data_5262 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5262 _Entry.Title ; Backbone 1H and 15N Chemical Shift Assignements for the first fibronectin type II module of MMP-2 (col-1) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2002-01-20 _Entry.Accession_date 2002-01-21 _Entry.Last_release_date 2002-01-21 _Entry.Original_release_date 2002-01-21 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Marion Gehrmann . . . . 5262 2 Klara Briknarova . . . . 5262 3 Laszlo Banyai . . . . 5262 4 Laszlo Patthy . . . . 5262 5 Miguel Llinas . . . . 5262 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 5262 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 62 5262 '1H chemical shifts' 397 5262 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 . . 2002-06-13 . original BMRB . 5262 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 4510 'The Second Type II Module From Human Matrix Metalloproteinase 2' 5262 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5262 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 21925710 _Citation.DOI . _Citation.PubMed_ID 11928808 _Citation.Full_citation . _Citation.Title ; The Col-1 Module of Human Matrix Metalloproteinase-2 (MMP-2): Structural/Functional Relatedness between Gelatin-binding Fibronectin Type II Modules and Lysine-binding Kringle Domains ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biol. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume 383 _Citation.Journal_issue 1 _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 137 _Citation.Page_last 148 _Citation.Year 2002 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Marion Gehrmann . . . . 5262 1 2 Klara Briknarova . . . . 5262 1 3 Laszlo Banyai . . . . 5262 1 4 Laszlo Patthy . . . . 5262 1 5 Miguel Llinas . . . . 5262 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Fibronectin type II modules' 5262 1 'MMP-2 col-gelatin interactionn' 5262 1 'kringle-fibronectin type II structural homology' 5262 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_col-1 _Assembly.Sf_category assembly _Assembly.Sf_framecode system_col-1 _Assembly.Entry_ID 5262 _Assembly.ID 1 _Assembly.Name 'first fibronectin type II module of human matrix metalloproteinase 2' _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 'all disulfide bound' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number 3.4.24.24 _Assembly.Details 'The structure in 1KS0 was calculated for R1 to A59.' _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID complex 5262 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 col-1 1 $col-1 . . . native . . . . . 5262 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 14 14 SG . 1 . 1 CYS 40 40 SG . . . . . . . . . . . . 5262 1 2 disulfide single . 1 . 1 CYS 28 28 SG . 1 . 1 CYS 55 55 SG . . . . . . . . . . . . 5262 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 yes PDB 1CK7 . . . . . 'chain A, Gelatinase a (Full-Length)' 5262 1 yes PDB 1KS0 . . . . . 'the first fibronectin type II mdoule from human matrix metalloproteinase' 5262 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID col-1 abbreviation 5262 1 'first fibronectin type II module of human matrix metalloproteinase 2' system 5262 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_col-1 _Entity.Sf_category entity _Entity.Sf_framecode col-1 _Entity.Entry_ID 5262 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'the first fibronectin type II module of human matrix metalloproteinase' _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 ; RIPVKYGNADGEYCKFPFLF NGKEYNSCTDTGRSDGFLWC STTYNFEKDGKYGFCPHEAL ; _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 60 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all disulfide bound' _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 . _Entity.DB_query_date 2008-08-19 _Entity.DB_query_revised_last_date 2008-08-19 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 . no PDB 1KS0 . 'The First Fibronectin Type Ii Module From Human Matrix Metalloproteinase 2' . . . . . 100.00 63 100.00 100.00 5.15e-28 . . . . 5262 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID col-1 abbreviation 5262 1 'the first fibronectin type II module of human matrix metalloproteinase' common 5262 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 . ARG . 5262 1 2 . ILE . 5262 1 3 . PRO . 5262 1 4 . VAL . 5262 1 5 . LYS . 5262 1 6 . TYR . 5262 1 7 . GLY . 5262 1 8 . ASN . 5262 1 9 . ALA . 5262 1 10 . ASP . 5262 1 11 . GLY . 5262 1 12 . GLU . 5262 1 13 . TYR . 5262 1 14 . CYS . 5262 1 15 . LYS . 5262 1 16 . PHE . 5262 1 17 . PRO . 5262 1 18 . PHE . 5262 1 19 . LEU . 5262 1 20 . PHE . 5262 1 21 . ASN . 5262 1 22 . GLY . 5262 1 23 . LYS . 5262 1 24 . GLU . 5262 1 25 . TYR . 5262 1 26 . ASN . 5262 1 27 . SER . 5262 1 28 . CYS . 5262 1 29 . THR . 5262 1 30 . ASP . 5262 1 31 . THR . 5262 1 32 . GLY . 5262 1 33 . ARG . 5262 1 34 . SER . 5262 1 35 . ASP . 5262 1 36 . GLY . 5262 1 37 . PHE . 5262 1 38 . LEU . 5262 1 39 . TRP . 5262 1 40 . CYS . 5262 1 41 . SER . 5262 1 42 . THR . 5262 1 43 . THR . 5262 1 44 . TYR . 5262 1 45 . ASN . 5262 1 46 . PHE . 5262 1 47 . GLU . 5262 1 48 . LYS . 5262 1 49 . ASP . 5262 1 50 . GLY . 5262 1 51 . LYS . 5262 1 52 . TYR . 5262 1 53 . GLY . 5262 1 54 . PHE . 5262 1 55 . CYS . 5262 1 56 . PRO . 5262 1 57 . HIS . 5262 1 58 . GLU . 5262 1 59 . ALA . 5262 1 60 . LEU . 5262 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 . ARG 1 1 5262 1 . ILE 2 2 5262 1 . PRO 3 3 5262 1 . VAL 4 4 5262 1 . LYS 5 5 5262 1 . TYR 6 6 5262 1 . GLY 7 7 5262 1 . ASN 8 8 5262 1 . ALA 9 9 5262 1 . ASP 10 10 5262 1 . GLY 11 11 5262 1 . GLU 12 12 5262 1 . TYR 13 13 5262 1 . CYS 14 14 5262 1 . LYS 15 15 5262 1 . PHE 16 16 5262 1 . PRO 17 17 5262 1 . PHE 18 18 5262 1 . LEU 19 19 5262 1 . PHE 20 20 5262 1 . ASN 21 21 5262 1 . GLY 22 22 5262 1 . LYS 23 23 5262 1 . GLU 24 24 5262 1 . TYR 25 25 5262 1 . ASN 26 26 5262 1 . SER 27 27 5262 1 . CYS 28 28 5262 1 . THR 29 29 5262 1 . ASP 30 30 5262 1 . THR 31 31 5262 1 . GLY 32 32 5262 1 . ARG 33 33 5262 1 . SER 34 34 5262 1 . ASP 35 35 5262 1 . GLY 36 36 5262 1 . PHE 37 37 5262 1 . LEU 38 38 5262 1 . TRP 39 39 5262 1 . CYS 40 40 5262 1 . SER 41 41 5262 1 . THR 42 42 5262 1 . THR 43 43 5262 1 . TYR 44 44 5262 1 . ASN 45 45 5262 1 . PHE 46 46 5262 1 . GLU 47 47 5262 1 . LYS 48 48 5262 1 . ASP 49 49 5262 1 . GLY 50 50 5262 1 . LYS 51 51 5262 1 . TYR 52 52 5262 1 . GLY 53 53 5262 1 . PHE 54 54 5262 1 . CYS 55 55 5262 1 . PRO 56 56 5262 1 . HIS 57 57 5262 1 . GLU 58 58 5262 1 . ALA 59 59 5262 1 . LEU 60 60 5262 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 5262 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $col-1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 5262 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 5262 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $col-1 . 'recombinant technology' 'Escherichia coli' 'E. coli' . . Escherichia coli . . . plasmid . . . . . 'The first three residues (Arg Ile Pro) are cloning artifacts.' 5262 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5262 _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 'the first fibronectin type II module of human matrix metalloproteinase' . . . 1 $col-1 . . 0.5 . . mM . . . . 5262 1 2 H2O . . . . . . . 90 . . % . . . . 5262 1 3 acetone [U-2H] . . . . . . 10 . . % . . . . 5262 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 5262 _Sample.ID 2 _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 'the first fibronectin type II module of human matrix metalloproteinase' . . . 1 $col-1 . . 0.5 . . mM . . . . 5262 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 5262 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; The sample included the tail Leu Phe Thr Met, which wasn't present in the unlabelled sample. ; _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 'the first fibronectin type II module of human matrix metalloproteinase' [U-15N] . . 1 $col-1 . . 0.7 . . mM . . . . 5262 3 stop_ save_ ####################### # Sample conditions # ####################### save_condition_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode condition_1 _Sample_condition_list.Entry_ID 5262 _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* 7.3 0.2 n/a 5262 1 temperature 298 1 K 5262 1 stop_ save_ save_condition_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode condition_2 _Sample_condition_list.Entry_ID 5262 _Sample_condition_list.ID 2 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH* 6.0 0.2 n/a 5262 2 temperature 298 1 K 5262 2 stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Software.Sf_category software _Software.Sf_framecode XWINNMR _Software.Entry_ID 5262 _Software.ID 1 _Software.Type . _Software.Name XWINNMR _Software.Version 2.0 _Software.DOI . _Software.Details 'Bruker, Germany' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'experiment acquisition' 5262 1 stop_ save_ save_FELIX _Software.Sf_category software _Software.Sf_framecode FELIX _Software.Entry_ID 5262 _Software.ID 2 _Software.Type . _Software.Name FELIX _Software.Version 98 _Software.DOI . _Software.Details 'Molecular Simulations, Inc, San Diego, CA' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data processing and assignment' 5262 2 stop_ save_ save_XPLOR _Software.Sf_category software _Software.Sf_framecode XPLOR _Software.Entry_ID 5262 _Software.ID 3 _Software.Type . _Software.Name XPLOR _Software.Version 3.851 _Software.DOI . _Software.Details Brunger loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure calculation' 5262 3 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 5262 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AvanceDMX _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 5262 _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 AvanceDMX . 500 . . . 5262 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 5262 _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 COSY' . . . . . . . . . . . . . . . . . . . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5262 1 2 '2D TOCSY' . . . . . . . . . . . . . . . . . . . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5262 1 3 '2D NOESY' . . . . . . . . . . . . . . . . . . . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5262 1 4 '2D 1H-15N HSQC' . . . . . . . . . . . . . . . . . . . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5262 1 5 '3D HNHA' . . . . . . . . . . . . . . . . . . . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5262 1 6 '3D HNHB' . . . . . . . . . . . . . . . . . . . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5262 1 7 '3D 15N-edited TOCSY' . . . . . . . . . . . . . . . . . . . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5262 1 8 '3D 15N-edited NOESY' . . . . . . . . . . . . . . . . . . . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5262 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 5262 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . 5262 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . 5262 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 5262 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $condition_2 _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 '2D COSY' . . . 5262 1 2 '2D TOCSY' . . . 5262 1 3 '2D NOESY' . . . 5262 1 4 '2D 1H-15N HSQC' . . . 5262 1 5 '3D HNHA' . . . 5262 1 6 '3D HNHB' . . . 5262 1 7 '3D 15N-edited TOCSY' . . . 5262 1 8 '3D 15N-edited NOESY' . . . 5262 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 ARG HA H 1 4.52 0.01 . 1 . . . . . . . . . 5262 1 2 . 1 1 1 1 ARG HB2 H 1 1.50 0.01 . 2 . . . . . . . . . 5262 1 3 . 1 1 1 1 ARG HB3 H 1 1.59 0.01 . 2 . . . . . . . . . 5262 1 4 . 1 1 1 1 ARG HG2 H 1 1.61 0.01 . 1 . . . . . . . . . 5262 1 5 . 1 1 1 1 ARG HG3 H 1 1.61 0.01 . 1 . . . . . . . . . 5262 1 6 . 1 1 1 1 ARG HD2 H 1 2.87 0.01 . 1 . . . . . . . . . 5262 1 7 . 1 1 1 1 ARG HD3 H 1 2.87 0.01 . 1 . . . . . . . . . 5262 1 8 . 1 1 2 2 ILE H H 1 7.91 0.01 . 1 . . . . . . . . . 5262 1 9 . 1 1 2 2 ILE HA H 1 4.23 0.01 . 1 . . . . . . . . . 5262 1 10 . 1 1 2 2 ILE HB H 1 1.56 0.01 . 1 . . . . . . . . . 5262 1 11 . 1 1 2 2 ILE HG12 H 1 1.45 0.01 . 2 . . . . . . . . . 5262 1 12 . 1 1 2 2 ILE HG13 H 1 0.85 0.01 . 2 . . . . . . . . . 5262 1 13 . 1 1 2 2 ILE HG21 H 1 0.78 0.01 . 1 . . . . . . . . . 5262 1 14 . 1 1 2 2 ILE HG22 H 1 0.78 0.01 . 1 . . . . . . . . . 5262 1 15 . 1 1 2 2 ILE HG23 H 1 0.78 0.01 . 1 . . . . . . . . . 5262 1 16 . 1 1 2 2 ILE HD11 H 1 0.94 0.01 . 1 . . . . . . . . . 5262 1 17 . 1 1 2 2 ILE HD12 H 1 0.94 0.01 . 1 . . . . . . . . . 5262 1 18 . 1 1 2 2 ILE HD13 H 1 0.94 0.01 . 1 . . . . . . . . . 5262 1 19 . 1 1 2 2 ILE N N 15 119.2 0.1 . 1 . . . . . . . . . 5262 1 20 . 1 1 3 3 PRO HA H 1 4.35 0.01 . 1 . . . . . . . . . 5262 1 21 . 1 1 3 3 PRO HB2 H 1 1.79 0.01 . 1 . . . . . . . . . 5262 1 22 . 1 1 3 3 PRO HB3 H 1 2.14 0.01 . 1 . . . . . . . . . 5262 1 23 . 1 1 3 3 PRO HG2 H 1 1.95 0.01 . 1 . . . . . . . . . 5262 1 24 . 1 1 3 3 PRO HG3 H 1 1.95 0.01 . 1 . . . . . . . . . 5262 1 25 . 1 1 3 3 PRO HD2 H 1 3.73 0.01 . 1 . . . . . . . . . 5262 1 26 . 1 1 3 3 PRO HD3 H 1 3.73 0.01 . 1 . . . . . . . . . 5262 1 27 . 1 1 4 4 VAL H H 1 8.05 0.01 . 1 . . . . . . . . . 5262 1 28 . 1 1 4 4 VAL HA H 1 4.61 0.01 . 1 . . . . . . . . . 5262 1 29 . 1 1 4 4 VAL HB H 1 1.70 0.01 . 1 . . . . . . . . . 5262 1 30 . 1 1 4 4 VAL HG11 H 1 0.59 0.01 . 1 . . . . . . . . . 5262 1 31 . 1 1 4 4 VAL HG12 H 1 0.59 0.01 . 1 . . . . . . . . . 5262 1 32 . 1 1 4 4 VAL HG13 H 1 0.59 0.01 . 1 . . . . . . . . . 5262 1 33 . 1 1 4 4 VAL HG21 H 1 0.42 0.01 . 1 . . . . . . . . . 5262 1 34 . 1 1 4 4 VAL HG22 H 1 0.42 0.01 . 1 . . . . . . . . . 5262 1 35 . 1 1 4 4 VAL HG23 H 1 0.42 0.01 . 1 . . . . . . . . . 5262 1 36 . 1 1 4 4 VAL N N 15 113.0 0.1 . 1 . . . . . . . . . 5262 1 37 . 1 1 5 5 LYS H H 1 8.61 0.01 . 1 . . . . . . . . . 5262 1 38 . 1 1 5 5 LYS HA H 1 4.63 0.01 . 1 . . . . . . . . . 5262 1 39 . 1 1 5 5 LYS HB2 H 1 1.24 0.01 . 1 . . . . . . . . . 5262 1 40 . 1 1 5 5 LYS HB3 H 1 1.24 0.01 . 1 . . . . . . . . . 5262 1 41 . 1 1 5 5 LYS HG2 H 1 0.99 0.01 . 2 . . . . . . . . . 5262 1 42 . 1 1 5 5 LYS HG3 H 1 1.15 0.01 . 2 . . . . . . . . . 5262 1 43 . 1 1 5 5 LYS HD2 H 1 1.44 0.01 . 1 . . . . . . . . . 5262 1 44 . 1 1 5 5 LYS HD3 H 1 1.44 0.01 . 1 . . . . . . . . . 5262 1 45 . 1 1 5 5 LYS HE2 H 1 2.79 0.01 . 1 . . . . . . . . . 5262 1 46 . 1 1 5 5 LYS HE3 H 1 2.79 0.01 . 1 . . . . . . . . . 5262 1 47 . 1 1 5 5 LYS N N 15 120.7 0.1 . 1 . . . . . . . . . 5262 1 48 . 1 1 6 6 TYR H H 1 8.09 0.01 . 1 . . . . . . . . . 5262 1 49 . 1 1 6 6 TYR HA H 1 4.87 0.01 . 1 . . . . . . . . . 5262 1 50 . 1 1 6 6 TYR HB2 H 1 2.96 0.01 . 1 . . . . . . . . . 5262 1 51 . 1 1 6 6 TYR HB3 H 1 3.10 0.01 . 1 . . . . . . . . . 5262 1 52 . 1 1 6 6 TYR HD1 H 1 7.03 0.01 . 1 . . . . . . . . . 5262 1 53 . 1 1 6 6 TYR HD2 H 1 7.03 0.01 . 1 . . . . . . . . . 5262 1 54 . 1 1 6 6 TYR HE1 H 1 6.80 0.01 . 1 . . . . . . . . . 5262 1 55 . 1 1 6 6 TYR HE2 H 1 6.80 0.01 . 1 . . . . . . . . . 5262 1 56 . 1 1 6 6 TYR N N 15 118.5 0.1 . 1 . . . . . . . . . 5262 1 57 . 1 1 7 7 GLY H H 1 8.14 0.01 . 1 . . . . . . . . . 5262 1 58 . 1 1 7 7 GLY HA2 H 1 3.52 0.01 . 1 . . . . . . . . . 5262 1 59 . 1 1 7 7 GLY HA3 H 1 3.52 0.01 . 1 . . . . . . . . . 5262 1 60 . 1 1 7 7 GLY N N 15 104.2 0.1 . 1 . . . . . . . . . 5262 1 61 . 1 1 8 8 ASN H H 1 7.52 0.01 . 1 . . . . . . . . . 5262 1 62 . 1 1 8 8 ASN HA H 1 4.87 0.01 . 1 . . . . . . . . . 5262 1 63 . 1 1 8 8 ASN HB2 H 1 3.27 0.01 . 1 . . . . . . . . . 5262 1 64 . 1 1 8 8 ASN HB3 H 1 2.62 0.01 . 1 . . . . . . . . . 5262 1 65 . 1 1 8 8 ASN HD21 H 1 7.36 0.01 . 1 . . . . . . . . . 5262 1 66 . 1 1 8 8 ASN HD22 H 1 7.83 0.01 . 1 . . . . . . . . . 5262 1 67 . 1 1 8 8 ASN N N 15 121.4 0.1 . 1 . . . . . . . . . 5262 1 68 . 1 1 8 8 ASN ND2 N 15 106.7 0.1 . 1 . . . . . . . . . 5262 1 69 . 1 1 9 9 ALA H H 1 7.29 0.01 . 1 . . . . . . . . . 5262 1 70 . 1 1 9 9 ALA HA H 1 4.51 0.01 . 1 . . . . . . . . . 5262 1 71 . 1 1 9 9 ALA HB1 H 1 0.92 0.01 . 1 . . . . . . . . . 5262 1 72 . 1 1 9 9 ALA HB2 H 1 0.92 0.01 . 1 . . . . . . . . . 5262 1 73 . 1 1 9 9 ALA HB3 H 1 0.92 0.01 . 1 . . . . . . . . . 5262 1 74 . 1 1 9 9 ALA N N 15 122.1 0.1 . 1 . . . . . . . . . 5262 1 75 . 1 1 10 10 ASP H H 1 8.34 0.01 . 1 . . . . . . . . . 5262 1 76 . 1 1 10 10 ASP HA H 1 4.65 0.01 . 1 . . . . . . . . . 5262 1 77 . 1 1 10 10 ASP HB2 H 1 2.59 0.01 . 2 . . . . . . . . . 5262 1 78 . 1 1 10 10 ASP HB3 H 1 2.78 0.01 . 2 . . . . . . . . . 5262 1 79 . 1 1 10 10 ASP N N 15 121.4 0.1 . 1 . . . . . . . . . 5262 1 80 . 1 1 11 11 GLY H H 1 8.29 0.01 . 1 . . . . . . . . . 5262 1 81 . 1 1 11 11 GLY HA2 H 1 3.59 0.01 . 2 . . . . . . . . . 5262 1 82 . 1 1 11 11 GLY HA3 H 1 4.24 0.01 . 2 . . . . . . . . . 5262 1 83 . 1 1 11 11 GLY N N 15 113.0 0.1 . 1 . . . . . . . . . 5262 1 84 . 1 1 12 12 GLU H H 1 8.21 0.01 . 1 . . . . . . . . . 5262 1 85 . 1 1 12 12 GLU HA H 1 4.48 0.01 . 1 . . . . . . . . . 5262 1 86 . 1 1 12 12 GLU HB2 H 1 1.96 0.01 . 1 . . . . . . . . . 5262 1 87 . 1 1 12 12 GLU HB3 H 1 2.06 0.01 . 1 . . . . . . . . . 5262 1 88 . 1 1 12 12 GLU HG2 H 1 2.48 0.01 . 2 . . . . . . . . . 5262 1 89 . 1 1 12 12 GLU HG3 H 1 2.52 0.01 . 2 . . . . . . . . . 5262 1 90 . 1 1 12 12 GLU N N 15 121.4 0.1 . 1 . . . . . . . . . 5262 1 91 . 1 1 13 13 TYR H H 1 8.17 0.01 . 1 . . . . . . . . . 5262 1 92 . 1 1 13 13 TYR HA H 1 5.22 0.01 . 1 . . . . . . . . . 5262 1 93 . 1 1 13 13 TYR HB2 H 1 2.59 0.01 . 1 . . . . . . . . . 5262 1 94 . 1 1 13 13 TYR HB3 H 1 2.89 0.01 . 1 . . . . . . . . . 5262 1 95 . 1 1 13 13 TYR HD1 H 1 6.91 0.01 . 1 . . . . . . . . . 5262 1 96 . 1 1 13 13 TYR HD2 H 1 6.91 0.01 . 1 . . . . . . . . . 5262 1 97 . 1 1 13 13 TYR HE1 H 1 6.70 0.01 . 1 . . . . . . . . . 5262 1 98 . 1 1 13 13 TYR HE2 H 1 6.70 0.01 . 1 . . . . . . . . . 5262 1 99 . 1 1 13 13 TYR N N 15 115.7 0.1 . 1 . . . . . . . . . 5262 1 100 . 1 1 14 14 CYS H H 1 8.49 0.01 . 1 . . . . . . . . . 5262 1 101 . 1 1 14 14 CYS HA H 1 3.94 0.01 . 1 . . . . . . . . . 5262 1 102 . 1 1 14 14 CYS HB2 H 1 1.63 0.01 . 2 . . . . . . . . . 5262 1 103 . 1 1 14 14 CYS HB3 H 1 1.73 0.01 . 2 . . . . . . . . . 5262 1 104 . 1 1 14 14 CYS N N 15 116.9 0.1 . 1 . . . . . . . . . 5262 1 105 . 1 1 15 15 LYS H H 1 8.50 0.01 . 1 . . . . . . . . . 5262 1 106 . 1 1 15 15 LYS HA H 1 4.29 0.01 . 1 . . . . . . . . . 5262 1 107 . 1 1 15 15 LYS HB2 H 1 1.56 0.01 . 1 . . . . . . . . . 5262 1 108 . 1 1 15 15 LYS HB3 H 1 1.56 0.01 . 1 . . . . . . . . . 5262 1 109 . 1 1 15 15 LYS HG2 H 1 1.23 0.01 . 1 . . . . . . . . . 5262 1 110 . 1 1 15 15 LYS HG3 H 1 1.23 0.01 . 1 . . . . . . . . . 5262 1 111 . 1 1 15 15 LYS HD2 H 1 1.56 0.01 . 1 . . . . . . . . . 5262 1 112 . 1 1 15 15 LYS HD3 H 1 1.56 0.01 . 1 . . . . . . . . . 5262 1 113 . 1 1 15 15 LYS N N 15 125.9 0.1 . 1 . . . . . . . . . 5262 1 114 . 1 1 16 16 PHE H H 1 7.95 0.01 . 1 . . . . . . . . . 5262 1 115 . 1 1 16 16 PHE HA H 1 5.67 0.01 . 1 . . . . . . . . . 5262 1 116 . 1 1 16 16 PHE HB2 H 1 2.82 0.01 . 1 . . . . . . . . . 5262 1 117 . 1 1 16 16 PHE HB3 H 1 2.91 0.01 . 1 . . . . . . . . . 5262 1 118 . 1 1 16 16 PHE HD1 H 1 7.43 0.01 . 1 . . . . . . . . . 5262 1 119 . 1 1 16 16 PHE HD2 H 1 7.43 0.01 . 1 . . . . . . . . . 5262 1 120 . 1 1 16 16 PHE HE1 H 1 7.11 0.01 . 1 . . . . . . . . . 5262 1 121 . 1 1 16 16 PHE HE2 H 1 7.11 0.01 . 1 . . . . . . . . . 5262 1 122 . 1 1 16 16 PHE HZ H 1 7.52 0.01 . 1 . . . . . . . . . 5262 1 123 . 1 1 16 16 PHE N N 15 118.9 0.1 . 1 . . . . . . . . . 5262 1 124 . 1 1 17 17 PRO HA H 1 5.58 0.01 . 1 . . . . . . . . . 5262 1 125 . 1 1 17 17 PRO HB2 H 1 1.86 0.01 . 1 . . . . . . . . . 5262 1 126 . 1 1 17 17 PRO HB3 H 1 2.56 0.01 . 1 . . . . . . . . . 5262 1 127 . 1 1 17 17 PRO HG2 H 1 2.00 0.01 . 1 . . . . . . . . . 5262 1 128 . 1 1 17 17 PRO HG3 H 1 2.00 0.01 . 1 . . . . . . . . . 5262 1 129 . 1 1 17 17 PRO HD2 H 1 3.54 0.01 . 2 . . . . . . . . . 5262 1 130 . 1 1 17 17 PRO HD3 H 1 3.80 0.01 . 2 . . . . . . . . . 5262 1 131 . 1 1 18 18 PHE H H 1 8.60 0.01 . 1 . . . . . . . . . 5262 1 132 . 1 1 18 18 PHE HA H 1 5.39 0.01 . 1 . . . . . . . . . 5262 1 133 . 1 1 18 18 PHE HB2 H 1 3.39 0.01 . 1 . . . . . . . . . 5262 1 134 . 1 1 18 18 PHE HB3 H 1 3.80 0.01 . 1 . . . . . . . . . 5262 1 135 . 1 1 18 18 PHE HD1 H 1 7.12 0.01 . 2 . . . . . . . . . 5262 1 136 . 1 1 18 18 PHE HD2 H 1 8.15 0.01 . 2 . . . . . . . . . 5262 1 137 . 1 1 18 18 PHE HE1 H 1 6.47 0.01 . 1 . . . . . . . . . 5262 1 138 . 1 1 18 18 PHE HE2 H 1 6.47 0.01 . 1 . . . . . . . . . 5262 1 139 . 1 1 18 18 PHE HZ H 1 6.18 0.01 . 1 . . . . . . . . . 5262 1 140 . 1 1 18 18 PHE N N 15 112.5 0.1 . 1 . . . . . . . . . 5262 1 141 . 1 1 19 19 LEU H H 1 9.20 0.01 . 1 . . . . . . . . . 5262 1 142 . 1 1 19 19 LEU HA H 1 5.03 0.01 . 1 . . . . . . . . . 5262 1 143 . 1 1 19 19 LEU HB2 H 1 1.66 0.01 . 1 . . . . . . . . . 5262 1 144 . 1 1 19 19 LEU HB3 H 1 1.66 0.01 . 1 . . . . . . . . . 5262 1 145 . 1 1 19 19 LEU HG H 1 1.66 0.01 . 1 . . . . . . . . . 5262 1 146 . 1 1 19 19 LEU HD11 H 1 0.96 0.01 . 1 . . . . . . . . . 5262 1 147 . 1 1 19 19 LEU HD12 H 1 0.96 0.01 . 1 . . . . . . . . . 5262 1 148 . 1 1 19 19 LEU HD13 H 1 0.96 0.01 . 1 . . . . . . . . . 5262 1 149 . 1 1 19 19 LEU HD21 H 1 0.96 0.01 . 1 . . . . . . . . . 5262 1 150 . 1 1 19 19 LEU HD22 H 1 0.96 0.01 . 1 . . . . . . . . . 5262 1 151 . 1 1 19 19 LEU HD23 H 1 0.96 0.01 . 1 . . . . . . . . . 5262 1 152 . 1 1 19 19 LEU N N 15 124.2 0.1 . 1 . . . . . . . . . 5262 1 153 . 1 1 20 20 PHE H H 1 9.61 0.01 . 1 . . . . . . . . . 5262 1 154 . 1 1 20 20 PHE HA H 1 5.32 0.01 . 1 . . . . . . . . . 5262 1 155 . 1 1 20 20 PHE HB2 H 1 3.56 0.01 . 1 . . . . . . . . . 5262 1 156 . 1 1 20 20 PHE HB3 H 1 3.26 0.01 . 1 . . . . . . . . . 5262 1 157 . 1 1 20 20 PHE HD1 H 1 7.42 0.01 . 1 . . . . . . . . . 5262 1 158 . 1 1 20 20 PHE HD2 H 1 7.42 0.01 . 1 . . . . . . . . . 5262 1 159 . 1 1 20 20 PHE HE1 H 1 7.36 0.01 . 1 . . . . . . . . . 5262 1 160 . 1 1 20 20 PHE HE2 H 1 7.36 0.01 . 1 . . . . . . . . . 5262 1 161 . 1 1 20 20 PHE HZ H 1 7.36 0.01 . 1 . . . . . . . . . 5262 1 162 . 1 1 20 20 PHE N N 15 126.1 0.1 . 1 . . . . . . . . . 5262 1 163 . 1 1 21 21 ASN H H 1 9.72 0.01 . 1 . . . . . . . . . 5262 1 164 . 1 1 21 21 ASN HA H 1 4.23 0.01 . 1 . . . . . . . . . 5262 1 165 . 1 1 21 21 ASN HB2 H 1 1.77 0.01 . 2 . . . . . . . . . 5262 1 166 . 1 1 21 21 ASN HB3 H 1 2.87 0.01 . 2 . . . . . . . . . 5262 1 167 . 1 1 21 21 ASN HD21 H 1 7.06 0.01 . 1 . . . . . . . . . 5262 1 168 . 1 1 21 21 ASN HD22 H 1 6.63 0.01 . 1 . . . . . . . . . 5262 1 169 . 1 1 21 21 ASN N N 15 130.4 0.1 . 1 . . . . . . . . . 5262 1 170 . 1 1 21 21 ASN ND2 N 15 110.3 0.1 . 1 . . . . . . . . . 5262 1 171 . 1 1 22 22 GLY H H 1 8.75 0.01 . 1 . . . . . . . . . 5262 1 172 . 1 1 22 22 GLY HA2 H 1 3.64 0.01 . 2 . . . . . . . . . 5262 1 173 . 1 1 22 22 GLY HA3 H 1 4.11 0.01 . 2 . . . . . . . . . 5262 1 174 . 1 1 22 22 GLY N N 15 102.2 0.1 . 1 . . . . . . . . . 5262 1 175 . 1 1 23 23 LYS H H 1 7.83 0.01 . 1 . . . . . . . . . 5262 1 176 . 1 1 23 23 LYS HA H 1 4.61 0.01 . 1 . . . . . . . . . 5262 1 177 . 1 1 23 23 LYS HB2 H 1 1.72 0.01 . 1 . . . . . . . . . 5262 1 178 . 1 1 23 23 LYS HB3 H 1 1.63 0.01 . 1 . . . . . . . . . 5262 1 179 . 1 1 23 23 LYS HG2 H 1 1.12 0.01 . 2 . . . . . . . . . 5262 1 180 . 1 1 23 23 LYS HG3 H 1 1.32 0.01 . 2 . . . . . . . . . 5262 1 181 . 1 1 23 23 LYS HD2 H 1 1.58 0.01 . 1 . . . . . . . . . 5262 1 182 . 1 1 23 23 LYS HD3 H 1 1.58 0.01 . 1 . . . . . . . . . 5262 1 183 . 1 1 23 23 LYS HE2 H 1 2.88 0.01 . 1 . . . . . . . . . 5262 1 184 . 1 1 23 23 LYS HE3 H 1 2.88 0.01 . 1 . . . . . . . . . 5262 1 185 . 1 1 23 23 LYS N N 15 121.0 0.1 . 1 . . . . . . . . . 5262 1 186 . 1 1 24 24 GLU H H 1 8.27 0.01 . 1 . . . . . . . . . 5262 1 187 . 1 1 24 24 GLU HA H 1 5.23 0.01 . 1 . . . . . . . . . 5262 1 188 . 1 1 24 24 GLU HB2 H 1 1.90 0.01 . 1 . . . . . . . . . 5262 1 189 . 1 1 24 24 GLU HB3 H 1 1.96 0.01 . 1 . . . . . . . . . 5262 1 190 . 1 1 24 24 GLU HG2 H 1 2.48 0.01 . 1 . . . . . . . . . 5262 1 191 . 1 1 24 24 GLU HG3 H 1 2.48 0.01 . 1 . . . . . . . . . 5262 1 192 . 1 1 24 24 GLU N N 15 119.8 0.1 . 1 . . . . . . . . . 5262 1 193 . 1 1 25 25 TYR H H 1 9.25 0.01 . 1 . . . . . . . . . 5262 1 194 . 1 1 25 25 TYR HA H 1 4.21 0.01 . 1 . . . . . . . . . 5262 1 195 . 1 1 25 25 TYR HB2 H 1 1.09 0.01 . 1 . . . . . . . . . 5262 1 196 . 1 1 25 25 TYR HB3 H 1 2.59 0.01 . 1 . . . . . . . . . 5262 1 197 . 1 1 25 25 TYR HD1 H 1 6.95 0.01 . 1 . . . . . . . . . 5262 1 198 . 1 1 25 25 TYR HD2 H 1 6.95 0.01 . 1 . . . . . . . . . 5262 1 199 . 1 1 25 25 TYR HE1 H 1 7.09 0.01 . 1 . . . . . . . . . 5262 1 200 . 1 1 25 25 TYR HE2 H 1 7.09 0.01 . 1 . . . . . . . . . 5262 1 201 . 1 1 25 25 TYR N N 15 122.2 0.1 . 1 . . . . . . . . . 5262 1 202 . 1 1 26 26 ASN H H 1 8.67 0.01 . 1 . . . . . . . . . 5262 1 203 . 1 1 26 26 ASN HA H 1 4.78 0.01 . 1 . . . . . . . . . 5262 1 204 . 1 1 26 26 ASN HB2 H 1 2.36 0.01 . 1 . . . . . . . . . 5262 1 205 . 1 1 26 26 ASN HB3 H 1 2.66 0.01 . 1 . . . . . . . . . 5262 1 206 . 1 1 26 26 ASN HD21 H 1 7.41 0.01 . 1 . . . . . . . . . 5262 1 207 . 1 1 26 26 ASN HD22 H 1 6.94 0.01 . 1 . . . . . . . . . 5262 1 208 . 1 1 26 26 ASN N N 15 118.7 0.1 . 1 . . . . . . . . . 5262 1 209 . 1 1 26 26 ASN ND2 N 15 111.9 0.1 . 1 . . . . . . . . . 5262 1 210 . 1 1 27 27 SER H H 1 7.54 0.01 . 1 . . . . . . . . . 5262 1 211 . 1 1 27 27 SER HA H 1 3.59 0.01 . 1 . . . . . . . . . 5262 1 212 . 1 1 27 27 SER HB2 H 1 3.83 0.01 . 1 . . . . . . . . . 5262 1 213 . 1 1 27 27 SER HB3 H 1 3.63 0.01 . 1 . . . . . . . . . 5262 1 214 . 1 1 27 27 SER N N 15 111.0 0.1 . 1 . . . . . . . . . 5262 1 215 . 1 1 28 28 CYS H H 1 8.54 0.01 . 1 . . . . . . . . . 5262 1 216 . 1 1 28 28 CYS HA H 1 4.76 0.01 . 1 . . . . . . . . . 5262 1 217 . 1 1 28 28 CYS HB2 H 1 3.61 0.01 . 1 . . . . . . . . . 5262 1 218 . 1 1 28 28 CYS HB3 H 1 2.82 0.01 . 1 . . . . . . . . . 5262 1 219 . 1 1 28 28 CYS N N 15 114.9 0.1 . 1 . . . . . . . . . 5262 1 220 . 1 1 29 29 THR H H 1 8.83 0.01 . 1 . . . . . . . . . 5262 1 221 . 1 1 29 29 THR HA H 1 4.88 0.01 . 1 . . . . . . . . . 5262 1 222 . 1 1 29 29 THR HB H 1 3.79 0.01 . 1 . . . . . . . . . 5262 1 223 . 1 1 29 29 THR HG21 H 1 0.10 0.01 . 1 . . . . . . . . . 5262 1 224 . 1 1 29 29 THR HG22 H 1 0.10 0.01 . 1 . . . . . . . . . 5262 1 225 . 1 1 29 29 THR HG23 H 1 0.10 0.01 . 1 . . . . . . . . . 5262 1 226 . 1 1 29 29 THR N N 15 116.0 0.1 . 1 . . . . . . . . . 5262 1 227 . 1 1 30 30 ASP H H 1 8.13 0.01 . 1 . . . . . . . . . 5262 1 228 . 1 1 30 30 ASP HA H 1 5.30 0.01 . 1 . . . . . . . . . 5262 1 229 . 1 1 30 30 ASP HB2 H 1 2.35 0.01 . 1 . . . . . . . . . 5262 1 230 . 1 1 30 30 ASP HB3 H 1 3.10 0.01 . 1 . . . . . . . . . 5262 1 231 . 1 1 30 30 ASP N N 15 122.8 0.1 . 1 . . . . . . . . . 5262 1 232 . 1 1 31 31 THR H H 1 8.40 0.01 . 1 . . . . . . . . . 5262 1 233 . 1 1 31 31 THR HA H 1 4.17 0.01 . 1 . . . . . . . . . 5262 1 234 . 1 1 31 31 THR HB H 1 4.13 0.01 . 1 . . . . . . . . . 5262 1 235 . 1 1 31 31 THR HG21 H 1 1.50 0.01 . 1 . . . . . . . . . 5262 1 236 . 1 1 31 31 THR HG22 H 1 1.50 0.01 . 1 . . . . . . . . . 5262 1 237 . 1 1 31 31 THR HG23 H 1 1.50 0.01 . 1 . . . . . . . . . 5262 1 238 . 1 1 31 31 THR N N 15 118.2 0.1 . 1 . . . . . . . . . 5262 1 239 . 1 1 32 32 GLY H H 1 8.93 0.01 . 1 . . . . . . . . . 5262 1 240 . 1 1 32 32 GLY HA2 H 1 3.86 0.01 . 2 . . . . . . . . . 5262 1 241 . 1 1 32 32 GLY HA3 H 1 4.32 0.01 . 2 . . . . . . . . . 5262 1 242 . 1 1 32 32 GLY N N 15 112.4 0.1 . 1 . . . . . . . . . 5262 1 243 . 1 1 33 33 ARG H H 1 8.13 0.01 . 1 . . . . . . . . . 5262 1 244 . 1 1 33 33 ARG HA H 1 4.79 0.01 . 1 . . . . . . . . . 5262 1 245 . 1 1 33 33 ARG HB2 H 1 2.33 0.01 . 1 . . . . . . . . . 5262 1 246 . 1 1 33 33 ARG HB3 H 1 2.16 0.01 . 1 . . . . . . . . . 5262 1 247 . 1 1 33 33 ARG HG2 H 1 1.29 0.01 . 2 . . . . . . . . . 5262 1 248 . 1 1 33 33 ARG HG3 H 1 1.55 0.01 . 2 . . . . . . . . . 5262 1 249 . 1 1 33 33 ARG HD2 H 1 2.87 0.01 . 1 . . . . . . . . . 5262 1 250 . 1 1 33 33 ARG HD3 H 1 2.87 0.01 . 1 . . . . . . . . . 5262 1 251 . 1 1 33 33 ARG HE H 1 9.41 0.01 . 1 . . . . . . . . . 5262 1 252 . 1 1 33 33 ARG N N 15 116.8 0.1 . 1 . . . . . . . . . 5262 1 253 . 1 1 33 33 ARG NE N 15 84.0 0.1 . 1 . . . . . . . . . 5262 1 254 . 1 1 34 34 SER H H 1 9.29 0.01 . 1 . . . . . . . . . 5262 1 255 . 1 1 34 34 SER HA H 1 4.25 0.01 . 1 . . . . . . . . . 5262 1 256 . 1 1 34 34 SER HB2 H 1 3.46 0.01 . 1 . . . . . . . . . 5262 1 257 . 1 1 34 34 SER HB3 H 1 3.46 0.01 . 1 . . . . . . . . . 5262 1 258 . 1 1 34 34 SER N N 15 117.3 0.1 . 1 . . . . . . . . . 5262 1 259 . 1 1 35 35 ASP H H 1 7.74 0.01 . 1 . . . . . . . . . 5262 1 260 . 1 1 35 35 ASP HA H 1 4.56 0.01 . 1 . . . . . . . . . 5262 1 261 . 1 1 35 35 ASP HB2 H 1 2.52 0.01 . 1 . . . . . . . . . 5262 1 262 . 1 1 35 35 ASP HB3 H 1 2.82 0.01 . 1 . . . . . . . . . 5262 1 263 . 1 1 35 35 ASP N N 15 118.2 0.1 . 1 . . . . . . . . . 5262 1 264 . 1 1 36 36 GLY H H 1 8.40 0.01 . 1 . . . . . . . . . 5262 1 265 . 1 1 36 36 GLY HA2 H 1 3.88 0.01 . 2 . . . . . . . . . 5262 1 266 . 1 1 36 36 GLY HA3 H 1 4.04 0.01 . 2 . . . . . . . . . 5262 1 267 . 1 1 36 36 GLY N N 15 107.3 0.1 . 1 . . . . . . . . . 5262 1 268 . 1 1 37 37 PHE H H 1 7.98 0.01 . 1 . . . . . . . . . 5262 1 269 . 1 1 37 37 PHE HA H 1 4.61 0.01 . 1 . . . . . . . . . 5262 1 270 . 1 1 37 37 PHE HB2 H 1 3.26 0.01 . 1 . . . . . . . . . 5262 1 271 . 1 1 37 37 PHE HB3 H 1 3.13 0.01 . 1 . . . . . . . . . 5262 1 272 . 1 1 37 37 PHE HD1 H 1 7.12 0.01 . 1 . . . . . . . . . 5262 1 273 . 1 1 37 37 PHE HD2 H 1 7.12 0.01 . 1 . . . . . . . . . 5262 1 274 . 1 1 37 37 PHE HE1 H 1 7.81 0.01 . 1 . . . . . . . . . 5262 1 275 . 1 1 37 37 PHE HE2 H 1 7.81 0.01 . 1 . . . . . . . . . 5262 1 276 . 1 1 37 37 PHE HZ H 1 7.03 0.01 . 1 . . . . . . . . . 5262 1 277 . 1 1 37 37 PHE N N 15 120.4 0.1 . 1 . . . . . . . . . 5262 1 278 . 1 1 38 38 LEU H H 1 9.02 0.01 . 1 . . . . . . . . . 5262 1 279 . 1 1 38 38 LEU HA H 1 4.69 0.01 . 1 . . . . . . . . . 5262 1 280 . 1 1 38 38 LEU HB2 H 1 1.80 0.01 . 1 . . . . . . . . . 5262 1 281 . 1 1 38 38 LEU HB3 H 1 1.80 0.01 . 1 . . . . . . . . . 5262 1 282 . 1 1 38 38 LEU HG H 1 1.80 0.01 . 1 . . . . . . . . . 5262 1 283 . 1 1 38 38 LEU HD11 H 1 0.94 0.01 . 1 . . . . . . . . . 5262 1 284 . 1 1 38 38 LEU HD12 H 1 0.94 0.01 . 1 . . . . . . . . . 5262 1 285 . 1 1 38 38 LEU HD13 H 1 0.94 0.01 . 1 . . . . . . . . . 5262 1 286 . 1 1 38 38 LEU HD21 H 1 0.94 0.01 . 1 . . . . . . . . . 5262 1 287 . 1 1 38 38 LEU HD22 H 1 0.94 0.01 . 1 . . . . . . . . . 5262 1 288 . 1 1 38 38 LEU HD23 H 1 0.94 0.01 . 1 . . . . . . . . . 5262 1 289 . 1 1 38 38 LEU N N 15 125.3 0.1 . 1 . . . . . . . . . 5262 1 290 . 1 1 39 39 TRP H H 1 9.83 0.01 . 1 . . . . . . . . . 5262 1 291 . 1 1 39 39 TRP HA H 1 5.60 0.01 . 1 . . . . . . . . . 5262 1 292 . 1 1 39 39 TRP HB2 H 1 3.55 0.01 . 1 . . . . . . . . . 5262 1 293 . 1 1 39 39 TRP HB3 H 1 2.66 0.01 . 1 . . . . . . . . . 5262 1 294 . 1 1 39 39 TRP HD1 H 1 7.29 0.01 . 1 . . . . . . . . . 5262 1 295 . 1 1 39 39 TRP HE1 H 1 9.86 0.01 . 1 . . . . . . . . . 5262 1 296 . 1 1 39 39 TRP HE3 H 1 6.61 0.01 . 1 . . . . . . . . . 5262 1 297 . 1 1 39 39 TRP HZ2 H 1 5.96 0.01 . 1 . . . . . . . . . 5262 1 298 . 1 1 39 39 TRP HZ3 H 1 5.22 0.01 . 1 . . . . . . . . . 5262 1 299 . 1 1 39 39 TRP HH2 H 1 5.28 0.01 . 1 . . . . . . . . . 5262 1 300 . 1 1 39 39 TRP N N 15 122.8 0.1 . 1 . . . . . . . . . 5262 1 301 . 1 1 39 39 TRP NE1 N 15 127.8 0.1 . 1 . . . . . . . . . 5262 1 302 . 1 1 40 40 CYS H H 1 8.60 0.01 . 1 . . . . . . . . . 5262 1 303 . 1 1 40 40 CYS HA H 1 4.06 0.01 . 1 . . . . . . . . . 5262 1 304 . 1 1 40 40 CYS HB2 H 1 3.09 0.01 . 1 . . . . . . . . . 5262 1 305 . 1 1 40 40 CYS HB3 H 1 2.87 0.01 . 1 . . . . . . . . . 5262 1 306 . 1 1 40 40 CYS N N 15 110.1 0.1 . 1 . . . . . . . . . 5262 1 307 . 1 1 41 41 SER H H 1 3.76 0.01 . 1 . . . . . . . . . 5262 1 308 . 1 1 41 41 SER HA H 1 5.25 0.01 . 1 . . . . . . . . . 5262 1 309 . 1 1 41 41 SER HB2 H 1 3.28 0.01 . 1 . . . . . . . . . 5262 1 310 . 1 1 41 41 SER HB3 H 1 3.28 0.01 . 1 . . . . . . . . . 5262 1 311 . 1 1 41 41 SER N N 15 110.4 0.1 . 1 . . . . . . . . . 5262 1 312 . 1 1 42 42 THR H H 1 7.93 0.01 . 1 . . . . . . . . . 5262 1 313 . 1 1 42 42 THR HA H 1 4.71 0.01 . 1 . . . . . . . . . 5262 1 314 . 1 1 42 42 THR HB H 1 4.52 0.01 . 1 . . . . . . . . . 5262 1 315 . 1 1 42 42 THR HG21 H 1 1.16 0.01 . 1 . . . . . . . . . 5262 1 316 . 1 1 42 42 THR HG22 H 1 1.16 0.01 . 1 . . . . . . . . . 5262 1 317 . 1 1 42 42 THR HG23 H 1 1.16 0.01 . 1 . . . . . . . . . 5262 1 318 . 1 1 42 42 THR N N 15 111.4 0.1 . 1 . . . . . . . . . 5262 1 319 . 1 1 43 43 THR H H 1 8.14 0.01 . 1 . . . . . . . . . 5262 1 320 . 1 1 43 43 THR HA H 1 4.35 0.01 . 1 . . . . . . . . . 5262 1 321 . 1 1 43 43 THR HB H 1 4.24 0.01 . 1 . . . . . . . . . 5262 1 322 . 1 1 43 43 THR HG21 H 1 1.18 0.01 . 1 . . . . . . . . . 5262 1 323 . 1 1 43 43 THR HG22 H 1 1.18 0.01 . 1 . . . . . . . . . 5262 1 324 . 1 1 43 43 THR HG23 H 1 1.18 0.01 . 1 . . . . . . . . . 5262 1 325 . 1 1 43 43 THR N N 15 114.0 0.1 . 1 . . . . . . . . . 5262 1 326 . 1 1 44 44 TYR H H 1 7.99 0.01 . 1 . . . . . . . . . 5262 1 327 . 1 1 44 44 TYR HA H 1 4.75 0.01 . 1 . . . . . . . . . 5262 1 328 . 1 1 44 44 TYR HB2 H 1 3.06 0.01 . 1 . . . . . . . . . 5262 1 329 . 1 1 44 44 TYR HB3 H 1 3.24 0.01 . 1 . . . . . . . . . 5262 1 330 . 1 1 44 44 TYR HD1 H 1 7.40 0.01 . 1 . . . . . . . . . 5262 1 331 . 1 1 44 44 TYR HD2 H 1 7.40 0.01 . 1 . . . . . . . . . 5262 1 332 . 1 1 44 44 TYR HE1 H 1 6.70 0.01 . 1 . . . . . . . . . 5262 1 333 . 1 1 44 44 TYR HE2 H 1 6.70 0.01 . 1 . . . . . . . . . 5262 1 334 . 1 1 44 44 TYR N N 15 118.6 0.1 . 1 . . . . . . . . . 5262 1 335 . 1 1 45 45 ASN H H 1 8.83 0.01 . 1 . . . . . . . . . 5262 1 336 . 1 1 45 45 ASN HA H 1 4.91 0.01 . 1 . . . . . . . . . 5262 1 337 . 1 1 45 45 ASN HB2 H 1 2.80 0.01 . 1 . . . . . . . . . 5262 1 338 . 1 1 45 45 ASN HB3 H 1 3.36 0.01 . 1 . . . . . . . . . 5262 1 339 . 1 1 45 45 ASN HD21 H 1 8.04 0.01 . 1 . . . . . . . . . 5262 1 340 . 1 1 45 45 ASN HD22 H 1 7.22 0.01 . 1 . . . . . . . . . 5262 1 341 . 1 1 45 45 ASN N N 15 115.5 0.1 . 1 . . . . . . . . . 5262 1 342 . 1 1 45 45 ASN ND2 N 15 111.7 0.1 . 1 . . . . . . . . . 5262 1 343 . 1 1 46 46 PHE H H 1 8.10 0.01 . 1 . . . . . . . . . 5262 1 344 . 1 1 46 46 PHE HA H 1 5.00 0.01 . 1 . . . . . . . . . 5262 1 345 . 1 1 46 46 PHE HB2 H 1 3.14 0.01 . 1 . . . . . . . . . 5262 1 346 . 1 1 46 46 PHE HB3 H 1 2.97 0.01 . 1 . . . . . . . . . 5262 1 347 . 1 1 46 46 PHE HD1 H 1 7.52 0.01 . 1 . . . . . . . . . 5262 1 348 . 1 1 46 46 PHE HD2 H 1 7.52 0.01 . 1 . . . . . . . . . 5262 1 349 . 1 1 46 46 PHE HE1 H 1 6.96 0.01 . 1 . . . . . . . . . 5262 1 350 . 1 1 46 46 PHE HE2 H 1 6.96 0.01 . 1 . . . . . . . . . 5262 1 351 . 1 1 46 46 PHE HZ H 1 6.58 0.01 . 1 . . . . . . . . . 5262 1 352 . 1 1 46 46 PHE N N 15 124.9 0.1 . 1 . . . . . . . . . 5262 1 353 . 1 1 47 47 GLU H H 1 9.23 0.01 . 1 . . . . . . . . . 5262 1 354 . 1 1 47 47 GLU HA H 1 3.83 0.01 . 1 . . . . . . . . . 5262 1 355 . 1 1 47 47 GLU HB2 H 1 2.25 0.01 . 1 . . . . . . . . . 5262 1 356 . 1 1 47 47 GLU HB3 H 1 2.17 0.01 . 1 . . . . . . . . . 5262 1 357 . 1 1 47 47 GLU HG2 H 1 2.44 0.01 . 2 . . . . . . . . . 5262 1 358 . 1 1 47 47 GLU HG3 H 1 2.55 0.01 . 2 . . . . . . . . . 5262 1 359 . 1 1 47 47 GLU N N 15 117.3 0.1 . 1 . . . . . . . . . 5262 1 360 . 1 1 48 48 LYS H H 1 7.14 0.01 . 1 . . . . . . . . . 5262 1 361 . 1 1 48 48 LYS HA H 1 4.23 0.01 . 1 . . . . . . . . . 5262 1 362 . 1 1 48 48 LYS HB2 H 1 1.74 0.01 . 1 . . . . . . . . . 5262 1 363 . 1 1 48 48 LYS HB3 H 1 1.77 0.01 . 1 . . . . . . . . . 5262 1 364 . 1 1 48 48 LYS HG2 H 1 1.40 0.01 . 1 . . . . . . . . . 5262 1 365 . 1 1 48 48 LYS HG3 H 1 1.40 0.01 . 1 . . . . . . . . . 5262 1 366 . 1 1 48 48 LYS HD2 H 1 1.70 0.01 . 1 . . . . . . . . . 5262 1 367 . 1 1 48 48 LYS HD3 H 1 1.70 0.01 . 1 . . . . . . . . . 5262 1 368 . 1 1 48 48 LYS HE2 H 1 3.04 0.01 . 1 . . . . . . . . . 5262 1 369 . 1 1 48 48 LYS HE3 H 1 3.04 0.01 . 1 . . . . . . . . . 5262 1 370 . 1 1 48 48 LYS N N 15 115.6 0.1 . 1 . . . . . . . . . 5262 1 371 . 1 1 49 49 ASP H H 1 7.98 0.01 . 1 . . . . . . . . . 5262 1 372 . 1 1 49 49 ASP HA H 1 4.53 0.01 . 1 . . . . . . . . . 5262 1 373 . 1 1 49 49 ASP HB2 H 1 2.73 0.01 . 1 . . . . . . . . . 5262 1 374 . 1 1 49 49 ASP HB3 H 1 2.51 0.01 . 1 . . . . . . . . . 5262 1 375 . 1 1 49 49 ASP N N 15 116.8 0.1 . 1 . . . . . . . . . 5262 1 376 . 1 1 50 50 GLY H H 1 8.61 0.01 . 1 . . . . . . . . . 5262 1 377 . 1 1 50 50 GLY HA2 H 1 2.86 0.01 . 2 . . . . . . . . . 5262 1 378 . 1 1 50 50 GLY HA3 H 1 3.53 0.01 . 2 . . . . . . . . . 5262 1 379 . 1 1 50 50 GLY N N 15 108.6 0.1 . 1 . . . . . . . . . 5262 1 380 . 1 1 51 51 LYS H H 1 9.16 0.01 . 1 . . . . . . . . . 5262 1 381 . 1 1 51 51 LYS HA H 1 5.13 0.01 . 1 . . . . . . . . . 5262 1 382 . 1 1 51 51 LYS HB2 H 1 2.02 0.01 . 1 . . . . . . . . . 5262 1 383 . 1 1 51 51 LYS HB3 H 1 1.60 0.01 . 1 . . . . . . . . . 5262 1 384 . 1 1 51 51 LYS HG2 H 1 1.23 0.01 . 1 . . . . . . . . . 5262 1 385 . 1 1 51 51 LYS HG3 H 1 1.23 0.01 . 1 . . . . . . . . . 5262 1 386 . 1 1 51 51 LYS HD2 H 1 1.58 0.01 . 1 . . . . . . . . . 5262 1 387 . 1 1 51 51 LYS HD3 H 1 1.58 0.01 . 1 . . . . . . . . . 5262 1 388 . 1 1 51 51 LYS HE2 H 1 2.90 0.01 . 1 . . . . . . . . . 5262 1 389 . 1 1 51 51 LYS HE3 H 1 2.90 0.01 . 1 . . . . . . . . . 5262 1 390 . 1 1 51 51 LYS N N 15 122.8 0.1 . 1 . . . . . . . . . 5262 1 391 . 1 1 52 52 TYR H H 1 9.30 0.01 . 1 . . . . . . . . . 5262 1 392 . 1 1 52 52 TYR HA H 1 5.45 0.01 . 1 . . . . . . . . . 5262 1 393 . 1 1 52 52 TYR HB2 H 1 2.87 0.01 . 1 . . . . . . . . . 5262 1 394 . 1 1 52 52 TYR HB3 H 1 3.04 0.01 . 1 . . . . . . . . . 5262 1 395 . 1 1 52 52 TYR HD1 H 1 6.61 0.01 . 1 . . . . . . . . . 5262 1 396 . 1 1 52 52 TYR HD2 H 1 6.61 0.01 . 1 . . . . . . . . . 5262 1 397 . 1 1 52 52 TYR HE1 H 1 6.49 0.01 . 1 . . . . . . . . . 5262 1 398 . 1 1 52 52 TYR HE2 H 1 6.49 0.01 . 1 . . . . . . . . . 5262 1 399 . 1 1 52 52 TYR N N 15 120.1 0.1 . 1 . . . . . . . . . 5262 1 400 . 1 1 53 53 GLY H H 1 7.80 0.01 . 1 . . . . . . . . . 5262 1 401 . 1 1 53 53 GLY HA2 H 1 3.31 0.01 . 2 . . . . . . . . . 5262 1 402 . 1 1 53 53 GLY HA3 H 1 3.50 0.01 . 2 . . . . . . . . . 5262 1 403 . 1 1 53 53 GLY N N 15 101.8 0.1 . 1 . . . . . . . . . 5262 1 404 . 1 1 54 54 PHE H H 1 9.08 0.01 . 1 . . . . . . . . . 5262 1 405 . 1 1 54 54 PHE HA H 1 5.23 0.01 . 1 . . . . . . . . . 5262 1 406 . 1 1 54 54 PHE HB2 H 1 3.03 0.01 . 1 . . . . . . . . . 5262 1 407 . 1 1 54 54 PHE HB3 H 1 3.43 0.01 . 1 . . . . . . . . . 5262 1 408 . 1 1 54 54 PHE HD1 H 1 7.59 0.01 . 1 . . . . . . . . . 5262 1 409 . 1 1 54 54 PHE HD2 H 1 7.59 0.01 . 1 . . . . . . . . . 5262 1 410 . 1 1 54 54 PHE HE1 H 1 7.32 0.01 . 1 . . . . . . . . . 5262 1 411 . 1 1 54 54 PHE HE2 H 1 7.32 0.01 . 1 . . . . . . . . . 5262 1 412 . 1 1 54 54 PHE HZ H 1 7.37 0.01 . 1 . . . . . . . . . 5262 1 413 . 1 1 54 54 PHE N N 15 115.7 0.1 . 1 . . . . . . . . . 5262 1 414 . 1 1 55 55 CYS H H 1 8.70 0.01 . 1 . . . . . . . . . 5262 1 415 . 1 1 55 55 CYS HA H 1 4.79 0.01 . 1 . . . . . . . . . 5262 1 416 . 1 1 55 55 CYS HB2 H 1 3.35 0.01 . 1 . . . . . . . . . 5262 1 417 . 1 1 55 55 CYS HB3 H 1 3.10 0.01 . 1 . . . . . . . . . 5262 1 418 . 1 1 55 55 CYS N N 15 120.3 0.1 . 1 . . . . . . . . . 5262 1 419 . 1 1 56 56 PRO HA H 1 4.44 0.01 . 1 . . . . . . . . . 5262 1 420 . 1 1 56 56 PRO HB2 H 1 1.99 0.01 . 1 . . . . . . . . . 5262 1 421 . 1 1 56 56 PRO HB3 H 1 2.32 0.01 . 1 . . . . . . . . . 5262 1 422 . 1 1 56 56 PRO HG2 H 1 1.99 0.01 . 1 . . . . . . . . . 5262 1 423 . 1 1 56 56 PRO HG3 H 1 1.99 0.01 . 1 . . . . . . . . . 5262 1 424 . 1 1 56 56 PRO HD2 H 1 3.52 0.01 . 2 . . . . . . . . . 5262 1 425 . 1 1 56 56 PRO HD3 H 1 3.82 0.01 . 2 . . . . . . . . . 5262 1 426 . 1 1 57 57 HIS H H 1 7.99 0.01 . 1 . . . . . . . . . 5262 1 427 . 1 1 57 57 HIS HA H 1 4.60 0.01 . 1 . . . . . . . . . 5262 1 428 . 1 1 57 57 HIS HB2 H 1 3.10 0.01 . 2 . . . . . . . . . 5262 1 429 . 1 1 57 57 HIS HB3 H 1 3.29 0.01 . 2 . . . . . . . . . 5262 1 430 . 1 1 57 57 HIS HD1 H 1 7.79 0.01 . 1 . . . . . . . . . 5262 1 431 . 1 1 57 57 HIS HD2 H 1 7.79 0.01 . 1 . . . . . . . . . 5262 1 432 . 1 1 57 57 HIS HE1 H 1 7.12 0.01 . 1 . . . . . . . . . 5262 1 433 . 1 1 57 57 HIS HE2 H 1 7.12 0.01 . 1 . . . . . . . . . 5262 1 434 . 1 1 57 57 HIS N N 15 118.4 0.1 . 1 . . . . . . . . . 5262 1 435 . 1 1 58 58 GLU H H 1 8.76 0.01 . 1 . . . . . . . . . 5262 1 436 . 1 1 58 58 GLU HA H 1 4.16 0.01 . 1 . . . . . . . . . 5262 1 437 . 1 1 58 58 GLU HB2 H 1 1.97 0.01 . 2 . . . . . . . . . 5262 1 438 . 1 1 58 58 GLU HB3 H 1 2.24 0.01 . 2 . . . . . . . . . 5262 1 439 . 1 1 58 58 GLU HG2 H 1 2.24 0.01 . 1 . . . . . . . . . 5262 1 440 . 1 1 58 58 GLU HG3 H 1 2.24 0.01 . 1 . . . . . . . . . 5262 1 441 . 1 1 58 58 GLU N N 15 120.8 0.1 . 1 . . . . . . . . . 5262 1 442 . 1 1 59 59 ALA H H 1 8.30 0.01 . 1 . . . . . . . . . 5262 1 443 . 1 1 59 59 ALA HA H 1 4.35 0.01 . 1 . . . . . . . . . 5262 1 444 . 1 1 59 59 ALA HB1 H 1 1.43 0.01 . 1 . . . . . . . . . 5262 1 445 . 1 1 59 59 ALA HB2 H 1 1.43 0.01 . 1 . . . . . . . . . 5262 1 446 . 1 1 59 59 ALA HB3 H 1 1.43 0.01 . 1 . . . . . . . . . 5262 1 447 . 1 1 59 59 ALA N N 15 124.1 0.1 . 1 . . . . . . . . . 5262 1 448 . 1 1 60 60 LEU H H 1 7.77 0.01 . 1 . . . . . . . . . 5262 1 449 . 1 1 60 60 LEU HA H 1 4.20 0.01 . 1 . . . . . . . . . 5262 1 450 . 1 1 60 60 LEU HB2 H 1 1.60 0.01 . 1 . . . . . . . . . 5262 1 451 . 1 1 60 60 LEU HB3 H 1 1.58 0.01 . 1 . . . . . . . . . 5262 1 452 . 1 1 60 60 LEU HG H 1 1.60 0.01 . 1 . . . . . . . . . 5262 1 453 . 1 1 60 60 LEU HD11 H 1 0.90 0.01 . 1 . . . . . . . . . 5262 1 454 . 1 1 60 60 LEU HD12 H 1 0.90 0.01 . 1 . . . . . . . . . 5262 1 455 . 1 1 60 60 LEU HD13 H 1 0.90 0.01 . 1 . . . . . . . . . 5262 1 456 . 1 1 60 60 LEU HD21 H 1 0.90 0.01 . 1 . . . . . . . . . 5262 1 457 . 1 1 60 60 LEU HD22 H 1 0.90 0.01 . 1 . . . . . . . . . 5262 1 458 . 1 1 60 60 LEU HD23 H 1 0.90 0.01 . 1 . . . . . . . . . 5262 1 459 . 1 1 60 60 LEU N N 15 127.3 0.1 . 1 . . . . . . . . . 5262 1 stop_ save_