data_19275 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19275 _Entry.Title ; Solution Structure and Activity Study of Bovicin HJ50, a Particular Type AII Lantibiotic ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2013-05-29 _Entry.Accession_date 2013-05-29 _Entry.Last_release_date 2014-05-20 _Entry.Original_release_date 2014-05-20 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Jie Zhang . . . 19275 2 Yingang Feng . . . 19275 3 Jinfeng Wang . . . 19275 4 Jin Zhong . . . 19275 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 19275 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID lantibiotic . 19275 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19275 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 106 19275 '1H chemical shifts' 219 19275 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 . . 2014-05-20 2013-05-29 original author . 19275 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 19275 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 24814218 _Citation.Full_citation . _Citation.Title 'Type AII Lantibiotic Bovicin HJ50 with a Rare Disulfide Bond: Structure, Structure-Activity Relationships and Mode of Action' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biochem. J.' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year 2014 _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.Entry_ID _Citation_author.Citation_ID 1 Jie Zhang . . . 19275 1 2 Yingang Feng . . . 19275 1 3 Jinfeng Wang . . . 19275 1 4 Jin Zhong . . . 19275 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19275 _Assembly.ID 1 _Assembly.Name 'Bovicin HJ50' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'Bovicin HJ50' 1 $entity_1 A . yes native no no . . . 19275 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_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_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 covalent single . 1 . 1 DBB 8 8 CB . 1 . 1 CYS 13 13 SG . . . . . . . . . . 19275 1 2 covalent single . 1 . 1 DBB 10 10 CB . 1 . 1 CYS 32 32 SG . . . . . . . . . . 19275 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 19275 _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 ; ADRGWIKXLXKDCPNVISSI CAGTIITACKNCA ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 33 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'disulfide and other bound' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3156.733 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details ADRGWIK(DBB)L(DBB)KDCPNVISSICAGTIITACKNCA _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 2M8V . "Solution Structure And Activity Study Of Bovicin Hj50, A Particular Type Aii Lantibiotic" . . . . . 100.00 33 100.00 100.00 1.68e-11 . . . . 19275 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 . ALA . 19275 1 2 . ASP . 19275 1 3 . ARG . 19275 1 4 . GLY . 19275 1 5 . TRP . 19275 1 6 . ILE . 19275 1 7 . LYS . 19275 1 8 . DBB . 19275 1 9 . LEU . 19275 1 10 . DBB . 19275 1 11 . LYS . 19275 1 12 . ASP . 19275 1 13 . CYS . 19275 1 14 . PRO . 19275 1 15 . ASN . 19275 1 16 . VAL . 19275 1 17 . ILE . 19275 1 18 . SER . 19275 1 19 . SER . 19275 1 20 . ILE . 19275 1 21 . CYS . 19275 1 22 . ALA . 19275 1 23 . GLY . 19275 1 24 . THR . 19275 1 25 . ILE . 19275 1 26 . ILE . 19275 1 27 . THR . 19275 1 28 . ALA . 19275 1 29 . CYS . 19275 1 30 . LYS . 19275 1 31 . ASN . 19275 1 32 . CYS . 19275 1 33 . ALA . 19275 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 . ALA 1 1 19275 1 . ASP 2 2 19275 1 . ARG 3 3 19275 1 . GLY 4 4 19275 1 . TRP 5 5 19275 1 . ILE 6 6 19275 1 . LYS 7 7 19275 1 . DBB 8 8 19275 1 . LEU 9 9 19275 1 . DBB 10 10 19275 1 . LYS 11 11 19275 1 . ASP 12 12 19275 1 . CYS 13 13 19275 1 . PRO 14 14 19275 1 . ASN 15 15 19275 1 . VAL 16 16 19275 1 . ILE 17 17 19275 1 . SER 18 18 19275 1 . SER 19 19 19275 1 . ILE 20 20 19275 1 . CYS 21 21 19275 1 . ALA 22 22 19275 1 . GLY 23 23 19275 1 . THR 24 24 19275 1 . ILE 25 25 19275 1 . ILE 26 26 19275 1 . THR 27 27 19275 1 . ALA 28 28 19275 1 . CYS 29 29 19275 1 . LYS 30 30 19275 1 . ASN 31 31 19275 1 . CYS 32 32 19275 1 . ALA 33 33 19275 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 19275 _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.Subvariant _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.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 1335 organism . 'Streptococcus bovis' 'Streptococcus equinus' . . Bacteria . Streptococcus bovis HJ50 . . . . . . . . . . . . . . . . . . . . 19275 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 19275 _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_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _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.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pET-bovAM . . . . . . 19275 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_DBB _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DBB _Chem_comp.Entry_ID 19275 _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 . _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 DBB _Chem_comp.Number_atoms_all 16 _Chem_comp.Number_atoms_nh 7 _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' 1.5.0 19275 DBB CC[C@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 19275 DBB CC[C@@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 19275 DBB CC[CH](N)C(O)=O SMILES CACTVS 3.341 19275 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 19275 DBB O=C(O)C(N)CC SMILES ACDLabs 10.04 19275 DBB QWCKQJZIFLGMSD-GSVOUGTGSA-N InChIKey InChI 1.03 19275 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 10.04 19275 DBB '(2R)-2-aminobutanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 19275 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 . 19275 DBB CA CA CA CA . C . . R 0 . . . 1 no no . . . . 1.376 . -4.454 . 0.879 . 0.310 0.125 0.428 2 . 19275 DBB C C C C . C . . N 0 . . . 1 no no . . . . 2.688 . -4.993 . 0.220 . -1.126 -0.083 0.022 3 . 19275 DBB O O O O . O . . N 0 . . . 1 no no . . . . 3.618 . -5.345 . 0.954 . -1.702 0.765 -0.617 4 . 19275 DBB CB CB CB CB . C . . N 0 . . . 1 no no . . . . 1.654 . -3.558 . 2.132 . 1.226 -0.645 -0.525 5 . 19275 DBB CG CG CG CG . C . . N 0 . . . 1 no no . . . . 0.409 . -3.428 . 3.048 . 2.674 -0.536 -0.041 6 . 19275 DBB OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 2.768 . -5.110 . -1.124 . -1.766 -1.210 0.371 7 . 19275 DBB H H H H . H . . N 0 . . . 1 no no . . . . 0.314 . -2.730 . 0.561 . 0.506 1.918 -0.564 8 . 19275 DBB H1 H1 H1 H1 . H . . N 0 . . . 1 no no . . . . 0.978 . -3.346 . -0.798 . 0.087 2.079 1.037 9 . 19275 DBB HA HA HA HA . H . . N 0 . . . 1 no no . . . . 0.872 . -5.410 . 1.082 . 0.456 -0.239 1.445 10 . 19275 DBB HB2 HB2 HB2 HB2 . H . . N 0 . . . 1 no no . . . . 2.470 . -4.012 . 2.713 . 0.928 -1.693 -0.548 11 . 19275 DBB HB3 HB3 HB3 HB3 . H . . N 0 . . . 1 no no . . . . 1.920 . -2.552 . 1.777 . 1.146 -0.222 -1.527 12 . 19275 DBB HG1 HG1 HG1 HG1 . H . . N 0 . . . 1 no no . . . . 0.729 . -3.397 . 4.100 . 2.971 0.512 -0.018 13 . 19275 DBB HG2 HG2 HG2 HG2 . H . . N 0 . . . 1 no no . . . . -0.132 . -2.502 . 2.802 . 2.754 -0.959 0.961 14 . 19275 DBB HG3 HG3 HG3 HG3 . H . . N 0 . . . 1 no no . . . . -0.253 . -4.292 . 2.891 . 3.326 -1.085 -0.720 15 . 19275 DBB HXT HXT HXT HXT . H . . N 0 . . . 1 no no . . . . 3.609 . -5.484 . -1.360 . -2.686 -1.298 0.088 16 . 19275 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 . 19275 DBB 2 . SING CA C no N 2 . 19275 DBB 3 . SING CA CB no N 3 . 19275 DBB 4 . DOUB C O no N 4 . 19275 DBB 5 . SING CB CG no N 5 . 19275 DBB 6 . SING C OXT no N 6 . 19275 DBB 7 . SING N H no N 7 . 19275 DBB 8 . SING N H1 no N 8 . 19275 DBB 9 . SING CA HA no N 9 . 19275 DBB 10 . SING CB HB2 no N 10 . 19275 DBB 11 . SING CB HB3 no N 11 . 19275 DBB 12 . SING CG HG1 no N 12 . 19275 DBB 13 . SING CG HG2 no N 13 . 19275 DBB 14 . SING CG HG3 no N 14 . 19275 DBB 15 . SING OXT HXT no N 15 . 19275 DBB stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 19275 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 entity_1 'natural abundance' . . 1 $entity_1 . . 1 . . mM . . . . 19275 1 2 'sodium acetate' [U-2H] . . . . . . 50 . . mM . . . . 19275 1 3 DSS 'natural abundance' . . . . . . 0.01 . . % . . . . 19275 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 19275 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 entity_1 'natural abundance' . . 1 $entity_1 . . 1 . . mM . . . . 19275 2 2 'sodium acetate' [U-2H] . . . . . . 50 . . mM . . . . 19275 2 3 DSS 'natural abundance' . . . . . . 0.01 . . % . . . . 19275 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 19275 _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' 50 . mM 19275 1 pH 5 . pH 19275 1 pressure 1 . atm 19275 1 temperature 298 . K 19275 1 stop_ save_ ############################ # Computer software used # ############################ save_xwinnmr _Software.Sf_category software _Software.Sf_framecode xwinnmr _Software.Entry_ID 19275 _Software.ID 1 _Software.Name xwinnmr _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 19275 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 19275 1 stop_ save_ save_Felix _Software.Sf_category software _Software.Sf_framecode Felix _Software.Entry_ID 19275 _Software.ID 2 _Software.Name FELIX _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Accelrys Software Inc.' . . 19275 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 19275 2 stop_ save_ save_NMRViewJ _Software.Sf_category software _Software.Sf_framecode NMRViewJ _Software.Entry_ID 19275 _Software.ID 3 _Software.Name NMRViewJ _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, One Moon Scientific' . . 19275 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 19275 3 stop_ save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 19275 _Software.ID 4 _Software.Name CNS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 19275 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 19275 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 19275 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 19275 _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 spectrometer Bruker DMX . 600 . . . 19275 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 19275 _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-13C HSQC' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19275 1 2 '2D DQF-COSY' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19275 1 3 '2D 1H-1H TOCSY' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19275 1 4 '2D 1H-1H NOESY' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19275 1 5 '2D 1H-13C HSQC' no 1 $NMR_spectrometer_expt . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19275 1 6 '2D 1H-1H TOCSY' no 1 $NMR_spectrometer_expt . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19275 1 7 '2D DQF-COSY' no 1 $NMR_spectrometer_expt . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19275 1 8 '2D 1H-1H NOESY' no 1 $NMR_spectrometer_expt . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19275 1 stop_ save_ save_NMR_spectrometer_expt _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt _NMR_spec_expt.Entry_ID 19275 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name . _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_1 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 19275 _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.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . . . . . 19275 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 19275 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 19275 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-13C HSQC' . . . 19275 1 2 '2D DQF-COSY' . . . 19275 1 3 '2D 1H-1H TOCSY' . . . 19275 1 4 '2D 1H-1H NOESY' . . . 19275 1 5 '2D 1H-13C HSQC' . . . 19275 1 6 '2D 1H-1H TOCSY' . . . 19275 1 7 '2D DQF-COSY' . . . 19275 1 8 '2D 1H-1H NOESY' . . . 19275 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 ALA HA H 1 4.0600 0.02 . 1 . . . A 1 ALA HA . 19275 1 2 . 1 1 1 1 ALA HB1 H 1 1.4840 0.02 . 1 . . . A 1 ALA HB1 . 19275 1 3 . 1 1 1 1 ALA HB2 H 1 1.4840 0.02 . 1 . . . A 1 ALA HB2 . 19275 1 4 . 1 1 1 1 ALA HB3 H 1 1.4840 0.02 . 1 . . . A 1 ALA HB3 . 19275 1 5 . 1 1 1 1 ALA CA C 13 51.5700 0.3 . 1 . . . A 1 ALA CA . 19275 1 6 . 1 1 1 1 ALA CB C 13 19.1900 0.3 . 1 . . . A 1 ALA CB . 19275 1 7 . 1 1 2 2 ASP H H 1 8.6560 0.02 . 1 . . . A 2 ASP H . 19275 1 8 . 1 1 2 2 ASP HA H 1 4.6530 0.02 . 1 . . . A 2 ASP HA . 19275 1 9 . 1 1 2 2 ASP HB2 H 1 2.7100 0.02 . 2 . . . A 2 ASP HB2 . 19275 1 10 . 1 1 2 2 ASP HB3 H 1 2.5970 0.02 . 2 . . . A 2 ASP HB3 . 19275 1 11 . 1 1 2 2 ASP CA C 13 54.2780 0.3 . 1 . . . A 2 ASP CA . 19275 1 12 . 1 1 2 2 ASP CB C 13 41.6370 0.3 . 1 . . . A 2 ASP CB . 19275 1 13 . 1 1 3 3 ARG H H 1 8.5400 0.02 . 1 . . . A 3 ARG H . 19275 1 14 . 1 1 3 3 ARG HA H 1 4.2460 0.02 . 1 . . . A 3 ARG HA . 19275 1 15 . 1 1 3 3 ARG HB2 H 1 1.7000 0.02 . 2 . . . A 3 ARG HB2 . 19275 1 16 . 1 1 3 3 ARG HB3 H 1 1.7830 0.02 . 2 . . . A 3 ARG HB3 . 19275 1 17 . 1 1 3 3 ARG HG2 H 1 1.5970 0.02 . 2 . . . A 3 ARG HG2 . 19275 1 18 . 1 1 3 3 ARG HG3 H 1 1.5970 0.02 . 2 . . . A 3 ARG HG3 . 19275 1 19 . 1 1 3 3 ARG HD2 H 1 3.1520 0.02 . 2 . . . A 3 ARG HD2 . 19275 1 20 . 1 1 3 3 ARG HD3 H 1 3.1520 0.02 . 2 . . . A 3 ARG HD3 . 19275 1 21 . 1 1 3 3 ARG CA C 13 56.3000 0.3 . 1 . . . A 3 ARG CA . 19275 1 22 . 1 1 3 3 ARG CB C 13 30.4870 0.3 . 1 . . . A 3 ARG CB . 19275 1 23 . 1 1 3 3 ARG CG C 13 26.9880 0.3 . 1 . . . A 3 ARG CG . 19275 1 24 . 1 1 3 3 ARG CD C 13 43.3000 0.3 . 1 . . . A 3 ARG CD . 19275 1 25 . 1 1 4 4 GLY H H 1 8.5040 0.02 . 1 . . . A 4 GLY H . 19275 1 26 . 1 1 4 4 GLY HA2 H 1 3.9080 0.02 . 2 . . . A 4 GLY HA2 . 19275 1 27 . 1 1 4 4 GLY HA3 H 1 3.9080 0.02 . 2 . . . A 4 GLY HA3 . 19275 1 28 . 1 1 4 4 GLY CA C 13 45.3730 0.3 . 1 . . . A 4 GLY CA . 19275 1 29 . 1 1 5 5 TRP H H 1 7.9430 0.02 . 1 . . . A 5 TRP H . 19275 1 30 . 1 1 5 5 TRP HA H 1 4.6570 0.02 . 1 . . . A 5 TRP HA . 19275 1 31 . 1 1 5 5 TRP HB2 H 1 3.2800 0.02 . 2 . . . A 5 TRP HB2 . 19275 1 32 . 1 1 5 5 TRP HB3 H 1 3.2460 0.02 . 2 . . . A 5 TRP HB3 . 19275 1 33 . 1 1 5 5 TRP HD1 H 1 7.2340 0.02 . 1 . . . A 5 TRP HD1 . 19275 1 34 . 1 1 5 5 TRP HE1 H 1 10.2030 0.02 . 1 . . . A 5 TRP HE1 . 19275 1 35 . 1 1 5 5 TRP HE3 H 1 7.6080 0.02 . 1 . . . A 5 TRP HE3 . 19275 1 36 . 1 1 5 5 TRP HZ2 H 1 7.5150 0.02 . 1 . . . A 5 TRP HZ2 . 19275 1 37 . 1 1 5 5 TRP HZ3 H 1 7.1510 0.02 . 1 . . . A 5 TRP HZ3 . 19275 1 38 . 1 1 5 5 TRP HH2 H 1 7.2360 0.02 . 1 . . . A 5 TRP HH2 . 19275 1 39 . 1 1 5 5 TRP CA C 13 57.2000 0.3 . 1 . . . A 5 TRP CA . 19275 1 40 . 1 1 5 5 TRP CB C 13 29.6180 0.3 . 1 . . . A 5 TRP CB . 19275 1 41 . 1 1 5 5 TRP CD1 C 13 127.0200 0.3 . 1 . . . A 5 TRP CD1 . 19275 1 42 . 1 1 5 5 TRP CE3 C 13 121.0200 0.3 . 1 . . . A 5 TRP CE3 . 19275 1 43 . 1 1 5 5 TRP CZ2 C 13 114.5800 0.3 . 1 . . . A 5 TRP CZ2 . 19275 1 44 . 1 1 5 5 TRP CZ3 C 13 122.1200 0.3 . 1 . . . A 5 TRP CZ3 . 19275 1 45 . 1 1 5 5 TRP CH2 C 13 124.6900 0.3 . 1 . . . A 5 TRP CH2 . 19275 1 46 . 1 1 6 6 ILE H H 1 7.9960 0.02 . 1 . . . A 6 ILE H . 19275 1 47 . 1 1 6 6 ILE HA H 1 4.0090 0.02 . 1 . . . A 6 ILE HA . 19275 1 48 . 1 1 6 6 ILE HB H 1 1.6980 0.02 . 1 . . . A 6 ILE HB . 19275 1 49 . 1 1 6 6 ILE HG12 H 1 1.3410 0.02 . 2 . . . A 6 ILE HG12 . 19275 1 50 . 1 1 6 6 ILE HG13 H 1 0.9990 0.02 . 2 . . . A 6 ILE HG13 . 19275 1 51 . 1 1 6 6 ILE HG21 H 1 0.8090 0.02 . 1 . . . A 6 ILE HG21 . 19275 1 52 . 1 1 6 6 ILE HG22 H 1 0.8090 0.02 . 1 . . . A 6 ILE HG22 . 19275 1 53 . 1 1 6 6 ILE HG23 H 1 0.8090 0.02 . 1 . . . A 6 ILE HG23 . 19275 1 54 . 1 1 6 6 ILE HD11 H 1 0.7860 0.02 . 1 . . . A 6 ILE HD11 . 19275 1 55 . 1 1 6 6 ILE HD12 H 1 0.7860 0.02 . 1 . . . A 6 ILE HD12 . 19275 1 56 . 1 1 6 6 ILE HD13 H 1 0.7860 0.02 . 1 . . . A 6 ILE HD13 . 19275 1 57 . 1 1 6 6 ILE CA C 13 60.5680 0.3 . 1 . . . A 6 ILE CA . 19275 1 58 . 1 1 6 6 ILE CB C 13 39.2790 0.3 . 1 . . . A 6 ILE CB . 19275 1 59 . 1 1 6 6 ILE CG1 C 13 26.9600 0.3 . 1 . . . A 6 ILE CG1 . 19275 1 60 . 1 1 6 6 ILE CG2 C 13 17.4700 0.3 . 1 . . . A 6 ILE CG2 . 19275 1 61 . 1 1 6 6 ILE CD1 C 13 12.8350 0.3 . 1 . . . A 6 ILE CD1 . 19275 1 62 . 1 1 7 7 LYS H H 1 8.2160 0.02 . 1 . . . A 7 LYS H . 19275 1 63 . 1 1 7 7 LYS HA H 1 4.3010 0.02 . 1 . . . A 7 LYS HA . 19275 1 64 . 1 1 7 7 LYS HB2 H 1 1.7470 0.02 . 2 . . . A 7 LYS HB2 . 19275 1 65 . 1 1 7 7 LYS HB3 H 1 1.7470 0.02 . 2 . . . A 7 LYS HB3 . 19275 1 66 . 1 1 7 7 LYS HG2 H 1 1.3910 0.02 . 2 . . . A 7 LYS HG2 . 19275 1 67 . 1 1 7 7 LYS HG3 H 1 1.4690 0.02 . 2 . . . A 7 LYS HG3 . 19275 1 68 . 1 1 7 7 LYS HD2 H 1 1.6630 0.02 . 2 . . . A 7 LYS HD2 . 19275 1 69 . 1 1 7 7 LYS HD3 H 1 1.6850 0.02 . 2 . . . A 7 LYS HD3 . 19275 1 70 . 1 1 7 7 LYS HE2 H 1 2.9670 0.02 . 2 . . . A 7 LYS HE2 . 19275 1 71 . 1 1 7 7 LYS HE3 H 1 2.9670 0.02 . 2 . . . A 7 LYS HE3 . 19275 1 72 . 1 1 7 7 LYS CA C 13 56.6170 0.3 . 1 . . . A 7 LYS CA . 19275 1 73 . 1 1 7 7 LYS CB C 13 33.1190 0.3 . 1 . . . A 7 LYS CB . 19275 1 74 . 1 1 7 7 LYS CG C 13 24.9550 0.3 . 1 . . . A 7 LYS CG . 19275 1 75 . 1 1 7 7 LYS CD C 13 29.0750 0.3 . 1 . . . A 7 LYS CD . 19275 1 76 . 1 1 7 7 LYS CE C 13 41.8100 0.3 . 1 . . . A 7 LYS CE . 19275 1 77 . 1 1 8 8 DBB CA C 13 61.5570 0.3 . 1 . . . A 8 DBB CA . 19275 1 78 . 1 1 8 8 DBB CB C 13 45.6500 0.3 . 1 . . . A 8 DBB CB . 19275 1 79 . 1 1 8 8 DBB CG C 13 22.2600 0.3 . 1 . . . A 8 DBB CG . 19275 1 80 . 1 1 8 8 DBB H H 1 8.5580 0.02 . 1 . . . A 8 DBB H . 19275 1 81 . 1 1 8 8 DBB HA H 1 4.5580 0.02 . 1 . . . A 8 DBB HA . 19275 1 82 . 1 1 8 8 DBB HB3 H 1 3.6890 0.02 . 1 . . . A 8 DBB HB3 . 19275 1 83 . 1 1 8 8 DBB HG2 H 1 1.3180 0.02 . 1 . . . A 8 DBB HG21 . 19275 1 84 . 1 1 9 9 LEU H H 1 8.0430 0.02 . 1 . . . A 9 LEU H . 19275 1 85 . 1 1 9 9 LEU HA H 1 4.7210 0.02 . 1 . . . A 9 LEU HA . 19275 1 86 . 1 1 9 9 LEU HB2 H 1 1.5230 0.02 . 2 . . . A 9 LEU HB2 . 19275 1 87 . 1 1 9 9 LEU HB3 H 1 1.6580 0.02 . 2 . . . A 9 LEU HB3 . 19275 1 88 . 1 1 9 9 LEU HG H 1 1.4800 0.02 . 1 . . . A 9 LEU HG . 19275 1 89 . 1 1 9 9 LEU HD11 H 1 0.8830 0.02 . 2 . . . A 9 LEU HD11 . 19275 1 90 . 1 1 9 9 LEU HD12 H 1 0.8830 0.02 . 2 . . . A 9 LEU HD12 . 19275 1 91 . 1 1 9 9 LEU HD13 H 1 0.8830 0.02 . 2 . . . A 9 LEU HD13 . 19275 1 92 . 1 1 9 9 LEU HD21 H 1 0.8540 0.02 . 2 . . . A 9 LEU HD21 . 19275 1 93 . 1 1 9 9 LEU HD22 H 1 0.8540 0.02 . 2 . . . A 9 LEU HD22 . 19275 1 94 . 1 1 9 9 LEU HD23 H 1 0.8540 0.02 . 2 . . . A 9 LEU HD23 . 19275 1 95 . 1 1 9 9 LEU CA C 13 54.3100 0.3 . 1 . . . A 9 LEU CA . 19275 1 96 . 1 1 9 9 LEU CB C 13 44.0000 0.3 . 1 . . . A 9 LEU CB . 19275 1 97 . 1 1 9 9 LEU CG C 13 27.3500 0.3 . 1 . . . A 9 LEU CG . 19275 1 98 . 1 1 9 9 LEU CD1 C 13 24.9500 0.3 . 2 . . . A 9 LEU CD1 . 19275 1 99 . 1 1 9 9 LEU CD2 C 13 24.4200 0.3 . 2 . . . A 9 LEU CD2 . 19275 1 100 . 1 1 10 10 DBB CA C 13 59.7100 0.3 . 1 . . . A 10 DBB CA . 19275 1 101 . 1 1 10 10 DBB CB C 13 44.1600 0.3 . 1 . . . A 10 DBB CB . 19275 1 102 . 1 1 10 10 DBB CG C 13 20.9400 0.3 . 1 . . . A 10 DBB CG . 19275 1 103 . 1 1 10 10 DBB H H 1 8.3940 0.02 . 1 . . . A 10 DBB H . 19275 1 104 . 1 1 10 10 DBB HA H 1 4.4930 0.02 . 1 . . . A 10 DBB HA . 19275 1 105 . 1 1 10 10 DBB HB3 H 1 3.2700 0.02 . 1 . . . A 10 DBB HB3 . 19275 1 106 . 1 1 10 10 DBB HG2 H 1 1.2600 0.02 . 1 . . . A 10 DBB HG21 . 19275 1 107 . 1 1 11 11 LYS H H 1 8.7320 0.02 . 1 . . . A 11 LYS H . 19275 1 108 . 1 1 11 11 LYS HA H 1 4.0100 0.02 . 1 . . . A 11 LYS HA . 19275 1 109 . 1 1 11 11 LYS HB2 H 1 1.7670 0.02 . 2 . . . A 11 LYS HB2 . 19275 1 110 . 1 1 11 11 LYS HB3 H 1 1.7670 0.02 . 2 . . . A 11 LYS HB3 . 19275 1 111 . 1 1 11 11 LYS HG2 H 1 1.4440 0.02 . 2 . . . A 11 LYS HG2 . 19275 1 112 . 1 1 11 11 LYS HG3 H 1 1.4400 0.02 . 2 . . . A 11 LYS HG3 . 19275 1 113 . 1 1 11 11 LYS HD2 H 1 1.6700 0.02 . 2 . . . A 11 LYS HD2 . 19275 1 114 . 1 1 11 11 LYS HD3 H 1 1.6700 0.02 . 2 . . . A 11 LYS HD3 . 19275 1 115 . 1 1 11 11 LYS HE2 H 1 2.9680 0.02 . 2 . . . A 11 LYS HE2 . 19275 1 116 . 1 1 11 11 LYS HE3 H 1 2.9680 0.02 . 2 . . . A 11 LYS HE3 . 19275 1 117 . 1 1 11 11 LYS CA C 13 58.0300 0.3 . 1 . . . A 11 LYS CA . 19275 1 118 . 1 1 11 11 LYS CB C 13 32.3000 0.3 . 1 . . . A 11 LYS CB . 19275 1 119 . 1 1 11 11 LYS CG C 13 24.8400 0.3 . 1 . . . A 11 LYS CG . 19275 1 120 . 1 1 11 11 LYS CD C 13 28.9600 0.3 . 1 . . . A 11 LYS CD . 19275 1 121 . 1 1 11 11 LYS CE C 13 41.9000 0.3 . 1 . . . A 11 LYS CE . 19275 1 122 . 1 1 12 12 ASP H H 1 8.4620 0.02 . 1 . . . A 12 ASP H . 19275 1 123 . 1 1 12 12 ASP HA H 1 4.5200 0.02 . 1 . . . A 12 ASP HA . 19275 1 124 . 1 1 12 12 ASP HB2 H 1 2.8040 0.02 . 2 . . . A 12 ASP HB2 . 19275 1 125 . 1 1 12 12 ASP HB3 H 1 2.8810 0.02 . 2 . . . A 12 ASP HB3 . 19275 1 126 . 1 1 12 12 ASP CA C 13 55.6900 0.3 . 1 . . . A 12 ASP CA . 19275 1 127 . 1 1 12 12 ASP CB C 13 38.4000 0.3 . 1 . . . A 12 ASP CB . 19275 1 128 . 1 1 13 13 CYS H H 1 7.3790 0.02 . 1 . . . A 13 CYS H . 19275 1 129 . 1 1 13 13 CYS HA H 1 4.8880 0.02 . 1 . . . A 13 CYS HA . 19275 1 130 . 1 1 13 13 CYS HB2 H 1 2.9820 0.02 . 2 . . . A 13 CYS HB2 . 19275 1 131 . 1 1 13 13 CYS HB3 H 1 2.8730 0.02 . 2 . . . A 13 CYS HB3 . 19275 1 132 . 1 1 13 13 CYS CA C 13 54.2100 0.3 . 1 . . . A 13 CYS CA . 19275 1 133 . 1 1 13 13 CYS CB C 13 38.0390 0.3 . 1 . . . A 13 CYS CB . 19275 1 134 . 1 1 14 14 PRO HA H 1 4.3760 0.02 . 1 . . . A 14 PRO HA . 19275 1 135 . 1 1 14 14 PRO HB2 H 1 1.9380 0.02 . 2 . . . A 14 PRO HB2 . 19275 1 136 . 1 1 14 14 PRO HB3 H 1 2.2300 0.02 . 2 . . . A 14 PRO HB3 . 19275 1 137 . 1 1 14 14 PRO HG2 H 1 1.9650 0.02 . 2 . . . A 14 PRO HG2 . 19275 1 138 . 1 1 14 14 PRO HG3 H 1 2.0030 0.02 . 2 . . . A 14 PRO HG3 . 19275 1 139 . 1 1 14 14 PRO HD2 H 1 3.6230 0.02 . 2 . . . A 14 PRO HD2 . 19275 1 140 . 1 1 14 14 PRO HD3 H 1 3.5540 0.02 . 2 . . . A 14 PRO HD3 . 19275 1 141 . 1 1 14 14 PRO CA C 13 64.0550 0.3 . 1 . . . A 14 PRO CA . 19275 1 142 . 1 1 14 14 PRO CB C 13 32.1420 0.3 . 1 . . . A 14 PRO CB . 19275 1 143 . 1 1 14 14 PRO CG C 13 27.2380 0.3 . 1 . . . A 14 PRO CG . 19275 1 144 . 1 1 14 14 PRO CD C 13 50.3790 0.3 . 1 . . . A 14 PRO CD . 19275 1 145 . 1 1 15 15 ASN H H 1 8.5740 0.02 . 1 . . . A 15 ASN H . 19275 1 146 . 1 1 15 15 ASN HA H 1 4.6850 0.02 . 1 . . . A 15 ASN HA . 19275 1 147 . 1 1 15 15 ASN HB2 H 1 2.8720 0.02 . 2 . . . A 15 ASN HB2 . 19275 1 148 . 1 1 15 15 ASN HB3 H 1 2.7820 0.02 . 2 . . . A 15 ASN HB3 . 19275 1 149 . 1 1 15 15 ASN HD21 H 1 6.9650 0.02 . 2 . . . A 15 ASN HD21 . 19275 1 150 . 1 1 15 15 ASN HD22 H 1 7.6250 0.02 . 2 . . . A 15 ASN HD22 . 19275 1 151 . 1 1 15 15 ASN CA C 13 53.6450 0.3 . 1 . . . A 15 ASN CA . 19275 1 152 . 1 1 15 15 ASN CB C 13 38.6320 0.3 . 1 . . . A 15 ASN CB . 19275 1 153 . 1 1 16 16 VAL H H 1 7.7630 0.02 . 1 . . . A 16 VAL H . 19275 1 154 . 1 1 16 16 VAL HA H 1 4.1360 0.02 . 1 . . . A 16 VAL HA . 19275 1 155 . 1 1 16 16 VAL HB H 1 2.1570 0.02 . 1 . . . A 16 VAL HB . 19275 1 156 . 1 1 16 16 VAL HG11 H 1 0.9510 0.02 . 2 . . . A 16 VAL HG11 . 19275 1 157 . 1 1 16 16 VAL HG12 H 1 0.9510 0.02 . 2 . . . A 16 VAL HG12 . 19275 1 158 . 1 1 16 16 VAL HG13 H 1 0.9510 0.02 . 2 . . . A 16 VAL HG13 . 19275 1 159 . 1 1 16 16 VAL HG21 H 1 0.9510 0.02 . 2 . . . A 16 VAL HG21 . 19275 1 160 . 1 1 16 16 VAL HG22 H 1 0.9510 0.02 . 2 . . . A 16 VAL HG22 . 19275 1 161 . 1 1 16 16 VAL HG23 H 1 0.9510 0.02 . 2 . . . A 16 VAL HG23 . 19275 1 162 . 1 1 16 16 VAL CA C 13 62.6690 0.3 . 1 . . . A 16 VAL CA . 19275 1 163 . 1 1 16 16 VAL CB C 13 32.5550 0.3 . 1 . . . A 16 VAL CB . 19275 1 164 . 1 1 16 16 VAL CG1 C 13 21.1150 0.3 . 2 . . . A 16 VAL CG1 . 19275 1 165 . 1 1 16 16 VAL CG2 C 13 21.1150 0.3 . 2 . . . A 16 VAL CG2 . 19275 1 166 . 1 1 17 17 ILE H H 1 8.2100 0.02 . 1 . . . A 17 ILE H . 19275 1 167 . 1 1 17 17 ILE HA H 1 4.1860 0.02 . 1 . . . A 17 ILE HA . 19275 1 168 . 1 1 17 17 ILE HB H 1 1.9060 0.02 . 1 . . . A 17 ILE HB . 19275 1 169 . 1 1 17 17 ILE HG12 H 1 1.4930 0.02 . 2 . . . A 17 ILE HG12 . 19275 1 170 . 1 1 17 17 ILE HG13 H 1 1.2150 0.02 . 2 . . . A 17 ILE HG13 . 19275 1 171 . 1 1 17 17 ILE HG21 H 1 0.9240 0.02 . 1 . . . A 17 ILE HG21 . 19275 1 172 . 1 1 17 17 ILE HG22 H 1 0.9240 0.02 . 1 . . . A 17 ILE HG22 . 19275 1 173 . 1 1 17 17 ILE HG23 H 1 0.9240 0.02 . 1 . . . A 17 ILE HG23 . 19275 1 174 . 1 1 17 17 ILE HD11 H 1 0.8670 0.02 . 1 . . . A 17 ILE HD11 . 19275 1 175 . 1 1 17 17 ILE HD12 H 1 0.8670 0.02 . 1 . . . A 17 ILE HD12 . 19275 1 176 . 1 1 17 17 ILE HD13 H 1 0.8670 0.02 . 1 . . . A 17 ILE HD13 . 19275 1 177 . 1 1 17 17 ILE CA C 13 61.5800 0.3 . 1 . . . A 17 ILE CA . 19275 1 178 . 1 1 17 17 ILE CB C 13 38.4800 0.3 . 1 . . . A 17 ILE CB . 19275 1 179 . 1 1 17 17 ILE CG1 C 13 27.3400 0.3 . 1 . . . A 17 ILE CG1 . 19275 1 180 . 1 1 17 17 ILE CG2 C 13 17.6400 0.3 . 1 . . . A 17 ILE CG2 . 19275 1 181 . 1 1 17 17 ILE CD1 C 13 12.9400 0.3 . 1 . . . A 17 ILE CD1 . 19275 1 182 . 1 1 18 18 SER H H 1 8.3180 0.02 . 1 . . . A 18 SER H . 19275 1 183 . 1 1 18 18 SER HA H 1 4.4860 0.02 . 1 . . . A 18 SER HA . 19275 1 184 . 1 1 18 18 SER HB2 H 1 3.8600 0.02 . 2 . . . A 18 SER HB2 . 19275 1 185 . 1 1 18 18 SER HB3 H 1 3.9400 0.02 . 2 . . . A 18 SER HB3 . 19275 1 186 . 1 1 18 18 SER CA C 13 58.5200 0.3 . 1 . . . A 18 SER CA . 19275 1 187 . 1 1 18 18 SER CB C 13 63.8800 0.3 . 1 . . . A 18 SER CB . 19275 1 188 . 1 1 19 19 SER H H 1 8.3350 0.02 . 1 . . . A 19 SER H . 19275 1 189 . 1 1 19 19 SER HA H 1 4.4830 0.02 . 1 . . . A 19 SER HA . 19275 1 190 . 1 1 19 19 SER HB2 H 1 3.9200 0.02 . 2 . . . A 19 SER HB2 . 19275 1 191 . 1 1 19 19 SER HB3 H 1 3.8870 0.02 . 2 . . . A 19 SER HB3 . 19275 1 192 . 1 1 19 19 SER CA C 13 59.0800 0.3 . 1 . . . A 19 SER CA . 19275 1 193 . 1 1 19 19 SER CB C 13 63.7100 0.3 . 1 . . . A 19 SER CB . 19275 1 194 . 1 1 20 20 ILE H H 1 8.0020 0.02 . 1 . . . A 20 ILE H . 19275 1 195 . 1 1 20 20 ILE HA H 1 4.2330 0.02 . 1 . . . A 20 ILE HA . 19275 1 196 . 1 1 20 20 ILE HB H 1 1.8960 0.02 . 1 . . . A 20 ILE HB . 19275 1 197 . 1 1 20 20 ILE HG12 H 1 1.2100 0.02 . 2 . . . A 20 ILE HG12 . 19275 1 198 . 1 1 20 20 ILE HG13 H 1 1.4930 0.02 . 2 . . . A 20 ILE HG13 . 19275 1 199 . 1 1 20 20 ILE HG21 H 1 0.9230 0.02 . 1 . . . A 20 ILE HG21 . 19275 1 200 . 1 1 20 20 ILE HG22 H 1 0.9230 0.02 . 1 . . . A 20 ILE HG22 . 19275 1 201 . 1 1 20 20 ILE HG23 H 1 0.9230 0.02 . 1 . . . A 20 ILE HG23 . 19275 1 202 . 1 1 20 20 ILE HD11 H 1 0.8620 0.02 . 1 . . . A 20 ILE HD11 . 19275 1 203 . 1 1 20 20 ILE HD12 H 1 0.8620 0.02 . 1 . . . A 20 ILE HD12 . 19275 1 204 . 1 1 20 20 ILE HD13 H 1 0.8620 0.02 . 1 . . . A 20 ILE HD13 . 19275 1 205 . 1 1 20 20 ILE CA C 13 61.8900 0.3 . 1 . . . A 20 ILE CA . 19275 1 206 . 1 1 20 20 ILE CB C 13 38.5000 0.3 . 1 . . . A 20 ILE CB . 19275 1 207 . 1 1 20 20 ILE CG1 C 13 27.3200 0.3 . 1 . . . A 20 ILE CG1 . 19275 1 208 . 1 1 20 20 ILE CG2 C 13 17.6800 0.3 . 1 . . . A 20 ILE CG2 . 19275 1 209 . 1 1 20 20 ILE CD1 C 13 12.9600 0.3 . 1 . . . A 20 ILE CD1 . 19275 1 210 . 1 1 21 21 CYS H H 1 8.2820 0.02 . 1 . . . A 21 CYS H . 19275 1 211 . 1 1 21 21 CYS HA H 1 4.7340 0.02 . 1 . . . A 21 CYS HA . 19275 1 212 . 1 1 21 21 CYS HB2 H 1 3.2570 0.02 . 2 . . . A 21 CYS HB2 . 19275 1 213 . 1 1 21 21 CYS HB3 H 1 2.9960 0.02 . 2 . . . A 21 CYS HB3 . 19275 1 214 . 1 1 21 21 CYS CA C 13 55.2300 0.3 . 1 . . . A 21 CYS CA . 19275 1 215 . 1 1 21 21 CYS CB C 13 40.9450 0.3 . 1 . . . A 21 CYS CB . 19275 1 216 . 1 1 22 22 ALA H H 1 8.1190 0.02 . 1 . . . A 22 ALA H . 19275 1 217 . 1 1 22 22 ALA HA H 1 4.3910 0.02 . 1 . . . A 22 ALA HA . 19275 1 218 . 1 1 22 22 ALA HB1 H 1 1.4120 0.02 . 1 . . . A 22 ALA HB1 . 19275 1 219 . 1 1 22 22 ALA HB2 H 1 1.4120 0.02 . 1 . . . A 22 ALA HB2 . 19275 1 220 . 1 1 22 22 ALA HB3 H 1 1.4120 0.02 . 1 . . . A 22 ALA HB3 . 19275 1 221 . 1 1 22 22 ALA CA C 13 52.8990 0.3 . 1 . . . A 22 ALA CA . 19275 1 222 . 1 1 22 22 ALA CB C 13 19.3460 0.3 . 1 . . . A 22 ALA CB . 19275 1 223 . 1 1 23 23 GLY H H 1 8.4170 0.02 . 1 . . . A 23 GLY H . 19275 1 224 . 1 1 23 23 GLY HA2 H 1 4.0840 0.02 . 2 . . . A 23 GLY HA2 . 19275 1 225 . 1 1 23 23 GLY HA3 H 1 3.9690 0.02 . 2 . . . A 23 GLY HA3 . 19275 1 226 . 1 1 23 23 GLY CA C 13 45.5400 0.3 . 1 . . . A 23 GLY CA . 19275 1 227 . 1 1 24 24 THR H H 1 8.0810 0.02 . 1 . . . A 24 THR H . 19275 1 228 . 1 1 24 24 THR HA H 1 4.3980 0.02 . 1 . . . A 24 THR HA . 19275 1 229 . 1 1 24 24 THR HB H 1 4.2790 0.02 . 1 . . . A 24 THR HB . 19275 1 230 . 1 1 24 24 THR HG21 H 1 1.2070 0.02 . 1 . . . A 24 THR HG21 . 19275 1 231 . 1 1 24 24 THR HG22 H 1 1.2070 0.02 . 1 . . . A 24 THR HG22 . 19275 1 232 . 1 1 24 24 THR HG23 H 1 1.2070 0.02 . 1 . . . A 24 THR HG23 . 19275 1 233 . 1 1 24 24 THR CA C 13 61.7400 0.3 . 1 . . . A 24 THR CA . 19275 1 234 . 1 1 24 24 THR CB C 13 69.9000 0.3 . 1 . . . A 24 THR CB . 19275 1 235 . 1 1 24 24 THR CG2 C 13 21.4400 0.3 . 1 . . . A 24 THR CG2 . 19275 1 236 . 1 1 25 25 ILE H H 1 8.0730 0.02 . 1 . . . A 25 ILE H . 19275 1 237 . 1 1 25 25 ILE HA H 1 4.2780 0.02 . 1 . . . A 25 ILE HA . 19275 1 238 . 1 1 25 25 ILE HB H 1 1.9890 0.02 . 1 . . . A 25 ILE HB . 19275 1 239 . 1 1 25 25 ILE HG12 H 1 1.2110 0.02 . 2 . . . A 25 ILE HG12 . 19275 1 240 . 1 1 25 25 ILE HG13 H 1 1.4640 0.02 . 2 . . . A 25 ILE HG13 . 19275 1 241 . 1 1 25 25 ILE HG21 H 1 0.9410 0.02 . 1 . . . A 25 ILE HG21 . 19275 1 242 . 1 1 25 25 ILE HG22 H 1 0.9410 0.02 . 1 . . . A 25 ILE HG22 . 19275 1 243 . 1 1 25 25 ILE HG23 H 1 0.9410 0.02 . 1 . . . A 25 ILE HG23 . 19275 1 244 . 1 1 25 25 ILE HD11 H 1 0.8840 0.02 . 1 . . . A 25 ILE HD11 . 19275 1 245 . 1 1 25 25 ILE HD12 H 1 0.8840 0.02 . 1 . . . A 25 ILE HD12 . 19275 1 246 . 1 1 25 25 ILE HD13 H 1 0.8840 0.02 . 1 . . . A 25 ILE HD13 . 19275 1 247 . 1 1 25 25 ILE CA C 13 61.3860 0.3 . 1 . . . A 25 ILE CA . 19275 1 248 . 1 1 25 25 ILE CB C 13 38.4890 0.3 . 1 . . . A 25 ILE CB . 19275 1 249 . 1 1 25 25 ILE CG1 C 13 27.4300 0.3 . 1 . . . A 25 ILE CG1 . 19275 1 250 . 1 1 25 25 ILE CG2 C 13 17.8300 0.3 . 1 . . . A 25 ILE CG2 . 19275 1 251 . 1 1 25 25 ILE CD1 C 13 13.1300 0.3 . 1 . . . A 25 ILE CD1 . 19275 1 252 . 1 1 26 26 ILE H H 1 8.1140 0.02 . 1 . . . A 26 ILE H . 19275 1 253 . 1 1 26 26 ILE HA H 1 4.2400 0.02 . 1 . . . A 26 ILE HA . 19275 1 254 . 1 1 26 26 ILE HB H 1 1.9930 0.02 . 1 . . . A 26 ILE HB . 19275 1 255 . 1 1 26 26 ILE HG12 H 1 1.2280 0.02 . 2 . . . A 26 ILE HG12 . 19275 1 256 . 1 1 26 26 ILE HG13 H 1 1.4510 0.02 . 2 . . . A 26 ILE HG13 . 19275 1 257 . 1 1 26 26 ILE HG21 H 1 0.9390 0.02 . 1 . . . A 26 ILE HG21 . 19275 1 258 . 1 1 26 26 ILE HG22 H 1 0.9390 0.02 . 1 . . . A 26 ILE HG22 . 19275 1 259 . 1 1 26 26 ILE HG23 H 1 0.9390 0.02 . 1 . . . A 26 ILE HG23 . 19275 1 260 . 1 1 26 26 ILE HD11 H 1 0.8800 0.02 . 1 . . . A 26 ILE HD11 . 19275 1 261 . 1 1 26 26 ILE HD12 H 1 0.8800 0.02 . 1 . . . A 26 ILE HD12 . 19275 1 262 . 1 1 26 26 ILE HD13 H 1 0.8800 0.02 . 1 . . . A 26 ILE HD13 . 19275 1 263 . 1 1 26 26 ILE CA C 13 61.5500 0.3 . 1 . . . A 26 ILE CA . 19275 1 264 . 1 1 26 26 ILE CB C 13 38.3790 0.3 . 1 . . . A 26 ILE CB . 19275 1 265 . 1 1 26 26 ILE CG1 C 13 27.2830 0.3 . 1 . . . A 26 ILE CG1 . 19275 1 266 . 1 1 26 26 ILE CG2 C 13 17.7630 0.3 . 1 . . . A 26 ILE CG2 . 19275 1 267 . 1 1 26 26 ILE CD1 C 13 12.8160 0.3 . 1 . . . A 26 ILE CD1 . 19275 1 268 . 1 1 27 27 THR H H 1 7.8730 0.02 . 1 . . . A 27 THR H . 19275 1 269 . 1 1 27 27 THR HA H 1 4.1860 0.02 . 1 . . . A 27 THR HA . 19275 1 270 . 1 1 27 27 THR HB H 1 4.2500 0.02 . 1 . . . A 27 THR HB . 19275 1 271 . 1 1 27 27 THR HG21 H 1 1.2350 0.02 . 1 . . . A 27 THR HG21 . 19275 1 272 . 1 1 27 27 THR HG22 H 1 1.2350 0.02 . 1 . . . A 27 THR HG22 . 19275 1 273 . 1 1 27 27 THR HG23 H 1 1.2350 0.02 . 1 . . . A 27 THR HG23 . 19275 1 274 . 1 1 27 27 THR CA C 13 62.8500 0.3 . 1 . . . A 27 THR CA . 19275 1 275 . 1 1 27 27 THR CB C 13 69.1600 0.3 . 1 . . . A 27 THR CB . 19275 1 276 . 1 1 27 27 THR CG2 C 13 22.0900 0.3 . 1 . . . A 27 THR CG2 . 19275 1 277 . 1 1 28 28 ALA H H 1 8.1140 0.02 . 1 . . . A 28 ALA H . 19275 1 278 . 1 1 28 28 ALA HA H 1 4.3640 0.02 . 1 . . . A 28 ALA HA . 19275 1 279 . 1 1 28 28 ALA HB1 H 1 1.3940 0.02 . 1 . . . A 28 ALA HB1 . 19275 1 280 . 1 1 28 28 ALA HB2 H 1 1.3940 0.02 . 1 . . . A 28 ALA HB2 . 19275 1 281 . 1 1 28 28 ALA HB3 H 1 1.3940 0.02 . 1 . . . A 28 ALA HB3 . 19275 1 282 . 1 1 28 28 ALA CA C 13 52.8280 0.3 . 1 . . . A 28 ALA CA . 19275 1 283 . 1 1 28 28 ALA CB C 13 18.9560 0.3 . 1 . . . A 28 ALA CB . 19275 1 284 . 1 1 29 29 CYS H H 1 8.0080 0.02 . 1 . . . A 29 CYS H . 19275 1 285 . 1 1 29 29 CYS HA H 1 4.6350 0.02 . 1 . . . A 29 CYS HA . 19275 1 286 . 1 1 29 29 CYS HB2 H 1 3.1290 0.02 . 2 . . . A 29 CYS HB2 . 19275 1 287 . 1 1 29 29 CYS HB3 H 1 3.2010 0.02 . 2 . . . A 29 CYS HB3 . 19275 1 288 . 1 1 29 29 CYS CA C 13 56.2300 0.3 . 1 . . . A 29 CYS CA . 19275 1 289 . 1 1 29 29 CYS CB C 13 41.9760 0.3 . 1 . . . A 29 CYS CB . 19275 1 290 . 1 1 30 30 LYS H H 1 8.3110 0.02 . 1 . . . A 30 LYS H . 19275 1 291 . 1 1 30 30 LYS HA H 1 4.3710 0.02 . 1 . . . A 30 LYS HA . 19275 1 292 . 1 1 30 30 LYS HB2 H 1 1.7770 0.02 . 2 . . . A 30 LYS HB2 . 19275 1 293 . 1 1 30 30 LYS HB3 H 1 1.8630 0.02 . 2 . . . A 30 LYS HB3 . 19275 1 294 . 1 1 30 30 LYS HG2 H 1 1.4360 0.02 . 2 . . . A 30 LYS HG2 . 19275 1 295 . 1 1 30 30 LYS HG3 H 1 1.4360 0.02 . 2 . . . A 30 LYS HG3 . 19275 1 296 . 1 1 30 30 LYS HD2 H 1 1.6700 0.02 . 2 . . . A 30 LYS HD2 . 19275 1 297 . 1 1 30 30 LYS HD3 H 1 1.6700 0.02 . 2 . . . A 30 LYS HD3 . 19275 1 298 . 1 1 30 30 LYS HE2 H 1 2.9800 0.02 . 2 . . . A 30 LYS HE2 . 19275 1 299 . 1 1 30 30 LYS HE3 H 1 2.9800 0.02 . 2 . . . A 30 LYS HE3 . 19275 1 300 . 1 1 30 30 LYS CA C 13 56.5000 0.3 . 1 . . . A 30 LYS CA . 19275 1 301 . 1 1 30 30 LYS CB C 13 32.9700 0.3 . 1 . . . A 30 LYS CB . 19275 1 302 . 1 1 30 30 LYS CG C 13 24.7790 0.3 . 1 . . . A 30 LYS CG . 19275 1 303 . 1 1 30 30 LYS CD C 13 28.9900 0.3 . 1 . . . A 30 LYS CD . 19275 1 304 . 1 1 30 30 LYS CE C 13 41.8400 0.3 . 1 . . . A 30 LYS CE . 19275 1 305 . 1 1 31 31 ASN H H 1 8.3510 0.02 . 1 . . . A 31 ASN H . 19275 1 306 . 1 1 31 31 ASN HA H 1 4.7610 0.02 . 1 . . . A 31 ASN HA . 19275 1 307 . 1 1 31 31 ASN HB2 H 1 2.7460 0.02 . 2 . . . A 31 ASN HB2 . 19275 1 308 . 1 1 31 31 ASN HB3 H 1 2.8740 0.02 . 2 . . . A 31 ASN HB3 . 19275 1 309 . 1 1 31 31 ASN HD21 H 1 6.9630 0.02 . 2 . . . A 31 ASN HD21 . 19275 1 310 . 1 1 31 31 ASN HD22 H 1 7.5950 0.02 . 2 . . . A 31 ASN HD22 . 19275 1 311 . 1 1 31 31 ASN CA C 13 53.5830 0.3 . 1 . . . A 31 ASN CA . 19275 1 312 . 1 1 31 31 ASN CB C 13 39.1780 0.3 . 1 . . . A 31 ASN CB . 19275 1 313 . 1 1 32 32 CYS H H 1 8.2850 0.02 . 1 . . . A 32 CYS H . 19275 1 314 . 1 1 32 32 CYS HA H 1 4.5150 0.02 . 1 . . . A 32 CYS HA . 19275 1 315 . 1 1 32 32 CYS HB2 H 1 3.0900 0.02 . 2 . . . A 32 CYS HB2 . 19275 1 316 . 1 1 32 32 CYS HB3 H 1 2.8940 0.02 . 2 . . . A 32 CYS HB3 . 19275 1 317 . 1 1 32 32 CYS CA C 13 55.6900 0.3 . 1 . . . A 32 CYS CA . 19275 1 318 . 1 1 32 32 CYS CB C 13 34.1900 0.3 . 1 . . . A 32 CYS CB . 19275 1 319 . 1 1 33 33 ALA H H 1 7.8710 0.02 . 1 . . . A 33 ALA H . 19275 1 320 . 1 1 33 33 ALA HA H 1 4.1300 0.02 . 1 . . . A 33 ALA HA . 19275 1 321 . 1 1 33 33 ALA HB1 H 1 1.3410 0.02 . 1 . . . A 33 ALA HB1 . 19275 1 322 . 1 1 33 33 ALA HB2 H 1 1.3410 0.02 . 1 . . . A 33 ALA HB2 . 19275 1 323 . 1 1 33 33 ALA HB3 H 1 1.3410 0.02 . 1 . . . A 33 ALA HB3 . 19275 1 324 . 1 1 33 33 ALA CA C 13 53.9000 0.3 . 1 . . . A 33 ALA CA . 19275 1 325 . 1 1 33 33 ALA CB C 13 20.3700 0.3 . 1 . . . A 33 ALA CB . 19275 1 stop_ save_