data_50418 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50418 _Entry.Title ; Chemical shift assignment of cyclorasin 9A54 in DMSO ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-07-31 _Entry.Accession_date 2020-07-31 _Entry.Last_release_date 2020-07-31 _Entry.Original_release_date 2020-07-31 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details 'Chemical shift assignment of cyclorasin 9A54 in DMSO determined by proton NMR experiments' _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 Koh Takeuchi . . . 0000-0002-6227-4627 50418 2 Misaki Imai . . . . 50418 3 Ichio Shimada . . . 0000-0001-9864-3407 50418 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Structural modality research team; AIST' . 50418 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50418 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 99 50418 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2021-05-27 . original BMRB . 50418 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 50415 'cyclorasin 9A5 in water' 50418 BMRB 50416 'cyclorasin 9A5 in DMSO' 50418 BMRB 50417 'cyclorasin 9A54 in water' 50418 BMRB 50639 '12A in DMSO' 50418 BMRB 50644 '9A12 in DMSO' 50418 BMRB 50645 '9A44d in DMSO' 50418 BMRB 50646 '12A in water' 50418 BMRB 50647 '9A12 in water' 50418 BMRB 50648 '9A44d in water' 50418 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50418 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 33427372 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Conformational Plasticity of Cyclic Ras-Inhibitor Peptides Defines Cell Permeabilization Activity ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Angew. Chem. Int. Ed. Engl.' _Citation.Journal_name_full . _Citation.Journal_volume 60 _Citation.Journal_issue 12 _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 6567 _Citation.Page_last 6572 _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 Koh Takeuchi . . . . 50418 1 2 Misaki Imai . . . . 50418 1 3 Ichio Shimada . . . . 50418 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID Ras 50418 1 'cell permiabilizartion' 50418 1 'cyclic peptide' 50418 1 nmr 50418 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50418 _Assembly.ID 1 _Assembly.Name 'Cyclorasin 9A54' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'Cyclorasin 9A54' 1 $entity_1 . . yes native yes no . . . 50418 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 peptide single . 1 . 1 TRP 1 1 N . 1 . 1 GLN 11 11 C . . . . . . . . . . . . 50418 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50418 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type cyclic-pseudo-peptide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; WXVRRRXRXXQ ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details ; Residues 2, 7, 9, 10 are non-native amino acid, TBG, 4J2, F2F, DNE, respectively. Residues 3, 7, 10 are D-amino acids. ; _Entity.Ambiguous_conformational_states yes _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer yes _Entity.Nstd_chirality yes _Entity.Nstd_linkage yes _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 11 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'The peptide was cyclized by a peptide bond between the first Trp and the last Gln.' _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Ras-Raf protein interaction inbitbitor' 50418 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . TRP . 50418 1 2 . TBG . 50418 1 3 . DVA . 50418 1 4 . ARG . 50418 1 5 . ARG . 50418 1 6 . ARG . 50418 1 7 . 4J2 . 50418 1 8 . ARG . 50418 1 9 . F2F . 50418 1 10 . DNE . 50418 1 11 . GLN . 50418 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . TRP 1 1 50418 1 . TBG 2 2 50418 1 . DVA 3 3 50418 1 . ARG 4 4 50418 1 . ARG 5 5 50418 1 . ARG 6 6 50418 1 . 4J2 7 7 50418 1 . ARG 8 8 50418 1 . F2F 9 9 50418 1 . DNE 10 10 50418 1 . GLN 11 11 50418 1 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 50418 _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 . . 'no natural source' . . . . . . . . . . . . . . . . . . . . . . 50418 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 50418 _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' . . . . . . . . . . . . . . . . 50418 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_TBG _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_TBG _Chem_comp.Entry_ID 50418 _Chem_comp.ID TBG _Chem_comp.Provenance PDB _Chem_comp.Name 3-methyl-L-valine _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code TBG _Chem_comp.PDB_code TBG _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 HV5 _Chem_comp.One_letter_code V _Chem_comp.Three_letter_code TBG _Chem_comp.Number_atoms_all 22 _Chem_comp.Number_atoms_nh 9 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C6H13NO2/c1-6(2,3)4(7)5(8)9/h4H,7H2,1-3H3,(H,8,9)/t4-/m1/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID VAL _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C6 H13 N O2' _Chem_comp.Formula_weight 131.173 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 2WPO _Chem_comp.Processing_site PDBJ _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CC(C)(C)C(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.7.0 50418 TBG CC(C)(C)[C@@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 50418 TBG CC(C)(C)[C@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.370 50418 TBG CC(C)(C)[CH](N)C(O)=O SMILES CACTVS 3.370 50418 TBG InChI=1S/C6H13NO2/c1-6(2,3)4(7)5(8)9/h4H,7H2,1-3H3,(H,8,9)/t4-/m1/s1 InChI InChI 1.03 50418 TBG NPDBDJFLKKQMCM-SCSAIBSYSA-N InChIKey InChI 1.03 50418 TBG O=C(O)C(N)C(C)(C)C SMILES ACDLabs 12.01 50418 TBG 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-azanyl-3,3-dimethyl-butanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.0 50418 TBG 3-methyl-L-valine 'SYSTEMATIC NAME' ACDLabs 12.01 50418 TBG 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 . . . . 104.520 . 11.795 . 69.954 . -0.112 1.874 0.553 1 . 50418 TBG CA CA CA CA . C . . S 0 . . . 1 no no . . . . 104.342 . 13.242 . 69.852 . 0.045 0.419 0.684 2 . 50418 TBG CB CB CB CB . C . . N 0 . . . 1 no no . . . . 105.698 . 13.968 . 69.662 . -1.078 -0.285 -0.080 3 . 50418 TBG CG1 CG1 CG1 CG1 . C . . N 0 . . . 1 no no . . . . 106.431 . 13.390 . 68.467 . -1.012 0.104 -1.559 4 . 50418 TBG CG2 CG2 CG2 CG2 . C . . N 0 . . . 1 no no . . . . 105.474 . 15.467 . 69.481 . -0.915 -1.801 0.055 5 . 50418 TBG CG3 CG3 CG3 CG3 . C . . N 0 . . . 1 no no . . . . 106.547 . 13.772 . 70.878 . -2.431 0.135 0.498 6 . 50418 TBG C C C C . C . . N 0 . . . 1 no no . . . . 103.350 . 13.572 . 68.728 . 1.377 0.005 0.114 7 . 50418 TBG O O O O . O . . N 0 . . . 1 no no . . . . 103.469 . 13.076 . 67.600 . 1.955 0.730 -0.659 8 . 50418 TBG OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 102.357 . 14.390 . 69.064 . 1.921 -1.171 0.466 9 . 50418 TBG H H H HN1 . H . . N 0 . . . 1 no no . . . . 103.629 . 11.357 . 70.076 . -0.072 2.157 -0.414 10 . 50418 TBG H2 H2 H2 HN2 . H . . N 0 . . . 1 no yes . . . . 104.949 . 11.452 . 69.118 . -0.969 2.185 0.986 11 . 50418 TBG HA HA HA HA . H . . N 0 . . . 1 no no . . . . 103.920 . 13.612 . 70.798 . -0.003 0.141 1.737 12 . 50418 TBG HG11 HG11 HG11 H11 . H . . N 0 . . . 0 no no . . . . 107.392 . 13.910 . 68.339 . -0.048 -0.196 -1.970 13 . 50418 TBG HG12 HG12 HG12 H12 . H . . N 0 . . . 0 no no . . . . 106.614 . 12.318 . 68.633 . -1.812 -0.398 -2.103 14 . 50418 TBG HG13 HG13 HG13 H13 . H . . N 0 . . . 0 no no . . . . 105.819 . 13.522 . 67.563 . -1.128 1.184 -1.655 15 . 50418 TBG HG21 HG21 HG21 H21 . H . . N 0 . . . 0 no no . . . . 106.443 . 15.970 . 69.347 . -0.962 -2.078 1.108 16 . 50418 TBG HG22 HG22 HG22 H22 . H . . N 0 . . . 0 no no . . . . 104.846 . 15.639 . 68.594 . -1.714 -2.303 -0.489 17 . 50418 TBG HG23 HG23 HG23 H23 . H . . N 0 . . . 0 no no . . . . 104.971 . 15.872 . 70.371 . 0.049 -2.101 -0.357 18 . 50418 TBG HG31 HG31 HG31 H31 . H . . N 0 . . . 0 no no . . . . 107.509 . 14.288 . 70.741 . -2.547 1.215 0.401 19 . 50418 TBG HG32 HG32 HG32 H32 . H . . N 0 . . . 0 no no . . . . 106.030 . 14.186 . 71.756 . -3.231 -0.367 -0.047 20 . 50418 TBG HG33 HG33 HG33 H33 . H . . N 0 . . . 0 no no . . . . 106.726 . 12.697 . 71.031 . -2.478 -0.142 1.551 21 . 50418 TBG HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 101.784 . 14.517 . 68.317 . 2.777 -1.393 0.074 22 . 50418 TBG 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 . 50418 TBG 2 . SING N H no N 2 . 50418 TBG 3 . SING N H2 no N 3 . 50418 TBG 4 . SING CA CB no N 4 . 50418 TBG 5 . SING CA C no N 5 . 50418 TBG 6 . SING CA HA no N 6 . 50418 TBG 7 . SING CB CG1 no N 7 . 50418 TBG 8 . SING CB CG2 no N 8 . 50418 TBG 9 . SING CB CG3 no N 9 . 50418 TBG 10 . SING CG1 HG11 no N 10 . 50418 TBG 11 . SING CG1 HG12 no N 11 . 50418 TBG 12 . SING CG1 HG13 no N 12 . 50418 TBG 13 . SING CG2 HG21 no N 13 . 50418 TBG 14 . SING CG2 HG22 no N 14 . 50418 TBG 15 . SING CG2 HG23 no N 15 . 50418 TBG 16 . SING CG3 HG31 no N 16 . 50418 TBG 17 . SING CG3 HG32 no N 17 . 50418 TBG 18 . SING CG3 HG33 no N 18 . 50418 TBG 19 . DOUB C O no N 19 . 50418 TBG 20 . SING C OXT no N 20 . 50418 TBG 21 . SING OXT HXT no N 21 . 50418 TBG stop_ save_ save_chem_comp_DVA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DVA _Chem_comp.Entry_ID 50418 _Chem_comp.ID DVA _Chem_comp.Provenance PDB _Chem_comp.Name D-VALINE _Chem_comp.Type 'D-PEPTIDE LINKING' _Chem_comp.BMRB_code DVA _Chem_comp.PDB_code DVA _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 V _Chem_comp.Three_letter_code DVA _Chem_comp.Number_atoms_all 19 _Chem_comp.Number_atoms_nh 8 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m1/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C5 H11 N O2' _Chem_comp.Formula_weight 117.146 _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 1A7Y _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 CC(C)C(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 50418 DVA CC(C)[C@@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 50418 DVA CC(C)[C@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 50418 DVA CC(C)[CH](N)C(O)=O SMILES CACTVS 3.341 50418 DVA InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m1/s1 InChI InChI 1.03 50418 DVA KZSNJWFQEVHDMF-SCSAIBSYSA-N InChIKey InChI 1.03 50418 DVA O=C(O)C(N)C(C)C SMILES ACDLabs 10.04 50418 DVA 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-methyl-butanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 50418 DVA D-valine 'SYSTEMATIC NAME' ACDLabs 10.04 50418 DVA stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 no no . . . . 13.977 . 9.697 . 9.219 . -1.897 -0.306 0.229 1 . 50418 DVA CA CA CA CA . C . . R 0 . . . 1 no no . . . . 14.400 . 10.046 . 7.850 . -0.441 -0.465 0.124 2 . 50418 DVA CB CB CB CB . C . . N 0 . . . 1 no no . . . . 15.381 . 8.997 . 7.328 . 0.243 0.390 1.191 3 . 50418 DVA CG1 CG1 CG1 CG1 . C . . N 0 . . . 1 no no . . . . 14.845 . 7.571 . 7.461 . -0.219 -0.056 2.579 4 . 50418 DVA CG2 CG2 CG2 CG2 . C . . N 0 . . . 1 no no . . . . 15.687 . 9.292 . 5.851 . 1.760 0.224 1.082 5 . 50418 DVA C C C C . C . . N 0 . . . 1 no no . . . . 15.062 . 11.430 . 7.851 . 0.015 -0.025 -1.242 6 . 50418 DVA O O O O . O . . N 0 . . . 1 no no . . . . 16.133 . 11.611 . 8.444 . -0.591 0.836 -1.833 7 . 50418 DVA OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 14.478 . 12.426 . 7.155 . 1.096 -0.590 -1.803 8 . 50418 DVA H H H 1HN . H . . N 0 . . . 1 no no . . . . 13.322 . 10.397 . 9.567 . -2.300 -0.801 -0.552 9 . 50418 DVA H2 H2 H2 2HN . H . . N 0 . . . 1 no yes . . . . 14.771 . 9.570 . 9.845 . -2.093 0.673 0.083 10 . 50418 DVA HA HA HA HA . H . . N 0 . . . 1 no no . . . . 13.506 . 10.069 . 7.183 . -0.178 -1.512 0.275 11 . 50418 DVA HB HB HB HB . H . . N 0 . . . 1 no no . . . . 16.305 . 9.060 . 7.948 . -0.018 1.437 1.040 12 . 50418 DVA HG11 HG11 HG11 1HG1 . H . . N 0 . . . 0 no no . . . . 15.560 . 6.805 . 7.080 . 0.268 0.554 3.339 13 . 50418 DVA HG12 HG12 HG12 2HG1 . H . . N 0 . . . 0 no no . . . . 14.547 . 7.351 . 8.512 . -1.300 0.062 2.656 14 . 50418 DVA HG13 HG13 HG13 3HG1 . H . . N 0 . . . 0 no no . . . . 13.850 . 7.469 . 6.967 . 0.042 -1.103 2.730 15 . 50418 DVA HG21 HG21 HG21 1HG2 . H . . N 0 . . . 0 no no . . . . 16.402 . 8.526 . 5.470 . 2.023 -0.822 1.233 16 . 50418 DVA HG22 HG22 HG22 2HG2 . H . . N 0 . . . 0 no no . . . . 14.763 . 9.356 . 5.230 . 2.091 0.542 0.093 17 . 50418 DVA HG23 HG23 HG23 3HG2 . H . . N 0 . . . 0 no no . . . . 16.053 . 10.333 . 5.692 . 2.248 0.834 1.842 18 . 50418 DVA HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 14.887 . 13.283 . 7.155 . 1.389 -0.308 -2.680 19 . 50418 DVA 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 . 50418 DVA 2 . SING N H no N 2 . 50418 DVA 3 . SING N H2 no N 3 . 50418 DVA 4 . SING CA CB no N 4 . 50418 DVA 5 . SING CA C no N 5 . 50418 DVA 6 . SING CA HA no N 6 . 50418 DVA 7 . SING CB CG1 no N 7 . 50418 DVA 8 . SING CB CG2 no N 8 . 50418 DVA 9 . SING CB HB no N 9 . 50418 DVA 10 . SING CG1 HG11 no N 10 . 50418 DVA 11 . SING CG1 HG12 no N 11 . 50418 DVA 12 . SING CG1 HG13 no N 12 . 50418 DVA 13 . SING CG2 HG21 no N 13 . 50418 DVA 14 . SING CG2 HG22 no N 14 . 50418 DVA 15 . SING CG2 HG23 no N 15 . 50418 DVA 16 . DOUB C O no N 16 . 50418 DVA 17 . SING C OXT no N 17 . 50418 DVA 18 . SING OXT HXT no N 18 . 50418 DVA stop_ save_ save_chem_comp_4J2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_4J2 _Chem_comp.Entry_ID 50418 _Chem_comp.ID 4J2 _Chem_comp.Provenance PDB _Chem_comp.Name '(2R)-2-amino-3-(naphthalen-2-yl)propanoic acid' _Chem_comp.Type 'D-PEPTIDE LINKING' _Chem_comp.BMRB_code 4J2 _Chem_comp.PDB_code 4J2 _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2015-12-12 _Chem_comp.Modified_date 2015-12-12 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code 4J2 _Chem_comp.Number_atoms_all 29 _Chem_comp.Number_atoms_nh 16 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C13H13NO2/c14-12(13(15)16)8-9-5-6-10-3-1-2-4-11(10)7-9/h1-7,12H,8,14H2,(H,15,16)/t12-/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 'C13 H13 N O2' _Chem_comp.Formula_weight 215.248 _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 2N7O _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 InChI=1S/C13H13NO2/c14-12(13(15)16)8-9-5-6-10-3-1-2-4-11(10)7-9/h1-7,12H,8,14H2,(H,15,16)/t12-/m1/s1 InChI InChI 1.03 50418 4J2 JPZXHKDZASGCLU-GFCCVEGCSA-N InChIKey InChI 1.03 50418 4J2 NC(Cc1ccc2ccccc2c1)C(=O)O SMILES ACDLabs 12.01 50418 4J2 N[C@H](Cc1ccc2ccccc2c1)C(O)=O SMILES_CANONICAL CACTVS 3.385 50418 4J2 N[CH](Cc1ccc2ccccc2c1)C(O)=O SMILES CACTVS 3.385 50418 4J2 c1ccc2cc(ccc2c1)CC(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.7.6 50418 4J2 c1ccc2cc(ccc2c1)C[C@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 50418 4J2 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-(naphthalen-2-yl)propanoic acid (non-preferred name)' 'SYSTEMATIC NAME' ACDLabs 12.01 50418 4J2 '(2R)-2-azanyl-3-naphthalen-2-yl-propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 50418 4J2 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 . . . . -2.152 . 3.603 . -0.576 . -2.014 1.375 0.924 1 . 50418 4J2 CA CA CA CA . C . . R 0 . . . 1 no no . . . . -2.977 . 2.529 . 0.037 . -2.452 0.060 0.436 2 . 50418 4J2 CB CB CB CB . C . . N 0 . . . 1 no no . . . . -2.307 . 1.991 . 1.339 . -1.679 -0.295 -0.835 3 . 50418 4J2 CG CG CG CG . C . . N 0 . . . 1 yes no . . . . -1.762 . 2.988 . 2.369 . -0.217 -0.458 -0.506 4 . 50418 4J2 CD1 CD1 CD1 CD1 . C . . N 0 . . . 1 yes no . . . . -0.395 . 3.058 . 2.615 . 0.268 -1.711 -0.137 5 . 50418 4J2 CD2 CD2 CD2 CD2 . C . . N 0 . . . 1 yes no . . . . -2.629 . 3.838 . 3.038 . 0.611 0.620 -0.579 6 . 50418 4J2 CE1 CE1 CE1 CE1 . C . . N 0 . . . 1 yes no . . . . 0.130 . 3.989 . 3.497 . 1.582 -1.892 0.167 7 . 50418 4J2 CZ1 CZ1 CZ1 CZ1 . C . . N 0 . . . 1 yes no . . . . -0.720 . 4.872 . 4.158 . 2.466 -0.801 0.109 8 . 50418 4J2 CZ2 CZ2 CZ2 CZ2 . C . . N 0 . . . 1 yes no . . . . -0.216 . 5.828 . 5.034 . 3.829 -0.950 0.416 9 . 50418 4J2 CZ3 CZ3 CZ3 CZ3 . C . . N 0 . . . 1 yes no . . . . -1.083 . 6.698 . 5.692 . 4.656 0.129 0.348 10 . 50418 4J2 CE2 CE2 CE2 CE2 . C . . N 0 . . . 1 yes no . . . . -2.139 . 4.793 . 3.931 . 1.974 0.472 -0.272 11 . 50418 4J2 CE3 CE3 CE3 CE3 . C . . N 0 . . . 1 yes no . . . . -2.987 . 5.673 . 4.605 . 2.859 1.562 -0.336 12 . 50418 4J2 CE4 CE4 CE4 CE4 . C . . N 0 . . . 1 yes no . . . . -2.457 . 6.619 . 5.480 . 4.171 1.383 -0.021 13 . 50418 4J2 HE1 HE1 HE1 HE1 . H . . N 0 . . . 1 no no . . . . 1.195 . 4.030 . 3.671 . 1.943 -2.869 0.452 14 . 50418 4J2 HE3 HE3 HE3 HE3 . H . . N 0 . . . 1 no no . . . . -4.054 . 5.621 . 4.448 . 2.498 2.538 -0.624 15 . 50418 4J2 HE4 HE4 HE4 HE4 . H . . N 0 . . . 1 no no . . . . -3.118 . 7.297 . 5.999 . 4.848 2.223 -0.067 16 . 50418 4J2 C C C C . C . . N 0 . . . 1 no no . . . . -3.249 . 1.363 . -0.966 . -3.927 0.102 0.132 17 . 50418 4J2 O O O O . O . . N 0 . . . 1 no no . . . . -4.402 . 1.043 . -1.261 . -4.476 1.163 -0.049 18 . 50418 4J2 H H H H . H . . N 0 . . . 1 no no . . . . -2.598 . 3.933 . -1.408 . -1.043 1.355 1.196 19 . 50418 4J2 H1 H1 H1 H1 . H . . N 0 . . . 1 no no . . . . -2.054 . 4.358 . 0.072 . -2.182 2.091 0.234 20 . 50418 4J2 HA HA HA HA . H . . N 0 . . . 1 no no . . . . -3.951 . 2.957 . 0.318 . -2.260 -0.693 1.200 21 . 50418 4J2 HB2 HB2 HB2 HB2 . H . . N 0 . . . 1 no no . . . . -3.058 . 1.374 . 1.855 . -2.065 -1.228 -1.247 22 . 50418 4J2 HB1 HB1 HB1 HB1 . H . . N 0 . . . 1 no no . . . . -1.463 . 1.358 . 1.028 . -1.799 0.503 -1.568 23 . 50418 4J2 HD1 HD1 HD1 HD1 . H . . N 0 . . . 1 no no . . . . 0.270 . 2.374 . 2.109 . -0.410 -2.551 -0.091 24 . 50418 4J2 HD2 HD2 HD2 HD2 . H . . N 0 . . . 1 no no . . . . -3.693 . 3.761 . 2.867 . 0.222 1.585 -0.871 25 . 50418 4J2 HZ2 HZ2 HZ2 HZ2 . H . . N 0 . . . 1 no no . . . . 0.848 . 5.896 . 5.204 . 4.219 -1.915 0.704 26 . 50418 4J2 HZ23 HZ23 HZ23 HZ3 . H . . N 0 . . . 0 no no . . . . -0.687 . 7.439 . 6.371 . 5.703 0.013 0.585 27 . 50418 4J2 OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . -2.455 . 0.855 . -1.386 . -4.631 -1.038 0.063 28 . 50418 4J2 HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . -2.783 . 0.180 . -1.969 . -5.574 -0.961 -0.135 29 . 50418 4J2 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 . 50418 4J2 2 . SING CA CB no N 2 . 50418 4J2 3 . SING CA C no N 3 . 50418 4J2 4 . SING CB CG no N 4 . 50418 4J2 5 . DOUB CG CD1 yes N 5 . 50418 4J2 6 . SING CG CD2 yes N 6 . 50418 4J2 7 . SING CD1 CE1 yes N 7 . 50418 4J2 8 . DOUB CD2 CE2 yes N 8 . 50418 4J2 9 . DOUB CE1 CZ1 yes N 9 . 50418 4J2 10 . SING CE1 HE1 no N 10 . 50418 4J2 11 . SING CZ1 CZ2 yes N 11 . 50418 4J2 12 . SING CZ1 CE2 yes N 12 . 50418 4J2 13 . DOUB CZ2 CZ3 yes N 13 . 50418 4J2 14 . SING CZ3 CE4 yes N 14 . 50418 4J2 15 . SING CE2 CE3 yes N 15 . 50418 4J2 16 . DOUB CE3 CE4 yes N 16 . 50418 4J2 17 . SING CE3 HE3 no N 17 . 50418 4J2 18 . SING CE4 HE4 no N 18 . 50418 4J2 19 . DOUB C O no N 19 . 50418 4J2 20 . SING N H no N 20 . 50418 4J2 21 . SING N H1 no N 21 . 50418 4J2 22 . SING CA HA no N 22 . 50418 4J2 23 . SING CB HB2 no N 23 . 50418 4J2 24 . SING CB HB1 no N 24 . 50418 4J2 25 . SING CD1 HD1 no N 25 . 50418 4J2 26 . SING CD2 HD2 no N 26 . 50418 4J2 27 . SING CZ2 HZ2 no N 27 . 50418 4J2 28 . SING CZ3 HZ23 no N 28 . 50418 4J2 29 . SING C OXT no N 29 . 50418 4J2 30 . SING OXT HXT no N 30 . 50418 4J2 stop_ save_ save_chem_comp_F2F _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_F2F _Chem_comp.Entry_ID 50418 _Chem_comp.ID F2F _Chem_comp.Provenance PDB _Chem_comp.Name 3,4-difluoro-L-phenylalanine _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code F2F _Chem_comp.PDB_code F2F _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 F _Chem_comp.Three_letter_code F2F _Chem_comp.Number_atoms_all 23 _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/C9H9F2NO2/c10-6-2-1-5(3-7(6)11)4-8(12)9(13)14/h1-3,8H,4,12H2,(H,13,14)/t8-/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 PHE _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 H9 F2 N O2' _Chem_comp.Formula_weight 201.170 _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 3D3V _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 Fc1ccc(cc1F)CC(C(=O)O)N SMILES ACDLabs 10.04 50418 F2F InChI=1S/C9H9F2NO2/c10-6-2-1-5(3-7(6)11)4-8(12)9(13)14/h1-3,8H,4,12H2,(H,13,14)/t8-/m0/s1 InChI InChI 1.03 50418 F2F N[C@@H](Cc1ccc(F)c(F)c1)C(O)=O SMILES_CANONICAL CACTVS 3.341 50418 F2F N[CH](Cc1ccc(F)c(F)c1)C(O)=O SMILES CACTVS 3.341 50418 F2F PRAWYXDDKCVZTL-QMMMGPOBSA-N InChIKey InChI 1.03 50418 F2F c1cc(c(cc1CC(C(=O)O)N)F)F SMILES 'OpenEye OEToolkits' 1.5.0 50418 F2F c1cc(c(cc1C[C@@H](C(=O)O)N)F)F SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 50418 F2F 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-3-(3,4-difluorophenyl)propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 50418 F2F 3,4-difluoro-L-phenylalanine 'SYSTEMATIC NAME' ACDLabs 10.04 50418 F2F 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 O O O O . O . . N 0 . . . 1 no no . . . . 31.866 . -16.417 . -4.149 . -4.149 -0.982 -0.081 1 . 50418 F2F C C C C . C . . N 0 . . . 1 no no . . . . 32.195 . -17.525 . -3.780 . -3.539 0.045 0.096 2 . 50418 F2F CA CA CA CA . C . . S 0 . . . 1 no no . . . . 31.112 . -18.530 . -3.507 . -2.069 0.001 0.424 3 . 50418 F2F N N N N . N . . N 0 . . . 1 no no . . . . 31.062 . -18.951 . -2.097 . -1.721 -1.332 0.935 4 . 50418 F2F CB CB CB CB . C . . N 0 . . . 1 no no . . . . 29.786 . -17.878 . -3.955 . -1.255 0.290 -0.839 5 . 50418 F2F CG CG CG CG . C . . N 0 . . . 1 yes no . . . . 28.628 . -18.687 . -3.433 . 0.208 0.368 -0.488 6 . 50418 F2F CD2 CD2 CD2 CD2 . C . . N 0 . . . 1 yes no . . . . 28.389 . -19.937 . -3.992 . 0.988 -0.773 -0.526 7 . 50418 F2F CE2 CE2 CE2 CE2 . C . . N 0 . . . 1 yes no . . . . 27.361 . -20.718 . -3.502 . 2.332 -0.703 -0.204 8 . 50418 F2F F2 F2 F2 F2 . F . . N 0 . . . 1 no no . . . . 27.095 . -21.915 . -4.024 . 3.096 -1.817 -0.241 9 . 50418 F2F CZ CZ CZ CZ . C . . N 0 . . . 1 yes no . . . . 26.574 . -20.267 . -2.478 . 2.895 0.512 0.157 10 . 50418 F2F F1 F1 F1 F1 . F . . N 0 . . . 1 no no . . . . 25.588 . -21.076 . -2.067 . 4.207 0.583 0.471 11 . 50418 F2F CE1 CE1 CE1 CE1 . C . . N 0 . . . 1 yes no . . . . 26.804 . -19.019 . -1.903 . 2.111 1.652 0.194 12 . 50418 F2F CD1 CD1 CD1 CD1 . C . . N 0 . . . 1 yes no . . . . 27.837 . -18.228 . -2.385 . 0.770 1.580 -0.134 13 . 50418 F2F OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 33.574 . -17.864 . -3.609 . -4.169 1.226 -0.004 14 . 50418 F2F HA HA HA HA . H . . N 0 . . . 1 no no . . . . 31.310 . -19.457 . -4.066 . -1.842 0.751 1.182 15 . 50418 F2F HN HN HN HN . H . . N 0 . . . 1 no no . . . . 31.051 . -19.950 . -2.047 . -2.197 -1.521 1.805 16 . 50418 F2F HNA HNA HNA HNA . H . . N 0 . . . 1 no yes . . . . 31.867 . -18.602 . -1.616 . -1.921 -2.046 0.251 17 . 50418 F2F HB HB HB HB . H . . N 0 . . . 1 no no . . . . 29.728 . -16.854 . -3.557 . -1.413 -0.508 -1.564 18 . 50418 F2F HBA HBA HBA HBA . H . . N 0 . . . 1 no no . . . . 29.746 . -17.846 . -5.054 . -1.577 1.239 -1.268 19 . 50418 F2F HD2 HD2 HD2 HD2 . H . . N 0 . . . 1 no no . . . . 29.004 . -20.295 . -4.805 . 0.549 -1.719 -0.807 20 . 50418 F2F HE1 HE1 HE1 HE1 . H . . N 0 . . . 1 no no . . . . 26.184 . -18.671 . -1.090 . 2.548 2.599 0.474 21 . 50418 F2F HD1 HD1 HD1 HD1 . H . . N 0 . . . 1 no no . . . . 28.026 . -17.259 . -1.948 . 0.160 2.471 -0.108 22 . 50418 F2F HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 34.114 . -17.113 . -3.824 . -5.111 1.204 -0.220 23 . 50418 F2F 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 . DOUB O C no N 1 . 50418 F2F 2 . SING C CA no N 2 . 50418 F2F 3 . SING C OXT no N 3 . 50418 F2F 4 . SING CA N no N 4 . 50418 F2F 5 . SING CA CB no N 5 . 50418 F2F 6 . SING CA HA no N 6 . 50418 F2F 7 . SING N HN no N 7 . 50418 F2F 8 . SING N HNA no N 8 . 50418 F2F 9 . SING CB CG no N 9 . 50418 F2F 10 . SING CB HB no N 10 . 50418 F2F 11 . SING CB HBA no N 11 . 50418 F2F 12 . DOUB CG CD2 yes N 12 . 50418 F2F 13 . SING CG CD1 yes N 13 . 50418 F2F 14 . SING CD2 CE2 yes N 14 . 50418 F2F 15 . SING CD2 HD2 no N 15 . 50418 F2F 16 . SING CE2 F2 no N 16 . 50418 F2F 17 . DOUB CE2 CZ yes N 17 . 50418 F2F 18 . SING CZ F1 no N 18 . 50418 F2F 19 . SING CZ CE1 yes N 19 . 50418 F2F 20 . DOUB CE1 CD1 yes N 20 . 50418 F2F 21 . SING CE1 HE1 no N 21 . 50418 F2F 22 . SING CD1 HD1 no N 22 . 50418 F2F 23 . SING OXT HXT no N 23 . 50418 F2F stop_ save_ save_chem_comp_DNE _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DNE _Chem_comp.Entry_ID 50418 _Chem_comp.ID DNE _Chem_comp.Provenance PDB _Chem_comp.Name D-NORLEUCINE _Chem_comp.Type 'D-PEPTIDE LINKING' _Chem_comp.BMRB_code DNE _Chem_comp.PDB_code DNE _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code L _Chem_comp.Three_letter_code DNE _Chem_comp.Number_atoms_all 22 _Chem_comp.Number_atoms_nh 9 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m1/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C6 H13 N O2' _Chem_comp.Formula_weight 131.173 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag 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 CCCCC(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 50418 DNE CCCC[C@@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 50418 DNE CCCC[C@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 50418 DNE CCCC[CH](N)C(O)=O SMILES CACTVS 3.341 50418 DNE InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m1/s1 InChI InChI 1.03 50418 DNE LRQKBLKVPFOOQJ-RXMQYKEDSA-N InChIKey InChI 1.03 50418 DNE O=C(O)C(N)CCCC SMILES ACDLabs 10.04 50418 DNE 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-aminohexanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 50418 DNE D-norleucine 'SYSTEMATIC NAME' ACDLabs 10.04 50418 DNE 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 . . . . 31.000 . 15.157 . 8.815 . 5.762 -0.342 -3.790 1 . 50418 DNE CA CA CA CA . C . . R 0 . . . 1 no no . . . . 29.604 . 15.535 . 8.503 . 4.612 0.530 -3.782 2 . 50418 DNE C C C C . C . . N 0 . . . 1 no no . . . . 29.194 . 16.876 . 9.135 . 4.583 1.160 -2.403 3 . 50418 DNE O O O O . O . . N 0 . . . 1 no no . . . . 28.071 . 17.330 . 8.925 . 5.573 1.481 -1.758 4 . 50418 DNE CB CB CB CB . C . . N 0 . . . 1 no no . . . . 29.414 . 15.569 . 6.980 . 4.720 1.579 -4.888 5 . 50418 DNE CG CG CG CG . C . . N 0 . . . 1 no no . . . . 29.620 . 14.191 . 6.335 . 3.533 2.546 -4.903 6 . 50418 DNE CD CD CD CD . C . . N 0 . . . 1 no no . . . . 29.498 . 14.247 . 4.806 . 3.659 3.562 -6.039 7 . 50418 DNE CE CE CE CE . C . . N 0 . . . 1 no no . . . . 28.071 . 14.548 . 4.338 . 2.502 4.548 -6.036 8 . 50418 DNE OXT OXT OXT O1 . O . . N 0 . . . 1 no yes . . . . . . . . . . 3.318 1.302 -1.928 9 . 50418 DNE H H H 1HN . H . . N 0 . . . 1 no no . . . . 31.149 . 15.122 . 9.829 . 5.757 -1.149 -4.390 10 . 50418 DNE H2 H2 H2 2HN . H . . N 0 . . . 1 no yes . . . . 31.649 . 15.870 . 8.449 . 6.449 -0.248 -3.062 11 . 50418 DNE HA HA HA HA . H . . N 0 . . . 1 no no . . . . 28.939 . 14.774 . 8.914 . 3.744 -0.121 -3.924 12 . 50418 DNE HB2 HB2 HB2 1HB . H . . N 0 . . . 1 no no . . . . 28.401 . 15.911 . 6.767 . 5.646 2.154 -4.749 13 . 50418 DNE HB3 HB3 HB3 2HB . H . . N 0 . . . 1 no no . . . . 30.121 . 16.278 . 6.551 . 4.803 1.089 -5.866 14 . 50418 DNE HG2 HG2 HG2 1HG . H . . N 0 . . . 1 no no . . . . 30.618 . 13.827 . 6.577 . 2.597 1.988 -5.021 15 . 50418 DNE HG3 HG3 HG3 2HG . H . . N 0 . . . 1 no no . . . . 28.891 . 13.485 . 6.734 . 3.477 3.075 -3.943 16 . 50418 DNE HD2 HD2 HD2 1HD . H . . N 0 . . . 1 no no . . . . 30.172 . 15.007 . 4.410 . 4.602 4.114 -5.943 17 . 50418 DNE HD3 HD3 HD3 2HD . H . . N 0 . . . 1 no no . . . . 29.793 . 13.277 . 4.402 . 3.685 3.041 -7.003 18 . 50418 DNE HE1 HE1 HE1 1HE . H . . N 0 . . . 1 no no . . . . 27.374 . 13.834 . 4.776 . 1.546 4.031 -6.164 19 . 50418 DNE HE2 HE2 HE2 2HE . H . . N 0 . . . 1 no no . . . . 27.781 . 15.560 . 4.620 . 2.613 5.265 -6.855 20 . 50418 DNE HE3 HE3 HE3 3HE . H . . N 0 . . . 1 no no . . . . 28.026 . 14.467 . 3.252 . 2.467 5.108 -5.096 21 . 50418 DNE HO1 HO1 HO1 HO1 . H . . N 0 . . . 1 no no . . . . -0.253 . 0.828 . 0.390 . 3.246 1.681 -1.027 22 . 50418 DNE 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 . 50418 DNE 2 . SING N H no N 2 . 50418 DNE 3 . SING N H2 no N 3 . 50418 DNE 4 . SING CA C no N 4 . 50418 DNE 5 . SING CA CB no N 5 . 50418 DNE 6 . SING CA HA no N 6 . 50418 DNE 7 . DOUB C O no N 7 . 50418 DNE 8 . SING C OXT no N 8 . 50418 DNE 9 . SING CB CG no N 9 . 50418 DNE 10 . SING CB HB2 no N 10 . 50418 DNE 11 . SING CB HB3 no N 11 . 50418 DNE 12 . SING CG CD no N 12 . 50418 DNE 13 . SING CG HG2 no N 13 . 50418 DNE 14 . SING CG HG3 no N 14 . 50418 DNE 15 . SING CD CE no N 15 . 50418 DNE 16 . SING CD HD2 no N 16 . 50418 DNE 17 . SING CD HD3 no N 17 . 50418 DNE 18 . SING CE HE1 no N 18 . 50418 DNE 19 . SING CE HE2 no N 19 . 50418 DNE 20 . SING CE HE3 no N 20 . 50418 DNE 21 . SING OXT HO1 no N 21 . 50418 DNE stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50418 _Sample.ID 1 _Sample.Name 'Cyclorasin 9A54 in DMSO' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system DMSO _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 'Cyclorasin 9A54' 'natural abundance' . . . . . . 500 . . uM . . . . 50418 1 2 DMSO 'natural abundance' . . . . . . 100 . . % . . . . 50418 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 50418 _Sample_condition_list.ID 1 _Sample_condition_list.Name DMSO _Sample_condition_list.Details '500 uM peptide was dissolved in deterated DMSO' 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 pressure 1 . atm 50418 1 temperature 298 . K 50418 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50418 _Software.ID 1 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 50418 1 'peak picking' . 50418 1 'structure solution' . 50418 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 50418 _Software.ID 2 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 50418 2 processing . 50418 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 50418 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker AVANCE III 600MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 50418 _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 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50418 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50418 1 3 '2D DQF-COSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50418 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 50418 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name TMS-298K _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 0.00 internal direct 1.000000000 . . . . . 50418 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 50418 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name cyclorasin-9A54-DMSO-293K _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H NOESY' . . . 50418 1 2 '2D 1H-1H TOCSY' . . . 50418 1 3 '2D DQF-COSY' . . . 50418 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 50418 1 2 $software_2 . . 50418 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 TRP H H 1 8.325 0.001 . 1 . . . . . 1 TRP H . 50418 1 2 . 1 . 1 1 1 TRP HA H 1 4.616 0.003 . 1 . . . . . 1 TRP HA . 50418 1 3 . 1 . 1 1 1 TRP HB2 H 1 3.096 0.002 . 1 . . . . . 1 TRP HB2 . 50418 1 4 . 1 . 1 1 1 TRP HB3 H 1 2.916 0.001 . 1 . . . . . 1 TRP HB3 . 50418 1 5 . 1 . 1 1 1 TRP HD1 H 1 7.091 0.001 . 1 . . . . . 1 TRP HD1 . 50418 1 6 . 1 . 1 1 1 TRP HE1 H 1 10.742 0.002 . 1 . . . . . 1 TRP HE1 . 50418 1 7 . 1 . 1 1 1 TRP HE3 H 1 7.517 0.006 . 1 . . . . . 1 TRP HE3 . 50418 1 8 . 1 . 1 1 1 TRP HZ2 H 1 7.329 0.001 . 1 . . . . . 1 TRP HZ2 . 50418 1 9 . 1 . 1 1 1 TRP HZ3 H 1 6.978 0.003 . 1 . . . . . 1 TRP HZ3 . 50418 1 10 . 1 . 1 1 1 TRP HH2 H 1 7.051 0.004 . 1 . . . . . 1 TRP HH2 . 50418 1 11 . 1 . 1 2 2 TBG H H 1 7.651 0.004 . 1 . . . . . 2 TBG H . 50418 1 12 . 1 . 1 2 2 TBG HA H 1 4.254 0.002 . 1 . . . . . 2 TBG HA . 50418 1 13 . 1 . 1 2 2 TBG HG11 H 1 0.823 0.003 . 1 . . . . . 2 TBG HG11 . 50418 1 14 . 1 . 1 2 2 TBG HG12 H 1 0.823 0.003 . 1 . . . . . 2 TBG HG12 . 50418 1 15 . 1 . 1 2 2 TBG HG13 H 1 0.823 0.003 . 1 . . . . . 2 TBG HG13 . 50418 1 16 . 1 . 1 2 2 TBG HG21 H 1 0.823 0.003 . 1 . . . . . 2 TBG HG21 . 50418 1 17 . 1 . 1 2 2 TBG HG22 H 1 0.823 0.003 . 1 . . . . . 2 TBG HG22 . 50418 1 18 . 1 . 1 2 2 TBG HG23 H 1 0.823 0.003 . 1 . . . . . 2 TBG HG23 . 50418 1 19 . 1 . 1 2 2 TBG HG31 H 1 0.823 0.003 . 1 . . . . . 2 TBG HG31 . 50418 1 20 . 1 . 1 2 2 TBG HG32 H 1 0.823 0.003 . 1 . . . . . 2 TBG HG32 . 50418 1 21 . 1 . 1 2 2 TBG HG33 H 1 0.823 0.003 . 1 . . . . . 2 TBG HG33 . 50418 1 22 . 1 . 1 3 3 DVA H H 1 8.188 0.002 . 1 . . . . . 3 DVA H . 50418 1 23 . 1 . 1 3 3 DVA HA H 1 4.01 0.002 . 1 . . . . . 3 DVA HA . 50418 1 24 . 1 . 1 3 3 DVA HB H 1 1.952 0.003 . 1 . . . . . 3 DVA HB . 50418 1 25 . 1 . 1 3 3 DVA HG21 H 1 0.865 0.002 . 1 . . . . . 3 DVA HG21 . 50418 1 26 . 1 . 1 3 3 DVA HG22 H 1 0.865 0.002 . 1 . . . . . 3 DVA HG22 . 50418 1 27 . 1 . 1 3 3 DVA HG23 H 1 0.865 0.002 . 1 . . . . . 3 DVA HG23 . 50418 1 28 . 1 . 1 3 3 DVA HG31 H 1 0.865 0.002 . 1 . . . . . 3 DVA HG31 . 50418 1 29 . 1 . 1 3 3 DVA HG32 H 1 0.865 0.002 . 1 . . . . . 3 DVA HG32 . 50418 1 30 . 1 . 1 3 3 DVA HG33 H 1 0.865 0.002 . 1 . . . . . 3 DVA HG33 . 50418 1 31 . 1 . 1 4 4 ARG H H 1 8.32 0.001 . 1 . . . . . 4 ARG H . 50418 1 32 . 1 . 1 4 4 ARG HA H 1 4.262 0 . 1 . . . . . 4 ARG HA . 50418 1 33 . 1 . 1 4 4 ARG HB2 H 1 1.76 0.005 . 1 . . . . . 4 ARG HB2 . 50418 1 34 . 1 . 1 4 4 ARG HB3 H 1 1.76 0.005 . 1 . . . . . 4 ARG HB3 . 50418 1 35 . 1 . 1 4 4 ARG HG2 H 1 1.4 0.004 . 2 . . . . . 4 ARG HG2 . 50418 1 36 . 1 . 1 4 4 ARG HG3 H 1 1.47 0.003 . 2 . . . . . 4 ARG HG3 . 50418 1 37 . 1 . 1 4 4 ARG HD2 H 1 3.042 0.004 . 1 . . . . . 4 ARG HD2 . 50418 1 38 . 1 . 1 4 4 ARG HD3 H 1 3.042 0.004 . 1 . . . . . 4 ARG HD3 . 50418 1 39 . 1 . 1 4 4 ARG HE H 1 7.478 0.002 . 1 . . . . . 4 ARG HE . 50418 1 40 . 1 . 1 5 5 ARG H H 1 7.828 0.003 . 1 . . . . . 5 ARG H . 50418 1 41 . 1 . 1 5 5 ARG HA H 1 4.173 0.003 . 1 . . . . . 5 ARG HA . 50418 1 42 . 1 . 1 5 5 ARG HB2 H 1 1.431 0.003 . 1 . . . . . 5 ARG HB2 . 50418 1 43 . 1 . 1 5 5 ARG HB3 H 1 1.542 0 . 1 . . . . . 5 ARG HB3 . 50418 1 44 . 1 . 1 5 5 ARG HG2 H 1 1.434 0.001 . 2 . . . . . 5 ARG HG2 . 50418 1 45 . 1 . 1 5 5 ARG HG3 H 1 1.359 0.008 . 2 . . . . . 5 ARG HG3 . 50418 1 46 . 1 . 1 5 5 ARG HD2 H 1 2.927 0 . 1 . . . . . 5 ARG HD2 . 50418 1 47 . 1 . 1 5 5 ARG HD3 H 1 2.927 0 . 1 . . . . . 5 ARG HD3 . 50418 1 48 . 1 . 1 5 5 ARG HE H 1 7.36 0.001 . 1 . . . . . 5 ARG HE . 50418 1 49 . 1 . 1 6 6 ARG H H 1 7.829 0.003 . 1 . . . . . 6 ARG H . 50418 1 50 . 1 . 1 6 6 ARG HA H 1 4.394 0.001 . 1 . . . . . 6 ARG HA . 50418 1 51 . 1 . 1 6 6 ARG HB2 H 1 1.351 0.003 . 1 . . . . . 6 ARG HB2 . 50418 1 52 . 1 . 1 6 6 ARG HB3 H 1 1.116 0.002 . 1 . . . . . 6 ARG HB3 . 50418 1 53 . 1 . 1 6 6 ARG HG2 H 1 1.118 0.005 . 1 . . . . . 6 ARG HG2 . 50418 1 54 . 1 . 1 6 6 ARG HG3 H 1 1.118 0.005 . 1 . . . . . 6 ARG HG3 . 50418 1 55 . 1 . 1 6 6 ARG HD2 H 1 2.817 0.001 . 2 . . . . . 6 ARG HD2 . 50418 1 56 . 1 . 1 6 6 ARG HD3 H 1 2.762 0.004 . 2 . . . . . 6 ARG HD3 . 50418 1 57 . 1 . 1 6 6 ARG HE H 1 7.289 0 . 1 . . . . . 6 ARG HE . 50418 1 58 . 1 . 1 7 7 4J2 H H 1 8.412 0.003 . 1 . . . . . 7 4J2 H . 50418 1 59 . 1 . 1 7 7 4J2 HA H 1 4.72 0.003 . 1 . . . . . 7 4J2 HA . 50418 1 60 . 1 . 1 7 7 4J2 HB2 H 1 3.133 0 . 1 . . . . . 7 4J2 HB2 . 50418 1 61 . 1 . 1 7 7 4J2 HB3 H 1 2.928 0.001 . 1 . . . . . 7 4J2 HB3 . 50418 1 62 . 1 . 1 7 7 4J2 HD1 H 1 7.407 0.003 . 1 . . . . . 7 4J2 HD1 . 50418 1 63 . 1 . 1 7 7 4J2 HD2 H 1 7.685 0.001 . 1 . . . . . 7 4J2 HD2 . 50418 1 64 . 1 . 1 7 7 4J2 HE1 H 1 7.81 0 . 1 . . . . . 7 4J2 HE1 . 50418 1 65 . 1 . 1 8 8 ARG H H 1 8.404 0.002 . 1 . . . . . 8 ARG H . 50418 1 66 . 1 . 1 8 8 ARG HA H 1 4.162 0.001 . 1 . . . . . 8 ARG HA . 50418 1 67 . 1 . 1 8 8 ARG HB2 H 1 1.285 0.005 . 1 . . . . . 8 ARG HB2 . 50418 1 68 . 1 . 1 8 8 ARG HB3 H 1 1.539 0.002 . 1 . . . . . 8 ARG HB3 . 50418 1 69 . 1 . 1 8 8 ARG HG2 H 1 1.166 0.003 . 1 . . . . . 8 ARG HG2 . 50418 1 70 . 1 . 1 8 8 ARG HG3 H 1 1.166 0.003 . 1 . . . . . 8 ARG HG3 . 50418 1 71 . 1 . 1 8 8 ARG HD2 H 1 2.886 0.003 . 1 . . . . . 8 ARG HD2 . 50418 1 72 . 1 . 1 8 8 ARG HD3 H 1 2.886 0.003 . 1 . . . . . 8 ARG HD3 . 50418 1 73 . 1 . 1 8 8 ARG HE H 1 7.344 0.003 . 1 . . . . . 8 ARG HE . 50418 1 74 . 1 . 1 9 9 F2F H H 1 7.798 0.004 . 1 . . . . . 9 F2F H . 50418 1 75 . 1 . 1 9 9 F2F HA H 1 4.544 0.001 . 1 . . . . . 9 F2F HA . 50418 1 76 . 1 . 1 9 9 F2F HB2 H 1 2.681 0.002 . 1 . . . . . 9 F2F HB2 . 50418 1 77 . 1 . 1 9 9 F2F HB3 H 1 2.963 0.004 . 1 . . . . . 9 F2F HB3 . 50418 1 78 . 1 . 1 9 9 F2F HD1 H 1 6.838 0.001 . 1 . . . . . 9 F2F HD1 . 50418 1 79 . 1 . 1 9 9 F2F HD2 H 1 7.265 0.003 . 1 . . . . . 9 F2F HD2 . 50418 1 80 . 1 . 1 9 9 F2F HE1 H 1 7.172 0.003 . 1 . . . . . 9 F2F HE1 . 50418 1 81 . 1 . 1 10 10 DNE H H 1 8.2 0.003 . 1 . . . . . 10 DNE H . 50418 1 82 . 1 . 1 10 10 DNE HA H 1 4.259 0.001 . 1 . . . . . 10 DNE HA . 50418 1 83 . 1 . 1 10 10 DNE HB2 H 1 1.493 0.002 . 1 . . . . . 10 DNE HB2 . 50418 1 84 . 1 . 1 10 10 DNE HB3 H 1 1.623 0.004 . 1 . . . . . 10 DNE HB3 . 50418 1 85 . 1 . 1 10 10 DNE HG2 H 1 1.239 0.003 . 2 . . . . . 10 DNE HG2 . 50418 1 86 . 1 . 1 10 10 DNE HG3 H 1 1.202 0.003 . 2 . . . . . 10 DNE HG3 . 50418 1 87 . 1 . 1 10 10 DNE HD2 H 1 1.239 0.014 . 1 . . . . . 10 DNE HD2 . 50418 1 88 . 1 . 1 10 10 DNE HD3 H 1 1.239 0.014 . 1 . . . . . 10 DNE HD3 . 50418 1 89 . 1 . 1 10 10 DNE HE1 H 1 0.827 0.01 . 1 . . . . . 10 DNE HE1 . 50418 1 90 . 1 . 1 10 10 DNE HE2 H 1 0.827 0.01 . 1 . . . . . 10 DNE HE2 . 50418 1 91 . 1 . 1 10 10 DNE HE3 H 1 0.827 0.01 . 1 . . . . . 10 DNE HE3 . 50418 1 92 . 1 . 1 11 11 GLN H H 1 8.058 0.001 . 1 . . . . . 11 GLN H . 50418 1 93 . 1 . 1 11 11 GLN HA H 1 4.111 0.003 . 1 . . . . . 11 GLN HA . 50418 1 94 . 1 . 1 11 11 GLN HB2 H 1 1.719 0.008 . 1 . . . . . 11 GLN HB2 . 50418 1 95 . 1 . 1 11 11 GLN HB3 H 1 1.758 0.005 . 1 . . . . . 11 GLN HB3 . 50418 1 96 . 1 . 1 11 11 GLN HG2 H 1 2.082 0.003 . 2 . . . . . 11 GLN HG2 . 50418 1 97 . 1 . 1 11 11 GLN HG3 H 1 2.111 0.004 . 2 . . . . . 11 GLN HG3 . 50418 1 98 . 1 . 1 11 11 GLN HE21 H 1 7.358 0.002 . 2 . . . . . 11 GLN HE21 . 50418 1 99 . 1 . 1 11 11 GLN HE22 H 1 7.154 0.002 . 2 . . . . . 11 GLN HE22 . 50418 1 stop_ save_