data_16786 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16786 _Entry.Title ; solution structure of 4-hydroxyproline contained cis-conomarphin ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2010-03-22 _Entry.Accession_date 2010-03-22 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.13 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Jia Xu . . . 16786 2 Weihong Du . . . 16786 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 16786 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 89 16786 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 3 . . 2010-07-28 2010-03-22 update BMRB 'update entry citation' 16786 2 . . 2010-06-03 2010-03-22 update BMRB 'edit assembly name' 16786 1 . . 2010-05-03 2010-03-22 original author 'original release' 16786 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 16784 conotoxin_mr3c 16786 BMRB 16785 conotoxin_cis-mr3c 16786 PDB 2JQC 'A L-amino acid mutant of a D-amino acid containing conopeptide' 16786 PDB 2YYF 'A D-amino acid containing conopeptide, marmophine, from Conus marmoreus' 16786 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 16786 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 20428585 _Citation.Full_citation . _Citation.Title 'Stereochemistry of 4-hydroxyproline affects the conformation of conopeptides.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Chem. Commun. (Camb.)' _Citation.Journal_name_full 'Chemical communications (Cambridge, England)' _Citation.Journal_volume 46 _Citation.Journal_issue 30 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 5467 _Citation.Page_last 5469 _Citation.Year 2010 _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.Entry_ID _Citation_author.Citation_ID 1 Jia Xu . . . 16786 1 2 Yanli Wang . . . 16786 1 3 Bingbing Zhang . . . 16786 1 4 Baohuai Wang . . . 16786 1 5 Weihong Du . . . 16786 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16786 _Assembly.ID 1 _Assembly.Name cis-conomarphin _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _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 cis-conomarphin 1 $cis-conomarphin A . yes native no no . . . 16786 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_cis-conomarphin _Entity.Sf_category entity _Entity.Sf_framecode cis-conomarphin _Entity.Entry_ID 16786 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name cis-conomarphin _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 DWEYHAHPKNSWT _Entity.Polymer_seq_one_letter_code DWEYHAHPKXNSXWT _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer yes _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 15 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 1914.90 _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 . ASP . 16786 1 2 . TRP . 16786 1 3 . GLU . 16786 1 4 . TYR . 16786 1 5 . HIS . 16786 1 6 . ALA . 16786 1 7 . HIS . 16786 1 8 . PRO . 16786 1 9 . LYS . 16786 1 10 . GPR . 16786 1 11 . ASN . 16786 1 12 . SER . 16786 1 13 . DPN . 16786 1 14 . TRP . 16786 1 15 . THR . 16786 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . ASP 1 1 16786 1 . TRP 2 2 16786 1 . GLU 3 3 16786 1 . TYR 4 4 16786 1 . HIS 5 5 16786 1 . ALA 6 6 16786 1 . HIS 7 7 16786 1 . PRO 8 8 16786 1 . LYS 9 9 16786 1 . GPR 10 10 16786 1 . ASN 11 11 16786 1 . SER 12 12 16786 1 . DPN 13 13 16786 1 . TRP 14 14 16786 1 . THR 15 15 16786 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 16786 _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.Subvariant _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.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $cis-conomarphin . 42752 organism . 'Conus marmoreus' gastropods . . Eukaryota Metazoa Conus marmoreus . . . . . . . . . . . . . . . . . . . . . 16786 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 16786 _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_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _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.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $cis-conomarphin . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 16786 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_DPN _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DPN _Chem_comp.Entry_ID 16786 _Chem_comp.ID DPN _Chem_comp.Provenance . _Chem_comp.Name D-PHENYLALANINE _Chem_comp.Type 'D-PEPTIDE LINKING' _Chem_comp.BMRB_code . _Chem_comp.PDB_code DPN _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code DPN _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _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 'C9 H11 N O2' _Chem_comp.Formula_weight 165.189 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Dec 2 13:21:18 2011 ; _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 c1ccc(cc1)CC(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 16786 DPN c1ccc(cc1)C[C@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 16786 DPN COLNVLDHVKWLRT-MRVPVSSYSA-N InChIKey InChI 1.03 16786 DPN InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m1/s1 InChI InChI 1.03 16786 DPN N[C@H](Cc1ccccc1)C(O)=O SMILES_CANONICAL CACTVS 3.341 16786 DPN N[CH](Cc1ccccc1)C(O)=O SMILES CACTVS 3.341 16786 DPN O=C(O)C(N)Cc1ccccc1 SMILES ACDLabs 10.04 16786 DPN 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-phenyl-propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 16786 DPN D-phenylalanine 'SYSTEMATIC NAME' ACDLabs 10.04 16786 DPN 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 0 . . . . no no . . . . 34.692 . 5.147 . 11.886 . -1.074 1.447 0.824 1 . 16786 DPN CA . CA . . C . . R 0 . . . . no no . . . . 34.648 . 5.692 . 10.509 . -1.289 0.054 0.411 2 . 16786 DPN C . C . . C . . N 0 . . . . no no . . . . 33.882 . 7.017 . 10.467 . -2.740 -0.147 0.057 3 . 16786 DPN O . O . . O . . N 0 . . . . no no . . . . 33.561 . 7.596 . 11.514 . -3.434 0.805 -0.213 4 . 16786 DPN OXT . OXT . . O . . N 0 . . . . no yes . . . . 33.600 . 7.485 . 9.254 . -3.263 -1.383 0.041 5 . 16786 DPN CB . CB . . C . . N 0 . . . . no no . . . . 36.067 . 5.886 . 9.998 . -0.419 -0.257 -0.809 6 . 16786 DPN CG . CG . . C . . N 0 . . . . yes no . . . . 36.930 . 6.703 . 10.909 . 1.035 -0.176 -0.422 7 . 16786 DPN CD1 . CD1 . . C . . N 0 . . . . yes no . . . . 37.767 . 6.083 . 11.827 . 1.690 -1.300 0.042 8 . 16786 DPN CD2 . CD2 . . C . . N 0 . . . . yes no . . . . 36.921 . 8.095 . 10.838 . 1.715 1.023 -0.537 9 . 16786 DPN CE1 . CE1 . . C . . N 0 . . . . yes no . . . . 38.584 . 6.833 . 12.661 . 3.024 -1.226 0.397 10 . 16786 DPN CE2 . CE2 . . C . . N 0 . . . . yes no . . . . 37.732 . 8.857 . 11.666 . 3.049 1.097 -0.183 11 . 16786 DPN CZ . CZ . . C . . N 0 . . . . yes no . . . . 38.566 . 8.224 . 12.578 . 3.703 -0.027 0.287 12 . 16786 DPN H . H . . H . . N 0 . . . . no no . . . . 34.702 . 4.148 . 11.849 . -1.317 2.086 0.082 13 . 16786 DPN H2 . H2 . . H . . N 0 . . . . no yes . . . . 35.518 . 5.472 . 12.347 . -1.589 1.658 1.666 14 . 16786 DPN HA . HA . . H . . N 0 . . . . no no . . . . 34.119 . 4.977 . 9.862 . -1.019 -0.614 1.229 15 . 16786 DPN HXT . HXT . . H . . N 0 . . . . no yes . . . . 33.129 . 8.306 . 9.333 . -4.198 -1.462 -0.192 16 . 16786 DPN HB2 . HB2 . . H . . N 0 . . . . no no . . . . 36.529 . 4.894 . 9.889 . -0.644 -1.260 -1.170 17 . 16786 DPN HB3 . HB3 . . H . . N 0 . . . . no no . . . . 35.996 . 6.431 . 9.045 . -0.627 0.468 -1.597 18 . 16786 DPN HD1 . HD1 . . H . . N 0 . . . . no no . . . . 37.782 . 5.005 . 11.893 . 1.160 -2.237 0.128 19 . 16786 DPN HD2 . HD2 . . H . . N 0 . . . . no no . . . . 36.273 . 8.587 . 10.128 . 1.204 1.900 -0.905 20 . 16786 DPN HE1 . HE1 . . H . . N 0 . . . . no no . . . . 39.231 . 6.341 . 13.372 . 3.536 -2.105 0.761 21 . 16786 DPN HE2 . HE2 . . H . . N 0 . . . . no no . . . . 37.715 . 9.935 . 11.602 . 3.581 2.033 -0.273 22 . 16786 DPN HZ . HZ . . H . . N 0 . . . . no no . . . . 39.202 . 8.811 . 13.224 . 4.745 0.031 0.564 23 . 16786 DPN 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 . 16786 DPN 2 . SING N H no N 2 . 16786 DPN 3 . SING N H2 no N 3 . 16786 DPN 4 . SING CA C no N 4 . 16786 DPN 5 . SING CA CB no N 5 . 16786 DPN 6 . SING CA HA no N 6 . 16786 DPN 7 . DOUB C O no N 7 . 16786 DPN 8 . SING C OXT no N 8 . 16786 DPN 9 . SING OXT HXT no N 9 . 16786 DPN 10 . SING CB CG no N 10 . 16786 DPN 11 . SING CB HB2 no N 11 . 16786 DPN 12 . SING CB HB3 no N 12 . 16786 DPN 13 . DOUB CG CD1 yes N 13 . 16786 DPN 14 . SING CG CD2 yes N 14 . 16786 DPN 15 . SING CD1 CE1 yes N 15 . 16786 DPN 16 . SING CD1 HD1 no N 16 . 16786 DPN 17 . DOUB CD2 CE2 yes N 17 . 16786 DPN 18 . SING CD2 HD2 no N 18 . 16786 DPN 19 . DOUB CE1 CZ yes N 19 . 16786 DPN 20 . SING CE1 HE1 no N 20 . 16786 DPN 21 . SING CE2 CZ yes N 21 . 16786 DPN 22 . SING CE2 HE2 no N 22 . 16786 DPN 23 . SING CZ HZ no N 23 . 16786 DPN stop_ save_ save_chem_comp_GPR _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_GPR _Chem_comp.Entry_ID 16786 _Chem_comp.ID GPR _Chem_comp.Provenance . _Chem_comp.Name (9R,10R)-9-(S-GLUTATHIONYL)-10-HYDROXY-9,10-DIHYDROPHENANTHRENE _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code GPR _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces CYP _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code GPR _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _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 'C24 H27 N3 O7 S' _Chem_comp.Formula_weight 501.552 _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 3GST _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Dec 2 13:23:19 2011 ; _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 c1ccc2c(c1)-c3ccccc3C(C2O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 16786 GPR c1ccc2c(c1)-c3ccccc3[C@H]([C@@H]2O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 16786 GPR InChI=1S/C24H27N3O7S/c25-17(24(33)34)9-10-19(28)27-18(23(32)26-11-20(29)30)12-35-22-16-8-4-2-6-14(16)13-5-1-3-7-15(13)21(22)31/h1-8,17-18,21-22,31H,9-12,25H2,(H,26,32)(H,27,28)(H,29,30)(H,33,34)/t17-,18-,21+,22+/m0/s1 InChI InChI 1.03 16786 GPR JNNIZILNBMPOAC-MOXQZVSFSA-N InChIKey InChI 1.03 16786 GPR N[C@@H](CCC(=O)N[C@@H](CS[C@H]1[C@H](O)c2ccccc2c3ccccc13)C(=O)NCC(O)=O)C(O)=O SMILES_CANONICAL CACTVS 3.341 16786 GPR N[CH](CCC(=O)N[CH](CS[CH]1[CH](O)c2ccccc2c3ccccc13)C(=O)NCC(O)=O)C(O)=O SMILES CACTVS 3.341 16786 GPR O=C(O)C(N)CCC(=O)NC(C(=O)NCC(=O)O)CSC3c1ccccc1c2c(cccc2)C3O SMILES ACDLabs 10.04 16786 GPR stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[[(9R,10R)-10-hydroxy-9,10-dihydrophenanthren-9-yl]sulfanyl]-1-oxo-propan-2-yl]amino]-5-oxo-pentanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 16786 GPR L-gamma-glutamyl-S-[(9R,10R)-10-hydroxy-9,10-dihydrophenanthren-9-yl]-L-cysteinylglycine 'SYSTEMATIC NAME' ACDLabs 10.04 16786 GPR 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 N1 . N1 . . N . . N 0 . . . . no no . . . . 18.342 . 14.617 . 13.583 . -1.936 1.959 5.059 1 . 16786 GPR CA1 . CA1 . . C . . S 0 . . . . no no . . . . 18.548 . 14.184 . 12.145 . -2.758 0.790 4.722 2 . 16786 GPR C1 . C1 . . C . . N 0 . . . . no no . . . . 17.540 . 13.134 . 11.727 . -3.427 0.270 5.969 3 . 16786 GPR O11 . O11 . . O . . N 0 . . . . no no . . . . 17.347 . 12.727 . 10.615 . -2.890 0.403 7.043 4 . 16786 GPR O12 . O12 . . O . . N 0 . . . . no no . . . . 16.876 . 12.595 . 12.813 . -4.619 -0.340 5.886 5 . 16786 GPR CB1 . CB1 . . C . . N 0 . . . . no no . . . . 19.950 . 13.406 . 12.120 . -1.869 -0.303 4.127 6 . 16786 GPR CG1 . CG1 . . C . . N 0 . . . . no no . . . . 20.826 . 14.161 . 11.169 . -1.190 0.224 2.861 7 . 16786 GPR CD1 . CD1 . . C . . N 0 . . . . no no . . . . 22.205 . 13.514 . 11.085 . -0.314 -0.853 2.275 8 . 16786 GPR OE1 . OE1 . . O . . N 0 . . . . no no . . . . 22.906 . 13.583 . 12.095 . -0.240 -1.936 2.816 9 . 16786 GPR N2 . N2 . . N . . N 0 . . . . no no . . . . 22.397 . 12.806 . 9.954 . 0.386 -0.612 1.149 10 . 16786 GPR CA2 . CA2 . . C . . R 0 . . . . no no . . . . 23.725 . 12.100 . 9.834 . 1.237 -1.660 0.579 11 . 16786 GPR C2 . C2 . . C . . N 0 . . . . no no . . . . 24.442 . 12.688 . 8.567 . 2.622 -1.555 1.163 12 . 16786 GPR O2 . O2 . . O . . N 0 . . . . no no . . . . 25.359 . 11.992 . 8.144 . 3.305 -2.549 1.287 13 . 16786 GPR CB2 . CB2 . . C . . N 0 . . . . no no . . . . 23.456 . 10.567 . 9.582 . 1.310 -1.487 -0.939 14 . 16786 GPR SG2 . SG2 . . S . . N 0 . . . . no no . . . . 22.663 . 9.951 . 11.084 . -0.356 -1.613 -1.642 15 . 16786 GPR N3 . N3 . . N . . N 0 . . . . no no . . . . 23.969 . 13.750 . 8.059 . 3.102 -0.356 1.549 16 . 16786 GPR CA3 . CA3 . . C . . N 0 . . . . no no . . . . 24.338 . 14.306 . 6.705 . 4.449 -0.254 2.117 17 . 16786 GPR C3 . C3 . . C . . N 0 . . . . no no . . . . 25.199 . 15.524 . 6.963 . 4.740 1.183 2.463 18 . 16786 GPR O31 . O31 . . O . . N 0 . . . . no no . . . . 25.447 . 16.033 . 8.065 . 3.909 2.035 2.256 19 . 16786 GPR O32 . O32 . . O . . N 0 . . . . no no . . . . 25.799 . 16.188 . 5.965 . 5.924 1.517 3.001 20 . 16786 GPR CA4 . CA4 . . C . . R 0 . . . . no no . . . . 24.144 . 9.881 . 11.878 . 0.024 -1.378 -3.400 21 . 16786 GPR CB4 . CB4 . . C . . N 0 . . . . yes no . . . . 24.762 . 8.548 . 11.645 . 0.683 -0.038 -3.589 22 . 16786 GPR CG4 . CG4 . . C . . N 0 . . . . yes no . . . . 25.760 . 8.398 . 10.627 . 2.060 0.062 -3.621 23 . 16786 GPR CD4 . CD4 . . C . . N 0 . . . . yes no . . . . 26.349 . 7.144 . 10.415 . 2.660 1.300 -3.763 24 . 16786 GPR CE4 . CE4 . . C . . N 0 . . . . yes no . . . . 25.969 . 6.070 . 11.226 . 1.889 2.444 -3.865 25 . 16786 GPR CZ4 . CZ4 . . C . . N 0 . . . . yes no . . . . 25.002 . 6.213 . 12.210 . 0.511 2.354 -3.838 26 . 16786 GPR CH4 . CH4 . . C . . N 0 . . . . yes no . . . . 24.380 . 7.426 . 12.446 . -0.096 1.109 -3.722 27 . 16786 GPR CH5 . CH5 . . C . . N 0 . . . . yes no . . . . 23.386 . 7.669 . 13.542 . -1.573 0.980 -3.706 28 . 16786 GPR CZ5 . CZ5 . . C . . N 0 . . . . yes no . . . . 22.742 . 6.582 . 14.217 . -2.385 2.085 -3.480 29 . 16786 GPR CE5 . CE5 . . C . . N 0 . . . . yes no . . . . 21.925 . 6.845 . 15.284 . -3.758 1.936 -3.466 30 . 16786 GPR CD5 . CD5 . . C . . N 0 . . . . yes no . . . . 21.694 . 8.147 . 15.760 . -4.322 0.691 -3.677 31 . 16786 GPR CG5 . CG5 . . C . . N 0 . . . . yes no . . . . 22.313 . 9.219 . 15.092 . -3.518 -0.409 -3.912 32 . 16786 GPR CB5 . CB5 . . C . . N 0 . . . . yes no . . . . 23.154 . 8.960 . 14.010 . -2.144 -0.271 -3.935 33 . 16786 GPR CA5 . CA5 . . C . . R 0 . . . . no no . . . . 23.824 . 10.166 . 13.353 . -1.266 -1.461 -4.210 34 . 16786 GPR O5 . O5 . . O . . N 0 . . . . no no . . . . 25.146 . 10.220 . 14.043 . -0.946 -1.498 -5.602 35 . 16786 GPR HN11 . HN11 . . H . . N 0 . . . . no no . . . . 19.020 . 15.324 . 13.864 . -1.430 2.209 4.223 36 . 16786 GPR HN12 . HN12 . . H . . N 0 . . . . no no . . . . 18.352 . 13.818 . 14.217 . -1.250 1.649 5.731 37 . 16786 GPR HA1 . HA1 . . H . . N 0 . . . . no no . . . . 18.475 . 15.080 . 11.485 . -3.517 1.076 3.995 38 . 16786 GPR HO2 . HO2 . . H . . N 0 . . . . no no . . . . 16.243 . 11.936 . 12.550 . -5.048 -0.674 6.686 39 . 16786 GPR HB11 . HB11 . . H . . N 0 . . . . no no . . . . 20.402 . 13.272 . 13.130 . -1.109 -0.590 4.854 40 . 16786 GPR HB12 . HB12 . . H . . N 0 . . . . no no . . . . 19.853 . 12.323 . 11.871 . -2.479 -1.171 3.877 41 . 16786 GPR HG11 . HG11 . . H . . N 0 . . . . no no . . . . 20.354 . 14.264 . 10.163 . -1.949 0.510 2.134 42 . 16786 GPR HG12 . HG12 . . H . . N 0 . . . . no no . . . . 20.890 . 15.242 . 11.434 . -0.580 1.092 3.111 43 . 16786 GPR HN2 . HN2 . . H . . N 0 . . . . no no . . . . 21.635 . 12.804 . 9.275 . 0.327 0.253 0.717 44 . 16786 GPR HA2 . HA2 . . H . . N 0 . . . . no no . . . . 24.340 . 12.234 . 10.753 . 0.817 -2.638 0.814 45 . 16786 GPR HB21 . HB21 . . H . . N 0 . . . . no no . . . . 22.872 . 10.363 . 8.654 . 1.730 -0.509 -1.174 46 . 16786 GPR HB22 . HB22 . . H . . N 0 . . . . no no . . . . 24.369 . 9.995 . 9.293 . 1.943 -2.266 -1.363 47 . 16786 GPR HN3 . HN3 . . H . . N 0 . . . . no no . . . . 23.306 . 14.148 . 8.724 . 2.556 0.439 1.450 48 . 16786 GPR HA31 . HA31 . . H . . N 0 . . . . no no . . . . 24.821 . 13.556 . 6.036 . 4.510 -0.864 3.018 49 . 16786 GPR HA32 . HA32 . . H . . N 0 . . . . no no . . . . 23.454 . 14.518 . 6.058 . 5.178 -0.607 1.388 50 . 16786 GPR HO3 . HO3 . . H . . N 0 . . . . no no . . . . 26.339 . 16.952 . 6.126 . 6.111 2.439 3.223 51 . 16786 GPR HA4 . HA4 . . H . . N 0 . . . . no no . . . . 24.890 . 10.622 . 11.510 . 0.705 -2.163 -3.728 52 . 16786 GPR HG4 . HG4 . . H . . N 0 . . . . no no . . . . 26.076 . 9.251 . 10.003 . 2.668 -0.825 -3.535 53 . 16786 GPR HD4 . HD4 . . H . . N 0 . . . . no no . . . . 27.101 . 7.004 . 9.620 . 3.737 1.374 -3.796 54 . 16786 GPR HE4 . HE4 . . H . . N 0 . . . . no no . . . . 26.444 . 5.084 . 11.085 . 2.365 3.408 -3.964 55 . 16786 GPR HZ4 . HZ4 . . H . . N 0 . . . . no no . . . . 24.720 . 5.339 . 12.821 . -0.091 3.247 -3.908 56 . 16786 GPR HZ5 . HZ5 . . H . . N 0 . . . . no no . . . . 22.876 . 5.530 . 13.911 . -1.944 3.057 -3.316 57 . 16786 GPR HE5 . HE5 . . H . . N 0 . . . . no no . . . . 21.439 . 5.984 . 15.773 . -4.391 2.793 -3.290 58 . 16786 GPR HD5 . HD5 . . H . . N 0 . . . . no no . . . . 21.044 . 8.322 . 16.634 . -5.396 0.577 -3.658 59 . 16786 GPR HG5 . HG5 . . H . . N 0 . . . . no no . . . . 22.139 . 10.259 . 15.415 . -3.965 -1.378 -4.078 60 . 16786 GPR HA5 . HA5 . . H . . N 0 . . . . no no . . . . 23.186 . 11.078 . 13.419 . -1.800 -2.372 -3.940 61 . 16786 GPR HO5 . HO5 . . H . . N 0 . . . . no no . . . . 24.948 . 10.396 . 14.955 . -1.785 -1.550 -6.080 62 . 16786 GPR 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 N1 CA1 no N 1 . 16786 GPR 2 . SING N1 HN11 no N 2 . 16786 GPR 3 . SING N1 HN12 no N 3 . 16786 GPR 4 . SING CA1 C1 no N 4 . 16786 GPR 5 . SING CA1 CB1 no N 5 . 16786 GPR 6 . SING CA1 HA1 no N 6 . 16786 GPR 7 . DOUB C1 O11 no N 7 . 16786 GPR 8 . SING C1 O12 no N 8 . 16786 GPR 9 . SING O12 HO2 no N 9 . 16786 GPR 10 . SING CB1 CG1 no N 10 . 16786 GPR 11 . SING CB1 HB11 no N 11 . 16786 GPR 12 . SING CB1 HB12 no N 12 . 16786 GPR 13 . SING CG1 CD1 no N 13 . 16786 GPR 14 . SING CG1 HG11 no N 14 . 16786 GPR 15 . SING CG1 HG12 no N 15 . 16786 GPR 16 . DOUB CD1 OE1 no N 16 . 16786 GPR 17 . SING CD1 N2 no N 17 . 16786 GPR 18 . SING N2 CA2 no N 18 . 16786 GPR 19 . SING N2 HN2 no N 19 . 16786 GPR 20 . SING CA2 C2 no N 20 . 16786 GPR 21 . SING CA2 CB2 no N 21 . 16786 GPR 22 . SING CA2 HA2 no N 22 . 16786 GPR 23 . DOUB C2 O2 no N 23 . 16786 GPR 24 . SING C2 N3 no N 24 . 16786 GPR 25 . SING CB2 SG2 no N 25 . 16786 GPR 26 . SING CB2 HB21 no N 26 . 16786 GPR 27 . SING CB2 HB22 no N 27 . 16786 GPR 28 . SING SG2 CA4 no N 28 . 16786 GPR 29 . SING N3 CA3 no N 29 . 16786 GPR 30 . SING N3 HN3 no N 30 . 16786 GPR 31 . SING CA3 C3 no N 31 . 16786 GPR 32 . SING CA3 HA31 no N 32 . 16786 GPR 33 . SING CA3 HA32 no N 33 . 16786 GPR 34 . DOUB C3 O31 no N 34 . 16786 GPR 35 . SING C3 O32 no N 35 . 16786 GPR 36 . SING O32 HO3 no N 36 . 16786 GPR 37 . SING CA4 CB4 no N 37 . 16786 GPR 38 . SING CA4 CA5 no N 38 . 16786 GPR 39 . SING CA4 HA4 no N 39 . 16786 GPR 40 . DOUB CB4 CG4 yes N 40 . 16786 GPR 41 . SING CB4 CH4 yes N 41 . 16786 GPR 42 . SING CG4 CD4 yes N 42 . 16786 GPR 43 . SING CG4 HG4 no N 43 . 16786 GPR 44 . DOUB CD4 CE4 yes N 44 . 16786 GPR 45 . SING CD4 HD4 no N 45 . 16786 GPR 46 . SING CE4 CZ4 yes N 46 . 16786 GPR 47 . SING CE4 HE4 no N 47 . 16786 GPR 48 . DOUB CZ4 CH4 yes N 48 . 16786 GPR 49 . SING CZ4 HZ4 no N 49 . 16786 GPR 50 . SING CH4 CH5 yes N 50 . 16786 GPR 51 . SING CH5 CZ5 yes N 51 . 16786 GPR 52 . DOUB CH5 CB5 yes N 52 . 16786 GPR 53 . DOUB CZ5 CE5 yes N 53 . 16786 GPR 54 . SING CZ5 HZ5 no N 54 . 16786 GPR 55 . SING CE5 CD5 yes N 55 . 16786 GPR 56 . SING CE5 HE5 no N 56 . 16786 GPR 57 . DOUB CD5 CG5 yes N 57 . 16786 GPR 58 . SING CD5 HD5 no N 58 . 16786 GPR 59 . SING CG5 CB5 yes N 59 . 16786 GPR 60 . SING CG5 HG5 no N 60 . 16786 GPR 61 . SING CB5 CA5 no N 61 . 16786 GPR 62 . SING CA5 O5 no N 62 . 16786 GPR 63 . SING CA5 HA5 no N 63 . 16786 GPR 64 . SING O5 HO5 no N 64 . 16786 GPR stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 16786 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 cis-conomarphin 'natural abundance' . . 1 $cis-conomarphin . . 4 . . mM . . . . 16786 1 2 TFA 'natural abundance' . . . . . . 0.01 . . % . . . . 16786 1 3 H2O 'natural abundance' . . . . . . 90 . . % . . . . 16786 1 4 D2O 'natural abundance' . . . . . . 10 . . % . . . . 16786 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 16786 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 cis-conomarphin 'natural abundance' . . 1 $cis-conomarphin . . 4 . . mM . . . . 16786 2 2 TFA 'natural abundance' . . . . . . 0.01 . . % . . . . 16786 2 3 D2O 'natural abundance' . . . . . . 100 . . % . . . . 16786 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 16786 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 3.0 . pH 16786 1 pressure 1 . atm 16786 1 temperature 283 . K 16786 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 16786 _Software.ID 1 _Software.Name TOPSPIN _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 16786 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 16786 1 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 16786 _Software.ID 2 _Software.Name CYANA _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 16786 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'geometry optimization' 16786 2 'structure solution' 16786 2 stop_ save_ save_AMBER _Software.Sf_category software _Software.Sf_framecode AMBER _Software.Entry_ID 16786 _Software.ID 3 _Software.Name AMBER _Software.Version 10.0 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollm' . . 16786 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 16786 3 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 16786 _Software.ID 4 _Software.Name SPARKY _Software.Version 3.110 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 16786 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 16786 4 'data analysis' 16786 4 'peak picking' 16786 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 16786 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _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 16786 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker DRX . 600 . . . 16786 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 16786 _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 DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16786 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16786 1 3 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16786 1 4 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16786 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 16786 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . 1 $entry_citation . . 1 $entry_citation 16786 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 16786 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_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 2 '2D 1H-1H NOESY' . . . 16786 1 4 '2D 1H-1H NOESY' . . . 16786 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 ASP HA H 1 4.290 0.004 . 1 . . . . 1 ASP HA . 16786 1 2 . 1 1 1 1 ASP HB2 H 1 2.920 0.000 . 2 . . . . 1 ASP QB . 16786 1 3 . 1 1 1 1 ASP HB3 H 1 2.920 0.000 . 2 . . . . 1 ASP QB . 16786 1 4 . 1 1 2 2 TRP H H 1 8.706 0.002 . 1 . . . . 2 TRP H . 16786 1 5 . 1 1 2 2 TRP HA H 1 4.644 0.004 . 1 . . . . 2 TRP HA . 16786 1 6 . 1 1 2 2 TRP HB2 H 1 3.231 0.002 . 2 . . . . 2 TRP QB . 16786 1 7 . 1 1 2 2 TRP HB3 H 1 3.231 0.002 . 2 . . . . 2 TRP QB . 16786 1 8 . 1 1 2 2 TRP HD1 H 1 7.207 0.002 . 1 . . . . 2 TRP HD1 . 16786 1 9 . 1 1 2 2 TRP HE1 H 1 10.108 0.002 . 1 . . . . 2 TRP HE1 . 16786 1 10 . 1 1 2 2 TRP HE3 H 1 7.579 0.002 . 1 . . . . 2 TRP HE3 . 16786 1 11 . 1 1 2 2 TRP HH2 H 1 7.215 0.002 . 1 . . . . 2 TRP HH2 . 16786 1 12 . 1 1 2 2 TRP HZ2 H 1 7.469 0.003 . 1 . . . . 2 TRP HZ2 . 16786 1 13 . 1 1 2 2 TRP HZ3 H 1 7.112 0.000 . 1 . . . . 2 TRP HZ3 . 16786 1 14 . 1 1 3 3 GLU H H 1 7.961 0.003 . 1 . . . . 3 GLU H . 16786 1 15 . 1 1 3 3 GLU HA H 1 4.114 0.005 . 1 . . . . 3 GLU HA . 16786 1 16 . 1 1 3 3 GLU HB2 H 1 1.765 0.004 . 2 . . . . 3 GLU HB2 . 16786 1 17 . 1 1 3 3 GLU HB3 H 1 1.659 0.005 . 2 . . . . 3 GLU HB3 . 16786 1 18 . 1 1 3 3 GLU HG2 H 1 2.081 0.005 . 2 . . . . 3 GLU QG . 16786 1 19 . 1 1 3 3 GLU HG3 H 1 2.081 0.005 . 2 . . . . 3 GLU QG . 16786 1 20 . 1 1 4 4 TYR H H 1 8.019 0.003 . 1 . . . . 4 TYR H . 16786 1 21 . 1 1 4 4 TYR HA H 1 4.248 0.004 . 1 . . . . 4 TYR HA . 16786 1 22 . 1 1 4 4 TYR HB2 H 1 2.876 0.004 . 2 . . . . 4 TYR HB2 . 16786 1 23 . 1 1 4 4 TYR HB3 H 1 2.798 0.004 . 2 . . . . 4 TYR HB3 . 16786 1 24 . 1 1 4 4 TYR HD1 H 1 7.039 0.002 . 3 . . . . 4 TYR QD . 16786 1 25 . 1 1 4 4 TYR HD2 H 1 7.039 0.002 . 3 . . . . 4 TYR QD . 16786 1 26 . 1 1 4 4 TYR HE1 H 1 6.773 0.003 . 3 . . . . 4 TYR QE . 16786 1 27 . 1 1 4 4 TYR HE2 H 1 6.773 0.003 . 3 . . . . 4 TYR QE . 16786 1 28 . 1 1 5 5 HIS H H 1 8.137 0.003 . 1 . . . . 5 HIS H . 16786 1 29 . 1 1 5 5 HIS HA H 1 4.477 0.005 . 1 . . . . 5 HIS HA . 16786 1 30 . 1 1 5 5 HIS HB2 H 1 3.092 0.004 . 2 . . . . 5 HIS HB2 . 16786 1 31 . 1 1 5 5 HIS HB3 H 1 2.951 0.002 . 2 . . . . 5 HIS HB3 . 16786 1 32 . 1 1 5 5 HIS HD2 H 1 7.144 0.003 . 1 . . . . 5 HIS HD2 . 16786 1 33 . 1 1 6 6 ALA H H 1 8.236 0.001 . 1 . . . . 6 ALA H . 16786 1 34 . 1 1 6 6 ALA HA H 1 4.124 0.002 . 1 . . . . 6 ALA HA . 16786 1 35 . 1 1 6 6 ALA HB1 H 1 1.305 0.003 . . . . . . 6 ALA QB . 16786 1 36 . 1 1 6 6 ALA HB2 H 1 1.305 0.003 . . . . . . 6 ALA QB . 16786 1 37 . 1 1 6 6 ALA HB3 H 1 1.305 0.003 . . . . . . 6 ALA QB . 16786 1 38 . 1 1 7 7 HIS H H 1 8.540 0.003 . 1 . . . . 7 HIS H . 16786 1 39 . 1 1 7 7 HIS HA H 1 4.933 0.001 . 1 . . . . 7 HIS HA . 16786 1 40 . 1 1 7 7 HIS HB2 H 1 3.204 0.004 . 2 . . . . 7 HIS HB2 . 16786 1 41 . 1 1 7 7 HIS HB3 H 1 3.102 0.004 . 2 . . . . 7 HIS HB3 . 16786 1 42 . 1 1 7 7 HIS HD2 H 1 7.305 0.002 . 1 . . . . 7 HIS HD2 . 16786 1 43 . 1 1 7 7 HIS HE1 H 1 8.246 0.000 . 1 . . . . 7 HIS HE1 . 16786 1 44 . 1 1 8 8 PRO HA H 1 4.397 0.003 . 1 . . . . 8 PRO HA . 16786 1 45 . 1 1 8 8 PRO HB2 H 1 2.220 0.002 . 2 . . . . 8 PRO QB . 16786 1 46 . 1 1 8 8 PRO HB3 H 1 2.220 0.002 . 2 . . . . 8 PRO QB . 16786 1 47 . 1 1 8 8 PRO HD2 H 1 3.689 0.005 . 2 . . . . 8 PRO HD2 . 16786 1 48 . 1 1 8 8 PRO HD3 H 1 3.526 0.002 . 2 . . . . 8 PRO HD3 . 16786 1 49 . 1 1 8 8 PRO HG2 H 1 1.945 0.003 . 2 . . . . 8 PRO HG2 . 16786 1 50 . 1 1 8 8 PRO HG3 H 1 1.858 0.005 . 2 . . . . 8 PRO HG3 . 16786 1 51 . 1 1 9 9 LYS H H 1 8.567 0.003 . 1 . . . . 9 LYS H . 16786 1 52 . 1 1 9 9 LYS HA H 1 4.514 0.004 . 1 . . . . 9 LYS HA . 16786 1 53 . 1 1 9 9 LYS HB2 H 1 1.833 0.005 . 2 . . . . 9 LYS HB2 . 16786 1 54 . 1 1 9 9 LYS HB3 H 1 1.727 0.004 . 2 . . . . 9 LYS HB3 . 16786 1 55 . 1 1 9 9 LYS HD2 H 1 1.662 0.000 . 2 . . . . 9 LYS QD . 16786 1 56 . 1 1 9 9 LYS HD3 H 1 1.662 0.000 . 2 . . . . 9 LYS QD . 16786 1 57 . 1 1 9 9 LYS HG2 H 1 1.476 0.004 . 2 . . . . 9 LYS QG . 16786 1 58 . 1 1 9 9 LYS HG3 H 1 1.476 0.004 . 2 . . . . 9 LYS QG . 16786 1 59 . 1 1 10 10 GPR HA H 1 4.568 0.004 . . . . . . 10 GPR HA . 16786 1 60 . 1 1 10 10 GPR HD2 H 1 3.969 0.002 . . . . . . 10 GPR HD2 . 16786 1 61 . 1 1 10 10 GPR HD3 H 1 3.603 0.002 . . . . . . 10 GPR HD3 . 16786 1 62 . 1 1 10 10 GPR QB H 1 2.495 0.004 . . . . . . 10 GPR QB . 16786 1 63 . 1 1 10 10 GPR HG11 H 1 2.035 0.003 . . . . . . 10 GPR HG11 . 16786 1 64 . 1 1 10 10 GPR HG12 H 1 2.035 0.003 . . . . . . 10 GPR HG12 . 16786 1 65 . 1 1 11 11 ASN H H 1 8.385 0.004 . 1 . . . . 11 ASN H . 16786 1 66 . 1 1 11 11 ASN HA H 1 4.603 0.003 . 1 . . . . 11 ASN HA . 16786 1 67 . 1 1 11 11 ASN HB2 H 1 2.769 0.002 . 2 . . . . 11 ASN HB2 . 16786 1 68 . 1 1 11 11 ASN HB3 H 1 2.728 0.004 . 2 . . . . 11 ASN HB3 . 16786 1 69 . 1 1 11 11 ASN HD21 H 1 7.574 0.000 . . . . . . 11 ASN QD2 . 16786 1 70 . 1 1 11 11 ASN HD22 H 1 7.574 0.000 . . . . . . 11 ASN QD2 . 16786 1 71 . 1 1 12 12 SER H H 1 7.978 0.001 . 1 . . . . 12 SER H . 16786 1 72 . 1 1 12 12 SER HA H 1 4.266 0.003 . 1 . . . . 12 SER HA . 16786 1 73 . 1 1 12 12 SER HB2 H 1 3.665 0.005 . 2 . . . . 12 SER QB . 16786 1 74 . 1 1 12 12 SER HB3 H 1 3.665 0.005 . 2 . . . . 12 SER QB . 16786 1 75 . 1 1 13 13 DPN H H 1 8.053 0.004 . . . . . . 13 DPN H . 16786 1 76 . 1 1 13 13 DPN HA H 1 4.573 0.001 . . . . . . 13 DPN HA . 16786 1 77 . 1 1 13 13 DPN HB2 H 1 2.882 0.003 . . . . . . 13 DPN HB2 . 16786 1 78 . 1 1 13 13 DPN HB3 H 1 2.767 0.000 . . . . . . 13 DPN HB3 . 16786 1 79 . 1 1 14 14 TRP H H 1 8.278 0.003 . 1 . . . . 14 TRP H . 16786 1 80 . 1 1 14 14 TRP HA H 1 4.745 0.003 . 1 . . . . 14 TRP HA . 16786 1 81 . 1 1 14 14 TRP HB2 H 1 3.288 0.003 . 2 . . . . 14 TRP HB2 . 16786 1 82 . 1 1 14 14 TRP HB3 H 1 3.125 0.004 . 2 . . . . 14 TRP HB3 . 16786 1 83 . 1 1 14 14 TRP HE3 H 1 7.605 0.001 . 1 . . . . 14 TRP HE3 . 16786 1 84 . 1 1 15 15 THR H H 1 8.009 0.003 . 1 . . . . 15 THR H . 16786 1 85 . 1 1 15 15 THR HA H 1 4.242 0.000 . 1 . . . . 15 THR HA . 16786 1 86 . 1 1 15 15 THR HB H 1 4.107 0.000 . 1 . . . . 15 THR HB . 16786 1 87 . 1 1 15 15 THR HG21 H 1 1.142 0.000 . . . . . . 15 THR QG2 . 16786 1 88 . 1 1 15 15 THR HG22 H 1 1.142 0.000 . . . . . . 15 THR QG2 . 16786 1 89 . 1 1 15 15 THR HG23 H 1 1.142 0.000 . . . . . . 15 THR QG2 . 16786 1 stop_ save_