data_19493 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19493 _Entry.Title ; NMR structure of purotoxin-2 in water ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2013-09-13 _Entry.Accession_date 2013-09-13 _Entry.Last_release_date 2015-01-05 _Entry.Original_release_date 2015-01-05 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Kirill Nadezhdin . . . 19493 2 Alexander Arseniev . . . 19493 3 Alexander Vassilevski . . . 19493 4 Peter Oparin . . . 19493 5 Evgeny Grishin . . . 19493 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 19493 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'calcium channel inhibitor' . 19493 neurotoxin . 19493 toxin . 19493 'solution NMR' . 19493 knottin . 19493 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19493 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 393 19493 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2015-01-05 2013-09-13 original author . 19493 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2KGU . 19493 PDB 2MDN 'BMRB Entry Tracking System' 19493 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 19493 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title 'NMR structure of purotoxin-2 in water' _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Not known' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _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 Kirill Nadezhdin . . . 19493 1 2 Alexander Arseniev . . . 19493 1 3 Alexander Vassilevski . . . 19493 1 4 Peter Oparin . . . 19493 1 5 Evgeny Grishin . . . 19493 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19493 _Assembly.ID 1 _Assembly.Name purotoxin-2 _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 entity 1 $entity A . yes native no no . . . 19493 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 4 4 SG . 1 . 1 CYS 19 19 SG . . . . . . . . . . 19493 1 2 disulfide single . 1 . 1 CYS 11 11 SG . 1 . 1 CYS 28 28 SG . . . . . . . . . . 19493 1 3 disulfide single . 1 . 1 CYS 30 30 SG . 1 . 1 CYS 42 42 SG . . . . . . . . . . 19493 1 4 disulfide single . 1 . 1 CYS 18 18 SG . 1 . 1 CYS 44 44 SG . . . . . . . . . . 19493 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 19493 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; AKACTPLLHDCSHDRHSCCR GDMFKYVCDCFYPEGEDKTE VCSCQQPKSHKIAEKIIDKA KTTL ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 64 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 7278.426 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 2MDN . "Nmr Structure Of Purotoxin-2 In Water" . . . . . 100.00 64 100.00 100.00 6.53e-38 . . . . 19493 1 2 no SP B3EWH0 . "RecName: Full=Purotoxin-2; Short=PT2" . . . . . 100.00 64 100.00 100.00 6.53e-38 . . . . 19493 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . ALA . 19493 1 2 . LYS . 19493 1 3 . ALA . 19493 1 4 . CYS . 19493 1 5 . THR . 19493 1 6 . PRO . 19493 1 7 . LEU . 19493 1 8 . LEU . 19493 1 9 . HIS . 19493 1 10 . ASP . 19493 1 11 . CYS . 19493 1 12 . SER . 19493 1 13 . HIS . 19493 1 14 . ASP . 19493 1 15 . ARG . 19493 1 16 . HIS . 19493 1 17 . SER . 19493 1 18 . CYS . 19493 1 19 . CYS . 19493 1 20 . ARG . 19493 1 21 . GLY . 19493 1 22 . ASP . 19493 1 23 . MET . 19493 1 24 . PHE . 19493 1 25 . LYS . 19493 1 26 . TYR . 19493 1 27 . VAL . 19493 1 28 . CYS . 19493 1 29 . ASP . 19493 1 30 . CYS . 19493 1 31 . PHE . 19493 1 32 . TYR . 19493 1 33 . PRO . 19493 1 34 . GLU . 19493 1 35 . GLY . 19493 1 36 . GLU . 19493 1 37 . ASP . 19493 1 38 . LYS . 19493 1 39 . THR . 19493 1 40 . GLU . 19493 1 41 . VAL . 19493 1 42 . CYS . 19493 1 43 . SER . 19493 1 44 . CYS . 19493 1 45 . GLN . 19493 1 46 . GLN . 19493 1 47 . PRO . 19493 1 48 . LYS . 19493 1 49 . SER . 19493 1 50 . HIS . 19493 1 51 . LYS . 19493 1 52 . ILE . 19493 1 53 . ALA . 19493 1 54 . GLU . 19493 1 55 . LYS . 19493 1 56 . ILE . 19493 1 57 . ILE . 19493 1 58 . ASP . 19493 1 59 . LYS . 19493 1 60 . ALA . 19493 1 61 . LYS . 19493 1 62 . THR . 19493 1 63 . THR . 19493 1 64 . LEU . 19493 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . ALA 1 1 19493 1 . LYS 2 2 19493 1 . ALA 3 3 19493 1 . CYS 4 4 19493 1 . THR 5 5 19493 1 . PRO 6 6 19493 1 . LEU 7 7 19493 1 . LEU 8 8 19493 1 . HIS 9 9 19493 1 . ASP 10 10 19493 1 . CYS 11 11 19493 1 . SER 12 12 19493 1 . HIS 13 13 19493 1 . ASP 14 14 19493 1 . ARG 15 15 19493 1 . HIS 16 16 19493 1 . SER 17 17 19493 1 . CYS 18 18 19493 1 . CYS 19 19 19493 1 . ARG 20 20 19493 1 . GLY 21 21 19493 1 . ASP 22 22 19493 1 . MET 23 23 19493 1 . PHE 24 24 19493 1 . LYS 25 25 19493 1 . TYR 26 26 19493 1 . VAL 27 27 19493 1 . CYS 28 28 19493 1 . ASP 29 29 19493 1 . CYS 30 30 19493 1 . PHE 31 31 19493 1 . TYR 32 32 19493 1 . PRO 33 33 19493 1 . GLU 34 34 19493 1 . GLY 35 35 19493 1 . GLU 36 36 19493 1 . ASP 37 37 19493 1 . LYS 38 38 19493 1 . THR 39 39 19493 1 . GLU 40 40 19493 1 . VAL 41 41 19493 1 . CYS 42 42 19493 1 . SER 43 43 19493 1 . CYS 44 44 19493 1 . GLN 45 45 19493 1 . GLN 46 46 19493 1 . PRO 47 47 19493 1 . LYS 48 48 19493 1 . SER 49 49 19493 1 . HIS 50 50 19493 1 . LYS 51 51 19493 1 . ILE 52 52 19493 1 . ALA 53 53 19493 1 . GLU 54 54 19493 1 . LYS 55 55 19493 1 . ILE 56 56 19493 1 . ILE 57 57 19493 1 . ASP 58 58 19493 1 . LYS 59 59 19493 1 . ALA 60 60 19493 1 . LYS 61 61 19493 1 . THR 62 62 19493 1 . THR 63 63 19493 1 . LEU 64 64 19493 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 19493 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity . 420151 organism . 'Lycosa kazakhstanicus' 'Lycosa kazakhstanicus' . . Eukaryota Metazoa Lycosa kazakhstanicus A267TDLS2-KZARNA . . . . . . . . . . . . . . . . . 'Geolycosa sp. (Wolf spider)' . . 19493 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 19493 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pET-32B . . . . . . 19493 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 19493 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 entity 'natural abundance' . . 1 $entity . . 1 . . mM . . . . 19493 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 19493 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 entity 'natural abundance' . . 1 $entity . . 1 . . mM . . . . 19493 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 19493 _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 temperature 303 . K 19493 1 pH 3.3 . pH 19493 1 pressure 1 . atm 19493 1 'ionic strength' 0 . M 19493 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 19493 _Software.ID 1 _Software.Name TOPSPIN _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 19493 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 19493 1 processing 19493 1 'data analysis' 19493 1 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 19493 _Software.ID 2 _Software.Name CYANA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 19493 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 19493 2 stop_ save_ save_Molmol _Software.Sf_category software _Software.Sf_framecode Molmol _Software.Entry_ID 19493 _Software.ID 3 _Software.Name Molmol _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Koradi, Billeter and Wuthrich' . . 19493 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure visualization' 19493 3 stop_ save_ save_TALOS-N _Software.Sf_category software _Software.Sf_framecode TALOS-N _Software.Entry_ID 19493 _Software.ID 4 _Software.Name TALOS-N _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Yang Shen, and Ad Bax' . . 19493 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'angles constrains prediction' 19493 4 refinement 19493 4 'data analysis' 19493 4 stop_ save_ save_CARA _Software.Sf_category software _Software.Sf_framecode CARA _Software.Entry_ID 19493 _Software.ID 5 _Software.Name CARA _Software.Version 1.8 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller, R' . . 19493 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 19493 5 'peak picking' 19493 5 'data analysis' 19493 5 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 19493 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 19493 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 700 . . . 19493 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 19493 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19493 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19493 1 3 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19493 1 4 '2D DQF-COSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19493 1 5 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19493 1 6 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19493 1 7 '2D 1H-1H TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19493 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 19493 _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 water protons . . . . ppm 4.7 internal direct 1.0 . . . . . . . . . 19493 1 C 13 TSP 'methyl carbon' . . . . ppm 0 external indirect 1.0 . . . . . . . . . 19493 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 19493 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-13C HSQC' . . . 19493 1 2 '2D 1H-13C HSQC' . . . 19493 1 5 '2D 1H-1H TOCSY' . . . 19493 1 6 '2D 1H-1H NOESY' . . . 19493 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 ALA HA H 1 4.068 0.000 . . . . . A 1 ALA HA . 19493 1 2 . 1 1 1 1 ALA HB1 H 1 1.489 0.000 . . . . . A 1 ALA HB1 . 19493 1 3 . 1 1 1 1 ALA HB2 H 1 1.489 0.000 . . . . . A 1 ALA HB2 . 19493 1 4 . 1 1 1 1 ALA HB3 H 1 1.489 0.000 . . . . . A 1 ALA HB3 . 19493 1 5 . 1 1 2 2 LYS H H 1 8.518 0.000 . . . . . A 2 LYS H . 19493 1 6 . 1 1 2 2 LYS HA H 1 4.288 0.000 . . . . . A 2 LYS HA . 19493 1 7 . 1 1 2 2 LYS HB2 H 1 1.786 0.000 . . . . . A 2 LYS HB2 . 19493 1 8 . 1 1 2 2 LYS HB3 H 1 1.726 0.000 . . . . . A 2 LYS HB3 . 19493 1 9 . 1 1 2 2 LYS HG2 H 1 1.659 0.000 . . . . . A 2 LYS HG2 . 19493 1 10 . 1 1 2 2 LYS HG3 H 1 1.421 0.000 . . . . . A 2 LYS HG3 . 19493 1 11 . 1 1 3 3 ALA H H 1 8.409 0.000 . . . . . A 3 ALA H . 19493 1 12 . 1 1 3 3 ALA HA H 1 4.387 0.000 . . . . . A 3 ALA HA . 19493 1 13 . 1 1 3 3 ALA HB1 H 1 1.389 0.000 . . . . . A 3 ALA HB1 . 19493 1 14 . 1 1 3 3 ALA HB2 H 1 1.389 0.000 . . . . . A 3 ALA HB2 . 19493 1 15 . 1 1 3 3 ALA HB3 H 1 1.389 0.000 . . . . . A 3 ALA HB3 . 19493 1 16 . 1 1 4 4 CYS H H 1 8.191 0.001 . . . . . A 4 CYS H . 19493 1 17 . 1 1 4 4 CYS HA H 1 4.859 0.000 . . . . . A 4 CYS HA . 19493 1 18 . 1 1 4 4 CYS HB2 H 1 3.258 0.000 . . . . . A 4 CYS HB2 . 19493 1 19 . 1 1 4 4 CYS HB3 H 1 3.258 0.000 . . . . . A 4 CYS HB3 . 19493 1 20 . 1 1 5 5 THR H H 1 9.026 0.000 . . . . . A 5 THR H . 19493 1 21 . 1 1 5 5 THR HA H 1 4.447 0.000 . . . . . A 5 THR HA . 19493 1 22 . 1 1 5 5 THR HB H 1 3.878 0.000 . . . . . A 5 THR HB . 19493 1 23 . 1 1 5 5 THR HG21 H 1 1.202 0.001 . . . . . A 5 THR HG21 . 19493 1 24 . 1 1 5 5 THR HG22 H 1 1.202 0.001 . . . . . A 5 THR HG22 . 19493 1 25 . 1 1 5 5 THR HG23 H 1 1.202 0.001 . . . . . A 5 THR HG23 . 19493 1 26 . 1 1 6 6 PRO HA H 1 4.240 0.000 . . . . . A 6 PRO HA . 19493 1 27 . 1 1 6 6 PRO HB2 H 1 1.408 0.000 . . . . . A 6 PRO HB2 . 19493 1 28 . 1 1 6 6 PRO HB3 H 1 2.221 0.000 . . . . . A 6 PRO HB3 . 19493 1 29 . 1 1 6 6 PRO HG2 H 1 1.711 0.000 . . . . . A 6 PRO HG2 . 19493 1 30 . 1 1 6 6 PRO HG3 H 1 1.110 0.000 . . . . . A 6 PRO HG3 . 19493 1 31 . 1 1 6 6 PRO HD2 H 1 3.213 0.000 . . . . . A 6 PRO HD2 . 19493 1 32 . 1 1 6 6 PRO HD3 H 1 4.232 0.000 . . . . . A 6 PRO HD3 . 19493 1 33 . 1 1 7 7 LEU H H 1 7.703 0.000 . . . . . A 7 LEU H . 19493 1 34 . 1 1 7 7 LEU HA H 1 3.203 0.000 . . . . . A 7 LEU HA . 19493 1 35 . 1 1 7 7 LEU HB2 H 1 0.942 0.000 . . . . . A 7 LEU HB2 . 19493 1 36 . 1 1 7 7 LEU HB3 H 1 1.337 0.000 . . . . . A 7 LEU HB3 . 19493 1 37 . 1 1 7 7 LEU HG H 1 1.255 0.000 . . . . . A 7 LEU HG . 19493 1 38 . 1 1 7 7 LEU HD11 H 1 0.228 0.000 . . . . . A 7 LEU HD11 . 19493 1 39 . 1 1 7 7 LEU HD12 H 1 0.228 0.000 . . . . . A 7 LEU HD12 . 19493 1 40 . 1 1 7 7 LEU HD13 H 1 0.228 0.000 . . . . . A 7 LEU HD13 . 19493 1 41 . 1 1 7 7 LEU HD21 H 1 0.573 0.000 . . . . . A 7 LEU HD21 . 19493 1 42 . 1 1 7 7 LEU HD22 H 1 0.573 0.000 . . . . . A 7 LEU HD22 . 19493 1 43 . 1 1 7 7 LEU HD23 H 1 0.573 0.000 . . . . . A 7 LEU HD23 . 19493 1 44 . 1 1 8 8 LEU H H 1 9.450 0.000 . . . . . A 8 LEU H . 19493 1 45 . 1 1 8 8 LEU HA H 1 3.822 0.000 . . . . . A 8 LEU HA . 19493 1 46 . 1 1 8 8 LEU HB2 H 1 2.221 0.000 . . . . . A 8 LEU HB2 . 19493 1 47 . 1 1 8 8 LEU HB3 H 1 1.636 0.000 . . . . . A 8 LEU HB3 . 19493 1 48 . 1 1 8 8 LEU HG H 1 1.435 0.000 . . . . . A 8 LEU HG . 19493 1 49 . 1 1 8 8 LEU HD11 H 1 0.877 0.000 . . . . . A 8 LEU HD11 . 19493 1 50 . 1 1 8 8 LEU HD12 H 1 0.877 0.000 . . . . . A 8 LEU HD12 . 19493 1 51 . 1 1 8 8 LEU HD13 H 1 0.877 0.000 . . . . . A 8 LEU HD13 . 19493 1 52 . 1 1 9 9 HIS H H 1 8.125 0.000 . . . . . A 9 HIS H . 19493 1 53 . 1 1 9 9 HIS HA H 1 4.719 0.000 . . . . . A 9 HIS HA . 19493 1 54 . 1 1 9 9 HIS HB2 H 1 3.257 0.002 . . . . . A 9 HIS HB2 . 19493 1 55 . 1 1 9 9 HIS HB3 H 1 3.309 0.000 . . . . . A 9 HIS HB3 . 19493 1 56 . 1 1 9 9 HIS HD2 H 1 7.418 0.000 . . . . . A 9 HIS HD2 . 19493 1 57 . 1 1 9 9 HIS HE1 H 1 8.656 0.000 . . . . . A 9 HIS HE1 . 19493 1 58 . 1 1 10 10 ASP H H 1 8.368 0.000 . . . . . A 10 ASP H . 19493 1 59 . 1 1 10 10 ASP HA H 1 4.851 0.000 . . . . . A 10 ASP HA . 19493 1 60 . 1 1 10 10 ASP HB2 H 1 2.790 0.000 . . . . . A 10 ASP HB2 . 19493 1 61 . 1 1 10 10 ASP HB3 H 1 2.742 0.000 . . . . . A 10 ASP HB3 . 19493 1 62 . 1 1 11 11 CYS H H 1 8.035 0.000 . . . . . A 11 CYS H . 19493 1 63 . 1 1 11 11 CYS HA H 1 5.119 0.001 . . . . . A 11 CYS HA . 19493 1 64 . 1 1 11 11 CYS HB2 H 1 3.550 0.000 . . . . . A 11 CYS HB2 . 19493 1 65 . 1 1 11 11 CYS HB3 H 1 3.043 0.000 . . . . . A 11 CYS HB3 . 19493 1 66 . 1 1 12 12 SER H H 1 8.785 0.000 . . . . . A 12 SER H . 19493 1 67 . 1 1 12 12 SER HA H 1 4.698 0.000 . . . . . A 12 SER HA . 19493 1 68 . 1 1 12 12 SER HB2 H 1 3.764 0.000 . . . . . A 12 SER HB2 . 19493 1 69 . 1 1 12 12 SER HB3 H 1 3.707 0.000 . . . . . A 12 SER HB3 . 19493 1 70 . 1 1 13 13 HIS H H 1 8.595 0.000 . . . . . A 13 HIS H . 19493 1 71 . 1 1 13 13 HIS HA H 1 4.622 0.000 . . . . . A 13 HIS HA . 19493 1 72 . 1 1 13 13 HIS HB2 H 1 3.322 0.000 . . . . . A 13 HIS HB2 . 19493 1 73 . 1 1 13 13 HIS HB3 H 1 3.056 0.000 . . . . . A 13 HIS HB3 . 19493 1 74 . 1 1 13 13 HIS HD2 H 1 7.293 0.000 . . . . . A 13 HIS HD2 . 19493 1 75 . 1 1 13 13 HIS HE1 H 1 8.558 0.000 . . . . . A 13 HIS HE1 . 19493 1 76 . 1 1 14 14 ASP H H 1 7.284 0.000 . . . . . A 14 ASP H . 19493 1 77 . 1 1 14 14 ASP HA H 1 4.675 0.000 . . . . . A 14 ASP HA . 19493 1 78 . 1 1 14 14 ASP HB2 H 1 2.674 0.000 . . . . . A 14 ASP HB2 . 19493 1 79 . 1 1 14 14 ASP HB3 H 1 2.674 0.000 . . . . . A 14 ASP HB3 . 19493 1 80 . 1 1 15 15 ARG H H 1 9.017 0.000 . . . . . A 15 ARG H . 19493 1 81 . 1 1 15 15 ARG HA H 1 4.672 0.000 . . . . . A 15 ARG HA . 19493 1 82 . 1 1 15 15 ARG HB2 H 1 1.843 0.000 . . . . . A 15 ARG HB2 . 19493 1 83 . 1 1 15 15 ARG HB3 H 1 1.731 0.000 . . . . . A 15 ARG HB3 . 19493 1 84 . 1 1 15 15 ARG HG2 H 1 1.642 0.000 . . . . . A 15 ARG HG2 . 19493 1 85 . 1 1 15 15 ARG HG3 H 1 1.409 0.000 . . . . . A 15 ARG HG3 . 19493 1 86 . 1 1 15 15 ARG HD2 H 1 3.031 0.000 . . . . . A 15 ARG HD2 . 19493 1 87 . 1 1 15 15 ARG HD3 H 1 3.186 0.000 . . . . . A 15 ARG HD3 . 19493 1 88 . 1 1 15 15 ARG HE H 1 6.929 0.000 . . . . . A 15 ARG HE . 19493 1 89 . 1 1 16 16 HIS H H 1 8.529 0.000 . . . . . A 16 HIS H . 19493 1 90 . 1 1 16 16 HIS HA H 1 5.042 0.005 . . . . . A 16 HIS HA . 19493 1 91 . 1 1 16 16 HIS HB2 H 1 3.567 0.000 . . . . . A 16 HIS HB2 . 19493 1 92 . 1 1 16 16 HIS HB3 H 1 3.157 0.001 . . . . . A 16 HIS HB3 . 19493 1 93 . 1 1 16 16 HIS HD2 H 1 7.288 0.000 . . . . . A 16 HIS HD2 . 19493 1 94 . 1 1 16 16 HIS HE1 H 1 8.600 0.000 . . . . . A 16 HIS HE1 . 19493 1 95 . 1 1 17 17 SER H H 1 7.481 0.000 . . . . . A 17 SER H . 19493 1 96 . 1 1 17 17 SER HA H 1 4.472 0.000 . . . . . A 17 SER HA . 19493 1 97 . 1 1 17 17 SER HB2 H 1 3.813 0.000 . . . . . A 17 SER HB2 . 19493 1 98 . 1 1 17 17 SER HB3 H 1 4.232 0.000 . . . . . A 17 SER HB3 . 19493 1 99 . 1 1 18 18 CYS H H 1 8.713 0.000 . . . . . A 18 CYS H . 19493 1 100 . 1 1 18 18 CYS HA H 1 5.052 0.000 . . . . . A 18 CYS HA . 19493 1 101 . 1 1 18 18 CYS HB2 H 1 2.994 0.000 . . . . . A 18 CYS HB2 . 19493 1 102 . 1 1 18 18 CYS HB3 H 1 2.908 0.000 . . . . . A 18 CYS HB3 . 19493 1 103 . 1 1 19 19 CYS H H 1 8.935 0.000 . . . . . A 19 CYS H . 19493 1 104 . 1 1 19 19 CYS HA H 1 4.477 0.000 . . . . . A 19 CYS HA . 19493 1 105 . 1 1 19 19 CYS HB2 H 1 3.436 0.000 . . . . . A 19 CYS HB2 . 19493 1 106 . 1 1 19 19 CYS HB3 H 1 2.597 0.000 . . . . . A 19 CYS HB3 . 19493 1 107 . 1 1 20 20 ARG H H 1 8.186 0.000 . . . . . A 20 ARG H . 19493 1 108 . 1 1 20 20 ARG HA H 1 4.162 0.000 . . . . . A 20 ARG HA . 19493 1 109 . 1 1 20 20 ARG HB2 H 1 1.795 0.000 . . . . . A 20 ARG HB2 . 19493 1 110 . 1 1 20 20 ARG HB3 H 1 1.678 0.000 . . . . . A 20 ARG HB3 . 19493 1 111 . 1 1 20 20 ARG HG2 H 1 1.548 0.000 . . . . . A 20 ARG HG2 . 19493 1 112 . 1 1 20 20 ARG HG3 H 1 1.472 0.000 . . . . . A 20 ARG HG3 . 19493 1 113 . 1 1 20 20 ARG HD2 H 1 3.121 0.000 . . . . . A 20 ARG HD2 . 19493 1 114 . 1 1 20 20 ARG HD3 H 1 3.121 0.000 . . . . . A 20 ARG HD3 . 19493 1 115 . 1 1 20 20 ARG HE H 1 7.131 0.000 . . . . . A 20 ARG HE . 19493 1 116 . 1 1 21 21 GLY H H 1 7.686 0.000 . . . . . A 21 GLY H . 19493 1 117 . 1 1 21 21 GLY HA2 H 1 4.182 0.000 . . . . . A 21 GLY HA2 . 19493 1 118 . 1 1 21 21 GLY HA3 H 1 3.412 0.000 . . . . . A 21 GLY HA3 . 19493 1 119 . 1 1 22 22 ASP H H 1 8.447 0.000 . . . . . A 22 ASP H . 19493 1 120 . 1 1 22 22 ASP HA H 1 4.299 0.000 . . . . . A 22 ASP HA . 19493 1 121 . 1 1 22 22 ASP HB2 H 1 2.743 0.000 . . . . . A 22 ASP HB2 . 19493 1 122 . 1 1 22 22 ASP HB3 H 1 2.689 0.000 . . . . . A 22 ASP HB3 . 19493 1 123 . 1 1 23 23 MET H H 1 8.219 0.000 . . . . . A 23 MET H . 19493 1 124 . 1 1 23 23 MET HA H 1 4.354 0.000 . . . . . A 23 MET HA . 19493 1 125 . 1 1 23 23 MET HB2 H 1 1.808 0.000 . . . . . A 23 MET HB2 . 19493 1 126 . 1 1 23 23 MET HB3 H 1 1.740 0.000 . . . . . A 23 MET HB3 . 19493 1 127 . 1 1 23 23 MET HG2 H 1 2.348 0.000 . . . . . A 23 MET HG2 . 19493 1 128 . 1 1 23 23 MET HG3 H 1 2.200 0.000 . . . . . A 23 MET HG3 . 19493 1 129 . 1 1 24 24 PHE H H 1 7.225 0.000 . . . . . A 24 PHE H . 19493 1 130 . 1 1 24 24 PHE HA H 1 4.742 0.000 . . . . . A 24 PHE HA . 19493 1 131 . 1 1 24 24 PHE HB2 H 1 3.076 0.000 . . . . . A 24 PHE HB2 . 19493 1 132 . 1 1 24 24 PHE HB3 H 1 2.717 0.000 . . . . . A 24 PHE HB3 . 19493 1 133 . 1 1 24 24 PHE HD1 H 1 6.891 0.000 . . . . . A 24 PHE HD1 . 19493 1 134 . 1 1 24 24 PHE HD2 H 1 6.891 0.000 . . . . . A 24 PHE HD2 . 19493 1 135 . 1 1 24 24 PHE HE1 H 1 7.127 0.000 . . . . . A 24 PHE HE1 . 19493 1 136 . 1 1 24 24 PHE HE2 H 1 7.127 0.000 . . . . . A 24 PHE HE2 . 19493 1 137 . 1 1 24 24 PHE HZ H 1 7.209 0.000 . . . . . A 24 PHE HZ . 19493 1 138 . 1 1 25 25 LYS H H 1 8.502 0.000 . . . . . A 25 LYS H . 19493 1 139 . 1 1 25 25 LYS HA H 1 4.091 0.000 . . . . . A 25 LYS HA . 19493 1 140 . 1 1 25 25 LYS HB2 H 1 1.771 0.000 . . . . . A 25 LYS HB2 . 19493 1 141 . 1 1 25 25 LYS HB3 H 1 1.661 0.000 . . . . . A 25 LYS HB3 . 19493 1 142 . 1 1 25 25 LYS HG2 H 1 1.418 0.000 . . . . . A 25 LYS HG2 . 19493 1 143 . 1 1 25 25 LYS HG3 H 1 1.295 0.000 . . . . . A 25 LYS HG3 . 19493 1 144 . 1 1 26 26 TYR H H 1 7.625 0.000 . . . . . A 26 TYR H . 19493 1 145 . 1 1 26 26 TYR HA H 1 5.057 0.000 . . . . . A 26 TYR HA . 19493 1 146 . 1 1 26 26 TYR HB2 H 1 3.075 0.000 . . . . . A 26 TYR HB2 . 19493 1 147 . 1 1 26 26 TYR HB3 H 1 2.981 0.000 . . . . . A 26 TYR HB3 . 19493 1 148 . 1 1 26 26 TYR HD1 H 1 6.858 0.000 . . . . . A 26 TYR HD1 . 19493 1 149 . 1 1 26 26 TYR HD2 H 1 6.858 0.000 . . . . . A 26 TYR HD2 . 19493 1 150 . 1 1 26 26 TYR HE1 H 1 6.718 0.000 . . . . . A 26 TYR HE1 . 19493 1 151 . 1 1 26 26 TYR HE2 H 1 6.718 0.000 . . . . . A 26 TYR HE2 . 19493 1 152 . 1 1 27 27 VAL H H 1 9.082 0.000 . . . . . A 27 VAL H . 19493 1 153 . 1 1 27 27 VAL HA H 1 4.457 0.000 . . . . . A 27 VAL HA . 19493 1 154 . 1 1 27 27 VAL HB H 1 2.000 0.000 . . . . . A 27 VAL HB . 19493 1 155 . 1 1 27 27 VAL HG11 H 1 0.887 0.000 . . . . . A 27 VAL HG11 . 19493 1 156 . 1 1 27 27 VAL HG12 H 1 0.887 0.000 . . . . . A 27 VAL HG12 . 19493 1 157 . 1 1 27 27 VAL HG13 H 1 0.887 0.000 . . . . . A 27 VAL HG13 . 19493 1 158 . 1 1 27 27 VAL HG21 H 1 0.817 0.000 . . . . . A 27 VAL HG21 . 19493 1 159 . 1 1 27 27 VAL HG22 H 1 0.817 0.000 . . . . . A 27 VAL HG22 . 19493 1 160 . 1 1 27 27 VAL HG23 H 1 0.817 0.000 . . . . . A 27 VAL HG23 . 19493 1 161 . 1 1 28 28 CYS H H 1 8.824 0.000 . . . . . A 28 CYS H . 19493 1 162 . 1 1 28 28 CYS HA H 1 4.693 0.000 . . . . . A 28 CYS HA . 19493 1 163 . 1 1 28 28 CYS HB2 H 1 3.146 0.000 . . . . . A 28 CYS HB2 . 19493 1 164 . 1 1 28 28 CYS HB3 H 1 3.146 0.000 . . . . . A 28 CYS HB3 . 19493 1 165 . 1 1 29 29 ASP H H 1 8.615 0.000 . . . . . A 29 ASP H . 19493 1 166 . 1 1 29 29 ASP HA H 1 4.933 0.000 . . . . . A 29 ASP HA . 19493 1 167 . 1 1 29 29 ASP HB2 H 1 2.942 0.000 . . . . . A 29 ASP HB2 . 19493 1 168 . 1 1 29 29 ASP HB3 H 1 2.582 0.000 . . . . . A 29 ASP HB3 . 19493 1 169 . 1 1 30 30 CYS H H 1 8.562 0.000 . . . . . A 30 CYS H . 19493 1 170 . 1 1 30 30 CYS HA H 1 5.780 0.000 . . . . . A 30 CYS HA . 19493 1 171 . 1 1 30 30 CYS HB2 H 1 2.724 0.000 . . . . . A 30 CYS HB2 . 19493 1 172 . 1 1 30 30 CYS HB3 H 1 2.574 0.000 . . . . . A 30 CYS HB3 . 19493 1 173 . 1 1 31 31 PHE H H 1 9.083 0.000 . . . . . A 31 PHE H . 19493 1 174 . 1 1 31 31 PHE HA H 1 4.755 0.000 . . . . . A 31 PHE HA . 19493 1 175 . 1 1 31 31 PHE HB2 H 1 3.107 0.000 . . . . . A 31 PHE HB2 . 19493 1 176 . 1 1 31 31 PHE HB3 H 1 2.975 0.000 . . . . . A 31 PHE HB3 . 19493 1 177 . 1 1 31 31 PHE HD1 H 1 6.947 0.000 . . . . . A 31 PHE HD1 . 19493 1 178 . 1 1 31 31 PHE HD2 H 1 6.947 0.000 . . . . . A 31 PHE HD2 . 19493 1 179 . 1 1 31 31 PHE HE1 H 1 7.179 0.000 . . . . . A 31 PHE HE1 . 19493 1 180 . 1 1 31 31 PHE HE2 H 1 7.179 0.000 . . . . . A 31 PHE HE2 . 19493 1 181 . 1 1 31 31 PHE HZ H 1 7.168 0.000 . . . . . A 31 PHE HZ . 19493 1 182 . 1 1 32 32 TYR H H 1 8.682 0.000 . . . . . A 32 TYR H . 19493 1 183 . 1 1 32 32 TYR HA H 1 4.938 0.000 . . . . . A 32 TYR HA . 19493 1 184 . 1 1 32 32 TYR HB2 H 1 2.938 0.000 . . . . . A 32 TYR HB2 . 19493 1 185 . 1 1 32 32 TYR HB3 H 1 2.766 0.000 . . . . . A 32 TYR HB3 . 19493 1 186 . 1 1 32 32 TYR HD1 H 1 7.037 0.000 . . . . . A 32 TYR HD1 . 19493 1 187 . 1 1 32 32 TYR HD2 H 1 7.037 0.000 . . . . . A 32 TYR HD2 . 19493 1 188 . 1 1 32 32 TYR HE1 H 1 6.632 0.000 . . . . . A 32 TYR HE1 . 19493 1 189 . 1 1 32 32 TYR HE2 H 1 6.632 0.000 . . . . . A 32 TYR HE2 . 19493 1 190 . 1 1 33 33 PRO HA H 1 4.482 0.000 . . . . . A 33 PRO HA . 19493 1 191 . 1 1 33 33 PRO HB2 H 1 1.930 0.000 . . . . . A 33 PRO HB2 . 19493 1 192 . 1 1 33 33 PRO HB3 H 1 2.358 0.000 . . . . . A 33 PRO HB3 . 19493 1 193 . 1 1 33 33 PRO HG2 H 1 1.971 0.000 . . . . . A 33 PRO HG2 . 19493 1 194 . 1 1 33 33 PRO HG3 H 1 1.851 0.000 . . . . . A 33 PRO HG3 . 19493 1 195 . 1 1 33 33 PRO HD2 H 1 3.823 0.000 . . . . . A 33 PRO HD2 . 19493 1 196 . 1 1 33 33 PRO HD3 H 1 3.529 0.000 . . . . . A 33 PRO HD3 . 19493 1 197 . 1 1 34 34 GLU H H 1 8.529 0.000 . . . . . A 34 GLU H . 19493 1 198 . 1 1 34 34 GLU HA H 1 4.300 0.000 . . . . . A 34 GLU HA . 19493 1 199 . 1 1 34 34 GLU HB2 H 1 1.997 0.000 . . . . . A 34 GLU HB2 . 19493 1 200 . 1 1 34 34 GLU HB3 H 1 2.149 0.000 . . . . . A 34 GLU HB3 . 19493 1 201 . 1 1 34 34 GLU HG2 H 1 2.448 0.000 . . . . . A 34 GLU HG2 . 19493 1 202 . 1 1 35 35 GLY H H 1 8.253 0.000 . . . . . A 35 GLY H . 19493 1 203 . 1 1 35 35 GLY HA2 H 1 3.774 0.000 . . . . . A 35 GLY HA2 . 19493 1 204 . 1 1 35 35 GLY HA3 H 1 4.213 0.000 . . . . . A 35 GLY HA3 . 19493 1 205 . 1 1 36 36 GLU H H 1 8.174 0.000 . . . . . A 36 GLU H . 19493 1 206 . 1 1 36 36 GLU HA H 1 4.214 0.000 . . . . . A 36 GLU HA . 19493 1 207 . 1 1 36 36 GLU HB2 H 1 2.059 0.000 . . . . . A 36 GLU HB2 . 19493 1 208 . 1 1 36 36 GLU HB3 H 1 1.908 0.000 . . . . . A 36 GLU HB3 . 19493 1 209 . 1 1 36 36 GLU HG2 H 1 2.280 0.000 . . . . . A 36 GLU HG2 . 19493 1 210 . 1 1 36 36 GLU HG3 H 1 2.355 0.000 . . . . . A 36 GLU HG3 . 19493 1 211 . 1 1 37 37 ASP H H 1 8.339 0.000 . . . . . A 37 ASP H . 19493 1 212 . 1 1 37 37 ASP HA H 1 4.507 0.000 . . . . . A 37 ASP HA . 19493 1 213 . 1 1 37 37 ASP HB2 H 1 2.754 0.000 . . . . . A 37 ASP HB2 . 19493 1 214 . 1 1 37 37 ASP HB3 H 1 2.754 0.000 . . . . . A 37 ASP HB3 . 19493 1 215 . 1 1 38 38 LYS H H 1 7.963 0.000 . . . . . A 38 LYS H . 19493 1 216 . 1 1 38 38 LYS HA H 1 4.450 0.000 . . . . . A 38 LYS HA . 19493 1 217 . 1 1 38 38 LYS HB2 H 1 1.909 0.000 . . . . . A 38 LYS HB2 . 19493 1 218 . 1 1 38 38 LYS HB3 H 1 1.754 0.000 . . . . . A 38 LYS HB3 . 19493 1 219 . 1 1 38 38 LYS HG2 H 1 1.408 0.000 . . . . . A 38 LYS HG2 . 19493 1 220 . 1 1 38 38 LYS HG3 H 1 1.291 0.000 . . . . . A 38 LYS HG3 . 19493 1 221 . 1 1 39 39 THR H H 1 7.944 0.000 . . . . . A 39 THR H . 19493 1 222 . 1 1 39 39 THR HA H 1 4.311 0.000 . . . . . A 39 THR HA . 19493 1 223 . 1 1 39 39 THR HB H 1 3.982 0.000 . . . . . A 39 THR HB . 19493 1 224 . 1 1 39 39 THR HG21 H 1 1.152 0.000 . . . . . A 39 THR HG21 . 19493 1 225 . 1 1 39 39 THR HG22 H 1 1.152 0.000 . . . . . A 39 THR HG22 . 19493 1 226 . 1 1 39 39 THR HG23 H 1 1.152 0.000 . . . . . A 39 THR HG23 . 19493 1 227 . 1 1 40 40 GLU H H 1 8.409 0.000 . . . . . A 40 GLU H . 19493 1 228 . 1 1 40 40 GLU HA H 1 3.887 0.000 . . . . . A 40 GLU HA . 19493 1 229 . 1 1 40 40 GLU HB2 H 1 1.586 0.000 . . . . . A 40 GLU HB2 . 19493 1 230 . 1 1 40 40 GLU HB3 H 1 1.550 0.000 . . . . . A 40 GLU HB3 . 19493 1 231 . 1 1 40 40 GLU HG2 H 1 1.611 0.000 . . . . . A 40 GLU HG2 . 19493 1 232 . 1 1 40 40 GLU HG3 H 1 1.611 0.000 . . . . . A 40 GLU HG3 . 19493 1 233 . 1 1 41 41 VAL H H 1 8.380 0.000 . . . . . A 41 VAL H . 19493 1 234 . 1 1 41 41 VAL HA H 1 4.050 0.000 . . . . . A 41 VAL HA . 19493 1 235 . 1 1 41 41 VAL HB H 1 1.286 0.000 . . . . . A 41 VAL HB . 19493 1 236 . 1 1 41 41 VAL HG11 H 1 0.719 0.000 . . . . . A 41 VAL HG11 . 19493 1 237 . 1 1 41 41 VAL HG12 H 1 0.719 0.000 . . . . . A 41 VAL HG12 . 19493 1 238 . 1 1 41 41 VAL HG13 H 1 0.719 0.000 . . . . . A 41 VAL HG13 . 19493 1 239 . 1 1 41 41 VAL HG21 H 1 0.586 0.000 . . . . . A 41 VAL HG21 . 19493 1 240 . 1 1 41 41 VAL HG22 H 1 0.586 0.000 . . . . . A 41 VAL HG22 . 19493 1 241 . 1 1 41 41 VAL HG23 H 1 0.586 0.000 . . . . . A 41 VAL HG23 . 19493 1 242 . 1 1 42 42 CYS H H 1 8.718 0.000 . . . . . A 42 CYS H . 19493 1 243 . 1 1 42 42 CYS HA H 1 5.754 0.000 . . . . . A 42 CYS HA . 19493 1 244 . 1 1 42 42 CYS HB2 H 1 2.788 0.000 . . . . . A 42 CYS HB2 . 19493 1 245 . 1 1 42 42 CYS HB3 H 1 2.659 0.000 . . . . . A 42 CYS HB3 . 19493 1 246 . 1 1 43 43 SER H H 1 8.833 0.000 . . . . . A 43 SER H . 19493 1 247 . 1 1 43 43 SER HA H 1 5.198 0.000 . . . . . A 43 SER HA . 19493 1 248 . 1 1 43 43 SER HB2 H 1 3.649 0.000 . . . . . A 43 SER HB2 . 19493 1 249 . 1 1 43 43 SER HB3 H 1 3.373 0.002 . . . . . A 43 SER HB3 . 19493 1 250 . 1 1 44 44 CYS H H 1 7.931 0.000 . . . . . A 44 CYS H . 19493 1 251 . 1 1 44 44 CYS HA H 1 5.215 0.000 . . . . . A 44 CYS HA . 19493 1 252 . 1 1 44 44 CYS HB2 H 1 3.046 0.000 . . . . . A 44 CYS HB2 . 19493 1 253 . 1 1 44 44 CYS HB3 H 1 2.581 0.000 . . . . . A 44 CYS HB3 . 19493 1 254 . 1 1 45 45 GLN H H 1 9.842 0.000 . . . . . A 45 GLN H . 19493 1 255 . 1 1 45 45 GLN HA H 1 4.655 0.000 . . . . . A 45 GLN HA . 19493 1 256 . 1 1 45 45 GLN HB2 H 1 1.633 0.000 . . . . . A 45 GLN HB2 . 19493 1 257 . 1 1 45 45 GLN HB3 H 1 2.249 0.000 . . . . . A 45 GLN HB3 . 19493 1 258 . 1 1 45 45 GLN HG2 H 1 2.474 0.000 . . . . . A 45 GLN HG2 . 19493 1 259 . 1 1 45 45 GLN HG3 H 1 2.410 0.000 . . . . . A 45 GLN HG3 . 19493 1 260 . 1 1 45 45 GLN HE21 H 1 6.401 0.000 . . . . . A 45 GLN HE21 . 19493 1 261 . 1 1 45 45 GLN HE22 H 1 7.394 0.000 . . . . . A 45 GLN HE22 . 19493 1 262 . 1 1 46 46 GLN H H 1 8.887 0.000 . . . . . A 46 GLN H . 19493 1 263 . 1 1 46 46 GLN HA H 1 4.727 0.000 . . . . . A 46 GLN HA . 19493 1 264 . 1 1 46 46 GLN HB2 H 1 1.914 0.000 . . . . . A 46 GLN HB2 . 19493 1 265 . 1 1 46 46 GLN HB3 H 1 2.092 0.000 . . . . . A 46 GLN HB3 . 19493 1 266 . 1 1 46 46 GLN HG2 H 1 2.386 0.000 . . . . . A 46 GLN HG2 . 19493 1 267 . 1 1 46 46 GLN HG3 H 1 2.386 0.000 . . . . . A 46 GLN HG3 . 19493 1 268 . 1 1 46 46 GLN HE21 H 1 6.859 0.000 . . . . . A 46 GLN HE21 . 19493 1 269 . 1 1 46 46 GLN HE22 H 1 6.716 0.000 . . . . . A 46 GLN HE22 . 19493 1 270 . 1 1 47 47 PRO HA H 1 4.390 0.000 . . . . . A 47 PRO HA . 19493 1 271 . 1 1 47 47 PRO HB2 H 1 1.883 0.000 . . . . . A 47 PRO HB2 . 19493 1 272 . 1 1 47 47 PRO HB3 H 1 2.246 0.000 . . . . . A 47 PRO HB3 . 19493 1 273 . 1 1 47 47 PRO HG2 H 1 1.993 0.000 . . . . . A 47 PRO HG2 . 19493 1 274 . 1 1 47 47 PRO HG3 H 1 1.906 0.000 . . . . . A 47 PRO HG3 . 19493 1 275 . 1 1 47 47 PRO HD2 H 1 3.991 0.000 . . . . . A 47 PRO HD2 . 19493 1 276 . 1 1 47 47 PRO HD3 H 1 3.743 0.000 . . . . . A 47 PRO HD3 . 19493 1 277 . 1 1 48 48 LYS H H 1 8.376 0.000 . . . . . A 48 LYS H . 19493 1 278 . 1 1 48 48 LYS HA H 1 4.242 0.000 . . . . . A 48 LYS HA . 19493 1 279 . 1 1 48 48 LYS HB2 H 1 1.770 0.000 . . . . . A 48 LYS HB2 . 19493 1 280 . 1 1 48 48 LYS HB3 H 1 1.706 0.000 . . . . . A 48 LYS HB3 . 19493 1 281 . 1 1 48 48 LYS HG2 H 1 1.440 0.000 . . . . . A 48 LYS HG2 . 19493 1 282 . 1 1 48 48 LYS HG3 H 1 1.390 0.000 . . . . . A 48 LYS HG3 . 19493 1 283 . 1 1 48 48 LYS HD2 H 1 1.650 0.000 . . . . . A 48 LYS HD2 . 19493 1 284 . 1 1 48 48 LYS HD3 H 1 1.650 0.000 . . . . . A 48 LYS HD3 . 19493 1 285 . 1 1 48 48 LYS HE2 H 1 2.961 0.000 . . . . . A 48 LYS HE2 . 19493 1 286 . 1 1 48 48 LYS HE3 H 1 2.961 0.000 . . . . . A 48 LYS HE3 . 19493 1 287 . 1 1 49 49 SER H H 1 8.187 0.000 . . . . . A 49 SER H . 19493 1 288 . 1 1 49 49 SER HA H 1 4.343 0.000 . . . . . A 49 SER HA . 19493 1 289 . 1 1 49 49 SER HB2 H 1 3.807 0.000 . . . . . A 49 SER HB2 . 19493 1 290 . 1 1 49 49 SER HB3 H 1 3.764 0.000 . . . . . A 49 SER HB3 . 19493 1 291 . 1 1 50 50 HIS H H 1 8.496 0.000 . . . . . A 50 HIS H . 19493 1 292 . 1 1 50 50 HIS HA H 1 4.677 0.000 . . . . . A 50 HIS HA . 19493 1 293 . 1 1 50 50 HIS HB2 H 1 3.220 0.000 . . . . . A 50 HIS HB2 . 19493 1 294 . 1 1 50 50 HIS HB3 H 1 3.081 0.000 . . . . . A 50 HIS HB3 . 19493 1 295 . 1 1 50 50 HIS HD2 H 1 7.216 0.000 . . . . . A 50 HIS HD2 . 19493 1 296 . 1 1 50 50 HIS HE1 H 1 8.552 0.000 . . . . . A 50 HIS HE1 . 19493 1 297 . 1 1 51 51 LYS H H 1 8.287 0.000 . . . . . A 51 LYS H . 19493 1 298 . 1 1 51 51 LYS HA H 1 4.264 0.000 . . . . . A 51 LYS HA . 19493 1 299 . 1 1 51 51 LYS HB2 H 1 1.737 0.000 . . . . . A 51 LYS HB2 . 19493 1 300 . 1 1 51 51 LYS HB3 H 1 1.696 0.000 . . . . . A 51 LYS HB3 . 19493 1 301 . 1 1 51 51 LYS HG2 H 1 1.390 0.000 . . . . . A 51 LYS HG2 . 19493 1 302 . 1 1 51 51 LYS HG3 H 1 1.336 0.000 . . . . . A 51 LYS HG3 . 19493 1 303 . 1 1 51 51 LYS HD2 H 1 1.640 0.000 . . . . . A 51 LYS HD2 . 19493 1 304 . 1 1 51 51 LYS HD3 H 1 1.640 0.000 . . . . . A 51 LYS HD3 . 19493 1 305 . 1 1 51 51 LYS HE2 H 1 2.954 0.000 . . . . . A 51 LYS HE2 . 19493 1 306 . 1 1 51 51 LYS HE3 H 1 2.954 0.000 . . . . . A 51 LYS HE3 . 19493 1 307 . 1 1 52 52 ILE H H 1 8.173 0.000 . . . . . A 52 ILE H . 19493 1 308 . 1 1 52 52 ILE HA H 1 4.100 0.000 . . . . . A 52 ILE HA . 19493 1 309 . 1 1 52 52 ILE HB H 1 1.795 0.000 . . . . . A 52 ILE HB . 19493 1 310 . 1 1 52 52 ILE HG12 H 1 1.429 0.000 . . . . . A 52 ILE HG12 . 19493 1 311 . 1 1 52 52 ILE HG13 H 1 1.136 0.000 . . . . . A 52 ILE HG13 . 19493 1 312 . 1 1 52 52 ILE HG21 H 1 0.870 0.000 . . . . . A 52 ILE HG21 . 19493 1 313 . 1 1 52 52 ILE HG22 H 1 0.870 0.000 . . . . . A 52 ILE HG22 . 19493 1 314 . 1 1 52 52 ILE HG23 H 1 0.870 0.000 . . . . . A 52 ILE HG23 . 19493 1 315 . 1 1 52 52 ILE HD11 H 1 0.806 0.000 . . . . . A 52 ILE HD11 . 19493 1 316 . 1 1 52 52 ILE HD12 H 1 0.806 0.000 . . . . . A 52 ILE HD12 . 19493 1 317 . 1 1 52 52 ILE HD13 H 1 0.806 0.000 . . . . . A 52 ILE HD13 . 19493 1 318 . 1 1 53 53 ALA H H 1 8.322 0.000 . . . . . A 53 ALA H . 19493 1 319 . 1 1 53 53 ALA HA H 1 4.284 0.000 . . . . . A 53 ALA HA . 19493 1 320 . 1 1 53 53 ALA HB1 H 1 1.331 0.000 . . . . . A 53 ALA HB1 . 19493 1 321 . 1 1 53 53 ALA HB2 H 1 1.331 0.000 . . . . . A 53 ALA HB2 . 19493 1 322 . 1 1 53 53 ALA HB3 H 1 1.331 0.000 . . . . . A 53 ALA HB3 . 19493 1 323 . 1 1 54 54 GLU H H 1 8.206 0.000 . . . . . A 54 GLU H . 19493 1 324 . 1 1 54 54 GLU HA H 1 4.272 0.000 . . . . . A 54 GLU HA . 19493 1 325 . 1 1 54 54 GLU HB2 H 1 2.015 0.001 . . . . . A 54 GLU HB2 . 19493 1 326 . 1 1 54 54 GLU HB3 H 1 1.912 0.000 . . . . . A 54 GLU HB3 . 19493 1 327 . 1 1 54 54 GLU HG2 H 1 2.383 0.000 . . . . . A 54 GLU HG2 . 19493 1 328 . 1 1 54 54 GLU HG3 H 1 2.383 0.000 . . . . . A 54 GLU HG3 . 19493 1 329 . 1 1 55 55 LYS H H 1 8.287 0.001 . . . . . A 55 LYS H . 19493 1 330 . 1 1 55 55 LYS HA H 1 4.270 0.000 . . . . . A 55 LYS HA . 19493 1 331 . 1 1 56 56 ILE H H 1 8.157 0.000 . . . . . A 56 ILE H . 19493 1 332 . 1 1 56 56 ILE HA H 1 4.108 0.000 . . . . . A 56 ILE HA . 19493 1 333 . 1 1 56 56 ILE HB H 1 1.812 0.000 . . . . . A 56 ILE HB . 19493 1 334 . 1 1 56 56 ILE HG12 H 1 1.149 0.000 . . . . . A 56 ILE HG12 . 19493 1 335 . 1 1 56 56 ILE HG13 H 1 1.445 0.000 . . . . . A 56 ILE HG13 . 19493 1 336 . 1 1 56 56 ILE HG21 H 1 0.828 0.000 . . . . . A 56 ILE HG21 . 19493 1 337 . 1 1 56 56 ILE HG22 H 1 0.828 0.000 . . . . . A 56 ILE HG22 . 19493 1 338 . 1 1 56 56 ILE HG23 H 1 0.828 0.000 . . . . . A 56 ILE HG23 . 19493 1 339 . 1 1 57 57 ILE H H 1 8.192 0.000 . . . . . A 57 ILE H . 19493 1 340 . 1 1 57 57 ILE HA H 1 4.122 0.000 . . . . . A 57 ILE HA . 19493 1 341 . 1 1 57 57 ILE HB H 1 1.811 0.000 . . . . . A 57 ILE HB . 19493 1 342 . 1 1 57 57 ILE HG12 H 1 1.138 0.000 . . . . . A 57 ILE HG12 . 19493 1 343 . 1 1 57 57 ILE HG21 H 1 0.838 0.000 . . . . . A 57 ILE HG21 . 19493 1 344 . 1 1 57 57 ILE HG22 H 1 0.838 0.000 . . . . . A 57 ILE HG22 . 19493 1 345 . 1 1 57 57 ILE HG23 H 1 0.838 0.000 . . . . . A 57 ILE HG23 . 19493 1 346 . 1 1 58 58 ASP H H 1 8.408 0.000 . . . . . A 58 ASP H . 19493 1 347 . 1 1 58 58 ASP HA H 1 4.640 0.000 . . . . . A 58 ASP HA . 19493 1 348 . 1 1 58 58 ASP HB2 H 1 2.800 0.000 . . . . . A 58 ASP HB2 . 19493 1 349 . 1 1 58 58 ASP HB3 H 1 2.683 0.000 . . . . . A 58 ASP HB3 . 19493 1 350 . 1 1 59 59 LYS H H 1 8.254 0.000 . . . . . A 59 LYS H . 19493 1 351 . 1 1 59 59 LYS HA H 1 4.218 0.000 . . . . . A 59 LYS HA . 19493 1 352 . 1 1 59 59 LYS HB2 H 1 1.811 0.000 . . . . . A 59 LYS HB2 . 19493 1 353 . 1 1 59 59 LYS HB3 H 1 1.710 0.000 . . . . . A 59 LYS HB3 . 19493 1 354 . 1 1 59 59 LYS HG2 H 1 1.396 0.000 . . . . . A 59 LYS HG2 . 19493 1 355 . 1 1 59 59 LYS HG3 H 1 1.396 0.000 . . . . . A 59 LYS HG3 . 19493 1 356 . 1 1 59 59 LYS HD2 H 1 1.649 0.000 . . . . . A 59 LYS HD2 . 19493 1 357 . 1 1 59 59 LYS HD3 H 1 1.649 0.000 . . . . . A 59 LYS HD3 . 19493 1 358 . 1 1 59 59 LYS HE2 H 1 2.964 0.000 . . . . . A 59 LYS HE2 . 19493 1 359 . 1 1 59 59 LYS HE3 H 1 2.964 0.000 . . . . . A 59 LYS HE3 . 19493 1 360 . 1 1 60 60 ALA H H 1 8.183 0.000 . . . . . A 60 ALA H . 19493 1 361 . 1 1 60 60 ALA HA H 1 4.262 0.000 . . . . . A 60 ALA HA . 19493 1 362 . 1 1 60 60 ALA HB1 H 1 1.363 0.000 . . . . . A 60 ALA HB1 . 19493 1 363 . 1 1 60 60 ALA HB2 H 1 1.363 0.000 . . . . . A 60 ALA HB2 . 19493 1 364 . 1 1 60 60 ALA HB3 H 1 1.363 0.000 . . . . . A 60 ALA HB3 . 19493 1 365 . 1 1 61 61 LYS H H 1 8.175 0.000 . . . . . A 61 LYS H . 19493 1 366 . 1 1 61 61 LYS HA H 1 4.335 0.000 . . . . . A 61 LYS HA . 19493 1 367 . 1 1 61 61 LYS HB2 H 1 1.829 0.000 . . . . . A 61 LYS HB2 . 19493 1 368 . 1 1 61 61 LYS HB3 H 1 1.657 0.000 . . . . . A 61 LYS HB3 . 19493 1 369 . 1 1 61 61 LYS HG2 H 1 1.443 0.000 . . . . . A 61 LYS HG2 . 19493 1 370 . 1 1 61 61 LYS HG3 H 1 1.855 0.000 . . . . . A 61 LYS HG3 . 19493 1 371 . 1 1 62 62 THR H H 1 8.105 0.000 . . . . . A 62 THR H . 19493 1 372 . 1 1 62 62 THR HA H 1 4.374 0.000 . . . . . A 62 THR HA . 19493 1 373 . 1 1 62 62 THR HB H 1 4.207 0.000 . . . . . A 62 THR HB . 19493 1 374 . 1 1 62 62 THR HG21 H 1 1.173 0.000 . . . . . A 62 THR HG21 . 19493 1 375 . 1 1 62 62 THR HG22 H 1 1.173 0.000 . . . . . A 62 THR HG22 . 19493 1 376 . 1 1 62 62 THR HG23 H 1 1.173 0.000 . . . . . A 62 THR HG23 . 19493 1 377 . 1 1 63 63 THR H H 1 8.068 0.000 . . . . . A 63 THR H . 19493 1 378 . 1 1 63 63 THR HA H 1 4.334 0.000 . . . . . A 63 THR HA . 19493 1 379 . 1 1 63 63 THR HB H 1 4.190 0.000 . . . . . A 63 THR HB . 19493 1 380 . 1 1 63 63 THR HG21 H 1 1.185 0.000 . . . . . A 63 THR HG21 . 19493 1 381 . 1 1 63 63 THR HG22 H 1 1.185 0.000 . . . . . A 63 THR HG22 . 19493 1 382 . 1 1 63 63 THR HG23 H 1 1.185 0.000 . . . . . A 63 THR HG23 . 19493 1 383 . 1 1 64 64 LEU H H 1 8.122 0.000 . . . . . A 64 LEU H . 19493 1 384 . 1 1 64 64 LEU HA H 1 4.262 0.000 . . . . . A 64 LEU HA . 19493 1 385 . 1 1 64 64 LEU HB2 H 1 1.596 0.000 . . . . . A 64 LEU HB2 . 19493 1 386 . 1 1 64 64 LEU HB3 H 1 1.596 0.000 . . . . . A 64 LEU HB3 . 19493 1 387 . 1 1 64 64 LEU HG H 1 1.362 0.000 . . . . . A 64 LEU HG . 19493 1 388 . 1 1 64 64 LEU HD11 H 1 0.878 0.000 . . . . . A 64 LEU HD11 . 19493 1 389 . 1 1 64 64 LEU HD12 H 1 0.878 0.000 . . . . . A 64 LEU HD12 . 19493 1 390 . 1 1 64 64 LEU HD13 H 1 0.878 0.000 . . . . . A 64 LEU HD13 . 19493 1 391 . 1 1 64 64 LEU HD21 H 1 0.829 0.000 . . . . . A 64 LEU HD21 . 19493 1 392 . 1 1 64 64 LEU HD22 H 1 0.829 0.000 . . . . . A 64 LEU HD22 . 19493 1 393 . 1 1 64 64 LEU HD23 H 1 0.829 0.000 . . . . . A 64 LEU HD23 . 19493 1 stop_ save_