data_36158 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 36158 _Entry.Title ; Nukacin ISK-1 in inactive state ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-01-19 _Entry.Accession_date 2018-02-27 _Entry.Last_release_date 2019-01-27 _Entry.Original_release_date 2019-01-27 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.2.0.16 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_experimental_methods.ID _Entry_experimental_methods.Method _Entry_experimental_methods.Subtype _Entry_experimental_methods.Entry_ID 1 'SOLUTION NMR' 'SOLUTION NMR' 36158 stop_ 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 D. Kohda D. . . . 36158 2 D. Fujinami D. . . . 36158 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID ANTIBIOTIC . 36158 lantibiotics . 36158 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 36158 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 171 36158 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 . . 2019-06-05 . original BMRB . 36158 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 36157 'Nukacin ISK-1 in active state' 36158 PDB 5Z5R 'BMRB Entry Tracking System' 36158 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 36158 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1038/s42003-018-0150-3 _Citation.PubMed_ID 30272026 _Citation.Full_citation . _Citation.Title ; The lantibiotic nukacin ISK-1 exists in an equilibrium between active and inactive lipid-II binding states. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Commun. Biol.' _Citation.Journal_name_full 'Communications Biology' _Citation.Journal_volume 1 _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN 2399-3642 _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 150 _Citation.Page_last 150 _Citation.Year 2018 _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 Daisuke Fujinami D. . . . 36158 1 2 Abdullah-Al Mahin A. A. . . 36158 1 3 'Khaled M' Elsayed K. M. . . 36158 1 4 'Mohammad R' Islam M. R. . . 36158 1 5 Jun-Ichi Nagao J. I. . . 36158 1 6 Urmi Roy U. . . . 36158 1 7 Sabrina Momin S. . . . 36158 1 8 Takeshi Zendo T. . . . 36158 1 9 Daisuke Kohda D. . . . 36158 1 10 Kenji Sonomoto K. . . . 36158 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 36158 _Assembly.ID 1 _Assembly.Name 'Lantibiotic nukacin' _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 entity_1 1 $entity_1 A A yes . . . . . . 36158 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 thioether single . 1 entity_1 1 DBB 9 9 CB . 1 entity_1 1 CYS 14 14 SG . . . 9 DBB . . . . 14 CYS . 36158 1 2 thioether single . 1 entity_1 1 DAL 11 11 CB . 1 entity_1 1 CYS 25 25 SG . . . 11 DAL . . . . 25 CYS . 36158 1 3 thioether single . 1 entity_1 1 DAL 18 18 CB . 1 entity_1 1 CYS 26 26 SG . . . 18 DAL . . . . 26 CYS . 36158 1 stop_ loop_ _Entity_deleted_atom.ID _Entity_deleted_atom.Entity_atom_list_ID _Entity_deleted_atom.Entity_assembly_ID _Entity_deleted_atom.Entity_ID _Entity_deleted_atom.Comp_ID _Entity_deleted_atom.Comp_index_ID _Entity_deleted_atom.Seq_ID _Entity_deleted_atom.Atom_ID _Entity_deleted_atom.Auth_entity_assembly_ID _Entity_deleted_atom.Auth_seq_ID _Entity_deleted_atom.Auth_comp_ID _Entity_deleted_atom.Auth_atom_ID _Entity_deleted_atom.Entry_ID _Entity_deleted_atom.Assembly_ID 1 . 1 1 DBB 9 9 HB3 . 9 . . 36158 1 2 . 1 1 DAL 11 11 HB3 . 11 . . 36158 1 3 . 1 1 CYS 14 14 HG . 14 . . 36158 1 4 . 1 1 DAL 18 18 HB3 . 18 . . 36158 1 5 . 1 1 CYS 25 25 HG . 25 . . 36158 1 6 . 1 1 CYS 26 26 HG . 26 . . 36158 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 36158 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Lantibiotic nukacin' _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 ; KKKSGVIPXVXHDCHMNXFQ FVFXCCS ; _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 'all other bound' _Entity.Src_method nat _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2970.535 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'Bacteriocin ISK-1' na 36158 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 LYS . 36158 1 2 2 LYS . 36158 1 3 3 LYS . 36158 1 4 4 SER . 36158 1 5 5 GLY . 36158 1 6 6 VAL . 36158 1 7 7 ILE . 36158 1 8 8 PRO . 36158 1 9 9 DBB . 36158 1 10 10 VAL . 36158 1 11 11 DAL . 36158 1 12 12 HIS . 36158 1 13 13 ASP . 36158 1 14 14 CYS . 36158 1 15 15 HIS . 36158 1 16 16 MET . 36158 1 17 17 ASN . 36158 1 18 18 DAL . 36158 1 19 19 PHE . 36158 1 20 20 GLN . 36158 1 21 21 PHE . 36158 1 22 22 VAL . 36158 1 23 23 PHE . 36158 1 24 24 DBU . 36158 1 25 25 CYS . 36158 1 26 26 CYS . 36158 1 27 27 SER . 36158 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 . LYS 1 1 36158 1 . LYS 2 2 36158 1 . LYS 3 3 36158 1 . SER 4 4 36158 1 . GLY 5 5 36158 1 . VAL 6 6 36158 1 . ILE 7 7 36158 1 . PRO 8 8 36158 1 . DBB 9 9 36158 1 . VAL 10 10 36158 1 . DAL 11 11 36158 1 . HIS 12 12 36158 1 . ASP 13 13 36158 1 . CYS 14 14 36158 1 . HIS 15 15 36158 1 . MET 16 16 36158 1 . ASN 17 17 36158 1 . DAL 18 18 36158 1 . PHE 19 19 36158 1 . GLN 20 20 36158 1 . PHE 21 21 36158 1 . VAL 22 22 36158 1 . PHE 23 23 36158 1 . DBU 24 24 36158 1 . CYS 25 25 36158 1 . CYS 26 26 36158 1 . SER 27 27 36158 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 36158 _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 . 1292 organism . 'Staphylococcus warneri' 'Staphylococcus warneri' . . Bacteria . Staphylococcus warneri . . . . . . . . . . . . . 36158 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 36158 _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' . . . . . . . . . . . . . . . . 36158 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_DAL _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DAL _Chem_comp.Entry_ID 36158 _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.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1 _Chem_comp.Mon_nstd_flag . _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 36158 DAL C[C@@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 36158 DAL C[C@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 36158 DAL C[CH](N)C(O)=O SMILES CACTVS 3.341 36158 DAL InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1 InChI InChI 1.03 36158 DAL O=C(O)C(N)C SMILES ACDLabs 10.04 36158 DAL QNAYBMKLOCPYGJ-UWTATZPHSA-N InChIKey InChI 1.03 36158 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 36158 DAL D-alanine 'SYSTEMATIC NAME' ACDLabs 10.04 36158 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 . 36158 DAL CA CA CA CA . C . . R 0 . . . 1 no no . . . . 17.495 . 30.650 . 26.346 . -0.724 0.176 0.402 2 . 36158 DAL CB CB CB CB . C . . N 0 . . . 1 no no . . . . 16.859 . 31.287 . 25.124 . -1.205 1.374 -0.420 3 . 36158 DAL C C C C . C . . N 0 . . . 1 no no . . . . 17.165 . 29.151 . 26.377 . 0.709 -0.132 0.051 4 . 36158 DAL O O O O . O . . N 0 . . . 1 no no . . . . 16.244 . 28.758 . 27.139 . 1.001 -1.213 -0.403 5 . 36158 DAL OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 17.840 . 28.394 . 25.631 . 1.660 0.795 0.243 6 . 36158 DAL H H H H . H . . N 0 . . . 1 no no . . . . 16.893 . 30.656 . 28.287 . -1.281 -1.723 0.736 7 . 36158 DAL H2 H2 H2 HN2 . H . . N 0 . . . 1 no yes . . . . 17.663 . 32.023 . 27.834 . -2.509 -0.741 0.351 8 . 36158 DAL HA HA HA HA . H . . N 0 . . . 1 no no . . . . 18.589 . 30.759 . 26.304 . -0.796 0.411 1.464 9 . 36158 DAL HB1 HB1 HB1 1HB . H . . N 0 . . . 1 no no . . . . 16.705 . 32.361 . 25.308 . -1.133 1.139 -1.481 10 . 36158 DAL HB2 HB2 HB2 2HB . H . . N 0 . . . 1 no no . . . . 17.521 . 31.155 . 24.255 . -2.241 1.597 -0.166 11 . 36158 DAL HB3 HB3 HB3 3HB . H . . N 0 . . . 1 no no . . . . 15.890 . 30.807 . 24.923 . -0.582 2.240 -0.197 12 . 36158 DAL HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 17.544 . 27.498 . 25.738 . 2.580 0.598 0.018 13 . 36158 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 . 36158 DAL 2 . SING N H no N 2 . 36158 DAL 3 . SING N H2 no N 3 . 36158 DAL 4 . SING CA CB no N 4 . 36158 DAL 5 . SING CA C no N 5 . 36158 DAL 6 . SING CA HA no N 6 . 36158 DAL 7 . SING CB HB1 no N 7 . 36158 DAL 8 . SING CB HB2 no N 8 . 36158 DAL 9 . SING CB HB3 no N 9 . 36158 DAL 10 . DOUB C O no N 10 . 36158 DAL 11 . SING C OXT no N 11 . 36158 DAL 12 . SING OXT HXT no N 12 . 36158 DAL stop_ save_ save_chem_comp_DBB _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DBB _Chem_comp.Entry_ID 36158 _Chem_comp.ID DBB _Chem_comp.Provenance PDB _Chem_comp.Name 'D-ALPHA-AMINOBUTYRIC ACID' _Chem_comp.Type 'D-PEPTIDE LINKING' _Chem_comp.BMRB_code DBB _Chem_comp.PDB_code DBB _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2015-02-19 _Chem_comp.Modified_date 2015-02-19 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces AA3 _Chem_comp.One_letter_code T _Chem_comp.Three_letter_code DBB _Chem_comp.Number_atoms_all 16 _Chem_comp.Number_atoms_nh 7 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/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 'C4 H9 N O2' _Chem_comp.Formula_weight 103.120 _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 1AJ1 _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 CCC(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.7.6 36158 DBB CC[C@@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.385 36158 DBB CC[C@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 36158 DBB CC[CH](N)C(O)=O SMILES CACTVS 3.385 36158 DBB InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m1/s1 InChI InChI 1.03 36158 DBB O=C(O)C(N)CC SMILES ACDLabs 12.01 36158 DBB QWCKQJZIFLGMSD-GSVOUGTGSA-N InChIKey InChI 1.03 36158 DBB 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-aminobutanoic acid' 'SYSTEMATIC NAME' ACDLabs 12.01 36158 DBB '(2R)-2-azanylbutanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 36158 DBB 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 . . . . 0.509 . -3.571 . 0.056 . 0.634 1.556 0.369 1 . 36158 DBB CA CA CA CA . C . . R 0 . . . 1 no no . . . . 1.376 . -4.454 . 0.879 . 0.310 0.125 0.428 2 . 36158 DBB C C C C . C . . N 0 . . . 1 no no . . . . 2.688 . -4.993 . 0.220 . -1.126 -0.083 0.022 3 . 36158 DBB O O O O . O . . N 0 . . . 1 no no . . . . 3.618 . -5.345 . 0.954 . -1.702 0.765 -0.617 4 . 36158 DBB CB CB CB CB . C . . N 0 . . . 1 no no . . . . 1.654 . -3.558 . 2.132 . 1.226 -0.645 -0.525 5 . 36158 DBB CG CG CG CG . C . . N 0 . . . 1 no no . . . . 0.409 . -3.428 . 3.048 . 2.674 -0.536 -0.041 6 . 36158 DBB OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 2.768 . -5.110 . -1.124 . -1.766 -1.210 0.371 7 . 36158 DBB H H H H . H . . N 0 . . . 1 no no . . . . -0.291 . -3.297 . 0.590 . 0.506 1.918 -0.564 8 . 36158 DBB H1 H1 H1 H1 . H . . N 0 . . . 1 no no . . . . 1.023 . -2.757 . -0.214 . 0.087 2.079 1.037 9 . 36158 DBB HA HA HA HA . H . . N 0 . . . 1 no no . . . . 0.785 . -5.321 . 1.210 . 0.456 -0.239 1.445 10 . 36158 DBB HB2 HB2 HB2 HB2 . H . . N 0 . . . 1 no no . . . . 2.475 . -4.005 . 2.712 . 0.928 -1.693 -0.548 11 . 36158 DBB HB3 HB3 HB3 HB3 . H . . N 0 . . . 1 no no . . . . 1.949 . -2.555 . 1.791 . 1.146 -0.222 -1.527 12 . 36158 DBB HG1 HG1 HG1 HG1 . H . . N 0 . . . 1 no no . . . . 0.653 . -2.792 . 3.911 . 2.971 0.512 -0.018 13 . 36158 DBB HG2 HG2 HG2 HG2 . H . . N 0 . . . 1 no no . . . . -0.418 . -2.975 . 2.481 . 2.754 -0.959 0.961 14 . 36158 DBB HG3 HG3 HG3 HG3 . H . . N 0 . . . 1 no no . . . . 0.108 . -4.425 . 3.401 . 3.326 -1.085 -0.720 15 . 36158 DBB HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 3.609 . -5.484 . -1.360 . -2.686 -1.298 0.088 16 . 36158 DBB 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 . 36158 DBB 2 . SING CA C no N 2 . 36158 DBB 3 . SING CA CB no N 3 . 36158 DBB 4 . DOUB C O no N 4 . 36158 DBB 5 . SING CB CG no N 5 . 36158 DBB 6 . SING C OXT no N 6 . 36158 DBB 7 . SING N H no N 7 . 36158 DBB 8 . SING N H1 no N 8 . 36158 DBB 9 . SING CA HA no N 9 . 36158 DBB 10 . SING CB HB2 no N 10 . 36158 DBB 11 . SING CB HB3 no N 11 . 36158 DBB 12 . SING CG HG1 no N 12 . 36158 DBB 13 . SING CG HG2 no N 13 . 36158 DBB 14 . SING CG HG3 no N 14 . 36158 DBB 15 . SING OXT HXT no N 15 . 36158 DBB stop_ save_ save_chem_comp_DBU _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DBU _Chem_comp.Entry_ID 36158 _Chem_comp.ID DBU _Chem_comp.Provenance PDB _Chem_comp.Name '(2Z)-2-AMINOBUT-2-ENOIC ACID' _Chem_comp.Type 'PEPTIDE LINKING' _Chem_comp.BMRB_code DBU _Chem_comp.PDB_code DBU _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 T _Chem_comp.Three_letter_code DBU _Chem_comp.Number_atoms_all 14 _Chem_comp.Number_atoms_nh 7 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C4H7NO2/c1-2-3(5)4(6)7/h2H,5H2,1H3,(H,6,7)/b3-2- _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 THR _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 Z-DEHYDROBUTYRINE _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C4 H7 N O2' _Chem_comp.Formula_weight 101.104 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag yes _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CC=C(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 36158 DBU CC=C(N)C(O)=O SMILES CACTVS 3.341 36158 DBU C\C=C(/N)C(O)=O SMILES_CANONICAL CACTVS 3.341 36158 DBU C\C=C(\C(=O)O)/N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 36158 DBU InChI=1S/C4H7NO2/c1-2-3(5)4(6)7/h2H,5H2,1H3,(H,6,7)/b3-2- InChI InChI 1.03 36158 DBU O=C(O)C(=C/C)/N SMILES ACDLabs 10.04 36158 DBU PAWSVPVNIXFKOS-IHWYPQMZSA-N InChIKey InChI 1.03 36158 DBU 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 '(2Z)-2-aminobut-2-enoic acid' 'SYSTEMATIC NAME' ACDLabs 10.04 36158 DBU '(Z)-2-aminobut-2-enoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 36158 DBU 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 . . . . 0.370 . 21.917 . 6.620 . 0.897 2.171 -1.353 1 . 36158 DBU CA CA CA CA . C . . N 0 . . . 1 no no . . . . -0.171 . 23.187 . 6.670 . 2.034 1.474 -1.063 2 . 36158 DBU CB CB CB CB . C . . N 0 . . . 1 no no . . . . 0.511 . 24.230 . 6.180 . 2.118 0.311 -0.392 3 . 36158 DBU CG CG CG CG . C . . N 0 . . . 1 no no . . . . 1.866 . 23.988 . 5.602 . 0.973 -0.465 0.179 4 . 36158 DBU C C C C . C . . N 0 . . . 1 no no . . . . -1.563 . 23.412 . 7.240 . 3.331 2.048 -1.531 5 . 36158 DBU O O O O . O . . N 0 . . . 1 no no . . . . -1.783 . 24.276 . 8.088 . 4.435 1.555 -1.357 6 . 36158 DBU OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . . . . . . . 3.131 3.215 -2.192 7 . 36158 DBU H H H H . H . . N 0 . . . 1 no no . . . . -0.149 . 21.123 . 6.993 . 0.983 3.094 -1.718 8 . 36158 DBU H2 H2 H2 H2 . H . . N 0 . . . 1 no yes . . . . 1.286 . 21.940 . 7.067 . 0.016 1.735 -1.190 9 . 36158 DBU HB HB HB 1HB . H . . N 0 . . . 1 no no . . . . -0.022 . 25.142 . 5.956 . 3.088 -0.152 -0.221 10 . 36158 DBU HG1 HG1 HG1 1HG . H . . N 0 . . . 1 no no . . . . 2.615 . 24.111 . 6.366 . 0.000 0.000 -0.000 11 . 36158 DBU HG2 HG2 HG2 2HG . H . . N 0 . . . 1 no no . . . . 2.041 . 24.695 . 4.802 . 1.102 -0.569 1.261 12 . 36158 DBU HG3 HG3 HG3 3HG . H . . N 0 . . . 1 no no . . . . 1.922 . 22.983 . 5.214 . 0.952 -1.467 -0.260 13 . 36158 DBU HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . . . . . . . 3.973 3.607 -2.507 14 . 36158 DBU 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 . 36158 DBU 2 . SING N H no N 2 . 36158 DBU 3 . SING N H2 no N 3 . 36158 DBU 4 . DOUB CA CB no Z 4 . 36158 DBU 5 . SING CA C no N 5 . 36158 DBU 6 . SING CB CG no N 6 . 36158 DBU 7 . SING CB HB no N 7 . 36158 DBU 8 . SING CG HG1 no N 8 . 36158 DBU 9 . SING CG HG2 no N 9 . 36158 DBU 10 . SING CG HG3 no N 10 . 36158 DBU 11 . DOUB C O no N 11 . 36158 DBU 12 . SING C OXT no N 12 . 36158 DBU 13 . SING OXT HXT no N 13 . 36158 DBU stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 36158 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.1 mM nukacin ISK-1, 10 mM sodium phosphate, 90% H2O/10% D2O' _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 'nukacin ISK-1' 'natural abundance' 1 $assembly 1 $entity_1 . protein 1.1 . . mM . . . . 36158 1 2 'sodium phosphate' 'natural abundance' . . . . . buffer 10 . . mM . . . . 36158 1 3 H2O 'natural abundance' . . . . . solvent 90 . . % . . . . 36158 1 4 D2O [U-2H] . . . . . solvent 10 . . % . . . . 36158 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 36158 _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 'ionic strength' 0 . mM 36158 1 pH 6.0 . pH 36158 1 pressure 1 . atm 36158 1 temperature 283 . K 36158 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 36158 _Software.ID 1 _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 P.' . . 36158 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 36158 1 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 36158 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 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 36158 _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 NMR_spectrometer_1 Bruker Avance . 700 . . . 36158 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 36158 _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 TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 36158 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 36158 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 36158 _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 0.000 internal direct 1.0 . . . . . 36158 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 36158 _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 $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 TOCSY' 1 $sample_1 isotropic 36158 1 2 '2D 1H-1H NOESY' 1 $sample_1 isotropic 36158 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.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 LYS HA H 1 3.778 0.010 . . . . . . A 1 LYS HA . 36158 1 2 . 1 1 1 1 LYS HB2 H 1 1.663 0.006 . . . . . . A 1 LYS HB2 . 36158 1 3 . 1 1 1 1 LYS HB3 H 1 1.663 0.006 . . . . . . A 1 LYS HB3 . 36158 1 4 . 1 1 1 1 LYS HG2 H 1 1.231 0.000 . . . . . . A 1 LYS HG2 . 36158 1 5 . 1 1 1 1 LYS HG3 H 1 1.231 0.000 . . . . . . A 1 LYS HG3 . 36158 1 6 . 1 1 1 1 LYS HD2 H 1 1.478 0.000 . . . . . . A 1 LYS HD2 . 36158 1 7 . 1 1 1 1 LYS HD3 H 1 1.478 0.000 . . . . . . A 1 LYS HD3 . 36158 1 8 . 1 1 1 1 LYS HE2 H 1 2.779 0.000 . . . . . . A 1 LYS HE2 . 36158 1 9 . 1 1 1 1 LYS HE3 H 1 2.779 0.000 . . . . . . A 1 LYS HE3 . 36158 1 10 . 1 1 2 2 LYS H H 1 8.592 0.002 . . . . . . A 2 LYS H . 36158 1 11 . 1 1 2 2 LYS HA H 1 4.087 0.000 . . . . . . A 2 LYS HA . 36158 1 12 . 1 1 2 2 LYS HB2 H 1 1.536 0.000 . . . . . . A 2 LYS HB2 . 36158 1 13 . 1 1 2 2 LYS HB3 H 1 1.536 0.000 . . . . . . A 2 LYS HB3 . 36158 1 14 . 1 1 2 2 LYS HG2 H 1 1.199 0.000 . . . . . . A 2 LYS HG2 . 36158 1 15 . 1 1 2 2 LYS HG3 H 1 1.199 0.000 . . . . . . A 2 LYS HG3 . 36158 1 16 . 1 1 2 2 LYS HD2 H 1 2.334 0.000 . . . . . . A 2 LYS HD2 . 36158 1 17 . 1 1 2 2 LYS HD3 H 1 2.334 0.000 . . . . . . A 2 LYS HD3 . 36158 1 18 . 1 1 2 2 LYS HE2 H 1 2.739 0.000 . . . . . . A 2 LYS HE2 . 36158 1 19 . 1 1 2 2 LYS HE3 H 1 2.739 0.000 . . . . . . A 2 LYS HE3 . 36158 1 20 . 1 1 3 3 LYS H H 1 8.465 0.000 . . . . . . A 3 LYS H . 36158 1 21 . 1 1 3 3 LYS HA H 1 4.092 0.006 . . . . . . A 3 LYS HA . 36158 1 22 . 1 1 3 3 LYS HB2 H 1 1.559 0.010 . . . . . . A 3 LYS HB2 . 36158 1 23 . 1 1 3 3 LYS HB3 H 1 1.559 0.010 . . . . . . A 3 LYS HB3 . 36158 1 24 . 1 1 3 3 LYS HG2 H 1 1.227 0.005 . . . . . . A 3 LYS HG2 . 36158 1 25 . 1 1 3 3 LYS HG3 H 1 1.227 0.005 . . . . . . A 3 LYS HG3 . 36158 1 26 . 1 1 3 3 LYS HD2 H 1 2.334 0.000 . . . . . . A 3 LYS HD2 . 36158 1 27 . 1 1 3 3 LYS HD3 H 1 2.334 0.000 . . . . . . A 3 LYS HD3 . 36158 1 28 . 1 1 3 3 LYS HE2 H 1 2.748 0.000 . . . . . . A 3 LYS HE2 . 36158 1 29 . 1 1 3 3 LYS HE3 H 1 2.748 0.000 . . . . . . A 3 LYS HE3 . 36158 1 30 . 1 1 4 4 SER H H 1 8.274 0.000 . . . . . . A 4 SER H . 36158 1 31 . 1 1 4 4 SER HA H 1 4.180 0.006 . . . . . . A 4 SER HA . 36158 1 32 . 1 1 4 4 SER HB2 H 1 3.597 0.005 . . . . . . A 4 SER HB2 . 36158 1 33 . 1 1 4 4 SER HB3 H 1 3.597 0.005 . . . . . . A 4 SER HB3 . 36158 1 34 . 1 1 5 5 GLY H H 1 8.268 0.001 . . . . . . A 5 GLY H . 36158 1 35 . 1 1 5 5 GLY HA2 H 1 3.685 0.000 . . . . . . A 5 GLY HA2 . 36158 1 36 . 1 1 5 5 GLY HA3 H 1 3.594 0.000 . . . . . . A 5 GLY HA3 . 36158 1 37 . 1 1 6 6 VAL H H 1 7.522 0.001 . . . . . . A 6 VAL H . 36158 1 38 . 1 1 6 6 VAL HA H 1 3.594 0.009 . . . . . . A 6 VAL HA . 36158 1 39 . 1 1 6 6 VAL HB H 1 0.939 0.017 . . . . . . A 6 VAL HB . 36158 1 40 . 1 1 6 6 VAL HG11 H 1 0.262 0.010 . . . . . . A 6 VAL HG11 . 36158 1 41 . 1 1 6 6 VAL HG12 H 1 0.262 0.010 . . . . . . A 6 VAL HG12 . 36158 1 42 . 1 1 6 6 VAL HG13 H 1 0.262 0.010 . . . . . . A 6 VAL HG13 . 36158 1 43 . 1 1 6 6 VAL HG21 H 1 0.178 0.012 . . . . . . A 6 VAL HG21 . 36158 1 44 . 1 1 6 6 VAL HG22 H 1 0.178 0.012 . . . . . . A 6 VAL HG22 . 36158 1 45 . 1 1 6 6 VAL HG23 H 1 0.178 0.012 . . . . . . A 6 VAL HG23 . 36158 1 46 . 1 1 7 7 ILE H H 1 7.758 0.002 . . . . . . A 7 ILE H . 36158 1 47 . 1 1 7 7 ILE HA H 1 4.441 0.010 . . . . . . A 7 ILE HA . 36158 1 48 . 1 1 7 7 ILE HB H 1 1.614 0.014 . . . . . . A 7 ILE HB . 36158 1 49 . 1 1 7 7 ILE HG12 H 1 0.790 0.011 . . . . . . A 7 ILE HG12 . 36158 1 50 . 1 1 7 7 ILE HG13 H 1 0.790 0.011 . . . . . . A 7 ILE HG13 . 36158 1 51 . 1 1 7 7 ILE HG21 H 1 0.709 0.008 . . . . . . A 7 ILE HG21 . 36158 1 52 . 1 1 7 7 ILE HG22 H 1 0.709 0.008 . . . . . . A 7 ILE HG22 . 36158 1 53 . 1 1 7 7 ILE HG23 H 1 0.709 0.008 . . . . . . A 7 ILE HG23 . 36158 1 54 . 1 1 7 7 ILE HD11 H 1 0.617 0.000 . . . . . . A 7 ILE HD11 . 36158 1 55 . 1 1 7 7 ILE HD12 H 1 0.617 0.000 . . . . . . A 7 ILE HD12 . 36158 1 56 . 1 1 7 7 ILE HD13 H 1 0.617 0.000 . . . . . . A 7 ILE HD13 . 36158 1 57 . 1 1 8 8 PRO HA H 1 4.110 0.010 . . . . . . A 8 PRO HA . 36158 1 58 . 1 1 8 8 PRO HB2 H 1 2.086 0.003 . . . . . . A 8 PRO HB2 . 36158 1 59 . 1 1 8 8 PRO HB3 H 1 1.967 0.011 . . . . . . A 8 PRO HB3 . 36158 1 60 . 1 1 8 8 PRO HG2 H 1 1.769 0.024 . . . . . . A 8 PRO HG2 . 36158 1 61 . 1 1 8 8 PRO HG3 H 1 1.769 0.024 . . . . . . A 8 PRO HG3 . 36158 1 62 . 1 1 8 8 PRO HD2 H 1 3.819 0.013 . . . . . . A 8 PRO HD2 . 36158 1 63 . 1 1 8 8 PRO HD3 H 1 3.553 0.017 . . . . . . A 8 PRO HD3 . 36158 1 64 . 1 1 9 9 DBB H H 1 6.928 0.001 . . . . . . A 9 DBB H . 36158 1 65 . 1 1 9 9 DBB HA H 1 4.349 0.013 . . . . . . A 9 DBB HA . 36158 1 66 . 1 1 9 9 DBB HB2 H 1 3.356 0.012 . . . . . . A 9 DBB HB2 . 36158 1 67 . 1 1 9 9 DBB HG1 H 1 1.032 0.021 . . . . . . A 9 DBB HG1 . 36158 1 68 . 1 1 10 10 VAL H H 1 7.509 0.001 . . . . . . A 10 VAL H . 36158 1 69 . 1 1 10 10 VAL HA H 1 4.113 0.010 . . . . . . A 10 VAL HA . 36158 1 70 . 1 1 10 10 VAL HB H 1 2.095 0.011 . . . . . . A 10 VAL HB . 36158 1 71 . 1 1 10 10 VAL HG11 H 1 0.867 0.010 . . . . . . A 10 VAL HG11 . 36158 1 72 . 1 1 10 10 VAL HG12 H 1 0.867 0.010 . . . . . . A 10 VAL HG12 . 36158 1 73 . 1 1 10 10 VAL HG13 H 1 0.867 0.010 . . . . . . A 10 VAL HG13 . 36158 1 74 . 1 1 10 10 VAL HG21 H 1 0.755 0.011 . . . . . . A 10 VAL HG21 . 36158 1 75 . 1 1 10 10 VAL HG22 H 1 0.755 0.011 . . . . . . A 10 VAL HG22 . 36158 1 76 . 1 1 10 10 VAL HG23 H 1 0.755 0.011 . . . . . . A 10 VAL HG23 . 36158 1 77 . 1 1 11 11 DAL H H 1 8.935 0.003 . . . . . . A 11 DAL H . 36158 1 78 . 1 1 11 11 DAL HA H 1 4.456 0.013 . . . . . . A 11 DAL HA . 36158 1 79 . 1 1 11 11 DAL HB1 H 1 2.875 0.015 . . . . . . A 11 DAL HB1 . 36158 1 80 . 1 1 11 11 DAL HB2 H 1 2.442 0.021 . . . . . . A 11 DAL HB2 . 36158 1 81 . 1 1 12 12 HIS H H 1 8.505 0.006 . . . . . . A 12 HIS H . 36158 1 82 . 1 1 12 12 HIS HA H 1 4.214 0.006 . . . . . . A 12 HIS HA . 36158 1 83 . 1 1 12 12 HIS HB2 H 1 2.945 0.002 . . . . . . A 12 HIS HB2 . 36158 1 84 . 1 1 12 12 HIS HB3 H 1 2.945 0.002 . . . . . . A 12 HIS HB3 . 36158 1 85 . 1 1 12 12 HIS HD2 H 1 6.984 0.008 . . . . . . A 12 HIS HD2 . 36158 1 86 . 1 1 13 13 ASP H H 1 8.964 0.004 . . . . . . A 13 ASP H . 36158 1 87 . 1 1 13 13 ASP HA H 1 4.059 0.014 . . . . . . A 13 ASP HA . 36158 1 88 . 1 1 13 13 ASP HB2 H 1 2.848 0.003 . . . . . . A 13 ASP HB2 . 36158 1 89 . 1 1 13 13 ASP HB3 H 1 2.412 0.034 . . . . . . A 13 ASP HB3 . 36158 1 90 . 1 1 14 14 CYS H H 1 8.118 0.001 . . . . . . A 14 CYS H . 36158 1 91 . 1 1 14 14 CYS HA H 1 3.939 0.010 . . . . . . A 14 CYS HA . 36158 1 92 . 1 1 14 14 CYS HB2 H 1 2.555 0.009 . . . . . . A 14 CYS HB2 . 36158 1 93 . 1 1 14 14 CYS HB3 H 1 2.555 0.009 . . . . . . A 14 CYS HB3 . 36158 1 94 . 1 1 15 15 HIS H H 1 8.479 0.002 . . . . . . A 15 HIS H . 36158 1 95 . 1 1 15 15 HIS HA H 1 4.063 0.010 . . . . . . A 15 HIS HA . 36158 1 96 . 1 1 15 15 HIS HB2 H 1 3.025 0.006 . . . . . . A 15 HIS HB2 . 36158 1 97 . 1 1 15 15 HIS HB3 H 1 3.025 0.006 . . . . . . A 15 HIS HB3 . 36158 1 98 . 1 1 15 15 HIS HD2 H 1 7.104 0.002 . . . . . . A 15 HIS HD2 . 36158 1 99 . 1 1 16 16 MET H H 1 7.030 0.004 . . . . . . A 16 MET H . 36158 1 100 . 1 1 16 16 MET HA H 1 4.539 0.013 . . . . . . A 16 MET HA . 36158 1 101 . 1 1 16 16 MET HB2 H 1 1.564 0.010 . . . . . . A 16 MET HB2 . 36158 1 102 . 1 1 16 16 MET HB3 H 1 1.564 0.010 . . . . . . A 16 MET HB3 . 36158 1 103 . 1 1 16 16 MET HG2 H 1 2.221 0.009 . . . . . . A 16 MET HG2 . 36158 1 104 . 1 1 16 16 MET HG3 H 1 2.008 0.004 . . . . . . A 16 MET HG3 . 36158 1 105 . 1 1 17 17 ASN H H 1 8.312 0.001 . . . . . . A 17 ASN H . 36158 1 106 . 1 1 17 17 ASN HA H 1 3.933 0.010 . . . . . . A 17 ASN HA . 36158 1 107 . 1 1 17 17 ASN HB2 H 1 2.316 0.014 . . . . . . A 17 ASN HB2 . 36158 1 108 . 1 1 17 17 ASN HB3 H 1 2.171 0.026 . . . . . . A 17 ASN HB3 . 36158 1 109 . 1 1 17 17 ASN HD21 H 1 7.309 0.000 . . . . . . A 17 ASN HD21 . 36158 1 110 . 1 1 17 17 ASN HD22 H 1 6.759 0.002 . . . . . . A 17 ASN HD22 . 36158 1 111 . 1 1 18 18 DAL H H 1 7.422 0.003 . . . . . . A 18 DAL H . 36158 1 112 . 1 1 18 18 DAL HA H 1 3.863 0.012 . . . . . . A 18 DAL HA . 36158 1 113 . 1 1 18 18 DAL HB1 H 1 3.166 0.016 . . . . . . A 18 DAL HB1 . 36158 1 114 . 1 1 18 18 DAL HB2 H 1 2.084 0.015 . . . . . . A 18 DAL HB2 . 36158 1 115 . 1 1 19 19 PHE H H 1 8.147 0.001 . . . . . . A 19 PHE H . 36158 1 116 . 1 1 19 19 PHE HA H 1 4.373 0.013 . . . . . . A 19 PHE HA . 36158 1 117 . 1 1 19 19 PHE HB2 H 1 3.047 0.011 . . . . . . A 19 PHE HB2 . 36158 1 118 . 1 1 19 19 PHE HB3 H 1 2.793 0.003 . . . . . . A 19 PHE HB3 . 36158 1 119 . 1 1 19 19 PHE HD1 H 1 6.932 0.006 . . . . . . A 19 PHE HD1 . 36158 1 120 . 1 1 19 19 PHE HD2 H 1 6.932 0.006 . . . . . . A 19 PHE HD2 . 36158 1 121 . 1 1 19 19 PHE HE1 H 1 7.114 0.005 . . . . . . A 19 PHE HE1 . 36158 1 122 . 1 1 19 19 PHE HE2 H 1 7.114 0.005 . . . . . . A 19 PHE HE2 . 36158 1 123 . 1 1 19 19 PHE HZ H 1 7.053 0.002 . . . . . . A 19 PHE HZ . 36158 1 124 . 1 1 20 20 GLN H H 1 7.343 0.002 . . . . . . A 20 GLN H . 36158 1 125 . 1 1 20 20 GLN HA H 1 4.347 0.005 . . . . . . A 20 GLN HA . 36158 1 126 . 1 1 20 20 GLN HB2 H 1 1.627 0.000 . . . . . . A 20 GLN HB2 . 36158 1 127 . 1 1 20 20 GLN HB3 H 1 1.627 0.000 . . . . . . A 20 GLN HB3 . 36158 1 128 . 1 1 20 20 GLN HG2 H 1 1.985 0.015 . . . . . . A 20 GLN HG2 . 36158 1 129 . 1 1 20 20 GLN HG3 H 1 1.985 0.015 . . . . . . A 20 GLN HG3 . 36158 1 130 . 1 1 21 21 PHE H H 1 8.467 0.002 . . . . . . A 21 PHE H . 36158 1 131 . 1 1 21 21 PHE HA H 1 4.819 0.016 . . . . . . A 21 PHE HA . 36158 1 132 . 1 1 21 21 PHE HB2 H 1 2.268 0.012 . . . . . . A 21 PHE HB2 . 36158 1 133 . 1 1 21 21 PHE HB3 H 1 2.442 0.009 . . . . . . A 21 PHE HB3 . 36158 1 134 . 1 1 21 21 PHE HD1 H 1 6.585 0.008 . . . . . . A 21 PHE HD1 . 36158 1 135 . 1 1 21 21 PHE HD2 H 1 6.585 0.008 . . . . . . A 21 PHE HD2 . 36158 1 136 . 1 1 21 21 PHE HE1 H 1 6.938 0.009 . . . . . . A 21 PHE HE1 . 36158 1 137 . 1 1 21 21 PHE HE2 H 1 6.938 0.009 . . . . . . A 21 PHE HE2 . 36158 1 138 . 1 1 21 21 PHE HZ H 1 6.734 0.012 . . . . . . A 21 PHE HZ . 36158 1 139 . 1 1 22 22 VAL H H 1 8.704 0.004 . . . . . . A 22 VAL H . 36158 1 140 . 1 1 22 22 VAL HA H 1 3.844 0.010 . . . . . . A 22 VAL HA . 36158 1 141 . 1 1 22 22 VAL HB H 1 1.646 0.016 . . . . . . A 22 VAL HB . 36158 1 142 . 1 1 22 22 VAL HG11 H 1 0.603 0.013 . . . . . . A 22 VAL HG11 . 36158 1 143 . 1 1 22 22 VAL HG12 H 1 0.603 0.013 . . . . . . A 22 VAL HG12 . 36158 1 144 . 1 1 22 22 VAL HG13 H 1 0.603 0.013 . . . . . . A 22 VAL HG13 . 36158 1 145 . 1 1 22 22 VAL HG21 H 1 0.558 0.029 . . . . . . A 22 VAL HG21 . 36158 1 146 . 1 1 22 22 VAL HG22 H 1 0.558 0.029 . . . . . . A 22 VAL HG22 . 36158 1 147 . 1 1 22 22 VAL HG23 H 1 0.558 0.029 . . . . . . A 22 VAL HG23 . 36158 1 148 . 1 1 23 23 PHE H H 1 9.350 0.001 . . . . . . A 23 PHE H . 36158 1 149 . 1 1 23 23 PHE HA H 1 4.277 0.007 . . . . . . A 23 PHE HA . 36158 1 150 . 1 1 23 23 PHE HB2 H 1 3.215 0.006 . . . . . . A 23 PHE HB2 . 36158 1 151 . 1 1 23 23 PHE HB3 H 1 2.847 0.012 . . . . . . A 23 PHE HB3 . 36158 1 152 . 1 1 23 23 PHE HD1 H 1 7.071 0.006 . . . . . . A 23 PHE HD1 . 36158 1 153 . 1 1 23 23 PHE HD2 H 1 7.071 0.006 . . . . . . A 23 PHE HD2 . 36158 1 154 . 1 1 23 23 PHE HE1 H 1 7.168 0.000 . . . . . . A 23 PHE HE1 . 36158 1 155 . 1 1 23 23 PHE HE2 H 1 7.168 0.000 . . . . . . A 23 PHE HE2 . 36158 1 156 . 1 1 23 23 PHE HZ H 1 7.098 0.000 . . . . . . A 23 PHE HZ . 36158 1 157 . 1 1 24 24 DBU H H 1 9.347 0.002 . . . . . . A 24 DBU H . 36158 1 158 . 1 1 24 24 DBU HB H 1 6.757 0.011 . . . . . . A 24 DBU HB . 36158 1 159 . 1 1 24 24 DBU HG1 H 1 1.490 0.006 . . . . . . A 24 DBU HG1 . 36158 1 160 . 1 1 25 25 CYS H H 1 7.785 0.006 . . . . . . A 25 CYS H . 36158 1 161 . 1 1 25 25 CYS HA H 1 5.008 0.015 . . . . . . A 25 CYS HA . 36158 1 162 . 1 1 25 25 CYS HB2 H 1 3.263 0.017 . . . . . . A 25 CYS HB2 . 36158 1 163 . 1 1 25 25 CYS HB3 H 1 2.541 0.014 . . . . . . A 25 CYS HB3 . 36158 1 164 . 1 1 26 26 CYS H H 1 8.724 0.006 . . . . . . A 26 CYS H . 36158 1 165 . 1 1 26 26 CYS HA H 1 3.817 0.003 . . . . . . A 26 CYS HA . 36158 1 166 . 1 1 26 26 CYS HB2 H 1 3.072 0.020 . . . . . . A 26 CYS HB2 . 36158 1 167 . 1 1 26 26 CYS HB3 H 1 2.985 0.013 . . . . . . A 26 CYS HB3 . 36158 1 168 . 1 1 27 27 SER H H 1 8.396 0.000 . . . . . . A 27 SER H . 36158 1 169 . 1 1 27 27 SER HA H 1 4.297 0.000 . . . . . . A 27 SER HA . 36158 1 170 . 1 1 27 27 SER HB2 H 1 3.721 0.000 . . . . . . A 27 SER HB2 . 36158 1 171 . 1 1 27 27 SER HB3 H 1 3.721 0.000 . . . . . . A 27 SER HB3 . 36158 1 stop_ save_