data_30702 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30702 _Entry.Title ; Solution NMR structure of enterococcal cytolysin S (CylLS") produced by Enterococcus faecalis ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-12-30 _Entry.Accession_date 2019-12-30 _Entry.Last_release_date 2020-01-09 _Entry.Original_release_date 2020-01-09 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.6.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _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' 30702 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 S. Bobeica S. C. . . 30702 2 W. 'van der Donk' W. A. . . 30702 3 L. Zhu L. . . . 30702 4 W. Tang W. . . . 30702 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID TOXIN . 30702 'cyclic peptide' . 30702 cytolysin . 30702 lanthipeptide . 30702 'posttranslational modification' . 30702 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30702 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 23 30702 '15N chemical shifts' 16 30702 '1H chemical shifts' 135 30702 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 . . 2020-07-05 . original BMRB . 30702 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6VE9 . 30702 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30702 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 23314913 _Citation.DOI 10.1038/nchembio.1162 _Citation.Full_citation . _Citation.Title ; The sequence of the enterococcal cytolysin imparts unusual lanthionine stereochemistry. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nat. Chem. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 9 _Citation.Journal_issue 3 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1552-4469 _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 157 _Citation.Page_last 159 _Citation.Year 2013 _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 W. Tang W. . . . 30702 1 2 W. 'van der Donk' W. A. . . 30702 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30702 _Assembly.ID 1 _Assembly.Name 'enterococcal cytolysin S' _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 . . . . . . 30702 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30702 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; XXPACFXIGLGVGALFXAKF C ; _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 21 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not reported' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2037.470 _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 . ABA . 30702 1 2 . DBU . 30702 1 3 . PRO . 30702 1 4 . ALA . 30702 1 5 . CYS . 30702 1 6 . PHE . 30702 1 7 . DBU . 30702 1 8 . ILE . 30702 1 9 . GLY . 30702 1 10 . LEU . 30702 1 11 . GLY . 30702 1 12 . VAL . 30702 1 13 . GLY . 30702 1 14 . ALA . 30702 1 15 . LEU . 30702 1 16 . PHE . 30702 1 17 . DAL . 30702 1 18 . ALA . 30702 1 19 . LYS . 30702 1 20 . PHE . 30702 1 21 . CYS . 30702 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 . ABA 1 1 30702 1 . DBU 2 2 30702 1 . PRO 3 3 30702 1 . ALA 4 4 30702 1 . CYS 5 5 30702 1 . PHE 6 6 30702 1 . DBU 7 7 30702 1 . ILE 8 8 30702 1 . GLY 9 9 30702 1 . LEU 10 10 30702 1 . GLY 11 11 30702 1 . VAL 12 12 30702 1 . GLY 13 13 30702 1 . ALA 14 14 30702 1 . LEU 15 15 30702 1 . PHE 16 16 30702 1 . DAL 17 17 30702 1 . ALA 18 18 30702 1 . LYS 19 19 30702 1 . PHE 20 20 30702 1 . CYS 21 21 30702 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 30702 _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 . 1351 organism . 'Enterococcus faecalis' 'Enterococcus faecalis' . . Bacteria . Enterococcus faecalis . . . . . . . . . . . . . 30702 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 30702 _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 . 'recombinant technology' 'Escherichia coli' . . 562 Escherichia coli . . . . . . pRSFDuet-1 . . . 30702 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_ABA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ABA _Chem_comp.Entry_ID 30702 _Chem_comp.ID ABA _Chem_comp.Provenance PDB _Chem_comp.Name 'ALPHA-AMINOBUTYRIC ACID' _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code ABA _Chem_comp.PDB_code ABA _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 . _Chem_comp.One_letter_code A _Chem_comp.Three_letter_code ABA _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-/m0/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID ALA _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 1CWC _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 CCC(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.7.6 30702 ABA CC[C@@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 30702 ABA CC[C@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.385 30702 ABA CC[CH](N)C(O)=O SMILES CACTVS 3.385 30702 ABA InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1 InChI InChI 1.03 30702 ABA O=C(O)C(N)CC SMILES ACDLabs 12.01 30702 ABA QWCKQJZIFLGMSD-VKHMYHEASA-N InChIKey InChI 1.03 30702 ABA stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2S)-2-aminobutanoic acid' 'SYSTEMATIC NAME' ACDLabs 12.01 30702 ABA '(2S)-2-azanylbutanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 30702 ABA 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 . . . . 8.872 . 35.101 . 18.829 . -0.644 1.545 0.393 1 . 30702 ABA CA CA CA CA . C . . S 0 . . . 1 no no . . . . 10.112 . 35.739 . 19.276 . -0.299 0.117 0.432 2 . 30702 ABA C C C C . C . . N 0 . . . 1 no no . . . . 10.743 . 36.533 . 18.128 . 1.141 -0.063 0.030 3 . 30702 ABA O O O O . O . . N 0 . . . 1 no no . . . . 11.507 . 35.962 . 17.351 . 1.707 0.803 -0.595 4 . 30702 ABA CB CB CB CB . C . . N 0 . . . 1 no no . . . . 11.098 . 34.657 . 19.740 . -1.200 -0.651 -0.537 5 . 30702 ABA CG CG CG CG . C . . N 0 . . . 1 no no . . . . 10.518 . 33.684 . 20.758 . -2.651 -0.572 -0.057 6 . 30702 ABA OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 10.475 . 37.838 . 18.044 . 1.796 -1.186 0.364 7 . 30702 ABA H H H H . H . . N 0 . . . 1 no no . . . . 8.470 . 34.586 . 19.586 . -0.517 1.922 -0.535 8 . 30702 ABA HN2 HN2 HN2 HN2 . H . . N 0 . . . 1 no yes . . . . 8.228 . 35.802 . 18.523 . -1.586 1.699 0.720 9 . 30702 ABA HA HA HA HA . H . . N 0 . . . 1 no no . . . . 9.905 . 36.420 . 20.114 . -0.445 -0.263 1.443 10 . 30702 ABA HB3 HB3 HB3 HB3 . H . . N 0 . . . 1 no no . . . . 11.421 . 34.083 . 18.859 . -1.122 -0.213 -1.531 11 . 30702 ABA HB2 HB2 HB2 HB2 . H . . N 0 . . . 1 no no . . . . 11.968 . 35.154 . 20.194 . -0.887 -1.695 -0.574 12 . 30702 ABA HG1 HG1 HG1 HG1 . H . . N 0 . . . 1 no no . . . . 11.284 . 32.945 . 21.037 . -2.729 -1.010 0.938 13 . 30702 ABA HG3 HG3 HG3 HG3 . H . . N 0 . . . 1 no no . . . . 10.199 . 34.237 . 21.654 . -2.964 0.472 -0.020 14 . 30702 ABA HG2 HG2 HG2 HG2 . H . . N 0 . . . 1 no no . . . . 9.652 . 33.167 . 20.319 . -3.292 -1.119 -0.747 15 . 30702 ABA HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 10.956 . 38.214 . 17.317 . 2.719 -1.256 0.084 16 . 30702 ABA 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 . 30702 ABA 2 . SING N H no N 2 . 30702 ABA 3 . SING N HN2 no N 3 . 30702 ABA 4 . SING CA C no N 4 . 30702 ABA 5 . SING CA CB no N 5 . 30702 ABA 6 . SING CA HA no N 6 . 30702 ABA 7 . DOUB C O no N 7 . 30702 ABA 8 . SING C OXT no N 8 . 30702 ABA 9 . SING CB CG no N 9 . 30702 ABA 10 . SING CB HB3 no N 10 . 30702 ABA 11 . SING CB HB2 no N 11 . 30702 ABA 12 . SING CG HG1 no N 12 . 30702 ABA 13 . SING CG HG3 no N 13 . 30702 ABA 14 . SING CG HG2 no N 14 . 30702 ABA 15 . SING OXT HXT no N 15 . 30702 ABA stop_ save_ save_chem_comp_DAL _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DAL _Chem_comp.Entry_ID 30702 _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 30702 DAL C[C@@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 30702 DAL C[C@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30702 DAL C[CH](N)C(O)=O SMILES CACTVS 3.341 30702 DAL InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1 InChI InChI 1.03 30702 DAL O=C(O)C(N)C SMILES ACDLabs 10.04 30702 DAL QNAYBMKLOCPYGJ-UWTATZPHSA-N InChIKey InChI 1.03 30702 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 30702 DAL D-alanine 'SYSTEMATIC NAME' ACDLabs 10.04 30702 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 . 30702 DAL CA CA CA CA . C . . R 0 . . . 1 no no . . . . 17.495 . 30.650 . 26.346 . -0.724 0.176 0.402 2 . 30702 DAL CB CB CB CB . C . . N 0 . . . 1 no no . . . . 16.859 . 31.287 . 25.124 . -1.205 1.374 -0.420 3 . 30702 DAL C C C C . C . . N 0 . . . 1 no no . . . . 17.165 . 29.151 . 26.377 . 0.709 -0.132 0.051 4 . 30702 DAL O O O O . O . . N 0 . . . 1 no no . . . . 16.244 . 28.758 . 27.139 . 1.001 -1.213 -0.403 5 . 30702 DAL OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 17.840 . 28.394 . 25.631 . 1.660 0.795 0.243 6 . 30702 DAL H H H H . H . . N 0 . . . 1 no no . . . . 16.893 . 30.656 . 28.287 . -1.281 -1.723 0.736 7 . 30702 DAL H2 H2 H2 HN2 . H . . N 0 . . . 1 no yes . . . . 17.663 . 32.023 . 27.834 . -2.509 -0.741 0.351 8 . 30702 DAL HA HA HA HA . H . . N 0 . . . 1 no no . . . . 18.589 . 30.759 . 26.304 . -0.796 0.411 1.464 9 . 30702 DAL HB1 HB1 HB1 1HB . H . . N 0 . . . 1 no no . . . . 16.705 . 32.361 . 25.308 . -1.133 1.139 -1.481 10 . 30702 DAL HB2 HB2 HB2 2HB . H . . N 0 . . . 1 no no . . . . 17.521 . 31.155 . 24.255 . -2.241 1.597 -0.166 11 . 30702 DAL HB3 HB3 HB3 3HB . H . . N 0 . . . 1 no no . . . . 15.890 . 30.807 . 24.923 . -0.582 2.240 -0.197 12 . 30702 DAL HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 17.544 . 27.498 . 25.738 . 2.580 0.598 0.018 13 . 30702 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 . 30702 DAL 2 . SING N H no N 2 . 30702 DAL 3 . SING N H2 no N 3 . 30702 DAL 4 . SING CA CB no N 4 . 30702 DAL 5 . SING CA C no N 5 . 30702 DAL 6 . SING CA HA no N 6 . 30702 DAL 7 . SING CB HB1 no N 7 . 30702 DAL 8 . SING CB HB2 no N 8 . 30702 DAL 9 . SING CB HB3 no N 9 . 30702 DAL 10 . DOUB C O no N 10 . 30702 DAL 11 . SING C OXT no N 11 . 30702 DAL 12 . SING OXT HXT no N 12 . 30702 DAL stop_ save_ save_chem_comp_DBU _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DBU _Chem_comp.Entry_ID 30702 _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 30702 DBU CC=C(N)C(O)=O SMILES CACTVS 3.341 30702 DBU C\C=C(/N)C(O)=O SMILES_CANONICAL CACTVS 3.341 30702 DBU C\C=C(\C(=O)O)/N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30702 DBU InChI=1S/C4H7NO2/c1-2-3(5)4(6)7/h2H,5H2,1H3,(H,6,7)/b3-2- InChI InChI 1.03 30702 DBU O=C(O)C(=C/C)/N SMILES ACDLabs 10.04 30702 DBU PAWSVPVNIXFKOS-IHWYPQMZSA-N InChIKey InChI 1.03 30702 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 30702 DBU '(Z)-2-aminobut-2-enoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 30702 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 . 30702 DBU CA CA CA CA . C . . N 0 . . . 1 no no . . . . -0.171 . 23.187 . 6.670 . 2.034 1.474 -1.063 2 . 30702 DBU CB CB CB CB . C . . N 0 . . . 1 no no . . . . 0.511 . 24.230 . 6.180 . 2.118 0.311 -0.392 3 . 30702 DBU CG CG CG CG . C . . N 0 . . . 1 no no . . . . 1.866 . 23.988 . 5.602 . 0.973 -0.465 0.179 4 . 30702 DBU C C C C . C . . N 0 . . . 1 no no . . . . -1.563 . 23.412 . 7.240 . 3.331 2.048 -1.531 5 . 30702 DBU O O O O . O . . N 0 . . . 1 no no . . . . -1.783 . 24.276 . 8.088 . 4.435 1.555 -1.357 6 . 30702 DBU OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . . . . . . . 3.131 3.215 -2.192 7 . 30702 DBU H H H H . H . . N 0 . . . 1 no no . . . . -0.149 . 21.123 . 6.993 . 0.983 3.094 -1.718 8 . 30702 DBU H2 H2 H2 H2 . H . . N 0 . . . 1 no yes . . . . 1.286 . 21.940 . 7.067 . 0.016 1.735 -1.190 9 . 30702 DBU HB HB HB 1HB . H . . N 0 . . . 1 no no . . . . -0.022 . 25.142 . 5.956 . 3.088 -0.152 -0.221 10 . 30702 DBU HG1 HG1 HG1 1HG . H . . N 0 . . . 1 no no . . . . 2.615 . 24.111 . 6.366 . 0.000 0.000 -0.000 11 . 30702 DBU HG2 HG2 HG2 2HG . H . . N 0 . . . 1 no no . . . . 2.041 . 24.695 . 4.802 . 1.102 -0.569 1.261 12 . 30702 DBU HG3 HG3 HG3 3HG . H . . N 0 . . . 1 no no . . . . 1.922 . 22.983 . 5.214 . 0.952 -1.467 -0.260 13 . 30702 DBU HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . . . . . . . 3.973 3.607 -2.507 14 . 30702 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 . 30702 DBU 2 . SING N H no N 2 . 30702 DBU 3 . SING N H2 no N 3 . 30702 DBU 4 . DOUB CA CB no Z 4 . 30702 DBU 5 . SING CA C no N 5 . 30702 DBU 6 . SING CB CG no N 6 . 30702 DBU 7 . SING CB HB no N 7 . 30702 DBU 8 . SING CG HG1 no N 8 . 30702 DBU 9 . SING CG HG2 no N 9 . 30702 DBU 10 . SING CG HG3 no N 10 . 30702 DBU 11 . DOUB C O no N 11 . 30702 DBU 12 . SING C OXT no N 12 . 30702 DBU 13 . SING OXT HXT no N 13 . 30702 DBU stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30702 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.0 mM [U-99% 13C; U-99% 15N] Cytolysin S, methanol' _Sample.Aggregate_sample_number . _Sample.Solvent_system methanol _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 'Cytolysin S' '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 1.0 . . mM 0.2 . . . 30702 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 30702 _Sample.ID 2 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.0 mM Cytolysin S, CD3OH' _Sample.Aggregate_sample_number . _Sample.Solvent_system CD3OH _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 'Cytolysin S' 'natural abundance' . . 1 $entity_1 . . 1.0 . . mM 0.2 . . . 30702 2 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 30702 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6 0.1 pH 30702 1 pressure 1 0.001 atm 30702 1 temperature 277 0.1 K 30702 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 30702 _Sample_condition_list.ID 2 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6 0.1 pH 30702 2 pressure 1 0.001 atm 30702 2 temperature 277 0.1 K 30702 2 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30702 _Software.ID 1 _Software.Type . _Software.Name Sparky _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 30702 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 30702 1 . 'data analysis' 30702 1 . 'peak picking' 30702 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30702 _Software.ID 2 _Software.Type . _Software.Name NMRDraw _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 30702 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'data analysis' 30702 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30702 _Software.ID 3 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 30702 3 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . processing 30702 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30702 _Software.ID 4 _Software.Type . _Software.Name 'X-PLOR NIH' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 30702 4 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . refinement 30702 4 . 'structure calculation' 30702 4 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 30702 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 30702 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Agilent _NMR_spectrometer.Model VNMRS _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 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 30702 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Varian INOVA . 600 . . . 30702 1 2 NMR_spectrometer_2 Agilent VNMRS . 750 . . . 30702 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 30702 _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 . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30702 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30702 1 3 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30702 1 4 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30702 1 5 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30702 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 30702 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.25144953 . . . . . 30702 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 30702 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.10132912 . . . . . 30702 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 30702 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.01 _Assigned_chem_shift_list.Chem_shift_13C_err 0.1 _Assigned_chem_shift_list.Chem_shift_15N_err 0.1 _Assigned_chem_shift_list.Chem_shift_31P_err 0 _Assigned_chem_shift_list.Chem_shift_2H_err 0 _Assigned_chem_shift_list.Chem_shift_19F_err 0 _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' . . . 30702 1 2 '2D 1H-1H NOESY' . . . 30702 1 3 '3D HNCACB' . . . 30702 1 4 '3D HN(CO)CA' . . . 30702 1 5 '2D 1H-15N HSQC' . . . 30702 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 ABA HA H 1 4.255 0.000 . 1 . . . . A 1 ABA HA . 30702 1 2 . 1 . 1 1 1 ABA HB2 H 1 3.854 0.001 . 1 . . . . A 1 ABA HB2 . 30702 1 3 . 1 . 1 1 1 ABA HG1 H 1 1.408 0.002 . 1 . . . . A 1 ABA HG1 . 30702 1 4 . 1 . 1 1 1 ABA HG2 H 1 1.408 0.002 . 1 . . . . A 1 ABA HG2 . 30702 1 5 . 1 . 1 1 1 ABA HG3 H 1 1.408 0.002 . 1 . . . . A 1 ABA HG3 . 30702 1 6 . 1 . 1 2 2 DBU HB H 1 5.929 0.002 . 1 . . . . A 2 DBU HB . 30702 1 7 . 1 . 1 2 2 DBU HG1 H 1 1.829 0.002 . 1 . . . . A 2 DBU HG1 . 30702 1 8 . 1 . 1 2 2 DBU HG2 H 1 1.829 0.002 . 1 . . . . A 2 DBU HG2 . 30702 1 9 . 1 . 1 2 2 DBU HG3 H 1 1.829 0.002 . 1 . . . . A 2 DBU HG3 . 30702 1 10 . 1 . 1 3 3 PRO HA H 1 4.418 0.002 . 1 . . . . A 3 PRO HA . 30702 1 11 . 1 . 1 3 3 PRO HB2 H 1 2.127 0.002 . 2 . . . . A 3 PRO HB2 . 30702 1 12 . 1 . 1 3 3 PRO HB3 H 1 2.415 0.001 . 2 . . . . A 3 PRO HB3 . 30702 1 13 . 1 . 1 3 3 PRO HG2 H 1 2.073 0.003 . 2 . . . . A 3 PRO HG2 . 30702 1 14 . 1 . 1 3 3 PRO HG3 H 1 2.073 0.003 . 2 . . . . A 3 PRO HG3 . 30702 1 15 . 1 . 1 3 3 PRO HD2 H 1 3.768 0.002 . 2 . . . . A 3 PRO HD2 . 30702 1 16 . 1 . 1 3 3 PRO HD3 H 1 3.977 0.002 . 2 . . . . A 3 PRO HD3 . 30702 1 17 . 1 . 1 4 4 ALA H H 1 8.209 0.014 . 1 . . . . A 4 ALA H . 30702 1 18 . 1 . 1 4 4 ALA HA H 1 4.258 0.001 . 1 . . . . A 4 ALA HA . 30702 1 19 . 1 . 1 4 4 ALA HB1 H 1 1.512 0.003 . 1 . . . . A 4 ALA HB1 . 30702 1 20 . 1 . 1 4 4 ALA HB2 H 1 1.512 0.003 . 1 . . . . A 4 ALA HB2 . 30702 1 21 . 1 . 1 4 4 ALA HB3 H 1 1.512 0.003 . 1 . . . . A 4 ALA HB3 . 30702 1 22 . 1 . 1 5 5 CYS H H 1 7.846 0.003 . 1 . . . . A 5 CYS H . 30702 1 23 . 1 . 1 5 5 CYS HA H 1 4.449 0.005 . 1 . . . . A 5 CYS HA . 30702 1 24 . 1 . 1 5 5 CYS HB2 H 1 2.610 0.003 . 2 . . . . A 5 CYS HB2 . 30702 1 25 . 1 . 1 5 5 CYS HB3 H 1 3.329 0.004 . 2 . . . . A 5 CYS HB3 . 30702 1 26 . 1 . 1 5 5 CYS N N 15 114.659 0.000 . 1 . . . . A 5 CYS N . 30702 1 27 . 1 . 1 6 6 PHE H H 1 8.170 0.002 . 1 . . . . A 6 PHE H . 30702 1 28 . 1 . 1 6 6 PHE HA H 1 4.393 0.004 . 1 . . . . A 6 PHE HA . 30702 1 29 . 1 . 1 6 6 PHE HB2 H 1 3.216 0.004 . 2 . . . . A 6 PHE HB2 . 30702 1 30 . 1 . 1 6 6 PHE HB3 H 1 3.295 0.005 . 2 . . . . A 6 PHE HB3 . 30702 1 31 . 1 . 1 6 6 PHE HD1 H 1 7.270 0.003 . 3 . . . . A 6 PHE HD1 . 30702 1 32 . 1 . 1 6 6 PHE HD2 H 1 7.270 0.003 . 3 . . . . A 6 PHE HD2 . 30702 1 33 . 1 . 1 6 6 PHE HE1 H 1 7.260 0.022 . 3 . . . . A 6 PHE HE1 . 30702 1 34 . 1 . 1 6 6 PHE HE2 H 1 7.260 0.022 . 3 . . . . A 6 PHE HE2 . 30702 1 35 . 1 . 1 6 6 PHE HZ H 1 7.209 0.003 . 1 . . . . A 6 PHE HZ . 30702 1 36 . 1 . 1 6 6 PHE CA C 13 60.592 0.000 . 1 . . . . A 6 PHE CA . 30702 1 37 . 1 . 1 6 6 PHE CB C 13 38.876 0.000 . 1 . . . . A 6 PHE CB . 30702 1 38 . 1 . 1 6 6 PHE N N 15 119.646 0.000 . 1 . . . . A 6 PHE N . 30702 1 39 . 1 . 1 7 7 DBU H H 1 9.428 0.003 . 1 . . . . A 7 DBU H . 30702 1 40 . 1 . 1 7 7 DBU N N 15 118.359 0.028 . 1 . . . . A 7 DBU N . 30702 1 41 . 1 . 1 7 7 DBU HB H 1 6.295 0.002 . 1 . . . . A 7 DBU HB . 30702 1 42 . 1 . 1 7 7 DBU HG1 H 1 1.670 0.004 . 1 . . . . A 7 DBU HG1 . 30702 1 43 . 1 . 1 7 7 DBU HG2 H 1 1.670 0.004 . 1 . . . . A 7 DBU HG2 . 30702 1 44 . 1 . 1 7 7 DBU HG3 H 1 1.670 0.004 . 1 . . . . A 7 DBU HG3 . 30702 1 45 . 1 . 1 8 8 ILE H H 1 7.891 0.004 . 1 . . . . A 8 ILE H . 30702 1 46 . 1 . 1 8 8 ILE HA H 1 3.906 0.002 . 1 . . . . A 8 ILE HA . 30702 1 47 . 1 . 1 8 8 ILE HB H 1 2.045 0.002 . 1 . . . . A 8 ILE HB . 30702 1 48 . 1 . 1 8 8 ILE HG12 H 1 1.286 0.119 . 2 . . . . A 8 ILE HG12 . 30702 1 49 . 1 . 1 8 8 ILE HG13 H 1 1.816 0.003 . 2 . . . . A 8 ILE HG13 . 30702 1 50 . 1 . 1 8 8 ILE HG21 H 1 1.122 0.137 . 1 . . . . A 8 ILE HG21 . 30702 1 51 . 1 . 1 8 8 ILE HG22 H 1 1.122 0.137 . 1 . . . . A 8 ILE HG22 . 30702 1 52 . 1 . 1 8 8 ILE HG23 H 1 1.122 0.137 . 1 . . . . A 8 ILE HG23 . 30702 1 53 . 1 . 1 8 8 ILE HD11 H 1 0.949 0.009 . 1 . . . . A 8 ILE HD11 . 30702 1 54 . 1 . 1 8 8 ILE HD12 H 1 0.949 0.009 . 1 . . . . A 8 ILE HD12 . 30702 1 55 . 1 . 1 8 8 ILE HD13 H 1 0.949 0.009 . 1 . . . . A 8 ILE HD13 . 30702 1 56 . 1 . 1 8 8 ILE CA C 13 64.352 0.000 . 1 . . . . A 8 ILE CA . 30702 1 57 . 1 . 1 8 8 ILE CB C 13 37.562 0.000 . 1 . . . . A 8 ILE CB . 30702 1 58 . 1 . 1 8 8 ILE N N 15 119.348 0.029 . 1 . . . . A 8 ILE N . 30702 1 59 . 1 . 1 9 9 GLY H H 1 8.067 0.006 . 1 . . . . A 9 GLY H . 30702 1 60 . 1 . 1 9 9 GLY HA2 H 1 3.713 0.003 . 2 . . . . A 9 GLY HA2 . 30702 1 61 . 1 . 1 9 9 GLY HA3 H 1 3.873 0.004 . 2 . . . . A 9 GLY HA3 . 30702 1 62 . 1 . 1 9 9 GLY CA C 13 46.809 0.033 . 1 . . . . A 9 GLY CA . 30702 1 63 . 1 . 1 10 10 LEU H H 1 8.071 0.006 . 1 . . . . A 10 LEU H . 30702 1 64 . 1 . 1 10 10 LEU HA H 1 4.076 0.004 . 1 . . . . A 10 LEU HA . 30702 1 65 . 1 . 1 10 10 LEU HB2 H 1 1.564 0.000 . 2 . . . . A 10 LEU HB2 . 30702 1 66 . 1 . 1 10 10 LEU HB3 H 1 1.910 0.000 . 2 . . . . A 10 LEU HB3 . 30702 1 67 . 1 . 1 10 10 LEU HG H 1 1.435 0.003 . 1 . . . . A 10 LEU HG . 30702 1 68 . 1 . 1 10 10 LEU HD11 H 1 0.768 0.004 . 2 . . . . A 10 LEU HD11 . 30702 1 69 . 1 . 1 10 10 LEU HD12 H 1 0.768 0.004 . 2 . . . . A 10 LEU HD12 . 30702 1 70 . 1 . 1 10 10 LEU HD13 H 1 0.768 0.004 . 2 . . . . A 10 LEU HD13 . 30702 1 71 . 1 . 1 10 10 LEU CA C 13 57.199 0.023 . 1 . . . . A 10 LEU CA . 30702 1 72 . 1 . 1 10 10 LEU CB C 13 41.784 0.046 . 1 . . . . A 10 LEU CB . 30702 1 73 . 1 . 1 10 10 LEU N N 15 120.310 0.018 . 1 . . . . A 10 LEU N . 30702 1 74 . 1 . 1 11 11 GLY H H 1 8.285 0.002 . 1 . . . . A 11 GLY H . 30702 1 75 . 1 . 1 11 11 GLY HA2 H 1 3.794 0.005 . 2 . . . . A 11 GLY HA2 . 30702 1 76 . 1 . 1 11 11 GLY HA3 H 1 3.919 0.006 . 2 . . . . A 11 GLY HA3 . 30702 1 77 . 1 . 1 11 11 GLY CA C 13 46.856 0.032 . 1 . . . . A 11 GLY CA . 30702 1 78 . 1 . 1 11 11 GLY N N 15 106.677 0.028 . 1 . . . . A 11 GLY N . 30702 1 79 . 1 . 1 12 12 VAL H H 1 8.483 0.002 . 1 . . . . A 12 VAL H . 30702 1 80 . 1 . 1 12 12 VAL HA H 1 3.701 0.002 . 1 . . . . A 12 VAL HA . 30702 1 81 . 1 . 1 12 12 VAL HB H 1 2.203 0.002 . 1 . . . . A 12 VAL HB . 30702 1 82 . 1 . 1 12 12 VAL HG11 H 1 1.108 0.002 . 1 . . . . A 12 VAL HG11 . 30702 1 83 . 1 . 1 12 12 VAL HG12 H 1 1.108 0.002 . 1 . . . . A 12 VAL HG12 . 30702 1 84 . 1 . 1 12 12 VAL HG13 H 1 1.108 0.002 . 1 . . . . A 12 VAL HG13 . 30702 1 85 . 1 . 1 12 12 VAL HG21 H 1 0.982 0.002 . 1 . . . . A 12 VAL HG21 . 30702 1 86 . 1 . 1 12 12 VAL HG22 H 1 0.982 0.002 . 1 . . . . A 12 VAL HG22 . 30702 1 87 . 1 . 1 12 12 VAL HG23 H 1 0.982 0.002 . 1 . . . . A 12 VAL HG23 . 30702 1 88 . 1 . 1 12 12 VAL CA C 13 66.579 0.000 . 1 . . . . A 12 VAL CA . 30702 1 89 . 1 . 1 12 12 VAL CB C 13 31.454 0.000 . 1 . . . . A 12 VAL CB . 30702 1 90 . 1 . 1 12 12 VAL N N 15 120.477 0.023 . 1 . . . . A 12 VAL N . 30702 1 91 . 1 . 1 13 13 GLY H H 1 8.592 0.004 . 1 . . . . A 13 GLY H . 30702 1 92 . 1 . 1 13 13 GLY HA2 H 1 3.833 0.004 . 2 . . . . A 13 GLY HA2 . 30702 1 93 . 1 . 1 13 13 GLY HA3 H 1 3.950 0.004 . 2 . . . . A 13 GLY HA3 . 30702 1 94 . 1 . 1 13 13 GLY CA C 13 47.125 0.036 . 1 . . . . A 13 GLY CA . 30702 1 95 . 1 . 1 13 13 GLY N N 15 107.079 0.010 . 1 . . . . A 13 GLY N . 30702 1 96 . 1 . 1 14 14 ALA H H 1 8.439 0.003 . 1 . . . . A 14 ALA H . 30702 1 97 . 1 . 1 14 14 ALA HA H 1 4.235 0.001 . 1 . . . . A 14 ALA HA . 30702 1 98 . 1 . 1 14 14 ALA HB1 H 1 1.564 0.001 . 1 . . . . A 14 ALA HB1 . 30702 1 99 . 1 . 1 14 14 ALA HB2 H 1 1.564 0.001 . 1 . . . . A 14 ALA HB2 . 30702 1 100 . 1 . 1 14 14 ALA HB3 H 1 1.564 0.001 . 1 . . . . A 14 ALA HB3 . 30702 1 101 . 1 . 1 14 14 ALA CA C 13 54.945 0.000 . 1 . . . . A 14 ALA CA . 30702 1 102 . 1 . 1 14 14 ALA CB C 13 17.774 0.000 . 1 . . . . A 14 ALA CB . 30702 1 103 . 1 . 1 14 14 ALA N N 15 123.652 0.014 . 1 . . . . A 14 ALA N . 30702 1 104 . 1 . 1 15 15 LEU H H 1 8.081 0.002 . 1 . . . . A 15 LEU H . 30702 1 105 . 1 . 1 15 15 LEU HA H 1 4.068 0.004 . 1 . . . . A 15 LEU HA . 30702 1 106 . 1 . 1 15 15 LEU HB2 H 1 1.797 0.048 . 2 . . . . A 15 LEU HB2 . 30702 1 107 . 1 . 1 15 15 LEU HB3 H 1 1.902 0.023 . 2 . . . . A 15 LEU HB3 . 30702 1 108 . 1 . 1 15 15 LEU HG H 1 1.665 0.004 . 1 . . . . A 15 LEU HG . 30702 1 109 . 1 . 1 15 15 LEU HD11 H 1 0.939 0.003 . 2 . . . . A 15 LEU HD11 . 30702 1 110 . 1 . 1 15 15 LEU HD12 H 1 0.939 0.003 . 2 . . . . A 15 LEU HD12 . 30702 1 111 . 1 . 1 15 15 LEU HD13 H 1 0.939 0.003 . 2 . . . . A 15 LEU HD13 . 30702 1 112 . 1 . 1 15 15 LEU HD21 H 1 0.906 0.002 . 2 . . . . A 15 LEU HD21 . 30702 1 113 . 1 . 1 15 15 LEU HD22 H 1 0.906 0.002 . 2 . . . . A 15 LEU HD22 . 30702 1 114 . 1 . 1 15 15 LEU HD23 H 1 0.906 0.002 . 2 . . . . A 15 LEU HD23 . 30702 1 115 . 1 . 1 15 15 LEU CA C 13 57.473 0.000 . 1 . . . . A 15 LEU CA . 30702 1 116 . 1 . 1 15 15 LEU CB C 13 41.700 0.000 . 1 . . . . A 15 LEU CB . 30702 1 117 . 1 . 1 15 15 LEU N N 15 118.460 0.010 . 1 . . . . A 15 LEU N . 30702 1 118 . 1 . 1 16 16 PHE H H 1 8.580 0.003 . 1 . . . . A 16 PHE H . 30702 1 119 . 1 . 1 16 16 PHE HA H 1 4.176 0.002 . 1 . . . . A 16 PHE HA . 30702 1 120 . 1 . 1 16 16 PHE HB2 H 1 3.226 0.004 . 2 . . . . A 16 PHE HB2 . 30702 1 121 . 1 . 1 16 16 PHE HB3 H 1 3.330 0.006 . 2 . . . . A 16 PHE HB3 . 30702 1 122 . 1 . 1 16 16 PHE HD1 H 1 7.336 0.002 . 3 . . . . A 16 PHE HD1 . 30702 1 123 . 1 . 1 16 16 PHE HD2 H 1 7.336 0.002 . 3 . . . . A 16 PHE HD2 . 30702 1 124 . 1 . 1 16 16 PHE HE1 H 1 7.187 0.003 . 3 . . . . A 16 PHE HE1 . 30702 1 125 . 1 . 1 16 16 PHE HE2 H 1 7.187 0.003 . 3 . . . . A 16 PHE HE2 . 30702 1 126 . 1 . 1 16 16 PHE HZ H 1 7.088 0.001 . 1 . . . . A 16 PHE HZ . 30702 1 127 . 1 . 1 16 16 PHE CA C 13 62.065 0.000 . 1 . . . . A 16 PHE CA . 30702 1 128 . 1 . 1 16 16 PHE CB C 13 39.303 0.000 . 1 . . . . A 16 PHE CB . 30702 1 129 . 1 . 1 16 16 PHE N N 15 118.565 0.014 . 1 . . . . A 16 PHE N . 30702 1 130 . 1 . 1 17 17 DAL H H 1 9.188 0.001 . 1 . . . . A 17 DAL H . 30702 1 131 . 1 . 1 17 17 DAL N N 15 121.042 0.010 . 1 . . . . A 17 DAL N . 30702 1 132 . 1 . 1 17 17 DAL HA H 1 4.025 0.004 . 1 . . . . A 17 DAL HA . 30702 1 133 . 1 . 1 17 17 DAL HB1 H 1 2.677 0.006 . 2 . . . . A 17 DAL HB1 . 30702 1 134 . 1 . 1 17 17 DAL HB2 H 1 2.677 0.006 . 2 . . . . A 17 DAL HB2 . 30702 1 135 . 1 . 1 18 18 ALA H H 1 8.590 0.003 . 1 . . . . A 18 ALA H . 30702 1 136 . 1 . 1 18 18 ALA HA H 1 3.971 0.002 . 1 . . . . A 18 ALA HA . 30702 1 137 . 1 . 1 18 18 ALA HB1 H 1 1.486 0.001 . 1 . . . . A 18 ALA HB1 . 30702 1 138 . 1 . 1 18 18 ALA HB2 H 1 1.486 0.001 . 1 . . . . A 18 ALA HB2 . 30702 1 139 . 1 . 1 18 18 ALA HB3 H 1 1.486 0.001 . 1 . . . . A 18 ALA HB3 . 30702 1 140 . 1 . 1 18 18 ALA CA C 13 55.200 0.000 . 1 . . . . A 18 ALA CA . 30702 1 141 . 1 . 1 18 18 ALA CB C 13 17.741 0.000 . 1 . . . . A 18 ALA CB . 30702 1 142 . 1 . 1 18 18 ALA N N 15 122.154 0.000 . 1 . . . . A 18 ALA N . 30702 1 143 . 1 . 1 19 19 LYS H H 1 7.252 0.003 . 1 . . . . A 19 LYS H . 30702 1 144 . 1 . 1 19 19 LYS HA H 1 4.045 0.005 . 1 . . . . A 19 LYS HA . 30702 1 145 . 1 . 1 19 19 LYS HB2 H 1 1.235 0.002 . 2 . . . . A 19 LYS HB2 . 30702 1 146 . 1 . 1 19 19 LYS HB3 H 1 1.235 0.002 . 2 . . . . A 19 LYS HB3 . 30702 1 147 . 1 . 1 19 19 LYS HG2 H 1 0.794 0.008 . 2 . . . . A 19 LYS HG2 . 30702 1 148 . 1 . 1 19 19 LYS HG3 H 1 0.932 0.005 . 2 . . . . A 19 LYS HG3 . 30702 1 149 . 1 . 1 19 19 LYS HD2 H 1 1.400 0.005 . 2 . . . . A 19 LYS HD2 . 30702 1 150 . 1 . 1 19 19 LYS HD3 H 1 1.400 0.005 . 2 . . . . A 19 LYS HD3 . 30702 1 151 . 1 . 1 19 19 LYS HE2 H 1 2.707 0.002 . 2 . . . . A 19 LYS HE2 . 30702 1 152 . 1 . 1 19 19 LYS HE3 H 1 2.707 0.002 . 2 . . . . A 19 LYS HE3 . 30702 1 153 . 1 . 1 19 19 LYS HZ1 H 1 7.753 0.002 . 4 . . . . A 19 LYS HZ1 . 30702 1 154 . 1 . 1 19 19 LYS HZ2 H 1 7.753 0.002 . 4 . . . . A 19 LYS HZ2 . 30702 1 155 . 1 . 1 19 19 LYS HZ3 H 1 7.753 0.002 . 4 . . . . A 19 LYS HZ3 . 30702 1 156 . 1 . 1 19 19 LYS CA C 13 57.320 0.000 . 1 . . . . A 19 LYS CA . 30702 1 157 . 1 . 1 19 19 LYS CB C 13 33.630 0.000 . 1 . . . . A 19 LYS CB . 30702 1 158 . 1 . 1 19 19 LYS N N 15 111.687 0.008 . 1 . . . . A 19 LYS N . 30702 1 159 . 1 . 1 20 20 PHE H H 1 8.038 0.004 . 1 . . . . A 20 PHE H . 30702 1 160 . 1 . 1 20 20 PHE HA H 1 4.849 0.002 . 1 . . . . A 20 PHE HA . 30702 1 161 . 1 . 1 20 20 PHE HB2 H 1 2.091 0.002 . 2 . . . . A 20 PHE HB2 . 30702 1 162 . 1 . 1 20 20 PHE HB3 H 1 3.172 0.003 . 2 . . . . A 20 PHE HB3 . 30702 1 163 . 1 . 1 20 20 PHE HD1 H 1 6.918 0.002 . 3 . . . . A 20 PHE HD1 . 30702 1 164 . 1 . 1 20 20 PHE HD2 H 1 6.918 0.002 . 3 . . . . A 20 PHE HD2 . 30702 1 165 . 1 . 1 20 20 PHE HE1 H 1 7.135 0.003 . 3 . . . . A 20 PHE HE1 . 30702 1 166 . 1 . 1 20 20 PHE HE2 H 1 7.135 0.003 . 3 . . . . A 20 PHE HE2 . 30702 1 167 . 1 . 1 20 20 PHE CA C 13 57.409 0.000 . 1 . . . . A 20 PHE CA . 30702 1 168 . 1 . 1 20 20 PHE CB C 13 41.142 0.000 . 1 . . . . A 20 PHE CB . 30702 1 169 . 1 . 1 20 20 PHE N N 15 111.792 0.006 . 1 . . . . A 20 PHE N . 30702 1 170 . 1 . 1 21 21 CYS H H 1 9.333 0.002 . 1 . . . . A 21 CYS H . 30702 1 171 . 1 . 1 21 21 CYS HA H 1 4.493 0.002 . 1 . . . . A 21 CYS HA . 30702 1 172 . 1 . 1 21 21 CYS HB2 H 1 2.665 0.002 . 2 . . . . A 21 CYS HB2 . 30702 1 173 . 1 . 1 21 21 CYS HB3 H 1 3.636 0.003 . 2 . . . . A 21 CYS HB3 . 30702 1 174 . 1 . 1 21 21 CYS N N 15 120.491 0.075 . 1 . . . . A 21 CYS N . 30702 1 stop_ save_