data_25982 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25982 _Entry.Title ; Peptide model of 4-stranded beta-arch. ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2016-03-05 _Entry.Accession_date 2016-03-05 _Entry.Last_release_date 2016-03-08 _Entry.Original_release_date 2016-03-08 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Vanessa Kung . M. . . 25982 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 25982 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID PEPTIDE . 25982 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25982 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 215 25982 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 . . 2017-03-02 . original BMRB . 25982 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2NBL 'BMRB Entry Tracking System' 25982 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25982 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; A designed peptide model of early-stage amyloid structures ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Not known' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _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 Vanessa Kung . . . . 25982 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25982 _Assembly.ID 1 _Assembly.Name 'Peptide model of 4-stranded beta-arch' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _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 entity 1 $entity A . yes native no no . . . 25982 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 25982 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity _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 ; XTEIRVXGVTIRMRXSHXFW VQVXXKEFKHX ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer yes _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 31 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3218.846 _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 0 NH2 . 25982 1 2 1 THR . 25982 1 3 2 GLU . 25982 1 4 3 ILE . 25982 1 5 4 ARG . 25982 1 6 5 VAL . 25982 1 7 6 4FU . 25982 1 8 7 GLY . 25982 1 9 8 VAL . 25982 1 10 9 THR . 25982 1 11 10 ILE . 25982 1 12 11 ARG . 25982 1 13 12 MET . 25982 1 14 13 ARG . 25982 1 15 14 DAL . 25982 1 16 15 SER . 25982 1 17 16 HIS . 25982 1 18 17 DAL . 25982 1 19 18 PHE . 25982 1 20 19 TRP . 25982 1 21 20 VAL . 25982 1 22 21 GLN . 25982 1 23 22 VAL . 25982 1 24 23 DPR . 25982 1 25 24 4G6 . 25982 1 26 25 LYS . 25982 1 27 26 GLU . 25982 1 28 27 PHE . 25982 1 29 28 LYS . 25982 1 30 29 HIS . 25982 1 31 30 ACE . 25982 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 . NH2 1 1 25982 1 . THR 2 2 25982 1 . GLU 3 3 25982 1 . ILE 4 4 25982 1 . ARG 5 5 25982 1 . VAL 6 6 25982 1 . 4FU 7 7 25982 1 . GLY 8 8 25982 1 . VAL 9 9 25982 1 . THR 10 10 25982 1 . ILE 11 11 25982 1 . ARG 12 12 25982 1 . MET 13 13 25982 1 . ARG 14 14 25982 1 . DAL 15 15 25982 1 . SER 16 16 25982 1 . HIS 17 17 25982 1 . DAL 18 18 25982 1 . PHE 19 19 25982 1 . TRP 20 20 25982 1 . VAL 21 21 25982 1 . GLN 22 22 25982 1 . VAL 23 23 25982 1 . DPR 24 24 25982 1 . 4G6 25 25 25982 1 . LYS 26 26 25982 1 . GLU 27 27 25982 1 . PHE 28 28 25982 1 . LYS 29 29 25982 1 . HIS 30 30 25982 1 . ACE 31 31 25982 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 25982 _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 . . 'no natural source' . . . . . . . . . . . . . . . . . . . . . . 25982 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 25982 _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 . 'chemical synthesis' . . . . . . . . . . . . . . . . 25982 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_NH2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NH2 _Chem_comp.Entry_ID 25982 _Chem_comp.ID NH2 _Chem_comp.Provenance PDB _Chem_comp.Name 'AMINO GROUP' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code NH2 _Chem_comp.PDB_code NH2 _Chem_comp.Ambiguous_flag yes _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code NH2 _Chem_comp.Number_atoms_all 3 _Chem_comp.Number_atoms_nh 1 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1/H3N/h1H3 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'H2 N' _Chem_comp.Formula_weight 16.023 _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 'OpenEye OEToolkits' _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 2FLY _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1/H3N/h1H3 InChI InChI 1.02b 25982 NH2 N SMILES ACDLabs 10.04 25982 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 25982 NH2 [NH2] SMILES CACTVS 3.341 25982 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 25982 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 25982 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 25982 NH2 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 ammonia 'SYSTEMATIC NAME' ACDLabs 10.04 25982 NH2 l^{2}-azane 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 25982 NH2 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 no no . . . . 10.091 . 8.978 . -7.810 . 0.000 0.000 0.000 1 . 25982 NH2 HN1 HN1 HN1 1HN . H . . N 0 . . . 1 no no . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 25982 NH2 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 no no . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 25982 NH2 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 HN1 no N 1 . 25982 NH2 2 . SING N HN2 no N 2 . 25982 NH2 stop_ save_ save_chem_comp_4FU _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_4FU _Chem_comp.Entry_ID 25982 _Chem_comp.ID 4FU _Chem_comp.Provenance PDB _Chem_comp.Name '(1R,2S)-cyclohexane-1,2-dicarboxylic acid' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code 4FU _Chem_comp.PDB_code 4FU _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2015-10-24 _Chem_comp.Modified_date 2015-10-24 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code 4FU _Chem_comp.Number_atoms_all 24 _Chem_comp.Number_atoms_nh 12 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C8H12O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h5-6H,1-4H2,(H,9,10)(H,11,12)/t5-,6+ _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C8 H12 O4' _Chem_comp.Formula_weight 172.178 _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 2N4N _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(=O)(O)C1C(CCCC1)C(O)=O SMILES ACDLabs 12.01 25982 4FU C1CCC(C(C1)C(=O)O)C(=O)O SMILES 'OpenEye OEToolkits' 1.7.6 25982 4FU C1CC[C@@H]([C@@H](C1)C(=O)O)C(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 25982 4FU InChI=1S/C8H12O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h5-6H,1-4H2,(H,9,10)(H,11,12)/t5-,6+ InChI InChI 1.03 25982 4FU OC(=O)[C@@H]1CCCC[C@@H]1C(O)=O SMILES_CANONICAL CACTVS 3.385 25982 4FU OC(=O)[CH]1CCCC[CH]1C(O)=O SMILES CACTVS 3.385 25982 4FU QSAWQNUELGIYBC-OLQVQODUSA-N InChIKey InChI 1.03 25982 4FU 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 '(1R,2S)-cyclohexane-1,2-dicarboxylic acid' 'SYSTEMATIC NAME' ACDLabs 12.01 25982 4FU '(1R,2S)-cyclohexane-1,2-dicarboxylic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 25982 4FU 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 C7 C7 C7 C7 . C . . N 0 . . . 1 no no . . . . 13.503 . -7.127 . -7.019 . 0.635 1.296 -0.225 1 . 25982 4FU O7 O7 O7 O7 . O . . N 0 . . . 1 no no . . . . 13.887 . -6.289 . -6.203 . -0.035 1.180 -1.223 2 . 25982 4FU C8 C8 C8 C8 . C . . R 0 . . . 1 no no . . . . 12.009 . -7.403 . -7.192 . 0.490 0.304 0.900 3 . 25982 4FU C9 C9 C9 C9 . C . . N 0 . . . 1 no no . . . . 11.587 . -7.112 . -8.625 . 1.831 -0.390 1.145 4 . 25982 4FU C11 C11 C11 C11 . C . . N 0 . . . 1 no no . . . . 10.095 . -7.359 . -8.781 . 2.267 -1.121 -0.126 5 . 25982 4FU C12 C12 C12 C12 . C . . N 0 . . . 1 no no . . . . 9.320 . -6.482 . -7.811 . 1.213 -2.165 -0.501 6 . 25982 4FU C13 C13 C13 C13 . C . . N 0 . . . 1 no no . . . . 9.740 . -6.810 . -6.387 . -0.128 -1.471 -0.746 7 . 25982 4FU C14 C14 C14 C14 . C . . S 0 . . . 1 no no . . . . 11.227 . -6.543 . -6.212 . -0.564 -0.740 0.526 8 . 25982 4FU C15 C15 C15 C15 . C . . N 0 . . . 1 no no . . . . 11.513 . -5.057 . -6.440 . -1.885 -0.057 0.285 9 . 25982 4FU OAB OAB OAB OAB . O . . N 0 . . . 1 no no . . . . 11.678 . -4.617 . -7.576 . -1.975 1.143 0.400 10 . 25982 4FU O1 O1 O1 O1 . O . . N 0 . . . 1 no yes . . . . 14.191 . -7.645 . -7.588 . 1.513 2.306 -0.120 11 . 25982 4FU H8 H8 H8 H8 . H . . N 0 . . . 1 no no . . . . 11.815 . -8.463 . -6.971 . 0.179 0.825 1.806 12 . 25982 4FU H9 H9 H9 H9 . H . . N 0 . . . 1 no no . . . . 12.140 . -7.771 . -9.310 . 2.582 0.354 1.412 13 . 25982 4FU HAI HAI HAI HAI . H . . N 0 . . . 1 no no . . . . 11.811 . -6.062 . -8.866 . 1.726 -1.107 1.959 14 . 25982 4FU H112 H112 H112 H112 . H . . N 0 . . . 0 no no . . . . 9.792 . -7.120 . -9.811 . 2.372 -0.403 -0.940 15 . 25982 4FU H111 H111 H111 H111 . H . . N 0 . . . 0 no no . . . . 9.877 . -8.416 . -8.571 . 3.222 -1.615 0.048 16 . 25982 4FU HAG HAG HAG HAG . H . . N 0 . . . 1 no no . . . . 9.534 . -5.424 . -8.022 . 1.523 -2.686 -1.406 17 . 25982 4FU H12 H12 H12 H12 . H . . N 0 . . . 1 no no . . . . 8.242 . -6.669 . -7.928 . 1.108 -2.883 0.313 18 . 25982 4FU HAL HAL HAL HAL . H . . N 0 . . . 1 no no . . . . 9.172 . -6.182 . -5.685 . -0.023 -0.754 -1.559 19 . 25982 4FU HAK HAK HAK HAK . H . . N 0 . . . 1 no no . . . . 9.533 . -7.870 . -6.181 . -0.879 -2.215 -1.012 20 . 25982 4FU H14 H14 H14 H14 . H . . N 0 . . . 1 no no . . . . 11.521 . -6.810 . -5.186 . -0.669 -1.458 1.340 21 . 25982 4FU O2 O2 O2 O2 . O . . N 0 . . . 1 no yes . . . . 11.568 . -4.418 . -5.632 . -2.962 -0.780 -0.058 22 . 25982 4FU H1 H1 H1 H1 . H . . N 0 . . . 1 no yes . . . . 15.068 . -7.360 . -7.362 . 1.574 2.915 -0.868 23 . 25982 4FU H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . 11.750 . -3.537 . -5.936 . -3.788 -0.298 -0.203 24 . 25982 4FU 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 C11 C9 no N 1 . 25982 4FU 2 . SING C11 C12 no N 2 . 25982 4FU 3 . SING C9 C8 no N 3 . 25982 4FU 4 . SING C12 C13 no N 4 . 25982 4FU 5 . DOUB OAB C15 no N 5 . 25982 4FU 6 . SING C8 C7 no N 6 . 25982 4FU 7 . SING C8 C14 no N 7 . 25982 4FU 8 . DOUB C7 O7 no N 8 . 25982 4FU 9 . SING C15 C14 no N 9 . 25982 4FU 10 . SING C13 C14 no N 10 . 25982 4FU 11 . SING C7 O1 no N 11 . 25982 4FU 12 . SING C8 H8 no N 12 . 25982 4FU 13 . SING C9 H9 no N 13 . 25982 4FU 14 . SING C9 HAI no N 14 . 25982 4FU 15 . SING C11 H112 no N 15 . 25982 4FU 16 . SING C11 H111 no N 16 . 25982 4FU 17 . SING C12 HAG no N 17 . 25982 4FU 18 . SING C12 H12 no N 18 . 25982 4FU 19 . SING C13 HAL no N 19 . 25982 4FU 20 . SING C13 HAK no N 20 . 25982 4FU 21 . SING C14 H14 no N 21 . 25982 4FU 22 . SING C15 O2 no N 22 . 25982 4FU 23 . SING O1 H1 no N 23 . 25982 4FU 24 . SING O2 H2 no N 24 . 25982 4FU stop_ save_ save_chem_comp_DAL _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DAL _Chem_comp.Entry_ID 25982 _Chem_comp.ID DAL _Chem_comp.Provenance PDB _Chem_comp.Name D-ALANINE _Chem_comp.Type 'D-PEPTIDE LINKING' _Chem_comp.BMRB_code DAL _Chem_comp.PDB_code DAL _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code A _Chem_comp.Three_letter_code DAL _Chem_comp.Number_atoms_all 13 _Chem_comp.Number_atoms_nh 6 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C3 H7 N O2' _Chem_comp.Formula_weight 89.093 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CC(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 25982 DAL C[C@@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 25982 DAL C[C@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 25982 DAL C[CH](N)C(O)=O SMILES CACTVS 3.341 25982 DAL InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1 InChI InChI 1.03 25982 DAL O=C(O)C(N)C SMILES ACDLabs 10.04 25982 DAL QNAYBMKLOCPYGJ-UWTATZPHSA-N InChIKey InChI 1.03 25982 DAL stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2R)-2-aminopropanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 25982 DAL D-alanine 'SYSTEMATIC NAME' ACDLabs 10.04 25982 DAL stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 no no . . . . 17.005 . 31.325 . 27.552 . -1.564 -0.992 0.101 1 . 25982 DAL CA CA CA CA . C . . R 0 . . . 1 no no . . . . 17.495 . 30.650 . 26.346 . -0.724 0.176 0.402 2 . 25982 DAL CB CB CB CB . C . . N 0 . . . 1 no no . . . . 16.859 . 31.287 . 25.124 . -1.205 1.374 -0.420 3 . 25982 DAL C C C C . C . . N 0 . . . 1 no no . . . . 17.165 . 29.151 . 26.377 . 0.709 -0.132 0.051 4 . 25982 DAL O O O O . O . . N 0 . . . 1 no no . . . . 16.244 . 28.758 . 27.139 . 1.001 -1.213 -0.403 5 . 25982 DAL OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 17.840 . 28.394 . 25.631 . 1.660 0.795 0.243 6 . 25982 DAL H H H H . H . . N 0 . . . 1 no no . . . . 16.893 . 30.656 . 28.287 . -1.281 -1.723 0.736 7 . 25982 DAL H2 H2 H2 HN2 . H . . N 0 . . . 1 no yes . . . . 17.663 . 32.023 . 27.834 . -2.509 -0.741 0.351 8 . 25982 DAL HA HA HA HA . H . . N 0 . . . 1 no no . . . . 18.589 . 30.759 . 26.304 . -0.796 0.411 1.464 9 . 25982 DAL HB1 HB1 HB1 1HB . H . . N 0 . . . 1 no no . . . . 16.705 . 32.361 . 25.308 . -1.133 1.139 -1.481 10 . 25982 DAL HB2 HB2 HB2 2HB . H . . N 0 . . . 1 no no . . . . 17.521 . 31.155 . 24.255 . -2.241 1.597 -0.166 11 . 25982 DAL HB3 HB3 HB3 3HB . H . . N 0 . . . 1 no no . . . . 15.890 . 30.807 . 24.923 . -0.582 2.240 -0.197 12 . 25982 DAL HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 17.544 . 27.498 . 25.738 . 2.580 0.598 0.018 13 . 25982 DAL stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CA no N 1 . 25982 DAL 2 . SING N H no N 2 . 25982 DAL 3 . SING N H2 no N 3 . 25982 DAL 4 . SING CA CB no N 4 . 25982 DAL 5 . SING CA C no N 5 . 25982 DAL 6 . SING CA HA no N 6 . 25982 DAL 7 . SING CB HB1 no N 7 . 25982 DAL 8 . SING CB HB2 no N 8 . 25982 DAL 9 . SING CB HB3 no N 9 . 25982 DAL 10 . DOUB C O no N 10 . 25982 DAL 11 . SING C OXT no N 11 . 25982 DAL 12 . SING OXT HXT no N 12 . 25982 DAL stop_ save_ save_chem_comp_DPR _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DPR _Chem_comp.Entry_ID 25982 _Chem_comp.ID DPR _Chem_comp.Provenance PDB _Chem_comp.Name D-PROLINE _Chem_comp.Type 'D-PEPTIDE LINKING' _Chem_comp.BMRB_code DPR _Chem_comp.PDB_code DPR _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code P _Chem_comp.Three_letter_code DPR _Chem_comp.Number_atoms_all 17 _Chem_comp.Number_atoms_nh 8 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C5 H9 N O2' _Chem_comp.Formula_weight 115.130 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag yes _Chem_comp.Ideal_coordinates_details 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 C1CC(NC1)C(=O)O SMILES 'OpenEye OEToolkits' 1.7.0 25982 DPR C1C[C@@H](NC1)C(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 25982 DPR InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1 InChI InChI 1.03 25982 DPR O=C(O)C1NCCC1 SMILES ACDLabs 12.01 25982 DPR OC(=O)[C@H]1CCCN1 SMILES_CANONICAL CACTVS 3.370 25982 DPR OC(=O)[CH]1CCCN1 SMILES CACTVS 3.370 25982 DPR ONIBWKKTOPOVIA-SCSAIBSYSA-N InChIKey InChI 1.03 25982 DPR stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2R)-pyrrolidine-2-carboxylic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.0 25982 DPR D-proline 'SYSTEMATIC NAME' ACDLabs 12.01 25982 DPR stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 no no . . . . -4.206 . 7.451 . -17.843 . 0.814 0.974 0.670 1 . 25982 DPR CA CA CA CA . C . . R 0 . . . 1 no no . . . . -3.893 . 8.671 . -18.566 . -0.014 -0.244 0.598 2 . 25982 DPR CB CB CB CB . C . . N 0 . . . 1 no no . . . . -5.242 . 9.255 . -18.952 . 0.728 -1.247 -0.310 3 . 25982 DPR CG CG CG CG . C . . N 0 . . . 1 no no . . . . -6.239 . 8.113 . -18.840 . 2.199 -0.759 -0.242 4 . 25982 DPR CD CD CD CD . C . . N 0 . . . 1 no no . . . . -5.571 . 6.986 . -18.070 . 2.016 0.777 -0.168 5 . 25982 DPR C C C C . C . . N 0 . . . 1 no no . . . . -2.999 . 8.379 . -19.774 . -1.360 0.086 0.006 6 . 25982 DPR O O O O . O . . N 0 . . . 1 no no . . . . -3.431 . 7.734 . -20.727 . -1.509 1.105 -0.626 7 . 25982 DPR OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . . . . . . . -2.393 -0.753 0.180 8 . 25982 DPR H H H HT1 . H . . N 0 . . . 1 no yes . . . . -3.576 . 6.736 . -18.147 . 0.293 1.784 0.370 9 . 25982 DPR HA HA HA HA . H . . N 0 . . . 1 no no . . . . -3.318 . 9.388 . -17.962 . -0.138 -0.667 1.595 10 . 25982 DPR HB2 HB2 HB2 HB1 . H . . N 0 . . . 1 no no . . . . -5.517 . 10.078 . -18.276 . 0.639 -2.260 0.083 11 . 25982 DPR HB3 HB3 HB3 HB2 . H . . N 0 . . . 1 no no . . . . -5.215 . 9.648 . -19.979 . 0.351 -1.194 -1.331 12 . 25982 DPR HG2 HG2 HG2 HG1 . H . . N 0 . . . 1 no no . . . . -7.140 . 8.451 . -18.307 . 2.695 -1.137 0.653 13 . 25982 DPR HG3 HG3 HG3 HG2 . H . . N 0 . . . 1 no no . . . . -6.527 . 7.765 . -19.843 . 2.747 -1.045 -1.140 14 . 25982 DPR HD2 HD2 HD2 HD1 . H . . N 0 . . . 1 no no . . . . -5.580 . 6.051 . -18.650 . 1.855 1.188 -1.165 15 . 25982 DPR HD3 HD3 HD3 HD2 . H . . N 0 . . . 1 no no . . . . -6.088 . 6.796 . -17.118 . 2.885 1.241 0.299 16 . 25982 DPR HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . . . . . . . -3.237 -0.500 -0.219 17 . 25982 DPR stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CA no N 1 . 25982 DPR 2 . SING N CD no N 2 . 25982 DPR 3 . SING N H no N 3 . 25982 DPR 4 . SING CA CB no N 4 . 25982 DPR 5 . SING CA C no N 5 . 25982 DPR 6 . SING CA HA no N 6 . 25982 DPR 7 . SING CB CG no N 7 . 25982 DPR 8 . SING CB HB2 no N 8 . 25982 DPR 9 . SING CB HB3 no N 9 . 25982 DPR 10 . SING CG CD no N 10 . 25982 DPR 11 . SING CG HG2 no N 11 . 25982 DPR 12 . SING CG HG3 no N 12 . 25982 DPR 13 . SING CD HD2 no N 13 . 25982 DPR 14 . SING CD HD3 no N 14 . 25982 DPR 15 . DOUB C O no N 15 . 25982 DPR 16 . SING C OXT no N 16 . 25982 DPR 17 . SING OXT HXT no N 17 . 25982 DPR stop_ save_ save_chem_comp_4G6 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_4G6 _Chem_comp.Entry_ID 25982 _Chem_comp.ID 4G6 _Chem_comp.Provenance PDB _Chem_comp.Name 2-methylpropane-1,2-diamine _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code 4G6 _Chem_comp.PDB_code 4G6 _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2015-10-24 _Chem_comp.Modified_date 2015-10-24 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code 4G6 _Chem_comp.Number_atoms_all 18 _Chem_comp.Number_atoms_nh 6 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C4H12N2/c1-4(2,6)3-5/h3,5-6H2,1-2H3 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C4 H12 N2' _Chem_comp.Formula_weight 88.151 _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 2N4N _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CC(C)(CN)N SMILES 'OpenEye OEToolkits' 1.7.6 25982 4G6 CC(C)(CN)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 25982 4G6 CC(C)(N)CN SMILES ACDLabs 12.01 25982 4G6 CC(C)(N)CN SMILES CACTVS 3.385 25982 4G6 CC(C)(N)CN SMILES_CANONICAL CACTVS 3.385 25982 4G6 InChI=1S/C4H12N2/c1-4(2,6)3-5/h3,5-6H2,1-2H3 InChI InChI 1.03 25982 4G6 OPCJOXGBLDJWRM-UHFFFAOYSA-N InChIKey InChI 1.03 25982 4G6 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-methylpropane-1,2-diamine 'SYSTEMATIC NAME' ACDLabs 12.01 25982 4G6 2-methylpropane-1,2-diamine 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 25982 4G6 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 CAA CAA CAA CAA . C . . N 0 . . . 1 no no . . . . 31.302 . 8.361 . 4.609 . -0.424 1.533 0.034 1 . 25982 4G6 CAF CAF CAF CAF . C . . N 0 . . . 1 no no . . . . 30.522 . 7.293 . 3.840 . -0.439 0.004 -0.005 2 . 25982 4G6 CAB CAB CAB CAB . C . . N 0 . . . 1 no no . . . . 29.440 . 6.715 . 4.754 . -1.691 -0.512 0.707 3 . 25982 4G6 NAD NAD NAD NAD . N . . N 0 . . . 1 no no . . . . 31.435 . 6.244 . 3.358 . -0.449 -0.450 -1.403 4 . 25982 4G6 CAE CAE CAE CAE . C . . N 0 . . . 1 no no . . . . 29.827 . 7.957 . 2.650 . 0.807 -0.537 0.698 5 . 25982 4G6 NAC NAC NAC NAC . N . . N 0 . . . 1 no no . . . . 29.283 . 6.937 . 1.742 . 2.009 -0.042 0.014 6 . 25982 4G6 HAC HAC HAC HAC . H . . N 0 . . . 1 no no . . . . 31.808 . 7.898 . 5.469 . -0.416 1.870 1.071 7 . 25982 4G6 HAB HAB HAB HAB . H . . N 0 . . . 1 no no . . . . 32.051 . 8.817 . 3.945 . 0.468 1.901 -0.474 8 . 25982 4G6 HAA HAA HAA HAA . H . . N 0 . . . 1 no no . . . . 30.608 . 9.136 . 4.966 . -1.311 1.919 -0.467 9 . 25982 4G6 HAF HAF HAF HAF . H . . N 0 . . . 1 no no . . . . 29.912 . 6.230 . 5.621 . -2.579 -0.126 0.206 10 . 25982 4G6 HAD HAD HAD HAD . H . . N 0 . . . 1 no no . . . . 28.782 . 7.525 . 5.101 . -1.702 -1.601 0.679 11 . 25982 4G6 HAE HAE HAE HAE . H . . N 0 . . . 1 no no . . . . 28.847 . 5.974 . 4.197 . -1.684 -0.175 1.744 12 . 25982 4G6 HAL HAL HAL HAL . H . . N 0 . . . 1 no no . . . . 31.888 . 5.812 . 4.138 . 0.334 -0.069 -1.912 13 . 25982 4G6 H1 H1 H1 H1 . H . . N 0 . . . 1 no no . . . . 30.915 . 5.556 . 2.852 . -0.459 -1.457 -1.456 14 . 25982 4G6 HAH HAH HAH HAH . H . . N 0 . . . 1 no no . . . . 30.554 . 8.577 . 2.105 . 0.815 -0.200 1.734 15 . 25982 4G6 HAG HAG HAG HAG . H . . N 0 . . . 1 no no . . . . 29.006 . 8.591 . 3.017 . 0.796 -1.627 0.670 16 . 25982 4G6 HAI HAI HAI HAI . H . . N 0 . . . 1 no no . . . . 28.832 . 7.384 . 0.970 . 2.011 0.966 -0.031 17 . 25982 4G6 H3 H3 H3 H3 . H . . N 0 . . . 1 no no . . . . 30.027 . 6.360 . 1.405 . 2.847 -0.386 0.460 18 . 25982 4G6 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 NAC CAE no N 1 . 25982 4G6 2 . SING CAE CAF no N 2 . 25982 4G6 3 . SING NAD CAF no N 3 . 25982 4G6 4 . SING CAF CAA no N 4 . 25982 4G6 5 . SING CAF CAB no N 5 . 25982 4G6 6 . SING CAA HAC no N 6 . 25982 4G6 7 . SING CAA HAB no N 7 . 25982 4G6 8 . SING CAA HAA no N 8 . 25982 4G6 9 . SING CAB HAF no N 9 . 25982 4G6 10 . SING CAB HAD no N 10 . 25982 4G6 11 . SING CAB HAE no N 11 . 25982 4G6 12 . SING NAD HAL no N 12 . 25982 4G6 13 . SING NAD H1 no N 13 . 25982 4G6 14 . SING CAE HAH no N 14 . 25982 4G6 15 . SING CAE HAG no N 15 . 25982 4G6 16 . SING NAC HAI no N 16 . 25982 4G6 17 . SING NAC H3 no N 17 . 25982 4G6 stop_ save_ save_chem_comp_ACE _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ACE _Chem_comp.Entry_ID 25982 _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 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _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.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C2H4O/c1-2-3/h2H,1H3 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula '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 25982 ACE CC=O SMILES 'OpenEye OEToolkits' 1.5.0 25982 ACE CC=O SMILES_CANONICAL CACTVS 3.341 25982 ACE CC=O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 25982 ACE IKHGUXGNUITLKF-UHFFFAOYSA-N InChIKey InChI 1.03 25982 ACE InChI=1S/C2H4O/c1-2-3/h2H,1H3 InChI InChI 1.03 25982 ACE O=CC SMILES ACDLabs 10.04 25982 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 25982 ACE ethanal 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 25982 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 no no . . . . 0.772 . -10.072 . 6.578 . -0.133 0.453 0.000 1 . 25982 ACE O O O O . O . . N 0 . . . 1 no no . . . . 1.973 . -10.223 . 6.862 . -1.113 -0.252 0.000 2 . 25982 ACE CH3 CH3 CH3 CH3 . C . . N 0 . . . 1 no no . . . . -0.322 . -10.677 . 7.405 . 1.241 -0.167 0.000 3 . 25982 ACE H H H H . H . . N 0 . . . 1 no no . . . . 0.685 . -9.453 . 5.669 . -0.240 1.528 0.000 4 . 25982 ACE H1 H1 H1 1H . H . . N 0 . . . 1 no no . . . . -1.191 . -10.444 . 7.018 . 1.360 -0.785 0.890 5 . 25982 ACE H2 H2 H2 2H . H . . N 0 . . . 1 no no . . . . -0.269 . -10.331 . 8.320 . 1.360 -0.785 -0.890 6 . 25982 ACE H3 H3 H3 3H . H . . N 0 . . . 1 no no . . . . -0.221 . -11.652 . 7.418 . 1.995 0.620 0.000 7 . 25982 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 no N 1 . 25982 ACE 2 . SING C CH3 no N 2 . 25982 ACE 3 . SING C H no N 3 . 25982 ACE 4 . SING CH3 H1 no N 4 . 25982 ACE 5 . SING CH3 H2 no N 5 . 25982 ACE 6 . SING CH3 H3 no N 6 . 25982 ACE stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 25982 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 entity 'natural abundance' . . 1 $entity . . 2 . . mM . . . . 25982 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 25982 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 3.8 . pH 25982 1 pressure 1 . atm 25982 1 temperature 273 . K 25982 1 stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 25982 _Software.ID 1 _Software.Name X-PLOR_NIH _Software.Version 2.35 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 25982 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 25982 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Bruker_600_MHz _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_600_MHz _NMR_spectrometer.Entry_ID 25982 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 25982 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 Bruker_600_MHz Bruker Avance . 600 . . . 25982 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 25982 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $Bruker_600_MHz . . . . . . . . . . . . . . . . 25982 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $Bruker_600_MHz . . . . . . . . . . . . . . . . 25982 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $Bruker_600_MHz . . . . . . . . . . . . . . . . 25982 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 25982 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 25982 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 25982 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H COSY' . . . 25982 1 2 '2D 1H-1H TOCSY' . . . 25982 1 3 '2D 1H-1H NOESY' . . . 25982 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 NH2 HN1 H 1 8.407 . . . . . . A 0 NH2 HN1 . 25982 1 2 . 1 1 2 2 THR HA H 1 4.354 . . . . . . A 1 THR HA . 25982 1 3 . 1 1 2 2 THR HB H 1 3.814 . . . . . . A 1 THR HB . 25982 1 4 . 1 1 2 2 THR HG21 H 1 1.201 . . . . . . A 1 THR HG21 . 25982 1 5 . 1 1 2 2 THR HG22 H 1 1.201 . . . . . . A 1 THR HG22 . 25982 1 6 . 1 1 2 2 THR HG23 H 1 1.201 . . . . . . A 1 THR HG23 . 25982 1 7 . 1 1 3 3 GLU H H 1 8.513 . . . . . . A 2 GLU H . 25982 1 8 . 1 1 3 3 GLU HA H 1 4.322 . . . . . . A 2 GLU HA . 25982 1 9 . 1 1 3 3 GLU HB2 H 1 1.646 . . . . . . A 2 GLU HB2 . 25982 1 10 . 1 1 3 3 GLU HB3 H 1 1.372 . . . . . . A 2 GLU HB3 . 25982 1 11 . 1 1 3 3 GLU HG2 H 1 2.822 . . . . . . A 2 GLU HG2 . 25982 1 12 . 1 1 3 3 GLU HG3 H 1 2.822 . . . . . . A 2 GLU HG3 . 25982 1 13 . 1 1 4 4 ILE H H 1 8.621 . . . . . . A 3 ILE H . 25982 1 14 . 1 1 4 4 ILE HA H 1 4.526 . . . . . . A 3 ILE HA . 25982 1 15 . 1 1 4 4 ILE HB H 1 2.093 . . . . . . A 3 ILE HB . 25982 1 16 . 1 1 4 4 ILE HG12 H 1 1.276 . . . . . . A 3 ILE HG12 . 25982 1 17 . 1 1 4 4 ILE HG13 H 1 1.089 . . . . . . A 3 ILE HG13 . 25982 1 18 . 1 1 4 4 ILE HG21 H 1 0.907 . . . . . . A 3 ILE HG21 . 25982 1 19 . 1 1 4 4 ILE HG22 H 1 0.907 . . . . . . A 3 ILE HG22 . 25982 1 20 . 1 1 4 4 ILE HG23 H 1 0.907 . . . . . . A 3 ILE HG23 . 25982 1 21 . 1 1 5 5 ARG H H 1 8.693 . . . . . . A 4 ARG H . 25982 1 22 . 1 1 5 5 ARG HA H 1 4.609 . . . . . . A 4 ARG HA . 25982 1 23 . 1 1 5 5 ARG HB2 H 1 1.756 . . . . . . A 4 ARG HB2 . 25982 1 24 . 1 1 5 5 ARG HB3 H 1 1.756 . . . . . . A 4 ARG HB3 . 25982 1 25 . 1 1 5 5 ARG HG2 H 1 1.542 . . . . . . A 4 ARG HG2 . 25982 1 26 . 1 1 5 5 ARG HG3 H 1 1.542 . . . . . . A 4 ARG HG3 . 25982 1 27 . 1 1 5 5 ARG HD2 H 1 3.079 . . . . . . A 4 ARG HD2 . 25982 1 28 . 1 1 5 5 ARG HD3 H 1 3.079 . . . . . . A 4 ARG HD3 . 25982 1 29 . 1 1 5 5 ARG HE H 1 7.215 . . . . . . A 4 ARG HE . 25982 1 30 . 1 1 6 6 VAL H H 1 8.375 . . . . . . A 5 VAL H . 25982 1 31 . 1 1 6 6 VAL HA H 1 4.373 . . . . . . A 5 VAL HA . 25982 1 32 . 1 1 6 6 VAL HG11 H 1 0.865 . . . . . . A 5 VAL HG11 . 25982 1 33 . 1 1 6 6 VAL HG12 H 1 0.865 . . . . . . A 5 VAL HG12 . 25982 1 34 . 1 1 6 6 VAL HG13 H 1 0.865 . . . . . . A 5 VAL HG13 . 25982 1 35 . 1 1 6 6 VAL HG21 H 1 0.865 . . . . . . A 5 VAL HG21 . 25982 1 36 . 1 1 6 6 VAL HG22 H 1 0.865 . . . . . . A 5 VAL HG22 . 25982 1 37 . 1 1 6 6 VAL HG23 H 1 0.865 . . . . . . A 5 VAL HG23 . 25982 1 38 . 1 1 7 7 4FU HA1 H 1 2.619 . . . . . . . 6 4FU HA1 . 25982 1 39 . 1 1 7 7 4FU HA2 H 1 3.074 . . . . . . . 6 4FU HA2 . 25982 1 40 . 1 1 7 7 4FU HB11 H 1 1.811 . . . . . . . 6 4FU HB11 . 25982 1 41 . 1 1 7 7 4FU HB12 H 1 1.938 . . . . . . . 6 4FU HB12 . 25982 1 42 . 1 1 7 7 4FU HB21 H 1 2.074 . . . . . . . 6 4FU HB21 . 25982 1 43 . 1 1 7 7 4FU HG12 H 1 2.610 . . . . . . . 6 4FU HG12 . 25982 1 44 . 1 1 7 7 4FU HG21 H 1 1.394 . . . . . . . 6 4FU HG21 . 25982 1 45 . 1 1 8 8 GLY H H 1 8.197 . . . . . . A 7 GLY H . 25982 1 46 . 1 1 8 8 GLY HA2 H 1 4.031 . . . . . . A 7 GLY HA2 . 25982 1 47 . 1 1 8 8 GLY HA3 H 1 3.837 . . . . . . A 7 GLY HA3 . 25982 1 48 . 1 1 9 9 VAL H H 1 8.123 . . . . . . A 8 VAL H . 25982 1 49 . 1 1 9 9 VAL HA H 1 4.213 . . . . . . A 8 VAL HA . 25982 1 50 . 1 1 9 9 VAL HB H 1 2.186 . . . . . . A 8 VAL HB . 25982 1 51 . 1 1 9 9 VAL HG11 H 1 0.947 . . . . . . A 8 VAL HG11 . 25982 1 52 . 1 1 9 9 VAL HG12 H 1 0.947 . . . . . . A 8 VAL HG12 . 25982 1 53 . 1 1 9 9 VAL HG13 H 1 0.947 . . . . . . A 8 VAL HG13 . 25982 1 54 . 1 1 9 9 VAL HG21 H 1 0.947 . . . . . . A 8 VAL HG21 . 25982 1 55 . 1 1 9 9 VAL HG22 H 1 0.947 . . . . . . A 8 VAL HG22 . 25982 1 56 . 1 1 9 9 VAL HG23 H 1 0.947 . . . . . . A 8 VAL HG23 . 25982 1 57 . 1 1 10 10 THR H H 1 8.680 . . . . . . A 9 THR H . 25982 1 58 . 1 1 10 10 THR HA H 1 4.805 . . . . . . A 9 THR HA . 25982 1 59 . 1 1 10 10 THR HB H 1 4.019 . . . . . . A 9 THR HB . 25982 1 60 . 1 1 10 10 THR HG21 H 1 1.081 . . . . . . A 9 THR HG21 . 25982 1 61 . 1 1 10 10 THR HG22 H 1 1.081 . . . . . . A 9 THR HG22 . 25982 1 62 . 1 1 10 10 THR HG23 H 1 1.081 . . . . . . A 9 THR HG23 . 25982 1 63 . 1 1 11 11 ILE H H 1 8.812 . . . . . . A 10 ILE H . 25982 1 64 . 1 1 11 11 ILE HA H 1 4.360 . . . . . . A 10 ILE HA . 25982 1 65 . 1 1 11 11 ILE HB H 1 1.786 . . . . . . A 10 ILE HB . 25982 1 66 . 1 1 11 11 ILE HG21 H 1 0.816 . . . . . . A 10 ILE HG21 . 25982 1 67 . 1 1 11 11 ILE HG22 H 1 0.816 . . . . . . A 10 ILE HG22 . 25982 1 68 . 1 1 11 11 ILE HG23 H 1 0.816 . . . . . . A 10 ILE HG23 . 25982 1 69 . 1 1 12 12 ARG H H 1 8.549 . . . . . . A 11 ARG H . 25982 1 70 . 1 1 12 12 ARG HA H 1 4.385 . . . . . . A 11 ARG HA . 25982 1 71 . 1 1 12 12 ARG HB2 H 1 1.778 . . . . . . A 11 ARG HB2 . 25982 1 72 . 1 1 12 12 ARG HB3 H 1 1.778 . . . . . . A 11 ARG HB3 . 25982 1 73 . 1 1 12 12 ARG HG2 H 1 1.541 . . . . . . A 11 ARG HG2 . 25982 1 74 . 1 1 12 12 ARG HG3 H 1 1.541 . . . . . . A 11 ARG HG3 . 25982 1 75 . 1 1 12 12 ARG HD2 H 1 3.127 . . . . . . A 11 ARG HD2 . 25982 1 76 . 1 1 12 12 ARG HD3 H 1 3.127 . . . . . . A 11 ARG HD3 . 25982 1 77 . 1 1 12 12 ARG HE H 1 7.250 . . . . . . A 11 ARG HE . 25982 1 78 . 1 1 12 12 ARG HH11 H 1 7.114 . . . . . . A 11 ARG HH11 . 25982 1 79 . 1 1 12 12 ARG HH12 H 1 7.114 . . . . . . A 11 ARG HH12 . 25982 1 80 . 1 1 12 12 ARG HH21 H 1 7.114 . . . . . . A 11 ARG HH21 . 25982 1 81 . 1 1 12 12 ARG HH22 H 1 7.114 . . . . . . A 11 ARG HH22 . 25982 1 82 . 1 1 13 13 MET H H 1 8.848 . . . . . . A 12 MET H . 25982 1 83 . 1 1 13 13 MET HA H 1 4.551 . . . . . . A 12 MET HA . 25982 1 84 . 1 1 13 13 MET HB2 H 1 2.085 . . . . . . A 12 MET HB2 . 25982 1 85 . 1 1 13 13 MET HB3 H 1 1.898 . . . . . . A 12 MET HB3 . 25982 1 86 . 1 1 13 13 MET HG2 H 1 2.314 . . . . . . A 12 MET HG2 . 25982 1 87 . 1 1 13 13 MET HG3 H 1 2.314 . . . . . . A 12 MET HG3 . 25982 1 88 . 1 1 14 14 ARG H H 1 8.359 . . . . . . A 13 ARG H . 25982 1 89 . 1 1 14 14 ARG HA H 1 4.201 . . . . . . A 13 ARG HA . 25982 1 90 . 1 1 14 14 ARG HB2 H 1 1.155 . . . . . . A 13 ARG HB2 . 25982 1 91 . 1 1 14 14 ARG HB3 H 1 1.155 . . . . . . A 13 ARG HB3 . 25982 1 92 . 1 1 14 14 ARG HG2 H 1 1.468 . . . . . . A 13 ARG HG2 . 25982 1 93 . 1 1 14 14 ARG HG3 H 1 1.468 . . . . . . A 13 ARG HG3 . 25982 1 94 . 1 1 14 14 ARG HD2 H 1 2.829 . . . . . . A 13 ARG HD2 . 25982 1 95 . 1 1 14 14 ARG HD3 H 1 2.829 . . . . . . A 13 ARG HD3 . 25982 1 96 . 1 1 14 14 ARG HE H 1 7.542 . . . . . . A 13 ARG HE . 25982 1 97 . 1 1 15 15 DAL H H 1 8.444 . . . . . . A 14 DAL H . 25982 1 98 . 1 1 15 15 DAL HA H 1 4.341 . . . . . . A 14 DAL HA . 25982 1 99 . 1 1 15 15 DAL HB1 H 1 1.216 . . . . . . A 14 DAL HB1 . 25982 1 100 . 1 1 15 15 DAL HB2 H 1 1.216 . . . . . . A 14 DAL HB2 . 25982 1 101 . 1 1 15 15 DAL HB3 H 1 1.216 . . . . . . A 14 DAL HB3 . 25982 1 102 . 1 1 16 16 SER H H 1 8.407 . . . . . . A 15 SER H . 25982 1 103 . 1 1 16 16 SER HA H 1 4.336 . . . . . . A 15 SER HA . 25982 1 104 . 1 1 16 16 SER HB2 H 1 3.792 . . . . . . A 15 SER HB2 . 25982 1 105 . 1 1 16 16 SER HB3 H 1 3.792 . . . . . . A 15 SER HB3 . 25982 1 106 . 1 1 17 17 HIS H H 1 8.657 . . . . . . A 16 HIS H . 25982 1 107 . 1 1 17 17 HIS HA H 1 4.666 . . . . . . A 16 HIS HA . 25982 1 108 . 1 1 17 17 HIS HB2 H 1 3.308 . . . . . . A 16 HIS HB2 . 25982 1 109 . 1 1 17 17 HIS HB3 H 1 3.203 . . . . . . A 16 HIS HB3 . 25982 1 110 . 1 1 17 17 HIS HD2 H 1 7.271 . . . . . . A 16 HIS HD2 . 25982 1 111 . 1 1 17 17 HIS HE1 H 1 8.566 . . . . . . A 16 HIS HE1 . 25982 1 112 . 1 1 18 18 DAL H H 1 8.184 . . . . . . A 17 DAL H . 25982 1 113 . 1 1 18 18 DAL HA H 1 4.233 . . . . . . A 17 DAL HA . 25982 1 114 . 1 1 18 18 DAL HB1 H 1 1.120 . . . . . . A 17 DAL HB1 . 25982 1 115 . 1 1 18 18 DAL HB2 H 1 1.120 . . . . . . A 17 DAL HB2 . 25982 1 116 . 1 1 18 18 DAL HB3 H 1 1.120 . . . . . . A 17 DAL HB3 . 25982 1 117 . 1 1 19 19 PHE H H 1 8.317 . . . . . . A 18 PHE H . 25982 1 118 . 1 1 19 19 PHE HA H 1 4.777 . . . . . . A 18 PHE HA . 25982 1 119 . 1 1 19 19 PHE HB2 H 1 3.088 . . . . . . A 18 PHE HB2 . 25982 1 120 . 1 1 19 19 PHE HB3 H 1 2.880 . . . . . . A 18 PHE HB3 . 25982 1 121 . 1 1 19 19 PHE HD1 H 1 7.301 . . . . . . A 18 PHE HD1 . 25982 1 122 . 1 1 19 19 PHE HD2 H 1 7.301 . . . . . . A 18 PHE HD2 . 25982 1 123 . 1 1 19 19 PHE HE1 H 1 7.752 . . . . . . A 18 PHE HE1 . 25982 1 124 . 1 1 19 19 PHE HE2 H 1 7.752 . . . . . . A 18 PHE HE2 . 25982 1 125 . 1 1 19 19 PHE HZ H 1 7.611 . . . . . . A 18 PHE HZ . 25982 1 126 . 1 1 20 20 TRP H H 1 8.450 . . . . . . A 19 TRP H . 25982 1 127 . 1 1 20 20 TRP HA H 1 4.726 . . . . . . A 19 TRP HA . 25982 1 128 . 1 1 20 20 TRP HB2 H 1 3.111 . . . . . . A 19 TRP HB2 . 25982 1 129 . 1 1 20 20 TRP HB3 H 1 2.911 . . . . . . A 19 TRP HB3 . 25982 1 130 . 1 1 20 20 TRP HD1 H 1 7.107 . . . . . . A 19 TRP HD1 . 25982 1 131 . 1 1 20 20 TRP HE1 H 1 10.085 . . . . . . A 19 TRP HE1 . 25982 1 132 . 1 1 20 20 TRP HE3 H 1 7.560 . . . . . . A 19 TRP HE3 . 25982 1 133 . 1 1 20 20 TRP HZ2 H 1 7.045 . . . . . . A 19 TRP HZ2 . 25982 1 134 . 1 1 20 20 TRP HZ3 H 1 7.166 . . . . . . A 19 TRP HZ3 . 25982 1 135 . 1 1 20 20 TRP HH2 H 1 7.425 . . . . . . A 19 TRP HH2 . 25982 1 136 . 1 1 21 21 VAL H H 1 8.284 . . . . . . A 20 VAL H . 25982 1 137 . 1 1 21 21 VAL HA H 1 4.090 . . . . . . A 20 VAL HA . 25982 1 138 . 1 1 21 21 VAL HB H 1 1.927 . . . . . . A 20 VAL HB . 25982 1 139 . 1 1 21 21 VAL HG11 H 1 0.869 . . . . . . A 20 VAL HG11 . 25982 1 140 . 1 1 21 21 VAL HG12 H 1 0.869 . . . . . . A 20 VAL HG12 . 25982 1 141 . 1 1 21 21 VAL HG13 H 1 0.869 . . . . . . A 20 VAL HG13 . 25982 1 142 . 1 1 21 21 VAL HG21 H 1 0.869 . . . . . . A 20 VAL HG21 . 25982 1 143 . 1 1 21 21 VAL HG22 H 1 0.869 . . . . . . A 20 VAL HG22 . 25982 1 144 . 1 1 21 21 VAL HG23 H 1 0.869 . . . . . . A 20 VAL HG23 . 25982 1 145 . 1 1 22 22 GLN H H 1 8.579 . . . . . . A 21 GLN H . 25982 1 146 . 1 1 22 22 GLN HA H 1 4.319 . . . . . . A 21 GLN HA . 25982 1 147 . 1 1 22 22 GLN HB2 H 1 2.240 . . . . . . A 21 GLN HB2 . 25982 1 148 . 1 1 22 22 GLN HB3 H 1 1.947 . . . . . . A 21 GLN HB3 . 25982 1 149 . 1 1 22 22 GLN HG2 H 1 3.366 . . . . . . A 21 GLN HG2 . 25982 1 150 . 1 1 22 22 GLN HG3 H 1 3.366 . . . . . . A 21 GLN HG3 . 25982 1 151 . 1 1 22 22 GLN HE21 H 1 7.187 . . . . . . A 21 GLN HE21 . 25982 1 152 . 1 1 22 22 GLN HE22 H 1 7.858 . . . . . . A 21 GLN HE22 . 25982 1 153 . 1 1 23 23 VAL H H 1 7.985 . . . . . . A 22 VAL H . 25982 1 154 . 1 1 23 23 VAL HA H 1 4.402 . . . . . . A 22 VAL HA . 25982 1 155 . 1 1 23 23 VAL HB H 1 1.948 . . . . . . A 22 VAL HB . 25982 1 156 . 1 1 23 23 VAL HG11 H 1 0.834 . . . . . . A 22 VAL HG11 . 25982 1 157 . 1 1 23 23 VAL HG12 H 1 0.834 . . . . . . A 22 VAL HG12 . 25982 1 158 . 1 1 23 23 VAL HG13 H 1 0.834 . . . . . . A 22 VAL HG13 . 25982 1 159 . 1 1 23 23 VAL HG21 H 1 0.834 . . . . . . A 22 VAL HG21 . 25982 1 160 . 1 1 23 23 VAL HG22 H 1 0.834 . . . . . . A 22 VAL HG22 . 25982 1 161 . 1 1 23 23 VAL HG23 H 1 0.834 . . . . . . A 22 VAL HG23 . 25982 1 162 . 1 1 24 24 DPR HA H 1 4.279 . . . . . . A 23 DPR HA . 25982 1 163 . 1 1 24 24 DPR HB2 H 1 2.242 . . . . . . A 23 DPR HB2 . 25982 1 164 . 1 1 24 24 DPR HB3 H 1 2.242 . . . . . . A 23 DPR HB3 . 25982 1 165 . 1 1 24 24 DPR HD2 H 1 3.794 . . . . . . A 23 DPR HD2 . 25982 1 166 . 1 1 24 24 DPR HD3 H 1 3.794 . . . . . . A 23 DPR HD3 . 25982 1 167 . 1 1 24 24 DPR HG2 H 1 2.019 . . . . . . A 23 DPR HG2 . 25982 1 168 . 1 1 24 24 DPR HG3 H 1 2.019 . . . . . . A 23 DPR HG3 . 25982 1 169 . 1 1 25 25 4G6 HA2 H 1 3.565 . . . . . . . 24 4G6 HA2 . 25982 1 170 . 1 1 25 25 4G6 HA3 H 1 3.505 . . . . . . . 24 4G6 HA3 . 25982 1 171 . 1 1 25 25 4G6 HM H 1 1.289 . . . . . . . 24 4G6 HM . 25982 1 172 . 1 1 25 25 4G6 HN H 1 8.064 . . . . . . . 24 4G6 HN . 25982 1 173 . 1 1 26 26 LYS H H 1 8.620 . . . . . . A 25 LYS H . 25982 1 174 . 1 1 26 26 LYS HA H 1 4.477 . . . . . . A 25 LYS HA . 25982 1 175 . 1 1 26 26 LYS HB2 H 1 2.429 . . . . . . A 25 LYS HB2 . 25982 1 176 . 1 1 26 26 LYS HB3 H 1 2.013 . . . . . . A 25 LYS HB3 . 25982 1 177 . 1 1 26 26 LYS HG2 H 1 1.515 . . . . . . A 25 LYS HG2 . 25982 1 178 . 1 1 26 26 LYS HG3 H 1 1.515 . . . . . . A 25 LYS HG3 . 25982 1 179 . 1 1 26 26 LYS HD2 H 1 1.757 . . . . . . A 25 LYS HD2 . 25982 1 180 . 1 1 26 26 LYS HD3 H 1 1.757 . . . . . . A 25 LYS HD3 . 25982 1 181 . 1 1 26 26 LYS HE2 H 1 3.013 . . . . . . A 25 LYS HE2 . 25982 1 182 . 1 1 26 26 LYS HE3 H 1 3.013 . . . . . . A 25 LYS HE3 . 25982 1 183 . 1 1 26 26 LYS HZ1 H 1 7.637 . . . . . . A 25 LYS HZ1 . 25982 1 184 . 1 1 26 26 LYS HZ2 H 1 7.637 . . . . . . A 25 LYS HZ2 . 25982 1 185 . 1 1 26 26 LYS HZ3 H 1 7.637 . . . . . . A 25 LYS HZ3 . 25982 1 186 . 1 1 27 27 GLU H H 1 8.555 . . . . . . A 26 GLU H . 25982 1 187 . 1 1 27 27 GLU HA H 1 4.514 . . . . . . A 26 GLU HA . 25982 1 188 . 1 1 28 28 PHE H H 1 8.489 . . . . . . A 27 PHE H . 25982 1 189 . 1 1 28 28 PHE HA H 1 4.540 . . . . . . A 27 PHE HA . 25982 1 190 . 1 1 28 28 PHE HB2 H 1 2.989 . . . . . . A 27 PHE HB2 . 25982 1 191 . 1 1 28 28 PHE HB3 H 1 2.989 . . . . . . A 27 PHE HB3 . 25982 1 192 . 1 1 28 28 PHE HD1 H 1 6.495 . . . . . . A 27 PHE HD1 . 25982 1 193 . 1 1 28 28 PHE HD2 H 1 6.495 . . . . . . A 27 PHE HD2 . 25982 1 194 . 1 1 28 28 PHE HE1 H 1 7.252 . . . . . . A 27 PHE HE1 . 25982 1 195 . 1 1 28 28 PHE HE2 H 1 7.252 . . . . . . A 27 PHE HE2 . 25982 1 196 . 1 1 28 28 PHE HZ H 1 7.047 . . . . . . A 27 PHE HZ . 25982 1 197 . 1 1 29 29 LYS H H 1 8.576 . . . . . . A 28 LYS H . 25982 1 198 . 1 1 29 29 LYS HA H 1 4.467 . . . . . . A 28 LYS HA . 25982 1 199 . 1 1 29 29 LYS HB2 H 1 1.845 . . . . . . A 28 LYS HB2 . 25982 1 200 . 1 1 29 29 LYS HB3 H 1 1.845 . . . . . . A 28 LYS HB3 . 25982 1 201 . 1 1 29 29 LYS HG2 H 1 1.417 . . . . . . A 28 LYS HG2 . 25982 1 202 . 1 1 29 29 LYS HG3 H 1 1.417 . . . . . . A 28 LYS HG3 . 25982 1 203 . 1 1 29 29 LYS HD2 H 1 1.730 . . . . . . A 28 LYS HD2 . 25982 1 204 . 1 1 29 29 LYS HD3 H 1 1.534 . . . . . . A 28 LYS HD3 . 25982 1 205 . 1 1 29 29 LYS HE2 H 1 3.017 . . . . . . A 28 LYS HE2 . 25982 1 206 . 1 1 29 29 LYS HE3 H 1 3.017 . . . . . . A 28 LYS HE3 . 25982 1 207 . 1 1 30 30 HIS H H 1 8.441 . . . . . . A 29 HIS H . 25982 1 208 . 1 1 30 30 HIS HA H 1 4.908 . . . . . . A 29 HIS HA . 25982 1 209 . 1 1 30 30 HIS HB2 H 1 3.091 . . . . . . A 29 HIS HB2 . 25982 1 210 . 1 1 30 30 HIS HB3 H 1 2.959 . . . . . . A 29 HIS HB3 . 25982 1 211 . 1 1 30 30 HIS HD2 H 1 7.128 . . . . . . A 29 HIS HD2 . 25982 1 212 . 1 1 30 30 HIS HE1 H 1 8.513 . . . . . . A 29 HIS HE1 . 25982 1 213 . 1 1 31 31 ACE H1 H 1 1.776 . . . . . . . 30 ACE HA . 25982 1 214 . 1 1 31 31 ACE H2 H 1 1.776 . . . . . . . 30 ACE HA . 25982 1 215 . 1 1 31 31 ACE H3 H 1 1.776 . . . . . . . 30 ACE HA . 25982 1 stop_ save_