data_50648 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50648 _Entry.Title ; Chemical shift assignment of cyclorasin 9A44d in water ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-12-15 _Entry.Accession_date 2020-12-15 _Entry.Last_release_date 2020-12-15 _Entry.Original_release_date 2020-12-15 _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 9A44d in water 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 50648 2 Misaki Imai . . . . 50648 3 Ichio Shimada . . . 0000-0001-9864-3407 50648 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Cellular and Molecular Biotechnology Research Institute; National Institute of Advanced Industrial Science and Technology' . 50648 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50648 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 92 50648 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 . 50648 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 50415 '9A5 in water' 50648 BMRB 50416 '9A5 in DMSO' 50648 BMRB 50417 '9A54 in water' 50648 BMRB 50418 '9A54 in DMSO' 50648 BMRB 50639 '12A in DMSO' 50648 BMRB 50644 '9A12 in DMSO' 50648 BMRB 50645 '9A44d in DMSO' 50648 BMRB 50646 '12A in water' 50648 BMRB 50647 '9A12 in water' 50648 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50648 _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 . . . . 50648 1 2 Imai Misaki . . . . 50648 1 3 Yuji Tokunaga . . . . 50648 1 4 Miwa Fujisaki . . . . 50648 1 5 Hajime Kamoshida . . . . 50648 1 6 Takeshi Takizawa . . . . 50648 1 7 Hiroyuki Hanzawa . . . . 50648 1 8 Ichio Shimada . . . . 50648 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID Ras 50648 1 'cell permiabilizartion' 50648 1 'cyclic peptide' 50648 1 nmr 50648 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50648 _Assembly.ID 1 _Assembly.Name 'Cyclorasin 9A44d' _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 9A12' 1 $entity_1 . . yes native no no . . . 50648 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 . . . . . . . . . . . . 50648 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50648 _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 ; WXARRRXRXXQ ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details ; Residues 2, 7, 9, and 10 are non-native amino acid; TBG, 4JP, DCB, and DNE, respectively. Residues 3, 7, and 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 no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers . _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' 50648 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 . 50648 1 2 . TBG . 50648 1 3 . DAL . 50648 1 4 . ARG . 50648 1 5 . ARG . 50648 1 6 . ARG . 50648 1 7 . 4JP . 50648 1 8 . ARG . 50648 1 9 . DCB . 50648 1 10 . DNE . 50648 1 11 . GLN . 50648 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 50648 1 . TBG 2 2 50648 1 . DAL 3 3 50648 1 . ARG 4 4 50648 1 . ARG 5 5 50648 1 . ARG 6 6 50648 1 . 4JP 7 7 50648 1 . ARG 8 8 50648 1 . DCB 9 9 50648 1 . DNE 10 10 50648 1 . GLN 11 11 50648 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 50648 _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' . . . . . . . . . . . . . . . . . . . . . . 50648 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 50648 _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' . . . . . . . . . . . . . . . . 50648 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 50648 _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 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _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 no _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 50648 TBG CC(C)(C)[C@@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 50648 TBG CC(C)(C)[C@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.370 50648 TBG CC(C)(C)[CH](N)C(O)=O SMILES CACTVS 3.370 50648 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 50648 TBG NPDBDJFLKKQMCM-SCSAIBSYSA-N InChIKey InChI 1.03 50648 TBG O=C(O)C(N)C(C)(C)C SMILES ACDLabs 12.01 50648 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 50648 TBG 3-methyl-L-valine 'SYSTEMATIC NAME' ACDLabs 12.01 50648 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 N N . . . . 104.520 . 11.795 . 69.954 . -0.112 1.874 0.553 1 . 50648 TBG CA CA CA CA . C . . S 0 . . . 1 N N . . . . 104.342 . 13.242 . 69.852 . 0.045 0.419 0.684 2 . 50648 TBG CB CB CB CB . C . . N 0 . . . 1 N N . . . . 105.698 . 13.968 . 69.662 . -1.078 -0.285 -0.080 3 . 50648 TBG CG1 CG1 CG1 CG1 . C . . N 0 . . . 1 N N . . . . 106.431 . 13.390 . 68.467 . -1.012 0.104 -1.559 4 . 50648 TBG CG2 CG2 CG2 CG2 . C . . N 0 . . . 1 N N . . . . 105.474 . 15.467 . 69.481 . -0.915 -1.801 0.055 5 . 50648 TBG CG3 CG3 CG3 CG3 . C . . N 0 . . . 1 N N . . . . 106.547 . 13.772 . 70.878 . -2.431 0.135 0.498 6 . 50648 TBG C C C C . C . . N 0 . . . 1 N N . . . . 103.350 . 13.572 . 68.728 . 1.377 0.005 0.114 7 . 50648 TBG O O O O . O . . N 0 . . . 1 N N . . . . 103.469 . 13.076 . 67.600 . 1.955 0.730 -0.659 8 . 50648 TBG OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . 102.357 . 14.390 . 69.064 . 1.921 -1.171 0.466 9 . 50648 TBG H H H HN1 . H . . N 0 . . . 1 N N . . . . 103.629 . 11.357 . 70.076 . -0.072 2.157 -0.414 10 . 50648 TBG H2 H2 H2 HN2 . H . . N 0 . . . 1 N Y . . . . 104.949 . 11.452 . 69.118 . -0.969 2.185 0.986 11 . 50648 TBG HA HA HA HA . H . . N 0 . . . 1 N N . . . . 103.920 . 13.612 . 70.798 . -0.003 0.141 1.737 12 . 50648 TBG HG11 HG11 HG11 H11 . H . . N 0 . . . 0 N N . . . . 107.392 . 13.910 . 68.339 . -0.048 -0.196 -1.970 13 . 50648 TBG HG12 HG12 HG12 H12 . H . . N 0 . . . 0 N N . . . . 106.614 . 12.318 . 68.633 . -1.812 -0.398 -2.103 14 . 50648 TBG HG13 HG13 HG13 H13 . H . . N 0 . . . 0 N N . . . . 105.819 . 13.522 . 67.563 . -1.128 1.184 -1.655 15 . 50648 TBG HG21 HG21 HG21 H21 . H . . N 0 . . . 0 N N . . . . 106.443 . 15.970 . 69.347 . -0.962 -2.078 1.108 16 . 50648 TBG HG22 HG22 HG22 H22 . H . . N 0 . . . 0 N N . . . . 104.846 . 15.639 . 68.594 . -1.714 -2.303 -0.489 17 . 50648 TBG HG23 HG23 HG23 H23 . H . . N 0 . . . 0 N N . . . . 104.971 . 15.872 . 70.371 . 0.049 -2.101 -0.357 18 . 50648 TBG HG31 HG31 HG31 H31 . H . . N 0 . . . 0 N N . . . . 107.509 . 14.288 . 70.741 . -2.547 1.215 0.401 19 . 50648 TBG HG32 HG32 HG32 H32 . H . . N 0 . . . 0 N N . . . . 106.030 . 14.186 . 71.756 . -3.231 -0.367 -0.047 20 . 50648 TBG HG33 HG33 HG33 H33 . H . . N 0 . . . 0 N N . . . . 106.726 . 12.697 . 71.031 . -2.478 -0.142 1.551 21 . 50648 TBG HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . 101.784 . 14.517 . 68.317 . 2.777 -1.393 0.074 22 . 50648 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 N N 1 . 50648 TBG 2 . SING N H N N 2 . 50648 TBG 3 . SING N H2 N N 3 . 50648 TBG 4 . SING CA CB N N 4 . 50648 TBG 5 . SING CA C N N 5 . 50648 TBG 6 . SING CA HA N N 6 . 50648 TBG 7 . SING CB CG1 N N 7 . 50648 TBG 8 . SING CB CG2 N N 8 . 50648 TBG 9 . SING CB CG3 N N 9 . 50648 TBG 10 . SING CG1 HG11 N N 10 . 50648 TBG 11 . SING CG1 HG12 N N 11 . 50648 TBG 12 . SING CG1 HG13 N N 12 . 50648 TBG 13 . SING CG2 HG21 N N 13 . 50648 TBG 14 . SING CG2 HG22 N N 14 . 50648 TBG 15 . SING CG2 HG23 N N 15 . 50648 TBG 16 . SING CG3 HG31 N N 16 . 50648 TBG 17 . SING CG3 HG32 N N 17 . 50648 TBG 18 . SING CG3 HG33 N N 18 . 50648 TBG 19 . DOUB C O N N 19 . 50648 TBG 20 . SING C OXT N N 20 . 50648 TBG 21 . SING OXT HXT N N 21 . 50648 TBG stop_ save_ save_chem_comp_DAL _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DAL _Chem_comp.Entry_ID 50648 _Chem_comp.ID DAL _Chem_comp.Provenance PDB _Chem_comp.Name D-ALANINE _Chem_comp.Type 'D-PEPTIDE LINKING' _Chem_comp.BMRB_code DAL _Chem_comp.PDB_code DAL _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code A _Chem_comp.Three_letter_code DAL _Chem_comp.Number_atoms_all 13 _Chem_comp.Number_atoms_nh 6 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1 _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C3 H7 N O2' _Chem_comp.Formula_weight 89.093 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CC(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 50648 DAL C[C@@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 50648 DAL C[C@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 50648 DAL C[CH](N)C(O)=O SMILES CACTVS 3.341 50648 DAL InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1 InChI InChI 1.03 50648 DAL O=C(O)C(N)C SMILES ACDLabs 10.04 50648 DAL QNAYBMKLOCPYGJ-UWTATZPHSA-N InChIKey InChI 1.03 50648 DAL stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2R)-2-aminopropanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 50648 DAL D-alanine 'SYSTEMATIC NAME' ACDLabs 10.04 50648 DAL stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 N N . . . . 17.005 . 31.325 . 27.552 . -1.564 -0.992 0.101 1 . 50648 DAL CA CA CA CA . C . . R 0 . . . 1 N N . . . . 17.495 . 30.650 . 26.346 . -0.724 0.176 0.402 2 . 50648 DAL CB CB CB CB . C . . N 0 . . . 1 N N . . . . 16.859 . 31.287 . 25.124 . -1.205 1.374 -0.420 3 . 50648 DAL C C C C . C . . N 0 . . . 1 N N . . . . 17.165 . 29.151 . 26.377 . 0.709 -0.132 0.051 4 . 50648 DAL O O O O . O . . N 0 . . . 1 N N . . . . 16.244 . 28.758 . 27.139 . 1.001 -1.213 -0.403 5 . 50648 DAL OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . 17.840 . 28.394 . 25.631 . 1.660 0.795 0.243 6 . 50648 DAL H H H H . H . . N 0 . . . 1 N N . . . . 16.893 . 30.656 . 28.287 . -1.281 -1.723 0.736 7 . 50648 DAL H2 H2 H2 HN2 . H . . N 0 . . . 1 N Y . . . . 17.663 . 32.023 . 27.834 . -2.509 -0.741 0.351 8 . 50648 DAL HA HA HA HA . H . . N 0 . . . 1 N N . . . . 18.589 . 30.759 . 26.304 . -0.796 0.411 1.464 9 . 50648 DAL HB1 HB1 HB1 1HB . H . . N 0 . . . 1 N N . . . . 16.705 . 32.361 . 25.308 . -1.133 1.139 -1.481 10 . 50648 DAL HB2 HB2 HB2 2HB . H . . N 0 . . . 1 N N . . . . 17.521 . 31.155 . 24.255 . -2.241 1.597 -0.166 11 . 50648 DAL HB3 HB3 HB3 3HB . H . . N 0 . . . 1 N N . . . . 15.890 . 30.807 . 24.923 . -0.582 2.240 -0.197 12 . 50648 DAL HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . 17.544 . 27.498 . 25.738 . 2.580 0.598 0.018 13 . 50648 DAL stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CA N N 1 . 50648 DAL 2 . SING N H N N 2 . 50648 DAL 3 . SING N H2 N N 3 . 50648 DAL 4 . SING CA CB N N 4 . 50648 DAL 5 . SING CA C N N 5 . 50648 DAL 6 . SING CA HA N N 6 . 50648 DAL 7 . SING CB HB1 N N 7 . 50648 DAL 8 . SING CB HB2 N N 8 . 50648 DAL 9 . SING CB HB3 N N 9 . 50648 DAL 10 . DOUB C O N N 10 . 50648 DAL 11 . SING C OXT N N 11 . 50648 DAL 12 . SING OXT HXT N N 12 . 50648 DAL stop_ save_ save_chem_comp_4JP _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_4JP _Chem_comp.Entry_ID 50648 _Chem_comp.ID 4JP _Chem_comp.Provenance PDB _Chem_comp.Name 1H-pyrrolo[3,2-b]pyridine _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code 4JP _Chem_comp.PDB_code 4JP _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code 4JP _Chem_comp.Number_atoms_all 15 _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/C7H6N2/c1-2-6-7(8-4-1)3-5-9-6/h1-5,9H _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C7 H6 N2' _Chem_comp.Formula_weight 118.136 _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 4JPL _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/C7H6N2/c1-2-6-7(8-4-1)3-5-9-6/h1-5,9H InChI InChI 1.03 50648 4JP XWIYUCRMWCHYJR-UHFFFAOYSA-N InChIKey InChI 1.03 50648 4JP [nH]1ccc2ncccc12 SMILES CACTVS 3.370 50648 4JP [nH]1ccc2ncccc12 SMILES_CANONICAL CACTVS 3.370 50648 4JP c1cc2c(cc[nH]2)nc1 SMILES 'OpenEye OEToolkits' 1.7.6 50648 4JP c1cc2c(cc[nH]2)nc1 SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 50648 4JP n1cccc2c1ccn2 SMILES ACDLabs 12.01 50648 4JP 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 1H-pyrrolo[3,2-b]pyridine 'SYSTEMATIC NAME' ACDLabs 12.01 50648 4JP 1H-pyrrolo[3,2-b]pyridine 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 50648 4JP 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 C01 C01 C01 C01 . C . . N 0 . . . 1 Y N . . . . -15.201 . 2.480 . 4.719 . 2.134 0.679 0.000 1 . 50648 4JP C02 C02 C02 C02 . C . . N 0 . . . 1 Y N . . . . -16.229 . 2.572 . 3.764 . 0.952 1.397 0.000 2 . 50648 4JP C03 C03 C03 C03 . C . . N 0 . . . 1 Y N . . . . -17.529 . 2.940 . 4.193 . -0.248 0.692 -0.000 3 . 50648 4JP C04 C04 C04 C04 . C . . N 0 . . . 1 Y N . . . . -17.783 . 3.147 . 5.546 . -0.212 -0.715 -0.000 4 . 50648 4JP C05 C05 C05 C05 . C . . N 0 . . . 1 Y N . . . . -19.177 . 3.502 . 5.673 . -1.610 -1.151 -0.000 5 . 50648 4JP C06 C06 C06 C06 . C . . N 0 . . . 1 Y N . . . . -19.662 . 3.448 . 4.387 . -2.368 -0.042 0.000 6 . 50648 4JP N07 N07 N07 N07 . N . . N 0 . . . 1 Y N . . . . -18.700 . 3.081 . 3.485 . -1.572 1.068 -0.000 7 . 50648 4JP N08 N08 N08 N08 . N . . N 0 . . . 1 Y N . . . . -16.786 . 3.075 . 6.472 . 0.952 -1.358 0.000 8 . 50648 4JP C09 C09 C09 C09 . C . . N 0 . . . 1 Y N . . . . -15.527 . 2.730 . 6.066 . 2.095 -0.707 0.000 9 . 50648 4JP H1 H1 H1 H1 . H . . N 0 . . . 1 N N . . . . -14.192 . 2.225 . 4.428 . 3.083 1.195 -0.004 10 . 50648 4JP H2 H2 H2 H2 . H . . N 0 . . . 1 N N . . . . -16.032 . 2.366 . 2.722 . 0.960 2.477 0.000 11 . 50648 4JP H3 H3 H3 H3 . H . . N 0 . . . 1 N N . . . . -19.717 . 3.753 . 6.574 . -1.964 -2.171 -0.000 12 . 50648 4JP H4 H4 H4 H4 . H . . N 0 . . . 1 N N . . . . -20.685 . 3.670 . 4.120 . -3.448 -0.030 0.001 13 . 50648 4JP H5 H5 H5 H5 . H . . N 0 . . . 1 N N . . . . -18.824 . 2.942 . 2.502 . -1.892 1.984 0.000 14 . 50648 4JP H6 H6 H6 H6 . H . . N 0 . . . 1 N N . . . . -14.749 . 2.646 . 6.810 . 3.021 -1.263 -0.004 15 . 50648 4JP 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 N07 C03 Y N 1 . 50648 4JP 2 . SING N07 C06 Y N 2 . 50648 4JP 3 . DOUB C02 C03 Y N 3 . 50648 4JP 4 . SING C02 C01 Y N 4 . 50648 4JP 5 . SING C03 C04 Y N 5 . 50648 4JP 6 . DOUB C06 C05 Y N 6 . 50648 4JP 7 . DOUB C01 C09 Y N 7 . 50648 4JP 8 . SING C04 C05 Y N 8 . 50648 4JP 9 . DOUB C04 N08 Y N 9 . 50648 4JP 10 . SING C09 N08 Y N 10 . 50648 4JP 11 . SING C01 H1 N N 11 . 50648 4JP 12 . SING C02 H2 N N 12 . 50648 4JP 13 . SING C05 H3 N N 13 . 50648 4JP 14 . SING C06 H4 N N 14 . 50648 4JP 15 . SING N07 H5 N N 15 . 50648 4JP 16 . SING C09 H6 N N 16 . 50648 4JP stop_ save_ save_chem_comp_DCB _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DCB _Chem_comp.Entry_ID 50648 _Chem_comp.ID DCB _Chem_comp.Provenance PDB _Chem_comp.Name 2,4-DINITROPHENYL-2-DEOXY-2-FLUORO-BETA-D-CELLOBIOSIDE _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code DCB _Chem_comp.PDB_code DCB _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code DCB _Chem_comp.Number_atoms_all 58 _Chem_comp.Number_atoms_nh 35 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C18H23FN2O14/c19-11-13(25)16(35-18-15(27)14(26)12(24)9(4-22)33-18)10(5-23)34-17(11)32-8-2-1-6(20(28)29)3-7(8)21(30)31/h1-3,9-18,22-27H,4-5H2/t9-,10-,11-,12-,13-,14+,15-,16-,17-,18+/m1/s1 ; _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms 2',4'-DINITROPHENYL-2DEOXY-2-FLURO-B-D-CELLOBIOSIDE _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C18 H23 F N2 O14' _Chem_comp.Formula_weight 510.379 _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 4A3H _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/C18H23FN2O14/c19-11-13(25)16(35-18-15(27)14(26)12(24)9(4-22)33-18)10(5-23)34-17(11)32-8-2-1-6(20(28)29)3-7(8)21(30)31/h1-3,9-18,22-27H,4-5H2/t9-,10-,11-,12-,13-,14+,15-,16-,17-,18+/m1/s1 ; InChI InChI 1.03 50648 DCB OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](F)[C@@H](O[C@@H]2CO)Oc3ccc(cc3[N+]([O-])=O)[N+]([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O SMILES_CANONICAL CACTVS 3.341 50648 DCB OC[CH]1O[CH](O[CH]2[CH](O)[CH](F)[CH](O[CH]2CO)Oc3ccc(cc3[N+]([O-])=O)[N+]([O-])=O)[CH](O)[CH](O)[CH]1O SMILES CACTVS 3.341 50648 DCB WFVCNOHOODVBQK-IUBYCILNSA-N InChIKey InChI 1.03 50648 DCB [O-][N+](=O)c3ccc(OC2OC(C(OC1OC(C(O)C(O)C1O)CO)C(O)C2F)CO)c([N+]([O-])=O)c3 SMILES ACDLabs 10.04 50648 DCB c1cc(c(cc1[N+](=O)[O-])[N+](=O)[O-])OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)O)O)O)F SMILES 'OpenEye OEToolkits' 1.5.0 50648 DCB c1cc(c(cc1[N+](=O)[O-])[N+](=O)[O-])O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)F SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 50648 DCB 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,3R,4S,5S,6R)-2-[(2R,3S,4S,5R,6S)-6-(2,4-dinitrophenoxy)-5-fluoro-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol ; 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 50648 DCB '2,4-dinitrophenyl 2-deoxy-2-fluoro-4-O-beta-D-glucopyranosyl-beta-D-glucopyranoside' 'SYSTEMATIC NAME' ACDLabs 10.04 50648 DCB 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 C1A C1A C1A C1A . C . . S 0 . . . 1 N N . . . . 61.651 . 41.491 . 36.136 . 1.346 1.019 0.763 1 . 50648 DCB C2A C2A C2A C2A . C . . R 0 . . . 1 N N . . . . 60.550 . 41.961 . 35.226 . 0.338 2.135 1.046 2 . 50648 DCB C3A C3A C3A C3A . C . . S 0 . . . 1 N N . . . . 60.801 . 43.406 . 34.807 . -0.927 1.523 1.660 3 . 50648 DCB C4A C4A C4A C4A . C . . S 0 . . . 1 N N . . . . 61.351 . 44.064 . 36.095 . -1.429 0.407 0.736 4 . 50648 DCB C5A C5A C5A C5A . C . . R 0 . . . 1 N N . . . . 62.777 . 43.584 . 36.295 . -0.288 -0.578 0.475 5 . 50648 DCB C6A C6A C6A C6A . C . . N 0 . . . 1 N N . . . . 63.429 . 44.052 . 37.598 . -0.789 -1.712 -0.422 6 . 50648 DCB O1A O1A O1A O1A . O . . N 0 . . . 1 N N . . . . 61.061 . 41.278 . 37.364 . 2.540 1.584 0.219 7 . 50648 DCB F2A F2A F2A F2A . F . . N 0 . . . 1 N N . . . . 60.653 . 41.180 . 34.092 . 0.894 3.055 1.941 8 . 50648 DCB O3A O3A O3A O3A . O . . N 0 . . . 1 N N . . . . 59.482 . 43.860 . 34.539 . -1.935 2.527 1.792 9 . 50648 DCB O4A O4A O4A O4A . O . . N 0 . . . 1 N N . . . . 61.425 . 45.468 . 35.815 . -2.518 -0.276 1.360 10 . 50648 DCB O5A O5A O5A O5A . O . . N 0 . . . 1 N N . . . . 62.849 . 42.175 . 36.173 . 0.792 0.093 -0.170 11 . 50648 DCB O6A O6A O6A O6A . O . . N 0 . . . 1 N N . . . . 62.606 . 43.624 . 38.689 . 0.234 -2.700 -0.557 12 . 50648 DCB C1B C1B C1B C1B . C . . S 0 . . . 1 N N . . . . 61.015 . 46.226 . 36.949 . -3.506 -0.488 0.350 13 . 50648 DCB C2B C2B C2B C2B . C . . R 0 . . . 1 N N . . . . 61.368 . 47.677 . 36.567 . -4.577 -1.445 0.880 14 . 50648 DCB C3B C3B C3B C3B . C . . S 0 . . . 1 N N . . . . 60.779 . 48.575 . 37.680 . -5.614 -1.693 -0.220 15 . 50648 DCB C4B C4B C4B C4B . C . . S 0 . . . 1 N N . . . . 59.258 . 48.347 . 37.697 . -6.136 -0.339 -0.715 16 . 50648 DCB C5B C5B C5B C5B . C . . R 0 . . . 1 N N . . . . 58.984 . 46.859 . 38.022 . -4.947 0.533 -1.126 17 . 50648 DCB C6B C6B C6B C6B . C . . N 0 . . . 1 N N . . . . 57.501 . 46.505 . 38.088 . -5.460 1.874 -1.655 18 . 50648 DCB O2B O2B O2B O2B . O . . N 0 . . . 1 N N . . . . 62.785 . 47.753 . 36.504 . -3.968 -2.683 1.255 19 . 50648 DCB O3B O3B O3B O3B . O . . N 0 . . . 1 N N . . . . 60.989 . 49.921 . 37.235 . -6.696 -2.464 0.305 20 . 50648 DCB O4B O4B O4B O4B . O . . N 0 . . . 1 N N . . . . 58.637 . 49.195 . 38.652 . -6.994 -0.539 -1.840 21 . 50648 DCB O5B O5B O5B O5B . O . . N 0 . . . 1 N N . . . . 59.602 . 46.115 . 36.996 . -4.103 0.759 0.001 22 . 50648 DCB O6B O6B O6B O6B . O . . N 0 . . . 1 N N . . . . 56.967 . 46.743 . 36.790 . -4.361 2.643 -2.150 23 . 50648 DCB C1 C1 C1 C1 . C . . N 0 . . . 1 Y N . . . . 61.689 . 40.525 . 38.422 . 3.434 0.569 0.094 24 . 50648 DCB C2 C2 C2 C2 . C . . N 0 . . . 1 Y N . . . . 62.744 . 39.576 . 38.234 . 3.081 -0.718 0.475 25 . 50648 DCB C3 C3 C3 C3 . C . . N 0 . . . 1 Y N . . . . 63.252 . 38.728 . 39.150 . 3.992 -1.749 0.347 26 . 50648 DCB C4 C4 C4 C4 . C . . N 0 . . . 1 Y N . . . . 62.702 . 38.859 . 40.424 . 5.254 -1.499 -0.160 27 . 50648 DCB C5 C5 C5 C5 . C . . N 0 . . . 1 Y N . . . . 61.719 . 39.725 . 40.786 . 5.607 -0.218 -0.541 28 . 50648 DCB C6 C6 C6 C6 . C . . N 0 . . . 1 Y N . . . . 61.238 . 40.565 . 39.792 . 4.698 0.815 -0.420 29 . 50648 DCB N4 N4 N4 N4 . N . . N 1 . . . 1 N N . . . . 63.266 . 37.941 . 41.432 . 6.228 -2.606 -0.296 30 . 50648 DCB N6 N6 N6 N6 . N . . N 1 . . . 1 N N . . . . 60.188 . 41.480 . 40.210 . 5.078 2.187 -0.828 31 . 50648 DCB O41 O41 O41 O41 . O . . N -1 . . . 1 N N . . . . 64.127 . 37.191 . 41.021 . 5.917 -3.735 0.040 32 . 50648 DCB O42 O42 O42 O42 . O . . N 0 . . . 1 N N . . . . 62.831 . 38.041 . 42.542 . 7.340 -2.387 -0.742 33 . 50648 DCB O61 O61 O61 O61 . O . . N -1 . . . 1 N N . . . . 59.625 . 42.281 . 39.475 . 6.192 2.405 -1.270 34 . 50648 DCB O62 O62 O62 O62 . O . . N 0 . . . 1 N N . . . . 59.842 . 41.436 . 41.391 . 4.276 3.097 -0.721 35 . 50648 DCB HC1A HC1A HC1A HC1A . H . . N 0 . . . 0 N N . . . . 62.067 . 40.557 . 35.690 . 1.582 0.500 1.692 36 . 50648 DCB HC2A HC2A HC2A HC2A . H . . N 0 . . . 0 N N . . . . 59.556 . 41.890 . 35.727 . 0.083 2.641 0.115 37 . 50648 DCB HC3A HC3A HC3A HC3A . H . . N 0 . . . 0 N N . . . . 61.489 . 43.594 . 33.950 . -0.693 1.108 2.640 38 . 50648 DCB HC4A HC4A HC4A HC4A . H . . N 0 . . . 0 N N . . . . 60.720 . 43.828 . 36.983 . -1.762 0.838 -0.208 39 . 50648 DCB HC5A HC5A HC5A HC5A . H . . N 0 . . . 0 N N . . . . 63.370 . 44.062 . 35.481 . 0.056 -0.991 1.423 40 . 50648 DCB H6A1 H6A1 H6A1 1H6A . H . . N 0 . . . 0 N N . . . . 64.485 . 43.710 . 37.696 . -1.674 -2.165 0.026 41 . 50648 DCB HCA2 HCA2 HCA2 2HCA . H . . N 0 . . . 0 N N . . . . 63.623 . 45.149 . 37.611 . -1.042 -1.314 -1.404 42 . 50648 DCB HO3A HO3A HO3A HO3A . H . . N 0 . . . 0 N N . . . . 59.638 . 44.760 . 34.278 . -1.577 3.207 2.379 43 . 50648 DCB HO6A HO6A HO6A HO6A . H . . N 0 . . . 0 N N . . . . 63.010 . 43.914 . 39.497 . -0.122 -3.395 -1.128 44 . 50648 DCB HC1B HC1B HC1B HC1B . H . . N 0 . . . 0 N N . . . . 61.473 . 45.909 . 37.915 . -3.035 -0.924 -0.531 45 . 50648 DCB HC2B HC2B HC2B HC2B . H . . N 0 . . . 0 N N . . . . 60.955 . 48.004 . 35.584 . -5.065 -1.001 1.748 46 . 50648 DCB HC3B HC3B HC3B HC3B . H . . N 0 . . . 0 N N . . . . 61.231 . 48.369 . 38.678 . -5.149 -2.231 -1.047 47 . 50648 DCB HC4B HC4B HC4B HC4B . H . . N 0 . . . 0 N N . . . . 58.828 . 48.594 . 36.698 . -6.691 0.152 0.084 48 . 50648 DCB HC5B HC5B HC5B HC5B . H . . N 0 . . . 0 N N . . . . 59.388 . 46.630 . 39.035 . -4.381 0.028 -1.908 49 . 50648 DCB H6B1 H6B1 H6B1 1H6B . H . . N 0 . . . 0 N N . . . . 57.311 . 45.471 . 38.459 . -5.950 2.419 -0.848 50 . 50648 DCB H6B2 H6B2 H6B2 2H6B . H . . N 0 . . . 0 N N . . . . 56.954 . 47.046 . 38.895 . -6.173 1.699 -2.461 51 . 50648 DCB HO2B HO2B HO2B HO2B . H . . N 0 . . . 0 N N . . . . 63.002 . 48.647 . 36.268 . -3.320 -2.479 1.942 52 . 50648 DCB HO3B HO3B HO3B HO3B . H . . N 0 . . . 0 N N . . . . 60.627 . 50.472 . 37.918 . -6.319 -3.299 0.615 53 . 50648 DCB HO4B HO4B HO4B HO4B . H . . N 0 . . . 0 N N . . . . 57.697 . 49.054 . 38.662 . -7.723 -1.099 -1.540 54 . 50648 DCB HO6B HO6B HO6B HO6B . H . . N 0 . . . 0 N N . . . . 56.043 . 46.522 . 36.831 . -4.727 3.478 -2.472 55 . 50648 DCB HC2 HC2 HC2 HC2 . H . . N 0 . . . 1 N N . . . . 63.232 . 39.485 . 37.249 . 2.096 -0.914 0.872 56 . 50648 DCB HC3 HC3 HC3 HC3 . H . . N 0 . . . 1 N N . . . . 64.037 . 38.001 . 38.884 . 3.718 -2.751 0.644 57 . 50648 DCB HC5 HC5 HC5 HC5 . H . . N 0 . . . 1 N N . . . . 61.336 . 39.744 . 41.820 . 6.594 -0.026 -0.936 58 . 50648 DCB 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 C1A C2A N N 1 . 50648 DCB 2 . SING C1A O1A N N 2 . 50648 DCB 3 . SING C1A O5A N N 3 . 50648 DCB 4 . SING C1A HC1A N N 4 . 50648 DCB 5 . SING C2A C3A N N 5 . 50648 DCB 6 . SING C2A F2A N N 6 . 50648 DCB 7 . SING C2A HC2A N N 7 . 50648 DCB 8 . SING C3A C4A N N 8 . 50648 DCB 9 . SING C3A O3A N N 9 . 50648 DCB 10 . SING C3A HC3A N N 10 . 50648 DCB 11 . SING C4A C5A N N 11 . 50648 DCB 12 . SING C4A O4A N N 12 . 50648 DCB 13 . SING C4A HC4A N N 13 . 50648 DCB 14 . SING C5A C6A N N 14 . 50648 DCB 15 . SING C5A O5A N N 15 . 50648 DCB 16 . SING C5A HC5A N N 16 . 50648 DCB 17 . SING C6A O6A N N 17 . 50648 DCB 18 . SING C6A H6A1 N N 18 . 50648 DCB 19 . SING C6A HCA2 N N 19 . 50648 DCB 20 . SING O1A C1 N N 20 . 50648 DCB 21 . SING O3A HO3A N N 21 . 50648 DCB 22 . SING O4A C1B N N 22 . 50648 DCB 23 . SING O6A HO6A N N 23 . 50648 DCB 24 . SING C1B C2B N N 24 . 50648 DCB 25 . SING C1B O5B N N 25 . 50648 DCB 26 . SING C1B HC1B N N 26 . 50648 DCB 27 . SING C2B C3B N N 27 . 50648 DCB 28 . SING C2B O2B N N 28 . 50648 DCB 29 . SING C2B HC2B N N 29 . 50648 DCB 30 . SING C3B C4B N N 30 . 50648 DCB 31 . SING C3B O3B N N 31 . 50648 DCB 32 . SING C3B HC3B N N 32 . 50648 DCB 33 . SING C4B C5B N N 33 . 50648 DCB 34 . SING C4B O4B N N 34 . 50648 DCB 35 . SING C4B HC4B N N 35 . 50648 DCB 36 . SING C5B C6B N N 36 . 50648 DCB 37 . SING C5B O5B N N 37 . 50648 DCB 38 . SING C5B HC5B N N 38 . 50648 DCB 39 . SING C6B O6B N N 39 . 50648 DCB 40 . SING C6B H6B1 N N 40 . 50648 DCB 41 . SING C6B H6B2 N N 41 . 50648 DCB 42 . SING O2B HO2B N N 42 . 50648 DCB 43 . SING O3B HO3B N N 43 . 50648 DCB 44 . SING O4B HO4B N N 44 . 50648 DCB 45 . SING O6B HO6B N N 45 . 50648 DCB 46 . DOUB C1 C2 Y N 46 . 50648 DCB 47 . SING C1 C6 Y N 47 . 50648 DCB 48 . SING C2 C3 Y N 48 . 50648 DCB 49 . SING C2 HC2 N N 49 . 50648 DCB 50 . DOUB C3 C4 Y N 50 . 50648 DCB 51 . SING C3 HC3 N N 51 . 50648 DCB 52 . SING C4 C5 Y N 52 . 50648 DCB 53 . SING C4 N4 N N 53 . 50648 DCB 54 . DOUB C5 C6 Y N 54 . 50648 DCB 55 . SING C5 HC5 N N 55 . 50648 DCB 56 . SING C6 N6 N N 56 . 50648 DCB 57 . SING N4 O41 N N 57 . 50648 DCB 58 . DOUB N4 O42 N N 58 . 50648 DCB 59 . SING N6 O61 N N 59 . 50648 DCB 60 . DOUB N6 O62 N N 60 . 50648 DCB stop_ save_ save_chem_comp_DNE _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DNE _Chem_comp.Entry_ID 50648 _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 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code 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 no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C6 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 50648 DNE CCCC[C@@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 50648 DNE CCCC[C@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 50648 DNE CCCC[CH](N)C(O)=O SMILES CACTVS 3.341 50648 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 50648 DNE LRQKBLKVPFOOQJ-RXMQYKEDSA-N InChIKey InChI 1.03 50648 DNE O=C(O)C(N)CCCC SMILES ACDLabs 10.04 50648 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 50648 DNE D-norleucine 'SYSTEMATIC NAME' ACDLabs 10.04 50648 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 N N . . . . 31.000 . 15.157 . 8.815 . 5.762 -0.342 -3.790 1 . 50648 DNE CA CA CA CA . C . . R 0 . . . 1 N N . . . . 29.604 . 15.535 . 8.503 . 4.612 0.530 -3.782 2 . 50648 DNE C C C C . C . . N 0 . . . 1 N N . . . . 29.194 . 16.876 . 9.135 . 4.583 1.160 -2.403 3 . 50648 DNE O O O O . O . . N 0 . . . 1 N N . . . . 28.071 . 17.330 . 8.925 . 5.573 1.481 -1.758 4 . 50648 DNE CB CB CB CB . C . . N 0 . . . 1 N N . . . . 29.414 . 15.569 . 6.980 . 4.720 1.579 -4.888 5 . 50648 DNE CG CG CG CG . C . . N 0 . . . 1 N N . . . . 29.620 . 14.191 . 6.335 . 3.533 2.546 -4.903 6 . 50648 DNE CD CD CD CD . C . . N 0 . . . 1 N N . . . . 29.498 . 14.247 . 4.806 . 3.659 3.562 -6.039 7 . 50648 DNE CE CE CE CE . C . . N 0 . . . 1 N N . . . . 28.071 . 14.548 . 4.338 . 2.502 4.548 -6.036 8 . 50648 DNE OXT OXT OXT O1 . O . . N 0 . . . 1 N Y . . . . . . . . . . 3.318 1.302 -1.928 9 . 50648 DNE H H H 1HN . H . . N 0 . . . 1 N N . . . . 31.149 . 15.122 . 9.829 . 5.757 -1.149 -4.390 10 . 50648 DNE H2 H2 H2 2HN . H . . N 0 . . . 1 N Y . . . . 31.649 . 15.870 . 8.449 . 6.449 -0.248 -3.062 11 . 50648 DNE HA HA HA HA . H . . N 0 . . . 1 N N . . . . 28.939 . 14.774 . 8.914 . 3.744 -0.121 -3.924 12 . 50648 DNE HB2 HB2 HB2 1HB . H . . N 0 . . . 1 N N . . . . 28.401 . 15.911 . 6.767 . 5.646 2.154 -4.749 13 . 50648 DNE HB3 HB3 HB3 2HB . H . . N 0 . . . 1 N N . . . . 30.121 . 16.278 . 6.551 . 4.803 1.089 -5.866 14 . 50648 DNE HG2 HG2 HG2 1HG . H . . N 0 . . . 1 N N . . . . 30.618 . 13.827 . 6.577 . 2.597 1.988 -5.021 15 . 50648 DNE HG3 HG3 HG3 2HG . H . . N 0 . . . 1 N N . . . . 28.891 . 13.485 . 6.734 . 3.477 3.075 -3.943 16 . 50648 DNE HD2 HD2 HD2 1HD . H . . N 0 . . . 1 N N . . . . 30.172 . 15.007 . 4.410 . 4.602 4.114 -5.943 17 . 50648 DNE HD3 HD3 HD3 2HD . H . . N 0 . . . 1 N N . . . . 29.793 . 13.277 . 4.402 . 3.685 3.041 -7.003 18 . 50648 DNE HE1 HE1 HE1 1HE . H . . N 0 . . . 1 N N . . . . 27.374 . 13.834 . 4.776 . 1.546 4.031 -6.164 19 . 50648 DNE HE2 HE2 HE2 2HE . H . . N 0 . . . 1 N N . . . . 27.781 . 15.560 . 4.620 . 2.613 5.265 -6.855 20 . 50648 DNE HE3 HE3 HE3 3HE . H . . N 0 . . . 1 N N . . . . 28.026 . 14.467 . 3.252 . 2.467 5.108 -5.096 21 . 50648 DNE HO1 HO1 HO1 HO1 . H . . N 0 . . . 1 N N . . . . -0.253 . 0.828 . 0.390 . 3.246 1.681 -1.027 22 . 50648 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 N N 1 . 50648 DNE 2 . SING N H N N 2 . 50648 DNE 3 . SING N H2 N N 3 . 50648 DNE 4 . SING CA C N N 4 . 50648 DNE 5 . SING CA CB N N 5 . 50648 DNE 6 . SING CA HA N N 6 . 50648 DNE 7 . DOUB C O N N 7 . 50648 DNE 8 . SING C OXT N N 8 . 50648 DNE 9 . SING CB CG N N 9 . 50648 DNE 10 . SING CB HB2 N N 10 . 50648 DNE 11 . SING CB HB3 N N 11 . 50648 DNE 12 . SING CG CD N N 12 . 50648 DNE 13 . SING CG HG2 N N 13 . 50648 DNE 14 . SING CG HG3 N N 14 . 50648 DNE 15 . SING CD CE N N 15 . 50648 DNE 16 . SING CD HD2 N N 16 . 50648 DNE 17 . SING CD HD3 N N 17 . 50648 DNE 18 . SING CE HE1 N N 18 . 50648 DNE 19 . SING CE HE2 N N 19 . 50648 DNE 20 . SING CE HE3 N N 20 . 50648 DNE 21 . SING OXT HO1 N N 21 . 50648 DNE stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50648 _Sample.ID 1 _Sample.Name 'Cyclorasin 9A44d in water' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _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 'Cyclorasin 9A44d' 'natural abundance' . . 1 $entity_1 . . 500 . . uM . . . . 50648 1 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 50648 1 3 D2O 'natural abundance' . . . . . . 10 . . % . . . . 50648 1 4 'sodium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 50648 1 5 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 50648 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 50648 _Sample_condition_list.ID 1 _Sample_condition_list.Name water _Sample_condition_list.Details '500 uM peptide was dissolved in 10 mM phosphate buffer (pH 6.8), containing 100 mM NaCl, and supplemented with 10% (v/v) D2O.' loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.1 . M 50648 1 pH 6.8 . pH 50648 1 pressure 1 . atm 50648 1 temperature 283 . K 50648 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50648 _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' . 50648 1 'peak picking' . 50648 1 'structure solution' . 50648 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 50648 _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 . 50648 2 processing . 50648 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 50648 _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 50648 _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 no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50648 1 2 '2D 1H-1H TOCSY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50648 1 3 '2D DQF-COSY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50648 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 50648 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name DDS-283K _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 . . . . . 50648 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 50648 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name cyclorasin-9A44d-water-283K _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' . . . 50648 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 . . 50648 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 8.373 0.001 . 1 . . . . . 1 TRP H . 50648 1 2 . 1 . 1 1 1 TRP HA H 1 4.878 0.001 . 1 . . . . . 1 TRP HA . 50648 1 3 . 1 . 1 1 1 TRP HB2 H 1 3.461 0.004 . 1 . . . . . 1 TRP HB2 . 50648 1 4 . 1 . 1 1 1 TRP HB3 H 1 3.140 0.005 . 1 . . . . . 1 TRP HB3 . 50648 1 5 . 1 . 1 1 1 TRP HD1 H 1 7.148 0.003 . 1 . . . . . 1 TRP HD1 . 50648 1 6 . 1 . 1 1 1 TRP HE1 H 1 10.141 0.002 . 1 . . . . . 1 TRP HE1 . 50648 1 7 . 1 . 1 1 1 TRP HE3 H 1 7.552 0.004 . 1 . . . . . 1 TRP HE3 . 50648 1 8 . 1 . 1 1 1 TRP HZ2 H 1 7.438 0.002 . 1 . . . . . 1 TRP HZ2 . 50648 1 9 . 1 . 1 1 1 TRP HZ3 H 1 7.026 0 . 1 . . . . . 1 TRP HZ3 . 50648 1 10 . 1 . 1 1 1 TRP HH2 H 1 7.170 0 . 1 . . . . . 1 TRP HH2 . 50648 1 11 . 1 . 1 2 2 TBG H H 1 7.879 0.003 . 1 . . . . . 2 TBG H . 50648 1 12 . 1 . 1 2 2 TBG HA H 1 4.165 0.006 . 1 . . . . . 2 TBG HA . 50648 1 13 . 1 . 1 2 2 TBG HG11 H 1 0.983 0.002 . 1 . . . . . 2 TBG HG11 . 50648 1 14 . 1 . 1 2 2 TBG HG12 H 1 0.9832 0.002 . 1 . . . . . 2 TBG HG12 . 50648 1 15 . 1 . 1 2 2 TBG HG13 H 1 0.9832 0.002 . 1 . . . . . 2 TBG HG13 . 50648 1 16 . 1 . 1 2 2 TBG HG21 H 1 0.9832 0.002 . 1 . . . . . 2 TBG HG21 . 50648 1 17 . 1 . 1 2 2 TBG HG22 H 1 0.9832 0.002 . 1 . . . . . 2 TBG HG22 . 50648 1 18 . 1 . 1 2 2 TBG HG23 H 1 0.9832 0.002 . 1 . . . . . 2 TBG HG23 . 50648 1 19 . 1 . 1 2 2 TBG HG31 H 1 0.9832 0.002 . 1 . . . . . 2 TBG HG31 . 50648 1 20 . 1 . 1 2 2 TBG HG32 H 1 0.9832 0.002 . 1 . . . . . 2 TBG HG32 . 50648 1 21 . 1 . 1 2 2 TBG HG33 H 1 0.9832 0.002 . 1 . . . . . 2 TBG HG33 . 50648 1 22 . 1 . 1 3 3 DAL H H 1 8.8682 0.002 . 1 . . . . . 3 DAL H . 50648 1 23 . 1 . 1 3 3 DAL HA H 1 4.3702 0.001 . 1 . . . . . 3 DAL HA . 50648 1 24 . 1 . 1 3 3 DAL HB1 H 1 1.4052 0.004 . 1 . . . . . 3 DAL MB . 50648 1 25 . 1 . 1 3 3 DAL HB2 H 1 1.4052 0.004 . 1 . . . . . 3 DAL MB . 50648 1 26 . 1 . 1 3 3 DAL HB3 H 1 1.4052 0.004 . 1 . . . . . 3 DAL MB . 50648 1 27 . 1 . 1 4 4 ARG H H 1 8.5142 0.001 . 1 . . . . . 4 ARG H . 50648 1 28 . 1 . 1 4 4 ARG HA H 1 4.3032 0.003 . 1 . . . . . 4 ARG HA . 50648 1 29 . 1 . 1 4 4 ARG HB2 H 1 1.8612 0.003 . 1 . . . . . 4 ARG HB2 . 50648 1 30 . 1 . 1 4 4 ARG HB3 H 1 1.9302 0.005 . 1 . . . . . 4 ARG HB3 . 50648 1 31 . 1 . 1 4 4 ARG HG2 H 1 1.6052 0.013 . 2 . . . . . 4 ARG HG2 . 50648 1 32 . 1 . 1 4 4 ARG HG3 H 1 1.6442 0.002 . 2 . . . . . 4 ARG HG3 . 50648 1 33 . 1 . 1 4 4 ARG HD2 H 1 3.1882 0.002 . 1 . . . . . 4 ARG HD2 . 50648 1 34 . 1 . 1 4 4 ARG HD3 H 1 3.1882 0.002 . 1 . . . . . 4 ARG HD3 . 50648 1 35 . 1 . 1 5 5 ARG H H 1 8.3842 0.001 . 1 . . . . . 5 ARG H . 50648 1 36 . 1 . 1 5 5 ARG HA H 1 3.9362 0.004 . 1 . . . . . 5 ARG HA . 50648 1 37 . 1 . 1 5 5 ARG HB2 H 1 1.470 0.003 . 1 . . . . . 5 ARG HB2 . 50648 1 38 . 1 . 1 5 5 ARG HB3 H 1 1.6412 0.002 . 1 . . . . . 5 ARG HB3 . 50648 1 39 . 1 . 1 5 5 ARG HG2 H 1 1.2742 0.003 . 1 . . . . . 5 ARG HG2 . 50648 1 40 . 1 . 1 5 5 ARG HG3 H 1 1.2742 0.003 . 1 . . . . . 5 ARG HG3 . 50648 1 41 . 1 . 1 5 5 ARG HD2 H 1 2.8312 0.002 . 1 . . . . . 5 ARG HD2 . 50648 1 42 . 1 . 1 5 5 ARG HD3 H 1 2.8312 0.002 . 1 . . . . . 5 ARG HD3 . 50648 1 43 . 1 . 1 6 6 ARG H H 1 7.6742 0.002 . 1 . . . . . 6 ARG H . 50648 1 44 . 1 . 1 6 6 ARG HA H 1 3.960 0.001 . 1 . . . . . 6 ARG HA . 50648 1 45 . 1 . 1 6 6 ARG HB2 H 1 1.2912 0.004 . 1 . . . . . 6 ARG HB2 . 50648 1 46 . 1 . 1 6 6 ARG HB3 H 1 1.2022 0.002 . 1 . . . . . 6 ARG HB3 . 50648 1 47 . 1 . 1 6 6 ARG HG2 H 1 0.6132 0.007 . 2 . . . . . 6 ARG HG2 . 50648 1 48 . 1 . 1 6 6 ARG HG3 H 1 0.8172 0.005 . 2 . . . . . 6 ARG HG3 . 50648 1 49 . 1 . 1 6 6 ARG HD2 H 1 2.3352 0.003 . 2 . . . . . 6 ARG HD2 . 50648 1 50 . 1 . 1 6 6 ARG HD3 H 1 2.4902 0.004 . 2 . . . . . 6 ARG HD3 . 50648 1 51 . 1 . 1 7 7 4JP H H 1 8.4302 0.001 . 1 . . . . . 7 4JP H . 50648 1 52 . 1 . 1 7 7 4JP HA H 1 4.8162 0.002 . 1 . . . . . 7 4JP HA . 50648 1 53 . 1 . 1 7 7 4JP HB1 H 1 2.9662 0.004 . 1 . . . . . 7 4JP HB1 . 50648 1 54 . 1 . 1 7 7 4JP HB2 H 1 3.1542 0.004 . 1 . . . . . 7 4JP HB2 . 50648 1 55 . 1 . 1 7 7 4JP HD1 H 1 7.1842 0.002 . 1 . . . . . 7 4JP HD1 . 50648 1 56 . 1 . 1 7 7 4JP HD2 H 1 7.5162 0.001 . 1 . . . . . 7 4JP HD2 . 50648 1 57 . 1 . 1 7 7 4JP HE1 H 1 7.7742 0.004 . 1 . . . . . 7 4JP HE1 . 50648 1 58 . 1 . 1 8 8 ARG H H 1 8.1962 0.003 . 1 . . . . . 8 ARG H . 50648 1 59 . 1 . 1 8 8 ARG HA H 1 4.2222 0.001 . 1 . . . . . 8 ARG HA . 50648 1 60 . 1 . 1 8 8 ARG HB2 H 1 1.5392 0.005 . 1 . . . . . 8 ARG HB2 . 50648 1 61 . 1 . 1 8 8 ARG HB3 H 1 1.6272 0.003 . 1 . . . . . 8 ARG HB3 . 50648 1 62 . 1 . 1 8 8 ARG HG2 H 1 1.066 0.004 . 2 . . . . . 8 ARG HG2 . 50648 1 63 . 1 . 1 8 8 ARG HG3 H 1 1.0942 0.006 . 2 . . . . . 8 ARG HG3 . 50648 1 64 . 1 . 1 8 8 ARG HD2 H 1 2.6712 0.001 . 2 . . . . . 8 ARG HD2 . 50648 1 65 . 1 . 1 8 8 ARG HD3 H 1 2.7522 0.002 . 2 . . . . . 8 ARG HD3 . 50648 1 66 . 1 . 1 9 9 DCB H H 1 8.4932 0.004 . 1 . . . . . 9 Dcb H . 50648 1 67 . 1 . 1 9 9 DCB H1 H 1 7.7742 0.001 . 1 . . . . . 9 Dcb H1 . 50648 1 68 . 1 . 1 9 9 DCB H4 H 1 7.4712 0 . 1 . . . . . 9 Dcb H4 . 50648 1 69 . 1 . 1 9 9 DCB H5 H 1 7.6722 0.004 . 1 . . . . . 9 Dcb H5 . 50648 1 70 . 1 . 1 9 9 DCB HA H 1 4.5592 0.003 . 1 . . . . . 9 Dcb HA . 50648 1 71 . 1 . 1 9 9 DCB HB1 H 1 3.8412 0.003 . 1 . . . . . 9 Dcb HB1 . 50648 1 72 . 1 . 1 9 9 DCB HB2 H 1 3.7792 0.003 . 1 . . . . . 9 Dcb HB2 . 50648 1 73 . 1 . 1 9 9 DCB HNG H 1 8.6612 0.001 . 1 . . . . . 9 Dcb HNG . 50648 1 74 . 1 . 1 10 10 DNE H H 1 8.2942 0.004 . 1 . . . . . 10 DNE H . 50648 1 75 . 1 . 1 10 10 DNE HA H 1 4.1832 0 . 1 . . . . . 10 DNE HA . 50648 1 76 . 1 . 1 10 10 DNE HB2 H 1 1.7422 0.003 . 1 . . . . . 10 DNE HB2 . 50648 1 77 . 1 . 1 10 10 DNE HB3 H 1 1.6392 0.006 . 1 . . . . . 10 DNE HB3 . 50648 1 78 . 1 . 1 10 10 DNE HG2 H 1 1.1632 0.009 . 1 . . . . . 10 DNE HG2 . 50648 1 79 . 1 . 1 10 10 DNE HG3 H 1 1.1632 0.009 . 1 . . . . . 10 DNE HG3 . 50648 1 80 . 1 . 1 10 10 DNE HD2 H 1 1.2142 0.003 . 1 . . . . . 10 DNE HD2 . 50648 1 81 . 1 . 1 10 10 DNE HD3 H 1 1.2142 0.003 . 1 . . . . . 10 DNE HD3 . 50648 1 82 . 1 . 1 10 10 DNE HE1 H 1 0.719 0 . 1 . . . . . 10 DNE HE1 . 50648 1 83 . 1 . 1 10 10 DNE HE2 H 1 0.719 0 . 1 . . . . . 10 DNE HE2 . 50648 1 84 . 1 . 1 10 10 DNE HE3 H 1 0.719 0 . 1 . . . . . 10 DNE HE3 . 50648 1 85 . 1 . 1 11 11 GLN H H 1 8.3762 0.003 . 1 . . . . . 11 GLN H . 50648 1 86 . 1 . 1 11 11 GLN HA H 1 4.3512 0.002 . 1 . . . . . 11 GLN HA . 50648 1 87 . 1 . 1 11 11 GLN HB2 H 1 1.9152 0.003 . 1 . . . . . 11 GLN HB2 . 50648 1 88 . 1 . 1 11 11 GLN HB3 H 1 1.8442 0.006 . 1 . . . . . 11 GLN HB3 . 50648 1 89 . 1 . 1 11 11 GLN HG2 H 1 2.0972 0.004 . 1 . . . . . 11 GLN HG2 . 50648 1 90 . 1 . 1 11 11 GLN HG3 H 1 2.0972 0.004 . 1 . . . . . 11 GLN HG3 . 50648 1 91 . 1 . 1 11 11 GLN HE21 H 1 7.5202 0.002 . 2 . . . . . 11 GLN HE21 . 50648 1 92 . 1 . 1 11 11 GLN HE22 H 1 6.9192 0.001 . 2 . . . . . 11 GLN HE22 . 50648 1 stop_ save_