data_7010 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 7010 _Entry.Title ; Solution Structure and Immune Response to an Epidermal Growth Factor Domain from Plasmodium Falciparum Merozoite Surface Protein 1 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2006-02-28 _Entry.Accession_date 2006-02-28 _Entry.Last_release_date 2006-02-28 _Entry.Original_release_date 2006-02-28 _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 S. James . . . . 7010 2 K. Moehle . . . . 7010 3 G. Pluschke . . . . 7010 4 J. Robinson . . . . 7010 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 7010 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 577 7010 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 . . 2006-11-17 . original author 'original release' 7010 1 . . 2007-11-16 . update BMRB 'complete entry citation' 7010 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2FLG 'BMRB Entry Tracking System' 7010 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 7010 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 17068840 _Citation.Full_citation . _Citation.Title ; Synthesis, Solution Structure and Immune Recognition of an Epidermal Growth Factor-Like Domain from Plasmodium falciparum Merozoite Surface Protein-1 ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev ChemBioChem _Citation.Journal_name_full . _Citation.Journal_volume 7 _Citation.Journal_issue 12 _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 1943 _Citation.Page_last 1950 _Citation.Year 2006 _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 S. James . . . . 7010 1 2 K. Moehle . . . . 7010 1 3 A. Renard . . . . 7010 1 4 M. Mueller . S. . . 7010 1 5 D. Vogel . . . . 7010 1 6 R. Zurbriggen . . . . 7010 1 7 G. Pluschke . . . . 7010 1 8 J. Robinson . A. . . 7010 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'EGF-LIKE DOMAIN' 7010 1 EXTRACELLULAR 7010 1 'MALARIA VACCINE COMPONENT' 7010 1 'MODULAR PROTEIN' 7010 1 'SURFACE ANTIGEN' 7010 1 'SURFACE PROTEIN' 7010 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_MSP1 _Assembly.Sf_category assembly _Assembly.Sf_framecode system_MSP1 _Assembly.Entry_ID 7010 _Assembly.ID 1 _Assembly.Name 'Merozoite surface protein 1' _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 . _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 7010 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 'Merozoite surface protein 1' 1 $MSP1 . . . native . . . . . 7010 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 7 7 SG . 1 . 1 CYS 18 18 SG . . . . . . . . . . . . 7010 1 2 disulfide single . 1 . 1 CYS 12 12 SG . 1 . 1 CYS 28 28 SG . . . . . . . . . . . . 7010 1 3 disulfide single . 1 . 1 CYS 30 30 SG . 1 . 1 CYS 41 41 SG . . . . . . . . . . . . 7010 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 2FLG . . . . . . 7010 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'Merozoite surface protein 1' abbreviation 7010 1 'Merozoite surface protein 1' system 7010 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_MSP1 _Entity.Sf_category entity _Entity.Sf_framecode MSP1 _Entity.Entry_ID 7010 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Merozoite surface protein 1' _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 ; NISQHQCVKKQCPQNSGCFR HLDEREECKCLLNYKQEGDK CVENPNPTX ; _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 49 _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 . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'Merozoite surface protein 1' abbreviation 7010 1 'Merozoite surface protein 1' common 7010 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 . ASN . 7010 1 2 . ILE . 7010 1 3 . SER . 7010 1 4 . GLN . 7010 1 5 . HIS . 7010 1 6 . GLN . 7010 1 7 . CYS . 7010 1 8 . VAL . 7010 1 9 . LYS . 7010 1 10 . LYS . 7010 1 11 . GLN . 7010 1 12 . CYS . 7010 1 13 . PRO . 7010 1 14 . GLN . 7010 1 15 . ASN . 7010 1 16 . SER . 7010 1 17 . GLY . 7010 1 18 . CYS . 7010 1 19 . PHE . 7010 1 20 . ARG . 7010 1 21 . HIS . 7010 1 22 . LEU . 7010 1 23 . ASP . 7010 1 24 . GLU . 7010 1 25 . ARG . 7010 1 26 . GLU . 7010 1 27 . GLU . 7010 1 28 . CYS . 7010 1 29 . LYS . 7010 1 30 . CYS . 7010 1 31 . LEU . 7010 1 32 . LEU . 7010 1 33 . ASN . 7010 1 34 . TYR . 7010 1 35 . LYS . 7010 1 36 . GLN . 7010 1 37 . GLU . 7010 1 38 . GLY . 7010 1 39 . ASP . 7010 1 40 . LYS . 7010 1 41 . CYS . 7010 1 42 . VAL . 7010 1 43 . GLU . 7010 1 44 . ASN . 7010 1 45 . PRO . 7010 1 46 . ASN . 7010 1 47 . PRO . 7010 1 48 . THR . 7010 1 49 . NH2 . 7010 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 . ASN 1 1 7010 1 . ILE 2 2 7010 1 . SER 3 3 7010 1 . GLN 4 4 7010 1 . HIS 5 5 7010 1 . GLN 6 6 7010 1 . CYS 7 7 7010 1 . VAL 8 8 7010 1 . LYS 9 9 7010 1 . LYS 10 10 7010 1 . GLN 11 11 7010 1 . CYS 12 12 7010 1 . PRO 13 13 7010 1 . GLN 14 14 7010 1 . ASN 15 15 7010 1 . SER 16 16 7010 1 . GLY 17 17 7010 1 . CYS 18 18 7010 1 . PHE 19 19 7010 1 . ARG 20 20 7010 1 . HIS 21 21 7010 1 . LEU 22 22 7010 1 . ASP 23 23 7010 1 . GLU 24 24 7010 1 . ARG 25 25 7010 1 . GLU 26 26 7010 1 . GLU 27 27 7010 1 . CYS 28 28 7010 1 . LYS 29 29 7010 1 . CYS 30 30 7010 1 . LEU 31 31 7010 1 . LEU 32 32 7010 1 . ASN 33 33 7010 1 . TYR 34 34 7010 1 . LYS 35 35 7010 1 . GLN 36 36 7010 1 . GLU 37 37 7010 1 . GLY 38 38 7010 1 . ASP 39 39 7010 1 . LYS 40 40 7010 1 . CYS 41 41 7010 1 . VAL 42 42 7010 1 . GLU 43 43 7010 1 . ASN 44 44 7010 1 . PRO 45 45 7010 1 . ASN 46 46 7010 1 . PRO 47 47 7010 1 . THR 48 48 7010 1 . NH2 49 49 7010 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 7010 _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 $MSP1 . 5833 organism . 'Plasmodium falciparum' 'malaria parasite P. falciparum' . . Eukaryota . Plasmodium falciparum . . . . . . . . . . . . . 7010 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 7010 _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 $MSP1 . 'recombinant technology' . . . . . . . . . . . . . . . . 7010 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_NH2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NH2 _Chem_comp.Entry_ID 7010 _Chem_comp.ID NH2 _Chem_comp.Provenance PDB _Chem_comp.Name 'AMINO GROUP' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code NH2 _Chem_comp.Ambiguous_flag yes _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2008-10-14 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code NH2 _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'H2 N' _Chem_comp.Formula_weight 16.023 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 2FLY _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Mon Jun 20 13:59:18 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1/H3N/h1H3 InChI InChI 1.02b 7010 NH2 N SMILES ACDLabs 10.04 7010 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 7010 NH2 [NH2] SMILES CACTVS 3.341 7010 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 7010 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 7010 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 7010 NH2 stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID ammonia 'SYSTEMATIC NAME' ACDLabs 10.04 7010 NH2 l^{2}-azane 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 7010 NH2 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N . N . . N . . N 0 . . . . no no . . . . 10.091 . 8.978 . -7.810 . 0.000 0.000 0.000 1 . 7010 NH2 HN1 . HN1 . . H . . N 0 . . . . no no . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 7010 NH2 HN2 . HN2 . . H . . N 0 . . . . no no . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 7010 NH2 stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N HN1 no N 1 . 7010 NH2 2 . SING N HN2 no N 2 . 7010 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 7010 _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 'Merozoite surface protein 1' . . . 1 $MSP1 . . 1.25 . . mM . . . . 7010 1 2 H2O . . . . . . . 90 . . % . . . . 7010 1 3 D2O . . . . . . . 10 . . % . . . . 7010 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 7010 _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 'Merozoite surface protein 1' . . . 1 $MSP1 . . 1.25 . . mM . . . . 7010 2 2 D2O . . . . . . . 100 . . % . . . . 7010 2 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 7010 _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 . mM 7010 1 pH 5 . pH 7010 1 pressure 1 . atm 7010 1 temperature 298 . K 7010 1 stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Software.Sf_category software _Software.Sf_framecode XWINNMR _Software.Entry_ID 7010 _Software.ID 1 _Software.Type . _Software.Name xwinnmr _Software.Version 2.6 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 7010 1 stop_ save_ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 7010 _Software.ID 2 _Software.Type . _Software.Name XEASY _Software.Version 1.53 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 7010 2 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 7010 _Software.ID 3 _Software.Type . _Software.Name CYANA _Software.Version 2.1 _Software.DOI . _Software.Details 'P.GUNTERT ET AL.' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 7010 3 'structure solution' 7010 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 7010 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _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 7010 _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 DRX . 600 . . . 7010 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 7010 _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 NOESY' . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 7010 1 2 '2D TOCSY' . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 7010 1 3 DQF-COSY . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 7010 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 7010 _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 . . . . . 7010 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 7010 _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 '2D NOESY' 1 $sample_1 . 7010 1 2 '2D TOCSY' 1 $sample_1 . 7010 1 3 DQF-COSY 1 $sample_1 . 7010 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 ASN HA H 1 4.388 0.000 . 1 . . . . . . . . . 7010 1 2 . 1 1 1 1 ASN HB2 H 1 2.962 0.006 . 1 . . . . . . . . . 7010 1 3 . 1 1 1 1 ASN HB3 H 1 2.962 0.006 . 1 . . . . . . . . . 7010 1 4 . 1 1 1 1 ASN HD21 H 1 7.705 0.001 . 1 . . . . . . . . . 7010 1 5 . 1 1 1 1 ASN HD22 H 1 7.045 0.004 . 1 . . . . . . . . . 7010 1 6 . 1 1 2 2 ILE H H 1 8.615 0.000 . 1 . . . . . . . . . 7010 1 7 . 1 1 2 2 ILE HA H 1 4.265 0.002 . 1 . . . . . . . . . 7010 1 8 . 1 1 2 2 ILE HB H 1 1.876 0.000 . 1 . . . . . . . . . 7010 1 9 . 1 1 2 2 ILE HD11 H 1 0.922 0.000 . 1 . . . . . . . . . 7010 1 10 . 1 1 2 2 ILE HD12 H 1 0.922 0.000 . 1 . . . . . . . . . 7010 1 11 . 1 1 2 2 ILE HD13 H 1 0.922 0.000 . 1 . . . . . . . . . 7010 1 12 . 1 1 3 3 SER H H 1 8.461 0.000 . 1 . . . . . . . . . 7010 1 13 . 1 1 3 3 SER HA H 1 4.435 0.000 . 1 . . . . . . . . . 7010 1 14 . 1 1 3 3 SER HB2 H 1 3.815 0.000 . 2 . . . . . . . . . 7010 1 15 . 1 1 3 3 SER HB3 H 1 3.898 0.000 . 2 . . . . . . . . . 7010 1 16 . 1 1 4 4 GLN H H 1 8.468 0.000 . 1 . . . . . . . . . 7010 1 17 . 1 1 4 4 GLN HA H 1 4.215 0.003 . 1 . . . . . . . . . 7010 1 18 . 1 1 4 4 GLN HB2 H 1 1.848 0.003 . 2 . . . . . . . . . 7010 1 19 . 1 1 4 4 GLN HB3 H 1 1.941 0.003 . 2 . . . . . . . . . 7010 1 20 . 1 1 4 4 GLN HG2 H 1 2.234 0.003 . 1 . . . . . . . . . 7010 1 21 . 1 1 4 4 GLN HG3 H 1 2.234 0.003 . 1 . . . . . . . . . 7010 1 22 . 1 1 4 4 GLN HE21 H 1 7.482 0.002 . 1 . . . . . . . . . 7010 1 23 . 1 1 4 4 GLN HE22 H 1 6.860 0.000 . 1 . . . . . . . . . 7010 1 24 . 1 1 5 5 HIS H H 1 8.363 0.000 . 1 . . . . . . . . . 7010 1 25 . 1 1 5 5 HIS HA H 1 4.854 0.000 . 1 . . . . . . . . . 7010 1 26 . 1 1 5 5 HIS HB2 H 1 2.999 0.003 . 1 . . . . . . . . . 7010 1 27 . 1 1 5 5 HIS HB3 H 1 2.999 0.003 . 1 . . . . . . . . . 7010 1 28 . 1 1 5 5 HIS HD2 H 1 7.306 0.001 . 1 . . . . . . . . . 7010 1 29 . 1 1 5 5 HIS HE1 H 1 8.522 0.000 . 1 . . . . . . . . . 7010 1 30 . 1 1 6 6 GLN H H 1 7.975 0.004 . 1 . . . . . . . . . 7010 1 31 . 1 1 6 6 GLN HA H 1 4.419 0.003 . 1 . . . . . . . . . 7010 1 32 . 1 1 6 6 GLN HB2 H 1 2.004 0.000 . 1 . . . . . . . . . 7010 1 33 . 1 1 6 6 GLN HB3 H 1 2.067 0.006 . 1 . . . . . . . . . 7010 1 34 . 1 1 6 6 GLN HG2 H 1 2.385 0.003 . 1 . . . . . . . . . 7010 1 35 . 1 1 6 6 GLN HG3 H 1 2.385 0.003 . 1 . . . . . . . . . 7010 1 36 . 1 1 6 6 GLN HE21 H 1 7.580 0.001 . 1 . . . . . . . . . 7010 1 37 . 1 1 6 6 GLN HE22 H 1 6.913 0.001 . 1 . . . . . . . . . 7010 1 38 . 1 1 7 7 CYS H H 1 8.907 0.004 . 1 . . . . . . . . . 7010 1 39 . 1 1 7 7 CYS HA H 1 4.271 0.004 . 1 . . . . . . . . . 7010 1 40 . 1 1 7 7 CYS HB2 H 1 3.126 0.003 . 1 . . . . . . . . . 7010 1 41 . 1 1 7 7 CYS HB3 H 1 3.317 0.002 . 1 . . . . . . . . . 7010 1 42 . 1 1 8 8 VAL H H 1 10.307 0.002 . 1 . . . . . . . . . 7010 1 43 . 1 1 8 8 VAL HA H 1 4.274 0.000 . 1 . . . . . . . . . 7010 1 44 . 1 1 8 8 VAL HB H 1 2.153 0.002 . 1 . . . . . . . . . 7010 1 45 . 1 1 8 8 VAL HG11 H 1 0.879 0.004 . 1 . . . . . . . . . 7010 1 46 . 1 1 8 8 VAL HG12 H 1 0.879 0.004 . 1 . . . . . . . . . 7010 1 47 . 1 1 8 8 VAL HG13 H 1 0.879 0.004 . 1 . . . . . . . . . 7010 1 48 . 1 1 8 8 VAL HG21 H 1 0.879 0.004 . 1 . . . . . . . . . 7010 1 49 . 1 1 8 8 VAL HG22 H 1 0.879 0.004 . 1 . . . . . . . . . 7010 1 50 . 1 1 8 8 VAL HG23 H 1 0.879 0.004 . 1 . . . . . . . . . 7010 1 51 . 1 1 9 9 LYS H H 1 9.332 0.002 . 1 . . . . . . . . . 7010 1 52 . 1 1 9 9 LYS HA H 1 4.463 0.002 . 1 . . . . . . . . . 7010 1 53 . 1 1 9 9 LYS HB2 H 1 1.819 0.010 . 1 . . . . . . . . . 7010 1 54 . 1 1 9 9 LYS HB3 H 1 1.819 0.010 . 1 . . . . . . . . . 7010 1 55 . 1 1 9 9 LYS HG2 H 1 1.397 0.008 . 2 . . . . . . . . . 7010 1 56 . 1 1 9 9 LYS HG3 H 1 1.437 0.009 . 2 . . . . . . . . . 7010 1 57 . 1 1 9 9 LYS HD2 H 1 1.680 0.003 . 1 . . . . . . . . . 7010 1 58 . 1 1 9 9 LYS HD3 H 1 1.680 0.003 . 1 . . . . . . . . . 7010 1 59 . 1 1 9 9 LYS HE2 H 1 2.988 0.002 . 1 . . . . . . . . . 7010 1 60 . 1 1 9 9 LYS HE3 H 1 2.988 0.002 . 1 . . . . . . . . . 7010 1 61 . 1 1 10 10 LYS H H 1 8.554 0.005 . 1 . . . . . . . . . 7010 1 62 . 1 1 10 10 LYS HA H 1 4.125 0.004 . 1 . . . . . . . . . 7010 1 63 . 1 1 10 10 LYS HB2 H 1 1.822 0.009 . 1 . . . . . . . . . 7010 1 64 . 1 1 10 10 LYS HB3 H 1 1.822 0.009 . 1 . . . . . . . . . 7010 1 65 . 1 1 10 10 LYS HG2 H 1 1.295 0.004 . 1 . . . . . . . . . 7010 1 66 . 1 1 10 10 LYS HG3 H 1 1.295 0.004 . 1 . . . . . . . . . 7010 1 67 . 1 1 10 10 LYS HD2 H 1 1.589 0.002 . 2 . . . . . . . . . 7010 1 68 . 1 1 10 10 LYS HD3 H 1 1.680 0.007 . 2 . . . . . . . . . 7010 1 69 . 1 1 10 10 LYS HE2 H 1 3.056 0.001 . 1 . . . . . . . . . 7010 1 70 . 1 1 10 10 LYS HE3 H 1 3.056 0.001 . 1 . . . . . . . . . 7010 1 71 . 1 1 11 11 GLN H H 1 8.396 0.001 . 1 . . . . . . . . . 7010 1 72 . 1 1 11 11 GLN HA H 1 4.469 0.002 . 1 . . . . . . . . . 7010 1 73 . 1 1 11 11 GLN HB2 H 1 1.908 0.005 . 1 . . . . . . . . . 7010 1 74 . 1 1 11 11 GLN HB3 H 1 2.059 0.003 . 1 . . . . . . . . . 7010 1 75 . 1 1 11 11 GLN HG2 H 1 2.301 0.002 . 1 . . . . . . . . . 7010 1 76 . 1 1 11 11 GLN HG3 H 1 2.301 0.002 . 1 . . . . . . . . . 7010 1 77 . 1 1 11 11 GLN HE21 H 1 7.449 0.001 . 1 . . . . . . . . . 7010 1 78 . 1 1 11 11 GLN HE22 H 1 6.819 0.000 . 1 . . . . . . . . . 7010 1 79 . 1 1 12 12 CYS H H 1 8.561 0.002 . 1 . . . . . . . . . 7010 1 80 . 1 1 12 12 CYS HA H 1 5.150 0.003 . 1 . . . . . . . . . 7010 1 81 . 1 1 12 12 CYS HB2 H 1 2.374 0.005 . 1 . . . . . . . . . 7010 1 82 . 1 1 12 12 CYS HB3 H 1 3.462 0.002 . 1 . . . . . . . . . 7010 1 83 . 1 1 13 13 PRO HA H 1 4.564 0.007 . 1 . . . . . . . . . 7010 1 84 . 1 1 13 13 PRO HB2 H 1 2.033 0.000 . 1 . . . . . . . . . 7010 1 85 . 1 1 13 13 PRO HB3 H 1 2.408 0.000 . 1 . . . . . . . . . 7010 1 86 . 1 1 13 13 PRO HG2 H 1 1.790 0.003 . 2 . . . . . . . . . 7010 1 87 . 1 1 13 13 PRO HG3 H 1 2.068 0.002 . 2 . . . . . . . . . 7010 1 88 . 1 1 13 13 PRO HD2 H 1 3.516 0.006 . 1 . . . . . . . . . 7010 1 89 . 1 1 13 13 PRO HD3 H 1 3.822 0.003 . 1 . . . . . . . . . 7010 1 90 . 1 1 14 14 GLN H H 1 8.467 0.003 . 1 . . . . . . . . . 7010 1 91 . 1 1 14 14 GLN HA H 1 4.020 0.004 . 1 . . . . . . . . . 7010 1 92 . 1 1 14 14 GLN HB2 H 1 1.939 0.003 . 1 . . . . . . . . . 7010 1 93 . 1 1 14 14 GLN HB3 H 1 1.989 0.005 . 1 . . . . . . . . . 7010 1 94 . 1 1 14 14 GLN HG2 H 1 2.417 0.004 . 1 . . . . . . . . . 7010 1 95 . 1 1 14 14 GLN HG3 H 1 2.417 0.004 . 1 . . . . . . . . . 7010 1 96 . 1 1 14 14 GLN HE21 H 1 7.241 0.000 . 1 . . . . . . . . . 7010 1 97 . 1 1 14 14 GLN HE22 H 1 6.936 0.001 . 1 . . . . . . . . . 7010 1 98 . 1 1 15 15 ASN H H 1 8.886 0.002 . 1 . . . . . . . . . 7010 1 99 . 1 1 15 15 ASN HA H 1 3.889 0.004 . 1 . . . . . . . . . 7010 1 100 . 1 1 15 15 ASN HB2 H 1 1.493 0.005 . 1 . . . . . . . . . 7010 1 101 . 1 1 15 15 ASN HB3 H 1 2.646 0.004 . 1 . . . . . . . . . 7010 1 102 . 1 1 15 15 ASN HD21 H 1 7.243 0.002 . 1 . . . . . . . . . 7010 1 103 . 1 1 15 15 ASN HD22 H 1 6.934 0.004 . 1 . . . . . . . . . 7010 1 104 . 1 1 16 16 SER H H 1 7.629 0.002 . 1 . . . . . . . . . 7010 1 105 . 1 1 16 16 SER HA H 1 4.967 0.003 . 1 . . . . . . . . . 7010 1 106 . 1 1 16 16 SER HB2 H 1 3.515 0.003 . 2 . . . . . . . . . 7010 1 107 . 1 1 16 16 SER HB3 H 1 3.754 0.003 . 2 . . . . . . . . . 7010 1 108 . 1 1 17 17 GLY H H 1 8.778 0.002 . 1 . . . . . . . . . 7010 1 109 . 1 1 17 17 GLY HA2 H 1 3.697 0.004 . 1 . . . . . . . . . 7010 1 110 . 1 1 17 17 GLY HA3 H 1 4.524 0.005 . 1 . . . . . . . . . 7010 1 111 . 1 1 18 18 CYS H H 1 8.569 0.002 . 1 . . . . . . . . . 7010 1 112 . 1 1 18 18 CYS HA H 1 5.255 0.003 . 1 . . . . . . . . . 7010 1 113 . 1 1 18 18 CYS HB2 H 1 2.965 0.003 . 1 . . . . . . . . . 7010 1 114 . 1 1 18 18 CYS HB3 H 1 3.032 0.004 . 1 . . . . . . . . . 7010 1 115 . 1 1 19 19 PHE H H 1 9.471 0.002 . 1 . . . . . . . . . 7010 1 116 . 1 1 19 19 PHE HB2 H 1 2.907 0.005 . 1 . . . . . . . . . 7010 1 117 . 1 1 19 19 PHE HB3 H 1 2.907 0.005 . 1 . . . . . . . . . 7010 1 118 . 1 1 19 19 PHE HD1 H 1 6.913 0.004 . 1 . . . . . . . . . 7010 1 119 . 1 1 19 19 PHE HD2 H 1 6.913 0.004 . 1 . . . . . . . . . 7010 1 120 . 1 1 19 19 PHE HE1 H 1 6.944 0.003 . 1 . . . . . . . . . 7010 1 121 . 1 1 19 19 PHE HE2 H 1 6.944 0.003 . 1 . . . . . . . . . 7010 1 122 . 1 1 20 20 ARG H H 1 8.221 0.001 . 1 . . . . . . . . . 7010 1 123 . 1 1 20 20 ARG HA H 1 4.903 0.003 . 1 . . . . . . . . . 7010 1 124 . 1 1 20 20 ARG HB2 H 1 1.283 0.006 . 2 . . . . . . . . . 7010 1 125 . 1 1 20 20 ARG HB3 H 1 1.496 0.004 . 2 . . . . . . . . . 7010 1 126 . 1 1 20 20 ARG HG2 H 1 1.482 0.006 . 2 . . . . . . . . . 7010 1 127 . 1 1 20 20 ARG HG3 H 1 1.585 0.003 . 2 . . . . . . . . . 7010 1 128 . 1 1 20 20 ARG HD2 H 1 3.065 0.000 . 2 . . . . . . . . . 7010 1 129 . 1 1 20 20 ARG HD3 H 1 3.318 0.002 . 2 . . . . . . . . . 7010 1 130 . 1 1 20 20 ARG HE H 1 7.318 0.001 . 1 . . . . . . . . . 7010 1 131 . 1 1 21 21 HIS H H 1 9.127 0.001 . 1 . . . . . . . . . 7010 1 132 . 1 1 21 21 HIS HB2 H 1 3.506 0.004 . 1 . . . . . . . . . 7010 1 133 . 1 1 21 21 HIS HB3 H 1 3.506 0.004 . 1 . . . . . . . . . 7010 1 134 . 1 1 21 21 HIS HD2 H 1 7.078 0.002 . 1 . . . . . . . . . 7010 1 135 . 1 1 21 21 HIS HE1 H 1 8.483 0.001 . 1 . . . . . . . . . 7010 1 136 . 1 1 22 22 LEU H H 1 8.889 0.001 . 1 . . . . . . . . . 7010 1 137 . 1 1 22 22 LEU HA H 1 4.141 0.003 . 1 . . . . . . . . . 7010 1 138 . 1 1 22 22 LEU HB2 H 1 1.679 0.000 . 2 . . . . . . . . . 7010 1 139 . 1 1 22 22 LEU HB3 H 1 1.825 0.003 . 2 . . . . . . . . . 7010 1 140 . 1 1 22 22 LEU HG H 1 1.743 0.002 . 1 . . . . . . . . . 7010 1 141 . 1 1 22 22 LEU HD11 H 1 0.890 0.009 . 1 . . . . . . . . . 7010 1 142 . 1 1 22 22 LEU HD12 H 1 0.890 0.009 . 1 . . . . . . . . . 7010 1 143 . 1 1 22 22 LEU HD13 H 1 0.890 0.009 . 1 . . . . . . . . . 7010 1 144 . 1 1 22 22 LEU HD21 H 1 0.989 0.000 . 1 . . . . . . . . . 7010 1 145 . 1 1 22 22 LEU HD22 H 1 0.989 0.000 . 1 . . . . . . . . . 7010 1 146 . 1 1 22 22 LEU HD23 H 1 0.989 0.000 . 1 . . . . . . . . . 7010 1 147 . 1 1 23 23 ASP H H 1 7.950 0.002 . 1 . . . . . . . . . 7010 1 148 . 1 1 23 23 ASP HA H 1 4.551 0.002 . 1 . . . . . . . . . 7010 1 149 . 1 1 23 23 ASP HB2 H 1 2.592 0.001 . 2 . . . . . . . . . 7010 1 150 . 1 1 23 23 ASP HB3 H 1 3.060 0.004 . 2 . . . . . . . . . 7010 1 151 . 1 1 24 24 GLU H H 1 8.017 0.002 . 1 . . . . . . . . . 7010 1 152 . 1 1 24 24 GLU HA H 1 3.829 0.002 . 1 . . . . . . . . . 7010 1 153 . 1 1 24 24 GLU HB2 H 1 2.181 0.000 . 2 . . . . . . . . . 7010 1 154 . 1 1 24 24 GLU HB3 H 1 2.494 0.001 . 2 . . . . . . . . . 7010 1 155 . 1 1 24 24 GLU HG2 H 1 2.256 0.000 . 2 . . . . . . . . . 7010 1 156 . 1 1 24 24 GLU HG3 H 1 2.280 0.000 . 2 . . . . . . . . . 7010 1 157 . 1 1 25 25 ARG H H 1 7.994 0.004 . 1 . . . . . . . . . 7010 1 158 . 1 1 25 25 ARG HA H 1 4.248 0.002 . 1 . . . . . . . . . 7010 1 159 . 1 1 25 25 ARG HB2 H 1 1.744 0.003 . 1 . . . . . . . . . 7010 1 160 . 1 1 25 25 ARG HB3 H 1 1.848 0.001 . 1 . . . . . . . . . 7010 1 161 . 1 1 25 25 ARG HG2 H 1 1.514 0.004 . 2 . . . . . . . . . 7010 1 162 . 1 1 25 25 ARG HG3 H 1 1.600 0.005 . 2 . . . . . . . . . 7010 1 163 . 1 1 25 25 ARG HD2 H 1 3.179 0.004 . 1 . . . . . . . . . 7010 1 164 . 1 1 25 25 ARG HD3 H 1 3.179 0.004 . 1 . . . . . . . . . 7010 1 165 . 1 1 25 25 ARG HE H 1 7.762 0.001 . 1 . . . . . . . . . 7010 1 166 . 1 1 26 26 GLU H H 1 8.615 0.003 . 1 . . . . . . . . . 7010 1 167 . 1 1 26 26 GLU HA H 1 5.107 0.004 . 1 . . . . . . . . . 7010 1 168 . 1 1 26 26 GLU HB2 H 1 1.908 0.004 . 1 . . . . . . . . . 7010 1 169 . 1 1 26 26 GLU HB3 H 1 1.908 0.004 . 1 . . . . . . . . . 7010 1 170 . 1 1 26 26 GLU HG2 H 1 2.107 0.009 . 2 . . . . . . . . . 7010 1 171 . 1 1 26 26 GLU HG3 H 1 2.586 0.003 . 2 . . . . . . . . . 7010 1 172 . 1 1 27 27 GLU H H 1 8.920 0.003 . 1 . . . . . . . . . 7010 1 173 . 1 1 27 27 GLU HA H 1 4.720 0.000 . 1 . . . . . . . . . 7010 1 174 . 1 1 27 27 GLU HB2 H 1 1.994 0.002 . 2 . . . . . . . . . 7010 1 175 . 1 1 27 27 GLU HB3 H 1 2.142 0.001 . 2 . . . . . . . . . 7010 1 176 . 1 1 27 27 GLU HG2 H 1 2.269 0.008 . 1 . . . . . . . . . 7010 1 177 . 1 1 27 27 GLU HG3 H 1 2.269 0.008 . 1 . . . . . . . . . 7010 1 178 . 1 1 28 28 CYS H H 1 8.976 0.001 . 1 . . . . . . . . . 7010 1 179 . 1 1 28 28 CYS HA H 1 5.396 0.001 . 1 . . . . . . . . . 7010 1 180 . 1 1 28 28 CYS HB2 H 1 2.813 0.002 . 1 . . . . . . . . . 7010 1 181 . 1 1 28 28 CYS HB3 H 1 3.042 0.003 . 1 . . . . . . . . . 7010 1 182 . 1 1 29 29 LYS H H 1 8.858 0.002 . 1 . . . . . . . . . 7010 1 183 . 1 1 29 29 LYS HB2 H 1 1.680 0.002 . 2 . . . . . . . . . 7010 1 184 . 1 1 29 29 LYS HB3 H 1 1.773 0.002 . 2 . . . . . . . . . 7010 1 185 . 1 1 29 29 LYS HG2 H 1 1.393 0.004 . 1 . . . . . . . . . 7010 1 186 . 1 1 29 29 LYS HG3 H 1 1.393 0.004 . 1 . . . . . . . . . 7010 1 187 . 1 1 29 29 LYS HD2 H 1 1.499 0.003 . 1 . . . . . . . . . 7010 1 188 . 1 1 29 29 LYS HD3 H 1 1.499 0.003 . 1 . . . . . . . . . 7010 1 189 . 1 1 29 29 LYS HE2 H 1 2.774 0.003 . 1 . . . . . . . . . 7010 1 190 . 1 1 29 29 LYS HE3 H 1 2.774 0.003 . 1 . . . . . . . . . 7010 1 191 . 1 1 29 29 LYS HZ1 H 1 6.911 0.000 . 1 . . . . . . . . . 7010 1 192 . 1 1 29 29 LYS HZ2 H 1 6.911 0.000 . 1 . . . . . . . . . 7010 1 193 . 1 1 29 29 LYS HZ3 H 1 6.911 0.000 . 1 . . . . . . . . . 7010 1 194 . 1 1 30 30 CYS H H 1 9.078 0.001 . 1 . . . . . . . . . 7010 1 195 . 1 1 30 30 CYS HB2 H 1 2.661 0.005 . 1 . . . . . . . . . 7010 1 196 . 1 1 30 30 CYS HB3 H 1 3.047 0.000 . 1 . . . . . . . . . 7010 1 197 . 1 1 31 31 LEU H H 1 8.091 0.001 . 1 . . . . . . . . . 7010 1 198 . 1 1 31 31 LEU HA H 1 4.257 0.003 . 1 . . . . . . . . . 7010 1 199 . 1 1 31 31 LEU HB2 H 1 1.492 0.000 . 1 . . . . . . . . . 7010 1 200 . 1 1 31 31 LEU HB3 H 1 1.671 0.000 . 1 . . . . . . . . . 7010 1 201 . 1 1 31 31 LEU HG H 1 1.234 0.003 . 1 . . . . . . . . . 7010 1 202 . 1 1 31 31 LEU HD11 H 1 0.723 0.003 . 1 . . . . . . . . . 7010 1 203 . 1 1 31 31 LEU HD12 H 1 0.723 0.003 . 1 . . . . . . . . . 7010 1 204 . 1 1 31 31 LEU HD13 H 1 0.723 0.003 . 1 . . . . . . . . . 7010 1 205 . 1 1 31 31 LEU HD21 H 1 0.832 0.005 . 1 . . . . . . . . . 7010 1 206 . 1 1 31 31 LEU HD22 H 1 0.832 0.005 . 1 . . . . . . . . . 7010 1 207 . 1 1 31 31 LEU HD23 H 1 0.832 0.005 . 1 . . . . . . . . . 7010 1 208 . 1 1 32 32 LEU H H 1 7.945 0.002 . 1 . . . . . . . . . 7010 1 209 . 1 1 32 32 LEU HA H 1 4.112 0.004 . 1 . . . . . . . . . 7010 1 210 . 1 1 32 32 LEU HB2 H 1 1.597 0.005 . 2 . . . . . . . . . 7010 1 211 . 1 1 32 32 LEU HB3 H 1 1.652 0.004 . 2 . . . . . . . . . 7010 1 212 . 1 1 32 32 LEU HG H 1 1.652 0.009 . 1 . . . . . . . . . 7010 1 213 . 1 1 32 32 LEU HD11 H 1 0.956 0.007 . 1 . . . . . . . . . 7010 1 214 . 1 1 32 32 LEU HD12 H 1 0.956 0.007 . 1 . . . . . . . . . 7010 1 215 . 1 1 32 32 LEU HD13 H 1 0.956 0.007 . 1 . . . . . . . . . 7010 1 216 . 1 1 32 32 LEU HD21 H 1 0.956 0.007 . 1 . . . . . . . . . 7010 1 217 . 1 1 32 32 LEU HD22 H 1 0.956 0.007 . 1 . . . . . . . . . 7010 1 218 . 1 1 32 32 LEU HD23 H 1 0.956 0.007 . 1 . . . . . . . . . 7010 1 219 . 1 1 33 33 ASN H H 1 8.699 0.002 . 1 . . . . . . . . . 7010 1 220 . 1 1 33 33 ASN HA H 1 4.386 0.003 . 1 . . . . . . . . . 7010 1 221 . 1 1 33 33 ASN HB2 H 1 2.862 0.002 . 1 . . . . . . . . . 7010 1 222 . 1 1 33 33 ASN HB3 H 1 3.074 0.005 . 1 . . . . . . . . . 7010 1 223 . 1 1 33 33 ASN HD21 H 1 7.530 0.003 . 1 . . . . . . . . . 7010 1 224 . 1 1 33 33 ASN HD22 H 1 6.916 0.001 . 1 . . . . . . . . . 7010 1 225 . 1 1 34 34 TYR H H 1 8.386 0.003 . 1 . . . . . . . . . 7010 1 226 . 1 1 34 34 TYR HA H 1 4.867 0.002 . 1 . . . . . . . . . 7010 1 227 . 1 1 34 34 TYR HB2 H 1 2.556 0.004 . 1 . . . . . . . . . 7010 1 228 . 1 1 34 34 TYR HB3 H 1 3.207 0.005 . 1 . . . . . . . . . 7010 1 229 . 1 1 34 34 TYR HD1 H 1 6.774 0.002 . 1 . . . . . . . . . 7010 1 230 . 1 1 34 34 TYR HD2 H 1 6.774 0.002 . 1 . . . . . . . . . 7010 1 231 . 1 1 34 34 TYR HE1 H 1 6.720 0.002 . 1 . . . . . . . . . 7010 1 232 . 1 1 34 34 TYR HE2 H 1 6.720 0.002 . 1 . . . . . . . . . 7010 1 233 . 1 1 35 35 LYS H H 1 9.489 0.005 . 1 . . . . . . . . . 7010 1 234 . 1 1 35 35 LYS HB2 H 1 1.770 0.004 . 1 . . . . . . . . . 7010 1 235 . 1 1 35 35 LYS HB3 H 1 1.770 0.004 . 1 . . . . . . . . . 7010 1 236 . 1 1 35 35 LYS HG2 H 1 1.327 0.004 . 1 . . . . . . . . . 7010 1 237 . 1 1 35 35 LYS HG3 H 1 1.327 0.004 . 1 . . . . . . . . . 7010 1 238 . 1 1 35 35 LYS HD2 H 1 1.607 0.005 . 2 . . . . . . . . . 7010 1 239 . 1 1 35 35 LYS HD3 H 1 1.654 0.001 . 2 . . . . . . . . . 7010 1 240 . 1 1 35 35 LYS HE2 H 1 2.947 0.000 . 1 . . . . . . . . . 7010 1 241 . 1 1 35 35 LYS HE3 H 1 2.947 0.000 . 1 . . . . . . . . . 7010 1 242 . 1 1 36 36 GLN H H 1 8.771 0.001 . 1 . . . . . . . . . 7010 1 243 . 1 1 36 36 GLN HA H 1 4.725 0.000 . 1 . . . . . . . . . 7010 1 244 . 1 1 36 36 GLN HB2 H 1 2.077 0.000 . 1 . . . . . . . . . 7010 1 245 . 1 1 36 36 GLN HB3 H 1 2.077 0.000 . 1 . . . . . . . . . 7010 1 246 . 1 1 36 36 GLN HG2 H 1 2.328 0.003 . 1 . . . . . . . . . 7010 1 247 . 1 1 36 36 GLN HG3 H 1 2.388 0.007 . 1 . . . . . . . . . 7010 1 248 . 1 1 36 36 GLN HE21 H 1 7.540 0.004 . 1 . . . . . . . . . 7010 1 249 . 1 1 36 36 GLN HE22 H 1 6.678 0.001 . 1 . . . . . . . . . 7010 1 250 . 1 1 37 37 GLU H H 1 8.921 0.002 . 1 . . . . . . . . . 7010 1 251 . 1 1 37 37 GLU HA H 1 4.579 0.001 . 1 . . . . . . . . . 7010 1 252 . 1 1 37 37 GLU HB2 H 1 1.802 0.003 . 2 . . . . . . . . . 7010 1 253 . 1 1 37 37 GLU HB3 H 1 1.994 0.002 . 2 . . . . . . . . . 7010 1 254 . 1 1 37 37 GLU HG2 H 1 2.181 0.000 . 1 . . . . . . . . . 7010 1 255 . 1 1 37 37 GLU HG3 H 1 2.181 0.000 . 1 . . . . . . . . . 7010 1 256 . 1 1 38 38 GLY H H 1 9.133 0.003 . 1 . . . . . . . . . 7010 1 257 . 1 1 38 38 GLY HA2 H 1 3.712 0.002 . 1 . . . . . . . . . 7010 1 258 . 1 1 38 38 GLY HA3 H 1 4.060 0.005 . 1 . . . . . . . . . 7010 1 259 . 1 1 39 39 ASP H H 1 8.792 0.002 . 1 . . . . . . . . . 7010 1 260 . 1 1 39 39 ASP HA H 1 4.694 0.001 . 1 . . . . . . . . . 7010 1 261 . 1 1 39 39 ASP HB2 H 1 2.779 0.001 . 1 . . . . . . . . . 7010 1 262 . 1 1 39 39 ASP HB3 H 1 2.779 0.001 . 1 . . . . . . . . . 7010 1 263 . 1 1 40 40 LYS H H 1 7.869 0.001 . 1 . . . . . . . . . 7010 1 264 . 1 1 40 40 LYS HA H 1 4.696 0.000 . 1 . . . . . . . . . 7010 1 265 . 1 1 40 40 LYS HB2 H 1 1.844 0.000 . 2 . . . . . . . . . 7010 1 266 . 1 1 40 40 LYS HB3 H 1 1.885 0.002 . 2 . . . . . . . . . 7010 1 267 . 1 1 40 40 LYS HG2 H 1 1.504 0.004 . 1 . . . . . . . . . 7010 1 268 . 1 1 40 40 LYS HG3 H 1 1.504 0.004 . 1 . . . . . . . . . 7010 1 269 . 1 1 40 40 LYS HD2 H 1 1.693 0.000 . 1 . . . . . . . . . 7010 1 270 . 1 1 40 40 LYS HD3 H 1 1.693 0.000 . 1 . . . . . . . . . 7010 1 271 . 1 1 40 40 LYS HE2 H 1 3.033 0.000 . 1 . . . . . . . . . 7010 1 272 . 1 1 40 40 LYS HE3 H 1 3.033 0.000 . 1 . . . . . . . . . 7010 1 273 . 1 1 41 41 CYS H H 1 8.825 0.002 . 1 . . . . . . . . . 7010 1 274 . 1 1 41 41 CYS HA H 1 5.336 0.003 . 1 . . . . . . . . . 7010 1 275 . 1 1 41 41 CYS HB2 H 1 2.649 0.004 . 1 . . . . . . . . . 7010 1 276 . 1 1 41 41 CYS HB3 H 1 2.881 0.005 . 1 . . . . . . . . . 7010 1 277 . 1 1 42 42 VAL H H 1 9.462 0.003 . 1 . . . . . . . . . 7010 1 278 . 1 1 42 42 VAL HA H 1 4.722 0.000 . 1 . . . . . . . . . 7010 1 279 . 1 1 42 42 VAL HB H 1 2.213 0.003 . 1 . . . . . . . . . 7010 1 280 . 1 1 42 42 VAL HG11 H 1 0.918 0.003 . 2 . . . . . . . . . 7010 1 281 . 1 1 42 42 VAL HG12 H 1 0.918 0.003 . 2 . . . . . . . . . 7010 1 282 . 1 1 42 42 VAL HG13 H 1 0.918 0.003 . 2 . . . . . . . . . 7010 1 283 . 1 1 42 42 VAL HG21 H 1 0.997 0.003 . 2 . . . . . . . . . 7010 1 284 . 1 1 42 42 VAL HG22 H 1 0.997 0.003 . 2 . . . . . . . . . 7010 1 285 . 1 1 42 42 VAL HG23 H 1 0.997 0.003 . 2 . . . . . . . . . 7010 1 286 . 1 1 43 43 GLU H H 1 9.033 0.001 . 1 . . . . . . . . . 7010 1 287 . 1 1 43 43 GLU HA H 1 3.548 0.001 . 1 . . . . . . . . . 7010 1 288 . 1 1 43 43 GLU HB2 H 1 1.804 0.000 . 1 . . . . . . . . . 7010 1 289 . 1 1 43 43 GLU HB3 H 1 1.804 0.000 . 1 . . . . . . . . . 7010 1 290 . 1 1 43 43 GLU HG2 H 1 2.071 0.000 . 2 . . . . . . . . . 7010 1 291 . 1 1 43 43 GLU HG3 H 1 2.169 0.002 . 2 . . . . . . . . . 7010 1 292 . 1 1 44 44 ASN H H 1 8.285 0.002 . 1 . . . . . . . . . 7010 1 293 . 1 1 44 44 ASN HA H 1 4.865 0.002 . 1 . . . . . . . . . 7010 1 294 . 1 1 44 44 ASN HB2 H 1 2.351 0.005 . 2 . . . . . . . . . 7010 1 295 . 1 1 44 44 ASN HB3 H 1 2.706 0.005 . 2 . . . . . . . . . 7010 1 296 . 1 1 44 44 ASN HD21 H 1 7.561 0.001 . 1 . . . . . . . . . 7010 1 297 . 1 1 44 44 ASN HD22 H 1 6.876 0.001 . 1 . . . . . . . . . 7010 1 298 . 1 1 45 45 PRO HA H 1 4.364 0.003 . 1 . . . . . . . . . 7010 1 299 . 1 1 45 45 PRO HB2 H 1 1.906 0.009 . 1 . . . . . . . . . 7010 1 300 . 1 1 45 45 PRO HB3 H 1 2.223 0.000 . 1 . . . . . . . . . 7010 1 301 . 1 1 45 45 PRO HG2 H 1 1.963 0.006 . 1 . . . . . . . . . 7010 1 302 . 1 1 45 45 PRO HG3 H 1 1.963 0.006 . 1 . . . . . . . . . 7010 1 303 . 1 1 45 45 PRO HD2 H 1 3.721 0.002 . 1 . . . . . . . . . 7010 1 304 . 1 1 45 45 PRO HD3 H 1 3.721 0.002 . 1 . . . . . . . . . 7010 1 305 . 1 1 46 46 ASN H H 1 8.329 0.000 . 1 . . . . . . . . . 7010 1 306 . 1 1 46 46 ASN HA H 1 4.970 0.004 . 1 . . . . . . . . . 7010 1 307 . 1 1 46 46 ASN HB2 H 1 2.663 0.000 . 2 . . . . . . . . . 7010 1 308 . 1 1 46 46 ASN HB3 H 1 2.798 0.000 . 2 . . . . . . . . . 7010 1 309 . 1 1 46 46 ASN HD21 H 1 7.630 0.000 . 1 . . . . . . . . . 7010 1 310 . 1 1 46 46 ASN HD22 H 1 6.907 0.000 . 1 . . . . . . . . . 7010 1 311 . 1 1 47 47 PRO HA H 1 4.438 0.002 . 1 . . . . . . . . . 7010 1 312 . 1 1 47 47 PRO HB2 H 1 1.997 0.000 . 1 . . . . . . . . . 7010 1 313 . 1 1 47 47 PRO HB3 H 1 2.276 0.003 . 1 . . . . . . . . . 7010 1 314 . 1 1 47 47 PRO HG2 H 1 2.017 0.004 . 1 . . . . . . . . . 7010 1 315 . 1 1 47 47 PRO HG3 H 1 2.017 0.004 . 1 . . . . . . . . . 7010 1 316 . 1 1 47 47 PRO HD2 H 1 3.747 0.004 . 1 . . . . . . . . . 7010 1 317 . 1 1 47 47 PRO HD3 H 1 3.747 0.004 . 1 . . . . . . . . . 7010 1 318 . 1 1 48 48 THR H H 1 8.123 0.001 . 1 . . . . . . . . . 7010 1 319 . 1 1 48 48 THR HA H 1 4.306 0.002 . 1 . . . . . . . . . 7010 1 320 . 1 1 48 48 THR HB H 1 4.272 0.000 . 1 . . . . . . . . . 7010 1 321 . 1 1 48 48 THR HG21 H 1 1.229 0.000 . 1 . . . . . . . . . 7010 1 322 . 1 1 48 48 THR HG22 H 1 1.229 0.000 . 1 . . . . . . . . . 7010 1 323 . 1 1 48 48 THR HG23 H 1 1.229 0.000 . 1 . . . . . . . . . 7010 1 324 . 1 1 49 49 NH2 HN1 H 1 7.423 0.002 . 2 . . . . . . . . . 7010 1 325 . 1 1 49 49 NH2 HN2 H 1 7.172 0.000 . 2 . . . . . . . . . 7010 1 stop_ save_ save_chemical_shift_set_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_2 _Assigned_chem_shift_list.Entry_ID 7010 _Assigned_chem_shift_list.ID 2 _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 '2D NOESY' 2 $sample_2 . 7010 2 2 '2D TOCSY' 2 $sample_2 . 7010 2 3 DQF-COSY 2 $sample_2 . 7010 2 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 ASN HA H 1 4.396 0.000 . 1 . . . . . . . . . 7010 2 2 . 1 1 1 1 ASN HB2 H 1 2.961 0.000 . 1 . . . . . . . . . 7010 2 3 . 1 1 1 1 ASN HB3 H 1 2.961 0.000 . 1 . . . . . . . . . 7010 2 4 . 1 1 2 2 ILE HA H 1 4.268 0.000 . 1 . . . . . . . . . 7010 2 5 . 1 1 2 2 ILE HB H 1 1.876 0.000 . 1 . . . . . . . . . 7010 2 6 . 1 1 3 3 SER HA H 1 4.433 0.000 . 1 . . . . . . . . . 7010 2 7 . 1 1 3 3 SER HB2 H 1 3.813 0.000 . 2 . . . . . . . . . 7010 2 8 . 1 1 3 3 SER HB3 H 1 3.895 0.000 . 2 . . . . . . . . . 7010 2 9 . 1 1 4 4 GLN HA H 1 4.216 0.002 . 1 . . . . . . . . . 7010 2 10 . 1 1 4 4 GLN HB2 H 1 1.843 0.001 . 2 . . . . . . . . . 7010 2 11 . 1 1 4 4 GLN HB3 H 1 1.939 0.001 . 2 . . . . . . . . . 7010 2 12 . 1 1 4 4 GLN HG2 H 1 2.239 0.003 . 1 . . . . . . . . . 7010 2 13 . 1 1 4 4 GLN HG3 H 1 2.239 0.003 . 1 . . . . . . . . . 7010 2 14 . 1 1 5 5 HIS HA H 1 4.855 0.001 . 1 . . . . . . . . . 7010 2 15 . 1 1 5 5 HIS HB2 H 1 3.014 0.004 . 1 . . . . . . . . . 7010 2 16 . 1 1 5 5 HIS HB3 H 1 3.014 0.004 . 1 . . . . . . . . . 7010 2 17 . 1 1 5 5 HIS HD2 H 1 7.324 0.001 . 1 . . . . . . . . . 7010 2 18 . 1 1 5 5 HIS HE1 H 1 8.586 0.001 . 1 . . . . . . . . . 7010 2 19 . 1 1 6 6 GLN HA H 1 4.420 0.001 . 1 . . . . . . . . . 7010 2 20 . 1 1 6 6 GLN HB2 H 1 1.995 0.000 . 1 . . . . . . . . . 7010 2 21 . 1 1 6 6 GLN HB3 H 1 2.067 0.000 . 1 . . . . . . . . . 7010 2 22 . 1 1 6 6 GLN HG2 H 1 2.378 0.000 . 1 . . . . . . . . . 7010 2 23 . 1 1 6 6 GLN HG3 H 1 2.378 0.000 . 1 . . . . . . . . . 7010 2 24 . 1 1 7 7 CYS HA H 1 4.287 0.003 . 1 . . . . . . . . . 7010 2 25 . 1 1 7 7 CYS HB2 H 1 3.114 0.000 . 1 . . . . . . . . . 7010 2 26 . 1 1 7 7 CYS HB3 H 1 3.308 0.000 . 1 . . . . . . . . . 7010 2 27 . 1 1 8 8 VAL HA H 1 4.270 0.001 . 1 . . . . . . . . . 7010 2 28 . 1 1 8 8 VAL HB H 1 2.146 0.000 . 1 . . . . . . . . . 7010 2 29 . 1 1 8 8 VAL HG11 H 1 0.880 0.000 . 1 . . . . . . . . . 7010 2 30 . 1 1 8 8 VAL HG12 H 1 0.880 0.000 . 1 . . . . . . . . . 7010 2 31 . 1 1 8 8 VAL HG13 H 1 0.880 0.000 . 1 . . . . . . . . . 7010 2 32 . 1 1 8 8 VAL HG21 H 1 0.880 0.000 . 1 . . . . . . . . . 7010 2 33 . 1 1 8 8 VAL HG22 H 1 0.880 0.000 . 1 . . . . . . . . . 7010 2 34 . 1 1 8 8 VAL HG23 H 1 0.880 0.000 . 1 . . . . . . . . . 7010 2 35 . 1 1 9 9 LYS HA H 1 4.453 0.000 . 1 . . . . . . . . . 7010 2 36 . 1 1 9 9 LYS HB2 H 1 1.819 0.001 . 1 . . . . . . . . . 7010 2 37 . 1 1 9 9 LYS HB3 H 1 1.819 0.001 . 1 . . . . . . . . . 7010 2 38 . 1 1 9 9 LYS HG2 H 1 1.390 0.004 . 2 . . . . . . . . . 7010 2 39 . 1 1 9 9 LYS HG3 H 1 1.430 0.001 . 2 . . . . . . . . . 7010 2 40 . 1 1 9 9 LYS HD2 H 1 1.679 0.003 . 1 . . . . . . . . . 7010 2 41 . 1 1 9 9 LYS HD3 H 1 1.679 0.003 . 1 . . . . . . . . . 7010 2 42 . 1 1 9 9 LYS HE2 H 1 2.982 0.000 . 1 . . . . . . . . . 7010 2 43 . 1 1 9 9 LYS HE3 H 1 2.982 0.000 . 1 . . . . . . . . . 7010 2 44 . 1 1 10 10 LYS HA H 1 4.123 0.000 . 1 . . . . . . . . . 7010 2 45 . 1 1 10 10 LYS HB2 H 1 1.834 0.000 . 1 . . . . . . . . . 7010 2 46 . 1 1 10 10 LYS HB3 H 1 1.834 0.000 . 1 . . . . . . . . . 7010 2 47 . 1 1 10 10 LYS HG2 H 1 1.295 0.000 . 1 . . . . . . . . . 7010 2 48 . 1 1 10 10 LYS HG3 H 1 1.295 0.000 . 1 . . . . . . . . . 7010 2 49 . 1 1 10 10 LYS HD2 H 1 1.590 0.000 . 2 . . . . . . . . . 7010 2 50 . 1 1 10 10 LYS HD3 H 1 1.684 0.000 . 2 . . . . . . . . . 7010 2 51 . 1 1 10 10 LYS HE2 H 1 3.044 0.000 . 1 . . . . . . . . . 7010 2 52 . 1 1 10 10 LYS HE3 H 1 3.044 0.000 . 1 . . . . . . . . . 7010 2 53 . 1 1 11 11 GLN HA H 1 4.464 0.000 . 1 . . . . . . . . . 7010 2 54 . 1 1 11 11 GLN HB2 H 1 1.907 0.000 . 1 . . . . . . . . . 7010 2 55 . 1 1 11 11 GLN HB3 H 1 2.056 0.000 . 1 . . . . . . . . . 7010 2 56 . 1 1 11 11 GLN HG2 H 1 2.296 0.000 . 1 . . . . . . . . . 7010 2 57 . 1 1 11 11 GLN HG3 H 1 2.296 0.000 . 1 . . . . . . . . . 7010 2 58 . 1 1 12 12 CYS HA H 1 5.152 0.003 . 1 . . . . . . . . . 7010 2 59 . 1 1 12 12 CYS HB2 H 1 2.373 0.007 . 1 . . . . . . . . . 7010 2 60 . 1 1 12 12 CYS HB3 H 1 3.462 0.003 . 1 . . . . . . . . . 7010 2 61 . 1 1 13 13 PRO HA H 1 4.562 0.004 . 1 . . . . . . . . . 7010 2 62 . 1 1 13 13 PRO HB2 H 1 2.034 0.000 . 1 . . . . . . . . . 7010 2 63 . 1 1 13 13 PRO HB3 H 1 2.405 0.000 . 1 . . . . . . . . . 7010 2 64 . 1 1 13 13 PRO HG2 H 1 1.790 0.002 . 2 . . . . . . . . . 7010 2 65 . 1 1 13 13 PRO HG3 H 1 2.064 0.001 . 2 . . . . . . . . . 7010 2 66 . 1 1 13 13 PRO HD2 H 1 3.516 0.004 . 1 . . . . . . . . . 7010 2 67 . 1 1 13 13 PRO HD3 H 1 3.820 0.002 . 1 . . . . . . . . . 7010 2 68 . 1 1 14 14 GLN HA H 1 4.018 0.000 . 1 . . . . . . . . . 7010 2 69 . 1 1 14 14 GLN HB2 H 1 1.942 0.000 . 1 . . . . . . . . . 7010 2 70 . 1 1 14 14 GLN HB3 H 1 1.987 0.000 . 1 . . . . . . . . . 7010 2 71 . 1 1 14 14 GLN HG2 H 1 2.417 0.000 . 1 . . . . . . . . . 7010 2 72 . 1 1 14 14 GLN HG3 H 1 2.417 0.000 . 1 . . . . . . . . . 7010 2 73 . 1 1 15 15 ASN HA H 1 3.882 0.000 . 1 . . . . . . . . . 7010 2 74 . 1 1 15 15 ASN HB2 H 1 1.483 0.000 . 1 . . . . . . . . . 7010 2 75 . 1 1 15 15 ASN HB3 H 1 2.636 0.000 . 1 . . . . . . . . . 7010 2 76 . 1 1 16 16 SER HA H 1 4.968 0.002 . 1 . . . . . . . . . 7010 2 77 . 1 1 16 16 SER HB2 H 1 3.511 0.002 . 2 . . . . . . . . . 7010 2 78 . 1 1 16 16 SER HB3 H 1 3.753 0.003 . 2 . . . . . . . . . 7010 2 79 . 1 1 17 17 GLY HA2 H 1 3.695 0.002 . 1 . . . . . . . . . 7010 2 80 . 1 1 17 17 GLY HA3 H 1 4.523 0.002 . 1 . . . . . . . . . 7010 2 81 . 1 1 18 18 CYS HA H 1 5.254 0.000 . 1 . . . . . . . . . 7010 2 82 . 1 1 18 18 CYS HB2 H 1 2.968 0.000 . 1 . . . . . . . . . 7010 2 83 . 1 1 18 18 CYS HB3 H 1 3.029 0.000 . 1 . . . . . . . . . 7010 2 84 . 1 1 19 19 PHE HA H 1 4.748 0.006 . 1 . . . . . . . . . 7010 2 85 . 1 1 19 19 PHE HB2 H 1 2.908 0.001 . 1 . . . . . . . . . 7010 2 86 . 1 1 19 19 PHE HB3 H 1 2.908 0.001 . 1 . . . . . . . . . 7010 2 87 . 1 1 19 19 PHE HD1 H 1 6.920 0.001 . 1 . . . . . . . . . 7010 2 88 . 1 1 19 19 PHE HD2 H 1 6.920 0.001 . 1 . . . . . . . . . 7010 2 89 . 1 1 19 19 PHE HE1 H 1 6.949 0.002 . 1 . . . . . . . . . 7010 2 90 . 1 1 19 19 PHE HE2 H 1 6.949 0.002 . 1 . . . . . . . . . 7010 2 91 . 1 1 20 20 ARG HA H 1 4.890 0.001 . 1 . . . . . . . . . 7010 2 92 . 1 1 20 20 ARG HB2 H 1 1.294 0.000 . 2 . . . . . . . . . 7010 2 93 . 1 1 20 20 ARG HB3 H 1 1.508 0.002 . 2 . . . . . . . . . 7010 2 94 . 1 1 20 20 ARG HG2 H 1 1.481 0.001 . 2 . . . . . . . . . 7010 2 95 . 1 1 20 20 ARG HG3 H 1 1.587 0.000 . 2 . . . . . . . . . 7010 2 96 . 1 1 20 20 ARG HD2 H 1 3.072 0.001 . 2 . . . . . . . . . 7010 2 97 . 1 1 20 20 ARG HD3 H 1 3.318 0.002 . 2 . . . . . . . . . 7010 2 98 . 1 1 21 21 HIS HA H 1 4.732 0.001 . 1 . . . . . . . . . 7010 2 99 . 1 1 21 21 HIS HB2 H 1 3.522 0.000 . 1 . . . . . . . . . 7010 2 100 . 1 1 21 21 HIS HB3 H 1 3.522 0.000 . 1 . . . . . . . . . 7010 2 101 . 1 1 21 21 HIS HD2 H 1 7.111 0.000 . 1 . . . . . . . . . 7010 2 102 . 1 1 21 21 HIS HE1 H 1 8.581 0.001 . 1 . . . . . . . . . 7010 2 103 . 1 1 22 22 LEU HA H 1 4.140 0.000 . 1 . . . . . . . . . 7010 2 104 . 1 1 22 22 LEU HB2 H 1 1.679 0.000 . 2 . . . . . . . . . 7010 2 105 . 1 1 22 22 LEU HB3 H 1 1.822 0.000 . 2 . . . . . . . . . 7010 2 106 . 1 1 22 22 LEU HG H 1 1.746 0.000 . 1 . . . . . . . . . 7010 2 107 . 1 1 22 22 LEU HD11 H 1 0.884 0.006 . 1 . . . . . . . . . 7010 2 108 . 1 1 22 22 LEU HD12 H 1 0.884 0.006 . 1 . . . . . . . . . 7010 2 109 . 1 1 22 22 LEU HD13 H 1 0.884 0.006 . 1 . . . . . . . . . 7010 2 110 . 1 1 22 22 LEU HD21 H 1 0.984 0.004 . 1 . . . . . . . . . 7010 2 111 . 1 1 22 22 LEU HD22 H 1 0.984 0.004 . 1 . . . . . . . . . 7010 2 112 . 1 1 22 22 LEU HD23 H 1 0.984 0.004 . 1 . . . . . . . . . 7010 2 113 . 1 1 23 23 ASP HA H 1 4.546 0.001 . 1 . . . . . . . . . 7010 2 114 . 1 1 23 23 ASP HB2 H 1 2.591 0.000 . 2 . . . . . . . . . 7010 2 115 . 1 1 23 23 ASP HB3 H 1 3.051 0.000 . 2 . . . . . . . . . 7010 2 116 . 1 1 24 24 GLU HA H 1 3.846 0.000 . 1 . . . . . . . . . 7010 2 117 . 1 1 24 24 GLU HB2 H 1 2.217 0.000 . 2 . . . . . . . . . 7010 2 118 . 1 1 24 24 GLU HB3 H 1 2.487 0.000 . 2 . . . . . . . . . 7010 2 119 . 1 1 24 24 GLU HG2 H 1 2.210 0.000 . 2 . . . . . . . . . 7010 2 120 . 1 1 24 24 GLU HG3 H 1 2.302 0.000 . 2 . . . . . . . . . 7010 2 121 . 1 1 25 25 ARG HA H 1 4.251 0.002 . 1 . . . . . . . . . 7010 2 122 . 1 1 25 25 ARG HB2 H 1 1.741 0.001 . 1 . . . . . . . . . 7010 2 123 . 1 1 25 25 ARG HB3 H 1 1.844 0.001 . 1 . . . . . . . . . 7010 2 124 . 1 1 25 25 ARG HG2 H 1 1.514 0.005 . 2 . . . . . . . . . 7010 2 125 . 1 1 25 25 ARG HG3 H 1 1.597 0.003 . 2 . . . . . . . . . 7010 2 126 . 1 1 25 25 ARG HD2 H 1 3.184 0.002 . 1 . . . . . . . . . 7010 2 127 . 1 1 25 25 ARG HD3 H 1 3.184 0.002 . 1 . . . . . . . . . 7010 2 128 . 1 1 26 26 GLU HA H 1 5.087 0.001 . 1 . . . . . . . . . 7010 2 129 . 1 1 26 26 GLU HB2 H 1 1.912 0.003 . 1 . . . . . . . . . 7010 2 130 . 1 1 26 26 GLU HB3 H 1 1.912 0.003 . 1 . . . . . . . . . 7010 2 131 . 1 1 26 26 GLU HG2 H 1 2.114 0.001 . 2 . . . . . . . . . 7010 2 132 . 1 1 26 26 GLU HG3 H 1 2.579 0.002 . 2 . . . . . . . . . 7010 2 133 . 1 1 27 27 GLU HA H 1 4.736 0.001 . 1 . . . . . . . . . 7010 2 134 . 1 1 27 27 GLU HB2 H 1 1.992 0.001 . 2 . . . . . . . . . 7010 2 135 . 1 1 27 27 GLU HB3 H 1 2.142 0.001 . 2 . . . . . . . . . 7010 2 136 . 1 1 27 27 GLU HG2 H 1 2.261 0.000 . 1 . . . . . . . . . 7010 2 137 . 1 1 27 27 GLU HG3 H 1 2.261 0.000 . 1 . . . . . . . . . 7010 2 138 . 1 1 28 28 CYS HA H 1 5.398 0.002 . 1 . . . . . . . . . 7010 2 139 . 1 1 28 28 CYS HB2 H 1 2.813 0.001 . 1 . . . . . . . . . 7010 2 140 . 1 1 28 28 CYS HB3 H 1 3.041 0.002 . 1 . . . . . . . . . 7010 2 141 . 1 1 29 29 LYS HA H 1 4.750 0.000 . 1 . . . . . . . . . 7010 2 142 . 1 1 29 29 LYS HB2 H 1 1.682 0.001 . 2 . . . . . . . . . 7010 2 143 . 1 1 29 29 LYS HB3 H 1 1.775 0.001 . 2 . . . . . . . . . 7010 2 144 . 1 1 29 29 LYS HG2 H 1 1.393 0.001 . 1 . . . . . . . . . 7010 2 145 . 1 1 29 29 LYS HG3 H 1 1.393 0.001 . 1 . . . . . . . . . 7010 2 146 . 1 1 29 29 LYS HD2 H 1 1.499 0.002 . 1 . . . . . . . . . 7010 2 147 . 1 1 29 29 LYS HD3 H 1 1.499 0.002 . 1 . . . . . . . . . 7010 2 148 . 1 1 29 29 LYS HE2 H 1 2.764 0.001 . 1 . . . . . . . . . 7010 2 149 . 1 1 29 29 LYS HE3 H 1 2.764 0.001 . 1 . . . . . . . . . 7010 2 150 . 1 1 30 30 CYS HA H 1 4.768 0.002 . 1 . . . . . . . . . 7010 2 151 . 1 1 30 30 CYS HB2 H 1 2.656 0.005 . 1 . . . . . . . . . 7010 2 152 . 1 1 30 30 CYS HB3 H 1 3.051 0.004 . 1 . . . . . . . . . 7010 2 153 . 1 1 31 31 LEU HA H 1 4.256 0.001 . 1 . . . . . . . . . 7010 2 154 . 1 1 31 31 LEU HB2 H 1 1.485 0.005 . 1 . . . . . . . . . 7010 2 155 . 1 1 31 31 LEU HB3 H 1 1.670 0.002 . 1 . . . . . . . . . 7010 2 156 . 1 1 31 31 LEU HG H 1 1.231 0.000 . 1 . . . . . . . . . 7010 2 157 . 1 1 31 31 LEU HD11 H 1 0.717 0.001 . 1 . . . . . . . . . 7010 2 158 . 1 1 31 31 LEU HD12 H 1 0.717 0.001 . 1 . . . . . . . . . 7010 2 159 . 1 1 31 31 LEU HD13 H 1 0.717 0.001 . 1 . . . . . . . . . 7010 2 160 . 1 1 31 31 LEU HD21 H 1 0.834 0.001 . 1 . . . . . . . . . 7010 2 161 . 1 1 31 31 LEU HD22 H 1 0.834 0.001 . 1 . . . . . . . . . 7010 2 162 . 1 1 31 31 LEU HD23 H 1 0.834 0.001 . 1 . . . . . . . . . 7010 2 163 . 1 1 32 32 LEU HA H 1 4.109 0.000 . 1 . . . . . . . . . 7010 2 164 . 1 1 32 32 LEU HB2 H 1 1.600 0.000 . 2 . . . . . . . . . 7010 2 165 . 1 1 32 32 LEU HB3 H 1 1.646 0.000 . 2 . . . . . . . . . 7010 2 166 . 1 1 32 32 LEU HG H 1 1.641 0.000 . 1 . . . . . . . . . 7010 2 167 . 1 1 32 32 LEU HD11 H 1 0.957 0.000 . 1 . . . . . . . . . 7010 2 168 . 1 1 32 32 LEU HD12 H 1 0.957 0.000 . 1 . . . . . . . . . 7010 2 169 . 1 1 32 32 LEU HD13 H 1 0.957 0.000 . 1 . . . . . . . . . 7010 2 170 . 1 1 32 32 LEU HD21 H 1 0.957 0.000 . 1 . . . . . . . . . 7010 2 171 . 1 1 32 32 LEU HD22 H 1 0.957 0.000 . 1 . . . . . . . . . 7010 2 172 . 1 1 32 32 LEU HD23 H 1 0.957 0.000 . 1 . . . . . . . . . 7010 2 173 . 1 1 33 33 ASN HA H 1 4.376 0.002 . 1 . . . . . . . . . 7010 2 174 . 1 1 33 33 ASN HB2 H 1 2.865 0.001 . 1 . . . . . . . . . 7010 2 175 . 1 1 33 33 ASN HB3 H 1 3.075 0.012 . 1 . . . . . . . . . 7010 2 176 . 1 1 34 34 TYR HA H 1 4.861 0.002 . 1 . . . . . . . . . 7010 2 177 . 1 1 34 34 TYR HB2 H 1 2.533 0.000 . 1 . . . . . . . . . 7010 2 178 . 1 1 34 34 TYR HB3 H 1 3.228 0.000 . 1 . . . . . . . . . 7010 2 179 . 1 1 34 34 TYR HD1 H 1 6.778 0.000 . 1 . . . . . . . . . 7010 2 180 . 1 1 34 34 TYR HD2 H 1 6.778 0.000 . 1 . . . . . . . . . 7010 2 181 . 1 1 34 34 TYR HE1 H 1 6.714 0.001 . 1 . . . . . . . . . 7010 2 182 . 1 1 34 34 TYR HE2 H 1 6.714 0.001 . 1 . . . . . . . . . 7010 2 183 . 1 1 35 35 LYS HA H 1 4.700 0.001 . 1 . . . . . . . . . 7010 2 184 . 1 1 35 35 LYS HB2 H 1 1.773 0.002 . 1 . . . . . . . . . 7010 2 185 . 1 1 35 35 LYS HB3 H 1 1.773 0.002 . 1 . . . . . . . . . 7010 2 186 . 1 1 35 35 LYS HG2 H 1 1.338 0.000 . 1 . . . . . . . . . 7010 2 187 . 1 1 35 35 LYS HG3 H 1 1.338 0.000 . 1 . . . . . . . . . 7010 2 188 . 1 1 35 35 LYS HD2 H 1 1.614 0.001 . 2 . . . . . . . . . 7010 2 189 . 1 1 35 35 LYS HD3 H 1 1.657 0.002 . 2 . . . . . . . . . 7010 2 190 . 1 1 35 35 LYS HE2 H 1 2.947 0.000 . 1 . . . . . . . . . 7010 2 191 . 1 1 35 35 LYS HE3 H 1 2.947 0.000 . 1 . . . . . . . . . 7010 2 192 . 1 1 36 36 GLN HA H 1 4.729 0.002 . 1 . . . . . . . . . 7010 2 193 . 1 1 36 36 GLN HB2 H 1 2.081 0.000 . 1 . . . . . . . . . 7010 2 194 . 1 1 36 36 GLN HB3 H 1 2.081 0.000 . 1 . . . . . . . . . 7010 2 195 . 1 1 36 36 GLN HG2 H 1 2.311 0.000 . 1 . . . . . . . . . 7010 2 196 . 1 1 36 36 GLN HG3 H 1 2.385 0.000 . 1 . . . . . . . . . 7010 2 197 . 1 1 37 37 GLU HA H 1 4.592 0.000 . 1 . . . . . . . . . 7010 2 198 . 1 1 37 37 GLU HB2 H 1 1.806 0.000 . 2 . . . . . . . . . 7010 2 199 . 1 1 37 37 GLU HB3 H 1 2.000 0.000 . 2 . . . . . . . . . 7010 2 200 . 1 1 37 37 GLU HG2 H 1 2.216 0.000 . 1 . . . . . . . . . 7010 2 201 . 1 1 37 37 GLU HG3 H 1 2.216 0.000 . 1 . . . . . . . . . 7010 2 202 . 1 1 38 38 GLY HA2 H 1 3.704 0.001 . 1 . . . . . . . . . 7010 2 203 . 1 1 38 38 GLY HA3 H 1 4.055 0.001 . 1 . . . . . . . . . 7010 2 204 . 1 1 39 39 ASP HA H 1 4.699 0.000 . 1 . . . . . . . . . 7010 2 205 . 1 1 39 39 ASP HB2 H 1 2.781 0.000 . 1 . . . . . . . . . 7010 2 206 . 1 1 39 39 ASP HB3 H 1 2.781 0.000 . 1 . . . . . . . . . 7010 2 207 . 1 1 40 40 LYS HA H 1 4.711 0.000 . 1 . . . . . . . . . 7010 2 208 . 1 1 40 40 LYS HB2 H 1 1.822 0.000 . 2 . . . . . . . . . 7010 2 209 . 1 1 40 40 LYS HB3 H 1 1.871 0.000 . 2 . . . . . . . . . 7010 2 210 . 1 1 40 40 LYS HG2 H 1 1.505 0.001 . 1 . . . . . . . . . 7010 2 211 . 1 1 40 40 LYS HG3 H 1 1.505 0.001 . 1 . . . . . . . . . 7010 2 212 . 1 1 40 40 LYS HD2 H 1 1.693 0.000 . 1 . . . . . . . . . 7010 2 213 . 1 1 40 40 LYS HD3 H 1 1.693 0.000 . 1 . . . . . . . . . 7010 2 214 . 1 1 40 40 LYS HE2 H 1 3.032 0.001 . 1 . . . . . . . . . 7010 2 215 . 1 1 40 40 LYS HE3 H 1 3.032 0.001 . 1 . . . . . . . . . 7010 2 216 . 1 1 41 41 CYS HA H 1 5.331 0.000 . 1 . . . . . . . . . 7010 2 217 . 1 1 41 41 CYS HB2 H 1 2.645 0.000 . 1 . . . . . . . . . 7010 2 218 . 1 1 41 41 CYS HB3 H 1 2.885 0.000 . 1 . . . . . . . . . 7010 2 219 . 1 1 42 42 VAL HA H 1 4.713 0.002 . 1 . . . . . . . . . 7010 2 220 . 1 1 42 42 VAL HB H 1 2.196 0.004 . 1 . . . . . . . . . 7010 2 221 . 1 1 42 42 VAL HG11 H 1 0.916 0.003 . 2 . . . . . . . . . 7010 2 222 . 1 1 42 42 VAL HG12 H 1 0.916 0.003 . 2 . . . . . . . . . 7010 2 223 . 1 1 42 42 VAL HG13 H 1 0.916 0.003 . 2 . . . . . . . . . 7010 2 224 . 1 1 42 42 VAL HG21 H 1 0.997 0.001 . 2 . . . . . . . . . 7010 2 225 . 1 1 42 42 VAL HG22 H 1 0.997 0.001 . 2 . . . . . . . . . 7010 2 226 . 1 1 42 42 VAL HG23 H 1 0.997 0.001 . 2 . . . . . . . . . 7010 2 227 . 1 1 43 43 GLU HA H 1 3.543 0.002 . 1 . . . . . . . . . 7010 2 228 . 1 1 43 43 GLU HB2 H 1 1.790 0.003 . 1 . . . . . . . . . 7010 2 229 . 1 1 43 43 GLU HB3 H 1 1.790 0.003 . 1 . . . . . . . . . 7010 2 230 . 1 1 43 43 GLU HG2 H 1 2.052 0.002 . 2 . . . . . . . . . 7010 2 231 . 1 1 43 43 GLU HG3 H 1 2.183 0.003 . 2 . . . . . . . . . 7010 2 232 . 1 1 44 44 ASN HA H 1 4.851 0.001 . 1 . . . . . . . . . 7010 2 233 . 1 1 44 44 ASN HB2 H 1 2.369 0.000 . 2 . . . . . . . . . 7010 2 234 . 1 1 44 44 ASN HB3 H 1 2.708 0.005 . 2 . . . . . . . . . 7010 2 235 . 1 1 45 45 PRO HA H 1 4.362 0.000 . 1 . . . . . . . . . 7010 2 236 . 1 1 45 45 PRO HB2 H 1 1.900 0.001 . 1 . . . . . . . . . 7010 2 237 . 1 1 45 45 PRO HB3 H 1 2.222 0.000 . 1 . . . . . . . . . 7010 2 238 . 1 1 45 45 PRO HG2 H 1 1.968 0.001 . 1 . . . . . . . . . 7010 2 239 . 1 1 45 45 PRO HG3 H 1 1.968 0.001 . 1 . . . . . . . . . 7010 2 240 . 1 1 45 45 PRO HD2 H 1 3.719 0.002 . 1 . . . . . . . . . 7010 2 241 . 1 1 45 45 PRO HD3 H 1 3.719 0.002 . 1 . . . . . . . . . 7010 2 242 . 1 1 46 46 ASN HA H 1 4.963 0.001 . 1 . . . . . . . . . 7010 2 243 . 1 1 46 46 ASN HB2 H 1 2.658 0.000 . 2 . . . . . . . . . 7010 2 244 . 1 1 46 46 ASN HB3 H 1 2.802 0.000 . 2 . . . . . . . . . 7010 2 245 . 1 1 47 47 PRO HA H 1 4.434 0.000 . 1 . . . . . . . . . 7010 2 246 . 1 1 47 47 PRO HB2 H 1 1.997 0.000 . 1 . . . . . . . . . 7010 2 247 . 1 1 47 47 PRO HB3 H 1 2.274 0.001 . 1 . . . . . . . . . 7010 2 248 . 1 1 47 47 PRO HG2 H 1 2.013 0.000 . 1 . . . . . . . . . 7010 2 249 . 1 1 47 47 PRO HG3 H 1 2.013 0.000 . 1 . . . . . . . . . 7010 2 250 . 1 1 47 47 PRO HD2 H 1 3.747 0.002 . 1 . . . . . . . . . 7010 2 251 . 1 1 47 47 PRO HD3 H 1 3.747 0.002 . 1 . . . . . . . . . 7010 2 252 . 1 1 48 48 THR HA H 1 4.259 0.000 . 1 . . . . . . . . . 7010 2 253 . 1 1 48 48 THR HB H 1 4.288 0.000 . 1 . . . . . . . . . 7010 2 254 . 1 1 48 48 THR HG21 H 1 1.220 0.000 . 1 . . . . . . . . . 7010 2 255 . 1 1 48 48 THR HG22 H 1 1.220 0.000 . 1 . . . . . . . . . 7010 2 256 . 1 1 48 48 THR HG23 H 1 1.220 0.000 . 1 . . . . . . . . . 7010 2 stop_ save_