data_35032 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 35032 _Entry.Title ; Solution NMR ensemble of synthetic xeno peptide P2 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2026-01-30 _Entry.Accession_date 2026-01-30 _Entry.Last_release_date 2026-03-25 _Entry.Original_release_date 2026-03-25 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 S. Brown S. M. . . 35032 2 T. Kalvoda T. . . . 35032 3 R. Krystufek R. . . . 35032 4 J. Kormanik J. M. . . 35032 5 M. Makarov M. . . . 35032 6 V. Verner V. . . . 35032 7 R. Hexnerova R. . . . 35032 8 P. Srb P. . . . 35032 9 E. Andris E. . . . 35032 10 L. Bednarova L. . . . 35032 11 M. Pazderkova M. . . . 35032 12 M. Lepsik M. . . . 35032 13 J. Rezac J. . . . 35032 14 J. Konvalinka J. . . . 35032 15 V. Veverka V. . . . 35032 16 L. Rulisek L. . . . 35032 17 S. Freeland S. . . . 35032 18 K. Hlouchova K. . . . 35032 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'de novo protein' . 35032 'non-canonical amino acids' . 35032 'protein design' . 35032 'synthetic peptide' . 35032 'xeno amino acids' . 35032 'xeno peptides' . 35032 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 35032 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 130 35032 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 . . 2026-04-01 . original BMRB . 35032 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 9U2V 'BMRB Entry Tracking System' 35032 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 35032 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Xeno amino acid alphabets form peptides with familiar secondary structure ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD 0353 _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 S. Brown S. M. . . 35032 1 2 T. Kalvoda T. . . . 35032 1 3 R. Krystufek R. . . . 35032 1 4 J. Kormanik J. M. . . 35032 1 5 M. Makarov M. . . . 35032 1 6 V. Verner V. . . . 35032 1 7 R. Hexnerova R. . . . 35032 1 8 P. Srb P. . . . 35032 1 9 E. Andris E. . . . 35032 1 10 L. Bednarova L. . . . 35032 1 11 M. Pazderkova M. . . . 35032 1 12 M. Lepsik M. . . . 35032 1 13 J. Rezac J. . . . 35032 1 14 J. Konvalinka J. . . . 35032 1 15 V. Veverka V. . . . 35032 1 16 L. Rulisek L. . . . 35032 1 17 S. Freeland S. . . . 35032 1 18 K. Hlouchova K. . . . 35032 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 35032 _Assembly.ID 1 _Assembly.Name 'Synthetic xeno peptide P2' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 unit_1 1 $entity_1 A A yes . . . . . . 35032 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 35032 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; XXGVXEEXEEVGMEGXGLEE XLEEEEX ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer yes _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 27 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3462.100 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . ACE . 35032 1 2 . 7C9 . 35032 1 3 . GLY . 35032 1 4 . NVA . 35032 1 5 . WEH . 35032 1 6 . CGU . 35032 1 7 . CGU . 35032 1 8 . 7C9 . 35032 1 9 . CGU . 35032 1 10 . CGU . 35032 1 11 . NVA . 35032 1 12 . GLY . 35032 1 13 . MSE . 35032 1 14 . CGU . 35032 1 15 . GLY . 35032 1 16 . WEH . 35032 1 17 . GLY . 35032 1 18 . NLE . 35032 1 19 . CGU . 35032 1 20 . CGU . 35032 1 21 . WEH . 35032 1 22 . NLE . 35032 1 23 . CGU . 35032 1 24 . CGU . 35032 1 25 . CGU . 35032 1 26 . A1J0G . 35032 1 27 . A1J16 . 35032 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 . ACE 1 1 35032 1 . 7C9 2 2 35032 1 . GLY 3 3 35032 1 . NVA 4 4 35032 1 . WEH 5 5 35032 1 . CGU 6 6 35032 1 . CGU 7 7 35032 1 . 7C9 8 8 35032 1 . CGU 9 9 35032 1 . CGU 10 10 35032 1 . NVA 11 11 35032 1 . GLY 12 12 35032 1 . MSE 13 13 35032 1 . CGU 14 14 35032 1 . GLY 15 15 35032 1 . WEH 16 16 35032 1 . GLY 17 17 35032 1 . NLE 18 18 35032 1 . CGU 19 19 35032 1 . CGU 20 20 35032 1 . WEH 21 21 35032 1 . NLE 22 22 35032 1 . CGU 23 23 35032 1 . CGU 24 24 35032 1 . CGU 25 25 35032 1 . A1J0G 26 26 35032 1 . A1J16 27 27 35032 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 35032 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 32630 'no natural source' . 'synthetic construct' . . . . . synthetic construct . . . . . . . . . . . . . 35032 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 35032 _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' . . . . . . . . . . . . . . . . 35032 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_7C9 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_7C9 _Chem_comp.Entry_ID 35032 _Chem_comp.ID 7C9 _Chem_comp.Provenance PDB _Chem_comp.Name O-methyl-L-serine _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code 7C9 _Chem_comp.PDB_code 7C9 _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 7C9 _Chem_comp.Number_atoms_all 17 _Chem_comp.Number_atoms_nh 8 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C4H9NO3/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/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 'C4 H9 N O3' _Chem_comp.Formula_weight 119.119 _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 5THO _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 COCC(C(=O)O)N SMILES 'OpenEye OEToolkits' 2.0.6 35032 7C9 COC[C@@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 2.0.6 35032 7C9 COC[C@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.385 35032 7C9 COC[CH](N)C(O)=O SMILES CACTVS 3.385 35032 7C9 InChI=1S/C4H9NO3/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1 InChI InChI 1.03 35032 7C9 KNTFCRCCPLEUQZ-VKHMYHEASA-N InChIKey InChI 1.03 35032 7C9 O(CC(N)C(=O)O)C SMILES ACDLabs 12.01 35032 7C9 stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2~{S})-2-azanyl-3-methoxy-propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 2.0.6 35032 7C9 O-methyl-L-serine 'SYSTEMATIC NAME' ACDLabs 12.01 35032 7C9 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 O20 O20 O20 O1 . O . . N 0 . . . 1 N N . . . . 86.456 . -27.751 . 226.232 . 2.128 0.027 -0.296 1 . 35032 7C9 N03 N03 N03 N1 . N . . N 0 . . . 1 N N . . . . 84.639 . -30.931 . 225.694 . -0.188 1.766 -0.318 2 . 35032 7C9 C04 C04 C04 C8 . C . . S 0 . . . 1 N N . . . . 85.441 . -29.937 . 226.406 . -0.263 0.311 -0.505 3 . 35032 7C9 C05 C05 C05 C9 . C . . N 0 . . . 1 N N . . . . 84.759 . -29.669 . 227.794 . -1.587 -0.194 0.009 4 . 35032 7C9 O18 O18 O18 O3 . O . . N 0 . . . 1 N N . . . . 83.550 . -29.493 . 227.816 . -2.225 0.471 0.790 5 . 35032 7C9 C19 C19 C19 C15 . C . . N 0 . . . 1 N N . . . . 85.546 . -28.622 . 225.579 . 0.874 -0.362 0.268 6 . 35032 7C9 C21 C21 C21 C16 . C . . N 0 . . . 1 N N . . . . 86.267 . -26.387 . 225.913 . 3.262 -0.549 0.356 7 . 35032 7C9 H5 H5 H5 H5 . H . . N 0 . . . 1 N N . . . . 84.583 . -31.767 . 226.239 . -0.270 2.010 0.658 8 . 35032 7C9 H6 H6 H6 H6 . H . . N 0 . . . 1 N N . . . . 86.455 . -30.326 . 226.582 . -0.171 0.075 -1.565 9 . 35032 7C9 H13 H13 H13 H13 . H . . N 0 . . . 1 N N . . . . 84.557 . -28.145 . 225.514 . 0.766 -1.445 0.202 10 . 35032 7C9 H14 H14 H14 H14 . H . . N 0 . . . 1 N N . . . . 85.911 . -28.849 . 224.566 . 0.834 -0.056 1.313 11 . 35032 7C9 H15 H15 H15 H15 . H . . N 0 . . . 1 N N . . . . 87.005 . -25.778 . 226.454 . 3.272 -0.247 1.403 12 . 35032 7C9 H16 H16 H16 H16 . H . . N 0 . . . 1 N N . . . . 86.396 . -26.243 . 224.830 . 3.204 -1.636 0.292 13 . 35032 7C9 H17 H17 H17 H17 . H . . N 0 . . . 1 N N . . . . 85.252 . -26.079 . 226.206 . 4.174 -0.205 -0.131 14 . 35032 7C9 H2 H2 H2 H2 . H . . N 0 . . . 1 N Y . . . . 83.719 . -30.570 . 225.542 . 0.663 2.137 -0.713 15 . 35032 7C9 OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . 85.465 . -29.651 . 229.007 . -2.057 -1.383 -0.401 16 . 35032 7C9 HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . 84.861 . -29.494 . 229.723 . -2.910 -1.664 -0.044 17 . 35032 7C9 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 C19 O20 N N 1 . 35032 7C9 2 . SING C19 C04 N N 2 . 35032 7C9 3 . SING N03 C04 N N 3 . 35032 7C9 4 . SING C21 O20 N N 4 . 35032 7C9 5 . SING C04 C05 N N 5 . 35032 7C9 6 . DOUB C05 O18 N N 6 . 35032 7C9 7 . SING N03 H5 N N 7 . 35032 7C9 8 . SING C04 H6 N N 8 . 35032 7C9 9 . SING C19 H13 N N 9 . 35032 7C9 10 . SING C19 H14 N N 10 . 35032 7C9 11 . SING C21 H15 N N 11 . 35032 7C9 12 . SING C21 H16 N N 12 . 35032 7C9 13 . SING C21 H17 N N 13 . 35032 7C9 14 . SING N03 H2 N N 14 . 35032 7C9 15 . SING C05 OXT N N 15 . 35032 7C9 16 . SING OXT HXT N N 16 . 35032 7C9 stop_ save_ save_chem_comp_A1J0G _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_A1J0G _Chem_comp.Entry_ID 35032 _Chem_comp.ID A1J0G _Chem_comp.Provenance . _Chem_comp.Name 'dimethyl-glutamic acid' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code A1J0G _Chem_comp.Ambiguous_flag . _Chem_comp.Initial_date . _Chem_comp.Modified_date . _Chem_comp.Release_status . _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code . _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _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 . _Chem_comp.Paramagnetic . _Chem_comp.Aromatic . _Chem_comp.Formula 'C7 H13 N O4' _Chem_comp.Formula_weight 175.182 _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 . _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag . _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site . _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_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 . . N . . . . . no . . . . . . . . . . . . . . 18 . 35032 A1J0G C . C . . C . . N . . . . . no . . . . . . . . . . . . . . 19 . 35032 A1J0G CA . CA . . C . . S . . . . . no . . . . . . . . . . . . . . 20 . 35032 A1J0G N . N . . N . . N . . . . . no . . . . . . . . . . . . . . 21 . 35032 A1J0G CB . CB . . C . . N . . . . . no . . . . . . . . . . . . . . 22 . 35032 A1J0G CG1 . CG1 . . C . . N . . . . . no . . . . . . . . . . . . . . 23 . 35032 A1J0G CG2 . CG2 . . C . . N . . . . . no . . . . . . . . . . . . . . 24 . 35032 A1J0G CG3 . CG3 . . C . . N . . . . . no . . . . . . . . . . . . . . 25 . 35032 A1J0G CD . CD . . C . . N . . . . . no . . . . . . . . . . . . . . 26 . 35032 A1J0G OE1 . OE1 . . O . . N . . . . . no . . . . . . . . . . . . . . 27 . 35032 A1J0G OE2 . OE2 . . O . . N . . . . . no . . . . . . . . . . . . . . 28 . 35032 A1J0G HA . HA . . H . . N . . . . . no . . . . . . . . . . . . . . 29 . 35032 A1J0G H . H . . H . . N . . . . . no . . . . . . . . . . . . . . 30 . 35032 A1J0G H2 . H2 . . H . . N . . . . . no . . . . . . . . . . . . . . 31 . 35032 A1J0G HG13 . HG13 . . H . . N . . . . . no . . . . . . . . . . . . . . 32 . 35032 A1J0G HG12 . HG12 . . H . . N . . . . . no . . . . . . . . . . . . . . 33 . 35032 A1J0G HG21 . HG21 . . H . . N . . . . . no . . . . . . . . . . . . . . 34 . 35032 A1J0G HG22 . HG22 . . H . . N . . . . . no . . . . . . . . . . . . . . 35 . 35032 A1J0G HG23 . HG23 . . H . . N . . . . . no . . . . . . . . . . . . . . 36 . 35032 A1J0G HG33 . HG33 . . H . . N . . . . . no . . . . . . . . . . . . . . 37 . 35032 A1J0G HG31 . HG31 . . H . . N . . . . . no . . . . . . . . . . . . . . 38 . 35032 A1J0G HG32 . HG32 . . H . . N . . . . . no . . . . . . . . . . . . . . 39 . 35032 A1J0G H4 . H4 . . H . . N . . . . . no . . . . . . . . . . . . . . 40 . 35032 A1J0G OXT . OXT . . O . . N . . . . . no . . . . . . . . . . . . . . 41 . 35032 A1J0G HXT . HXT . . H . . N . . . . . no . . . . . . . . . . . . . . 42 . 35032 A1J0G 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 C O no N 17 . 35032 A1J0G 2 . SING C CA no N 18 . 35032 A1J0G 3 . SING N CA no N 19 . 35032 A1J0G 4 . SING CA CB no N 20 . 35032 A1J0G 5 . SING CG3 CB no N 21 . 35032 A1J0G 6 . SING CB CG1 no N 22 . 35032 A1J0G 7 . SING CB CG2 no N 23 . 35032 A1J0G 8 . SING CG1 CD no N 24 . 35032 A1J0G 9 . DOUB OE2 CD no N 25 . 35032 A1J0G 10 . SING CD OE1 no N 26 . 35032 A1J0G 11 . SING CA HA no N 27 . 35032 A1J0G 12 . SING N H no N 28 . 35032 A1J0G 13 . SING N H2 no N 29 . 35032 A1J0G 14 . SING CG1 HG13 no N 30 . 35032 A1J0G 15 . SING CG1 HG12 no N 31 . 35032 A1J0G 16 . SING CG2 HG21 no N 32 . 35032 A1J0G 17 . SING CG2 HG22 no N 33 . 35032 A1J0G 18 . SING CG2 HG23 no N 34 . 35032 A1J0G 19 . SING CG3 HG33 no N 35 . 35032 A1J0G 20 . SING CG3 HG31 no N 36 . 35032 A1J0G 21 . SING CG3 HG32 no N 37 . 35032 A1J0G 22 . SING OE1 H4 no N 38 . 35032 A1J0G 23 . SING C OXT no N 39 . 35032 A1J0G 24 . SING OXT HXT no N 40 . 35032 A1J0G stop_ save_ save_chem_comp_A1J16 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_A1J16 _Chem_comp.Entry_ID 35032 _Chem_comp.ID A1J16 _Chem_comp.Provenance . _Chem_comp.Name 2-azanyl-~{N}-methyl-ethanamide _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code A1J16 _Chem_comp.Ambiguous_flag . _Chem_comp.Initial_date . _Chem_comp.Modified_date . _Chem_comp.Release_status . _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code . _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _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 . _Chem_comp.Paramagnetic . _Chem_comp.Aromatic . _Chem_comp.Formula 'C3 H8 N2 O' _Chem_comp.Formula_weight 88.108 _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 . _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag . _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site . _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_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 . . . . . no . . . . . . . . . . . . . . 43 . 35032 A1J16 CA . CA . . C . . N . . . . . no . . . . . . . . . . . . . . 44 . 35032 A1J16 C . C . . C . . N . . . . . no . . . . . . . . . . . . . . 45 . 35032 A1J16 O . O . . O . . N . . . . . no . . . . . . . . . . . . . . 46 . 35032 A1J16 N1 . N1 . . N . . N . . . . . no . . . . . . . . . . . . . . 47 . 35032 A1J16 C1 . C1 . . C . . N . . . . . no . . . . . . . . . . . . . . 48 . 35032 A1J16 H4 . H4 . . H . . N . . . . . no . . . . . . . . . . . . . . 49 . 35032 A1J16 H . H . . H . . N . . . . . no . . . . . . . . . . . . . . 50 . 35032 A1J16 HA2 . HA2 . . H . . N . . . . . no . . . . . . . . . . . . . . 51 . 35032 A1J16 HA3 . HA3 . . H . . N . . . . . no . . . . . . . . . . . . . . 52 . 35032 A1J16 HN1 . HN1 . . H . . N . . . . . no . . . . . . . . . . . . . . 53 . 35032 A1J16 H1 . H1 . . H . . N . . . . . no . . . . . . . . . . . . . . 54 . 35032 A1J16 H3 . H3 . . H . . N . . . . . no . . . . . . . . . . . . . . 55 . 35032 A1J16 H2 . H2 . . H . . N . . . . . no . . . . . . . . . . . . . . 56 . 35032 A1J16 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 41 . 35032 A1J16 2 . SING CA C no N 42 . 35032 A1J16 3 . SING CA N no N 43 . 35032 A1J16 4 . SING C N1 no N 44 . 35032 A1J16 5 . SING N1 C1 no N 45 . 35032 A1J16 6 . SING N H4 no N 46 . 35032 A1J16 7 . SING N H no N 47 . 35032 A1J16 8 . SING CA HA2 no N 48 . 35032 A1J16 9 . SING CA HA3 no N 49 . 35032 A1J16 10 . SING N1 HN1 no N 50 . 35032 A1J16 11 . SING C1 H1 no N 51 . 35032 A1J16 12 . SING C1 H3 no N 52 . 35032 A1J16 13 . SING C1 H2 no N 53 . 35032 A1J16 stop_ save_ save_chem_comp_ACE _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ACE _Chem_comp.Entry_ID 35032 _Chem_comp.ID ACE _Chem_comp.Provenance PDB _Chem_comp.Name 'ACETYL GROUP' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code ACE _Chem_comp.PDB_code ACE _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 ACU _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code ACE _Chem_comp.Number_atoms_all 7 _Chem_comp.Number_atoms_nh 3 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C2H4O/c1-2-3/h2H,1H3 _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 'C2 H4 O' _Chem_comp.Formula_weight 44.053 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _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=O SMILES CACTVS 3.341 35032 ACE CC=O SMILES 'OpenEye OEToolkits' 1.5.0 35032 ACE CC=O SMILES_CANONICAL CACTVS 3.341 35032 ACE CC=O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 35032 ACE IKHGUXGNUITLKF-UHFFFAOYSA-N InChIKey InChI 1.03 35032 ACE InChI=1S/C2H4O/c1-2-3/h2H,1H3 InChI InChI 1.03 35032 ACE O=CC SMILES ACDLabs 10.04 35032 ACE 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 acetaldehyde 'SYSTEMATIC NAME' ACDLabs 10.04 35032 ACE ethanal 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 35032 ACE 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 C C C C . C . . N 0 . . . 1 N N . . . . 0.772 . -10.072 . 6.578 . -0.133 0.453 0.000 1 . 35032 ACE O O O O . O . . N 0 . . . 1 N N . . . . 1.973 . -10.223 . 6.862 . -1.113 -0.252 0.000 2 . 35032 ACE CH3 CH3 CH3 CH3 . C . . N 0 . . . 1 N N . . . . -0.322 . -10.677 . 7.405 . 1.241 -0.167 0.000 3 . 35032 ACE H H H H . H . . N 0 . . . 1 N N . . . . 0.685 . -9.453 . 5.669 . -0.240 1.528 0.000 4 . 35032 ACE H1 H1 H1 1H . H . . N 0 . . . 1 N N . . . . -1.191 . -10.444 . 7.018 . 1.360 -0.785 0.890 5 . 35032 ACE H2 H2 H2 2H . H . . N 0 . . . 1 N N . . . . -0.269 . -10.331 . 8.320 . 1.360 -0.785 -0.890 6 . 35032 ACE H3 H3 H3 3H . H . . N 0 . . . 1 N N . . . . -0.221 . -11.652 . 7.418 . 1.995 0.620 0.000 7 . 35032 ACE 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 C O N N 1 . 35032 ACE 2 . SING C CH3 N N 2 . 35032 ACE 3 . SING C H N N 3 . 35032 ACE 4 . SING CH3 H1 N N 4 . 35032 ACE 5 . SING CH3 H2 N N 5 . 35032 ACE 6 . SING CH3 H3 N N 6 . 35032 ACE stop_ save_ save_chem_comp_CGU _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_CGU _Chem_comp.Entry_ID 35032 _Chem_comp.ID CGU _Chem_comp.Provenance PDB _Chem_comp.Name 'GAMMA-CARBOXY-GLUTAMIC ACID' _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code CGU _Chem_comp.PDB_code CGU _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 E _Chem_comp.Three_letter_code CGU _Chem_comp.Number_atoms_all 22 _Chem_comp.Number_atoms_nh 13 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C6H9NO6/c7-3(6(12)13)1-2(4(8)9)5(10)11/h2-3H,1,7H2,(H,8,9)(H,10,11)(H,12,13)/t3-/m0/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 GLU _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 H9 N O6' _Chem_comp.Formula_weight 191.139 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID C(C(C(=O)O)C(=O)O)C(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 35032 CGU C(C(C(=O)O)C(=O)O)[C@@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 35032 CGU InChI=1S/C6H9NO6/c7-3(6(12)13)1-2(4(8)9)5(10)11/h2-3H,1,7H2,(H,8,9)(H,10,11)(H,12,13)/t3-/m0/s1 InChI InChI 1.03 35032 CGU N[C@@H](CC(C(O)=O)C(O)=O)C(O)=O SMILES_CANONICAL CACTVS 3.341 35032 CGU N[CH](CC(C(O)=O)C(O)=O)C(O)=O SMILES CACTVS 3.341 35032 CGU O=C(O)C(C(=O)O)CC(N)C(=O)O SMILES ACDLabs 10.04 35032 CGU UHBYWPGGCSDKFX-VKHMYHEASA-N InChIKey InChI 1.03 35032 CGU 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 '(3S)-3-aminopropane-1,1,3-tricarboxylic acid' 'SYSTEMATIC NAME' ACDLabs 10.04 35032 CGU '(3S)-3-aminopropane-1,1,3-tricarboxylic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 35032 CGU 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 . . . . 84.153 . 39.598 . 35.110 . -0.340 1.828 1.451 1 . 35032 CGU CA CA CA CA . C . . S 0 . . . 1 N N . . . . 84.103 . 40.544 . 36.215 . -0.320 0.360 1.436 2 . 35032 CGU C C C C . C . . N 0 . . . 1 N N . . . . 85.312 . 41.493 . 36.033 . 0.145 -0.150 2.775 3 . 35032 CGU O O O O . O . . N 0 . . . 1 N N . . . . 85.129 . 42.700 . 35.847 . 0.913 0.506 3.437 4 . 35032 CGU OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . 86.524 . 40.944 . 35.948 . -0.292 -1.334 3.231 5 . 35032 CGU CB CB CB CB . C . . N 0 . . . 1 N N . . . . 84.084 . 39.812 . 37.571 . 0.634 -0.125 0.344 6 . 35032 CGU CG CG CG CG . C . . N 0 . . . 1 N N . . . . 82.904 . 39.995 . 38.557 . 0.161 0.392 -1.015 7 . 35032 CGU CD1 CD1 CD1 CD1 . C . . N 0 . . . 1 N N . . . . 82.437 . 38.657 . 39.146 . 1.102 -0.085 -2.090 8 . 35032 CGU CD2 CD2 CD2 CD2 . C . . N 0 . . . 1 N N . . . . 81.785 . 40.785 . 37.909 . -1.226 -0.125 -1.294 9 . 35032 CGU OE11 OE11 OE11 OE1 . O . . N 0 . . . 0 N N . . . . 81.395 . 38.662 . 39.841 . 2.053 -0.771 -1.799 10 . 35032 CGU OE12 OE12 OE12 OE2 . O . . N 0 . . . 0 N N . . . . 83.104 . 37.615 . 38.942 . 0.883 0.249 -3.371 11 . 35032 CGU OE21 OE21 OE21 OE3 . O . . N 0 . . . 0 N N . . . . 80.951 . 40.183 . 37.202 . -1.779 -0.836 -0.489 12 . 35032 CGU OE22 OE22 OE22 OE4 . O . . N 0 . . . 0 N N . . . . 81.749 . 42.011 . 38.135 . -1.847 0.202 -2.438 13 . 35032 CGU H H H 1HN . H . . N 0 . . . 1 N N . . . . 83.356 . 38.972 . 35.229 . 0.603 2.129 1.641 14 . 35032 CGU HN2 HN2 HN2 2HN . H . . N 0 . . . 1 N Y . . . . 85.044 . 39.107 . 35.037 . -0.556 2.125 0.511 15 . 35032 CGU HA HA HA HA . H . . N 0 . . . 1 N N . . . . 83.162 . 41.143 . 36.211 . -1.324 -0.014 1.233 16 . 35032 CGU HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . 87.266 . 41.526 . 35.836 . 0.006 -1.661 4.091 17 . 35032 CGU HB2 HB2 HB2 1HB . H . . N 0 . . . 1 N N . . . . 84.208 . 38.720 . 37.378 . 1.637 0.249 0.546 18 . 35032 CGU HB3 HB3 HB3 2HB . H . . N 0 . . . 1 N N . . . . 85.028 . 40.057 . 38.110 . 0.649 -1.215 0.332 19 . 35032 CGU HG HG HG HG . H . . N 0 . . . 1 N N . . . . 83.262 . 40.593 . 39.426 . 0.146 1.482 -1.003 20 . 35032 CGU HE12 HE12 HE12 HE2 . H . . N 0 . . . 0 N N . . . . 82.814 . 36.786 . 39.306 . 1.486 -0.057 -4.061 21 . 35032 CGU HE22 HE22 HE22 HE4 . H . . N 0 . . . 0 N N . . . . 81.047 . 42.506 . 37.728 . -2.737 -0.129 -2.618 22 . 35032 CGU 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 . 35032 CGU 2 . SING N H N N 2 . 35032 CGU 3 . SING N HN2 N N 3 . 35032 CGU 4 . SING CA C N N 4 . 35032 CGU 5 . SING CA CB N N 5 . 35032 CGU 6 . SING CA HA N N 6 . 35032 CGU 7 . DOUB C O N N 7 . 35032 CGU 8 . SING C OXT N N 8 . 35032 CGU 9 . SING OXT HXT N N 9 . 35032 CGU 10 . SING CB CG N N 10 . 35032 CGU 11 . SING CB HB2 N N 11 . 35032 CGU 12 . SING CB HB3 N N 12 . 35032 CGU 13 . SING CG CD1 N N 13 . 35032 CGU 14 . SING CG CD2 N N 14 . 35032 CGU 15 . SING CG HG N N 15 . 35032 CGU 16 . DOUB CD1 OE11 N N 16 . 35032 CGU 17 . SING CD1 OE12 N N 17 . 35032 CGU 18 . DOUB CD2 OE21 N N 18 . 35032 CGU 19 . SING CD2 OE22 N N 19 . 35032 CGU 20 . SING OE12 HE12 N N 20 . 35032 CGU 21 . SING OE22 HE22 N N 21 . 35032 CGU stop_ save_ save_chem_comp_MSE _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_MSE _Chem_comp.Entry_ID 35032 _Chem_comp.ID MSE _Chem_comp.Provenance PDB _Chem_comp.Name SELENOMETHIONINE _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code MSE _Chem_comp.PDB_code MSE _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 M _Chem_comp.Three_letter_code MSE _Chem_comp.Number_atoms_all 20 _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/C5H11NO2Se/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/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 MET _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 Se' _Chem_comp.Formula_weight 196.106 _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 C[Se]CCC(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 35032 MSE C[Se]CC[C@@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 35032 MSE C[Se]CC[C@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 35032 MSE C[Se]CC[CH](N)C(O)=O SMILES CACTVS 3.341 35032 MSE InChI=1S/C5H11NO2Se/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI InChI 1.03 35032 MSE O=C(O)C(N)CC[Se]C SMILES ACDLabs 10.04 35032 MSE RJFAYQIBOAGBLC-BYPYZUCNSA-N InChIKey InChI 1.03 35032 MSE 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-4-(methylselanyl)butanoic acid' 'SYSTEMATIC NAME' ACDLabs 10.04 35032 MSE '(2S)-2-amino-4-methylselanyl-butanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 35032 MSE 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 . . . . 11.285 . -7.474 . 19.929 . 1.869 0.121 -1.981 1 . 35032 MSE CA CA CA CA . C . . S 0 . . . 1 N N . . . . 10.307 . -8.472 . 19.503 . 0.520 -0.459 -1.960 2 . 35032 MSE C C C C . C . . N 0 . . . 1 N N . . . . 8.897 . -8.150 . 19.998 . -0.232 -0.028 -3.192 3 . 35032 MSE O O O O . O . . N 0 . . . 1 N N . . . . 8.742 . -7.166 . 20.755 . 0.011 1.037 -3.706 4 . 35032 MSE OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . 7.964 . -8.893 . 19.623 . -1.173 -0.828 -3.717 5 . 35032 MSE CB CB CB CB . C . . N 0 . . . 1 N N . . . . 10.721 . -9.857 . 20.004 . -0.222 0.023 -0.713 6 . 35032 MSE CG CG CG CG . C . . N 0 . . . 1 N N . . . . 12.078 . -10.319 . 19.497 . 0.541 -0.414 0.538 7 . 35032 MSE SE SE SE SE . SE . . N 0 . . . 0 N N . . . . 12.537 . -11.948 . 20.120 . -0.410 0.204 2.135 8 . 35032 MSE CE CE CE CE . C . . N 0 . . . 1 N N . . . . 13.416 . -11.501 . 21.616 . 0.876 -0.552 3.405 9 . 35032 MSE H H H 1HN . H . . N 0 . . . 1 N N . . . . 12.225 . -7.688 . 19.598 . 1.753 1.123 -1.999 10 . 35032 MSE HN2 HN2 HN2 2HN . H . . N 0 . . . 1 N Y . . . . 11.269 . -7.351 . 20.941 . 2.297 -0.105 -1.096 11 . 35032 MSE HA HA HA HA . H . . N 0 . . . 1 N N . . . . 10.286 . -8.458 . 18.388 . 0.593 -1.547 -1.940 12 . 35032 MSE HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . 7.087 . -8.692 . 19.930 . -1.656 -0.551 -4.508 13 . 35032 MSE HB2 HB2 HB2 1HB . H . . N 0 . . . 1 N N . . . . 10.685 . -9.896 . 21.117 . -1.223 -0.408 -0.696 14 . 35032 MSE HB3 HB3 HB3 2HB . H . . N 0 . . . 1 N N . . . . 9.935 . -10.611 . 19.762 . -0.296 1.110 -0.732 15 . 35032 MSE HG2 HG2 HG2 1HG . H . . N 0 . . . 1 N N . . . . 12.119 . -10.290 . 18.383 . 1.542 0.016 0.521 16 . 35032 MSE HG3 HG3 HG3 2HG . H . . N 0 . . . 1 N N . . . . 12.867 . -9.566 . 19.726 . 0.614 -1.501 0.557 17 . 35032 MSE HE1 HE1 HE1 1HE . H . . N 0 . . . 1 N N . . . . 13.699 . -12.508 . 22.001 . 0.554 -0.332 4.423 18 . 35032 MSE HE2 HE2 HE2 2HE . H . . N 0 . . . 1 N N . . . . 14.258 . -10.783 . 21.481 . 0.931 -1.632 3.267 19 . 35032 MSE HE3 HE3 HE3 3HE . H . . N 0 . . . 1 N N . . . . 12.852 . -10.855 . 22.329 . 1.858 -0.113 3.231 20 . 35032 MSE 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 . 35032 MSE 2 . SING N H N N 2 . 35032 MSE 3 . SING N HN2 N N 3 . 35032 MSE 4 . SING CA C N N 4 . 35032 MSE 5 . SING CA CB N N 5 . 35032 MSE 6 . SING CA HA N N 6 . 35032 MSE 7 . DOUB C O N N 7 . 35032 MSE 8 . SING C OXT N N 8 . 35032 MSE 9 . SING OXT HXT N N 9 . 35032 MSE 10 . SING CB CG N N 10 . 35032 MSE 11 . SING CB HB2 N N 11 . 35032 MSE 12 . SING CB HB3 N N 12 . 35032 MSE 13 . SING CG SE N N 13 . 35032 MSE 14 . SING CG HG2 N N 14 . 35032 MSE 15 . SING CG HG3 N N 15 . 35032 MSE 16 . SING SE CE N N 16 . 35032 MSE 17 . SING CE HE1 N N 17 . 35032 MSE 18 . SING CE HE2 N N 18 . 35032 MSE 19 . SING CE HE3 N N 19 . 35032 MSE stop_ save_ save_chem_comp_NLE _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NLE _Chem_comp.Entry_ID 35032 _Chem_comp.ID NLE _Chem_comp.Provenance PDB _Chem_comp.Name NORLEUCINE _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code NLE _Chem_comp.PDB_code NLE _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 NLE _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-/m0/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 LEU _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 . _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 CCCCC(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 35032 NLE CCCC[C@@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 35032 NLE CCCC[C@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 35032 NLE CCCC[CH](N)C(O)=O SMILES CACTVS 3.341 35032 NLE InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1 InChI InChI 1.03 35032 NLE LRQKBLKVPFOOQJ-YFKPBYRVSA-N InChIKey InChI 1.03 35032 NLE O=C(O)C(N)CCCC SMILES ACDLabs 10.04 35032 NLE 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-aminohexanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 35032 NLE L-norleucine 'SYSTEMATIC NAME' ACDLabs 10.04 35032 NLE 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 . . . . 16.557 . 39.518 . 17.898 . 0.720 1.773 0.288 1 . 35032 NLE CA CA CA CA . C . . S 0 . . . 1 N N . . . . 15.812 . 40.611 . 17.285 . 0.763 0.319 0.492 2 . 35032 NLE C C C C . C . . N 0 . . . 1 N N . . . . 16.773 . 41.690 . 16.789 . 2.084 -0.218 0.003 3 . 35032 NLE O O O O . O . . N 0 . . . 1 N N . . . . 16.479 . 42.322 . 15.753 . 2.747 0.426 -0.776 4 . 35032 NLE OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . 17.818 . 41.883 . 17.441 . 2.524 -1.411 0.433 5 . 35032 NLE CB CB CB CB . C . . N 0 . . . 1 N N . . . . 14.816 . 41.205 . 18.283 . -0.375 -0.340 -0.289 6 . 35032 NLE CG CG CG CG . C . . N 0 . . . 1 N N . . . . 13.697 . 40.254 . 18.678 . -1.718 0.110 0.290 7 . 35032 NLE CD CD CD CD . C . . N 0 . . . 1 N N . . . . 12.730 . 40.911 . 19.645 . -2.857 -0.549 -0.491 8 . 35032 NLE CE CE CE CE . C . . N 0 . . . 1 N N . . . . 11.636 . 39.956 . 20.071 . -4.200 -0.099 0.087 9 . 35032 NLE H H H 1HN . H . . N 0 . . . 1 N N . . . . 16.728 . 38.807 . 17.216 . 0.822 2.004 -0.689 10 . 35032 NLE HN2 HN2 HN2 2HN . H . . N 0 . . . 1 N Y . . . . 17.429 . 39.863 . 18.245 . -0.129 2.166 0.666 11 . 35032 NLE HA HA HA HA . H . . N 0 . . . 1 N N . . . . 15.250 . 40.215 . 16.426 . 0.652 0.097 1.553 12 . 35032 NLE HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . 18.329 . 42.568 . 17.026 . 3.377 -1.713 0.092 13 . 35032 NLE HB2 HB2 HB2 1HB . H . . N 0 . . . 1 N N . . . . 15.369 . 41.477 . 19.194 . -0.315 -0.046 -1.337 14 . 35032 NLE HB3 HB3 HB3 2HB . H . . N 0 . . . 1 N N . . . . 14.345 . 42.069 . 17.792 . -0.290 -1.424 -0.211 15 . 35032 NLE HG2 HG2 HG2 1HG . H . . N 0 . . . 1 N N . . . . 13.147 . 39.956 . 17.773 . -1.779 -0.184 1.338 16 . 35032 NLE HG3 HG3 HG3 2HG . H . . N 0 . . . 1 N N . . . . 14.143 . 39.379 . 19.173 . -1.803 1.194 0.211 17 . 35032 NLE HD2 HD2 HD2 1HD . H . . N 0 . . . 1 N N . . . . 13.286 . 41.234 . 20.538 . -2.796 -0.255 -1.539 18 . 35032 NLE HD3 HD3 HD3 2HD . H . . N 0 . . . 1 N N . . . . 12.263 . 41.768 . 19.138 . -2.772 -1.633 -0.413 19 . 35032 NLE HE1 HE1 HE1 1HE . H . . N 0 . . . 1 N N . . . . 11.747 . 39.724 . 21.141 . -4.284 0.985 0.009 20 . 35032 NLE HE2 HE2 HE2 2HE . H . . N 0 . . . 1 N N . . . . 10.655 . 40.422 . 19.897 . -5.011 -0.568 -0.469 21 . 35032 NLE HE3 HE3 HE3 3HE . H . . N 0 . . . 1 N N . . . . 11.711 . 39.028 . 19.485 . -4.260 -0.393 1.135 22 . 35032 NLE 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 . 35032 NLE 2 . SING N H N N 2 . 35032 NLE 3 . SING N HN2 N N 3 . 35032 NLE 4 . SING CA C N N 4 . 35032 NLE 5 . SING CA CB N N 5 . 35032 NLE 6 . SING CA HA N N 6 . 35032 NLE 7 . DOUB C O N N 7 . 35032 NLE 8 . SING C OXT N N 8 . 35032 NLE 9 . SING OXT HXT N N 9 . 35032 NLE 10 . SING CB CG N N 10 . 35032 NLE 11 . SING CB HB2 N N 11 . 35032 NLE 12 . SING CB HB3 N N 12 . 35032 NLE 13 . SING CG CD N N 13 . 35032 NLE 14 . SING CG HG2 N N 14 . 35032 NLE 15 . SING CG HG3 N N 15 . 35032 NLE 16 . SING CD CE N N 16 . 35032 NLE 17 . SING CD HD2 N N 17 . 35032 NLE 18 . SING CD HD3 N N 18 . 35032 NLE 19 . SING CE HE1 N N 19 . 35032 NLE 20 . SING CE HE2 N N 20 . 35032 NLE 21 . SING CE HE3 N N 21 . 35032 NLE stop_ save_ save_chem_comp_NVA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NVA _Chem_comp.Entry_ID 35032 _Chem_comp.ID NVA _Chem_comp.Provenance PDB _Chem_comp.Name NORVALINE _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code NVA _Chem_comp.PDB_code NVA _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 2PI _Chem_comp.One_letter_code V _Chem_comp.Three_letter_code NVA _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/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/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 '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 1B6H _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 CCCC(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 35032 NVA CCC[C@@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 35032 NVA CCC[C@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 35032 NVA CCC[CH](N)C(O)=O SMILES CACTVS 3.341 35032 NVA InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI InChI 1.03 35032 NVA O=C(O)C(N)CCC SMILES ACDLabs 10.04 35032 NVA SNDPXSYFESPGGJ-BYPYZUCNSA-N InChIKey InChI 1.03 35032 NVA 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-aminopentanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 35032 NVA L-norvaline 'SYSTEMATIC NAME' ACDLabs 10.04 35032 NVA 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 . . . . 5.052 . 19.622 . 15.370 . -1.741 0.351 -0.140 1 . 35032 NVA CA CA CA CA . C . . S 0 . . . 1 N N . . . . 3.957 . 20.256 . 16.086 . -0.286 0.521 -0.257 2 . 35032 NVA CB CB CB CB . C . . N 0 . . . 1 N N . . . . 4.313 . 21.718 . 16.419 . 0.406 -0.225 0.884 3 . 35032 NVA CG CG CG CG . C . . N 0 . . . 1 N N . . . . 5.354 . 21.645 . 17.583 . -0.067 0.339 2.225 4 . 35032 NVA CD CD CD CD . C . . N 0 . . . 1 N N . . . . 5.527 . 22.988 . 18.243 . 0.626 -0.406 3.366 5 . 35032 NVA C C C C . C . . N 0 . . . 1 N N . . . . 2.649 . 20.239 . 15.314 . 0.179 -0.035 -1.577 6 . 35032 NVA O O O O . O . . N 0 . . . 1 N N . . . . 2.621 . 20.539 . 14.126 . -0.413 -0.955 -2.088 7 . 35032 NVA OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . 1.578 . 19.885 . 16.021 . 1.254 0.490 -2.185 8 . 35032 NVA H H H 1HN . H . . N 0 . . . 1 N N . . . . 4.816 . 18.654 . 15.149 . -1.993 0.640 0.793 9 . 35032 NVA H2 H2 H2 2HN . H . . N 0 . . . 1 N Y . . . . 5.932 . 19.692 . 15.880 . -1.923 -0.639 -0.196 10 . 35032 NVA HA HA HA HA . H . . N 0 . . . 1 N N . . . . 3.810 . 19.660 . 17.017 . -0.038 1.581 -0.201 11 . 35032 NVA HB2 HB2 HB2 1HB . H . . N 0 . . . 1 N N . . . . 4.667 . 22.303 . 15.538 . 1.485 -0.099 0.798 12 . 35032 NVA HB3 HB3 HB3 2HB . H . . N 0 . . . 1 N N . . . . 3.425 . 22.352 . 16.651 . 0.158 -1.285 0.829 13 . 35032 NVA HG2 HG2 HG2 1HG . H . . N 0 . . . 1 N N . . . . 5.086 . 20.855 . 18.323 . -1.146 0.214 2.311 14 . 35032 NVA HG3 HG3 HG3 2HG . H . . N 0 . . . 1 N N . . . . 6.328 . 21.230 . 17.235 . 0.180 1.399 2.280 15 . 35032 NVA HD1 HD1 HD1 1HD . H . . N 0 . . . 1 N N . . . . 6.269 . 22.935 . 19.073 . 0.288 -0.004 4.321 16 . 35032 NVA HD2 HD2 HD2 2HD . H . . N 0 . . . 1 N N . . . . 5.794 . 23.777 . 17.502 . 0.378 -1.466 3.311 17 . 35032 NVA HD3 HD3 HD3 3HD . H . . N 0 . . . 1 N N . . . . 4.552 . 23.403 . 18.590 . 1.705 -0.281 3.280 18 . 35032 NVA HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . 0.759 . 19.874 . 15.538 . 1.553 0.133 -3.033 19 . 35032 NVA 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 . 35032 NVA 2 . SING N H N N 2 . 35032 NVA 3 . SING N H2 N N 3 . 35032 NVA 4 . SING CA CB N N 4 . 35032 NVA 5 . SING CA C N N 5 . 35032 NVA 6 . SING CA HA N N 6 . 35032 NVA 7 . SING CB CG N N 7 . 35032 NVA 8 . SING CB HB2 N N 8 . 35032 NVA 9 . SING CB HB3 N N 9 . 35032 NVA 10 . SING CG CD N N 10 . 35032 NVA 11 . SING CG HG2 N N 11 . 35032 NVA 12 . SING CG HG3 N N 12 . 35032 NVA 13 . SING CD HD1 N N 13 . 35032 NVA 14 . SING CD HD2 N N 14 . 35032 NVA 15 . SING CD HD3 N N 15 . 35032 NVA 16 . DOUB C O N N 16 . 35032 NVA 17 . SING C OXT N N 17 . 35032 NVA 18 . SING OXT HXT N N 18 . 35032 NVA stop_ save_ save_chem_comp_WEH _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_WEH _Chem_comp.Entry_ID 35032 _Chem_comp.ID WEH _Chem_comp.Provenance . _Chem_comp.Name L-Homoglutamine _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code WEH _Chem_comp.Ambiguous_flag . _Chem_comp.Initial_date . _Chem_comp.Modified_date . _Chem_comp.Release_status . _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code . _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _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~{S})-2,6-bis(azanyl)-6-oxidanylidene-hexanoic acid' _Chem_comp.Formal_charge . _Chem_comp.Paramagnetic . _Chem_comp.Aromatic . _Chem_comp.Formula 'C6 H12 N2 O3' _Chem_comp.Formula_weight 160.171 _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 . _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag . _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site . _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_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 . . . . . no . . . . . . . . . . . . . . 157 . 35032 WEH CA . CA . . C . . R . . . . . no . . . . . . . . . . . . . . 158 . 35032 WEH C . C . . C . . N . . . . . no . . . . . . . . . . . . . . 159 . 35032 WEH O . O . . O . . N . . . . . no . . . . . . . . . . . . . . 160 . 35032 WEH C01 . C01 . . C . . N . . . . . no . . . . . . . . . . . . . . 161 . 35032 WEH C02 . C02 . . C . . N . . . . . no . . . . . . . . . . . . . . 162 . 35032 WEH C08 . C08 . . C . . N . . . . . no . . . . . . . . . . . . . . 163 . 35032 WEH C09 . C09 . . C . . N . . . . . no . . . . . . . . . . . . . . 164 . 35032 WEH O10 . O10 . . O . . N . . . . . no . . . . . . . . . . . . . . 165 . 35032 WEH N11 . N11 . . N . . N . . . . . no . . . . . . . . . . . . . . 166 . 35032 WEH H . H . . H . . N . . . . . no . . . . . . . . . . . . . . 167 . 35032 WEH H2 . H2 . . H . . N . . . . . no . . . . . . . . . . . . . . 168 . 35032 WEH HA . HA . . H . . N . . . . . no . . . . . . . . . . . . . . 169 . 35032 WEH H011 . H011 . . H . . N . . . . . no . . . . . . . . . . . . . . 170 . 35032 WEH H012 . H012 . . H . . N . . . . . no . . . . . . . . . . . . . . 171 . 35032 WEH H022 . H022 . . H . . N . . . . . no . . . . . . . . . . . . . . 172 . 35032 WEH H021 . H021 . . H . . N . . . . . no . . . . . . . . . . . . . . 173 . 35032 WEH H082 . H082 . . H . . N . . . . . no . . . . . . . . . . . . . . 174 . 35032 WEH H081 . H081 . . H . . N . . . . . no . . . . . . . . . . . . . . 175 . 35032 WEH H112 . H112 . . H . . N . . . . . no . . . . . . . . . . . . . . 176 . 35032 WEH H111 . H111 . . H . . N . . . . . no . . . . . . . . . . . . . . 177 . 35032 WEH OXT . OXT . . O . . N . . . . . no . . . . . . . . . . . . . . 178 . 35032 WEH HXT . HXT . . H . . N . . . . . no . . . . . . . . . . . . . . 179 . 35032 WEH 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 CA C02 no N 148 . 35032 WEH 2 . DOUB O C no N 149 . 35032 WEH 3 . SING C CA no N 150 . 35032 WEH 4 . SING N CA no N 151 . 35032 WEH 5 . SING C02 C01 no N 152 . 35032 WEH 6 . SING C08 C01 no N 153 . 35032 WEH 7 . SING C09 C08 no N 154 . 35032 WEH 8 . DOUB O10 C09 no N 155 . 35032 WEH 9 . SING N11 C09 no N 156 . 35032 WEH 10 . SING N H no N 157 . 35032 WEH 11 . SING N H2 no N 158 . 35032 WEH 12 . SING CA HA no N 159 . 35032 WEH 13 . SING C01 H011 no N 160 . 35032 WEH 14 . SING C01 H012 no N 161 . 35032 WEH 15 . SING C02 H022 no N 162 . 35032 WEH 16 . SING C02 H021 no N 163 . 35032 WEH 17 . SING C08 H082 no N 164 . 35032 WEH 18 . SING C08 H081 no N 165 . 35032 WEH 19 . SING N11 H112 no N 166 . 35032 WEH 20 . SING N11 H111 no N 167 . 35032 WEH 21 . SING C OXT no N 168 . 35032 WEH 22 . SING OXT HXT no N 169 . 35032 WEH stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 35032 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.5 mM NA- Synthetic xeno peptide P2, 95% H2O/5% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% 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 'Synthetic xeno peptide P2' 'natural abundance' 1 $assembly 1 $entity_1 . . 1.5 . . mM . . . . 35032 1 2 PBS 'natural abundance' . . . . . . 10 . . mM . . . . 35032 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 35032 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 10 . mM 35032 1 pH 7.4 . pH 35032 1 pressure 1 . atm 35032 1 temperature 298.15 . K 35032 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 35032 _Software.ID 1 _Software.Type . _Software.Name Amber _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . 35032 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 35032 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 35032 _Software.ID 2 _Software.Type . _Software.Name CYANA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 35032 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 35032 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 35032 _Software.ID 3 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Lee, Tonelli, and Markley' . . 35032 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 35032 3 'peak picking' . 35032 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 35032 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details 'Equipped with a triple-resonance (15N / 13C / 1H) cryoprobe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANCE _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 850 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 35032 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker AVANCE . 850 . . . 35032 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 35032 _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 . . . . . . . . . . . . . . . . . 35032 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 35032 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 35032 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 TMS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 35032 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 35032 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H NOESY' . . . 35032 1 2 '2D 1H-1H TOCSY' . . . 35032 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 2 2 7C9 H H 1 8.432 0.00 . . . . . . . 1 7C9 H . 35032 1 2 . 1 . 1 2 2 7C9 HA H 1 4.507 0.00 . . . . . . . 1 7C9 HA . 35032 1 3 . 1 . 1 3 3 GLY H H 1 8.517 0.00 . . . . . . . 2 GLY H . 35032 1 4 . 1 . 1 3 3 GLY HA2 H 1 3.950 0.00 . . . . . . . 2 GLY QA . 35032 1 5 . 1 . 1 3 3 GLY HA3 H 1 3.950 0.00 . . . . . . . 2 GLY QA . 35032 1 6 . 1 . 1 4 4 NVA H H 1 7.940 0.00 . . . . . . . 3 NVA H . 35032 1 7 . 1 . 1 4 4 NVA HA H 1 4.293 0.00 . . . . . . . 3 NVA HA . 35032 1 8 . 1 . 1 4 4 NVA HB2 H 1 1.745 0.00 . . . . . . . 3 NVA HB2 . 35032 1 9 . 1 . 1 4 4 NVA HB3 H 1 1.672 0.00 . . . . . . . 3 NVA HB3 . 35032 1 10 . 1 . 1 5 5 WEH H H 1 8.328 0.00 . . . . . . . 4 WEH H . 35032 1 11 . 1 . 1 5 5 WEH HA H 1 4.283 0.00 . . . . . . . 4 WEH HA . 35032 1 12 . 1 . 1 5 5 WEH HB2 H 1 1.813 0.00 . . . . . . . 4 WEH HB2 . 35032 1 13 . 1 . 1 5 5 WEH HB3 H 1 1.746 0.00 . . . . . . . 4 WEH HB3 . 35032 1 14 . 1 . 1 5 5 WEH HG2 H 1 1.671 0.00 . . . . . . . 4 WEH HG2 . 35032 1 15 . 1 . 1 5 5 WEH HG3 H 1 1.594 0.00 . . . . . . . 4 WEH HG3 . 35032 1 16 . 1 . 1 6 6 CGU H H 1 8.294 0.00 . . . . . . . 5 CGU H . 35032 1 17 . 1 . 1 6 6 CGU HA H 1 4.387 0.00 . . . . . . . 5 CGU HA . 35032 1 18 . 1 . 1 6 6 CGU HB2 H 1 2.376 0.00 . . . . . . . 5 CGU HB2 . 35032 1 19 . 1 . 1 6 6 CGU HB3 H 1 2.221 0.00 . . . . . . . 5 CGU HB3 . 35032 1 20 . 1 . 1 6 6 CGU HG H 1 3.386 0.00 . . . . . . . 5 CGU HG . 35032 1 21 . 1 . 1 7 7 CGU H H 1 8.409 0.00 . . . . . . . 6 CGU H . 35032 1 22 . 1 . 1 7 7 CGU HA H 1 4.406 0.00 . . . . . . . 6 CGU HA . 35032 1 23 . 1 . 1 7 7 CGU HB2 H 1 2.397 0.00 . . . . . . . 6 CGU HB2 . 35032 1 24 . 1 . 1 7 7 CGU HB3 H 1 2.260 0.00 . . . . . . . 6 CGU HB3 . 35032 1 25 . 1 . 1 7 7 CGU HG H 1 3.440 0.00 . . . . . . . 6 CGU HG . 35032 1 26 . 1 . 1 8 8 7C9 H H 1 8.338 0.00 . . . . . . . 7 7C9 H . 35032 1 27 . 1 . 1 8 8 7C9 HA H 1 4.470 0.00 . . . . . . . 7 7C9 HA . 35032 1 28 . 1 . 1 8 8 7C9 HB2 H 1 3.770 0.00 . . . . . . . 7 7C9 HB2 . 35032 1 29 . 1 . 1 8 8 7C9 HB3 H 1 3.711 0.00 . . . . . . . 7 7C9 HB3 . 35032 1 30 . 1 . 1 9 9 CGU H H 1 8.161 0.00 . . . . . . . 8 CGU H . 35032 1 31 . 1 . 1 9 9 CGU HA H 1 4.385 0.00 . . . . . . . 8 CGU HA . 35032 1 32 . 1 . 1 9 9 CGU HG H 1 3.555 0.00 . . . . . . . 8 CGU HG . 35032 1 33 . 1 . 1 10 10 CGU H H 1 8.339 0.00 . . . . . . . 9 CGU H . 35032 1 34 . 1 . 1 10 10 CGU HA H 1 4.385 0.00 . . . . . . . 9 CGU HA . 35032 1 35 . 1 . 1 10 10 CGU HB2 H 1 2.387 0.00 . . . . . . . 9 CGU HB2 . 35032 1 36 . 1 . 1 10 10 CGU HB3 H 1 2.272 0.01 . . . . . . . 9 CGU HB3 . 35032 1 37 . 1 . 1 10 10 CGU HG H 1 3.451 0.00 . . . . . . . 9 CGU HG . 35032 1 38 . 1 . 1 11 11 NVA H H 1 8.111 0.00 . . . . . . . 10 NVA H . 35032 1 39 . 1 . 1 11 11 NVA HA H 1 4.467 0.00 . . . . . . . 10 NVA HA . 35032 1 40 . 1 . 1 11 11 NVA HG2 H 1 1.388 0.00 . . . . . . . 10 NVA HG2 . 35032 1 41 . 1 . 1 11 11 NVA HG3 H 1 1.324 0.00 . . . . . . . 10 NVA HG3 . 35032 1 42 . 1 . 1 12 12 GLY H H 1 8.332 0.00 . . . . . . . 11 GLY H . 35032 1 43 . 1 . 1 13 13 MSE H H 1 8.166 0.00 . . . . . . . 12 MSE H . 35032 1 44 . 1 . 1 13 13 MSE HB2 H 1 2.541 0.00 . . . . . . . 12 MSE QB . 35032 1 45 . 1 . 1 13 13 MSE HB3 H 1 2.541 0.00 . . . . . . . 12 MSE QB . 35032 1 46 . 1 . 1 13 13 MSE HG2 H 1 2.352 0.00 . . . . . . . 12 MSE QG . 35032 1 47 . 1 . 1 13 13 MSE HG3 H 1 2.352 0.00 . . . . . . . 12 MSE QG . 35032 1 48 . 1 . 1 13 13 MSE HE1 H 1 1.122 0.00 . . . . . . . 12 MSE QE . 35032 1 49 . 1 . 1 13 13 MSE HE2 H 1 1.122 0.00 . . . . . . . 12 MSE QE . 35032 1 50 . 1 . 1 13 13 MSE HE3 H 1 1.122 0.00 . . . . . . . 12 MSE QE . 35032 1 51 . 1 . 1 14 14 CGU H H 1 8.145 0.00 . . . . . . . 13 CGU H . 35032 1 52 . 1 . 1 14 14 CGU HA H 1 4.328 0.00 . . . . . . . 13 CGU HA . 35032 1 53 . 1 . 1 14 14 CGU HB2 H 1 2.405 0.00 . . . . . . . 13 CGU HB2 . 35032 1 54 . 1 . 1 14 14 CGU HB3 H 1 2.350 0.00 . . . . . . . 13 CGU HB3 . 35032 1 55 . 1 . 1 14 14 CGU HG H 1 3.551 0.00 . . . . . . . 13 CGU HG . 35032 1 56 . 1 . 1 15 15 GLY H H 1 8.438 0.00 . . . . . . . 14 GLY H . 35032 1 57 . 1 . 1 15 15 GLY HA2 H 1 3.951 0.00 . . . . . . . 14 GLY QA . 35032 1 58 . 1 . 1 15 15 GLY HA3 H 1 3.951 0.00 . . . . . . . 14 GLY QA . 35032 1 59 . 1 . 1 16 16 WEH H H 1 8.158 0.00 . . . . . . . 15 WEH H . 35032 1 60 . 1 . 1 16 16 WEH HA H 1 4.323 0.00 . . . . . . . 15 WEH HA . 35032 1 61 . 1 . 1 16 16 WEH HB2 H 1 1.851 0.00 . . . . . . . 15 WEH HB2 . 35032 1 62 . 1 . 1 16 16 WEH HB3 H 1 1.758 0.00 . . . . . . . 15 WEH HB3 . 35032 1 63 . 1 . 1 16 16 WEH HG2 H 1 1.680 0.00 . . . . . . . 15 WEH HG2 . 35032 1 64 . 1 . 1 16 16 WEH HG3 H 1 1.617 0.00 . . . . . . . 15 WEH HG3 . 35032 1 65 . 1 . 1 16 16 WEH HD2 H 1 2.284 0.00 . . . . . . . 15 WEH QD . 35032 1 66 . 1 . 1 16 16 WEH HD3 H 1 2.284 0.00 . . . . . . . 15 WEH QD . 35032 1 67 . 1 . 1 17 17 GLY H H 1 8.438 0.00 . . . . . . . 16 GLY H . 35032 1 68 . 1 . 1 17 17 GLY HA2 H 1 3.974 0.00 . . . . . . . 16 GLY QA . 35032 1 69 . 1 . 1 17 17 GLY HA3 H 1 3.974 0.00 . . . . . . . 16 GLY QA . 35032 1 70 . 1 . 1 18 18 NLE H H 1 8.058 0.00 . . . . . . . 17 NLE H . 35032 1 71 . 1 . 1 18 18 NLE HA H 1 4.168 0.00 . . . . . . . 17 NLE HA . 35032 1 72 . 1 . 1 18 18 NLE HB2 H 1 1.779 0.00 . . . . . . . 17 NLE HB2 . 35032 1 73 . 1 . 1 18 18 NLE HB3 H 1 1.732 0.00 . . . . . . . 17 NLE HB3 . 35032 1 74 . 1 . 1 18 18 NLE HG2 H 1 1.301 0.00 . . . . . . . 17 NLE QG . 35032 1 75 . 1 . 1 18 18 NLE HG3 H 1 1.301 0.00 . . . . . . . 17 NLE QG . 35032 1 76 . 1 . 1 18 18 NLE HD2 H 1 1.257 0.00 . . . . . . . 17 NLE QD . 35032 1 77 . 1 . 1 18 18 NLE HD3 H 1 1.257 0.00 . . . . . . . 17 NLE QD . 35032 1 78 . 1 . 1 19 19 CGU H H 1 8.422 0.00 . . . . . . . 18 CGU H . 35032 1 79 . 1 . 1 19 19 CGU HA H 1 4.265 0.00 . . . . . . . 18 CGU HA . 35032 1 80 . 1 . 1 19 19 CGU HB2 H 1 2.357 0.00 . . . . . . . 18 CGU HB2 . 35032 1 81 . 1 . 1 19 19 CGU HB3 H 1 2.275 0.00 . . . . . . . 18 CGU HB3 . 35032 1 82 . 1 . 1 20 20 CGU H H 1 8.242 0.00 . . . . . . . 19 CGU H . 35032 1 83 . 1 . 1 20 20 CGU HA H 1 4.272 0.00 . . . . . . . 19 CGU HA . 35032 1 84 . 1 . 1 20 20 CGU HB2 H 1 2.348 0.00 . . . . . . . 19 CGU HB2 . 35032 1 85 . 1 . 1 20 20 CGU HB3 H 1 2.307 0.00 . . . . . . . 19 CGU HB3 . 35032 1 86 . 1 . 1 20 20 CGU HG H 1 3.454 0.00 . . . . . . . 19 CGU HG . 35032 1 87 . 1 . 1 21 21 WEH H H 1 8.120 0.00 . . . . . . . 20 WEH H . 35032 1 88 . 1 . 1 21 21 WEH HA H 1 4.200 0.00 . . . . . . . 20 WEH HA . 35032 1 89 . 1 . 1 21 21 WEH HB2 H 1 1.844 0.00 . . . . . . . 20 WEH HB2 . 35032 1 90 . 1 . 1 21 21 WEH HB3 H 1 1.792 0.00 . . . . . . . 20 WEH HB3 . 35032 1 91 . 1 . 1 21 21 WEH HG2 H 1 1.682 0.00 . . . . . . . 20 WEH HG2 . 35032 1 92 . 1 . 1 21 21 WEH HG3 H 1 1.615 0.00 . . . . . . . 20 WEH HG3 . 35032 1 93 . 1 . 1 21 21 WEH HD2 H 1 2.275 0.00 . . . . . . . 20 WEH QD . 35032 1 94 . 1 . 1 21 21 WEH HD3 H 1 2.275 0.00 . . . . . . . 20 WEH QD . 35032 1 95 . 1 . 1 22 22 NLE H H 1 8.012 0.00 . . . . . . . 21 NLE H . 35032 1 96 . 1 . 1 22 22 NLE HA H 1 4.145 0.00 . . . . . . . 21 NLE HA . 35032 1 97 . 1 . 1 22 22 NLE HB2 H 1 1.803 0.00 . . . . . . . 21 NLE HB2 . 35032 1 98 . 1 . 1 22 22 NLE HB3 H 1 1.774 0.00 . . . . . . . 21 NLE HB3 . 35032 1 99 . 1 . 1 22 22 NLE HG2 H 1 1.276 0.00 . . . . . . . 21 NLE QG . 35032 1 100 . 1 . 1 22 22 NLE HG3 H 1 1.276 0.00 . . . . . . . 21 NLE QG . 35032 1 101 . 1 . 1 22 22 NLE HD2 H 1 1.351 0.00 . . . . . . . 21 NLE QD . 35032 1 102 . 1 . 1 22 22 NLE HD3 H 1 1.351 0.00 . . . . . . . 21 NLE QD . 35032 1 103 . 1 . 1 23 23 CGU H H 1 8.221 0.00 . . . . . . . 22 CGU H . 35032 1 104 . 1 . 1 23 23 CGU HA H 1 4.288 0.00 . . . . . . . 22 CGU HA . 35032 1 105 . 1 . 1 23 23 CGU HB2 H 1 2.374 0.00 . . . . . . . 22 CGU HB2 . 35032 1 106 . 1 . 1 23 23 CGU HB3 H 1 2.319 0.00 . . . . . . . 22 CGU HB3 . 35032 1 107 . 1 . 1 23 23 CGU HG H 1 3.534 0.00 . . . . . . . 22 CGU HG . 35032 1 108 . 1 . 1 24 24 CGU H H 1 8.221 0.00 . . . . . . . 23 CGU H . 35032 1 109 . 1 . 1 24 24 CGU HA H 1 4.389 0.00 . . . . . . . 23 CGU HA . 35032 1 110 . 1 . 1 24 24 CGU HB2 H 1 2.399 0.00 . . . . . . . 23 CGU HB2 . 35032 1 111 . 1 . 1 24 24 CGU HB3 H 1 2.251 0.00 . . . . . . . 23 CGU HB3 . 35032 1 112 . 1 . 1 24 24 CGU HG H 1 3.453 0.00 . . . . . . . 23 CGU HG . 35032 1 113 . 1 . 1 25 25 CGU H H 1 8.433 0.00 . . . . . . . 24 CGU H . 35032 1 114 . 1 . 1 25 25 CGU HA H 1 4.389 0.00 . . . . . . . 24 CGU HA . 35032 1 115 . 1 . 1 25 25 CGU HB2 H 1 2.404 0.00 . . . . . . . 24 CGU HB2 . 35032 1 116 . 1 . 1 25 25 CGU HB3 H 1 2.278 0.00 . . . . . . . 24 CGU HB3 . 35032 1 117 . 1 . 1 25 25 CGU HG H 1 3.453 0.00 . . . . . . . 24 CGU HG . 35032 1 118 . 1 . 1 26 26 A1J0G H H 1 8.113 0.00 . . . . . . . 25 A1J0G H . 35032 1 119 . 1 . 1 26 26 A1J0G HA H 1 4.284 0.10 . . . . . . . 25 A1J0G HA . 35032 1 120 . 1 . 1 26 26 A1J0G HG12 H 1 2.627 0.00 . . . . . . . 25 A1J0G HG12 . 35032 1 121 . 1 . 1 26 26 A1J0G HG13 H 1 2.492 0.00 . . . . . . . 25 A1J0G HG13 . 35032 1 122 . 1 . 1 26 26 A1J0G HG21 H 1 2.147 0.00 . . . . . . . 25 A1J0G QG2 . 35032 1 123 . 1 . 1 26 26 A1J0G HG22 H 1 2.147 0.00 . . . . . . . 25 A1J0G QG2 . 35032 1 124 . 1 . 1 26 26 A1J0G HG23 H 1 2.147 0.00 . . . . . . . 25 A1J0G QG2 . 35032 1 125 . 1 . 1 26 26 A1J0G HG31 H 1 2.091 0.00 . . . . . . . 25 A1J0G QG3 . 35032 1 126 . 1 . 1 26 26 A1J0G HG32 H 1 2.091 0.00 . . . . . . . 25 A1J0G QG3 . 35032 1 127 . 1 . 1 26 26 A1J0G HG33 H 1 2.091 0.00 . . . . . . . 25 A1J0G QG3 . 35032 1 128 . 1 . 1 27 27 A1J16 H H 1 8.355 0.00 . . . . . . . 26 A1J16 H . 35032 1 129 . 1 . 1 27 27 A1J16 HA2 H 1 3.956 0.00 . . . . . . . 26 A1J16 QA . 35032 1 130 . 1 . 1 27 27 A1J16 HA3 H 1 3.956 0.00 . . . . . . . 26 A1J16 QA . 35032 1 stop_ save_