data_34491 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34491 _Entry.Title ; Cortistatin analog with improved immunoregulatory activity ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-02-13 _Entry.Accession_date 2020-02-13 _Entry.Last_release_date 2020-07-14 _Entry.Original_release_date 2020-07-14 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 A. Rol A. . . . 34491 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID Analogue . 34491 HORMONE . 34491 'Medical Chemistry' . 34491 Peptidomimetic . 34491 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34491 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 106 34491 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2021-09-12 2020-02-13 update BMRB 'update entry citation' 34491 1 . . 2021-01-26 2020-02-13 original author 'original release' 34491 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6Y1Q 'BMRB Entry Tracking System' 34491 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34491 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 33767180 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Structure-based design of a Cortistatin analogue with immunomodulatory activity in models of inflammatory bowel disease ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nat. Commun.' _Citation.Journal_name_full 'Nature Communications' _Citation.Journal_volume 12 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN 2041-1723 _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 1869 _Citation.Page_last 1869 _Citation.Year 2021 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 A. Rol A. . . . 34491 1 2 T. Todorovski T. . . . 34491 1 3 P. Martin-Malpartida P. . . . 34491 1 4 A. Escola A. . . . 34491 1 5 E. Gonzalez-Rey E. . . . 34491 1 6 E. Aragon E. . . . 34491 1 7 X. Verdaguer X. . . . 34491 1 8 M. Valles-Miret M. . . . 34491 1 9 J. Farrera-Sinfreu J. . . . 34491 1 10 E. Puig E. . . . 34491 1 11 J. Fernandez-Carneado J. . . . 34491 1 12 B. Ponsati B. . . . 34491 1 13 M. Delgado M. . . . 34491 1 14 A. Riera A. . . . 34491 1 15 M. Macias M. J. . . 34491 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34491 _Assembly.ID 1 _Assembly.Name 'Analog 5' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 unit_1 1 $entity_1 A A yes . . . . . . 34491 1 2 unit_2 2 $entity_OCA B A no . . . . . . 34491 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 2 2 SG . 1 . 1 CYS 13 13 SG . . . . . . . . . . . . 34491 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34491 _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 ; PCKNXFXKTFTSCK ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer yes _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 14 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 1766.154 _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 2 PRO . 34491 1 2 3 CYS . 34491 1 3 4 LYS . 34491 1 4 5 ASN . 34491 1 5 6 O6H . 34491 1 6 7 PHE . 34491 1 7 8 DTR . 34491 1 8 9 LYS . 34491 1 9 10 THR . 34491 1 10 11 PHE . 34491 1 11 12 THR . 34491 1 12 13 SER . 34491 1 13 14 CYS . 34491 1 14 15 LYS . 34491 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 . PRO 1 1 34491 1 . CYS 2 2 34491 1 . LYS 3 3 34491 1 . ASN 4 4 34491 1 . O6H 5 5 34491 1 . PHE 6 6 34491 1 . DTR 7 7 34491 1 . LYS 8 8 34491 1 . THR 9 9 34491 1 . PHE 10 10 34491 1 . THR 11 11 34491 1 . SER 12 12 34491 1 . CYS 13 13 34491 1 . LYS 14 14 34491 1 stop_ save_ save_entity_OCA _Entity.Sf_category entity _Entity.Sf_framecode entity_OCA _Entity.Entry_ID 34491 _Entity.ID 2 _Entity.BMRB_code OCA _Entity.Name entity_OCA _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _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 . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID OCA _Entity.Nonpolymer_comp_label $chem_comp_OCA _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 144.211 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'OCTANOIC ACID (CAPRYLIC ACID)' BMRB 34491 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'OCTANOIC ACID (CAPRYLIC ACID)' BMRB 34491 2 OCA 'Three letter code' 34491 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 OCA $chem_comp_OCA 34491 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 34491 _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' . . . . . synthetic construct . . . . . . . . . . . . . 34491 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 34491 _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' . . . . . . . . . . . . . . . . 34491 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_DTR _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DTR _Chem_comp.Entry_ID 34491 _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 34491 DTR N[C@H](Cc1c[nH]c2ccccc12)C(O)=O SMILES_CANONICAL CACTVS 3.341 34491 DTR N[CH](Cc1c[nH]c2ccccc12)C(O)=O SMILES CACTVS 3.341 34491 DTR O=C(O)C(N)Cc2c1ccccc1nc2 SMILES ACDLabs 10.04 34491 DTR QIVBCDIJIAJPQS-SECBINFHSA-N InChIKey InChI 1.03 34491 DTR c1ccc2c(c1)c(c[nH]2)CC(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 34491 DTR c1ccc2c(c1)c(c[nH]2)C[C@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 34491 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 34491 DTR D-tryptophan 'SYSTEMATIC NAME' ACDLabs 10.04 34491 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 . 34491 DTR CA CA CA CA . C . . R 0 . . . 1 no no . . . . 26.759 . -0.275 . 30.317 . -3.624 1.467 5.940 2 . 34491 DTR CB CB CB CB . C . . N 0 . . . 1 no no . . . . 27.586 . 0.645 . 31.239 . -4.233 1.707 4.538 3 . 34491 DTR CG CG CG CG . C . . N 0 . . . 1 yes no . . . . 26.725 . 1.588 . 32.059 . -3.859 0.690 3.536 4 . 34491 DTR CD1 CD1 CD1 CD1 . C . . N 0 . . . 1 yes no . . . . 26.177 . 1.335 . 33.256 . -4.547 -0.472 3.274 5 . 34491 DTR NE1 NE1 NE1 NE1 . N . . N 0 . . . 1 yes no . . . . 25.402 . 2.400 . 33.668 . -3.882 -1.142 2.282 6 . 34491 DTR CE2 CE2 CE2 CE2 . C . . N 0 . . . 1 yes no . . . . 25.459 . 3.371 . 32.706 . -2.768 -0.432 1.894 7 . 34491 DTR CZ2 CZ2 CZ2 CZ2 . C . . N 0 . . . 1 yes no . . . . 24.842 . 4.628 . 32.664 . -1.802 -0.724 0.925 8 . 34491 DTR CH2 CH2 CH2 CH2 . C . . N 0 . . . 1 yes no . . . . 25.090 . 5.406 . 31.550 . -0.767 0.197 0.745 9 . 34491 DTR CZ3 CZ3 CZ3 CZ3 . C . . N 0 . . . 1 yes no . . . . 25.904 . 4.977 . 30.525 . -0.704 1.364 1.504 10 . 34491 DTR CE3 CE3 CE3 CE3 . C . . N 0 . . . 1 yes no . . . . 26.519 . 3.714 . 30.561 . -1.677 1.644 2.470 11 . 34491 DTR CD2 CD2 CD2 CD2 . C . . N 0 . . . 1 yes no . . . . 26.285 . 2.900 . 31.676 . -2.730 0.729 2.669 12 . 34491 DTR C C C C . C . . N 0 . . . 1 no no . . . . 25.913 . 0.577 . 29.346 . -4.393 0.392 6.694 13 . 34491 DTR O O O O . O . . N 0 . . . 1 no no . . . . 26.347 . 0.870 . 28.231 . -5.360 0.640 7.407 14 . 34491 DTR OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . . . . . . . -3.933 -0.869 6.514 15 . 34491 DTR H H H H . H . . N 0 . . . 1 no no . . . . 25.005 . -0.686 . 31.227 . -4.431 3.093 7.035 16 . 34491 DTR HN2 HN2 HN2 HN2 . H . . N 0 . . . 1 no no . . . . 26.304 . -1.341 . 31.969 . -2.722 3.230 6.698 17 . 34491 DTR HA HA HA HA . H . . N 0 . . . 1 no no . . . . 27.461 . -0.903 . 29.749 . -2.588 1.119 5.857 18 . 34491 DTR HB2 HB2 HB2 1HB . H . . N 0 . . . 1 no no . . . . 28.235 . 1.260 . 30.598 . -5.338 1.752 4.630 19 . 34491 DTR HB3 HB3 HB3 2HB . H . . N 0 . . . 1 no no . . . . 28.163 . 0.014 . 31.931 . -3.955 2.728 4.202 20 . 34491 DTR HD1 HD1 HD1 HD1 . H . . N 0 . . . 1 no no . . . . 26.322 . 0.425 . 33.819 . -5.450 -0.884 3.703 21 . 34491 DTR HE1 HE1 HE1 HE1 . H . . N 0 . . . 1 no no . . . . 24.887 . 2.453 . 34.523 . -4.166 -2.030 1.891 22 . 34491 DTR HZ2 HZ2 HZ2 HZ2 . H . . N 0 . . . 1 no no . . . . 24.203 . 4.972 . 33.464 . -1.851 -1.632 0.332 23 . 34491 DTR HH2 HH2 HH2 HH2 . H . . N 0 . . . 1 no no . . . . 24.631 . 6.381 . 31.480 . -0.000 -0.000 0.000 24 . 34491 DTR HZ3 HZ3 HZ3 HZ3 . H . . N 0 . . . 1 no no . . . . 26.073 . 5.624 . 29.677 . 0.110 2.066 1.346 25 . 34491 DTR HE3 HE3 HE3 HE3 . H . . N 0 . . . 1 no no . . . . 27.153 . 3.381 . 29.753 . -1.614 2.557 3.054 26 . 34491 DTR HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . -0.520 . 0.524 . -0.597 . -4.432 -1.562 6.995 27 . 34491 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 . 34491 DTR 2 . SING N H no N 2 . 34491 DTR 3 . SING N HN2 no N 3 . 34491 DTR 4 . SING CA CB no N 4 . 34491 DTR 5 . SING CA C no N 5 . 34491 DTR 6 . SING CA HA no N 6 . 34491 DTR 7 . SING CB CG no N 7 . 34491 DTR 8 . SING CB HB2 no N 8 . 34491 DTR 9 . SING CB HB3 no N 9 . 34491 DTR 10 . DOUB CG CD1 yes N 10 . 34491 DTR 11 . SING CG CD2 yes N 11 . 34491 DTR 12 . SING CD1 NE1 yes N 12 . 34491 DTR 13 . SING CD1 HD1 no N 13 . 34491 DTR 14 . SING NE1 CE2 yes N 14 . 34491 DTR 15 . SING NE1 HE1 no N 15 . 34491 DTR 16 . DOUB CE2 CZ2 yes N 16 . 34491 DTR 17 . SING CE2 CD2 yes N 17 . 34491 DTR 18 . SING CZ2 CH2 yes N 18 . 34491 DTR 19 . SING CZ2 HZ2 no N 19 . 34491 DTR 20 . DOUB CH2 CZ3 yes N 20 . 34491 DTR 21 . SING CH2 HH2 no N 21 . 34491 DTR 22 . SING CZ3 CE3 yes N 22 . 34491 DTR 23 . SING CZ3 HZ3 no N 23 . 34491 DTR 24 . DOUB CE3 CD2 yes N 24 . 34491 DTR 25 . SING CE3 HE3 no N 25 . 34491 DTR 26 . DOUB C O no N 26 . 34491 DTR 27 . SING C OXT no N 27 . 34491 DTR 28 . SING OXT HXT no N 28 . 34491 DTR stop_ save_ save_chem_comp_O6H _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_O6H _Chem_comp.Entry_ID 34491 _Chem_comp.ID O6H _Chem_comp.Provenance PDB _Chem_comp.Name 2,4,6-trimethyl-L-phenylalanine _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code O6H _Chem_comp.PDB_code O6H _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-06-19 _Chem_comp.Modified_date 2020-06-19 _Chem_comp.Release_status HOLD _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code W _Chem_comp.Three_letter_code O6H _Chem_comp.Number_atoms_all 31 _Chem_comp.Number_atoms_nh 14 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C12H17NO/c1-8-4-9(2)12(10(3)5-8)6-11(13)7-14/h4-5,7,11H,6,13H2,1-3H3/t11-/m0/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 TRP _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 (2~{S})-2-azanyl-3-(2,4,6-trimethylphenyl)propanal _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C12 H17 N O' _Chem_comp.Formula_weight 191.269 _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 6Y1Q _Chem_comp.Processing_site PDBE _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 Cc1cc(C)c(C[C@H](N)C=O)c(C)c1 SMILES_CANONICAL CACTVS 3.385 34491 O6H Cc1cc(C)c(C[CH](N)C=O)c(C)c1 SMILES CACTVS 3.385 34491 O6H Cc1cc(c(c(c1)C)CC(C=O)N)C SMILES 'OpenEye OEToolkits' 2.0.7 34491 O6H Cc1cc(c(c(c1)C)C[C@@H](C=O)N)C SMILES_CANONICAL 'OpenEye OEToolkits' 2.0.7 34491 O6H FOSMJUMIWSFXPN-NSHDSACASA-N InChIKey InChI 1.03 34491 O6H InChI=1S/C12H17NO/c1-8-4-9(2)12(10(3)5-8)6-11(13)7-14/h4-5,7,11H,6,13H2,1-3H3/t11-/m0/s1 InChI InChI 1.03 34491 O6H 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 (2~{S})-2-azanyl-3-(2,4,6-trimethylphenyl)propanal 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 2.0.7 34491 O6H 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 N1 . N . . N 0 . . . 1 no no . . . . -2.441 . -2.950 . 1.525 . -1.980 0.945 -1.106 1 . 34491 O6H CA CA CA C1 . C . . S 0 . . . 1 no no . . . . -3.208 . -3.849 . 2.381 . -2.061 -0.326 -0.375 2 . 34491 O6H C C C C2 . C . . N 0 . . . 1 no no . . . . -4.449 . -4.383 . 1.681 . -3.491 -0.589 0.020 3 . 34491 O6H O O O O1 . O . . N 0 . . . 1 no no . . . . -4.820 . -5.543 . 1.847 . -4.354 0.201 -0.277 4 . 34491 O6H CG CG CG C3 . C . . N 0 . . . 1 yes no . . . . -2.418 . -2.730 . 4.527 . 0.258 -0.128 0.482 5 . 34491 O6H CB CB CB C4 . C . . N 0 . . . 1 no no . . . . -3.599 . -3.161 . 3.692 . -1.191 -0.247 0.881 6 . 34491 O6H CD1 CD1 CD1 C5 . C . . N 0 . . . 1 yes no . . . . -1.743 . -3.632 . 5.343 . 0.856 1.117 0.415 7 . 34491 O6H CF1 CF1 CF1 C6 . C . . N 0 . . . 1 no no . . . . -2.188 . -5.063 . 5.403 . 0.059 2.354 0.741 8 . 34491 O6H CD2 CD2 CD2 C7 . C . . N 0 . . . 1 yes no . . . . -1.974 . -1.416 . 4.504 . 0.990 -1.263 0.189 9 . 34491 O6H CF2 CF2 CF2 C8 . C . . N 0 . . . 1 no no . . . . -2.675 . -0.416 . 3.640 . 0.338 -2.620 0.262 10 . 34491 O6H CE1 CE1 CE1 C9 . C . . N 0 . . . 1 yes no . . . . -0.661 . -3.234 . 6.109 . 2.184 1.227 0.050 11 . 34491 O6H CE2 CE2 CE2 C10 . C . . N 0 . . . 1 yes no . . . . -0.896 . -1.006 . 5.263 . 2.320 -1.153 -0.171 12 . 34491 O6H CZ CZ CZ C11 . C . . N 0 . . . 1 yes no . . . . -0.245 . -1.919 . 6.062 . 2.915 0.092 -0.249 13 . 34491 O6H CH CH CH C12 . C . . N 0 . . . 1 no no . . . . 0.924 . -1.476 . 6.888 . 4.365 0.211 -0.642 14 . 34491 O6H H1 H1 H1 H1 . H . . N 0 . . . 1 no no . . . . -1.637 . -2.622 . 2.021 . -2.458 0.883 -1.993 15 . 34491 O6H H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . -2.149 . -3.440 . 0.704 . -2.345 1.705 -0.552 16 . 34491 O6H HA HA HA H4 . H . . N 0 . . . 1 no no . . . . -2.573 . -4.710 . 2.636 . -1.705 -1.135 -1.013 17 . 34491 O6H H3 H3 H3 H5 . H . . N 0 . . . 1 no no . . . . -5.013 . -3.733 . 1.028 . -3.744 -1.484 0.569 18 . 34491 O6H HB1 HB1 HB1 H6 . H . . N 0 . . . 1 no no . . . . -4.198 . -2.270 . 3.451 . -1.479 0.624 1.469 19 . 34491 O6H HB2 HB2 HB2 H7 . H . . N 0 . . . 1 no no . . . . -4.206 . -3.862 . 4.284 . -1.330 -1.149 1.477 20 . 34491 O6H HF11 HF11 HF11 H8 . H . . N 0 . . . 0 no no . . . . -1.658 . -5.645 . 4.634 . 0.068 2.519 1.818 21 . 34491 O6H HF12 HF12 HF12 H9 . H . . N 0 . . . 0 no no . . . . -1.961 . -5.476 . 6.397 . 0.501 3.214 0.238 22 . 34491 O6H HF13 HF13 HF13 H10 . H . . N 0 . . . 0 no no . . . . -3.272 . -5.118 . 5.222 . -0.969 2.224 0.402 23 . 34491 O6H HF23 HF23 HF23 H11 . H . . N 0 . . . 0 no no . . . . -3.486 . 0.059 . 4.212 . -0.093 -2.868 -0.708 24 . 34491 O6H HF22 HF22 HF22 H12 . H . . N 0 . . . 0 no no . . . . -1.959 . 0.352 . 3.313 . 1.084 -3.367 0.531 25 . 34491 O6H HF21 HF21 HF21 H13 . H . . N 0 . . . 0 no no . . . . -3.096 . -0.923 . 2.759 . -0.449 -2.605 1.016 26 . 34491 O6H HE1 HE1 HE1 H14 . H . . N 0 . . . 1 no no . . . . -0.147 . -3.946 . 6.738 . 2.651 2.199 -0.002 27 . 34491 O6H HE2 HE2 HE2 H15 . H . . N 0 . . . 1 no no . . . . -0.566 . 0.022 . 5.230 . 2.892 -2.040 -0.400 28 . 34491 O6H HH2 HH2 HH2 H16 . H . . N 0 . . . 1 no no . . . . 0.570 . -1.138 . 7.873 . 4.441 0.308 -1.725 29 . 34491 O6H HH3 HH3 HH3 H17 . H . . N 0 . . . 1 no no . . . . 1.621 . -2.317 . 7.018 . 4.799 1.091 -0.167 30 . 34491 O6H HH1 HH1 HH1 H18 . H . . N 0 . . . 1 no no . . . . 1.439 . -0.648 . 6.379 . 4.903 -0.679 -0.318 31 . 34491 O6H 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 . 34491 O6H 2 . DOUB C O no N 2 . 34491 O6H 3 . SING C CA no N 3 . 34491 O6H 4 . SING CA CB no N 4 . 34491 O6H 5 . SING CF2 CD2 no N 5 . 34491 O6H 6 . SING CB CG no N 6 . 34491 O6H 7 . DOUB CD2 CG yes N 7 . 34491 O6H 8 . SING CD2 CE2 yes N 8 . 34491 O6H 9 . SING CG CD1 yes N 9 . 34491 O6H 10 . DOUB CE2 CZ yes N 10 . 34491 O6H 11 . SING CD1 CF1 no N 11 . 34491 O6H 12 . DOUB CD1 CE1 yes N 12 . 34491 O6H 13 . SING CZ CE1 yes N 13 . 34491 O6H 14 . SING CZ CH no N 14 . 34491 O6H 15 . SING N H1 no N 15 . 34491 O6H 16 . SING N H2 no N 16 . 34491 O6H 17 . SING CA HA no N 17 . 34491 O6H 18 . SING C H3 no N 18 . 34491 O6H 19 . SING CB HB1 no N 19 . 34491 O6H 20 . SING CB HB2 no N 20 . 34491 O6H 21 . SING CF1 HF11 no N 21 . 34491 O6H 22 . SING CF1 HF12 no N 22 . 34491 O6H 23 . SING CF1 HF13 no N 23 . 34491 O6H 24 . SING CF2 HF23 no N 24 . 34491 O6H 25 . SING CF2 HF22 no N 25 . 34491 O6H 26 . SING CF2 HF21 no N 26 . 34491 O6H 27 . SING CE1 HE1 no N 27 . 34491 O6H 28 . SING CE2 HE2 no N 28 . 34491 O6H 29 . SING CH HH2 no N 29 . 34491 O6H 30 . SING CH HH3 no N 30 . 34491 O6H 31 . SING CH HH1 no N 31 . 34491 O6H stop_ save_ save_chem_comp_OCA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_OCA _Chem_comp.Entry_ID 34491 _Chem_comp.ID OCA _Chem_comp.Provenance PDB _Chem_comp.Name 'OCTANOIC ACID (CAPRYLIC ACID)' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code OCA _Chem_comp.PDB_code OCA _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 . _Chem_comp.Three_letter_code OCA _Chem_comp.Number_atoms_all 26 _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/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10) _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 'C8 H16 O2' _Chem_comp.Formula_weight 144.211 _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 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 CCCCCCCC(=O)O SMILES 'OpenEye OEToolkits' 1.5.0 34491 OCA CCCCCCCC(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 34491 OCA CCCCCCCC(O)=O SMILES CACTVS 3.341 34491 OCA CCCCCCCC(O)=O SMILES_CANONICAL CACTVS 3.341 34491 OCA InChI=1S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10) InChI InChI 1.03 34491 OCA O=C(O)CCCCCCC SMILES ACDLabs 10.04 34491 OCA WWZKQHOCKIZLMA-UHFFFAOYSA-N InChIKey InChI 1.03 34491 OCA 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 'octanoic acid' 'SYSTEMATIC NAME' ACDLabs 10.04 34491 OCA 'octanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 34491 OCA 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 C1 C1 C1 C1 . C . . N 0 . . . 1 no no . . . . 105.924 . 5.246 . 54.063 . -5.587 2.352 6.172 1 . 34491 OCA C2 C2 C2 C2 . C . . N 0 . . . 1 no no . . . . 107.205 . 4.581 . 54.522 . -5.974 1.520 4.970 2 . 34491 OCA C3 C3 C3 C3 . C . . N 0 . . . 1 no no . . . . 107.017 . 3.741 . 55.777 . -4.981 1.687 3.820 3 . 34491 OCA C4 C4 C4 C4 . C . . N 0 . . . 1 no no . . . . 106.656 . 4.588 . 56.996 . -5.346 0.869 2.577 4 . 34491 OCA C5 C5 C5 C5 . C . . N 0 . . . 1 no no . . . . 106.615 . 3.719 . 58.245 . -4.357 0.954 1.410 5 . 34491 OCA C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . 106.692 . 4.554 . 59.507 . -4.761 0.100 0.207 6 . 34491 OCA C7 C7 C7 C7 . C . . N 0 . . . 1 no no . . . . 107.043 . 3.695 . 60.719 . -3.736 0.216 -0.923 7 . 34491 OCA C8 C8 C8 C8 . C . . N 0 . . . 1 no no . . . . 108.389 . 2.991 . 60.623 . -4.151 -0.601 -2.137 8 . 34491 OCA O1 O1 O1 O1 . O . . N 0 . . . 1 no no . . . . 105.020 . 4.517 . 53.605 . -4.599 3.068 6.252 9 . 34491 OCA O2 O2 O2 O2 . O . . N 0 . . . 1 no yes . . . . . . . . . . -6.488 2.214 7.180 10 . 34491 OCA H21 H21 H21 1H2 . H . . N 0 . . . 1 no no . . . . 107.927 . 5.377 . 54.759 . -6.007 0.469 5.277 11 . 34491 OCA H22 H22 H22 2H2 . H . . N 0 . . . 1 no no . . . . 107.563 . 3.924 . 53.716 . -6.974 1.836 4.655 12 . 34491 OCA H31 H31 H31 1H3 . H . . N 0 . . . 1 no no . . . . 107.970 . 3.234 . 55.989 . -3.985 1.369 4.154 13 . 34491 OCA H32 H32 H32 2H3 . H . . N 0 . . . 1 no no . . . . 106.203 . 3.023 . 55.598 . -4.885 2.747 3.560 14 . 34491 OCA H41 H41 H41 1H4 . H . . N 0 . . . 1 no no . . . . 105.665 . 5.040 . 56.839 . -6.332 1.191 2.219 15 . 34491 OCA H42 H42 H42 2H4 . H . . N 0 . . . 1 no no . . . . 107.413 . 5.376 . 57.127 . -5.455 -0.181 2.874 16 . 34491 OCA H51 H51 H51 1H5 . H . . N 0 . . . 1 no no . . . . 107.483 . 3.043 . 58.224 . -4.291 2.004 1.098 17 . 34491 OCA H52 H52 H52 2H5 . H . . N 0 . . . 1 no no . . . . 105.672 . 3.153 . 58.252 . -3.353 0.671 1.747 18 . 34491 OCA H61 H61 H61 1H6 . H . . N 0 . . . 1 no no . . . . 105.709 . 5.015 . 59.680 . -4.848 -0.951 0.504 19 . 34491 OCA H62 H62 H62 2H6 . H . . N 0 . . . 1 no no . . . . 107.469 . 5.322 . 59.378 . -5.746 0.418 -0.157 20 . 34491 OCA H71 H71 H71 1H7 . H . . N 0 . . . 1 no no . . . . 106.278 . 2.907 . 60.781 . -3.624 1.265 -1.218 21 . 34491 OCA H72 H72 H72 2H7 . H . . N 0 . . . 1 no no . . . . 107.068 . 4.351 . 61.602 . -2.757 -0.130 -0.574 22 . 34491 OCA H81 H81 H81 1H8 . H . . N 0 . . . 1 no no . . . . 108.423 . 2.388 . 59.703 . -4.242 -1.662 -1.883 23 . 34491 OCA H82 H82 H82 2H8 . H . . N 0 . . . 1 no no . . . . 108.523 . 2.336 . 61.496 . -3.404 -0.504 -2.931 24 . 34491 OCA H83 H83 H83 3H8 . H . . N 0 . . . 1 no no . . . . 109.194 . 3.740 . 60.600 . -5.112 -0.258 -2.531 25 . 34491 OCA HO2 HO2 HO2 HO2 . H . . N 0 . . . 1 no no . . . . -0.803 . 0.417 . -0.288 . -6.288 2.737 7.987 26 . 34491 OCA 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 C1 C2 no N 1 . 34491 OCA 2 . DOUB C1 O1 no N 2 . 34491 OCA 3 . SING C1 O2 no N 3 . 34491 OCA 4 . SING C2 C3 no N 4 . 34491 OCA 5 . SING C2 H21 no N 5 . 34491 OCA 6 . SING C2 H22 no N 6 . 34491 OCA 7 . SING C3 C4 no N 7 . 34491 OCA 8 . SING C3 H31 no N 8 . 34491 OCA 9 . SING C3 H32 no N 9 . 34491 OCA 10 . SING C4 C5 no N 10 . 34491 OCA 11 . SING C4 H41 no N 11 . 34491 OCA 12 . SING C4 H42 no N 12 . 34491 OCA 13 . SING C5 C6 no N 13 . 34491 OCA 14 . SING C5 H51 no N 14 . 34491 OCA 15 . SING C5 H52 no N 15 . 34491 OCA 16 . SING C6 C7 no N 16 . 34491 OCA 17 . SING C6 H61 no N 17 . 34491 OCA 18 . SING C6 H62 no N 18 . 34491 OCA 19 . SING C7 C8 no N 19 . 34491 OCA 20 . SING C7 H71 no N 20 . 34491 OCA 21 . SING C7 H72 no N 21 . 34491 OCA 22 . SING C8 H81 no N 22 . 34491 OCA 23 . SING C8 H82 no N 23 . 34491 OCA 24 . SING C8 H83 no N 24 . 34491 OCA 25 . SING O2 HO2 no N 25 . 34491 OCA stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34491 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1 mM Analog 5, 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 'Analog 5' 'natural abundance' 1 $assembly 1 $entity_1 . . 1 . . mM . . . . 34491 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 34491 _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' 0 . mM 34491 1 pH 5 . pH 34491 1 pressure 1 . atm 34491 1 temperature 285 . K 34491 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34491 _Software.ID 1 _Software.Type . _Software.Name X-PLOR _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Brunger . . 34491 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 34491 1 'structure calculation' . 34491 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34491 _Software.ID 2 _Software.Type . _Software.Name XEASY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bartels et al.' . . 34491 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 34491 2 'peak picking' . 34491 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34491 _Software.ID 3 _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' . . 34491 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 34491 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 34491 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 34491 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker 'AVANCE III' . 600 . . . 34491 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 34491 _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 '2D NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34491 1 2 '2D TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34491 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 34491 _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 . . . . . 34491 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 34491 _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 0.01 _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 NOESY' . . . 34491 1 2 '2D TOCSY' . . . 34491 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 PRO HA H 1 4.312 0.002 . . . . . . A 2 PRO HA . 34491 1 2 . 1 . 1 1 1 PRO HB2 H 1 2.072 0.002 . . . . . . A 2 PRO HB2 . 34491 1 3 . 1 . 1 1 1 PRO HB3 H 1 1.981 0.001 . . . . . . A 2 PRO HB3 . 34491 1 4 . 1 . 1 1 1 PRO HG2 H 1 1.681 0.000 . . . . . . A 2 PRO HG2 . 34491 1 5 . 1 . 1 1 1 PRO HG3 H 1 1.589 0.001 . . . . . . A 2 PRO HG3 . 34491 1 6 . 1 . 1 1 1 PRO HD2 H 1 3.298 0.003 . . . . . . A 2 PRO HD2 . 34491 1 7 . 1 . 1 1 1 PRO HD3 H 1 3.228 0.002 . . . . . . A 2 PRO HD3 . 34491 1 8 . 1 . 1 2 2 CYS H H 1 8.492 0.000 . . . . . . A 3 CYS H . 34491 1 9 . 1 . 1 2 2 CYS HA H 1 4.448 0.000 . . . . . . A 3 CYS HA . 34491 1 10 . 1 . 1 2 2 CYS HB2 H 1 2.876 0.000 . . . . . . A 3 CYS HB2 . 34491 1 11 . 1 . 1 2 2 CYS HB3 H 1 2.751 0.000 . . . . . . A 3 CYS HB3 . 34491 1 12 . 1 . 1 3 3 LYS H H 1 8.233 0.001 . . . . . . A 4 LYS H . 34491 1 13 . 1 . 1 3 3 LYS HA H 1 4.253 0.000 . . . . . . A 4 LYS HA . 34491 1 14 . 1 . 1 3 3 LYS HB2 H 1 1.435 0.003 . . . . . . A 4 LYS HB2 . 34491 1 15 . 1 . 1 3 3 LYS HB3 H 1 1.304 0.002 . . . . . . A 4 LYS HB3 . 34491 1 16 . 1 . 1 3 3 LYS HG2 H 1 1.139 0.001 . . . . . . A 4 LYS HG2 . 34491 1 17 . 1 . 1 3 3 LYS HG3 H 1 1.034 0.001 . . . . . . A 4 LYS HG3 . 34491 1 18 . 1 . 1 3 3 LYS HD2 H 1 1.259 0.001 . . . . . . A 4 LYS HD2 . 34491 1 19 . 1 . 1 3 3 LYS HE2 H 1 2.613 0.004 . . . . . . A 4 LYS HE2 . 34491 1 20 . 1 . 1 3 3 LYS HZ1 H 1 7.354 0.002 . . . . . . A 4 LYS HZ1 . 34491 1 21 . 1 . 1 3 3 LYS HZ2 H 1 8.305 0.001 . . . . . . A 4 LYS HZ2 . 34491 1 22 . 1 . 1 3 3 LYS HZ3 H 1 8.305 0.001 . . . . . . A 4 LYS HZ3 . 34491 1 23 . 1 . 1 4 4 ASN H H 1 8.226 0.002 . . . . . . A 5 ASN H . 34491 1 24 . 1 . 1 4 4 ASN HA H 1 4.501 0.002 . . . . . . A 5 ASN HA . 34491 1 25 . 1 . 1 4 4 ASN HB2 H 1 2.306 0.001 . . . . . . A 5 ASN HB2 . 34491 1 26 . 1 . 1 4 4 ASN HD21 H 1 7.278 0.001 . . . . . . A 5 ASN HD21 . 34491 1 27 . 1 . 1 4 4 ASN HD22 H 1 6.732 0.002 . . . . . . A 5 ASN HD22 . 34491 1 28 . 1 . 1 5 5 O6H HA H 1 4.467 0.000 . . . . . . A 6 O6H HA . 34491 1 29 . 1 . 1 5 5 O6H HB2 H 1 2.720 0.005 . . . . . . A 6 O6H HB2 . 34491 1 30 . 1 . 1 5 5 O6H HN H 1 7.870 0.001 . . . . . . A 6 O6H HN . 34491 1 31 . 1 . 1 5 5 O6H HE1 H 1 6.615 0.004 . . . . . . A 6 O6H QE . 34491 1 32 . 1 . 1 5 5 O6H HE2 H 1 6.615 0.004 . . . . . . A 6 O6H QE . 34491 1 33 . 1 . 1 5 5 O6H HF11 H 1 1.902 0.001 . . . . . . A 6 O6H QF+ . 34491 1 34 . 1 . 1 5 5 O6H HF12 H 1 1.902 0.001 . . . . . . A 6 O6H QF+ . 34491 1 35 . 1 . 1 5 5 O6H HF13 H 1 1.902 0.001 . . . . . . A 6 O6H QF+ . 34491 1 36 . 1 . 1 5 5 O6H HH1 H 1 1.830 0.019 . . . . . . A 6 O6H QH . 34491 1 37 . 1 . 1 5 5 O6H HH2 H 1 1.830 0.019 . . . . . . A 6 O6H QH . 34491 1 38 . 1 . 1 5 5 O6H HH3 H 1 1.830 0.019 . . . . . . A 6 O6H QH . 34491 1 39 . 1 . 1 6 6 PHE H H 1 8.097 0.003 . . . . . . A 7 PHE H . 34491 1 40 . 1 . 1 6 6 PHE HA H 1 4.450 0.001 . . . . . . A 7 PHE HA . 34491 1 41 . 1 . 1 6 6 PHE HB2 H 1 2.753 0.001 . . . . . . A 7 PHE HB2 . 34491 1 42 . 1 . 1 6 6 PHE HD1 H 1 7.006 0.001 . . . . . . A 7 PHE HD1 . 34491 1 43 . 1 . 1 6 6 PHE HD2 H 1 7.006 0.001 . . . . . . A 7 PHE HD2 . 34491 1 44 . 1 . 1 6 6 PHE HE1 H 1 7.042 0.164 . . . . . . A 7 PHE HE1 . 34491 1 45 . 1 . 1 6 6 PHE HE2 H 1 7.042 0.164 . . . . . . A 7 PHE HE2 . 34491 1 46 . 1 . 1 6 6 PHE HZ H 1 7.058 0.002 . . . . . . A 7 PHE HZ . 34491 1 47 . 1 . 1 7 7 DTR H H 1 8.346 0.000 . . . . . . A 8 DTR H . 34491 1 48 . 1 . 1 7 7 DTR HA H 1 4.282 0.003 . . . . . . A 8 DTR HA . 34491 1 49 . 1 . 1 7 7 DTR HB2 H 1 2.826 0.003 . . . . . . A 8 DTR HB2 . 34491 1 50 . 1 . 1 7 7 DTR HD1 H 1 6.864 0.002 . . . . . . A 8 DTR HD1 . 34491 1 51 . 1 . 1 7 7 DTR HE1 H 1 9.972 0.001 . . . . . . A 8 DTR HE1 . 34491 1 52 . 1 . 1 7 7 DTR HE3 H 1 7.353 0.000 . . . . . . A 8 DTR HE3 . 34491 1 53 . 1 . 1 7 7 DTR HH2 H 1 6.981 0.002 . . . . . . A 8 DTR HH2 . 34491 1 54 . 1 . 1 7 7 DTR HZ2 H 1 7.233 0.001 . . . . . . A 8 DTR HZ2 . 34491 1 55 . 1 . 1 7 7 DTR HZ3 H 1 6.897 0.001 . . . . . . A 8 DTR HZ3 . 34491 1 56 . 1 . 1 8 8 LYS H H 1 8.081 0.001 . . . . . . A 9 LYS H . 34491 1 57 . 1 . 1 8 8 LYS HA H 1 3.871 0.000 . . . . . . A 9 LYS HA . 34491 1 58 . 1 . 1 8 8 LYS HB2 H 1 1.342 0.004 . . . . . . A 9 LYS HB2 . 34491 1 59 . 1 . 1 8 8 LYS HB3 H 1 0.978 0.006 . . . . . . A 9 LYS HB3 . 34491 1 60 . 1 . 1 8 8 LYS HG2 H 1 0.283 0.001 . . . . . . A 9 LYS HG2 . 34491 1 61 . 1 . 1 8 8 LYS HG3 H 1 0.099 0.001 . . . . . . A 9 LYS HG3 . 34491 1 62 . 1 . 1 8 8 LYS HD2 H 1 1.055 0.001 . . . . . . A 9 LYS HD2 . 34491 1 63 . 1 . 1 8 8 LYS HE2 H 1 2.436 0.002 . . . . . . A 9 LYS HE2 . 34491 1 64 . 1 . 1 8 8 LYS HE3 H 1 2.356 0.002 . . . . . . A 9 LYS HE3 . 34491 1 65 . 1 . 1 8 8 LYS HZ1 H 1 7.233 0.000 . . . . . . A 9 LYS HZ1 . 34491 1 66 . 1 . 1 8 8 LYS HZ2 H 1 7.233 0.000 . . . . . . A 9 LYS HZ2 . 34491 1 67 . 1 . 1 8 8 LYS HZ3 H 1 7.233 0.000 . . . . . . A 9 LYS HZ3 . 34491 1 68 . 1 . 1 9 9 THR H H 1 7.919 0.001 . . . . . . A 10 THR H . 34491 1 69 . 1 . 1 9 9 THR HA H 1 4.063 0.001 . . . . . . A 10 THR HA . 34491 1 70 . 1 . 1 9 9 THR HB H 1 3.994 0.001 . . . . . . A 10 THR HB . 34491 1 71 . 1 . 1 9 9 THR HG21 H 1 0.886 0.002 . . . . . . A 10 THR HG21 . 34491 1 72 . 1 . 1 9 9 THR HG22 H 1 0.886 0.002 . . . . . . A 10 THR HG22 . 34491 1 73 . 1 . 1 9 9 THR HG23 H 1 0.886 0.002 . . . . . . A 10 THR HG23 . 34491 1 74 . 1 . 1 10 10 PHE H H 1 8.293 0.119 . . . . . . A 11 PHE H . 34491 1 75 . 1 . 1 10 10 PHE HA H 1 4.732 0.004 . . . . . . A 11 PHE HA . 34491 1 76 . 1 . 1 10 10 PHE HB2 H 1 2.620 0.000 . . . . . . A 11 PHE HB2 . 34491 1 77 . 1 . 1 10 10 PHE HD1 H 1 6.648 0.063 . . . . . . A 11 PHE HD1 . 34491 1 78 . 1 . 1 10 10 PHE HD2 H 1 6.648 0.063 . . . . . . A 11 PHE HD2 . 34491 1 79 . 1 . 1 10 10 PHE HE1 H 1 6.928 0.009 . . . . . . A 11 PHE HE1 . 34491 1 80 . 1 . 1 10 10 PHE HE2 H 1 6.928 0.009 . . . . . . A 11 PHE HE2 . 34491 1 81 . 1 . 1 10 10 PHE HZ H 1 6.968 0.001 . . . . . . A 11 PHE HZ . 34491 1 82 . 1 . 1 11 11 THR H H 1 8.062 0.000 . . . . . . A 12 THR H . 34491 1 83 . 1 . 1 11 11 THR HA H 1 4.069 0.001 . . . . . . A 12 THR HA . 34491 1 84 . 1 . 1 11 11 THR HB H 1 3.799 0.000 . . . . . . A 12 THR HB . 34491 1 85 . 1 . 1 11 11 THR HG21 H 1 0.861 0.003 . . . . . . A 12 THR HG21 . 34491 1 86 . 1 . 1 11 11 THR HG22 H 1 0.861 0.003 . . . . . . A 12 THR HG22 . 34491 1 87 . 1 . 1 11 11 THR HG23 H 1 0.861 0.003 . . . . . . A 12 THR HG23 . 34491 1 88 . 1 . 1 12 12 SER H H 1 8.066 0.000 . . . . . . A 13 SER H . 34491 1 89 . 1 . 1 12 12 SER HA H 1 4.119 0.000 . . . . . . A 13 SER HA . 34491 1 90 . 1 . 1 12 12 SER HB2 H 1 3.631 0.002 . . . . . . A 13 SER HB2 . 34491 1 91 . 1 . 1 12 12 SER HB3 H 1 3.630 0.002 . . . . . . A 13 SER HB3 . 34491 1 92 . 1 . 1 13 13 CYS H H 1 8.160 0.002 . . . . . . A 14 CYS H . 34491 1 93 . 1 . 1 13 13 CYS HA H 1 4.331 0.000 . . . . . . A 14 CYS HA . 34491 1 94 . 1 . 1 13 13 CYS HB2 H 1 3.026 0.001 . . . . . . A 14 CYS HB2 . 34491 1 95 . 1 . 1 13 13 CYS HB3 H 1 2.721 0.000 . . . . . . A 14 CYS HB3 . 34491 1 96 . 1 . 1 14 14 LYS H H 1 8.148 0.000 . . . . . . A 15 LYS H . 34491 1 97 . 1 . 1 14 14 LYS HA H 1 4.040 0.001 . . . . . . A 15 LYS HA . 34491 1 98 . 1 . 1 14 14 LYS HB2 H 1 1.630 0.001 . . . . . . A 15 LYS HB2 . 34491 1 99 . 1 . 1 14 14 LYS HB3 H 1 1.487 0.002 . . . . . . A 15 LYS HB3 . 34491 1 100 . 1 . 1 14 14 LYS HG2 H 1 1.161 0.000 . . . . . . A 15 LYS HG2 . 34491 1 101 . 1 . 1 14 14 LYS HG3 H 1 1.157 0.000 . . . . . . A 15 LYS HG3 . 34491 1 102 . 1 . 1 14 14 LYS HD2 H 1 1.413 0.001 . . . . . . A 15 LYS HD2 . 34491 1 103 . 1 . 1 14 14 LYS HE2 H 1 2.718 0.002 . . . . . . A 15 LYS HE2 . 34491 1 104 . 1 . 1 14 14 LYS HZ1 H 1 7.313 0.001 . . . . . . A 15 LYS HZ1 . 34491 1 105 . 1 . 1 14 14 LYS HZ2 H 1 7.313 0.001 . . . . . . A 15 LYS HZ2 . 34491 1 106 . 1 . 1 14 14 LYS HZ3 H 1 7.313 0.001 . . . . . . A 15 LYS HZ3 . 34491 1 stop_ save_