG23 3HG2 . H . . N 0 . . . 0 N N . . . . 35.009 . 39.661 . 56.471 . 2.469 0.417 -1.693 15 . 52188 DTH HG1 HG1 HG1 HOG . H . . N 0 . . . 1 N N . . . . 34.187 . 38.323 . 58.265 . 1.752 1.130 1.703 16 . 52188 DTH HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . 35.864 . 44.087 . 58.760 . -2.889 1.254 -0.286 17 . 52188 DTH stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CA N N 1 . 52188 DTH 2 . SING N H N N 2 . 52188 DTH 3 . SING N HN2 N N 3 . 52188 DTH 4 . SING CA CB N N 4 . 52188 DTH 5 . SING CA C N N 5 . 52188 DTH 6 . SING CA HA N N 6 . 52188 DTH 7 . SING CB CG2 N N 7 . 52188 DTH 8 . SING CB OG1 N N 8 . 52188 DTH 9 . SING CB HB N N 9 . 52188 DTH 10 . SING CG2 HG21 N N 10 . 52188 DTH 11 . SING CG2 HG22 N N 11 . 52188 DTH 12 . SING CG2 HG23 N N 12 . 52188 DTH 13 . SING OG1 HG1 N N 13 . 52188 DTH 14 . DOUB C O N N 14 . 52188 DTH 15 . SING C OXT N N 15 . 52188 DTH 16 . SING OXT HXT N N 16 . 52188 DTH stop_ save_ save_chem_comp_D4P _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_D4P _Chem_comp.Entry_ID 52188 _Chem_comp.ID D4P _Chem_comp.Provenance PDB _Chem_comp.Name '(2S)-AMINO(4-HYDROXYPHENYL)ACETIC ACID' _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code D4P _Chem_comp.PDB_code D4P _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code X _Chem_comp.Three_letter_code D4P _Chem_comp.Number_atoms_all 21 _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/C8H9NO3/c9-7(8(11)12)5-1-3-6(10)4-2-5/h1-4,7,10H,9H2,(H,11,12)/t7-/m0/s1 _Chem_comp.Mon_nstd_flag no _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 'C8 H9 N O3' _Chem_comp.Formula_weight 167.162 _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 yes _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1W7Q _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 InChI=1S/C8H9NO3/c9-7(8(11)12)5-1-3-6(10)4-2-5/h1-4,7,10H,9H2,(H,11,12)/t7-/m0/s1 InChI InChI 1.03 52188 D4P LJCWONGJFPCTTL-ZETCQYMHSA-N InChIKey InChI 1.03 52188 D4P N[C@H](C(O)=O)c1ccc(O)cc1 SMILES_CANONICAL CACTVS 3.341 52188 D4P N[CH](C(O)=O)c1ccc(O)cc1 SMILES CACTVS 3.341 52188 D4P O=C(O)C(N)c1ccc(O)cc1 SMILES ACDLabs 10.04 52188 D4P c1cc(ccc1C(C(=O)O)N)O SMILES 'OpenEye OEToolkits' 1.5.0 52188 D4P c1cc(ccc1[C@@H](C(=O)O)N)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 52188 D4P stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2S)-2-amino-2-(4-hydroxyphenyl)ethanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 52188 D4P '(2S)-amino(4-hydroxyphenyl)ethanoic acid' 'SYSTEMATIC NAME' ACDLabs 10.04 52188 D4P 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 N N . . . . 42.535 . 36.850 . -21.020 . 1.976 -2.360 -2.198 1 . 52188 D4P CA CA CA CA . C . . S 0 . . . 1 N N . . . . 42.360 . 37.818 . -19.937 . 1.931 -1.013 -1.603 2 . 52188 D4P C C C C . C . . N 0 . . . 1 N N . . . . 42.474 . 39.219 . -20.475 . 3.135 -0.229 -2.124 3 . 52188 D4P O O O O . O . . N 0 . . . 1 N N . . . . 43.386 . 39.523 . -21.280 . 4.022 -0.695 -2.827 4 . 52188 D4P C1 C1 C1 C1 . C . . N 0 . . . 1 Y N . . . . 43.339 . 37.690 . -18.807 . 1.885 -1.036 -0.112 5 . 52188 D4P C2 C2 C2 C2 . C . . N 0 . . . 1 Y N . . . . 43.063 . 38.276 . -17.586 . 0.807 -0.463 0.561 6 . 52188 D4P C3 C3 C3 C3 . C . . N 0 . . . 1 Y N . . . . 43.930 . 38.186 . -16.520 . 0.764 -0.484 1.955 7 . 52188 D4P C4 C4 C4 C4 . C . . N 0 . . . 1 Y N . . . . 45.079 . 37.478 . -16.708 . 1.800 -1.079 2.676 8 . 52188 D4P O4 O4 O4 O4 . O . . N 0 . . . 1 N N . . . . 45.987 . 37.379 . -15.702 . 1.759 -1.098 4.036 9 . 52188 D4P C5 C5 C5 C5 . C . . N 0 . . . 1 Y N . . . . 45.353 . 36.877 . -17.925 . 2.878 -1.652 2.002 10 . 52188 D4P C6 C6 C6 C6 . C . . N 0 . . . 1 Y N . . . . 44.511 . 37.009 . -19.018 . 2.921 -1.631 0.608 11 . 52188 D4P OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . . . . . . . 3.148 1.065 -1.703 12 . 52188 D4P HN1 HN1 HN1 1HN . H . . N 0 . . . 1 N N . . . . 43.467 . 36.471 . -21.188 . 1.459 -3.075 -1.748 13 . 52188 D4P HN2 HN2 HN2 2HN . H . . N 0 . . . 1 N N . . . . 42.461 . 37.179 . -21.983 . 2.670 -2.532 -2.885 14 . 52188 D4P HA HA HA HA . H . . N 0 . . . 1 N N . . . . 41.333 . 37.690 . -19.521 . 1.035 -0.505 -2.005 15 . 52188 D4P H2 H2 H2 H2 . H . . N 0 . . . 1 N Y . . . . 42.119 . 38.833 . -17.462 . -0.005 0.002 0.008 16 . 52188 D4P H3 H3 H3 H3 . H . . N 0 . . . 1 N N . . . . 43.704 . 38.667 . -15.554 . -0.079 -0.036 2.474 17 . 52188 D4P H4 H4 H4 H4 . H . . N 0 . . . 1 N N . . . . 46.788 . 36.885 . -15.833 . 1.063 -0.504 4.360 18 . 52188 D4P H5 H5 H5 H5 . H . . N 0 . . . 1 N N . . . . 46.271 . 36.274 . -18.028 . 3.689 -2.116 2.558 19 . 52188 D4P H6 H6 H6 H6 . H . . N 0 . . . 1 N N . . . . 44.769 . 36.589 . -20.005 . 3.766 -2.080 0.092 20 . 52188 D4P HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . . . . . . . 3.918 1.593 -2.004 21 . 52188 D4P 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 N N 1 . 52188 D4P 2 . SING N HN1 N N 2 . 52188 D4P 3 . SING N HN2 N N 3 . 52188 D4P 4 . SING CA C N N 4 . 52188 D4P 5 . SING CA C1 N N 5 . 52188 D4P 6 . SING CA HA N N 6 . 52188 D4P 7 . DOUB C O N N 7 . 52188 D4P 8 . SING C OXT N N 8 . 52188 D4P 9 . DOUB C1 C2 Y N 9 . 52188 D4P 10 . SING C1 C6 Y N 10 . 52188 D4P 11 . SING C2 C3 Y N 11 . 52188 D4P 12 . SING C2 H2 N N 12 . 52188 D4P 13 . DOUB C3 C4 Y N 13 . 52188 D4P 14 . SING C3 H3 N N 14 . 52188 D4P 15 . SING C4 O4 N N 15 . 52188 D4P 16 . SING C4 C5 Y N 16 . 52188 D4P 17 . SING O4 H4 N N 17 . 52188 D4P 18 . DOUB C5 C6 Y N 18 . 52188 D4P 19 . SING C5 H5 N N 19 . 52188 D4P 20 . SING C6 H6 N N 20 . 52188 D4P 21 . SING OXT HXT N N 21 . 52188 D4P stop_ save_ save_chem_comp_DAL _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DAL _Chem_comp.Entry_ID 52188 _Chem_comp.ID DAL _Chem_comp.Provenance PDB _Chem_comp.Name D-ALANINE _Chem_comp.Type 'D-PEPTIDE LINKING' _Chem_comp.BMRB_code DAL _Chem_comp.PDB_code DAL _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code A _Chem_comp.Three_letter_code DAL _Chem_comp.Number_atoms_all 13 _Chem_comp.Number_atoms_nh 6 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1 _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C3 H7 N O2' _Chem_comp.Formula_weight 89.093 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CC(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 52188 DAL C[C@@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 52188 DAL C[C@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 52188 DAL C[CH](N)C(O)=O SMILES CACTVS 3.341 52188 DAL InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1 InChI InChI 1.03 52188 DAL O=C(O)C(N)C SMILES ACDLabs 10.04 52188 DAL QNAYBMKLOCPYGJ-UWTATZPHSA-N InChIKey InChI 1.03 52188 DAL stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2R)-2-aminopropanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 52188 DAL D-alanine 'SYSTEMATIC NAME' ACDLabs 10.04 52188 DAL stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 N N . . . . 17.005 . 31.325 . 27.552 . -1.564 -0.992 0.101 1 . 52188 DAL CA CA CA CA . C . . R 0 . . . 1 N N . . . . 17.495 . 30.650 . 26.346 . -0.724 0.176 0.402 2 . 52188 DAL CB CB CB CB . C . . N 0 . . . 1 N N . . . . 16.859 . 31.287 . 25.124 . -1.205 1.374 -0.420 3 . 52188 DAL C C C C . C . . N 0 . . . 1 N N . . . . 17.165 . 29.151 . 26.377 . 0.709 -0.132 0.051 4 . 52188 DAL O O O O . O . . N 0 . . . 1 N N . . . . 16.244 . 28.758 . 27.139 . 1.001 -1.213 -0.403 5 . 52188 DAL OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . 17.840 . 28.394 . 25.631 . 1.660 0.795 0.243 6 . 52188 DAL H H H H . H . . N 0 . . . 1 N N . . . . 16.893 . 30.656 . 28.287 . -1.281 -1.723 0.736 7 . 52188 DAL H2 H2 H2 HN2 . H . . N 0 . . . 1 N Y . . . . 17.663 . 32.023 . 27.834 . -2.509 -0.741 0.351 8 . 52188 DAL HA HA HA HA . H . . N 0 . . . 1 N N . . . . 18.589 . 30.759 . 26.304 . -0.796 0.411 1.464 9 . 52188 DAL HB1 HB1 HB1 1HB . H . . N 0 . . . 1 N N . . . . 16.705 . 32.361 . 25.308 . -1.133 1.139 -1.481 10 . 52188 DAL HB2 HB2 HB2 2HB . H . . N 0 . . . 1 N N . . . . 17.521 . 31.155 . 24.255 . -2.241 1.597 -0.166 11 . 52188 DAL HB3 HB3 HB3 3HB . H . . N 0 . . . 1 N N . . . . 15.890 . 30.807 . 24.923 . -0.582 2.240 -0.197 12 . 52188 DAL HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . 17.544 . 27.498 . 25.738 . 2.580 0.598 0.018 13 . 52188 DAL stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CA N N 1 . 52188 DAL 2 . SING N H N N 2 . 52188 DAL 3 . SING N H2 N N 3 . 52188 DAL 4 . SING CA CB N N 4 . 52188 DAL 5 . SING CA C N N 5 . 52188 DAL 6 . SING CA HA N N 6 . 52188 DAL 7 . SING CB HB1 N N 7 . 52188 DAL 8 . SING CB HB2 N N 8 . 52188 DAL 9 . SING CB HB3 N N 9 . 52188 DAL 10 . DOUB C O N N 10 . 52188 DAL 11 . SING C OXT N N 11 . 52188 DAL 12 . SING OXT HXT N N 12 . 52188 DAL stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 52188 _Sample.ID 1 _Sample.Name 'Ramoplanin peptide' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '80% H2O / 20% DMSO(D6) / 10mM Acetate pH 4.5' _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 'Ramoplanin analog' 'natural abundance' . . 1 $entity_1 . . 4 . . mM . . . . 52188 1 2 Acetate 'natural abundance' . . . . . . 10 . . mM . . . . 52188 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 52188 _Sample_condition_list.ID 1 _Sample_condition_list.Name 40C _Sample_condition_list.Details 'Ran at 40C' 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' 10 . mM 52188 1 pH 4.5 . pH 52188 1 pressure 1 . atm 52188 1 temperature 313 . K 52188 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 52188 _Sample_condition_list.ID 2 _Sample_condition_list.Name 25C _Sample_condition_list.Details 'Ran at 25C' 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' 10 . mM 52188 2 pH 4.5 . pH 52188 2 pressure 1 . atm 52188 2 temperature 298 . K 52188 2 stop_ save_ save_sample_conditions_3 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_3 _Sample_condition_list.Entry_ID 52188 _Sample_condition_list.ID 3 _Sample_condition_list.Name 15C _Sample_condition_list.Details 'Ran at 15C' 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' 10 . mM 52188 3 pH 4.5 . pH 52188 3 pressure 1 . atm 52188 3 temperature 288 . K 52188 3 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 52188 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 52188 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 52188 _Software.ID 2 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 52188 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 52188 _Software.ID 3 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 52188 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 52188 _Software.ID 4 _Software.Type . _Software.Name XEASY _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 52188 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 52188 _Software.ID 5 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 52188 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 52188 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name AvanceIII _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 52188 _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 '1D 1H' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 'Excitation Sculpt' 52188 1 2 '2D 1H-1H NOESY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . '250-450ms mixing times' 52188 1 3 '2D 1H-1H TOCSY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . '70ms mixing time' 52188 1 4 '1D 1H' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 'Excitation Sculpt' 52188 1 5 '2D 1H-1H NOESY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . '250-350ms mixing times' 52188 1 6 '2D 1H-1H TOCSY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . '70ms mixing time' 52188 1 7 '1D 1H' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 3 $sample_conditions_3 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 'Excitation Sculpt' 52188 1 8 '2D 1H-1H NOESY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 3 $sample_conditions_3 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . '250-350ms mixing times' 52188 1 9 '2D 1H-1H TOCSY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 3 $sample_conditions_3 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . '70ms mixing time' 52188 1 10 '2D 1H-13C HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 'gradient with presat' 52188 1 11 '2D 13C H2BC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 'gradient with presat' 52188 1 12 '2D 13C HMBC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 'gradient with presat' 52188 1 stop_ save_ save_computing_platform_1 _Computing_platform.Sf_category computing_platform _Computing_platform.Sf_framecode computing_platform_1 _Computing_platform.Entry_ID 52188 _Computing_platform.ID 1 _Computing_platform.Name 'Linux Workstation' _Computing_platform.Reference_ID . _Computing_platform.Site 'James Computer' _Computing_platform.Site_reference_ID . _Computing_platform.Details . 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 52188 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'TSP 1H' _Chem_shift_reference.Details 'Referenced to internal TSP.' 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 TSP 'methyl carbon' . . . . ppm 0 internal direct 1 . . . . . 52188 1 H 1 TSP 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . 52188 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 52188 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'Recorded at 40C' _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 '1D 1H' . . . 52188 1 2 '2D 1H-1H NOESY' . . . 52188 1 3 '2D 1H-1H TOCSY' . . . 52188 1 10 '2D 1H-13C HSQC' . . . 52188 1 11 '2D 13C H2BC' . . . 52188 1 12 '2D 13C HMBC' . . . 52188 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 4 $software_4 . . 52188 1 5 $software_5 . . 52188 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 6NA H6C1 H 1 0.818 0.006 . 1 . . . . . 1 6NA H6C1 . 52188 1 2 . 1 . 1 1 1 6NA HAC1 H 1 2.102 0.006 . 1 . . . . . 1 6NA HAC1 . 52188 1 3 . 1 . 1 1 1 6NA HAC2 H 1 2.102 0.006 . 1 . . . . . 1 6NA HAC2 . 52188 1 4 . 1 . 1 1 1 6NA HBC1 H 1 1.452 0.008 . 1 . . . . . 1 6NA HBC1 . 52188 1 5 . 1 . 1 1 1 6NA HBC2 H 1 1.452 0.008 . 1 . . . . . 1 6NA HBC2 . 52188 1 6 . 1 . 1 1 1 6NA HDC1 H 1 1.206 0.007 . 1 . . . . . 1 6NA HDC1 . 52188 1 7 . 1 . 1 1 1 6NA HDC2 H 1 1.206 0.007 . 1 . . . . . 1 6NA HDC2 . 52188 1 8 . 1 . 1 1 1 6NA HGC1 H 1 1.161 0.004 . 1 . . . . . 1 6NA HGC1 . 52188 1 9 . 1 . 1 1 1 6NA HGC2 H 1 1.161 0.004 . 1 . . . . . 1 6NA HGC2 . 52188 1 10 . 1 . 1 1 1 6NA C6 C 13 15.769 0.000 . 1 . . . . . 1 6NA C6 . 52188 1 11 . 1 . 1 1 1 6NA CA C 13 37.668 0.000 . 1 . . . . . 1 6NA CA . 52188 1 12 . 1 . 1 1 1 6NA CB C 13 27.084 0.000 . 1 . . . . . 1 6NA CB . 52188 1 13 . 1 . 1 1 1 6NA CG C 13 32.842 0.000 . 1 . . . . . 1 6NA CG . 52188 1 14 . 1 . 1 1 1 6NA CD C 13 23.983 0.000 . 1 . . . . . 1 6NA CD . 52188 1 15 . 1 . 1 2 2 ASN H H 1 7.972 0.003 . 1 . . . . . 2 ASN H . 52188 1 16 . 1 . 1 2 2 ASN HA H 1 4.540 0.004 . 1 . . . . . 2 ASN HA . 52188 1 17 . 1 . 1 2 2 ASN HB2 H 1 2.476 0.005 . 2 . . . . . 2 ASN HB2 . 52188 1 18 . 1 . 1 2 2 ASN HB3 H 1 2.341 0.000 . 2 . . . . . 2 ASN HB3 . 52188 1 19 . 1 . 1 2 2 ASN HD21 H 1 7.174 0.000 . 2 . . . . . 2 ASN HD21 . 52188 1 20 . 1 . 1 2 2 ASN HD22 H 1 6.533 0.007 . 2 . . . . . 2 ASN HD22 . 52188 1 21 . 1 . 1 2 2 ASN CB C 13 38.868 0.000 . 1 . . . . . 2 ASN CB . 52188 1 22 . 1 . 1 3 3 DPP H H 1 8.160 0.004 . 1 . . . . . 3 DPP H . 52188 1 23 . 1 . 1 3 3 DPP HA H 1 4.693 0.005 . 1 . . . . . 3 DPP HA . 52188 1 24 . 1 . 1 3 3 DPP HB2 H 1 3.895 0.008 . 2 . . . . . 3 DPP HB2 . 52188 1 25 . 1 . 1 3 3 DPP HB3 H 1 3.304 0.003 . 2 . . . . . 3 DPP HB3 . 52188 1 26 . 1 . 1 3 3 DPP HG1 H 1 7.567 0.006 . 1 . . . . . 3 DPP HG1 . 52188 1 27 . 1 . 1 3 3 DPP CB C 13 43.075 0.000 . 1 . . . . . 3 DPP CB . 52188 1 28 . 1 . 1 4 4 DGH H H 1 8.916 0.005 . 1 . . . . . 4 DGH H . 52188 1 29 . 1 . 1 4 4 DGH HA H 1 7.380 0.004 . 1 . . . . . 4 DGH HA . 52188 1 30 . 1 . 1 4 4 DGH HB H 1 5.712 0.003 . 1 . . . . . 4 DGH HB . 52188 1 31 . 1 . 1 4 4 DGH HD H 1 6.896 0.005 . 1 . . . . . 4 DGH HD . 52188 1 32 . 1 . 1 4 4 DGH HC H 1 7.380 0.004 . 1 . . . . . 4 DGH HC . 52188 1 33 . 1 . 1 4 4 DGH HF H 1 6.896 0.005 . 1 . . . . . 4 DGH HF . 52188 1 34 . 1 . 1 4 4 DGH C1 C 13 157.962 0.000 . 1 . . . . . 4 DGH C1 . 52188 1 35 . 1 . 1 4 4 DGH C2 C 13 131.149 0.000 . 1 . . . . . 4 DGH C2 . 52188 1 36 . 1 . 1 4 4 DGH C3 C 13 118.340 0.000 . 1 . . . . . 4 DGH C3 . 52188 1 37 . 1 . 1 4 4 DGH C5 C 13 118.340 0.000 . 1 . . . . . 4 DGH C5 . 52188 1 38 . 1 . 1 4 4 DGH C6 C 13 131.149 0.000 . 1 . . . . . 4 DGH C6 . 52188 1 39 . 1 . 1 4 4 DGH CA C 13 58.429 0.000 . 1 . . . . . 4 DGH CA . 52188 1 40 . 1 . 1 5 5 ORD H H 1 8.716 0.003 . 1 . . . . . 5 ORD H . 52188 1 41 . 1 . 1 5 5 ORD HA H 1 4.262 0.005 . 1 . . . . . 5 ORD HA . 52188 1 42 . 1 . 1 5 5 ORD HB2 H 1 1.380 0.000 . 2 . . . . . 5 ORD HB2 . 52188 1 43 . 1 . 1 5 5 ORD HB3 H 1 0.819 0.005 . 2 . . . . . 5 ORD HB3 . 52188 1 44 . 1 . 1 5 5 ORD HG2 H 1 1.392 0.000 . 1 . . . . . 5 ORD HG2 . 52188 1 45 . 1 . 1 5 5 ORD HG3 H 1 1.392 0.000 . 1 . . . . . 5 ORD HG3 . 52188 1 46 . 1 . 1 5 5 ORD HD2 H 1 2.580 0.005 . 1 . . . . . 5 ORD HD2 . 52188 1 47 . 1 . 1 5 5 ORD HD3 H 1 2.580 0.005 . 1 . . . . . 5 ORD HD3 . 52188 1 48 . 1 . 1 5 5 ORD CA C 13 56.143 0.000 . 1 . . . . . 5 ORD CA . 52188 1 49 . 1 . 1 5 5 ORD CB C 13 30.063 0.000 . 1 . . . . . 5 ORD CB . 52188 1 50 . 1 . 1 5 5 ORD CG C 13 25.614 0.000 . 1 . . . . . 5 ORD CG . 52188 1 51 . 1 . 1 5 5 ORD CD C 13 41.052 0.000 . 1 . . . . . 5 ORD CD . 52188 1 52 . 1 . 1 6 6 DTH H H 1 7.608 0.000 . 1 . . . . . 6 DTH H . 52188 1 53 . 1 . 1 6 6 DTH HA H 1 4.531 0.004 . 1 . . . . . 6 DTH HA . 52188 1 54 . 1 . 1 6 6 DTH HB H 1 4.033 0.004 . 1 . . . . . 6 DTH HB . 52188 1 55 . 1 . 1 6 6 DTH HG21 H 1 0.987 0.005 . 1 . . . . . 6 DTH HG21 . 52188 1 56 . 1 . 1 6 6 DTH HG22 H 1 0.987 0.005 . 1 . . . . . 6 DTH HG21 . 52188 1 57 . 1 . 1 6 6 DTH HG23 H 1 0.987 0.005 . 1 . . . . . 6 DTH HG21 . 52188 1 58 . 1 . 1 6 6 DTH CA C 13 60.085 0.000 . 1 . . . . . 6 DTH CA . 52188 1 59 . 1 . 1 6 6 DTH CB C 13 71.277 0.000 . 1 . . . . . 6 DTH CB . 52188 1 60 . 1 . 1 6 6 DTH CG2 C 13 21.552 0.000 . 1 . . . . . 6 DTH CG2 . 52188 1 61 . 1 . 1 7 7 D4P H H 1 8.777 0.003 . 1 . . . . . 7 D4P H . 52188 1 62 . 1 . 1 7 7 D4P H2 H 1 6.902 0.003 . 1 . . . . . 7 D4P H2 . 52188 1 63 . 1 . 1 7 7 D4P H3 H 1 6.548 0.001 . 1 . . . . . 7 D4P H3 . 52188 1 64 . 1 . 1 7 7 D4P H5 H 1 6.548 0.001 . 1 . . . . . 7 D4P H5 . 52188 1 65 . 1 . 1 7 7 D4P H6 H 1 6.902 0.003 . 1 . . . . . 7 D4P H6 . 52188 1 66 . 1 . 1 7 7 D4P HA H 1 6.439 0.004 . 1 . . . . . 7 D4P HA . 52188 1 67 . 1 . 1 7 7 D4P C1 C 13 158.034 0.000 . 1 . . . . . 7 D4P C1 . 52188 1 68 . 1 . 1 7 7 D4P C2 C 13 130.495 0.000 . 1 . . . . . 7 D4P C2 . 52188 1 69 . 1 . 1 7 7 D4P C3 C 13 117.540 0.000 . 1 . . . . . 7 D4P C3 . 52188 1 70 . 1 . 1 7 7 D4P C5 C 13 117.540 0.000 . 1 . . . . . 7 D4P C5 . 52188 1 71 . 1 . 1 7 7 D4P C6 C 13 130.495 0.000 . 1 . . . . . 7 D4P C6 . 52188 1 72 . 1 . 1 7 7 D4P CA C 13 57.085 0.000 . 1 . . . . . 7 D4P CA . 52188 1 73 . 1 . 1 8 8 DGH H H 1 8.750 0.006 . 1 . . . . . 8 DGH H . 52188 1 74 . 1 . 1 8 8 DGH HA H 1 6.826 0.004 . 1 . . . . . 8 DGH HA . 52188 1 75 . 1 . 1 8 8 DGH HB H 1 5.431 0.004 . 1 . . . . . 8 DGH HB . 52188 1 76 . 1 . 1 8 8 DGH HD H 1 6.580 0.009 . 1 . . . . . 8 DGH HD . 52188 1 77 . 1 . 1 8 8 DGH HC H 1 6.826 0.004 . 1 . . . . . 8 DGH HC . 52188 1 78 . 1 . 1 8 8 DGH HF H 1 6.580 0.009 . 1 . . . . . 8 DGH HF . 52188 1 79 . 1 . 1 8 8 DGH C1 C 13 158.247 0.000 . 1 . . . . . 8 DGH C1 . 52188 1 80 . 1 . 1 8 8 DGH C2 C 13 129.946 0.000 . 1 . . . . . 8 DGH C2 . 52188 1 81 . 1 . 1 8 8 DGH C3 C 13 117.817 0.000 . 1 . . . . . 8 DGH C3 . 52188 1 82 . 1 . 1 8 8 DGH C5 C 13 117.817 0.000 . 1 . . . . . 8 DGH C5 . 52188 1 83 . 1 . 1 8 8 DGH C6 C 13 129.946 0.000 . 1 . . . . . 8 DGH C6 . 52188 1 84 . 1 . 1 8 8 DGH CA C 13 58.926 0.000 . 1 . . . . . 8 DGH CA . 52188 1 85 . 1 . 1 9 9 THR H H 1 8.407 0.003 . 1 . . . . . 9 THR H . 52188 1 86 . 1 . 1 9 9 THR HA H 1 3.643 0.004 . 1 . . . . . 9 THR HA . 52188 1 87 . 1 . 1 9 9 THR HB H 1 3.827 0.002 . 1 . . . . . 9 THR HB . 52188 1 88 . 1 . 1 9 9 THR HG21 H 1 0.919 0.005 . 1 . . . . . 9 THR HG21 . 52188 1 89 . 1 . 1 9 9 THR HG22 H 1 0.919 0.005 . 1 . . . . . 9 THR HG21 . 52188 1 90 . 1 . 1 9 9 THR HG23 H 1 0.919 0.005 . 1 . . . . . 9 THR HG21 . 52188 1 91 . 1 . 1 9 9 THR CA C 13 64.340 0.000 . 1 . . . . . 9 THR CA . 52188 1 92 . 1 . 1 9 9 THR CB C 13 68.437 0.000 . 1 . . . . . 9 THR CB . 52188 1 93 . 1 . 1 9 9 THR CG2 C 13 21.436 0.000 . 1 . . . . . 9 THR CG2 . 52188 1 94 . 1 . 1 10 10 PHE H H 1 7.617 0.004 . 1 . . . . . 10 PHE H . 52188 1 95 . 1 . 1 10 10 PHE HA H 1 4.419 0.002 . 1 . . . . . 10 PHE HA . 52188 1 96 . 1 . 1 10 10 PHE HB2 H 1 2.837 0.006 . 2 . . . . . 10 PHE HB2 . 52188 1 97 . 1 . 1 10 10 PHE HB3 H 1 2.472 0.004 . 2 . . . . . 10 PHE HB3 . 52188 1 98 . 1 . 1 10 10 PHE HD1 H 1 7.063 0.003 . 1 . . . . . 10 PHE HD1 . 52188 1 99 . 1 . 1 10 10 PHE HD2 H 1 7.063 0.003 . 1 . . . . . 10 PHE HD2 . 52188 1 100 . 1 . 1 10 10 PHE HE1 H 1 7.258 0.005 . 1 . . . . . 10 PHE HE1 . 52188 1 101 . 1 . 1 10 10 PHE HE2 H 1 7.258 0.005 . 1 . . . . . 10 PHE HE2 . 52188 1 102 . 1 . 1 10 10 PHE HZ H 1 7.210 0.000 . 1 . . . . . 10 PHE HZ . 52188 1 103 . 1 . 1 10 10 PHE CB C 13 38.239 0.000 . 1 . . . . . 10 PHE CB . 52188 1 104 . 1 . 1 10 10 PHE CG C 13 138.795 0.000 . 1 . . . . . 10 PHE CG . 52188 1 105 . 1 . 1 10 10 PHE CD1 C 13 131.112 0.000 . 1 . . . . . 10 PHE CD1 . 52188 1 106 . 1 . 1 10 10 PHE CD2 C 13 131.112 0.000 . 1 . . . . . 10 PHE CD2 . 52188 1 107 . 1 . 1 10 10 PHE CE1 C 13 131.044 0.000 . 1 . . . . . 10 PHE CE1 . 52188 1 108 . 1 . 1 10 10 PHE CE2 C 13 131.044 0.000 . 1 . . . . . 10 PHE CE2 . 52188 1 109 . 1 . 1 10 10 PHE CZ C 13 129.504 0.000 . 1 . . . . . 10 PHE CZ . 52188 1 110 . 1 . 1 11 11 ORD H H 1 7.659 0.000 . 1 . . . . . 11 ORD H . 52188 1 111 . 1 . 1 11 11 ORD HA H 1 4.715 0.005 . 1 . . . . . 11 ORD HA . 52188 1 112 . 1 . 1 11 11 ORD HB2 H 1 1.926 0.000 . 2 . . . . . 11 ORD HB2 . 52188 1 113 . 1 . 1 11 11 ORD HB3 H 1 1.849 0.005 . 2 . . . . . 11 ORD HB3 . 52188 1 114 . 1 . 1 11 11 ORD HG2 H 1 1.590 0.006 . 1 . . . . . 11 ORD HG2 . 52188 1 115 . 1 . 1 11 11 ORD HG3 H 1 1.590 0.006 . 1 . . . . . 11 ORD HG3 . 52188 1 116 . 1 . 1 11 11 ORD HD2 H 1 2.954 0.004 . 1 . . . . . 11 ORD HD2 . 52188 1 117 . 1 . 1 11 11 ORD HD3 H 1 2.954 0.004 . 1 . . . . . 11 ORD HD3 . 52188 1 118 . 1 . 1 11 11 ORD CB C 13 31.794 0.000 . 1 . . . . . 11 ORD CB . 52188 1 119 . 1 . 1 11 11 ORD CG C 13 25.558 0.000 . 1 . . . . . 11 ORD CG . 52188 1 120 . 1 . 1 11 11 ORD CD C 13 41.394 0.000 . 1 . . . . . 11 ORD CD . 52188 1 121 . 1 . 1 12 12 D4P H H 1 8.916 0.006 . 1 . . . . . 12 D4P H . 52188 1 122 . 1 . 1 12 12 D4P H2 H 1 7.221 0.003 . 1 . . . . . 12 D4P H2 . 52188 1 123 . 1 . 1 12 12 D4P H3 H 1 6.675 0.005 . 1 . . . . . 12 D4P H3 . 52188 1 124 . 1 . 1 12 12 D4P H5 H 1 6.675 0.005 . 1 . . . . . 12 D4P H5 . 52188 1 125 . 1 . 1 12 12 D4P H6 H 1 7.221 0.003 . 1 . . . . . 12 D4P H6 . 52188 1 126 . 1 . 1 12 12 D4P HA H 1 6.585 0.005 . 1 . . . . . 12 D4P HA . 52188 1 127 . 1 . 1 12 12 D4P C1 C 13 158.034 0.000 . 1 . . . . . 12 D4P C1 . 52188 1 128 . 1 . 1 12 12 D4P C2 C 13 129.763 0.000 . 1 . . . . . 12 D4P C2 . 52188 1 129 . 1 . 1 12 12 D4P C3 C 13 117.863 0.000 . 1 . . . . . 12 D4P C3 . 52188 1 130 . 1 . 1 12 12 D4P C5 C 13 117.863 0.000 . 1 . . . . . 12 D4P C5 . 52188 1 131 . 1 . 1 12 12 D4P C6 C 13 129.763 0.000 . 1 . . . . . 12 D4P C6 . 52188 1 132 . 1 . 1 12 12 D4P CA C 13 57.853 0.000 . 1 . . . . . 12 D4P CA . 52188 1 133 . 1 . 1 13 13 DTH H H 1 8.879 0.003 . 1 . . . . . 13 DTH H . 52188 1 134 . 1 . 1 13 13 DTH HA H 1 4.811 0.002 . 1 . . . . . 13 DTH HA . 52188 1 135 . 1 . 1 13 13 DTH HB H 1 4.180 0.004 . 1 . . . . . 13 DTH HB . 52188 1 136 . 1 . 1 13 13 DTH HG21 H 1 0.895 0.005 . 1 . . . . . 13 DTH HG21 . 52188 1 137 . 1 . 1 13 13 DTH HG22 H 1 0.895 0.005 . 1 . . . . . 13 DTH HG21 . 52188 1 138 . 1 . 1 13 13 DTH HG23 H 1 0.895 0.005 . 1 . . . . . 13 DTH HG21 . 52188 1 139 . 1 . 1 13 13 DTH CA C 13 59.56 0.000 . 1 . . . . . 13 DTH CA . 52188 1 140 . 1 . 1 13 13 DTH CB C 13 71.004 0.000 . 1 . . . . . 13 DTH CB . 52188 1 141 . 1 . 1 13 13 DTH CG2 C 13 21.203 0.000 . 1 . . . . . 13 DTH CG2 . 52188 1 142 . 1 . 1 14 14 D4P H H 1 8.818 0.006 . 1 . . . . . 14 D4P H . 52188 1 143 . 1 . 1 14 14 D4P H2 H 1 7.192 0.005 . 1 . . . . . 14 D4P H2 . 52188 1 144 . 1 . 1 14 14 D4P H3 H 1 6.790 0.003 . 1 . . . . . 14 D4P H3 . 52188 1 145 . 1 . 1 14 14 D4P H5 H 1 6.790 0.003 . 1 . . . . . 14 D4P H5 . 52188 1 146 . 1 . 1 14 14 D4P H6 H 1 7.192 0.005 . 1 . . . . . 14 D4P H6 . 52188 1 147 . 1 . 1 14 14 D4P HA H 1 5.901 0.004 . 1 . . . . . 14 D4P HA . 52188 1 148 . 1 . 1 14 14 D4P C1 C 13 158.319 0.000 . 1 . . . . . 14 D4P C1 . 52188 1 149 . 1 . 1 14 14 D4P C2 C 13 130.472 0.000 . 1 . . . . . 14 D4P C2 . 52188 1 150 . 1 . 1 14 14 D4P C3 C 13 118.140 0.000 . 1 . . . . . 14 D4P C3 . 52188 1 151 . 1 . 1 14 14 D4P C5 C 13 118.140 0.000 . 1 . . . . . 14 D4P C5 . 52188 1 152 . 1 . 1 14 14 D4P C6 C 13 130.472 0.000 . 1 . . . . . 14 D4P C6 . 52188 1 153 . 1 . 1 14 14 D4P CA C 13 57.541 0.000 . 1 . . . . . 14 D4P CA . 52188 1 154 . 1 . 1 15 15 GLY H H 1 8.155 0.000 . 1 . . . . . 15 GLY H . 52188 1 155 . 1 . 1 15 15 GLY HA2 H 1 3.930 0.000 . 2 . . . . . 15 GLY HA2 . 52188 1 156 . 1 . 1 15 15 GLY HA3 H 1 3.705 0.000 . 2 . . . . . 15 GLY HA3 . 52188 1 157 . 1 . 1 15 15 GLY CA C 13 44.841 0.000 . 1 . . . . . 15 GLY CA . 52188 1 158 . 1 . 1 16 16 LEU H H 1 8.279 0.000 . 1 . . . . . 16 LEU H . 52188 1 159 . 1 . 1 16 16 LEU HA H 1 4.276 0.006 . 1 . . . . . 16 LEU HA . 52188 1 160 . 1 . 1 16 16 LEU HB2 H 1 1.549 0.003 . 1 . . . . . 16 LEU HB2 . 52188 1 161 . 1 . 1 16 16 LEU HB3 H 1 1.549 0.003 . 1 . . . . . 16 LEU HB3 . 52188 1 162 . 1 . 1 16 16 LEU HD11 H 1 0.881 0.006 . 2 . . . . . 16 LEU HD11 . 52188 1 163 . 1 . 1 16 16 LEU HD12 H 1 0.881 0.006 . 2 . . . . . 16 LEU HD11 . 52188 1 164 . 1 . 1 16 16 LEU HD13 H 1 0.881 0.006 . 2 . . . . . 16 LEU HD11 . 52188 1 165 . 1 . 1 16 16 LEU HD21 H 1 0.824 0.006 . 2 . . . . . 16 LEU HD21 . 52188 1 166 . 1 . 1 16 16 LEU HD22 H 1 0.824 0.006 . 2 . . . . . 16 LEU HD21 . 52188 1 167 . 1 . 1 16 16 LEU HD23 H 1 0.824 0.006 . 2 . . . . . 16 LEU HD21 . 52188 1 168 . 1 . 1 16 16 LEU CA C 13 55.030 0.000 . 1 . . . . . 16 LEU CA . 52188 1 169 . 1 . 1 16 16 LEU CB C 13 41.637 0.000 . 1 . . . . . 16 LEU CB . 52188 1 170 . 1 . 1 16 16 LEU CG C 13 26.654 0.000 . 1 . . . . . 16 LEU CG . 52188 1 171 . 1 . 1 16 16 LEU CD1 C 13 24.620 0.000 . 1 . . . . . 16 LEU CD1 . 52188 1 172 . 1 . 1 16 16 LEU CD2 C 13 23.549 0.000 . 1 . . . . . 16 LEU CD2 . 52188 1 173 . 1 . 1 17 17 DAL H H 1 8.715 0.005 . 1 . . . . . 17 DAL H . 52188 1 174 . 1 . 1 17 17 DAL HA H 1 4.337 0.005 . 1 . . . . . 17 DAL HA . 52188 1 175 . 1 . 1 17 17 DAL HB1 H 1 1.310 0.004 . 1 . . . . . 17 DAL HB1 . 52188 1 176 . 1 . 1 17 17 DAL HB2 H 1 1.310 0.004 . 1 . . . . . 17 DAL HB1 . 52188 1 177 . 1 . 1 17 17 DAL HB3 H 1 1.310 0.004 . 1 . . . . . 17 DAL HB1 . 52188 1 178 . 1 . 1 17 17 DAL CA C 13 51.611 0.000 . 1 . . . . . 17 DAL CA . 52188 1 179 . 1 . 1 17 17 DAL CB C 13 18.177 0.000 . 1 . . . . . 17 DAL CB . 52188 1 180 . 1 . 1 18 18 D4P H H 1 7.879 0.005 . 1 . . . . . 18 D4P H . 52188 1 181 . 1 . 1 18 18 D4P H2 H 1 6.870 0.006 . 1 . . . . . 18 D4P H2 . 52188 1 182 . 1 . 1 18 18 D4P H3 H 1 6.671 0.006 . 1 . . . . . 18 D4P H3 . 52188 1 183 . 1 . 1 18 18 D4P H5 H 1 6.671 0.006 . 1 . . . . . 18 D4P H5 . 52188 1 184 . 1 . 1 18 18 D4P H6 H 1 6.870 0.006 . 1 . . . . . 18 D4P H6 . 52188 1 185 . 1 . 1 18 18 D4P HA H 1 5.008 0.004 . 1 . . . . . 18 D4P HA . 52188 1 186 . 1 . 1 18 18 D4P C1 C 13 158.319 0.000 . 1 . . . . . 18 D4P C1 . 52188 1 187 . 1 . 1 18 18 D4P C2 C 13 130.495 0.000 . 1 . . . . . 18 D4P C2 . 52188 1 188 . 1 . 1 18 18 D4P C3 C 13 117.540 0.000 . 1 . . . . . 18 D4P C3 . 52188 1 189 . 1 . 1 18 18 D4P C5 C 13 117.540 0.000 . 1 . . . . . 18 D4P C5 . 52188 1 190 . 1 . 1 18 18 D4P C6 C 13 130.495 0.000 . 1 . . . . . 18 D4P C6 . 52188 1 191 . 1 . 1 18 18 D4P CA C 13 58.965 0.000 . 1 . . . . . 18 D4P CA . 52188 1 stop_ save_ save_assigned_chemical_shifts_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_2 _Assigned_chem_shift_list.Entry_ID 52188 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Name 'Recorded at 25C' _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_2 _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 4 '1D 1H' . . . 52188 2 5 '2D 1H-1H NOESY' . . . 52188 2 6 '2D 1H-1H TOCSY' . . . 52188 2 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 4 $software_4 . . 52188 2 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 6NA H6C1 H 1 0.812 0.006 . 1 . . . . . 1 6NA H6C1 . 52188 2 2 . 1 . 1 1 1 6NA HAC1 H 1 2.097 0.005 . 1 . . . . . 1 6NA HAC1 . 52188 2 3 . 1 . 1 1 1 6NA HAC2 H 1 2.097 0.005 . 1 . . . . . 1 6NA HAC2 . 52188 2 4 . 1 . 1 1 1 6NA HBC1 H 1 1.443 0.007 . 1 . . . . . 1 6NA HBC1 . 52188 2 5 . 1 . 1 1 1 6NA HBC2 H 1 1.443 0.007 . 1 . . . . . 1 6NA HBC2 . 52188 2 6 . 1 . 1 1 1 6NA HDC1 H 1 1.200 0.007 . 1 . . . . . 1 6NA HDC1 . 52188 2 7 . 1 . 1 1 1 6NA HDC2 H 1 1.200 0.007 . 1 . . . . . 1 6NA HDC2 . 52188 2 8 . 1 . 1 1 1 6NA HGC1 H 1 1.155 0.004 . 1 . . . . . 1 6NA HGC1 . 52188 2 9 . 1 . 1 1 1 6NA HGC2 H 1 1.155 0.004 . 1 . . . . . 1 6NA HGC2 . 52188 2 10 . 1 . 1 2 2 ASN H H 1 8.080 0.000 . 1 . . . . . 2 ASN H . 52188 2 11 . 1 . 1 2 2 ASN HA H 1 4.497 0.000 . 1 . . . . . 2 ASN HA . 52188 2 12 . 1 . 1 2 2 ASN HB2 H 1 2.438 0.000 . 2 . . . . . 2 ASN HB2 . 52188 2 13 . 1 . 1 2 2 ASN HB3 H 1 2.252 0.000 . 2 . . . . . 2 ASN HB3 . 52188 2 14 . 1 . 1 2 2 ASN HD21 H 1 7.149 0.000 . 2 . . . . . 2 ASN HD21 . 52188 2 15 . 1 . 1 2 2 ASN HD22 H 1 6.551 0.000 . 2 . . . . . 2 ASN HD22 . 52188 2 16 . 1 . 1 3 3 DPP H H 1 8.192 0.002 . 1 . . . . . 3 DPP H . 52188 2 17 . 1 . 1 3 3 DPP HA H 1 4.709 0.000 . 1 . . . . . 3 DPP HA . 52188 2 18 . 1 . 1 3 3 DPP HB2 H 1 3.950 0.000 . 2 . . . . . 3 DPP HB2 . 52188 2 19 . 1 . 1 3 3 DPP HB3 H 1 3.250 0.000 . 2 . . . . . 3 DPP HB3 . 52188 2 20 . 1 . 1 3 3 DPP HG1 H 1 7.548 0.000 . 1 . . . . . 3 DPP HG1 . 52188 2 21 . 1 . 1 4 4 DGH H H 1 9.069 0.000 . 1 . . . . . 4 DGH H . 52188 2 22 . 1 . 1 4 4 DGH HA H 1 7.432 0.000 . 1 . . . . . 4 DGH HA . 52188 2 23 . 1 . 1 4 4 DGH HB H 1 5.789 0.000 . 1 . . . . . 4 DGH HB . 52188 2 24 . 1 . 1 4 4 DGH HD H 1 6.921 0.000 . 1 . . . . . 4 DGH HD . 52188 2 25 . 1 . 1 4 4 DGH HC H 1 7.432 0.000 . 1 . . . . . 4 DGH HC . 52188 2 26 . 1 . 1 4 4 DGH HF H 1 6.921 0.000 . 1 . . . . . 4 DGH HF . 52188 2 27 . 1 . 1 5 5 ORD H H 1 8.841 0.003 . 1 . . . . . 5 ORD H . 52188 2 28 . 1 . 1 5 5 ORD HA H 1 4.191 0.000 . 1 . . . . . 5 ORD HA . 52188 2 29 . 1 . 1 5 5 ORD HB2 H 1 1.301 0.000 . 2 . . . . . 5 ORD HB2 . 52188 2 30 . 1 . 1 5 5 ORD HB3 H 1 0.618 0.000 . 2 . . . . . 5 ORD HB3 . 52188 2 31 . 1 . 1 5 5 ORD HG2 H 1 1.317 0.000 . 1 . . . . . 5 ORD HG2 . 52188 2 32 . 1 . 1 5 5 ORD HG3 H 1 1.317 0.000 . 1 . . . . . 5 ORD HG3 . 52188 2 33 . 1 . 1 5 5 ORD HD2 H 1 2.555 0.002 . 1 . . . . . 5 ORD HD2 . 52188 2 34 . 1 . 1 5 5 ORD HD3 H 1 2.555 0.002 . 1 . . . . . 5 ORD HD3 . 52188 2 35 . 1 . 1 6 6 DTH H H 1 7.552 0.003 . 1 . . . . . 6 DTH H . 52188 2 36 . 1 . 1 6 6 DTH HA H 1 4.532 0.000 . 1 . . . . . 6 DTH HA . 52188 2 37 . 1 . 1 6 6 DTH HB H 1 4.057 0.000 . 1 . . . . . 6 DTH HB . 52188 2 38 . 1 . 1 6 6 DTH HG21 H 1 0.998 0.000 . 1 . . . . . 6 DTH HG21 . 52188 2 39 . 1 . 1 6 6 DTH HG22 H 1 0.998 0.000 . 1 . . . . . 6 DTH HG21 . 52188 2 40 . 1 . 1 6 6 DTH HG23 H 1 0.998 0.000 . 1 . . . . . 6 DTH HG21 . 52188 2 41 . 1 . 1 7 7 D4P H H 1 8.919 0.004 . 1 . . . . . 7 D4P H . 52188 2 42 . 1 . 1 7 7 D4P H2 H 1 6.829 0.000 . 1 . . . . . 7 D4P H2 . 52188 2 43 . 1 . 1 7 7 D4P H3 H 1 6.506 0.000 . 1 . . . . . 7 D4P H3 . 52188 2 44 . 1 . 1 7 7 D4P H5 H 1 6.506 0.000 . 1 . . . . . 7 D4P H5 . 52188 2 45 . 1 . 1 7 7 D4P H6 H 1 6.829 0.000 . 1 . . . . . 7 D4P H6 . 52188 2 46 . 1 . 1 7 7 D4P HA H 1 6.573 0.000 . 1 . . . . . 7 D4P HA . 52188 2 47 . 1 . 1 8 8 DGH H H 1 8.890 0.002 . 1 . . . . . 8 DGH H . 52188 2 48 . 1 . 1 8 8 DGH HA H 1 6.797 0.000 . 1 . . . . . 8 DGH HA . 52188 2 49 . 1 . 1 8 8 DGH HB H 1 5.427 0.000 . 1 . . . . . 8 DGH HB . 52188 2 50 . 1 . 1 8 8 DGH HD H 1 6.547 0.000 . 1 . . . . . 8 DGH HD . 52188 2 51 . 1 . 1 8 8 DGH HC H 1 6.797 0.000 . 1 . . . . . 8 DGH HC . 52188 2 52 . 1 . 1 8 8 DGH HF H 1 6.547 0.000 . 1 . . . . . 8 DGH HF . 52188 2 53 . 1 . 1 9 9 THR H H 1 8.468 0.000 . 1 . . . . . 9 THR H . 52188 2 54 . 1 . 1 9 9 THR HA H 1 3.590 0.000 . 1 . . . . . 9 THR HA . 52188 2 55 . 1 . 1 9 9 THR HB H 1 3.797 0.000 . 1 . . . . . 9 THR HB . 52188 2 56 . 1 . 1 9 9 THR HG21 H 1 0.902 0.000 . 1 . . . . . 9 THR HG21 . 52188 2 57 . 1 . 1 9 9 THR HG22 H 1 0.902 0.000 . 1 . . . . . 9 THR HG21 . 52188 2 58 . 1 . 1 9 9 THR HG23 H 1 0.902 0.000 . 1 . . . . . 9 THR HG21 . 52188 2 59 . 1 . 1 10 10 PHE H H 1 7.678 0.001 . 1 . . . . . 10 PHE H . 52188 2 60 . 1 . 1 10 10 PHE HA H 1 4.386 0.000 . 1 . . . . . 10 PHE HA . 52188 2 61 . 1 . 1 10 10 PHE HB2 H 1 2.797 0.000 . 2 . . . . . 10 PHE HB2 . 52188 2 62 . 1 . 1 10 10 PHE HB3 H 1 2.348 0.000 . 2 . . . . . 10 PHE HB3 . 52188 2 63 . 1 . 1 10 10 PHE HD1 H 1 7.059 0.000 . 1 . . . . . 10 PHE HD1 . 52188 2 64 . 1 . 1 10 10 PHE HD2 H 1 7.059 0.000 . 1 . . . . . 10 PHE HD2 . 52188 2 65 . 1 . 1 10 10 PHE HE1 H 1 7.234 0.000 . 1 . . . . . 10 PHE HE1 . 52188 2 66 . 1 . 1 10 10 PHE HE2 H 1 7.234 0.000 . 1 . . . . . 10 PHE HE2 . 52188 2 67 . 1 . 1 10 10 PHE HZ H 1 7.207 0.005 . 1 . . . . . 10 PHE HZ . 52188 2 68 . 1 . 1 11 11 ORD H H 1 7.675 0.000 . 1 . . . . . 11 ORD H . 52188 2 69 . 1 . 1 11 11 ORD HA H 1 4.711 0.004 . 1 . . . . . 11 ORD HA . 52188 2 70 . 1 . 1 11 11 ORD HB2 H 1 1.971 0.000 . 2 . . . . . 11 ORD HB2 . 52188 2 71 . 1 . 1 11 11 ORD HB3 H 1 1.894 0.000 . 2 . . . . . 11 ORD HB3 . 52188 2 72 . 1 . 1 11 11 ORD HG2 H 1 1.609 0.007 . 1 . . . . . 11 ORD HG2 . 52188 2 73 . 1 . 1 11 11 ORD HG3 H 1 1.609 0.007 . 1 . . . . . 11 ORD HG3 . 52188 2 74 . 1 . 1 11 11 ORD HD2 H 1 2.958 0.000 . 1 . . . . . 11 ORD HD2 . 52188 2 75 . 1 . 1 11 11 ORD HD3 H 1 2.958 0.000 . 1 . . . . . 11 ORD HD3 . 52188 2 76 . 1 . 1 12 12 D4P H H 1 9.036 0.000 . 1 . . . . . 12 D4P H . 52188 2 77 . 1 . 1 12 12 D4P H2 H 1 7.212 0.000 . 1 . . . . . 12 D4P H2 . 52188 2 78 . 1 . 1 12 12 D4P H3 H 1 6.646 0.000 . 1 . . . . . 12 D4P H3 . 52188 2 79 . 1 . 1 12 12 D4P H5 H 1 6.646 0.000 . 1 . . . . . 12 D4P H5 . 52188 2 80 . 1 . 1 12 12 D4P H6 H 1 7.212 0.000 . 1 . . . . . 12 D4P H6 . 52188 2 81 . 1 . 1 12 12 D4P HA H 1 6.725 0.000 . 1 . . . . . 12 D4P HA . 52188 2 82 . 1 . 1 13 13 DTH H H 1 9.036 0.001 . 1 . . . . . 13 DTH H . 52188 2 83 . 1 . 1 13 13 DTH HA H 1 4.864 0.000 . 1 . . . . . 13 DTH HA . 52188 2 84 . 1 . 1 13 13 DTH HB H 1 4.215 0.000 . 1 . . . . . 13 DTH HB . 52188 2 85 . 1 . 1 13 13 DTH HG21 H 1 0.904 0.001 . 1 . . . . . 13 DTH HG21 . 52188 2 86 . 1 . 1 13 13 DTH HG22 H 1 0.904 0.001 . 1 . . . . . 13 DTH HG21 . 52188 2 87 . 1 . 1 13 13 DTH HG23 H 1 0.904 0.001 . 1 . . . . . 13 DTH HG21 . 52188 2 88 . 1 . 1 14 14 D4P H H 1 8.946 0.001 . 1 . . . . . 14 D4P H . 52188 2 89 . 1 . 1 14 14 D4P H2 H 1 7.174 0.000 . 1 . . . . . 14 D4P H2 . 52188 2 90 . 1 . 1 14 14 D4P HA H 1 5.940 0.000 . 1 . . . . . 14 D4P HA . 52188 2 91 . 1 . 1 14 14 D4P HD H 1 6.787 0.000 . 1 . . . . . 14 D4P HD . 52188 2 92 . 1 . 1 15 15 GLY H H 1 8.128 0.003 . 1 . . . . . 15 GLY H . 52188 2 93 . 1 . 1 15 15 GLY HA2 H 1 3.898 0.000 . 2 . . . . . 15 GLY HA2 . 52188 2 94 . 1 . 1 15 15 GLY HA3 H 1 3.721 0.000 . 2 . . . . . 15 GLY HA3 . 52188 2 95 . 1 . 1 16 16 LEU H H 1 8.435 0.000 . 1 . . . . . 16 LEU H . 52188 2 96 . 1 . 1 16 16 LEU HA H 1 4.257 0.000 . 1 . . . . . 16 LEU HA . 52188 2 97 . 1 . 1 16 16 LEU HB2 H 1 1.552 0.004 . 1 . . . . . 16 LEU HB2 . 52188 2 98 . 1 . 1 16 16 LEU HB3 H 1 1.552 0.004 . 1 . . . . . 16 LEU HB3 . 52188 2 99 . 1 . 1 16 16 LEU HD11 H 1 0.876 0.005 . 2 . . . . . 16 LEU HD11 . 52188 2 100 . 1 . 1 16 16 LEU HD12 H 1 0.876 0.005 . 2 . . . . . 16 LEU HD11 . 52188 2 101 . 1 . 1 16 16 LEU HD13 H 1 0.876 0.005 . 2 . . . . . 16 LEU HD11 . 52188 2 102 . 1 . 1 16 16 LEU HD21 H 1 0.810 0.000 . 2 . . . . . 16 LEU HD21 . 52188 2 103 . 1 . 1 16 16 LEU HD22 H 1 0.810 0.000 . 2 . . . . . 16 LEU HD21 . 52188 2 104 . 1 . 1 16 16 LEU HD23 H 1 0.810 0.000 . 2 . . . . . 16 LEU HD21 . 52188 2 105 . 1 . 1 17 17 DAL H H 1 8.885 0.002 . 1 . . . . . 17 DAL H . 52188 2 106 . 1 . 1 17 17 DAL HA H 1 4.351 0.000 . 1 . . . . . 17 DAL HA . 52188 2 107 . 1 . 1 17 17 DAL HB1 H 1 1.316 0.000 . 1 . . . . . 17 DAL HB1 . 52188 2 108 . 1 . 1 17 17 DAL HB2 H 1 1.316 0.000 . 1 . . . . . 17 DAL HB1 . 52188 2 109 . 1 . 1 17 17 DAL HB3 H 1 1.316 0.000 . 1 . . . . . 17 DAL HB1 . 52188 2 110 . 1 . 1 18 18 D4P H H 1 7.864 0.000 . 1 . . . . . 18 D4P H . 52188 2 111 . 1 . 1 18 18 D4P H2 H 1 6.780 0.000 . 1 . . . . . 18 D4P H2 . 52188 2 112 . 1 . 1 18 18 D4P H3 H 1 6.631 0.000 . 1 . . . . . 18 D4P H3 . 52188 2 113 . 1 . 1 18 18 D4P H5 H 1 6.631 0.000 . 1 . . . . . 18 D4P H5 . 52188 2 114 . 1 . 1 18 18 D4P H6 H 1 6.780 0.000 . 1 . . . . . 18 D4P H6 . 52188 2 115 . 1 . 1 18 18 D4P HA H 1 4.956 0.000 . 1 . . . . . 18 D4P HA . 52188 2 stop_ save_ save_assigned_chemical_shifts_3 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_3 _Assigned_chem_shift_list.Entry_ID 52188 _Assigned_chem_shift_list.ID 3 _Assigned_chem_shift_list.Name 'Recorded at 15C' _Assigned_chem_shift_list.Sample_condition_list_ID 3 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_3 _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 7 '1D 1H' . . . 52188 3 8 '2D 1H-1H NOESY' . . . 52188 3 9 '2D 1H-1H TOCSY' . . . 52188 3 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 4 $software_4 . . 52188 3 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 6NA H6C1 H 1 0.801 0.000 . 1 . . . . . 1 6NA H6C1 . 52188 3 2 . 1 . 1 1 1 6NA HAC1 H 1 2.107 0.000 . 1 . . . . . 1 6NA HAC1 . 52188 3 3 . 1 . 1 1 1 6NA HAC2 H 1 2.107 0.000 . 1 . . . . . 1 6NA HAC2 . 52188 3 4 . 1 . 1 1 1 6NA HBC1 H 1 1.446 0.000 . 1 . . . . . 1 6NA HBC1 . 52188 3 5 . 1 . 1 1 1 6NA HBC2 H 1 1.446 0.000 . 1 . . . . . 1 6NA HBC2 . 52188 3 6 . 1 . 1 1 1 6NA HDC1 H 1 1.184 0.000 . 1 . . . . . 1 6NA HDC1 . 52188 3 7 . 1 . 1 1 1 6NA HDC2 H 1 1.184 0.000 . 1 . . . . . 1 6NA HDC2 . 52188 3 8 . 1 . 1 1 1 6NA HGC1 H 1 1.154 0.000 . 1 . . . . . 1 6NA HGC1 . 52188 3 9 . 1 . 1 1 1 6NA HGC2 H 1 1.154 0.000 . 1 . . . . . 1 6NA HGC2 . 52188 3 10 . 1 . 1 2 2 ASN H H 1 8.155 0.003 . 1 . . . . . 2 ASN H . 52188 3 11 . 1 . 1 2 2 ASN HA H 1 4.494 0.000 . 1 . . . . . 2 ASN HA . 52188 3 12 . 1 . 1 2 2 ASN HB2 H 1 2.410 0.000 . 2 . . . . . 2 ASN HB2 . 52188 3 13 . 1 . 1 2 2 ASN HB3 H 1 2.208 0.000 . 2 . . . . . 2 ASN HB3 . 52188 3 14 . 1 . 1 2 2 ASN HD21 H 1 7.193 0.000 . 2 . . . . . 2 ASN HD21 . 52188 3 15 . 1 . 1 2 2 ASN HD22 H 1 6.604 0.000 . 2 . . . . . 2 ASN HD22 . 52188 3 16 . 1 . 1 3 3 DPP H H 1 8.221 0.000 . 1 . . . . . 3 DPP H . 52188 3 17 . 1 . 1 3 3 DPP HA H 1 4.755 0.005 . 1 . . . . . 3 DPP HA . 52188 3 18 . 1 . 1 3 3 DPP HB2 H 1 3.933 0.000 . 2 . . . . . 3 DPP HB2 . 52188 3 19 . 1 . 1 3 3 DPP HB3 H 1 3.220 0.000 . 2 . . . . . 3 DPP HB3 . 52188 3 20 . 1 . 1 3 3 DPP HG1 H 1 7.589 0.000 . 1 . . . . . 3 DPP HG1 . 52188 3 21 . 1 . 1 4 4 DGH H H 1 9.141 0.000 . 1 . . . . . 4 DGH H . 52188 3 22 . 1 . 1 4 4 DGH HA H 1 7.455 0.004 . 1 . . . . . 4 DGH HA . 52188 3 23 . 1 . 1 4 4 DGH HB H 1 5.828 0.000 . 1 . . . . . 4 DGH HB . 52188 3 24 . 1 . 1 4 4 DGH HD H 1 6.925 0.001 . 1 . . . . . 4 DGH HD . 52188 3 25 . 1 . 1 4 4 DGH HE H 1 9.952 0.002 . 1 . . . . . 4 DGH HE . 52188 3 26 . 1 . 1 4 4 DGH HC H 1 7.455 0.004 . 1 . . . . . 4 DGH HC . 52188 3 27 . 1 . 1 4 4 DGH HF H 1 6.925 0.001 . 1 . . . . . 4 DGH HF . 52188 3 28 . 1 . 1 5 5 ORD H H 1 8.909 0.000 . 1 . . . . . 5 ORD H . 52188 3 29 . 1 . 1 5 5 ORD HA H 1 4.122 0.000 . 1 . . . . . 5 ORD HA . 52188 3 30 . 1 . 1 5 5 ORD HB2 H 1 1.215 0.000 . 2 . . . . . 5 ORD HB2 . 52188 3 31 . 1 . 1 5 5 ORD HB3 H 1 0.423 0.005 . 2 . . . . . 5 ORD HB3 . 52188 3 32 . 1 . 1 5 5 ORD HG2 H 1 1.300 0.008 . 1 . . . . . 5 ORD HG2 . 52188 3 33 . 1 . 1 5 5 ORD HG3 H 1 1.300 0.008 . 1 . . . . . 5 ORD HG3 . 52188 3 34 . 1 . 1 5 5 ORD HD2 H 1 2.525 0.002 . 1 . . . . . 5 ORD HD2 . 52188 3 35 . 1 . 1 5 5 ORD HD3 H 1 2.525 0.002 . 1 . . . . . 5 ORD HD3 . 52188 3 36 . 1 . 1 6 6 DTH H H 1 7.458 0.000 . 1 . . . . . 6 DTH H . 52188 3 37 . 1 . 1 6 6 DTH HA H 1 4.531 0.000 . 1 . . . . . 6 DTH HA . 52188 3 38 . 1 . 1 6 6 DTH HB H 1 4.053 0.000 . 1 . . . . . 6 DTH HB . 52188 3 39 . 1 . 1 6 6 DTH HG21 H 1 0.984 0.000 . 1 . . . . . 6 DTH HG21 . 52188 3 40 . 1 . 1 6 6 DTH HG22 H 1 0.984 0.000 . 1 . . . . . 6 DTH HG21 . 52188 3 41 . 1 . 1 6 6 DTH HG23 H 1 0.984 0.000 . 1 . . . . . 6 DTH HG21 . 52188 3 42 . 1 . 1 7 7 D4P H H 1 9.010 0.001 . 1 . . . . . 7 D4P H . 52188 3 43 . 1 . 1 7 7 D4P H2 H 1 6.784 0.001 . 1 . . . . . 7 D4P H2 . 52188 3 44 . 1 . 1 7 7 D4P H3 H 1 6.474 0.002 . 1 . . . . . 7 D4P H3 . 52188 3 45 . 1 . 1 7 7 D4P H5 H 1 6.474 0.002 . 1 . . . . . 7 D4P H5 . 52188 3 46 . 1 . 1 7 7 D4P H6 H 1 6.784 0.001 . 1 . . . . . 7 D4P H6 . 52188 3 47 . 1 . 1 7 7 D4P HA H 1 6.645 0.000 . 1 . . . . . 7 D4P HA . 52188 3 48 . 1 . 1 8 8 DGH H H 1 8.960 0.000 . 1 . . . . . 8 DGH H . 52188 3 49 . 1 . 1 8 8 DGH HA H 1 6.774 0.000 . 1 . . . . . 8 DGH HA . 52188 3 50 . 1 . 1 8 8 DGH HB H 1 5.423 0.004 . 1 . . . . . 8 DGH HB . 52188 3 51 . 1 . 1 8 8 DGH HD H 1 6.515 0.000 . 1 . . . . . 8 DGH HD . 52188 3 52 . 1 . 1 8 8 DGH HC H 1 6.774 0.000 . 1 . . . . . 8 DGH HC . 52188 3 53 . 1 . 1 8 8 DGH HF H 1 6.515 0.000 . 1 . . . . . 8 DGH HF . 52188 3 54 . 1 . 1 9 9 THR H H 1 8.507 0.000 . 1 . . . . . 9 THR H . 52188 3 55 . 1 . 1 9 9 THR HA H 1 3.543 0.003 . 1 . . . . . 9 THR HA . 52188 3 56 . 1 . 1 9 9 THR HB H 1 3.769 0.000 . 1 . . . . . 9 THR HB . 52188 3 57 . 1 . 1 9 9 THR HG21 H 1 0.882 0.000 . 1 . . . . . 9 THR HG21 . 52188 3 58 . 1 . 1 9 9 THR HG22 H 1 0.882 0.000 . 1 . . . . . 9 THR HG21 . 52188 3 59 . 1 . 1 9 9 THR HG23 H 1 0.882 0.000 . 1 . . . . . 9 THR HG21 . 52188 3 60 . 1 . 1 10 10 PHE H H 1 7.718 0.002 . 1 . . . . . 10 PHE H . 52188 3 61 . 1 . 1 10 10 PHE HA H 1 4.377 0.000 . 1 . . . . . 10 PHE HA . 52188 3 62 . 1 . 1 10 10 PHE HB2 H 1 2.790 0.000 . 2 . . . . . 10 PHE HB2 . 52188 3 63 . 1 . 1 10 10 PHE HB3 H 1 2.263 0.000 . 2 . . . . . 10 PHE HB3 . 52188 3 64 . 1 . 1 10 10 PHE HD1 H 1 7.049 0.001 . 1 . . . . . 10 PHE HD1 . 52188 3 65 . 1 . 1 10 10 PHE HD2 H 1 7.049 0.001 . 1 . . . . . 10 PHE HD2 . 52188 3 66 . 1 . 1 10 10 PHE HE1 H 1 7.249 0.003 . 1 . . . . . 10 PHE HE1 . 52188 3 67 . 1 . 1 10 10 PHE HE2 H 1 7.249 0.003 . 1 . . . . . 10 PHE HE2 . 52188 3 68 . 1 . 1 10 10 PHE HZ H 1 7.212 0.001 . 1 . . . . . 10 PHE HZ . 52188 3 69 . 1 . 1 11 11 ORD H H 1 7.676 0.000 . 1 . . . . . 11 ORD H . 52188 3 70 . 1 . 1 11 11 ORD HA H 1 4.784 0.000 . 1 . . . . . 11 ORD HA . 52188 3 71 . 1 . 1 11 11 ORD HB2 H 1 1.977 0.000 . 1 . . . . . 11 ORD HB2 . 52188 3 72 . 1 . 1 11 11 ORD HB3 H 1 1.917 0.000 . 1 . . . . . 11 ORD HB3 . 52188 3 73 . 1 . 1 11 11 ORD HG2 H 1 1.620 0.001 . 1 . . . . . 11 ORD HG2 . 52188 3 74 . 1 . 1 11 11 ORD HG3 H 1 1.620 0.001 . 1 . . . . . 11 ORD HG3 . 52188 3 75 . 1 . 1 11 11 ORD HD2 H 1 2.947 0.001 . 1 . . . . . 11 ORD HD2 . 52188 3 76 . 1 . 1 11 11 ORD HD3 H 1 2.947 0.001 . 1 . . . . . 11 ORD HD3 . 52188 3 77 . 1 . 1 12 12 D4P H H 1 9.119 0.000 . 1 . . . . . 12 D4P H . 52188 3 78 . 1 . 1 12 12 D4P H2 H 1 7.208 0.003 . 1 . . . . . 12 D4P H2 . 52188 3 79 . 1 . 1 12 12 D4P H3 H 1 6.621 0.001 . 1 . . . . . 12 D4P H3 . 52188 3 80 . 1 . 1 12 12 D4P H5 H 1 6.621 0.001 . 1 . . . . . 12 D4P H5 . 52188 3 81 . 1 . 1 12 12 D4P H6 H 1 7.208 0.003 . 1 . . . . . 12 D4P H6 . 52188 3 82 . 1 . 1 12 12 D4P HA H 1 6.818 0.000 . 1 . . . . . 12 D4P HA . 52188 3 83 . 1 . 1 13 13 DTH H H 1 9.101 0.001 . 1 . . . . . 13 DTH H . 52188 3 84 . 1 . 1 13 13 DTH HA H 1 4.893 0.000 . 1 . . . . . 13 DTH HA . 52188 3 85 . 1 . 1 13 13 DTH HB H 1 4.230 0.002 . 1 . . . . . 13 DTH HB . 52188 3 86 . 1 . 1 13 13 DTH HG21 H 1 0.904 0.001 . 1 . . . . . 13 DTH HG21 . 52188 3 87 . 1 . 1 13 13 DTH HG22 H 1 0.904 0.001 . 1 . . . . . 13 DTH HG21 . 52188 3 88 . 1 . 1 13 13 DTH HG23 H 1 0.904 0.001 . 1 . . . . . 13 DTH HG21 . 52188 3 89 . 1 . 1 14 14 D4P H H 1 9.039 0.000 . 1 . . . . . 14 D4P H . 52188 3 90 . 1 . 1 14 14 D4P H2 H 1 7.163 0.002 . 1 . . . . . 14 D4P H2 . 52188 3 91 . 1 . 1 14 14 D4P H3 H 1 6.775 0.002 . 1 . . . . . 14 D4P H3 . 52188 3 92 . 1 . 1 14 14 D4P H5 H 1 6.775 0.002 . 1 . . . . . 14 D4P H5 . 52188 3 93 . 1 . 1 14 14 D4P H6 H 1 7.163 0.002 . 1 . . . . . 14 D4P H6 . 52188 3 94 . 1 . 1 14 14 D4P HA H 1 5.969 0.001 . 1 . . . . . 14 D4P HA . 52188 3 95 . 1 . 1 15 15 GLY H H 1 8.145 0.001 . 1 . . . . . 15 GLY H . 52188 3 96 . 1 . 1 15 15 GLY HA2 H 1 3.890 0.003 . 2 . . . . . 15 GLY HA2 . 52188 3 97 . 1 . 1 15 15 GLY HA3 H 1 3.753 0.004 . 2 . . . . . 15 GLY HA3 . 52188 3 98 . 1 . 1 16 16 LEU H H 1 8.517 0.000 . 1 . . . . . 16 LEU H . 52188 3 99 . 1 . 1 16 16 LEU HA H 1 4.253 0.000 . 1 . . . . . 16 LEU HA . 52188 3 100 . 1 . 1 16 16 LEU HB2 H 1 1.569 0.000 . 1 . . . . . 16 LEU HB2 . 52188 3 101 . 1 . 1 16 16 LEU HB3 H 1 1.569 0.000 . 1 . . . . . 16 LEU HB3 . 52188 3 102 . 1 . 1 16 16 LEU HG H 1 1.527 0.000 . 1 . . . . . 16 LEU HG . 52188 3 103 . 1 . 1 16 16 LEU HD11 H 1 0.872 0.000 . 2 . . . . . 16 LEU HD11 . 52188 3 104 . 1 . 1 16 16 LEU HD12 H 1 0.872 0.000 . 2 . . . . . 16 LEU HD11 . 52188 3 105 . 1 . 1 16 16 LEU HD13 H 1 0.872 0.000 . 2 . . . . . 16 LEU HD11 . 52188 3 106 . 1 . 1 16 16 LEU HD21 H 1 0.803 0.008 . 2 . . . . . 16 LEU HD21 . 52188 3 107 . 1 . 1 16 16 LEU HD22 H 1 0.803 0.008 . 2 . . . . . 16 LEU HD21 . 52188 3 108 . 1 . 1 16 16 LEU HD23 H 1 0.803 0.008 . 2 . . . . . 16 LEU HD21 . 52188 3 109 . 1 . 1 17 17 DAL H H 1 8.967 0.001 . 1 . . . . . 17 DAL H . 52188 3 110 . 1 . 1 17 17 DAL HA H 1 4.363 0.000 . 1 . . . . . 17 DAL HA . 52188 3 111 . 1 . 1 17 17 DAL HB1 H 1 1.304 0.000 . 1 . . . . . 17 DAL HB1 . 52188 3 112 . 1 . 1 17 17 DAL HB2 H 1 1.304 0.000 . 1 . . . . . 17 DAL HB1 . 52188 3 113 . 1 . 1 17 17 DAL HB3 H 1 1.304 0.000 . 1 . . . . . 17 DAL HB1 . 52188 3 114 . 1 . 1 18 18 D4P H H 1 7.899 0.000 . 1 . . . . . 18 D4P H . 52188 3 115 . 1 . 1 18 18 D4P H2 H 1 6.767 0.000 . 1 . . . . . 18 D4P H2 . 52188 3 116 . 1 . 1 18 18 D4P H3 H 1 6.608 0.000 . 1 . . . . . 18 D4P H3 . 52188 3 117 . 1 . 1 18 18 D4P H5 H 1 6.608 0.000 . 1 . . . . . 18 D4P H5 . 52188 3 118 . 1 . 1 18 18 D4P H6 H 1 6.767 0.000 . 1 . . . . . 18 D4P H6 . 52188 3 119 . 1 . 1 18 18 D4P HA H 1 4.943 0.002 . 1 . . . . . 18 D4P HA . 52188 3 stop_ save_