data_34470 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34470 _Entry.Title ; Solution structure of PD-i6 peptide inhibitor of the human PD-1 extracellular domain ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-12-23 _Entry.Accession_date 2019-12-23 _Entry.Last_release_date 2020-01-10 _Entry.Original_release_date 2020-01-10 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.6.0 _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_experimental_methods.ID _Entry_experimental_methods.Method _Entry_experimental_methods.Subtype _Entry_experimental_methods.Entry_ID 1 'SOLUTION NMR' 'SOLUTION NMR' 34470 stop_ 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 S. Guardiola S. . . . 34470 2 M. Varese M. . . . 34470 3 J. Garcia J. . . . 34470 4 E. Giralt E. . . . 34470 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'DE NOVO PROTEIN' . 34470 Immunotherapy . 34470 'computational design' . 34470 'heterochiral peptide' . 34470 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34470 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 34 34470 '1H chemical shifts' 56 34470 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 . . 2021-01-06 . original BMRB . 34470 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6TT6 . 34470 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34470 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Solution structure of PD-i6 peptide targeting the human PD-1 extracellular domain ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD 0353 _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _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 S. Guardiola S. . . . 34470 1 2 M. Varese M. . . . 34470 1 3 J. Garcia J. . . . 34470 1 4 E. Giralt E. . . . 34470 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34470 _Assembly.ID 1 _Assembly.Name TRP-DTR-VAL-DPR-GLU-ALA-DLY-ASP _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 entity_1 1 $entity_1 A A yes . . . . . . 34470 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34470 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; WXVXEAXD ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer yes _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 8 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 1030.133 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . TRP . 34470 1 2 . DTR . 34470 1 3 . VAL . 34470 1 4 . DPR . 34470 1 5 . GLU . 34470 1 6 . ALA . 34470 1 7 . DLY . 34470 1 8 . ASP . 34470 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 . TRP 1 1 34470 1 . DTR 2 2 34470 1 . VAL 3 3 34470 1 . DPR 4 4 34470 1 . GLU 5 5 34470 1 . ALA 6 6 34470 1 . DLY 7 7 34470 1 . ASP 8 8 34470 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 34470 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 32630 'no natural source' . 'synthetic construct' . . . . . . . . . . . . . . . . . . . . 34470 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 34470 _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' . . . . . . . . . . . . . . . . 34470 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_DLY _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DLY _Chem_comp.Entry_ID 34470 _Chem_comp.ID DLY _Chem_comp.Provenance PDB _Chem_comp.Name D-LYSINE _Chem_comp.Type 'D-PEPTIDE LINKING' _Chem_comp.BMRB_code DLY _Chem_comp.PDB_code DLY _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code K _Chem_comp.Three_letter_code DLY _Chem_comp.Number_atoms_all 24 _Chem_comp.Number_atoms_nh 10 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m1/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C6 H14 N2 O2' _Chem_comp.Formula_weight 146.188 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1C4B _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID C(CCN)CC(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 34470 DLY C(CCN)C[C@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 34470 DLY InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m1/s1 InChI InChI 1.03 34470 DLY KDXKERNSBIXSRK-RXMQYKEDSA-N InChIKey InChI 1.03 34470 DLY NCCCC[C@@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 34470 DLY NCCCC[CH](N)C(O)=O SMILES CACTVS 3.341 34470 DLY O=C(O)C(N)CCCCN SMILES ACDLabs 10.04 34470 DLY stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2R)-2,6-diaminohexanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 34470 DLY D-lysine 'SYSTEMATIC NAME' ACDLabs 10.04 34470 DLY stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 no no . . . . 1.958 . -1.185 . 0.419 . 1.770 0.232 -1.331 1 . 34470 DLY CA CA CA CA . C . . R 0 . . . 1 no no . . . . 2.544 . 0.113 . 0.712 . 0.326 0.498 -1.348 2 . 34470 DLY C C C C . C . . N 0 . . . 1 no no . . . . 1.902 . 1.172 . -0.185 . -0.271 -0.054 -2.616 3 . 34470 DLY O O O O . O . . N 0 . . . 1 no no . . . . 0.678 . 1.242 . -0.292 . 0.220 -1.024 -3.143 4 . 34470 DLY CB CB CB CB . C . . N 0 . . . 1 no no . . . . 2.435 . 0.424 . 2.206 . -0.329 -0.173 -0.140 5 . 34470 DLY CG CG CG CG . C . . N 0 . . . 1 no no . . . . 2.618 . -0.842 . 3.046 . 0.277 0.387 1.147 6 . 34470 DLY CD CD CD CD . C . . N 0 . . . 1 no no . . . . 1.297 . -1.601 . 3.190 . -0.378 -0.283 2.355 7 . 34470 DLY CE CE CE CE . C . . N 0 . . . 1 no no . . . . 1.544 . -3.098 . 3.389 . 0.228 0.277 3.642 8 . 34470 DLY NZ NZ NZ NZ . N . . N 0 . . . 1 no no . . . . 1.361 . -3.467 . 4.810 . -0.401 -0.367 4.802 9 . 34470 DLY OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 2.756 . 1.971 . -0.809 . -1.350 0.530 -3.160 10 . 34470 DLY H H H H . H . . N 0 . . . 1 no no . . . . 0.978 . -1.170 . 0.222 . 2.143 0.602 -2.193 11 . 34470 DLY H2 H2 H2 HN2 . H . . N 0 . . . 1 no yes . . . . 2.024 . -1.424 . -0.570 . 1.882 -0.769 -1.373 12 . 34470 DLY HA HA HA HA . H . . N 0 . . . 1 no no . . . . 3.606 . 0.053 . 0.471 . 0.153 1.573 -1.304 13 . 34470 DLY HB2 HB2 HB2 1HB . H . . N 0 . . . 1 no no . . . . 1.462 . 0.868 . 2.419 . -0.157 -1.248 -0.184 14 . 34470 DLY HB3 HB3 HB3 2HB . H . . N 0 . . . 1 no no . . . . 3.189 . 1.161 . 2.484 . -1.401 0.023 -0.152 15 . 34470 DLY HG2 HG2 HG2 1HG . H . . N 0 . . . 1 no no . . . . 2.999 . -0.577 . 4.031 . 0.104 1.463 1.191 16 . 34470 DLY HG3 HG3 HG3 2HG . H . . N 0 . . . 1 no no . . . . 3.363 . -1.486 . 2.579 . 1.349 0.191 1.159 17 . 34470 DLY HD2 HD2 HD2 1HD . H . . N 0 . . . 1 no no . . . . 0.685 . -1.444 . 2.301 . -0.206 -1.359 2.311 18 . 34470 DLY HD3 HD3 HD3 2HD . H . . N 0 . . . 1 no no . . . . 0.737 . -1.204 . 4.036 . -1.450 -0.087 2.343 19 . 34470 DLY HE2 HE2 HE2 1HE . H . . N 0 . . . 1 no no . . . . 2.554 . -3.352 . 3.067 . 0.055 1.352 3.686 20 . 34470 DLY HE3 HE3 HE3 2HE . H . . N 0 . . . 1 no no . . . . 0.857 . -3.671 . 2.766 . 1.300 0.080 3.655 21 . 34470 DLY HZ1 HZ1 HZ1 1HZ . H . . N 0 . . . 1 no no . . . . 0.413 . -3.297 . 5.129 . 0.027 0.031 5.624 22 . 34470 DLY HZ2 HZ2 HZ2 2HZ . H . . N 0 . . . 1 no no . . . . 1.976 . -2.941 . 5.422 . -1.367 -0.074 4.808 23 . 34470 DLY HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 2.357 . 2.628 . -1.366 . -1.734 0.175 -3.974 24 . 34470 DLY stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CA no N 1 . 34470 DLY 2 . SING N H no N 2 . 34470 DLY 3 . SING N H2 no N 3 . 34470 DLY 4 . SING CA C no N 4 . 34470 DLY 5 . SING CA CB no N 5 . 34470 DLY 6 . SING CA HA no N 6 . 34470 DLY 7 . DOUB C O no N 7 . 34470 DLY 8 . SING C OXT no N 8 . 34470 DLY 9 . SING CB CG no N 9 . 34470 DLY 10 . SING CB HB2 no N 10 . 34470 DLY 11 . SING CB HB3 no N 11 . 34470 DLY 12 . SING CG CD no N 12 . 34470 DLY 13 . SING CG HG2 no N 13 . 34470 DLY 14 . SING CG HG3 no N 14 . 34470 DLY 15 . SING CD CE no N 15 . 34470 DLY 16 . SING CD HD2 no N 16 . 34470 DLY 17 . SING CD HD3 no N 17 . 34470 DLY 18 . SING CE NZ no N 18 . 34470 DLY 19 . SING CE HE2 no N 19 . 34470 DLY 20 . SING CE HE3 no N 20 . 34470 DLY 21 . SING NZ HZ1 no N 21 . 34470 DLY 22 . SING NZ HZ2 no N 22 . 34470 DLY 23 . SING OXT HXT no N 23 . 34470 DLY stop_ save_ save_chem_comp_DPR _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DPR _Chem_comp.Entry_ID 34470 _Chem_comp.ID DPR _Chem_comp.Provenance PDB _Chem_comp.Name D-PROLINE _Chem_comp.Type 'D-PEPTIDE LINKING' _Chem_comp.BMRB_code DPR _Chem_comp.PDB_code DPR _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code P _Chem_comp.Three_letter_code DPR _Chem_comp.Number_atoms_all 17 _Chem_comp.Number_atoms_nh 8 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C5 H9 N O2' _Chem_comp.Formula_weight 115.130 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag yes _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID C1CC(NC1)C(=O)O SMILES 'OpenEye OEToolkits' 1.7.0 34470 DPR C1C[C@@H](NC1)C(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 34470 DPR InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1 InChI InChI 1.03 34470 DPR O=C(O)C1NCCC1 SMILES ACDLabs 12.01 34470 DPR OC(=O)[C@H]1CCCN1 SMILES_CANONICAL CACTVS 3.370 34470 DPR OC(=O)[CH]1CCCN1 SMILES CACTVS 3.370 34470 DPR ONIBWKKTOPOVIA-SCSAIBSYSA-N InChIKey InChI 1.03 34470 DPR stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2R)-pyrrolidine-2-carboxylic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.0 34470 DPR D-proline 'SYSTEMATIC NAME' ACDLabs 12.01 34470 DPR stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 no no . . . . -4.206 . 7.451 . -17.843 . 0.814 0.974 0.670 1 . 34470 DPR CA CA CA CA . C . . R 0 . . . 1 no no . . . . -3.893 . 8.671 . -18.566 . -0.014 -0.244 0.598 2 . 34470 DPR CB CB CB CB . C . . N 0 . . . 1 no no . . . . -5.242 . 9.255 . -18.952 . 0.728 -1.247 -0.310 3 . 34470 DPR CG CG CG CG . C . . N 0 . . . 1 no no . . . . -6.239 . 8.113 . -18.840 . 2.199 -0.759 -0.242 4 . 34470 DPR CD CD CD CD . C . . N 0 . . . 1 no no . . . . -5.571 . 6.986 . -18.070 . 2.016 0.777 -0.168 5 . 34470 DPR C C C C . C . . N 0 . . . 1 no no . . . . -2.999 . 8.379 . -19.774 . -1.360 0.086 0.006 6 . 34470 DPR O O O O . O . . N 0 . . . 1 no no . . . . -3.431 . 7.734 . -20.727 . -1.509 1.105 -0.626 7 . 34470 DPR OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . . . . . . . -2.393 -0.753 0.180 8 . 34470 DPR H H H HT1 . H . . N 0 . . . 1 no yes . . . . -3.576 . 6.736 . -18.147 . 0.293 1.784 0.370 9 . 34470 DPR HA HA HA HA . H . . N 0 . . . 1 no no . . . . -3.318 . 9.388 . -17.962 . -0.138 -0.667 1.595 10 . 34470 DPR HB2 HB2 HB2 HB1 . H . . N 0 . . . 1 no no . . . . -5.517 . 10.078 . -18.276 . 0.639 -2.260 0.083 11 . 34470 DPR HB3 HB3 HB3 HB2 . H . . N 0 . . . 1 no no . . . . -5.215 . 9.648 . -19.979 . 0.351 -1.194 -1.331 12 . 34470 DPR HG2 HG2 HG2 HG1 . H . . N 0 . . . 1 no no . . . . -7.140 . 8.451 . -18.307 . 2.695 -1.137 0.653 13 . 34470 DPR HG3 HG3 HG3 HG2 . H . . N 0 . . . 1 no no . . . . -6.527 . 7.765 . -19.843 . 2.747 -1.045 -1.140 14 . 34470 DPR HD2 HD2 HD2 HD1 . H . . N 0 . . . 1 no no . . . . -5.580 . 6.051 . -18.650 . 1.855 1.188 -1.165 15 . 34470 DPR HD3 HD3 HD3 HD2 . H . . N 0 . . . 1 no no . . . . -6.088 . 6.796 . -17.118 . 2.885 1.241 0.299 16 . 34470 DPR HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . . . . . . . -3.237 -0.500 -0.219 17 . 34470 DPR stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CA no N 1 . 34470 DPR 2 . SING N CD no N 2 . 34470 DPR 3 . SING N H no N 3 . 34470 DPR 4 . SING CA CB no N 4 . 34470 DPR 5 . SING CA C no N 5 . 34470 DPR 6 . SING CA HA no N 6 . 34470 DPR 7 . SING CB CG no N 7 . 34470 DPR 8 . SING CB HB2 no N 8 . 34470 DPR 9 . SING CB HB3 no N 9 . 34470 DPR 10 . SING CG CD no N 10 . 34470 DPR 11 . SING CG HG2 no N 11 . 34470 DPR 12 . SING CG HG3 no N 12 . 34470 DPR 13 . SING CD HD2 no N 13 . 34470 DPR 14 . SING CD HD3 no N 14 . 34470 DPR 15 . DOUB C O no N 15 . 34470 DPR 16 . SING C OXT no N 16 . 34470 DPR 17 . SING OXT HXT no N 17 . 34470 DPR stop_ save_ save_chem_comp_DTR _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DTR _Chem_comp.Entry_ID 34470 _Chem_comp.ID DTR _Chem_comp.Provenance PDB _Chem_comp.Name D-TRYPTOPHAN _Chem_comp.Type 'D-PEPTIDE LINKING' _Chem_comp.BMRB_code DTR _Chem_comp.PDB_code DTR _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code W _Chem_comp.Three_letter_code DTR _Chem_comp.Number_atoms_all 27 _Chem_comp.Number_atoms_nh 15 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m1/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C11 H12 N2 O2' _Chem_comp.Formula_weight 204.225 _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 . _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/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m1/s1 InChI InChI 1.03 34470 DTR N[C@H](Cc1c[nH]c2ccccc12)C(O)=O SMILES_CANONICAL CACTVS 3.341 34470 DTR N[CH](Cc1c[nH]c2ccccc12)C(O)=O SMILES CACTVS 3.341 34470 DTR O=C(O)C(N)Cc2c1ccccc1nc2 SMILES ACDLabs 10.04 34470 DTR QIVBCDIJIAJPQS-SECBINFHSA-N InChIKey InChI 1.03 34470 DTR c1ccc2c(c1)c(c[nH]2)CC(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 34470 DTR c1ccc2c(c1)c(c[nH]2)C[C@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 34470 DTR stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2R)-2-amino-3-(1H-indol-3-yl)propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 34470 DTR D-tryptophan 'SYSTEMATIC NAME' ACDLabs 10.04 34470 DTR stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 no no . . . . 25.884 . -1.142 . 31.084 . -3.573 2.693 6.696 1 . 34470 DTR CA CA CA CA . C . . R 0 . . . 1 no no . . . . 26.759 . -0.275 . 30.317 . -3.624 1.467 5.940 2 . 34470 DTR CB CB CB CB . C . . N 0 . . . 1 no no . . . . 27.586 . 0.645 . 31.239 . -4.233 1.707 4.538 3 . 34470 DTR CG CG CG CG . C . . N 0 . . . 1 yes no . . . . 26.725 . 1.588 . 32.059 . -3.859 0.690 3.536 4 . 34470 DTR CD1 CD1 CD1 CD1 . C . . N 0 . . . 1 yes no . . . . 26.177 . 1.335 . 33.256 . -4.547 -0.472 3.274 5 . 34470 DTR NE1 NE1 NE1 NE1 . N . . N 0 . . . 1 yes no . . . . 25.402 . 2.400 . 33.668 . -3.882 -1.142 2.282 6 . 34470 DTR CE2 CE2 CE2 CE2 . C . . N 0 . . . 1 yes no . . . . 25.459 . 3.371 . 32.706 . -2.768 -0.432 1.894 7 . 34470 DTR CZ2 CZ2 CZ2 CZ2 . C . . N 0 . . . 1 yes no . . . . 24.842 . 4.628 . 32.664 . -1.802 -0.724 0.925 8 . 34470 DTR CH2 CH2 CH2 CH2 . C . . N 0 . . . 1 yes no . . . . 25.090 . 5.406 . 31.550 . -0.767 0.197 0.745 9 . 34470 DTR CZ3 CZ3 CZ3 CZ3 . C . . N 0 . . . 1 yes no . . . . 25.904 . 4.977 . 30.525 . -0.704 1.364 1.504 10 . 34470 DTR CE3 CE3 CE3 CE3 . C . . N 0 . . . 1 yes no . . . . 26.519 . 3.714 . 30.561 . -1.677 1.644 2.470 11 . 34470 DTR CD2 CD2 CD2 CD2 . C . . N 0 . . . 1 yes no . . . . 26.285 . 2.900 . 31.676 . -2.730 0.729 2.669 12 . 34470 DTR C C C C . C . . N 0 . . . 1 no no . . . . 25.913 . 0.577 . 29.346 . -4.393 0.392 6.694 13 . 34470 DTR O O O O . O . . N 0 . . . 1 no no . . . . 26.347 . 0.870 . 28.231 . -5.360 0.640 7.407 14 . 34470 DTR OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . . . . . . . -3.933 -0.869 6.514 15 . 34470 DTR H H H H . H . . N 0 . . . 1 no no . . . . 25.005 . -0.686 . 31.227 . -4.431 3.093 7.035 16 . 34470 DTR HN2 HN2 HN2 HN2 . H . . N 0 . . . 1 no no . . . . 26.304 . -1.341 . 31.969 . -2.722 3.230 6.698 17 . 34470 DTR HA HA HA HA . H . . N 0 . . . 1 no no . . . . 27.461 . -0.903 . 29.749 . -2.588 1.119 5.857 18 . 34470 DTR HB2 HB2 HB2 1HB . H . . N 0 . . . 1 no no . . . . 28.235 . 1.260 . 30.598 . -5.338 1.752 4.630 19 . 34470 DTR HB3 HB3 HB3 2HB . H . . N 0 . . . 1 no no . . . . 28.163 . 0.014 . 31.931 . -3.955 2.728 4.202 20 . 34470 DTR HD1 HD1 HD1 HD1 . H . . N 0 . . . 1 no no . . . . 26.322 . 0.425 . 33.819 . -5.450 -0.884 3.703 21 . 34470 DTR HE1 HE1 HE1 HE1 . H . . N 0 . . . 1 no no . . . . 24.887 . 2.453 . 34.523 . -4.166 -2.030 1.891 22 . 34470 DTR HZ2 HZ2 HZ2 HZ2 . H . . N 0 . . . 1 no no . . . . 24.203 . 4.972 . 33.464 . -1.851 -1.632 0.332 23 . 34470 DTR HH2 HH2 HH2 HH2 . H . . N 0 . . . 1 no no . . . . 24.631 . 6.381 . 31.480 . -0.000 -0.000 0.000 24 . 34470 DTR HZ3 HZ3 HZ3 HZ3 . H . . N 0 . . . 1 no no . . . . 26.073 . 5.624 . 29.677 . 0.110 2.066 1.346 25 . 34470 DTR HE3 HE3 HE3 HE3 . H . . N 0 . . . 1 no no . . . . 27.153 . 3.381 . 29.753 . -1.614 2.557 3.054 26 . 34470 DTR HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . -0.520 . 0.524 . -0.597 . -4.432 -1.562 6.995 27 . 34470 DTR stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CA no N 1 . 34470 DTR 2 . SING N H no N 2 . 34470 DTR 3 . SING N HN2 no N 3 . 34470 DTR 4 . SING CA CB no N 4 . 34470 DTR 5 . SING CA C no N 5 . 34470 DTR 6 . SING CA HA no N 6 . 34470 DTR 7 . SING CB CG no N 7 . 34470 DTR 8 . SING CB HB2 no N 8 . 34470 DTR 9 . SING CB HB3 no N 9 . 34470 DTR 10 . DOUB CG CD1 yes N 10 . 34470 DTR 11 . SING CG CD2 yes N 11 . 34470 DTR 12 . SING CD1 NE1 yes N 12 . 34470 DTR 13 . SING CD1 HD1 no N 13 . 34470 DTR 14 . SING NE1 CE2 yes N 14 . 34470 DTR 15 . SING NE1 HE1 no N 15 . 34470 DTR 16 . DOUB CE2 CZ2 yes N 16 . 34470 DTR 17 . SING CE2 CD2 yes N 17 . 34470 DTR 18 . SING CZ2 CH2 yes N 18 . 34470 DTR 19 . SING CZ2 HZ2 no N 19 . 34470 DTR 20 . DOUB CH2 CZ3 yes N 20 . 34470 DTR 21 . SING CH2 HH2 no N 21 . 34470 DTR 22 . SING CZ3 CE3 yes N 22 . 34470 DTR 23 . SING CZ3 HZ3 no N 23 . 34470 DTR 24 . DOUB CE3 CD2 yes N 24 . 34470 DTR 25 . SING CE3 HE3 no N 25 . 34470 DTR 26 . DOUB C O no N 26 . 34470 DTR 27 . SING C OXT no N 27 . 34470 DTR 28 . SING OXT HXT no N 28 . 34470 DTR stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34470 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '25 mM NA potassium phosphate, 100 mM NA sodium chloride, 90% H2O/10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'potassium phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 34470 1 2 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 34470 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 34470 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 125 . mM 34470 1 pH 6.4 . pH 34470 1 pressure 1 . atm 34470 1 temperature 278 . K 34470 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34470 _Software.ID 1 _Software.Type . _Software.Name TopSpin _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 34470 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . processing 34470 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34470 _Software.ID 2 _Software.Type . _Software.Name 'X-PLOR NIH' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 34470 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'structure calculation' 34470 2 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 34470 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANCE _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 34470 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker AVANCE . 800 . . . 34470 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 34470 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34470 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34470 1 3 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34470 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 34470 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 34470 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 34470 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H NOESY' . . . 34470 1 2 '2D 1H-1H TOCSY' . . . 34470 1 3 '2D 1H-13C HSQC' . . . 34470 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 TRP H H 1 7.71 0.00 . 1 . . . . A 1 TRP H1 . 34470 1 2 . 1 . 1 1 1 TRP HA H 1 4.58 0.00 . 1 . . . . A 1 TRP HA . 34470 1 3 . 1 . 1 1 1 TRP HB2 H 1 3.06 0.00 . . . . . . A 1 TRP HB2 . 34470 1 4 . 1 . 1 1 1 TRP HD1 H 1 7.15 0.00 . 1 . . . . A 1 TRP HD1 . 34470 1 5 . 1 . 1 1 1 TRP HE1 H 1 10.06 0.00 . 1 . . . . A 1 TRP HE1 . 34470 1 6 . 1 . 1 1 1 TRP HE3 H 1 7.62 0.00 . 1 . . . . A 1 TRP HE3 . 34470 1 7 . 1 . 1 1 1 TRP HZ2 H 1 7.18 0.00 . 1 . . . . A 1 TRP HZ2 . 34470 1 8 . 1 . 1 1 1 TRP HZ3 H 1 7.48 0.00 . 1 . . . . A 1 TRP HZ3 . 34470 1 9 . 1 . 1 1 1 TRP HH2 H 1 7.24 0.00 . 1 . . . . A 1 TRP HH2 . 34470 1 10 . 1 . 1 1 1 TRP CA C 13 59.22 0.00 . 1 . . . . A 1 TRP CA . 34470 1 11 . 1 . 1 1 1 TRP CB C 13 28.97 0.00 . 1 . . . . A 1 TRP CB . 34470 1 12 . 1 . 1 1 1 TRP CD1 C 13 122.21 0.00 . 1 . . . . A 1 TRP CD1 . 34470 1 13 . 1 . 1 1 1 TRP CE3 C 13 121.06 0.00 . 1 . . . . A 1 TRP CE3 . 34470 1 14 . 1 . 1 1 1 TRP CZ2 C 13 121.94 0.00 . 1 . . . . A 1 TRP CZ2 . 34470 1 15 . 1 . 1 1 1 TRP CZ3 C 13 114.73 0.00 . 1 . . . . A 1 TRP CZ3 . 34470 1 16 . 1 . 1 1 1 TRP CH2 C 13 124.66 0.00 . 1 . . . . A 1 TRP CH2 . 34470 1 17 . 1 . 1 2 2 DTR H H 1 7.85 0.00 . 1 . . . . A 2 DTR H . 34470 1 18 . 1 . 1 2 2 DTR CA C 13 56.89 0.00 . 1 . . . . A 2 DTR CA . 34470 1 19 . 1 . 1 2 2 DTR CB C 13 28.97 0.00 . 1 . . . . A 2 DTR CB . 34470 1 20 . 1 . 1 2 2 DTR CD1 C 13 127.38 0.00 . 1 . . . . A 2 DTR CD1 . 34470 1 21 . 1 . 1 2 2 DTR CE3 C 13 120.90 0.00 . 1 . . . . A 2 DTR CE3 . 34470 1 22 . 1 . 1 2 2 DTR CH2 C 13 124.66 0.00 . 1 . . . . A 2 DTR CH2 . 34470 1 23 . 1 . 1 2 2 DTR CZ2 C 13 121.91 0.00 . 1 . . . . A 2 DTR CZ2 . 34470 1 24 . 1 . 1 2 2 DTR CZ3 C 13 114.69 0.00 . 1 . . . . A 2 DTR CZ3 . 34470 1 25 . 1 . 1 2 2 DTR HA H 1 4.60 0.00 . 1 . . . . A 2 DTR HA . 34470 1 26 . 1 . 1 2 2 DTR HB2 H 1 3.09 0.00 . . . . . . A 2 DTR HB2 . 34470 1 27 . 1 . 1 2 2 DTR HB3 H 1 3.32 0.00 . . . . . . A 2 DTR HB3 . 34470 1 28 . 1 . 1 2 2 DTR HD1 H 1 7.09 0.00 . 1 . . . . A 2 DTR HD1 . 34470 1 29 . 1 . 1 2 2 DTR HE1 H 1 10.13 0.00 . 1 . . . . A 2 DTR HE1 . 34470 1 30 . 1 . 1 2 2 DTR HE3 H 1 7.58 0.00 . 1 . . . . A 2 DTR HE3 . 34470 1 31 . 1 . 1 2 2 DTR HH2 H 1 7.24 0.00 . 1 . . . . A 2 DTR HH2 . 34470 1 32 . 1 . 1 2 2 DTR HZ2 H 1 7.15 0.00 . 1 . . . . A 2 DTR HZ2 . 34470 1 33 . 1 . 1 2 2 DTR HZ3 H 1 7.48 0.00 . 1 . . . . A 2 DTR HZ3 . 34470 1 34 . 1 . 1 3 3 VAL H H 1 7.97 0.00 . 1 . . . . A 3 VAL H . 34470 1 35 . 1 . 1 3 3 VAL HA H 1 4.48 0.00 . 1 . . . . A 3 VAL HA . 34470 1 36 . 1 . 1 3 3 VAL HB H 1 1.93 0.00 . 1 . . . . A 3 VAL HB . 34470 1 37 . 1 . 1 3 3 VAL HG11 H 1 0.68 0.00 . . . . . . A 3 VAL HG11 . 34470 1 38 . 1 . 1 3 3 VAL HG12 H 1 0.68 0.00 . . . . . . A 3 VAL HG12 . 34470 1 39 . 1 . 1 3 3 VAL HG13 H 1 0.68 0.00 . . . . . . A 3 VAL HG13 . 34470 1 40 . 1 . 1 3 3 VAL HG21 H 1 0.49 0.00 . . . . . . A 3 VAL HG21 . 34470 1 41 . 1 . 1 3 3 VAL HG22 H 1 0.49 0.00 . . . . . . A 3 VAL HG22 . 34470 1 42 . 1 . 1 3 3 VAL HG23 H 1 0.49 0.00 . . . . . . A 3 VAL HG23 . 34470 1 43 . 1 . 1 3 3 VAL CA C 13 59.22 0.00 . 1 . . . . A 3 VAL CA . 34470 1 44 . 1 . 1 3 3 VAL CB C 13 32.18 0.00 . 1 . . . . A 3 VAL CB . 34470 1 45 . 1 . 1 3 3 VAL CG1 C 13 21.08 0.00 . . . . . . A 3 VAL CG1 . 34470 1 46 . 1 . 1 3 3 VAL CG2 C 13 19.12 0.00 . . . . . . A 3 VAL CG2 . 34470 1 47 . 1 . 1 4 4 DPR CA C 13 63.66 0.00 . 1 . . . . A 4 DPR CA . 34470 1 48 . 1 . 1 4 4 DPR CB C 13 31.68 0.00 . 1 . . . . A 4 DPR CB . 34470 1 49 . 1 . 1 4 4 DPR CD C 13 50.81 0.00 . 1 . . . . A 4 DPR CD . 34470 1 50 . 1 . 1 4 4 DPR CG C 13 37.43 0.00 . 1 . . . . A 4 DPR CG . 34470 1 51 . 1 . 1 4 4 DPR HA H 1 4.34 0.00 . 1 . . . . A 4 DPR HA . 34470 1 52 . 1 . 1 4 4 DPR HB2 H 1 1.98 0.00 . . . . . . A 4 DPR HB2 . 34470 1 53 . 1 . 1 4 4 DPR HB3 H 1 2.25 0.00 . . . . . . A 4 DPR HB3 . 34470 1 54 . 1 . 1 4 4 DPR HD2 H 1 3.65 0.00 . . . . . . A 4 DPR HD2 . 34470 1 55 . 1 . 1 4 4 DPR HD3 H 1 3.71 0.00 . . . . . . A 4 DPR HD3 . 34470 1 56 . 1 . 1 4 4 DPR HG2 H 1 1.99 0.00 . . . . . . A 4 DPR HG2 . 34470 1 57 . 1 . 1 4 4 DPR HG3 H 1 2.04 0.00 . . . . . . A 4 DPR HG3 . 34470 1 58 . 1 . 1 5 5 GLU H H 1 8.85 0.00 . 1 . . . . A 5 GLU H . 34470 1 59 . 1 . 1 5 5 GLU HA H 1 4.22 0.00 . 1 . . . . A 5 GLU HA . 34470 1 60 . 1 . 1 5 5 GLU HB2 H 1 2.86 0.00 . . . . . . A 5 GLU HB2 . 34470 1 61 . 1 . 1 5 5 GLU HB3 H 1 2.16 0.00 . . . . . . A 5 GLU HB3 . 34470 1 62 . 1 . 1 5 5 GLU HG2 H 1 2.23 0.00 . . . . . . A 5 GLU HG2 . 34470 1 63 . 1 . 1 5 5 GLU CA C 13 56.76 0.00 . 1 . . . . A 5 GLU CA . 34470 1 64 . 1 . 1 5 5 GLU CB C 13 29.59 0.00 . 1 . . . . A 5 GLU CB . 34470 1 65 . 1 . 1 5 5 GLU CG C 13 35.98 0.00 . 1 . . . . A 5 GLU CG . 34470 1 66 . 1 . 1 6 6 ALA H H 1 8.02 0.00 . 1 . . . . A 6 ALA H . 34470 1 67 . 1 . 1 6 6 ALA HA H 1 4.27 0.00 . 1 . . . . A 6 ALA HA . 34470 1 68 . 1 . 1 6 6 ALA HB1 H 1 1.35 0.00 . 1 . . . . A 6 ALA HB1 . 34470 1 69 . 1 . 1 6 6 ALA HB2 H 1 1.35 0.00 . 1 . . . . A 6 ALA HB2 . 34470 1 70 . 1 . 1 6 6 ALA HB3 H 1 1.35 0.00 . 1 . . . . A 6 ALA HB3 . 34470 1 71 . 1 . 1 6 6 ALA CA C 13 52.83 0.00 . 1 . . . . A 6 ALA CA . 34470 1 72 . 1 . 1 6 6 ALA CB C 13 18.88 0.00 . 1 . . . . A 6 ALA CB . 34470 1 73 . 1 . 1 7 7 DLY H H 1 7.87 0.00 . 1 . . . . A 7 DLY H . 34470 1 74 . 1 . 1 7 7 DLY CA C 13 56.90 0.00 . 1 . . . . A 7 DLY CA . 34470 1 75 . 1 . 1 7 7 DLY CB C 13 32.28 0.00 . 1 . . . . A 7 DLY CB . 34470 1 76 . 1 . 1 7 7 DLY CD C 13 29.04 0.00 . 1 . . . . A 7 DLY CD . 34470 1 77 . 1 . 1 7 7 DLY CE C 13 42.05 0.00 . 1 . . . . A 7 DLY CE . 34470 1 78 . 1 . 1 7 7 DLY CG C 13 24.58 0.00 . 1 . . . . A 7 DLY CG . 34470 1 79 . 1 . 1 7 7 DLY HA H 1 4.15 0.00 . 1 . . . . A 7 DLY HA . 34470 1 80 . 1 . 1 7 7 DLY HB2 H 1 1.76 0.00 . . . . . . A 7 DLY HB2 . 34470 1 81 . 1 . 1 7 7 DLY HB3 H 1 1.80 0.00 . . . . . . A 7 DLY HB3 . 34470 1 82 . 1 . 1 7 7 DLY HD3 H 1 1.65 0.00 . . . . . . A 7 DLY HD3 . 34470 1 83 . 1 . 1 7 7 DLY HE3 H 1 2.97 0.00 . . . . . . A 7 DLY HE3 . 34470 1 84 . 1 . 1 7 7 DLY HG3 H 1 1.37 0.00 . . . . . . A 7 DLY HG3 . 34470 1 85 . 1 . 1 8 8 ASP H H 1 7.87 0.00 . 1 . . . . A 8 ASP H . 34470 1 86 . 1 . 1 8 8 ASP HA H 1 4.43 0.00 . 1 . . . . A 8 ASP HA . 34470 1 87 . 1 . 1 8 8 ASP HB2 H 1 2.50 0.00 . . . . . . A 8 ASP HB2 . 34470 1 88 . 1 . 1 8 8 ASP HB3 H 1 2.15 0.00 . . . . . . A 8 ASP HB3 . 34470 1 89 . 1 . 1 8 8 ASP CA C 13 55.22 0.00 . 1 . . . . A 8 ASP CA . 34470 1 90 . 1 . 1 8 8 ASP CB C 13 40.16 0.00 . 1 . . . . A 8 ASP CB . 34470 1 stop_ save_