data_4585 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4585 _Entry.Title ; Solution Structure of BmP02, a new Potassium channel Blocker from the Venom of the Chinese Scorpion Buthus martensi Karsch ; _Entry.Type . _Entry.Version_type original _Entry.Submission_date 2000-05-05 _Entry.Accession_date 2000-09-07 _Entry.Last_release_date 2000-12-05 _Entry.Original_release_date 2000-12-05 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Y. Xu . Q. . 4585 2 J. Wu . H. . 4585 3 J. Pei . M. . 4585 4 Y. Shi . Y. . 4585 5 Y. Ji . H. . 4585 6 Q. Tong . C. . 4585 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 4585 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 162 4585 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 . . 2000-12-05 2000-05-05 original author . 4585 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4585 _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 ; Solution Structure of BmP02, a new Potassium channel Blocker from the Venom of the Chinese Scorpion Buthus martensi Karsch ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full Biochemistry _Citation.Journal_volume 39 _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 13669 _Citation.Page_last 13675 _Citation.Year 2000 _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 Y. Xu . Q. . 4585 1 2 J. Wu . H. . 4585 1 3 J. Pei . M. . 4585 1 4 Y. Shi . Y. . 4585 1 5 Y. Ji . H. . 4585 1 6 Q. Tong . C. . 4585 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID HELIX 4585 1 SHEET 4585 1 stop_ save_ save_ref_CNS _Citation.Sf_category citations _Citation.Sf_framecode ref_CNS _Citation.Entry_ID 4585 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 98437621 _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; Crystallography & NMR system: A new software suite for macromolecular structure determination. ; _Citation.Status . _Citation.Type . _Citation.Journal_abbrev 'Acta Crystallogr D Biol Crystallogr.' _Citation.Journal_name_full . _Citation.Journal_volume 54 _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 905 _Citation.Page_last 921 _Citation.Year 1998 _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 A. Brunger . T. . 4585 2 2 P. Adams . D. . 4585 2 3 G. Clore . M. . 4585 2 4 W. DeLano . L. . 4585 2 5 P. Gros . . . 4585 2 6 R. Grosse-Kunstleve . W. . 4585 2 7 J. Jiang . S. . 4585 2 8 J. Kuszewski . . . 4585 2 9 M. Nilges . . . 4585 2 10 N. Pannu . S. . 4585 2 11 R. Read . J. . 4585 2 12 L. Rice . M. . 4585 2 13 T. Simonson . . . 4585 2 14 G. Warren . L. . 4585 2 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Structure calculation' 4585 2 'Structure analysis' 4585 2 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_BmP02 _Assembly.Sf_category assembly _Assembly.Sf_framecode system_BmP02 _Assembly.Entry_ID 4585 _Assembly.ID 1 _Assembly.Name 'BMP02 NEUROTOXIN' _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 4585 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 'BMP02 NEUROTOXIN' 1 $BmP02 . . . native . . . . . 4585 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 3 3 SG . 1 . 1 CYS 19 19 SG . . . . . . . . . . 4585 1 2 disulfide single . 1 . 1 CYS 6 6 SG . 1 . 1 CYS 24 24 SG . . . . . . . . . . 4585 1 3 disulfide single . 1 . 1 CYS 10 10 SG . 1 . 1 CYS 26 26 SG . . . . . . . . . . 4585 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 1DU9 . 'A Chain A, Solution Structure Of Bmp02, A Natural Scorpion Toxin Which Blocks Apamin-Sensitive Calcium-Activated Potassium Channels, 25 Structures' . . . . 4585 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'BMP02 NEUROTOXIN' system 4585 1 BmP02 abbreviation 4585 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'potassium channel blocker' 4585 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_BmP02 _Entity.Sf_category entity _Entity.Sf_framecode BmP02 _Entity.Entry_ID 4585 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'BMP02 NEUROTOXIN' _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 ; VGCEECPMHCKGKNAKPTCD DGVCNCNV ; _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 28 _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 2015-11-24 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 1DU9 . "Solution Structure Of Bmp02, A Natural Scorpion Toxin Which Blocks Apamin-Sensitive Calcium-Activated Potassium Channels, 25 St" . . . . . 100.00 28 100.00 100.00 6.62e-10 . . . . 4585 1 2 no GB AAF31296 . "toxin P02P [Mesobuthus martensii]" . . . . . 100.00 56 100.00 100.00 5.13e-11 . . . . 4585 1 3 no GB AAP43906 . "potassium-channel inhibitor precursor KK6 [Mesobuthus martensii]" . . . . . 100.00 56 100.00 100.00 5.13e-11 . . . . 4585 1 4 no SP Q9NJP7 . "RecName: Full=Potassium channel toxin alpha-KTx 9.1; AltName: Full=BmKK6; AltName: Full=Neurotoxin BmP02; AltName: Full=Potassi" . . . . . 100.00 56 100.00 100.00 5.13e-11 . . . . 4585 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'BMP02 NEUROTOXIN' common 4585 1 'BMP02 NEUROTOXIN' abbreviation 4585 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 . VAL . 4585 1 2 . GLY . 4585 1 3 . CYS . 4585 1 4 . GLU . 4585 1 5 . GLU . 4585 1 6 . CYS . 4585 1 7 . PRO . 4585 1 8 . MET . 4585 1 9 . HIS . 4585 1 10 . CYS . 4585 1 11 . LYS . 4585 1 12 . GLY . 4585 1 13 . LYS . 4585 1 14 . ASN . 4585 1 15 . ALA . 4585 1 16 . LYS . 4585 1 17 . PRO . 4585 1 18 . THR . 4585 1 19 . CYS . 4585 1 20 . ASP . 4585 1 21 . ASP . 4585 1 22 . GLY . 4585 1 23 . VAL . 4585 1 24 . CYS . 4585 1 25 . ASN . 4585 1 26 . CYS . 4585 1 27 . ASN . 4585 1 28 . VAL . 4585 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 . VAL 1 1 4585 1 . GLY 2 2 4585 1 . CYS 3 3 4585 1 . GLU 4 4 4585 1 . GLU 5 5 4585 1 . CYS 6 6 4585 1 . PRO 7 7 4585 1 . MET 8 8 4585 1 . HIS 9 9 4585 1 . CYS 10 10 4585 1 . LYS 11 11 4585 1 . GLY 12 12 4585 1 . LYS 13 13 4585 1 . ASN 14 14 4585 1 . ALA 15 15 4585 1 . LYS 16 16 4585 1 . PRO 17 17 4585 1 . THR 18 18 4585 1 . CYS 19 19 4585 1 . ASP 20 20 4585 1 . ASP 21 21 4585 1 . GLY 22 22 4585 1 . VAL 23 23 4585 1 . CYS 24 24 4585 1 . ASN 25 25 4585 1 . CYS 26 26 4585 1 . ASN 27 27 4585 1 . VAL 28 28 4585 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 4585 _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 $BmP02 . 34649 organism . 'Buthus martensii' 'Chinese scorpion' . . Eukaryota Metazoa Buthus martensii . . . . . . . . . . . . . . . . . . . . . 4585 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 4585 _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 $BmP02 . 'purified from the natural source' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4585 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 4585 _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 'BMP02 NEUROTOXIN' . . . 1 $BmP02 . . 3.0 2.0 4.0 mM . . . . 4585 1 2 H2O . . . . . . . 90 . . % . . . . 4585 1 3 D2O . . . . . . . 10 . . % . . . . 4585 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 4585 _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 'BMP02 NEUROTOXIN' . . . 1 $BmP02 . . 3.0 2.0 4.0 mM . . . . 4585 2 2 D2O . . . . . . . 100 . . % . . . . 4585 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 4585 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 4.0 0.3 n/a 4585 1 temperature 300 1 K 4585 1 'ionic strength' 10 . mM 4585 1 pressure 1 0.01 atm 4585 1 stop_ save_ ############################ # Computer software used # ############################ save_CNSSOLVE _Software.Sf_category software _Software.Sf_framecode CNSSOLVE _Software.Entry_ID 4585 _Software.ID 1 _Software.Name CNSSOLVE _Software.Version 0.9a _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure calculation' 4585 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $ref_CNS 4585 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 4585 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 4585 _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 DMX . 500 . . . 4585 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 4585 _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 . . . . . . . . . . . . . . . . 4585 1 2 DQF-COSY . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4585 1 3 TOCSY . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4585 1 stop_ save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 4585 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '2D NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $CNSSOLVE _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 4585 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name DQF-COSY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $CNSSOLVE _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 4585 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name TOCSY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $CNSSOLVE _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_ref_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_ref_1 _Chem_shift_reference.Entry_ID 4585 _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 H2O 'water protons' . . . . ppm 4.73 internal direct . internal . parallel_to_Bo . . . . . . 4585 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 4585 _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_ref_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 $sample_1 . 4585 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 VAL HA H 1 3.822 0.01 . 1 . . . . . . . . 4585 1 2 . 1 1 1 1 VAL HB H 1 2.102 0.01 . 1 . . . . . . . . 4585 1 3 . 1 1 1 1 VAL HG11 H 1 0.930 0.01 . 2 . . . . . . . . 4585 1 4 . 1 1 1 1 VAL HG12 H 1 0.930 0.01 . 2 . . . . . . . . 4585 1 5 . 1 1 1 1 VAL HG13 H 1 0.930 0.01 . 2 . . . . . . . . 4585 1 6 . 1 1 1 1 VAL HG21 H 1 0.843 0.01 . 2 . . . . . . . . 4585 1 7 . 1 1 1 1 VAL HG22 H 1 0.843 0.01 . 2 . . . . . . . . 4585 1 8 . 1 1 1 1 VAL HG23 H 1 0.843 0.01 . 2 . . . . . . . . 4585 1 9 . 1 1 2 2 GLY H H 1 8.645 0.01 . 1 . . . . . . . . 4585 1 10 . 1 1 2 2 GLY HA2 H 1 4.234 0.01 . 2 . . . . . . . . 4585 1 11 . 1 1 2 2 GLY HA3 H 1 4.012 0.01 . 2 . . . . . . . . 4585 1 12 . 1 1 3 3 CYS H H 1 8.561 0.01 . 1 . . . . . . . . 4585 1 13 . 1 1 3 3 CYS HA H 1 4.414 0.01 . 1 . . . . . . . . 4585 1 14 . 1 1 3 3 CYS HB2 H 1 3.224 0.01 . 2 . . . . . . . . 4585 1 15 . 1 1 3 3 CYS HB3 H 1 2.966 0.01 . 2 . . . . . . . . 4585 1 16 . 1 1 4 4 GLU H H 1 8.759 0.01 . 1 . . . . . . . . 4585 1 17 . 1 1 4 4 GLU HA H 1 4.136 0.01 . 1 . . . . . . . . 4585 1 18 . 1 1 4 4 GLU HB2 H 1 2.057 0.01 . 1 . . . . . . . . 4585 1 19 . 1 1 4 4 GLU HB3 H 1 2.057 0.01 . 1 . . . . . . . . 4585 1 20 . 1 1 4 4 GLU HG2 H 1 2.455 0.01 . 1 . . . . . . . . 4585 1 21 . 1 1 4 4 GLU HG3 H 1 2.455 0.01 . 1 . . . . . . . . 4585 1 22 . 1 1 5 5 GLU H H 1 8.056 0.01 . 1 . . . . . . . . 4585 1 23 . 1 1 5 5 GLU HA H 1 4.428 0.01 . 1 . . . . . . . . 4585 1 24 . 1 1 5 5 GLU HB2 H 1 1.933 0.01 . 1 . . . . . . . . 4585 1 25 . 1 1 5 5 GLU HB3 H 1 2.197 0.01 . 1 . . . . . . . . 4585 1 26 . 1 1 5 5 GLU HG2 H 1 2.408 0.01 . 1 . . . . . . . . 4585 1 27 . 1 1 5 5 GLU HG3 H 1 2.408 0.01 . 1 . . . . . . . . 4585 1 28 . 1 1 6 6 CYS H H 1 7.847 0.01 . 1 . . . . . . . . 4585 1 29 . 1 1 6 6 CYS HA H 1 4.829 0.03 . 1 . . . . . . . . 4585 1 30 . 1 1 6 6 CYS HB2 H 1 3.027 0.01 . 1 . . . . . . . . 4585 1 31 . 1 1 6 6 CYS HB3 H 1 3.027 0.01 . 1 . . . . . . . . 4585 1 32 . 1 1 7 7 PRO HA H 1 4.204 0.01 . 1 . . . . . . . . 4585 1 33 . 1 1 7 7 PRO HB2 H 1 2.328 0.01 . 2 . . . . . . . . 4585 1 34 . 1 1 7 7 PRO HB3 H 1 1.856 0.01 . 2 . . . . . . . . 4585 1 35 . 1 1 7 7 PRO HG2 H 1 2.075 0.01 . 2 . . . . . . . . 4585 1 36 . 1 1 7 7 PRO HG3 H 1 1.933 0.01 . 2 . . . . . . . . 4585 1 37 . 1 1 7 7 PRO HD2 H 1 3.746 0.01 . 2 . . . . . . . . 4585 1 38 . 1 1 7 7 PRO HD3 H 1 3.572 0.01 . 2 . . . . . . . . 4585 1 39 . 1 1 8 8 MET H H 1 7.812 0.01 . 1 . . . . . . . . 4585 1 40 . 1 1 8 8 MET HA H 1 4.244 0.01 . 1 . . . . . . . . 4585 1 41 . 1 1 8 8 MET HB2 H 1 2.025 0.01 . 1 . . . . . . . . 4585 1 42 . 1 1 8 8 MET HB3 H 1 2.025 0.01 . 1 . . . . . . . . 4585 1 43 . 1 1 8 8 MET HG2 H 1 2.581 0.01 . 2 . . . . . . . . 4585 1 44 . 1 1 8 8 MET HG3 H 1 2.533 0.01 . 2 . . . . . . . . 4585 1 45 . 1 1 8 8 MET HE1 H 1 2.020 0.01 . 1 . . . . . . . . 4585 1 46 . 1 1 8 8 MET HE2 H 1 2.020 0.01 . 1 . . . . . . . . 4585 1 47 . 1 1 8 8 MET HE3 H 1 2.020 0.01 . 1 . . . . . . . . 4585 1 48 . 1 1 9 9 HIS H H 1 8.107 0.01 . 1 . . . . . . . . 4585 1 49 . 1 1 9 9 HIS HA H 1 4.607 0.01 . 1 . . . . . . . . 4585 1 50 . 1 1 9 9 HIS HB2 H 1 3.404 0.01 . 2 . . . . . . . . 4585 1 51 . 1 1 9 9 HIS HB3 H 1 3.190 0.01 . 2 . . . . . . . . 4585 1 52 . 1 1 9 9 HIS HD2 H 1 7.176 0.01 . 1 . . . . . . . . 4585 1 53 . 1 1 9 9 HIS HE1 H 1 8.679 0.01 . 1 . . . . . . . . 4585 1 54 . 1 1 10 10 CYS H H 1 8.115 0.01 . 1 . . . . . . . . 4585 1 55 . 1 1 10 10 CYS HA H 1 4.771 0.03 . 1 . . . . . . . . 4585 1 56 . 1 1 10 10 CYS HB2 H 1 3.129 0.01 . 2 . . . . . . . . 4585 1 57 . 1 1 10 10 CYS HB3 H 1 2.615 0.01 . 2 . . . . . . . . 4585 1 58 . 1 1 11 11 LYS H H 1 8.110 0.01 . 1 . . . . . . . . 4585 1 59 . 1 1 11 11 LYS HA H 1 4.254 0.01 . 1 . . . . . . . . 4585 1 60 . 1 1 11 11 LYS HB2 H 1 1.823 0.01 . 1 . . . . . . . . 4585 1 61 . 1 1 11 11 LYS HB3 H 1 1.823 0.01 . 1 . . . . . . . . 4585 1 62 . 1 1 11 11 LYS HE2 H 1 2.974 0.01 . 1 . . . . . . . . 4585 1 63 . 1 1 11 11 LYS HE3 H 1 2.974 0.01 . 1 . . . . . . . . 4585 1 64 . 1 1 11 11 LYS HZ1 H 1 7.472 0.01 . 1 . . . . . . . . 4585 1 65 . 1 1 11 11 LYS HZ2 H 1 7.472 0.01 . 1 . . . . . . . . 4585 1 66 . 1 1 11 11 LYS HZ3 H 1 7.472 0.01 . 1 . . . . . . . . 4585 1 67 . 1 1 12 12 GLY H H 1 8.478 0.01 . 1 . . . . . . . . 4585 1 68 . 1 1 12 12 GLY HA2 H 1 4.078 0.01 . 2 . . . . . . . . 4585 1 69 . 1 1 12 12 GLY HA3 H 1 3.822 0.01 . 2 . . . . . . . . 4585 1 70 . 1 1 13 13 LYS H H 1 8.156 0.01 . 1 . . . . . . . . 4585 1 71 . 1 1 13 13 LYS HA H 1 4.233 0.01 . 1 . . . . . . . . 4585 1 72 . 1 1 13 13 LYS HB2 H 1 1.786 0.01 . 2 . . . . . . . . 4585 1 73 . 1 1 13 13 LYS HB3 H 1 1.724 0.01 . 2 . . . . . . . . 4585 1 74 . 1 1 13 13 LYS HG2 H 1 1.356 0.01 . 1 . . . . . . . . 4585 1 75 . 1 1 13 13 LYS HG3 H 1 1.356 0.01 . 1 . . . . . . . . 4585 1 76 . 1 1 13 13 LYS HD2 H 1 1.623 0.01 . 1 . . . . . . . . 4585 1 77 . 1 1 13 13 LYS HD3 H 1 1.623 0.01 . 1 . . . . . . . . 4585 1 78 . 1 1 13 13 LYS HE2 H 1 2.939 0.01 . 1 . . . . . . . . 4585 1 79 . 1 1 13 13 LYS HE3 H 1 2.939 0.01 . 1 . . . . . . . . 4585 1 80 . 1 1 14 14 ASN H H 1 8.545 0.01 . 1 . . . . . . . . 4585 1 81 . 1 1 14 14 ASN HA H 1 4.585 0.01 . 1 . . . . . . . . 4585 1 82 . 1 1 14 14 ASN HB2 H 1 2.866 0.01 . 2 . . . . . . . . 4585 1 83 . 1 1 14 14 ASN HB3 H 1 2.756 0.01 . 2 . . . . . . . . 4585 1 84 . 1 1 14 14 ASN HD21 H 1 7.520 0.01 . 2 . . . . . . . . 4585 1 85 . 1 1 14 14 ASN HD22 H 1 6.864 0.01 . 2 . . . . . . . . 4585 1 86 . 1 1 15 15 ALA H H 1 7.590 0.01 . 1 . . . . . . . . 4585 1 87 . 1 1 15 15 ALA HA H 1 4.307 0.01 . 1 . . . . . . . . 4585 1 88 . 1 1 15 15 ALA HB1 H 1 1.220 0.01 . 1 . . . . . . . . 4585 1 89 . 1 1 15 15 ALA HB2 H 1 1.220 0.01 . 1 . . . . . . . . 4585 1 90 . 1 1 15 15 ALA HB3 H 1 1.220 0.01 . 1 . . . . . . . . 4585 1 91 . 1 1 16 16 LYS H H 1 8.364 0.01 . 1 . . . . . . . . 4585 1 92 . 1 1 16 16 LYS HA H 1 4.725 0.03 . 1 . . . . . . . . 4585 1 93 . 1 1 16 16 LYS HB2 H 1 1.763 0.01 . 1 . . . . . . . . 4585 1 94 . 1 1 16 16 LYS HB3 H 1 1.656 0.01 . 1 . . . . . . . . 4585 1 95 . 1 1 16 16 LYS HG2 H 1 1.388 0.01 . 1 . . . . . . . . 4585 1 96 . 1 1 16 16 LYS HG3 H 1 1.388 0.01 . 1 . . . . . . . . 4585 1 97 . 1 1 16 16 LYS HE2 H 1 2.955 0.01 . 1 . . . . . . . . 4585 1 98 . 1 1 16 16 LYS HE3 H 1 2.955 0.01 . 1 . . . . . . . . 4585 1 99 . 1 1 17 17 PRO HA H 1 4.870 0.03 . 1 . . . . . . . . 4585 1 100 . 1 1 17 17 PRO HB2 H 1 2.041 0.01 . 2 . . . . . . . . 4585 1 101 . 1 1 17 17 PRO HB3 H 1 1.836 0.01 . 2 . . . . . . . . 4585 1 102 . 1 1 17 17 PRO HD2 H 1 3.654 0.01 . 1 . . . . . . . . 4585 1 103 . 1 1 17 17 PRO HD3 H 1 3.654 0.01 . 1 . . . . . . . . 4585 1 104 . 1 1 18 18 THR H H 1 8.694 0.01 . 1 . . . . . . . . 4585 1 105 . 1 1 18 18 THR HA H 1 4.455 0.01 . 1 . . . . . . . . 4585 1 106 . 1 1 18 18 THR HB H 1 4.122 0.01 . 1 . . . . . . . . 4585 1 107 . 1 1 18 18 THR HG21 H 1 1.125 0.01 . 1 . . . . . . . . 4585 1 108 . 1 1 18 18 THR HG22 H 1 1.125 0.01 . 1 . . . . . . . . 4585 1 109 . 1 1 18 18 THR HG23 H 1 1.125 0.01 . 1 . . . . . . . . 4585 1 110 . 1 1 19 19 CYS H H 1 8.768 0.01 . 1 . . . . . . . . 4585 1 111 . 1 1 19 19 CYS HA H 1 5.082 0.01 . 1 . . . . . . . . 4585 1 112 . 1 1 19 19 CYS HB2 H 1 3.036 0.01 . 1 . . . . . . . . 4585 1 113 . 1 1 19 19 CYS HB3 H 1 3.036 0.01 . 1 . . . . . . . . 4585 1 114 . 1 1 20 20 ASP H H 1 8.755 0.01 . 1 . . . . . . . . 4585 1 115 . 1 1 20 20 ASP HA H 1 4.912 0.01 . 1 . . . . . . . . 4585 1 116 . 1 1 20 20 ASP HB2 H 1 2.671 0.01 . 1 . . . . . . . . 4585 1 117 . 1 1 20 20 ASP HB3 H 1 2.833 0.01 . 1 . . . . . . . . 4585 1 118 . 1 1 21 21 ASP H H 1 9.420 0.01 . 1 . . . . . . . . 4585 1 119 . 1 1 21 21 ASP HA H 1 4.395 0.01 . 1 . . . . . . . . 4585 1 120 . 1 1 21 21 ASP HB2 H 1 2.686 0.01 . 1 . . . . . . . . 4585 1 121 . 1 1 21 21 ASP HB3 H 1 3.096 0.01 . 1 . . . . . . . . 4585 1 122 . 1 1 22 22 GLY H H 1 7.851 0.01 . 1 . . . . . . . . 4585 1 123 . 1 1 22 22 GLY HA2 H 1 4.126 0.01 . 2 . . . . . . . . 4585 1 124 . 1 1 22 22 GLY HA3 H 1 3.583 0.01 . 2 . . . . . . . . 4585 1 125 . 1 1 23 23 VAL H H 1 7.491 0.01 . 1 . . . . . . . . 4585 1 126 . 1 1 23 23 VAL HA H 1 4.179 0.01 . 1 . . . . . . . . 4585 1 127 . 1 1 23 23 VAL HB H 1 2.044 0.01 . 1 . . . . . . . . 4585 1 128 . 1 1 23 23 VAL HG11 H 1 0.855 0.01 . 1 . . . . . . . . 4585 1 129 . 1 1 23 23 VAL HG12 H 1 0.855 0.01 . 1 . . . . . . . . 4585 1 130 . 1 1 23 23 VAL HG13 H 1 0.855 0.01 . 1 . . . . . . . . 4585 1 131 . 1 1 23 23 VAL HG21 H 1 0.855 0.01 . 1 . . . . . . . . 4585 1 132 . 1 1 23 23 VAL HG22 H 1 0.855 0.01 . 1 . . . . . . . . 4585 1 133 . 1 1 23 23 VAL HG23 H 1 0.855 0.01 . 1 . . . . . . . . 4585 1 134 . 1 1 24 24 CYS H H 1 8.643 0.01 . 1 . . . . . . . . 4585 1 135 . 1 1 24 24 CYS HA H 1 4.861 0.01 . 1 . . . . . . . . 4585 1 136 . 1 1 24 24 CYS HB2 H 1 2.859 0.01 . 2 . . . . . . . . 4585 1 137 . 1 1 24 24 CYS HB3 H 1 2.739 0.01 . 2 . . . . . . . . 4585 1 138 . 1 1 25 25 ASN H H 1 9.121 0.01 . 1 . . . . . . . . 4585 1 139 . 1 1 25 25 ASN HA H 1 4.936 0.01 . 1 . . . . . . . . 4585 1 140 . 1 1 25 25 ASN HB2 H 1 2.833 0.01 . 2 . . . . . . . . 4585 1 141 . 1 1 25 25 ASN HB3 H 1 2.629 0.01 . 2 . . . . . . . . 4585 1 142 . 1 1 25 25 ASN HD21 H 1 7.360 0.01 . 2 . . . . . . . . 4585 1 143 . 1 1 25 25 ASN HD22 H 1 6.860 0.01 . 2 . . . . . . . . 4585 1 144 . 1 1 26 26 CYS H H 1 8.800 0.01 . 1 . . . . . . . . 4585 1 145 . 1 1 26 26 CYS HA H 1 4.837 0.01 . 1 . . . . . . . . 4585 1 146 . 1 1 26 26 CYS HB2 H 1 3.057 0.01 . 1 . . . . . . . . 4585 1 147 . 1 1 26 26 CYS HB3 H 1 2.814 0.01 . 1 . . . . . . . . 4585 1 148 . 1 1 27 27 ASN H H 1 8.621 0.01 . 1 . . . . . . . . 4585 1 149 . 1 1 27 27 ASN HA H 1 4.663 0.01 . 1 . . . . . . . . 4585 1 150 . 1 1 27 27 ASN HB2 H 1 2.792 0.01 . 1 . . . . . . . . 4585 1 151 . 1 1 27 27 ASN HB3 H 1 2.792 0.01 . 1 . . . . . . . . 4585 1 152 . 1 1 27 27 ASN HD21 H 1 7.590 0.01 . 2 . . . . . . . . 4585 1 153 . 1 1 27 27 ASN HD22 H 1 7.000 0.01 . 2 . . . . . . . . 4585 1 154 . 1 1 28 28 VAL H H 1 7.967 0.01 . 1 . . . . . . . . 4585 1 155 . 1 1 28 28 VAL HA H 1 4.160 0.01 . 1 . . . . . . . . 4585 1 156 . 1 1 28 28 VAL HB H 1 2.110 0.01 . 1 . . . . . . . . 4585 1 157 . 1 1 28 28 VAL HG11 H 1 0.863 0.01 . 1 . . . . . . . . 4585 1 158 . 1 1 28 28 VAL HG12 H 1 0.863 0.01 . 1 . . . . . . . . 4585 1 159 . 1 1 28 28 VAL HG13 H 1 0.863 0.01 . 1 . . . . . . . . 4585 1 160 . 1 1 28 28 VAL HG21 H 1 0.863 0.01 . 1 . . . . . . . . 4585 1 161 . 1 1 28 28 VAL HG22 H 1 0.863 0.01 . 1 . . . . . . . . 4585 1 162 . 1 1 28 28 VAL HG23 H 1 0.863 0.01 . 1 . . . . . . . . 4585 1 stop_ save_