data_4510 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4510 _Entry.Title ; The Second Type II Module From Human Matrix Metalloproteinase 2 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 1999-10-08 _Entry.Accession_date 1999-12-06 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _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 Klara Briknarova . . . 4510 2 Alexander Grishaev . . . 4510 3 Laszlo Banyai . . . 4510 4 Hedvig Tordai . . . 4510 5 Laszlo Patthy . . . 4510 6 Miguel Llinas . . . 4510 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 4510 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 72 4510 '1H chemical shifts' 401 4510 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 2 . . 2000-05-25 . original author 'Original release.' 4510 1 . . 2002-07-12 . update BMRB 'Modify the saveframe name.' 4510 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 5262 'The first fibronectin type II module of MMP-2 (col-1)' 4510 PDB 1CXW 'BMRB Entry Tracking System' 4510 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4510 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 20015374 _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; The second type II module from human matrix metalloproteinase 2: structure, function and dynamics ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Structure _Citation.Journal_name_full . _Citation.Journal_volume 7 _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 1235 _Citation.Page_last 1245 _Citation.Year 1999 _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 Klara Briknarova . . . 4510 1 2 Alexander Grishaev . . . 4510 1 3 Laszlo Banyai . . . 4510 1 4 Hedvig Tordai . . . 4510 1 5 Laszlo Patthy . . . 4510 1 6 Miguel Llinas . . . 4510 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID collagenase 4510 1 'fibronectin type II module' 4510 1 gelatinase 4510 1 MMP-2 4510 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_2Fn2_MMP-2_col-2 _Assembly.Sf_category assembly _Assembly.Sf_framecode system_2Fn2_MMP-2_col-2 _Assembly.Entry_ID 4510 _Assembly.ID 1 _Assembly.Name 'The Second Fibronectin Type II Module From 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 . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 4510 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 2Fn2/MMP-2 1 $2Fn2_MMP-2 . . . native . . . . . 4510 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 15 15 SG . 1 . 1 CYS 41 41 SG . . . . . . . . . . 4510 1 2 disulfide single . 1 . 1 CYS 29 29 SG . 1 . 1 CYS 56 56 SG . . . . . . . . . . 4510 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 1CXW . . . . . . 4510 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 2Fn2/MMP-2 abbreviation 4510 1 'The Second Fibronectin Type II Module From Human Matrix Metalloproteinase 2' system 4510 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'substrate binding domain of a protease' 4510 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_2Fn2_MMP-2 _Entity.Sf_category entity _Entity.Sf_framecode 2Fn2_MMP-2 _Entity.Entry_ID 4510 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'The Second Fibronectin Type II Module From Human Matrix Metalloproteinase 2' _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 ; TALFTMGGNAEGQPCKFPFR FQGTSYDSCTTEGRTDGYRW CGTTEDYDRDKKYGFCPETA ; _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 . _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 . _Entity.DB_query_revised_last_date 2015-11-24 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 1CXW . "The Second Type Ii Module From Human Matrix Metalloproteinase 2" . . . . . 100.00 60 100.00 100.00 7.39e-35 . . . . 4510 1 2 no REF XP_011786088 . "PREDICTED: 72 kDa type IV collagenase-like, partial [Colobus angolensis palliatus]" . . . . . 96.67 243 98.28 100.00 2.86e-32 . . . . 4510 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 2Fn2/MMP-2 abbreviation 4510 1 'The Second Fibronectin Type II Module From Human Matrix Metalloproteinase 2' common 4510 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 . THR . 4510 1 2 . ALA . 4510 1 3 . LEU . 4510 1 4 . PHE . 4510 1 5 . THR . 4510 1 6 . MET . 4510 1 7 . GLY . 4510 1 8 . GLY . 4510 1 9 . ASN . 4510 1 10 . ALA . 4510 1 11 . GLU . 4510 1 12 . GLY . 4510 1 13 . GLN . 4510 1 14 . PRO . 4510 1 15 . CYS . 4510 1 16 . LYS . 4510 1 17 . PHE . 4510 1 18 . PRO . 4510 1 19 . PHE . 4510 1 20 . ARG . 4510 1 21 . PHE . 4510 1 22 . GLN . 4510 1 23 . GLY . 4510 1 24 . THR . 4510 1 25 . SER . 4510 1 26 . TYR . 4510 1 27 . ASP . 4510 1 28 . SER . 4510 1 29 . CYS . 4510 1 30 . THR . 4510 1 31 . THR . 4510 1 32 . GLU . 4510 1 33 . GLY . 4510 1 34 . ARG . 4510 1 35 . THR . 4510 1 36 . ASP . 4510 1 37 . GLY . 4510 1 38 . TYR . 4510 1 39 . ARG . 4510 1 40 . TRP . 4510 1 41 . CYS . 4510 1 42 . GLY . 4510 1 43 . THR . 4510 1 44 . THR . 4510 1 45 . GLU . 4510 1 46 . ASP . 4510 1 47 . TYR . 4510 1 48 . ASP . 4510 1 49 . ARG . 4510 1 50 . ASP . 4510 1 51 . LYS . 4510 1 52 . LYS . 4510 1 53 . TYR . 4510 1 54 . GLY . 4510 1 55 . PHE . 4510 1 56 . CYS . 4510 1 57 . PRO . 4510 1 58 . GLU . 4510 1 59 . THR . 4510 1 60 . ALA . 4510 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 . THR 1 1 4510 1 . ALA 2 2 4510 1 . LEU 3 3 4510 1 . PHE 4 4 4510 1 . THR 5 5 4510 1 . MET 6 6 4510 1 . GLY 7 7 4510 1 . GLY 8 8 4510 1 . ASN 9 9 4510 1 . ALA 10 10 4510 1 . GLU 11 11 4510 1 . GLY 12 12 4510 1 . GLN 13 13 4510 1 . PRO 14 14 4510 1 . CYS 15 15 4510 1 . LYS 16 16 4510 1 . PHE 17 17 4510 1 . PRO 18 18 4510 1 . PHE 19 19 4510 1 . ARG 20 20 4510 1 . PHE 21 21 4510 1 . GLN 22 22 4510 1 . GLY 23 23 4510 1 . THR 24 24 4510 1 . SER 25 25 4510 1 . TYR 26 26 4510 1 . ASP 27 27 4510 1 . SER 28 28 4510 1 . CYS 29 29 4510 1 . THR 30 30 4510 1 . THR 31 31 4510 1 . GLU 32 32 4510 1 . GLY 33 33 4510 1 . ARG 34 34 4510 1 . THR 35 35 4510 1 . ASP 36 36 4510 1 . GLY 37 37 4510 1 . TYR 38 38 4510 1 . ARG 39 39 4510 1 . TRP 40 40 4510 1 . CYS 41 41 4510 1 . GLY 42 42 4510 1 . THR 43 43 4510 1 . THR 44 44 4510 1 . GLU 45 45 4510 1 . ASP 46 46 4510 1 . TYR 47 47 4510 1 . ASP 48 48 4510 1 . ARG 49 49 4510 1 . ASP 50 50 4510 1 . LYS 51 51 4510 1 . LYS 52 52 4510 1 . TYR 53 53 4510 1 . GLY 54 54 4510 1 . PHE 55 55 4510 1 . CYS 56 56 4510 1 . PRO 57 57 4510 1 . GLU 58 58 4510 1 . THR 59 59 4510 1 . ALA 60 60 4510 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 4510 _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 $2Fn2_MMP-2 . 9606 . . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 4510 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 4510 _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 $2Fn2_MMP-2 . 'recombinant technology' 'Escherichia coli' bacteria . . Escherichia coli . . . . . . . . . . . . . . . . PMED23 . . . . . . 4510 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 4510 _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 Second Fibronectin Type II Module From Human Matrix Metalloproteinase 2' . . . 1 $2Fn2_MMP-2 . . 1.3 . . mM . . . . 4510 1 2 H2O . . . . . . . 90 . . % . . . . 4510 1 3 D2O . . . . . . . 10 . . % . . . . 4510 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 4510 _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 Second Fibronectin Type II Module From Human Matrix Metalloproteinase 2' [U-15N] . . 1 $2Fn2_MMP-2 . . 1 . . mM . . . . 4510 2 2 H2O . . . . . . . 90 . . % . . . . 4510 2 3 D2O . . . . . . . 10 . . % . . . . 4510 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 4510 _Sample.ID 3 _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 Second Fibronectin Type II Module From Human Matrix Metalloproteinase 2' [U-15N] . . 1 $2Fn2_MMP-2 . . 4 . . mM . . . . 4510 3 2 H2O . . . . . . . 90 . . % . . . . 4510 3 3 D2O . . . . . . . 10 . . % . . . . 4510 3 stop_ save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_1 _Sample_condition_list.Entry_ID 4510 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0 . M 4510 1 pH 5.2 0.2 n/a 4510 1 pressure 1 . atm 4510 1 temperature 298 1 K 4510 1 stop_ save_ save_sample_cond_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_2 _Sample_condition_list.Entry_ID 4510 _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 'ionic strength' 0 . M 4510 2 pH* 5.1 0.2 n/a 4510 2 pressure 1 . atm 4510 2 temperature 298 1 K 4510 2 stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Software.Sf_category software _Software.Sf_framecode XWINNMR _Software.Entry_ID 4510 _Software.ID 1 _Software.Name xwinnmr _Software.Version 2.0 _Software.Details 'Bruker, Germany' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'experiment acquisition' 4510 1 stop_ save_ save_FELIX _Software.Sf_category software _Software.Sf_framecode FELIX _Software.Entry_ID 4510 _Software.ID 2 _Software.Name FELIX _Software.Version 95 _Software.Details 'Molecular Simulations, Inc., San Diego, CA' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data processing and assignment' 4510 2 stop_ save_ save_X-PLOR _Software.Sf_category software _Software.Sf_framecode X-PLOR _Software.Entry_ID 4510 _Software.ID 3 _Software.Name X-PLOR _Software.Version 3.851 _Software.Details Brunger loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure calculation' 4510 3 stop_ save_ save_QUANTA _Software.Sf_category software _Software.Sf_framecode QUANTA _Software.Entry_ID 4510 _Software.ID 4 _Software.Name QUANTA _Software.Version 96 _Software.Details 'Molecular Simulations, Inc., San Diego, CA' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID REFINEMENT 4510 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 4510 _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_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 4510 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 4510 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker Avance . 500 . . . 4510 1 2 NMR_spectrometer_2 Bruker Avance . 600 . . . 4510 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 4510 _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' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4510 1 2 TOCSY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4510 1 3 NOESY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4510 1 4 E-COSY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4510 1 5 '2D 1H-15N HSQC' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4510 1 6 '3D HNHA' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4510 1 7 '3D HNHB' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4510 1 8 '3D 15N-edited TOCSY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4510 1 9 '3D 15N-edited NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4510 1 10 '1N-15N NOE' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4510 1 11 'T1 and T2 relaxation' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4510 1 stop_ save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 4510 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '2D COSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 4510 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name TOCSY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 4510 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name NOESY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4 _NMR_spec_expt.Entry_ID 4510 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name E-COSY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_5 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_5 _NMR_spec_expt.Entry_ID 4510 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name '2D 1H-15N HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_6 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_6 _NMR_spec_expt.Entry_ID 4510 _NMR_spec_expt.ID 6 _NMR_spec_expt.Name '3D HNHA' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_7 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_7 _NMR_spec_expt.Entry_ID 4510 _NMR_spec_expt.ID 7 _NMR_spec_expt.Name '3D HNHB' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_8 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_8 _NMR_spec_expt.Entry_ID 4510 _NMR_spec_expt.ID 8 _NMR_spec_expt.Name '3D 15N-edited TOCSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_9 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_9 _NMR_spec_expt.Entry_ID 4510 _NMR_spec_expt.ID 9 _NMR_spec_expt.Name '3D 15N-edited NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_10 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_10 _NMR_spec_expt.Entry_ID 4510 _NMR_spec_expt.ID 10 _NMR_spec_expt.Name '1N-15N NOE' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_11 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_11 _NMR_spec_expt.Entry_ID 4510 _NMR_spec_expt.ID 11 _NMR_spec_expt.Name 'T1 and T2 relaxation' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 4510 _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 dioxane 'methylene protons' . . . . ppm 3.75 internal direct . internal . . . . . . . . 4510 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . . . . . 4510 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_chemical_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 4510 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _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 . 4510 1 . . 2 $sample_2 . 4510 1 . . 3 $sample_3 . 4510 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 THR HA H 1 3.89 0.01 . 1 . . . . . . . . 4510 1 2 . 1 1 1 1 THR HB H 1 4.17 0.01 . 1 . . . . . . . . 4510 1 3 . 1 1 1 1 THR HG21 H 1 1.39 0.01 . 1 . . . . . . . . 4510 1 4 . 1 1 1 1 THR HG22 H 1 1.39 0.01 . 1 . . . . . . . . 4510 1 5 . 1 1 1 1 THR HG23 H 1 1.39 0.01 . 1 . . . . . . . . 4510 1 6 . 1 1 2 2 ALA H H 1 8.75 0.01 . 1 . . . . . . . . 4510 1 7 . 1 1 2 2 ALA HA H 1 4.25 0.01 . 1 . . . . . . . . 4510 1 8 . 1 1 2 2 ALA HB1 H 1 1.04 0.01 . 1 . . . . . . . . 4510 1 9 . 1 1 2 2 ALA HB2 H 1 1.04 0.01 . 1 . . . . . . . . 4510 1 10 . 1 1 2 2 ALA HB3 H 1 1.04 0.01 . 1 . . . . . . . . 4510 1 11 . 1 1 2 2 ALA N N 15 128.4 0.1 . 1 . . . . . . . . 4510 1 12 . 1 1 3 3 LEU H H 1 8.60 0.01 . 1 . . . . . . . . 4510 1 13 . 1 1 3 3 LEU HA H 1 4.46 0.01 . 1 . . . . . . . . 4510 1 14 . 1 1 3 3 LEU HB2 H 1 1.50 0.01 . 2 . . . . . . . . 4510 1 15 . 1 1 3 3 LEU HB3 H 1 1.62 0.01 . 2 . . . . . . . . 4510 1 16 . 1 1 3 3 LEU HG H 1 1.62 0.01 . 1 . . . . . . . . 4510 1 17 . 1 1 3 3 LEU HD11 H 1 0.982 0.01 . 2 . . . . . . . . 4510 1 18 . 1 1 3 3 LEU HD12 H 1 0.982 0.01 . 2 . . . . . . . . 4510 1 19 . 1 1 3 3 LEU HD13 H 1 0.982 0.01 . 2 . . . . . . . . 4510 1 20 . 1 1 3 3 LEU HD21 H 1 1.05 0.01 . 2 . . . . . . . . 4510 1 21 . 1 1 3 3 LEU HD22 H 1 1.05 0.01 . 2 . . . . . . . . 4510 1 22 . 1 1 3 3 LEU HD23 H 1 1.05 0.01 . 2 . . . . . . . . 4510 1 23 . 1 1 3 3 LEU N N 15 124.9 0.1 . 1 . . . . . . . . 4510 1 24 . 1 1 4 4 PHE H H 1 7.86 0.01 . 1 . . . . . . . . 4510 1 25 . 1 1 4 4 PHE HA H 1 4.10 0.01 . 1 . . . . . . . . 4510 1 26 . 1 1 4 4 PHE HB2 H 1 2.92 0.01 . 1 . . . . . . . . 4510 1 27 . 1 1 4 4 PHE HB3 H 1 3.26 0.01 . 1 . . . . . . . . 4510 1 28 . 1 1 4 4 PHE HD1 H 1 7.35 0.01 . 1 . . . . . . . . 4510 1 29 . 1 1 4 4 PHE HD2 H 1 7.35 0.01 . 1 . . . . . . . . 4510 1 30 . 1 1 4 4 PHE HE1 H 1 7.35 0.01 . 1 . . . . . . . . 4510 1 31 . 1 1 4 4 PHE HE2 H 1 7.35 0.01 . 1 . . . . . . . . 4510 1 32 . 1 1 4 4 PHE HZ H 1 7.35 0.01 . 1 . . . . . . . . 4510 1 33 . 1 1 4 4 PHE N N 15 120.9 0.1 . 1 . . . . . . . . 4510 1 34 . 1 1 5 5 THR H H 1 6.70 0.01 . 1 . . . . . . . . 4510 1 35 . 1 1 5 5 THR HA H 1 4.64 0.01 . 1 . . . . . . . . 4510 1 36 . 1 1 5 5 THR HB H 1 4.05 0.01 . 1 . . . . . . . . 4510 1 37 . 1 1 5 5 THR HG1 H 1 5.50 0.01 . 1 . . . . . . . . 4510 1 38 . 1 1 5 5 THR HG21 H 1 0.98 0.01 . 1 . . . . . . . . 4510 1 39 . 1 1 5 5 THR HG22 H 1 0.98 0.01 . 1 . . . . . . . . 4510 1 40 . 1 1 5 5 THR HG23 H 1 0.98 0.01 . 1 . . . . . . . . 4510 1 41 . 1 1 5 5 THR N N 15 108.4 0.1 . 1 . . . . . . . . 4510 1 42 . 1 1 6 6 MET H H 1 8.58 0.01 . 1 . . . . . . . . 4510 1 43 . 1 1 6 6 MET HA H 1 4.87 0.01 . 1 . . . . . . . . 4510 1 44 . 1 1 6 6 MET HB2 H 1 1.96 0.01 . 2 . . . . . . . . 4510 1 45 . 1 1 6 6 MET HB3 H 1 2.05 0.01 . 2 . . . . . . . . 4510 1 46 . 1 1 6 6 MET HG2 H 1 2.53 0.01 . 1 . . . . . . . . 4510 1 47 . 1 1 6 6 MET HG3 H 1 2.53 0.01 . 1 . . . . . . . . 4510 1 48 . 1 1 6 6 MET HE1 H 1 2.05 0.01 . 1 . . . . . . . . 4510 1 49 . 1 1 6 6 MET HE2 H 1 2.05 0.01 . 1 . . . . . . . . 4510 1 50 . 1 1 6 6 MET HE3 H 1 2.05 0.01 . 1 . . . . . . . . 4510 1 51 . 1 1 6 6 MET N N 15 115.4 0.1 . 1 . . . . . . . . 4510 1 52 . 1 1 7 7 GLY H H 1 8.58 0.01 . 1 . . . . . . . . 4510 1 53 . 1 1 7 7 GLY HA2 H 1 3.85 0.01 . 2 . . . . . . . . 4510 1 54 . 1 1 7 7 GLY HA3 H 1 4.17 0.01 . 2 . . . . . . . . 4510 1 55 . 1 1 7 7 GLY N N 15 107.7 0.1 . 1 . . . . . . . . 4510 1 56 . 1 1 8 8 GLY H H 1 8.60 0.01 . 1 . . . . . . . . 4510 1 57 . 1 1 8 8 GLY HA2 H 1 3.19 0.01 . 2 . . . . . . . . 4510 1 58 . 1 1 8 8 GLY HA3 H 1 3.28 0.01 . 2 . . . . . . . . 4510 1 59 . 1 1 8 8 GLY N N 15 107.6 0.1 . 1 . . . . . . . . 4510 1 60 . 1 1 9 9 ASN H H 1 7.58 0.01 . 1 . . . . . . . . 4510 1 61 . 1 1 9 9 ASN HA H 1 5.00 0.01 . 1 . . . . . . . . 4510 1 62 . 1 1 9 9 ASN HB2 H 1 3.33 0.01 . 1 . . . . . . . . 4510 1 63 . 1 1 9 9 ASN HB3 H 1 2.69 0.01 . 1 . . . . . . . . 4510 1 64 . 1 1 9 9 ASN HD21 H 1 7.50 0.01 . 1 . . . . . . . . 4510 1 65 . 1 1 9 9 ASN HD22 H 1 7.84 0.01 . 1 . . . . . . . . 4510 1 66 . 1 1 9 9 ASN N N 15 120.3 0.1 . 1 . . . . . . . . 4510 1 67 . 1 1 9 9 ASN ND2 N 15 107.4 0.1 . 1 . . . . . . . . 4510 1 68 . 1 1 10 10 ALA H H 1 7.13 0.01 . 1 . . . . . . . . 4510 1 69 . 1 1 10 10 ALA HA H 1 4.15 0.01 . 1 . . . . . . . . 4510 1 70 . 1 1 10 10 ALA HB1 H 1 1.24 0.01 . 1 . . . . . . . . 4510 1 71 . 1 1 10 10 ALA HB2 H 1 1.24 0.01 . 1 . . . . . . . . 4510 1 72 . 1 1 10 10 ALA HB3 H 1 1.24 0.01 . 1 . . . . . . . . 4510 1 73 . 1 1 10 10 ALA N N 15 119.4 0.1 . 1 . . . . . . . . 4510 1 74 . 1 1 11 11 GLU H H 1 8.91 0.01 . 1 . . . . . . . . 4510 1 75 . 1 1 11 11 GLU HA H 1 3.78 0.01 . 1 . . . . . . . . 4510 1 76 . 1 1 11 11 GLU HB2 H 1 2.13 0.01 . 2 . . . . . . . . 4510 1 77 . 1 1 11 11 GLU HB3 H 1 2.18 0.01 . 2 . . . . . . . . 4510 1 78 . 1 1 11 11 GLU N N 15 116.7 0.1 . 1 . . . . . . . . 4510 1 79 . 1 1 12 12 GLY H H 1 9.29 0.01 . 1 . . . . . . . . 4510 1 80 . 1 1 12 12 GLY HA2 H 1 3.97 0.01 . 2 . . . . . . . . 4510 1 81 . 1 1 12 12 GLY HA3 H 1 4.09 0.01 . 2 . . . . . . . . 4510 1 82 . 1 1 12 12 GLY N N 15 107.1 0.1 . 1 . . . . . . . . 4510 1 83 . 1 1 13 13 GLN H H 1 7.28 0.01 . 1 . . . . . . . . 4510 1 84 . 1 1 13 13 GLN HA H 1 4.35 0.01 . 1 . . . . . . . . 4510 1 85 . 1 1 13 13 GLN HB2 H 1 1.87 0.01 . 1 . . . . . . . . 4510 1 86 . 1 1 13 13 GLN HB3 H 1 2.35 0.01 . 1 . . . . . . . . 4510 1 87 . 1 1 13 13 GLN HG2 H 1 2.56 0.01 . 2 . . . . . . . . 4510 1 88 . 1 1 13 13 GLN HG3 H 1 2.68 0.01 . 2 . . . . . . . . 4510 1 89 . 1 1 13 13 GLN HE21 H 1 7.68 0.01 . 1 . . . . . . . . 4510 1 90 . 1 1 13 13 GLN HE22 H 1 6.87 0.01 . 1 . . . . . . . . 4510 1 91 . 1 1 13 13 GLN N N 15 118.2 0.1 . 1 . . . . . . . . 4510 1 92 . 1 1 13 13 GLN NE2 N 15 113.0 0.1 . 1 . . . . . . . . 4510 1 93 . 1 1 14 14 PRO HA H 1 4.80 0.01 . 1 . . . . . . . . 4510 1 94 . 1 1 14 14 PRO HB2 H 1 1.64 0.01 . 1 . . . . . . . . 4510 1 95 . 1 1 14 14 PRO HB3 H 1 1.33 0.01 . 1 . . . . . . . . 4510 1 96 . 1 1 14 14 PRO HG2 H 1 1.60 0.01 . 2 . . . . . . . . 4510 1 97 . 1 1 14 14 PRO HG3 H 1 1.78 0.01 . 2 . . . . . . . . 4510 1 98 . 1 1 14 14 PRO HD2 H 1 3.72 0.01 . 1 . . . . . . . . 4510 1 99 . 1 1 14 14 PRO HD3 H 1 3.72 0.01 . 1 . . . . . . . . 4510 1 100 . 1 1 15 15 CYS H H 1 7.92 0.01 . 1 . . . . . . . . 4510 1 101 . 1 1 15 15 CYS HA H 1 3.95 0.01 . 1 . . . . . . . . 4510 1 102 . 1 1 15 15 CYS HB2 H 1 1.72 0.01 . 1 . . . . . . . . 4510 1 103 . 1 1 15 15 CYS HB3 H 1 1.54 0.01 . 1 . . . . . . . . 4510 1 104 . 1 1 15 15 CYS N N 15 115.5 0.1 . 1 . . . . . . . . 4510 1 105 . 1 1 16 16 LYS H H 1 8.23 0.01 . 1 . . . . . . . . 4510 1 106 . 1 1 16 16 LYS HA H 1 4.19 0.01 . 1 . . . . . . . . 4510 1 107 . 1 1 16 16 LYS HB2 H 1 1.00 0.01 . 1 . . . . . . . . 4510 1 108 . 1 1 16 16 LYS HB3 H 1 1.47 0.01 . 1 . . . . . . . . 4510 1 109 . 1 1 16 16 LYS HG2 H 1 1.08 0.01 . 2 . . . . . . . . 4510 1 110 . 1 1 16 16 LYS HG3 H 1 1.16 0.01 . 2 . . . . . . . . 4510 1 111 . 1 1 16 16 LYS HD2 H 1 1.60 0.01 . 2 . . . . . . . . 4510 1 112 . 1 1 16 16 LYS HD3 H 1 1.67 0.01 . 2 . . . . . . . . 4510 1 113 . 1 1 16 16 LYS HE2 H 1 3.01 0.01 . 1 . . . . . . . . 4510 1 114 . 1 1 16 16 LYS HE3 H 1 3.01 0.01 . 1 . . . . . . . . 4510 1 115 . 1 1 16 16 LYS HZ1 H 1 7.61 0.01 . 1 . . . . . . . . 4510 1 116 . 1 1 16 16 LYS HZ2 H 1 7.61 0.01 . 1 . . . . . . . . 4510 1 117 . 1 1 16 16 LYS HZ3 H 1 7.61 0.01 . 1 . . . . . . . . 4510 1 118 . 1 1 16 16 LYS N N 15 125.8 0.1 . 1 . . . . . . . . 4510 1 119 . 1 1 17 17 PHE H H 1 7.97 0.01 . 1 . . . . . . . . 4510 1 120 . 1 1 17 17 PHE HA H 1 5.64 0.01 . 1 . . . . . . . . 4510 1 121 . 1 1 17 17 PHE HB2 H 1 2.82 0.01 . 1 . . . . . . . . 4510 1 122 . 1 1 17 17 PHE HB3 H 1 3.09 0.01 . 1 . . . . . . . . 4510 1 123 . 1 1 17 17 PHE HD1 H 1 7.36 0.01 . 1 . . . . . . . . 4510 1 124 . 1 1 17 17 PHE HD2 H 1 7.36 0.01 . 1 . . . . . . . . 4510 1 125 . 1 1 17 17 PHE HE1 H 1 7.11 0.01 . 1 . . . . . . . . 4510 1 126 . 1 1 17 17 PHE HE2 H 1 7.11 0.01 . 1 . . . . . . . . 4510 1 127 . 1 1 17 17 PHE HZ H 1 7.57 0.01 . 1 . . . . . . . . 4510 1 128 . 1 1 17 17 PHE N N 15 118.0 0.1 . 1 . . . . . . . . 4510 1 129 . 1 1 18 18 PRO HA H 1 5.58 0.01 . 1 . . . . . . . . 4510 1 130 . 1 1 18 18 PRO HB2 H 1 1.88 0.01 . 1 . . . . . . . . 4510 1 131 . 1 1 18 18 PRO HB3 H 1 2.32 0.01 . 1 . . . . . . . . 4510 1 132 . 1 1 18 18 PRO HG2 H 1 1.96 0.01 . 1 . . . . . . . . 4510 1 133 . 1 1 18 18 PRO HG3 H 1 1.96 0.01 . 1 . . . . . . . . 4510 1 134 . 1 1 18 18 PRO HD2 H 1 3.57 0.01 . 2 . . . . . . . . 4510 1 135 . 1 1 18 18 PRO HD3 H 1 3.75 0.01 . 2 . . . . . . . . 4510 1 136 . 1 1 19 19 PHE H H 1 8.71 0.01 . 1 . . . . . . . . 4510 1 137 . 1 1 19 19 PHE HA H 1 5.59 0.01 . 1 . . . . . . . . 4510 1 138 . 1 1 19 19 PHE HB2 H 1 3.15 0.01 . 1 . . . . . . . . 4510 1 139 . 1 1 19 19 PHE HB3 H 1 3.99 0.01 . 1 . . . . . . . . 4510 1 140 . 1 1 19 19 PHE HD1 H 1 7.11 0.01 . 3 . . . . . . . . 4510 1 141 . 1 1 19 19 PHE HD2 H 1 8.08 0.01 . 3 . . . . . . . . 4510 1 142 . 1 1 19 19 PHE HE1 H 1 6.47 0.01 . 3 . . . . . . . . 4510 1 143 . 1 1 19 19 PHE HE2 H 1 7.38 0.01 . 3 . . . . . . . . 4510 1 144 . 1 1 19 19 PHE HZ H 1 6.33 0.01 . 1 . . . . . . . . 4510 1 145 . 1 1 19 19 PHE N N 15 114.9 0.1 . 1 . . . . . . . . 4510 1 146 . 1 1 20 20 ARG H H 1 8.35 0.01 . 1 . . . . . . . . 4510 1 147 . 1 1 20 20 ARG HA H 1 5.40 0.01 . 1 . . . . . . . . 4510 1 148 . 1 1 20 20 ARG HB2 H 1 1.96 0.01 . 1 . . . . . . . . 4510 1 149 . 1 1 20 20 ARG HB3 H 1 1.96 0.01 . 1 . . . . . . . . 4510 1 150 . 1 1 20 20 ARG HG2 H 1 1.58 0.01 . 2 . . . . . . . . 4510 1 151 . 1 1 20 20 ARG HG3 H 1 1.67 0.01 . 2 . . . . . . . . 4510 1 152 . 1 1 20 20 ARG HD2 H 1 3.22 0.01 . 1 . . . . . . . . 4510 1 153 . 1 1 20 20 ARG HD3 H 1 3.22 0.01 . 1 . . . . . . . . 4510 1 154 . 1 1 20 20 ARG HE H 1 7.45 0.01 . 1 . . . . . . . . 4510 1 155 . 1 1 20 20 ARG HH11 H 1 6.75 0.01 . 1 . . . . . . . . 4510 1 156 . 1 1 20 20 ARG HH12 H 1 6.75 0.01 . 1 . . . . . . . . 4510 1 157 . 1 1 20 20 ARG HH21 H 1 6.75 0.01 . 1 . . . . . . . . 4510 1 158 . 1 1 20 20 ARG HH22 H 1 6.75 0.01 . 1 . . . . . . . . 4510 1 159 . 1 1 20 20 ARG N N 15 120.7 0.1 . 1 . . . . . . . . 4510 1 160 . 1 1 20 20 ARG NE N 15 84.0 0.1 . 1 . . . . . . . . 4510 1 161 . 1 1 20 20 ARG NH1 N 15 71.3 0.1 . 1 . . . . . . . . 4510 1 162 . 1 1 20 20 ARG NH2 N 15 71.3 0.1 . 1 . . . . . . . . 4510 1 163 . 1 1 21 21 PHE H H 1 9.36 0.01 . 1 . . . . . . . . 4510 1 164 . 1 1 21 21 PHE HA H 1 5.56 0.01 . 1 . . . . . . . . 4510 1 165 . 1 1 21 21 PHE HB2 H 1 3.58 0.01 . 1 . . . . . . . . 4510 1 166 . 1 1 21 21 PHE HB3 H 1 3.18 0.01 . 1 . . . . . . . . 4510 1 167 . 1 1 21 21 PHE HD1 H 1 7.48 0.01 . 1 . . . . . . . . 4510 1 168 . 1 1 21 21 PHE HD2 H 1 7.48 0.01 . 1 . . . . . . . . 4510 1 169 . 1 1 21 21 PHE HE1 H 1 7.36 0.01 . 1 . . . . . . . . 4510 1 170 . 1 1 21 21 PHE HE2 H 1 7.36 0.01 . 1 . . . . . . . . 4510 1 171 . 1 1 21 21 PHE HZ H 1 7.35 0.01 . 1 . . . . . . . . 4510 1 172 . 1 1 21 21 PHE N N 15 123.0 0.1 . 1 . . . . . . . . 4510 1 173 . 1 1 22 22 GLN H H 1 11.72 0.01 . 1 . . . . . . . . 4510 1 174 . 1 1 22 22 GLN HA H 1 3.78 0.01 . 1 . . . . . . . . 4510 1 175 . 1 1 22 22 GLN HB2 H 1 1.62 0.01 . 1 . . . . . . . . 4510 1 176 . 1 1 22 22 GLN HB3 H 1 1.97 0.01 . 1 . . . . . . . . 4510 1 177 . 1 1 22 22 GLN HG2 H 1 1.21 0.01 . 2 . . . . . . . . 4510 1 178 . 1 1 22 22 GLN HG3 H 1 1.65 0.01 . 2 . . . . . . . . 4510 1 179 . 1 1 22 22 GLN HE21 H 1 7.21 0.01 . 1 . . . . . . . . 4510 1 180 . 1 1 22 22 GLN HE22 H 1 6.88 0.01 . 1 . . . . . . . . 4510 1 181 . 1 1 22 22 GLN N N 15 133.3 0.1 . 1 . . . . . . . . 4510 1 182 . 1 1 22 22 GLN NE2 N 15 111.2 0.1 . 1 . . . . . . . . 4510 1 183 . 1 1 23 23 GLY H H 1 8.98 0.01 . 1 . . . . . . . . 4510 1 184 . 1 1 23 23 GLY HA2 H 1 3.59 0.01 . 2 . . . . . . . . 4510 1 185 . 1 1 23 23 GLY HA3 H 1 4.20 0.01 . 2 . . . . . . . . 4510 1 186 . 1 1 23 23 GLY N N 15 103.7 0.1 . 1 . . . . . . . . 4510 1 187 . 1 1 24 24 THR H H 1 7.97 0.01 . 1 . . . . . . . . 4510 1 188 . 1 1 24 24 THR HA H 1 4.44 0.01 . 1 . . . . . . . . 4510 1 189 . 1 1 24 24 THR HB H 1 4.14 0.01 . 1 . . . . . . . . 4510 1 190 . 1 1 24 24 THR HG21 H 1 0.81 0.01 . 1 . . . . . . . . 4510 1 191 . 1 1 24 24 THR HG22 H 1 0.81 0.01 . 1 . . . . . . . . 4510 1 192 . 1 1 24 24 THR HG23 H 1 0.81 0.01 . 1 . . . . . . . . 4510 1 193 . 1 1 24 24 THR N N 15 118.7 0.1 . 1 . . . . . . . . 4510 1 194 . 1 1 25 25 SER H H 1 8.38 0.01 . 1 . . . . . . . . 4510 1 195 . 1 1 25 25 SER HA H 1 4.74 0.01 . 1 . . . . . . . . 4510 1 196 . 1 1 25 25 SER HB2 H 1 3.59 0.01 . 2 . . . . . . . . 4510 1 197 . 1 1 25 25 SER HB3 H 1 3.62 0.01 . 2 . . . . . . . . 4510 1 198 . 1 1 25 25 SER N N 15 119.4 0.1 . 1 . . . . . . . . 4510 1 199 . 1 1 26 26 TYR H H 1 9.11 0.01 . 1 . . . . . . . . 4510 1 200 . 1 1 26 26 TYR HA H 1 4.29 0.01 . 1 . . . . . . . . 4510 1 201 . 1 1 26 26 TYR HB2 H 1 1.45 0.01 . 1 . . . . . . . . 4510 1 202 . 1 1 26 26 TYR HB3 H 1 2.68 0.01 . 1 . . . . . . . . 4510 1 203 . 1 1 26 26 TYR HD1 H 1 7.00 0.01 . 1 . . . . . . . . 4510 1 204 . 1 1 26 26 TYR HD2 H 1 7.00 0.01 . 1 . . . . . . . . 4510 1 205 . 1 1 26 26 TYR HE1 H 1 7.07 0.01 . 1 . . . . . . . . 4510 1 206 . 1 1 26 26 TYR HE2 H 1 7.07 0.01 . 1 . . . . . . . . 4510 1 207 . 1 1 26 26 TYR N N 15 126.2 0.1 . 1 . . . . . . . . 4510 1 208 . 1 1 27 27 ASP H H 1 8.45 0.01 . 1 . . . . . . . . 4510 1 209 . 1 1 27 27 ASP HA H 1 4.69 0.01 . 1 . . . . . . . . 4510 1 210 . 1 1 27 27 ASP HB2 H 1 2.61 0.01 . 1 . . . . . . . . 4510 1 211 . 1 1 27 27 ASP HB3 H 1 2.61 0.01 . 1 . . . . . . . . 4510 1 212 . 1 1 27 27 ASP N N 15 119.6 0.1 . 1 . . . . . . . . 4510 1 213 . 1 1 28 28 SER H H 1 7.56 0.01 . 1 . . . . . . . . 4510 1 214 . 1 1 28 28 SER HA H 1 3.54 0.01 . 1 . . . . . . . . 4510 1 215 . 1 1 28 28 SER HB2 H 1 3.76 0.01 . 1 . . . . . . . . 4510 1 216 . 1 1 28 28 SER HB3 H 1 3.61 0.01 . 1 . . . . . . . . 4510 1 217 . 1 1 28 28 SER N N 15 111.1 0.1 . 1 . . . . . . . . 4510 1 218 . 1 1 29 29 CYS H H 1 8.48 0.01 . 1 . . . . . . . . 4510 1 219 . 1 1 29 29 CYS HA H 1 4.71 0.01 . 1 . . . . . . . . 4510 1 220 . 1 1 29 29 CYS HB2 H 1 3.64 0.01 . 1 . . . . . . . . 4510 1 221 . 1 1 29 29 CYS HB3 H 1 2.78 0.01 . 1 . . . . . . . . 4510 1 222 . 1 1 29 29 CYS N N 15 114.9 0.1 . 1 . . . . . . . . 4510 1 223 . 1 1 30 30 THR H H 1 8.83 0.01 . 1 . . . . . . . . 4510 1 224 . 1 1 30 30 THR HA H 1 4.97 0.01 . 1 . . . . . . . . 4510 1 225 . 1 1 30 30 THR HB H 1 3.76 0.01 . 1 . . . . . . . . 4510 1 226 . 1 1 30 30 THR HG21 H 1 0.04 0.01 . 1 . . . . . . . . 4510 1 227 . 1 1 30 30 THR HG22 H 1 0.04 0.01 . 1 . . . . . . . . 4510 1 228 . 1 1 30 30 THR HG23 H 1 0.04 0.01 . 1 . . . . . . . . 4510 1 229 . 1 1 30 30 THR N N 15 116.4 0.1 . 1 . . . . . . . . 4510 1 230 . 1 1 31 31 THR H H 1 8.13 0.01 . 1 . . . . . . . . 4510 1 231 . 1 1 31 31 THR HA H 1 5.00 0.01 . 1 . . . . . . . . 4510 1 232 . 1 1 31 31 THR HB H 1 4.59 0.01 . 1 . . . . . . . . 4510 1 233 . 1 1 31 31 THR HG21 H 1 1.11 0.01 . 1 . . . . . . . . 4510 1 234 . 1 1 31 31 THR HG22 H 1 1.11 0.01 . 1 . . . . . . . . 4510 1 235 . 1 1 31 31 THR HG23 H 1 1.11 0.01 . 1 . . . . . . . . 4510 1 236 . 1 1 31 31 THR N N 15 113.3 0.1 . 1 . . . . . . . . 4510 1 237 . 1 1 32 32 GLU H H 1 8.76 0.01 . 1 . . . . . . . . 4510 1 238 . 1 1 32 32 GLU HA H 1 4.27 0.01 . 1 . . . . . . . . 4510 1 239 . 1 1 32 32 GLU HB2 H 1 2.22 0.01 . 1 . . . . . . . . 4510 1 240 . 1 1 32 32 GLU HB3 H 1 2.22 0.01 . 1 . . . . . . . . 4510 1 241 . 1 1 32 32 GLU HG2 H 1 2.70 0.01 . 1 . . . . . . . . 4510 1 242 . 1 1 32 32 GLU HG3 H 1 2.70 0.01 . 1 . . . . . . . . 4510 1 243 . 1 1 32 32 GLU N N 15 124.9 0.1 . 1 . . . . . . . . 4510 1 244 . 1 1 33 33 GLY H H 1 9.03 0.01 . 1 . . . . . . . . 4510 1 245 . 1 1 33 33 GLY HA2 H 1 3.95 0.01 . 2 . . . . . . . . 4510 1 246 . 1 1 33 33 GLY HA3 H 1 4.44 0.01 . 2 . . . . . . . . 4510 1 247 . 1 1 33 33 GLY N N 15 109.5 0.1 . 1 . . . . . . . . 4510 1 248 . 1 1 34 34 ARG H H 1 8.00 0.01 . 1 . . . . . . . . 4510 1 249 . 1 1 34 34 ARG HA H 1 4.81 0.01 . 1 . . . . . . . . 4510 1 250 . 1 1 34 34 ARG HB2 H 1 2.10 0.01 . 1 . . . . . . . . 4510 1 251 . 1 1 34 34 ARG HB3 H 1 2.25 0.01 . 1 . . . . . . . . 4510 1 252 . 1 1 34 34 ARG HG2 H 1 1.20 0.01 . 2 . . . . . . . . 4510 1 253 . 1 1 34 34 ARG HG3 H 1 1.44 0.01 . 2 . . . . . . . . 4510 1 254 . 1 1 34 34 ARG HD2 H 1 2.89 0.01 . 2 . . . . . . . . 4510 1 255 . 1 1 34 34 ARG HD3 H 1 3.44 0.01 . 2 . . . . . . . . 4510 1 256 . 1 1 34 34 ARG HE H 1 9.24 0.01 . 1 . . . . . . . . 4510 1 257 . 1 1 34 34 ARG HH11 H 1 6.54 0.01 . 1 . . . . . . . . 4510 1 258 . 1 1 34 34 ARG HH12 H 1 6.54 0.01 . 1 . . . . . . . . 4510 1 259 . 1 1 34 34 ARG HH21 H 1 6.54 0.01 . 1 . . . . . . . . 4510 1 260 . 1 1 34 34 ARG HH22 H 1 6.54 0.01 . 1 . . . . . . . . 4510 1 261 . 1 1 34 34 ARG N N 15 116.7 0.1 . 1 . . . . . . . . 4510 1 262 . 1 1 34 34 ARG NE N 15 83.9 0.1 . 1 . . . . . . . . 4510 1 263 . 1 1 34 34 ARG NH1 N 15 70.7 0.1 . 1 . . . . . . . . 4510 1 264 . 1 1 34 34 ARG NH2 N 15 70.7 0.1 . 1 . . . . . . . . 4510 1 265 . 1 1 35 35 THR H H 1 8.98 0.01 . 1 . . . . . . . . 4510 1 266 . 1 1 35 35 THR HA H 1 4.67 0.01 . 1 . . . . . . . . 4510 1 267 . 1 1 35 35 THR HB H 1 4.54 0.01 . 1 . . . . . . . . 4510 1 268 . 1 1 35 35 THR HG21 H 1 1.19 0.01 . 1 . . . . . . . . 4510 1 269 . 1 1 35 35 THR HG22 H 1 1.19 0.01 . 1 . . . . . . . . 4510 1 270 . 1 1 35 35 THR HG23 H 1 1.19 0.01 . 1 . . . . . . . . 4510 1 271 . 1 1 35 35 THR N N 15 109.8 0.1 . 1 . . . . . . . . 4510 1 272 . 1 1 36 36 ASP H H 1 7.68 0.01 . 1 . . . . . . . . 4510 1 273 . 1 1 36 36 ASP HA H 1 4.56 0.01 . 1 . . . . . . . . 4510 1 274 . 1 1 36 36 ASP HB2 H 1 2.81 0.01 . 1 . . . . . . . . 4510 1 275 . 1 1 36 36 ASP HB3 H 1 2.55 0.01 . 1 . . . . . . . . 4510 1 276 . 1 1 36 36 ASP N N 15 118.9 0.1 . 1 . . . . . . . . 4510 1 277 . 1 1 37 37 GLY H H 1 8.35 0.01 . 1 . . . . . . . . 4510 1 278 . 1 1 37 37 GLY HA2 H 1 3.73 0.01 . 2 . . . . . . . . 4510 1 279 . 1 1 37 37 GLY HA3 H 1 4.02 0.01 . 2 . . . . . . . . 4510 1 280 . 1 1 37 37 GLY N N 15 107.4 0.1 . 1 . . . . . . . . 4510 1 281 . 1 1 38 38 TYR H H 1 7.72 0.01 . 1 . . . . . . . . 4510 1 282 . 1 1 38 38 TYR HA H 1 4.63 0.01 . 1 . . . . . . . . 4510 1 283 . 1 1 38 38 TYR HB2 H 1 2.90 0.01 . 2 . . . . . . . . 4510 1 284 . 1 1 38 38 TYR HB3 H 1 2.93 0.01 . 2 . . . . . . . . 4510 1 285 . 1 1 38 38 TYR HD1 H 1 6.84 0.01 . 1 . . . . . . . . 4510 1 286 . 1 1 38 38 TYR HD2 H 1 6.84 0.01 . 1 . . . . . . . . 4510 1 287 . 1 1 38 38 TYR HE1 H 1 6.67 0.01 . 1 . . . . . . . . 4510 1 288 . 1 1 38 38 TYR HE2 H 1 6.67 0.01 . 1 . . . . . . . . 4510 1 289 . 1 1 38 38 TYR N N 15 120.0 0.1 . 1 . . . . . . . . 4510 1 290 . 1 1 39 39 ARG H H 1 8.51 0.01 . 1 . . . . . . . . 4510 1 291 . 1 1 39 39 ARG HA H 1 4.70 0.01 . 1 . . . . . . . . 4510 1 292 . 1 1 39 39 ARG HB2 H 1 2.00 0.01 . 1 . . . . . . . . 4510 1 293 . 1 1 39 39 ARG HB3 H 1 1.60 0.01 . 1 . . . . . . . . 4510 1 294 . 1 1 39 39 ARG HG2 H 1 1.51 0.01 . 2 . . . . . . . . 4510 1 295 . 1 1 39 39 ARG HG3 H 1 1.86 0.01 . 2 . . . . . . . . 4510 1 296 . 1 1 39 39 ARG HD2 H 1 3.26 0.01 . 1 . . . . . . . . 4510 1 297 . 1 1 39 39 ARG HD3 H 1 3.26 0.01 . 1 . . . . . . . . 4510 1 298 . 1 1 39 39 ARG HE H 1 7.36 0.01 . 1 . . . . . . . . 4510 1 299 . 1 1 39 39 ARG HH11 H 1 6.85 0.01 . 1 . . . . . . . . 4510 1 300 . 1 1 39 39 ARG HH12 H 1 6.85 0.01 . 1 . . . . . . . . 4510 1 301 . 1 1 39 39 ARG HH21 H 1 6.85 0.01 . 1 . . . . . . . . 4510 1 302 . 1 1 39 39 ARG HH22 H 1 6.85 0.01 . 1 . . . . . . . . 4510 1 303 . 1 1 39 39 ARG N N 15 120.1 0.1 . 1 . . . . . . . . 4510 1 304 . 1 1 39 39 ARG NE N 15 83.9 0.1 . 1 . . . . . . . . 4510 1 305 . 1 1 39 39 ARG NH1 N 15 71.9 0.1 . 1 . . . . . . . . 4510 1 306 . 1 1 39 39 ARG NH2 N 15 71.9 0.1 . 1 . . . . . . . . 4510 1 307 . 1 1 40 40 TRP H H 1 9.84 0.01 . 1 . . . . . . . . 4510 1 308 . 1 1 40 40 TRP HA H 1 5.63 0.01 . 1 . . . . . . . . 4510 1 309 . 1 1 40 40 TRP HB2 H 1 3.32 0.01 . 1 . . . . . . . . 4510 1 310 . 1 1 40 40 TRP HB3 H 1 2.87 0.01 . 1 . . . . . . . . 4510 1 311 . 1 1 40 40 TRP HD1 H 1 7.37 0.01 . 1 . . . . . . . . 4510 1 312 . 1 1 40 40 TRP HE1 H 1 9.99 0.01 . 1 . . . . . . . . 4510 1 313 . 1 1 40 40 TRP HE3 H 1 6.81 0.01 . 1 . . . . . . . . 4510 1 314 . 1 1 40 40 TRP HZ2 H 1 5.92 0.01 . 1 . . . . . . . . 4510 1 315 . 1 1 40 40 TRP HZ3 H 1 5.50 0.01 . 1 . . . . . . . . 4510 1 316 . 1 1 40 40 TRP HH2 H 1 5.30 0.01 . 1 . . . . . . . . 4510 1 317 . 1 1 40 40 TRP N N 15 123.3 0.1 . 1 . . . . . . . . 4510 1 318 . 1 1 40 40 TRP NE1 N 15 129.3 0.1 . 1 . . . . . . . . 4510 1 319 . 1 1 41 41 CYS H H 1 8.93 0.01 . 1 . . . . . . . . 4510 1 320 . 1 1 41 41 CYS HA H 1 4.15 0.01 . 1 . . . . . . . . 4510 1 321 . 1 1 41 41 CYS HB2 H 1 2.85 0.01 . 1 . . . . . . . . 4510 1 322 . 1 1 41 41 CYS HB3 H 1 3.01 0.01 . 1 . . . . . . . . 4510 1 323 . 1 1 41 41 CYS N N 15 111.1 0.1 . 1 . . . . . . . . 4510 1 324 . 1 1 42 42 GLY H H 1 3.62 0.01 . 1 . . . . . . . . 4510 1 325 . 1 1 42 42 GLY HA2 H 1 4.75 0.01 . 1 . . . . . . . . 4510 1 326 . 1 1 42 42 GLY HA3 H 1 3.12 0.01 . 1 . . . . . . . . 4510 1 327 . 1 1 42 42 GLY N N 15 104.1 0.1 . 1 . . . . . . . . 4510 1 328 . 1 1 43 43 THR H H 1 7.81 0.01 . 1 . . . . . . . . 4510 1 329 . 1 1 43 43 THR HA H 1 4.34 0.01 . 1 . . . . . . . . 4510 1 330 . 1 1 43 43 THR HB H 1 4.25 0.01 . 1 . . . . . . . . 4510 1 331 . 1 1 43 43 THR HG1 H 1 4.74 0.01 . 1 . . . . . . . . 4510 1 332 . 1 1 43 43 THR HG21 H 1 0.61 0.01 . 1 . . . . . . . . 4510 1 333 . 1 1 43 43 THR HG22 H 1 0.61 0.01 . 1 . . . . . . . . 4510 1 334 . 1 1 43 43 THR HG23 H 1 0.61 0.01 . 1 . . . . . . . . 4510 1 335 . 1 1 43 43 THR N N 15 109.9 0.1 . 1 . . . . . . . . 4510 1 336 . 1 1 44 44 THR H H 1 7.80 0.01 . 1 . . . . . . . . 4510 1 337 . 1 1 44 44 THR HA H 1 4.49 0.01 . 1 . . . . . . . . 4510 1 338 . 1 1 44 44 THR HB H 1 4.48 0.01 . 1 . . . . . . . . 4510 1 339 . 1 1 44 44 THR HG21 H 1 1.16 0.01 . 1 . . . . . . . . 4510 1 340 . 1 1 44 44 THR HG22 H 1 1.16 0.01 . 1 . . . . . . . . 4510 1 341 . 1 1 44 44 THR HG23 H 1 1.16 0.01 . 1 . . . . . . . . 4510 1 342 . 1 1 44 44 THR N N 15 111.8 0.1 . 1 . . . . . . . . 4510 1 343 . 1 1 45 45 GLU H H 1 9.00 0.01 . 1 . . . . . . . . 4510 1 344 . 1 1 45 45 GLU HA H 1 4.47 0.01 . 1 . . . . . . . . 4510 1 345 . 1 1 45 45 GLU HB2 H 1 2.16 0.01 . 2 . . . . . . . . 4510 1 346 . 1 1 45 45 GLU HB3 H 1 2.28 0.01 . 2 . . . . . . . . 4510 1 347 . 1 1 45 45 GLU HG2 H 1 2.44 0.01 . 1 . . . . . . . . 4510 1 348 . 1 1 45 45 GLU HG3 H 1 2.44 0.01 . 1 . . . . . . . . 4510 1 349 . 1 1 45 45 GLU N N 15 112.4 0.1 . 1 . . . . . . . . 4510 1 350 . 1 1 46 46 ASP H H 1 7.96 0.01 . 1 . . . . . . . . 4510 1 351 . 1 1 46 46 ASP HA H 1 5.18 0.01 . 1 . . . . . . . . 4510 1 352 . 1 1 46 46 ASP HB2 H 1 2.38 0.01 . 1 . . . . . . . . 4510 1 353 . 1 1 46 46 ASP HB3 H 1 2.96 0.01 . 1 . . . . . . . . 4510 1 354 . 1 1 46 46 ASP N N 15 120.4 0.1 . 1 . . . . . . . . 4510 1 355 . 1 1 47 47 TYR H H 1 9.12 0.01 . 1 . . . . . . . . 4510 1 356 . 1 1 47 47 TYR HA H 1 5.32 0.01 . 1 . . . . . . . . 4510 1 357 . 1 1 47 47 TYR HB2 H 1 3.29 0.01 . 1 . . . . . . . . 4510 1 358 . 1 1 47 47 TYR HB3 H 1 3.85 0.01 . 1 . . . . . . . . 4510 1 359 . 1 1 47 47 TYR HD1 H 1 7.38 0.01 . 1 . . . . . . . . 4510 1 360 . 1 1 47 47 TYR HD2 H 1 7.38 0.01 . 1 . . . . . . . . 4510 1 361 . 1 1 47 47 TYR HE1 H 1 6.48 0.01 . 1 . . . . . . . . 4510 1 362 . 1 1 47 47 TYR HE2 H 1 6.48 0.01 . 1 . . . . . . . . 4510 1 363 . 1 1 47 47 TYR N N 15 127.2 0.1 . 1 . . . . . . . . 4510 1 364 . 1 1 48 48 ASP H H 1 7.86 0.01 . 1 . . . . . . . . 4510 1 365 . 1 1 48 48 ASP HA H 1 4.33 0.01 . 1 . . . . . . . . 4510 1 366 . 1 1 48 48 ASP HB2 H 1 3.10 0.01 . 1 . . . . . . . . 4510 1 367 . 1 1 48 48 ASP HB3 H 1 2.74 0.01 . 1 . . . . . . . . 4510 1 368 . 1 1 48 48 ASP N N 15 119.9 0.1 . 1 . . . . . . . . 4510 1 369 . 1 1 49 49 ARG H H 1 7.64 0.01 . 1 . . . . . . . . 4510 1 370 . 1 1 49 49 ARG HA H 1 4.12 0.01 . 1 . . . . . . . . 4510 1 371 . 1 1 49 49 ARG HB2 H 1 1.66 0.01 . 2 . . . . . . . . 4510 1 372 . 1 1 49 49 ARG HB3 H 1 1.73 0.01 . 2 . . . . . . . . 4510 1 373 . 1 1 49 49 ARG HG2 H 1 1.47 0.01 . 1 . . . . . . . . 4510 1 374 . 1 1 49 49 ARG HG3 H 1 1.47 0.01 . 1 . . . . . . . . 4510 1 375 . 1 1 49 49 ARG HD2 H 1 3.13 0.01 . 2 . . . . . . . . 4510 1 376 . 1 1 49 49 ARG HD3 H 1 3.31 0.01 . 2 . . . . . . . . 4510 1 377 . 1 1 49 49 ARG HE H 1 7.75 0.01 . 1 . . . . . . . . 4510 1 378 . 1 1 49 49 ARG HH11 H 1 7.01 0.01 . 1 . . . . . . . . 4510 1 379 . 1 1 49 49 ARG HH12 H 1 7.01 0.01 . 1 . . . . . . . . 4510 1 380 . 1 1 49 49 ARG HH21 H 1 7.01 0.01 . 1 . . . . . . . . 4510 1 381 . 1 1 49 49 ARG HH22 H 1 7.01 0.01 . 1 . . . . . . . . 4510 1 382 . 1 1 49 49 ARG N N 15 117.2 0.1 . 1 . . . . . . . . 4510 1 383 . 1 1 49 49 ARG NE N 15 85.6 0.1 . 1 . . . . . . . . 4510 1 384 . 1 1 49 49 ARG NH1 N 15 71.5 0.1 . 1 . . . . . . . . 4510 1 385 . 1 1 49 49 ARG NH2 N 15 71.5 0.1 . 1 . . . . . . . . 4510 1 386 . 1 1 50 50 ASP H H 1 8.24 0.01 . 1 . . . . . . . . 4510 1 387 . 1 1 50 50 ASP HA H 1 4.56 0.01 . 1 . . . . . . . . 4510 1 388 . 1 1 50 50 ASP HB2 H 1 2.86 0.01 . 1 . . . . . . . . 4510 1 389 . 1 1 50 50 ASP HB3 H 1 2.65 0.01 . 1 . . . . . . . . 4510 1 390 . 1 1 50 50 ASP N N 15 115.7 0.1 . 1 . . . . . . . . 4510 1 391 . 1 1 51 51 LYS H H 1 9.02 0.01 . 1 . . . . . . . . 4510 1 392 . 1 1 51 51 LYS HA H 1 2.85 0.01 . 1 . . . . . . . . 4510 1 393 . 1 1 51 51 LYS HB2 H 1 1.86 0.01 . 1 . . . . . . . . 4510 1 394 . 1 1 51 51 LYS HB3 H 1 1.77 0.01 . 1 . . . . . . . . 4510 1 395 . 1 1 51 51 LYS HG2 H 1 1.00 0.01 . 2 . . . . . . . . 4510 1 396 . 1 1 51 51 LYS HG3 H 1 1.16 0.01 . 2 . . . . . . . . 4510 1 397 . 1 1 51 51 LYS HD2 H 1 1.37 0.01 . 2 . . . . . . . . 4510 1 398 . 1 1 51 51 LYS HD3 H 1 1.46 0.01 . 2 . . . . . . . . 4510 1 399 . 1 1 51 51 LYS HE2 H 1 3.00 0.01 . 1 . . . . . . . . 4510 1 400 . 1 1 51 51 LYS HE3 H 1 3.00 0.01 . 1 . . . . . . . . 4510 1 401 . 1 1 51 51 LYS HZ1 H 1 7.49 0.01 . 1 . . . . . . . . 4510 1 402 . 1 1 51 51 LYS HZ2 H 1 7.49 0.01 . 1 . . . . . . . . 4510 1 403 . 1 1 51 51 LYS HZ3 H 1 7.49 0.01 . 1 . . . . . . . . 4510 1 404 . 1 1 51 51 LYS N N 15 115.6 0.1 . 1 . . . . . . . . 4510 1 405 . 1 1 52 52 LYS H H 1 7.93 0.01 . 1 . . . . . . . . 4510 1 406 . 1 1 52 52 LYS HA H 1 5.36 0.01 . 1 . . . . . . . . 4510 1 407 . 1 1 52 52 LYS HB2 H 1 1.79 0.01 . 1 . . . . . . . . 4510 1 408 . 1 1 52 52 LYS HB3 H 1 1.60 0.01 . 1 . . . . . . . . 4510 1 409 . 1 1 52 52 LYS HG2 H 1 1.32 0.01 . 1 . . . . . . . . 4510 1 410 . 1 1 52 52 LYS HG3 H 1 1.32 0.01 . 1 . . . . . . . . 4510 1 411 . 1 1 52 52 LYS HD2 H 1 1.37 0.01 . 2 . . . . . . . . 4510 1 412 . 1 1 52 52 LYS HD3 H 1 1.57 0.01 . 2 . . . . . . . . 4510 1 413 . 1 1 52 52 LYS HE2 H 1 2.91 0.01 . 1 . . . . . . . . 4510 1 414 . 1 1 52 52 LYS HE3 H 1 2.91 0.01 . 1 . . . . . . . . 4510 1 415 . 1 1 52 52 LYS HZ1 H 1 7.50 0.01 . 1 . . . . . . . . 4510 1 416 . 1 1 52 52 LYS HZ2 H 1 7.50 0.01 . 1 . . . . . . . . 4510 1 417 . 1 1 52 52 LYS HZ3 H 1 7.50 0.01 . 1 . . . . . . . . 4510 1 418 . 1 1 52 52 LYS N N 15 118.6 0.1 . 1 . . . . . . . . 4510 1 419 . 1 1 53 53 TYR H H 1 9.72 0.01 . 1 . . . . . . . . 4510 1 420 . 1 1 53 53 TYR HA H 1 5.54 0.01 . 1 . . . . . . . . 4510 1 421 . 1 1 53 53 TYR HB2 H 1 3.00 0.01 . 2 . . . . . . . . 4510 1 422 . 1 1 53 53 TYR HB3 H 1 3.04 0.01 . 2 . . . . . . . . 4510 1 423 . 1 1 53 53 TYR HD1 H 1 6.64 0.01 . 1 . . . . . . . . 4510 1 424 . 1 1 53 53 TYR HD2 H 1 6.64 0.01 . 1 . . . . . . . . 4510 1 425 . 1 1 53 53 TYR HE1 H 1 6.37 0.01 . 1 . . . . . . . . 4510 1 426 . 1 1 53 53 TYR HE2 H 1 6.37 0.01 . 1 . . . . . . . . 4510 1 427 . 1 1 53 53 TYR N N 15 124.1 0.1 . 1 . . . . . . . . 4510 1 428 . 1 1 54 54 GLY H H 1 8.06 0.01 . 1 . . . . . . . . 4510 1 429 . 1 1 54 54 GLY HA2 H 1 3.35 0.01 . 2 . . . . . . . . 4510 1 430 . 1 1 54 54 GLY HA3 H 1 3.82 0.01 . 2 . . . . . . . . 4510 1 431 . 1 1 54 54 GLY N N 15 103.7 0.1 . 1 . . . . . . . . 4510 1 432 . 1 1 55 55 PHE H H 1 8.82 0.01 . 1 . . . . . . . . 4510 1 433 . 1 1 55 55 PHE HA H 1 5.23 0.01 . 1 . . . . . . . . 4510 1 434 . 1 1 55 55 PHE HB2 H 1 3.06 0.01 . 1 . . . . . . . . 4510 1 435 . 1 1 55 55 PHE HB3 H 1 3.30 0.01 . 1 . . . . . . . . 4510 1 436 . 1 1 55 55 PHE HD1 H 1 7.47 0.01 . 1 . . . . . . . . 4510 1 437 . 1 1 55 55 PHE HD2 H 1 7.47 0.01 . 1 . . . . . . . . 4510 1 438 . 1 1 55 55 PHE HE1 H 1 7.29 0.01 . 1 . . . . . . . . 4510 1 439 . 1 1 55 55 PHE HE2 H 1 7.29 0.01 . 1 . . . . . . . . 4510 1 440 . 1 1 55 55 PHE HZ H 1 7.38 0.01 . 1 . . . . . . . . 4510 1 441 . 1 1 55 55 PHE N N 15 115.6 0.1 . 1 . . . . . . . . 4510 1 442 . 1 1 56 56 CYS H H 1 8.71 0.01 . 1 . . . . . . . . 4510 1 443 . 1 1 56 56 CYS HA H 1 4.82 0.01 . 1 . . . . . . . . 4510 1 444 . 1 1 56 56 CYS HB2 H 1 3.38 0.01 . 1 . . . . . . . . 4510 1 445 . 1 1 56 56 CYS HB3 H 1 3.13 0.01 . 1 . . . . . . . . 4510 1 446 . 1 1 56 56 CYS N N 15 119.9 0.1 . 1 . . . . . . . . 4510 1 447 . 1 1 57 57 PRO HA H 1 4.55 0.01 . 1 . . . . . . . . 4510 1 448 . 1 1 57 57 PRO HB2 H 1 2.00 0.01 . 1 . . . . . . . . 4510 1 449 . 1 1 57 57 PRO HB3 H 1 2.36 0.01 . 1 . . . . . . . . 4510 1 450 . 1 1 57 57 PRO HG2 H 1 2.00 0.01 . 1 . . . . . . . . 4510 1 451 . 1 1 57 57 PRO HG3 H 1 2.00 0.01 . 1 . . . . . . . . 4510 1 452 . 1 1 57 57 PRO HD2 H 1 3.66 0.01 . 2 . . . . . . . . 4510 1 453 . 1 1 57 57 PRO HD3 H 1 4.05 0.01 . 2 . . . . . . . . 4510 1 454 . 1 1 58 58 GLU H H 1 8.78 0.01 . 1 . . . . . . . . 4510 1 455 . 1 1 58 58 GLU HA H 1 4.37 0.01 . 1 . . . . . . . . 4510 1 456 . 1 1 58 58 GLU HB2 H 1 2.02 0.01 . 2 . . . . . . . . 4510 1 457 . 1 1 58 58 GLU HB3 H 1 2.15 0.01 . 2 . . . . . . . . 4510 1 458 . 1 1 58 58 GLU HG2 H 1 2.43 0.01 . 1 . . . . . . . . 4510 1 459 . 1 1 58 58 GLU HG3 H 1 2.43 0.01 . 1 . . . . . . . . 4510 1 460 . 1 1 58 58 GLU N N 15 121.1 0.1 . 1 . . . . . . . . 4510 1 461 . 1 1 59 59 THR H H 1 8.09 0.01 . 1 . . . . . . . . 4510 1 462 . 1 1 59 59 THR HA H 1 4.37 0.01 . 1 . . . . . . . . 4510 1 463 . 1 1 59 59 THR HB H 1 4.30 0.01 . 1 . . . . . . . . 4510 1 464 . 1 1 59 59 THR HG21 H 1 1.23 0.01 . 1 . . . . . . . . 4510 1 465 . 1 1 59 59 THR HG22 H 1 1.23 0.01 . 1 . . . . . . . . 4510 1 466 . 1 1 59 59 THR HG23 H 1 1.23 0.01 . 1 . . . . . . . . 4510 1 467 . 1 1 59 59 THR N N 15 113.8 0.1 . 1 . . . . . . . . 4510 1 468 . 1 1 60 60 ALA H H 1 8.02 0.01 . 1 . . . . . . . . 4510 1 469 . 1 1 60 60 ALA HA H 1 4.19 0.01 . 1 . . . . . . . . 4510 1 470 . 1 1 60 60 ALA HB1 H 1 1.39 0.01 . 1 . . . . . . . . 4510 1 471 . 1 1 60 60 ALA HB2 H 1 1.39 0.01 . 1 . . . . . . . . 4510 1 472 . 1 1 60 60 ALA HB3 H 1 1.39 0.01 . 1 . . . . . . . . 4510 1 473 . 1 1 60 60 ALA N N 15 131.3 0.1 . 1 . . . . . . . . 4510 1 stop_ save_