data_5966 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5966 _Entry.Title ; Solution structures of the C-terminal headpiece subdomains of human villin and advillin, evaluation of headpiece F-actin binding requirements ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2003-10-06 _Entry.Accession_date 2003-10-06 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version . _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _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 Wim Vermeulen . . . 5966 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 5966 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 230 5966 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 . . . 2008-07-17 . update BMRB 'Updating non-standard residue' 5966 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 5964 'human villin HP35' 5966 BMRB 5965 'human villin HP35 W64A mutant' 5966 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5966 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 15096633 _Citation.Full_citation . _Citation.Title ; Solution structures of the C-terminal headpiece subdomains of human villin and advillin, evaluation of headpiece F-actin-binding requirements ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Protein Sci.' _Citation.Journal_name_full . _Citation.Journal_volume 13 _Citation.Journal_issue 5 _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 1276 _Citation.Page_last 1287 _Citation.Year 2004 _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 Wim Vermeulen . . . 5966 1 2 P. Vanhaesebrouck . . . 5966 1 3 M. 'Van Troys' . . . 5966 1 4 M. Verschueren . . . 5966 1 5 F. Fant . . . 5966 1 6 M. Goethals . . . 5966 1 7 C. Ampe . . . 5966 1 8 J.C. Martins . . . 5966 1 9 F.A. Borremans . . . 5966 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'headpiece subdomain' 5966 1 villin 5966 1 advillin 5966 1 'NMR structure' 5966 1 'actin binding protein' 5966 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_HP _Assembly.Sf_category assembly _Assembly.Sf_framecode HP _Assembly.Entry_ID 5966 _Assembly.ID 1 _Assembly.Name 'headpiece subdomain' _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 'not present' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 5966 1 stop_ 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 'human advillin HP36' 1 $HAcHP . . . native . . . . . 5966 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID . PDB 1UND . . . . . . 5966 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'headpiece subdomain' system 5966 1 HP abbreviation 5966 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_HAcHP _Entity.Sf_category entity _Entity.Sf_framecode HAcHP _Entity.Entry_ID 5966 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'human advillin C-terminal headpiece' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; XYLSEQDFVSVFGITRGQFA ALPGWKQLQMKKEKGLF ; _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 . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 37 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details ; the subdomain is N-actetylated to avoid the artificial introduction of an N-terminal positive charge due to synthesis of the last 35 residues only ; _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-28 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 1UND . "Solution Structure Of The Human Advillin C-Terminal Headpiece Subdomain" . . . . . 97.22 37 100.00 100.00 2.99e-15 . . . . 5966 1 2 no DBJ BAG36994 . "unnamed protein product [Homo sapiens]" . . . . . 97.22 819 100.00 100.00 1.17e-13 . . . . 5966 1 3 no GB AAC25051 . "advillin [Homo sapiens]" . . . . . 97.22 819 100.00 100.00 1.18e-13 . . . . 5966 1 4 no GB AAI11731 . "AVIL protein [Homo sapiens]" . . . . . 97.22 812 100.00 100.00 1.18e-13 . . . . 5966 1 5 no GB AIC59667 . "AVIL, partial [synthetic construct]" . . . . . 97.22 812 100.00 100.00 1.18e-13 . . . . 5966 1 6 no GB EAW97080 . "advillin, isoform CRA_b [Homo sapiens]" . . . . . 97.22 819 100.00 100.00 1.17e-13 . . . . 5966 1 7 no GB EFB28896 . "hypothetical protein PANDA_004141 [Ailuropoda melanoleuca]" . . . . . 97.22 769 97.14 100.00 1.96e-13 . . . . 5966 1 8 no REF NP_001179458 . "advillin [Bos taurus]" . . . . . 97.22 816 97.14 100.00 5.27e-13 . . . . 5966 1 9 no REF NP_006567 . "advillin [Homo sapiens]" . . . . . 97.22 819 100.00 100.00 1.14e-13 . . . . 5966 1 10 no REF XP_001101627 . "PREDICTED: advillin-like [Macaca mulatta]" . . . . . 97.22 839 100.00 100.00 1.38e-13 . . . . 5966 1 11 no REF XP_001490278 . "PREDICTED: advillin isoform 1 [Equus caballus]" . . . . . 97.22 816 100.00 100.00 1.41e-13 . . . . 5966 1 12 no REF XP_002823490 . "PREDICTED: advillin [Pongo abelii]" . . . . . 97.22 819 100.00 100.00 1.21e-13 . . . . 5966 1 13 no SP O75366 . "RecName: Full=Advillin; AltName: Full=p92 [Homo sapiens]" . . . . . 97.22 819 100.00 100.00 1.14e-13 . . . . 5966 1 14 no TPG DAA29655 . "TPA: advillin [Bos taurus]" . . . . . 97.22 816 97.14 100.00 5.27e-13 . . . . 5966 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'human advillin C-terminal headpiece' common 5966 1 HAcHP abbreviation 5966 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 . ACE . 5966 1 2 . TYR . 5966 1 3 . LEU . 5966 1 4 . SER . 5966 1 5 . GLU . 5966 1 6 . GLN . 5966 1 7 . ASP . 5966 1 8 . PHE . 5966 1 9 . VAL . 5966 1 10 . SER . 5966 1 11 . VAL . 5966 1 12 . PHE . 5966 1 13 . GLY . 5966 1 14 . ILE . 5966 1 15 . THR . 5966 1 16 . ARG . 5966 1 17 . GLY . 5966 1 18 . GLN . 5966 1 19 . PHE . 5966 1 20 . ALA . 5966 1 21 . ALA . 5966 1 22 . LEU . 5966 1 23 . PRO . 5966 1 24 . GLY . 5966 1 25 . TRP . 5966 1 26 . LYS . 5966 1 27 . GLN . 5966 1 28 . LEU . 5966 1 29 . GLN . 5966 1 30 . MET . 5966 1 31 . LYS . 5966 1 32 . LYS . 5966 1 33 . GLU . 5966 1 34 . LYS . 5966 1 35 . GLY . 5966 1 36 . LEU . 5966 1 37 . PHE . 5966 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . ACE 1 1 5966 1 . TYR 2 2 5966 1 . LEU 3 3 5966 1 . SER 4 4 5966 1 . GLU 5 5 5966 1 . GLN 6 6 5966 1 . ASP 7 7 5966 1 . PHE 8 8 5966 1 . VAL 9 9 5966 1 . SER 10 10 5966 1 . VAL 11 11 5966 1 . PHE 12 12 5966 1 . GLY 13 13 5966 1 . ILE 14 14 5966 1 . THR 15 15 5966 1 . ARG 16 16 5966 1 . GLY 17 17 5966 1 . GLN 18 18 5966 1 . PHE 19 19 5966 1 . ALA 20 20 5966 1 . ALA 21 21 5966 1 . LEU 22 22 5966 1 . PRO 23 23 5966 1 . GLY 24 24 5966 1 . TRP 25 25 5966 1 . LYS 26 26 5966 1 . GLN 27 27 5966 1 . LEU 28 28 5966 1 . GLN 29 29 5966 1 . MET 30 30 5966 1 . LYS 31 31 5966 1 . LYS 32 32 5966 1 . GLU 33 33 5966 1 . LYS 34 34 5966 1 . GLY 35 35 5966 1 . LEU 36 36 5966 1 . PHE 37 37 5966 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 5966 _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 $HAcHP . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 5966 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 5966 _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 $HAcHP . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5966 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_ACE _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ACE _Chem_comp.Entry_ID 5966 _Chem_comp.ID ACE _Chem_comp.Provenance . _Chem_comp.Name 'ACETYL GROUP' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code ACE _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces ACU _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code ACE _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C2 H4 O' _Chem_comp.Formula_weight 44.053 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site PDBE _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Thu Jul 21 11:53:59 2011 ; _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 O=CC SMILES ACDLabs 10.04 5966 ACE CC=O SMILES_CANONICAL CACTVS 3.341 5966 ACE CC=O SMILES CACTVS 3.341 5966 ACE CC=O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 5966 ACE CC=O SMILES 'OpenEye OEToolkits' 1.5.0 5966 ACE InChI=1S/C2H4O/c1-2-3/h2H,1H3 InChI InChI 1.03 5966 ACE IKHGUXGNUITLKF-UHFFFAOYSA-N InChIKey InChI 1.03 5966 ACE stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID acetaldehyde 'SYSTEMATIC NAME' ACDLabs 10.04 5966 ACE ethanal 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 5966 ACE stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C . C . . C . . N 0 . . . . no no . . . . 0.772 . -10.072 . 6.578 . -0.133 0.453 0.000 1 . 5966 ACE O . O . . O . . N 0 . . . . no no . . . . 1.973 . -10.223 . 6.862 . -1.113 -0.252 0.000 2 . 5966 ACE CH3 . CH3 . . C . . N 0 . . . . no no . . . . -0.322 . -10.677 . 7.405 . 1.241 -0.167 0.000 3 . 5966 ACE H . H . . H . . N 0 . . . . no no . . . . 0.685 . -9.453 . 5.669 . -0.240 1.528 0.000 4 . 5966 ACE H1 . H1 . . H . . N 0 . . . . no no . . . . -1.191 . -10.444 . 7.018 . 1.360 -0.785 0.890 5 . 5966 ACE H2 . H2 . . H . . N 0 . . . . no no . . . . -0.269 . -10.331 . 8.320 . 1.360 -0.785 -0.890 6 . 5966 ACE H3 . H3 . . H . . N 0 . . . . no no . . . . -0.221 . -11.652 . 7.418 . 1.995 0.620 0.000 7 . 5966 ACE stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . DOUB C O no N 1 . 5966 ACE 2 . SING C CH3 no N 2 . 5966 ACE 3 . SING C H no N 3 . 5966 ACE 4 . SING CH3 H1 no N 4 . 5966 ACE 5 . SING CH3 H2 no N 5 . 5966 ACE 6 . SING CH3 H3 no N 6 . 5966 ACE stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5966 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 'human advillin C-terminal headpiece' . . . 1 $HAcHP . . 2.0 1.8 2.2 mM . . . . 5966 1 stop_ save_ ####################### # Sample conditions # ####################### save_cond _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode cond _Sample_condition_list.Entry_ID 5966 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 4.2 0.05 n/a 5966 1 temperature 294 0.1 K 5966 1 stop_ save_ ############################ # Computer software used # ############################ save_Pronto _Software.Sf_category software _Software.Sf_framecode Pronto _Software.Entry_ID 5966 _Software.ID 1 _Software.Name Pronto _Software.Version 19990506 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID assignment 5966 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 5966 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5966 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer Bruker Avance . 500 . . . 5966 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 5966 _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 '1H-1H NOESY' . . . . . . . . . . . 1 $sample_1 . . . 1 $cond . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5966 1 2 '1H-1H TOCSY' . . . . . . . . . . . 1 $sample_1 . . . 1 $cond . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5966 1 3 '1H-1H DQF-COSY' . . . . . . . . . . . 1 $sample_1 . . . 1 $cond . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5966 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 5966 _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 H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . 1 $entry_citation . . 1 $entry_citation 5966 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_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_1 _Assigned_chem_shift_list.Entry_ID 5966 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $cond _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 $sample_1 . 5966 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 ACE H2 H 1 1.97 0.02 . 1 . . . . . . . . 5966 1 2 . 1 1 2 2 TYR H H 1 8.28 0.02 . 1 . . . . . . . . 5966 1 3 . 1 1 2 2 TYR HA H 1 4.48 0.02 . 1 . . . . . . . . 5966 1 4 . 1 1 2 2 TYR HB3 H 1 2.93 0.02 . 2 . . . . . . . . 5966 1 5 . 1 1 2 2 TYR HB2 H 1 2.93 0.02 . 2 . . . . . . . . 5966 1 6 . 1 1 2 2 TYR HD2 H 1 7.08 0.02 . 3 . . . . . . . . 5966 1 7 . 1 1 2 2 TYR HE2 H 1 6.79 0.02 . 3 . . . . . . . . 5966 1 8 . 1 1 3 3 LEU H H 1 8.06 0.02 . 1 . . . . . . . . 5966 1 9 . 1 1 3 3 LEU HA H 1 4.41 0.02 . 1 . . . . . . . . 5966 1 10 . 1 1 3 3 LEU HB3 H 1 1.62 0.02 . 1 . . . . . . . . 5966 1 11 . 1 1 3 3 LEU HB2 H 1 1.62 0.02 . 1 . . . . . . . . 5966 1 12 . 1 1 3 3 LEU HG H 1 1.46 0.02 . 1 . . . . . . . . 5966 1 13 . 1 1 3 3 LEU HD11 H 1 0.77 0.02 . 1 . . . . . . . . 5966 1 14 . 1 1 3 3 LEU HD12 H 1 0.77 0.02 . 1 . . . . . . . . 5966 1 15 . 1 1 3 3 LEU HD13 H 1 0.77 0.02 . 1 . . . . . . . . 5966 1 16 . 1 1 3 3 LEU HD21 H 1 0.77 0.02 . 1 . . . . . . . . 5966 1 17 . 1 1 3 3 LEU HD22 H 1 0.77 0.02 . 1 . . . . . . . . 5966 1 18 . 1 1 3 3 LEU HD23 H 1 0.77 0.02 . 1 . . . . . . . . 5966 1 19 . 1 1 4 4 SER H H 1 8.99 0.02 . 1 . . . . . . . . 5966 1 20 . 1 1 4 4 SER HA H 1 4.44 0.02 . 1 . . . . . . . . 5966 1 21 . 1 1 4 4 SER HB3 H 1 4.33 0.02 . 2 . . . . . . . . 5966 1 22 . 1 1 4 4 SER HB2 H 1 4.09 0.02 . 2 . . . . . . . . 5966 1 23 . 1 1 5 5 GLU H H 1 8.94 0.02 . 1 . . . . . . . . 5966 1 24 . 1 1 5 5 GLU HA H 1 4.11 0.02 . 1 . . . . . . . . 5966 1 25 . 1 1 5 5 GLU HB3 H 1 2.45 0.02 . 1 . . . . . . . . 5966 1 26 . 1 1 5 5 GLU HB2 H 1 2.45 0.02 . 1 . . . . . . . . 5966 1 27 . 1 1 5 5 GLU HG3 H 1 2.12 0.02 . 1 . . . . . . . . 5966 1 28 . 1 1 5 5 GLU HG2 H 1 2.12 0.02 . 1 . . . . . . . . 5966 1 29 . 1 1 6 6 GLN H H 1 8.56 0.02 . 1 . . . . . . . . 5966 1 30 . 1 1 6 6 GLN HA H 1 4.13 0.02 . 1 . . . . . . . . 5966 1 31 . 1 1 6 6 GLN HB3 H 1 2.01 0.02 . 1 . . . . . . . . 5966 1 32 . 1 1 6 6 GLN HB2 H 1 2.09 0.02 . 1 . . . . . . . . 5966 1 33 . 1 1 6 6 GLN HG3 H 1 2.42 0.02 . 2 . . . . . . . . 5966 1 34 . 1 1 6 6 GLN HG2 H 1 2.45 0.02 . 2 . . . . . . . . 5966 1 35 . 1 1 6 6 GLN HE22 H 1 6.45 0.02 . 2 . . . . . . . . 5966 1 36 . 1 1 6 6 GLN HE21 H 1 7.20 0.02 . 2 . . . . . . . . 5966 1 37 . 1 1 7 7 ASP H H 1 8.04 0.02 . 1 . . . . . . . . 5966 1 38 . 1 1 7 7 ASP HA H 1 4.48 0.02 . 1 . . . . . . . . 5966 1 39 . 1 1 7 7 ASP HB3 H 1 2.68 0.02 . 1 . . . . . . . . 5966 1 40 . 1 1 7 7 ASP HB2 H 1 2.83 0.02 . 1 . . . . . . . . 5966 1 41 . 1 1 8 8 PHE H H 1 8.62 0.02 . 1 . . . . . . . . 5966 1 42 . 1 1 8 8 PHE HA H 1 3.85 0.02 . 1 . . . . . . . . 5966 1 43 . 1 1 8 8 PHE HB3 H 1 3.38 0.02 . 1 . . . . . . . . 5966 1 44 . 1 1 8 8 PHE HB2 H 1 2.94 0.02 . 1 . . . . . . . . 5966 1 45 . 1 1 8 8 PHE HD2 H 1 7.18 0.02 . 3 . . . . . . . . 5966 1 46 . 1 1 8 8 PHE HE2 H 1 6.58 0.02 . 3 . . . . . . . . 5966 1 47 . 1 1 8 8 PHE HZ H 1 5.75 0.02 . 1 . . . . . . . . 5966 1 48 . 1 1 9 9 VAL H H 1 7.98 0.02 . 1 . . . . . . . . 5966 1 49 . 1 1 9 9 VAL HA H 1 3.83 0.02 . 1 . . . . . . . . 5966 1 50 . 1 1 9 9 VAL HB H 1 2.13 0.02 . 1 . . . . . . . . 5966 1 51 . 1 1 9 9 VAL HG11 H 1 0.85 0.02 . 1 . . . . . . . . 5966 1 52 . 1 1 9 9 VAL HG12 H 1 0.85 0.02 . 1 . . . . . . . . 5966 1 53 . 1 1 9 9 VAL HG13 H 1 0.85 0.02 . 1 . . . . . . . . 5966 1 54 . 1 1 9 9 VAL HG21 H 1 1.04 0.02 . 1 . . . . . . . . 5966 1 55 . 1 1 9 9 VAL HG22 H 1 1.04 0.02 . 1 . . . . . . . . 5966 1 56 . 1 1 9 9 VAL HG23 H 1 1.04 0.02 . 1 . . . . . . . . 5966 1 57 . 1 1 10 10 SER H H 1 7.96 0.02 . 1 . . . . . . . . 5966 1 58 . 1 1 10 10 SER HA H 1 4.17 0.02 . 1 . . . . . . . . 5966 1 59 . 1 1 10 10 SER HB3 H 1 3.96 0.02 . 2 . . . . . . . . 5966 1 60 . 1 1 10 10 SER HB2 H 1 4.03 0.02 . 2 . . . . . . . . 5966 1 61 . 1 1 11 11 VAL H H 1 7.76 0.02 . 1 . . . . . . . . 5966 1 62 . 1 1 11 11 VAL HA H 1 3.60 0.02 . 1 . . . . . . . . 5966 1 63 . 1 1 11 11 VAL HB H 1 1.44 0.02 . 1 . . . . . . . . 5966 1 64 . 1 1 11 11 VAL HG11 H 1 -0.13 0.02 . 1 . . . . . . . . 5966 1 65 . 1 1 11 11 VAL HG12 H 1 -0.13 0.02 . 1 . . . . . . . . 5966 1 66 . 1 1 11 11 VAL HG13 H 1 -0.13 0.02 . 1 . . . . . . . . 5966 1 67 . 1 1 11 11 VAL HG21 H 1 0.75 0.02 . 1 . . . . . . . . 5966 1 68 . 1 1 11 11 VAL HG22 H 1 0.75 0.02 . 1 . . . . . . . . 5966 1 69 . 1 1 11 11 VAL HG23 H 1 0.75 0.02 . 1 . . . . . . . . 5966 1 70 . 1 1 12 12 PHE H H 1 8.40 0.02 . 1 . . . . . . . . 5966 1 71 . 1 1 12 12 PHE HA H 1 4.34 0.02 . 1 . . . . . . . . 5966 1 72 . 1 1 12 12 PHE HB3 H 1 2.99 0.02 . 1 . . . . . . . . 5966 1 73 . 1 1 12 12 PHE HB2 H 1 2.59 0.02 . 1 . . . . . . . . 5966 1 74 . 1 1 12 12 PHE HD2 H 1 6.47 0.02 . 3 . . . . . . . . 5966 1 75 . 1 1 12 12 PHE HE2 H 1 6.61 0.02 . 3 . . . . . . . . 5966 1 76 . 1 1 12 12 PHE HZ H 1 6.80 0.02 . 1 . . . . . . . . 5966 1 77 . 1 1 13 13 GLY H H 1 8.59 0.02 . 1 . . . . . . . . 5966 1 78 . 1 1 13 13 GLY HA3 H 1 3.88 0.02 . 2 . . . . . . . . 5966 1 79 . 1 1 13 13 GLY HA2 H 1 4.20 0.02 . 2 . . . . . . . . 5966 1 80 . 1 1 14 14 ILE H H 1 7.33 0.02 . 1 . . . . . . . . 5966 1 81 . 1 1 14 14 ILE HA H 1 4.79 0.02 . 1 . . . . . . . . 5966 1 82 . 1 1 14 14 ILE HB H 1 2.21 0.02 . 1 . . . . . . . . 5966 1 83 . 1 1 14 14 ILE HG13 H 1 0.89 0.02 . 1 . . . . . . . . 5966 1 84 . 1 1 14 14 ILE HG12 H 1 0.89 0.02 . 1 . . . . . . . . 5966 1 85 . 1 1 14 14 ILE HG21 H 1 0.99 0.02 . 1 . . . . . . . . 5966 1 86 . 1 1 14 14 ILE HG22 H 1 0.99 0.02 . 1 . . . . . . . . 5966 1 87 . 1 1 14 14 ILE HG23 H 1 0.99 0.02 . 1 . . . . . . . . 5966 1 88 . 1 1 14 14 ILE HD11 H 1 1.56 0.02 . 1 . . . . . . . . 5966 1 89 . 1 1 14 14 ILE HD12 H 1 1.56 0.02 . 1 . . . . . . . . 5966 1 90 . 1 1 14 14 ILE HD13 H 1 1.56 0.02 . 1 . . . . . . . . 5966 1 91 . 1 1 15 15 THR H H 1 8.28 0.02 . 1 . . . . . . . . 5966 1 92 . 1 1 15 15 THR HA H 1 4.51 0.02 . 1 . . . . . . . . 5966 1 93 . 1 1 15 15 THR HB H 1 4.70 0.02 . 1 . . . . . . . . 5966 1 94 . 1 1 15 15 THR HG21 H 1 1.28 0.02 . 1 . . . . . . . . 5966 1 95 . 1 1 15 15 THR HG22 H 1 1.28 0.02 . 1 . . . . . . . . 5966 1 96 . 1 1 15 15 THR HG23 H 1 1.28 0.02 . 1 . . . . . . . . 5966 1 97 . 1 1 16 16 ARG H H 1 8.88 0.02 . 1 . . . . . . . . 5966 1 98 . 1 1 16 16 ARG HA H 1 3.09 0.02 . 1 . . . . . . . . 5966 1 99 . 1 1 16 16 ARG HB3 H 1 1.23 0.02 . 2 . . . . . . . . 5966 1 100 . 1 1 16 16 ARG HB2 H 1 1.37 0.02 . 2 . . . . . . . . 5966 1 101 . 1 1 16 16 ARG HG3 H 1 0.56 0.02 . 2 . . . . . . . . 5966 1 102 . 1 1 16 16 ARG HG2 H 1 0.93 0.02 . 2 . . . . . . . . 5966 1 103 . 1 1 16 16 ARG HD3 H 1 2.79 0.02 . 2 . . . . . . . . 5966 1 104 . 1 1 16 16 ARG HD2 H 1 2.93 0.02 . 2 . . . . . . . . 5966 1 105 . 1 1 17 17 GLY H H 1 8.67 0.02 . 1 . . . . . . . . 5966 1 106 . 1 1 17 17 GLY HA3 H 1 3.74 0.02 . 1 . . . . . . . . 5966 1 107 . 1 1 17 17 GLY HA2 H 1 3.74 0.02 . 1 . . . . . . . . 5966 1 108 . 1 1 18 18 GLN H H 1 7.76 0.02 . 1 . . . . . . . . 5966 1 109 . 1 1 18 18 GLN HA H 1 3.98 0.02 . 1 . . . . . . . . 5966 1 110 . 1 1 18 18 GLN HB3 H 1 2.40 0.02 . 1 . . . . . . . . 5966 1 111 . 1 1 18 18 GLN HB2 H 1 2.40 0.02 . 1 . . . . . . . . 5966 1 112 . 1 1 18 18 GLN HG3 H 1 1.92 0.02 . 1 . . . . . . . . 5966 1 113 . 1 1 18 18 GLN HG2 H 1 1.92 0.02 . 1 . . . . . . . . 5966 1 114 . 1 1 18 18 GLN HE22 H 1 6.92 0.02 . 1 . . . . . . . . 5966 1 115 . 1 1 18 18 GLN HE21 H 1 7.60 0.02 . 1 . . . . . . . . 5966 1 116 . 1 1 19 19 PHE H H 1 8.76 0.02 . 1 . . . . . . . . 5966 1 117 . 1 1 19 19 PHE HA H 1 3.87 0.02 . 1 . . . . . . . . 5966 1 118 . 1 1 19 19 PHE HB3 H 1 3.18 0.02 . 1 . . . . . . . . 5966 1 119 . 1 1 19 19 PHE HB2 H 1 2.94 0.02 . 1 . . . . . . . . 5966 1 120 . 1 1 19 19 PHE HD2 H 1 6.93 0.02 . 3 . . . . . . . . 5966 1 121 . 1 1 19 19 PHE HE2 H 1 7.03 0.02 . 3 . . . . . . . . 5966 1 122 . 1 1 19 19 PHE HZ H 1 7.03 0.02 . 1 . . . . . . . . 5966 1 123 . 1 1 20 20 ALA H H 1 8.12 0.02 . 1 . . . . . . . . 5966 1 124 . 1 1 20 20 ALA HA H 1 3.90 0.02 . 1 . . . . . . . . 5966 1 125 . 1 1 20 20 ALA HB1 H 1 1.45 0.02 . 1 . . . . . . . . 5966 1 126 . 1 1 20 20 ALA HB2 H 1 1.45 0.02 . 1 . . . . . . . . 5966 1 127 . 1 1 20 20 ALA HB3 H 1 1.45 0.02 . 1 . . . . . . . . 5966 1 128 . 1 1 21 21 ALA H H 1 6.97 0.02 . 1 . . . . . . . . 5966 1 129 . 1 1 21 21 ALA HA H 1 4.25 0.02 . 1 . . . . . . . . 5966 1 130 . 1 1 21 21 ALA HB1 H 1 1.39 0.02 . 1 . . . . . . . . 5966 1 131 . 1 1 21 21 ALA HB2 H 1 1.39 0.02 . 1 . . . . . . . . 5966 1 132 . 1 1 21 21 ALA HB3 H 1 1.39 0.02 . 1 . . . . . . . . 5966 1 133 . 1 1 22 22 LEU H H 1 7.29 0.02 . 1 . . . . . . . . 5966 1 134 . 1 1 22 22 LEU HA H 1 4.28 0.02 . 1 . . . . . . . . 5966 1 135 . 1 1 22 22 LEU HB3 H 1 0.76 0.02 . 1 . . . . . . . . 5966 1 136 . 1 1 22 22 LEU HB2 H 1 1.58 0.02 . 1 . . . . . . . . 5966 1 137 . 1 1 22 22 LEU HG H 1 1.89 0.02 . 1 . . . . . . . . 5966 1 138 . 1 1 22 22 LEU HD11 H 1 0.52 0.02 . 1 . . . . . . . . 5966 1 139 . 1 1 22 22 LEU HD12 H 1 0.52 0.02 . 1 . . . . . . . . 5966 1 140 . 1 1 22 22 LEU HD13 H 1 0.52 0.02 . 1 . . . . . . . . 5966 1 141 . 1 1 22 22 LEU HD21 H 1 0.72 0.02 . 1 . . . . . . . . 5966 1 142 . 1 1 22 22 LEU HD22 H 1 0.72 0.02 . 1 . . . . . . . . 5966 1 143 . 1 1 22 22 LEU HD23 H 1 0.72 0.02 . 1 . . . . . . . . 5966 1 144 . 1 1 23 23 PRO HA H 1 4.34 0.02 . 1 . . . . . . . . 5966 1 145 . 1 1 23 23 PRO HB3 H 1 2.38 0.02 . 1 . . . . . . . . 5966 1 146 . 1 1 23 23 PRO HB2 H 1 1.04 0.02 . 1 . . . . . . . . 5966 1 147 . 1 1 23 23 PRO HG3 H 1 2.07 0.02 . 1 . . . . . . . . 5966 1 148 . 1 1 23 23 PRO HG2 H 1 1.57 0.02 . 1 . . . . . . . . 5966 1 149 . 1 1 23 23 PRO HD3 H 1 3.76 0.02 . 2 . . . . . . . . 5966 1 150 . 1 1 23 23 PRO HD2 H 1 3.07 0.02 . 2 . . . . . . . . 5966 1 151 . 1 1 24 24 GLY H H 1 8.98 0.02 . 1 . . . . . . . . 5966 1 152 . 1 1 24 24 GLY HA3 H 1 3.50 0.02 . 2 . . . . . . . . 5966 1 153 . 1 1 24 24 GLY HA2 H 1 4.00 0.02 . 2 . . . . . . . . 5966 1 154 . 1 1 25 25 TRP H H 1 8.28 0.02 . 1 . . . . . . . . 5966 1 155 . 1 1 25 25 TRP HA H 1 4.39 0.02 . 1 . . . . . . . . 5966 1 156 . 1 1 25 25 TRP HB3 H 1 3.25 0.02 . 1 . . . . . . . . 5966 1 157 . 1 1 25 25 TRP HB2 H 1 3.49 0.02 . 1 . . . . . . . . 5966 1 158 . 1 1 25 25 TRP HD1 H 1 7.51 0.02 . 1 . . . . . . . . 5966 1 159 . 1 1 25 25 TRP HE1 H 1 10.55 0.02 . 1 . . . . . . . . 5966 1 160 . 1 1 25 25 TRP HE3 H 1 7.31 0.02 . 1 . . . . . . . . 5966 1 161 . 1 1 25 25 TRP HZ2 H 1 7.53 0.02 . 1 . . . . . . . . 5966 1 162 . 1 1 25 25 TRP HZ3 H 1 7.14 0.02 . 1 . . . . . . . . 5966 1 163 . 1 1 25 25 TRP HH2 H 1 7.26 0.02 . 1 . . . . . . . . 5966 1 164 . 1 1 26 26 LYS H H 1 6.18 0.02 . 1 . . . . . . . . 5966 1 165 . 1 1 26 26 LYS HA H 1 3.66 0.02 . 1 . . . . . . . . 5966 1 166 . 1 1 26 26 LYS HB3 H 1 1.21 0.02 . 1 . . . . . . . . 5966 1 167 . 1 1 26 26 LYS HB2 H 1 0.03 0.02 . 1 . . . . . . . . 5966 1 168 . 1 1 26 26 LYS HG3 H 1 0.80 0.02 . 1 . . . . . . . . 5966 1 169 . 1 1 26 26 LYS HG2 H 1 0.97 0.02 . 1 . . . . . . . . 5966 1 170 . 1 1 26 26 LYS HD3 H 1 1.39 0.02 . 2 . . . . . . . . 5966 1 171 . 1 1 26 26 LYS HD2 H 1 1.48 0.02 . 2 . . . . . . . . 5966 1 172 . 1 1 26 26 LYS HE3 H 1 2.83 0.02 . 1 . . . . . . . . 5966 1 173 . 1 1 26 26 LYS HE2 H 1 2.83 0.02 . 1 . . . . . . . . 5966 1 174 . 1 1 27 27 GLN H H 1 7.52 0.02 . 1 . . . . . . . . 5966 1 175 . 1 1 27 27 GLN HA H 1 3.42 0.02 . 1 . . . . . . . . 5966 1 176 . 1 1 27 27 GLN HB3 H 1 1.92 0.02 . 1 . . . . . . . . 5966 1 177 . 1 1 27 27 GLN HB2 H 1 1.86 0.02 . 1 . . . . . . . . 5966 1 178 . 1 1 27 27 GLN HG3 H 1 1.75 0.02 . 2 . . . . . . . . 5966 1 179 . 1 1 27 27 GLN HG2 H 1 0.83 0.02 . 2 . . . . . . . . 5966 1 180 . 1 1 27 27 GLN HE22 H 1 6.52 0.02 . 1 . . . . . . . . 5966 1 181 . 1 1 27 27 GLN HE21 H 1 7.28 0.02 . 1 . . . . . . . . 5966 1 182 . 1 1 28 28 LEU H H 1 7.77 0.02 . 1 . . . . . . . . 5966 1 183 . 1 1 28 28 LEU HA H 1 4.09 0.02 . 1 . . . . . . . . 5966 1 184 . 1 1 28 28 LEU HB3 H 1 1.79 0.02 . 1 . . . . . . . . 5966 1 185 . 1 1 28 28 LEU HB2 H 1 1.71 0.02 . 1 . . . . . . . . 5966 1 186 . 1 1 28 28 LEU HG H 1 1.75 0.02 . 1 . . . . . . . . 5966 1 187 . 1 1 28 28 LEU HD11 H 1 0.95 0.02 . 1 . . . . . . . . 5966 1 188 . 1 1 28 28 LEU HD12 H 1 0.95 0.02 . 1 . . . . . . . . 5966 1 189 . 1 1 28 28 LEU HD13 H 1 0.95 0.02 . 1 . . . . . . . . 5966 1 190 . 1 1 28 28 LEU HD21 H 1 0.95 0.02 . 1 . . . . . . . . 5966 1 191 . 1 1 28 28 LEU HD22 H 1 0.95 0.02 . 1 . . . . . . . . 5966 1 192 . 1 1 28 28 LEU HD23 H 1 0.95 0.02 . 1 . . . . . . . . 5966 1 193 . 1 1 29 29 GLN H H 1 7.74 0.02 . 1 . . . . . . . . 5966 1 194 . 1 1 29 29 GLN HA H 1 4.08 0.02 . 1 . . . . . . . . 5966 1 195 . 1 1 29 29 GLN HB3 H 1 2.40 0.02 . 1 . . . . . . . . 5966 1 196 . 1 1 29 29 GLN HB2 H 1 2.30 0.02 . 1 . . . . . . . . 5966 1 197 . 1 1 29 29 GLN HG3 H 1 2.69 0.02 . 1 . . . . . . . . 5966 1 198 . 1 1 29 29 GLN HG2 H 1 2.69 0.02 . 1 . . . . . . . . 5966 1 199 . 1 1 29 29 GLN HE22 H 1 7.04 0.02 . 1 . . . . . . . . 5966 1 200 . 1 1 29 29 GLN HE21 H 1 7.76 0.02 . 1 . . . . . . . . 5966 1 201 . 1 1 30 30 MET H H 1 8.40 0.02 . 1 . . . . . . . . 5966 1 202 . 1 1 30 30 MET HA H 1 4.22 0.02 . 1 . . . . . . . . 5966 1 203 . 1 1 30 30 MET HB3 H 1 2.32 0.02 . 1 . . . . . . . . 5966 1 204 . 1 1 30 30 MET HB2 H 1 2.32 0.02 . 1 . . . . . . . . 5966 1 205 . 1 1 30 30 MET HG3 H 1 2.64 0.02 . 2 . . . . . . . . 5966 1 206 . 1 1 30 30 MET HG2 H 1 2.81 0.02 . 2 . . . . . . . . 5966 1 207 . 1 1 30 30 MET HE1 H 1 2.20 0.02 . 1 . . . . . . . . 5966 1 208 . 1 1 30 30 MET HE2 H 1 2.20 0.02 . 1 . . . . . . . . 5966 1 209 . 1 1 30 30 MET HE3 H 1 2.20 0.02 . 1 . . . . . . . . 5966 1 210 . 1 1 31 31 LYS H H 1 8.24 0.02 . 1 . . . . . . . . 5966 1 211 . 1 1 31 31 LYS HA H 1 4.03 0.02 . 1 . . . . . . . . 5966 1 212 . 1 1 31 31 LYS HB3 H 1 1.93 0.02 . 1 . . . . . . . . 5966 1 213 . 1 1 31 31 LYS HB2 H 1 2.08 0.02 . 1 . . . . . . . . 5966 1 214 . 1 1 31 31 LYS HG3 H 1 1.37 0.02 . 2 . . . . . . . . 5966 1 215 . 1 1 31 31 LYS HG2 H 1 2.04 0.02 . 2 . . . . . . . . 5966 1 216 . 1 1 31 31 LYS HD3 H 1 1.77 0.02 . 1 . . . . . . . . 5966 1 217 . 1 1 31 31 LYS HD2 H 1 1.77 0.02 . 1 . . . . . . . . 5966 1 218 . 1 1 31 31 LYS HE3 H 1 2.89 0.02 . 1 . . . . . . . . 5966 1 219 . 1 1 31 31 LYS HE2 H 1 2.89 0.02 . 1 . . . . . . . . 5966 1 220 . 1 1 32 32 LYS H H 1 8.32 0.02 . 1 . . . . . . . . 5966 1 221 . 1 1 32 32 LYS HA H 1 4.12 0.02 . 1 . . . . . . . . 5966 1 222 . 1 1 32 32 LYS HB3 H 1 1.99 0.02 . 1 . . . . . . . . 5966 1 223 . 1 1 32 32 LYS HB2 H 1 1.99 0.02 . 1 . . . . . . . . 5966 1 224 . 1 1 32 32 LYS HG3 H 1 1.44 0.02 . 2 . . . . . . . . 5966 1 225 . 1 1 32 32 LYS HG2 H 1 1.58 0.02 . 2 . . . . . . . . 5966 1 226 . 1 1 32 32 LYS HD3 H 1 1.69 0.02 . 1 . . . . . . . . 5966 1 227 . 1 1 32 32 LYS HD2 H 1 1.69 0.02 . 1 . . . . . . . . 5966 1 228 . 1 1 32 32 LYS HE3 H 1 2.92 0.02 . 1 . . . . . . . . 5966 1 229 . 1 1 32 32 LYS HE2 H 1 2.92 0.02 . 1 . . . . . . . . 5966 1 230 . 1 1 33 33 GLU H H 1 8.31 0.02 . 1 . . . . . . . . 5966 1 231 . 1 1 33 33 GLU HA H 1 4.12 0.02 . 1 . . . . . . . . 5966 1 232 . 1 1 33 33 GLU HB3 H 1 2.31 0.02 . 1 . . . . . . . . 5966 1 233 . 1 1 33 33 GLU HB2 H 1 2.20 0.02 . 1 . . . . . . . . 5966 1 234 . 1 1 33 33 GLU HG3 H 1 2.48 0.02 . 2 . . . . . . . . 5966 1 235 . 1 1 33 33 GLU HG2 H 1 2.62 0.02 . 2 . . . . . . . . 5966 1 236 . 1 1 34 34 LYS H H 1 7.58 0.02 . 1 . . . . . . . . 5966 1 237 . 1 1 34 34 LYS HA H 1 4.38 0.02 . 1 . . . . . . . . 5966 1 238 . 1 1 34 34 LYS HB3 H 1 1.74 0.02 . 1 . . . . . . . . 5966 1 239 . 1 1 34 34 LYS HB2 H 1 1.65 0.02 . 1 . . . . . . . . 5966 1 240 . 1 1 34 34 LYS HG3 H 1 1.08 0.02 . 1 . . . . . . . . 5966 1 241 . 1 1 34 34 LYS HG2 H 1 1.08 0.02 . 1 . . . . . . . . 5966 1 242 . 1 1 34 34 LYS HD3 H 1 1.38 0.02 . 2 . . . . . . . . 5966 1 243 . 1 1 34 34 LYS HD2 H 1 1.51 0.02 . 2 . . . . . . . . 5966 1 244 . 1 1 34 34 LYS HE3 H 1 2.88 0.02 . 1 . . . . . . . . 5966 1 245 . 1 1 34 34 LYS HE2 H 1 2.88 0.02 . 1 . . . . . . . . 5966 1 246 . 1 1 35 35 GLY H H 1 7.89 0.02 . 1 . . . . . . . . 5966 1 247 . 1 1 35 35 GLY HA3 H 1 3.85 0.02 . 2 . . . . . . . . 5966 1 248 . 1 1 35 35 GLY HA2 H 1 3.96 0.02 . 2 . . . . . . . . 5966 1 249 . 1 1 36 36 LEU H H 1 7.91 0.02 . 1 . . . . . . . . 5966 1 250 . 1 1 36 36 LEU HA H 1 4.43 0.02 . 1 . . . . . . . . 5966 1 251 . 1 1 36 36 LEU HB3 H 1 1.46 0.02 . 1 . . . . . . . . 5966 1 252 . 1 1 36 36 LEU HB2 H 1 1.46 0.02 . 1 . . . . . . . . 5966 1 253 . 1 1 36 36 LEU HG H 1 1.62 0.02 . 1 . . . . . . . . 5966 1 254 . 1 1 36 36 LEU HD11 H 1 0.77 0.02 . 1 . . . . . . . . 5966 1 255 . 1 1 36 36 LEU HD12 H 1 0.77 0.02 . 1 . . . . . . . . 5966 1 256 . 1 1 36 36 LEU HD13 H 1 0.77 0.02 . 1 . . . . . . . . 5966 1 257 . 1 1 36 36 LEU HD21 H 1 0.77 0.02 . 1 . . . . . . . . 5966 1 258 . 1 1 36 36 LEU HD22 H 1 0.77 0.02 . 1 . . . . . . . . 5966 1 259 . 1 1 36 36 LEU HD23 H 1 0.77 0.02 . 1 . . . . . . . . 5966 1 260 . 1 1 37 37 PHE H H 1 7.69 0.02 . 1 . . . . . . . . 5966 1 261 . 1 1 37 37 PHE HA H 1 4.41 0.02 . 1 . . . . . . . . 5966 1 262 . 1 1 37 37 PHE HB3 H 1 2.92 0.02 . 2 . . . . . . . . 5966 1 263 . 1 1 37 37 PHE HB2 H 1 3.10 0.02 . 2 . . . . . . . . 5966 1 264 . 1 1 37 37 PHE HD2 H 1 7.22 0.02 . 3 . . . . . . . . 5966 1 265 . 1 1 37 37 PHE HE2 H 1 7.33 0.02 . 3 . . . . . . . . 5966 1 266 . 1 1 37 37 PHE HZ H 1 7.26 0.02 . 1 . . . . . . . . 5966 1 stop_ save_