data_5652 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5652 _Entry.Title ; 1H Chemical Shift Assignments for CnErg1 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2003-01-08 _Entry.Accession_date 2003-01-09 _Entry.Last_release_date 2003-01-09 _Entry.Original_release_date 2003-01-09 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Allan Torres . M. . . 5652 2 Paramjit Bansal . S. . . 5652 3 Paul Alewood . F. . . 5652 4 Jane Bursill . A. . . 5652 5 Philip Kuchel . W. . . 5652 6 Jamie Vandenberg . I. . . 5652 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 5652 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 233 5652 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 . . 2003-03-25 . original BMRB . 5652 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5652 _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 CnErg1 (Ergtoxin), a HERG Specific Scorpion Toxin ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'FEBS Lett.' _Citation.Journal_name_full . _Citation.Journal_volume 539 _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 138 _Citation.Page_last 142 _Citation.Year 2003 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Allan Torres . M. . . 5652 1 2 Paramjit Bansal . S. . . 5652 1 3 Paul Alewood . F. . . 5652 1 4 Jane Bursill . A. . . 5652 1 5 Philip Kuchel . W. . . 5652 1 6 Jamie Vandenberg . I. . . 5652 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID CneErg1 5652 1 Ergtoxin 5652 1 'scorpion toxin' 5652 1 stop_ save_ save_ref_1 _Citation.Sf_category citations _Citation.Sf_framecode ref_1 _Citation.Entry_ID 5652 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 10224238 _Citation.Full_citation ; Gurrola GB, Rosati B, Rocchetti M, Pimienta G, Zaza A, Arcangeli A, Olivotto M, Possani LD, Wanke E. A toxin to nervous, cardiac, and endocrine ERG K+ channels isolated from Centruroides noxius scorpion venom. FASEB J. 1999 May;13(8):953-62. ; _Citation.Title ; A toxin to nervous, cardiac, and endocrine ERG K+ channels isolated from Centruroides noxius scorpion venom. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'FASEB J.' _Citation.Journal_name_full 'The FASEB journal : official publication of the Federation of American Societies for Experimental Biology' _Citation.Journal_volume 13 _Citation.Journal_issue 8 _Citation.Journal_ASTM . _Citation.Journal_ISSN 0892-6638 _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 953 _Citation.Page_last 962 _Citation.Year 1999 _Citation.Details ; Toxins isolated from a variety of venoms are tools for probing the physiological function and structure of ion channels. The ether-a-go-go-related genes (erg) codify for the K+ channels (ERG), which are crucial in neurons and are impaired in human long-QT syndrome and Drosophila 'seizure' mutants. We have isolated a peptide from the scorpion Centruroides noxius Hoffmann that has no sequence homologies with other toxins, and demonstrate that it specifically inhibits (IC50=16+/-1 nM) only ERG channels of different species and distinct histogenesis. These results open up the possibility of investigating ERG channel structure-function relationships and novel pharmacological tools with potential therapeutic efficacy. ; loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 'G. B.' Gurrola G. B. . . 5652 2 2 B. Rosati B. . . . 5652 2 3 M. Rocchetti M. . . . 5652 2 4 G. Pimienta G. . . . 5652 2 5 A. Zaza A. . . . 5652 2 6 A. Arcangeli A. . . . 5652 2 7 M. Olivotto M. . . . 5652 2 8 'L. D.' Possani L. D. . . 5652 2 9 E. Wanke E. . . . 5652 2 stop_ save_ save_ref_2 _Citation.Sf_category citations _Citation.Sf_framecode ref_2 _Citation.Entry_ID 5652 _Citation.ID 3 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 11023354 _Citation.Full_citation ; Scaloni A, Bottiglieri C, Ferrara L, Corona M, Gurrola GB, Batista C, Wanke E, Possani LD. Disulfide bridges of ergtoxin, a member of a new sub-family of peptide blockers of the ether-a-go-go-related K+ channel. FEBS Lett. 2000 Aug 18;479(3):156-7. No abstract available. ; _Citation.Title ; Disulfide bridges of ergtoxin, a member of a new sub-family of peptide blockers of the ether-a-go-go-related K+ channel. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'FEBS Lett.' _Citation.Journal_name_full 'FEBS letters' _Citation.Journal_volume 479 _Citation.Journal_issue 3 _Citation.Journal_ASTM . _Citation.Journal_ISSN 0014-5793 _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 156 _Citation.Page_last 157 _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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 A. Scaloni A. . . . 5652 3 2 C. Bottiglieri C. . . . 5652 3 3 L. Ferrara L. . . . 5652 3 4 M. Corona M. . . . 5652 3 5 'G. B.' Gurrola G. B. . . 5652 3 6 C. Batista C. . . . 5652 3 7 E. Wanke E. . . . 5652 3 8 'L. D.' Possani L. D. . . 5652 3 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_CnErg1_or_ErgTx _Assembly.Sf_category assembly _Assembly.Sf_framecode system_CnErg1_or_ErgTx _Assembly.Entry_ID 5652 _Assembly.ID 1 _Assembly.Name CnErg1 _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 5652 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 CnErg1 1 $CnErg1 . . . native . . . . . 5652 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 5 5 SG . 1 . 1 CYS 23 23 SG . . . . . . . . . . . . 5652 1 2 disulfide single . 1 . 1 CYS 11 11 SG . 1 . 1 CYS 34 34 SG . . . . . . . . . . . . 5652 1 3 disulfide single . 1 . 1 CYS 20 20 SG . 1 . 1 CYS 39 39 SG . . . . . . . . . . . . 5652 1 4 disulfide single . 1 . 1 CYS 24 24 SG . 1 . 1 CYS 41 41 SG . . . . . . . . . . . . 5652 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 1NE5 . . . . . . 5652 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID CnErg1 system 5652 1 'CnErg1 or ErgTx' abbreviation 5652 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'HERG K+ channel inhibitor' 5652 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_CnErg1 _Entity.Sf_category entity _Entity.Sf_framecode CnErg1 _Entity.Entry_ID 5652 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Ergtoxin _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 ; DRDSCVDKSRCAKYGYYQEC QDCCKNAGHNGGTCMFFKCK CA ; _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 42 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date 2008-08-19 _Entity.DB_query_revised_last_date 2008-08-19 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 . PDB 1NE5 . 'Solution Strucuture Of Herg Specific Scorpion Toxin Cnerg1' . . . . . 100.00 42 100.00 100.00 1.24e-15 . . . . 5652 1 2 . PDB 1PX9 . 'Solution Structure Of The Native Cnerg1 Ergtoxin, A Highly Specific Inhibitor Of Herg Channel' . . . . . 100.00 42 100.00 100.00 1.24e-15 . . . . 5652 1 3 . GenBank AAG38523 . 'ergtoxin precursor [Centruroides noxius]' . . . . . 100.00 42 100.00 100.00 1.24e-15 . . . . 5652 1 4 . GenBank AAO22234 . 'ergtoxin-like protein 1 [Centruroides noxius]' . . . . . 100.00 62 100.00 100.00 7.42e-17 . . . . 5652 1 5 . SWISS-PROT Q86QT3 . 'Potassium channel toxin gamma-KTx 1.1 precursor (Ergtoxin) (CnErgTx1) (CnErg1) (ErgTx) (Ergtoxin-like protein 1) (ErgTx1)' . . . . . 100.00 62 100.00 100.00 7.42e-17 . . . . 5652 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID ErgTx abbreviation 5652 1 Ergtoxin common 5652 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 . ASP . 5652 1 2 . ARG . 5652 1 3 . ASP . 5652 1 4 . SER . 5652 1 5 . CYS . 5652 1 6 . VAL . 5652 1 7 . ASP . 5652 1 8 . LYS . 5652 1 9 . SER . 5652 1 10 . ARG . 5652 1 11 . CYS . 5652 1 12 . ALA . 5652 1 13 . LYS . 5652 1 14 . TYR . 5652 1 15 . GLY . 5652 1 16 . TYR . 5652 1 17 . TYR . 5652 1 18 . GLN . 5652 1 19 . GLU . 5652 1 20 . CYS . 5652 1 21 . GLN . 5652 1 22 . ASP . 5652 1 23 . CYS . 5652 1 24 . CYS . 5652 1 25 . LYS . 5652 1 26 . ASN . 5652 1 27 . ALA . 5652 1 28 . GLY . 5652 1 29 . HIS . 5652 1 30 . ASN . 5652 1 31 . GLY . 5652 1 32 . GLY . 5652 1 33 . THR . 5652 1 34 . CYS . 5652 1 35 . MET . 5652 1 36 . PHE . 5652 1 37 . PHE . 5652 1 38 . LYS . 5652 1 39 . CYS . 5652 1 40 . LYS . 5652 1 41 . CYS . 5652 1 42 . ALA . 5652 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 . ASP 1 1 5652 1 . ARG 2 2 5652 1 . ASP 3 3 5652 1 . SER 4 4 5652 1 . CYS 5 5 5652 1 . VAL 6 6 5652 1 . ASP 7 7 5652 1 . LYS 8 8 5652 1 . SER 9 9 5652 1 . ARG 10 10 5652 1 . CYS 11 11 5652 1 . ALA 12 12 5652 1 . LYS 13 13 5652 1 . TYR 14 14 5652 1 . GLY 15 15 5652 1 . TYR 16 16 5652 1 . TYR 17 17 5652 1 . GLN 18 18 5652 1 . GLU 19 19 5652 1 . CYS 20 20 5652 1 . GLN 21 21 5652 1 . ASP 22 22 5652 1 . CYS 23 23 5652 1 . CYS 24 24 5652 1 . LYS 25 25 5652 1 . ASN 26 26 5652 1 . ALA 27 27 5652 1 . GLY 28 28 5652 1 . HIS 29 29 5652 1 . ASN 30 30 5652 1 . GLY 31 31 5652 1 . GLY 32 32 5652 1 . THR 33 33 5652 1 . CYS 34 34 5652 1 . MET 35 35 5652 1 . PHE 36 36 5652 1 . PHE 37 37 5652 1 . LYS 38 38 5652 1 . CYS 39 39 5652 1 . LYS 40 40 5652 1 . CYS 41 41 5652 1 . ALA 42 42 5652 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 5652 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $CnErg1 . 6878 organism . 'Centruroides noxius' 'Mexican scorpion' . . Eukaryota Metazoa Centruroides noxius . . 'venom gland' . . . . . . venom . . . 5652 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 5652 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $CnErg1 . 'chemical synthesis' . . . . . . . . . . . . . . . . 5652 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5652 _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 Ergtoxin . . . 1 $CnErg1 . . 1.7 . . mM . . . . 5652 1 stop_ save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode Ex-cond_1 _Sample_condition_list.Entry_ID 5652 _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 3.2 0.1 n/a 5652 1 temperature 298 1 K 5652 1 stop_ save_ ############################ # Computer software used # ############################ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 5652 _Software.ID 1 _Software.Type . _Software.Name XEASY _Software.Version 1.3.13 _Software.DOI . _Software.Details . save_ save_DYANA _Software.Sf_category software _Software.Sf_framecode DYANA _Software.Entry_ID 5652 _Software.ID 2 _Software.Type . _Software.Name DYANA _Software.Version 1.5 _Software.DOI . _Software.Details . save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 5652 _Software.ID 3 _Software.Type . _Software.Name CNS _Software.Version 1.1 _Software.DOI . _Software.Details . 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 5652 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANCE_DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5652 _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 AVANCE_DRX . 600 . . . 5652 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 5652 _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 NOESY . . . . . . . . . . . 1 $sample_1 . . . 1 $Ex-cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5652 1 2 TOCSY . . . . . . . . . . . 1 $sample_1 . . . 1 $Ex-cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5652 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 5652 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . 5652 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_1 _Assigned_chem_shift_list.Entry_ID 5652 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Ex-cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 NOESY 1 $sample_1 . 5652 1 2 TOCSY 1 $sample_1 . 5652 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 ASP HA H 1 4.337 0.010 . 1 . . . . . . . . . 5652 1 2 . 1 1 1 1 ASP HB2 H 1 2.965 0.010 . 1 . . . . . . . . . 5652 1 3 . 1 1 2 2 ARG H H 1 8.859 0.010 . 1 . . . . . . . . . 5652 1 4 . 1 1 2 2 ARG HA H 1 4.338 0.002 . 1 . . . . . . . . . 5652 1 5 . 1 1 2 2 ARG HB2 H 1 1.798 0.010 . 1 . . . . . . . . . 5652 1 6 . 1 1 2 2 ARG HB3 H 1 1.901 0.010 . 1 . . . . . . . . . 5652 1 7 . 1 1 2 2 ARG HG2 H 1 1.632 0.010 . 1 . . . . . . . . . 5652 1 8 . 1 1 2 2 ARG HG3 H 1 1.681 0.010 . 1 . . . . . . . . . 5652 1 9 . 1 1 2 2 ARG HD2 H 1 3.223 0.010 . 1 . . . . . . . . . 5652 1 10 . 1 1 2 2 ARG HD3 H 1 3.260 0.010 . 1 . . . . . . . . . 5652 1 11 . 1 1 2 2 ARG HE H 1 7.222 0.010 . 1 . . . . . . . . . 5652 1 12 . 1 1 3 3 ASP H H 1 8.486 0.010 . 1 . . . . . . . . . 5652 1 13 . 1 1 3 3 ASP HA H 1 4.834 0.010 . 1 . . . . . . . . . 5652 1 14 . 1 1 3 3 ASP HB2 H 1 2.817 0.001 . 1 . . . . . . . . . 5652 1 15 . 1 1 3 3 ASP HB3 H 1 2.947 0.010 . 1 . . . . . . . . . 5652 1 16 . 1 1 4 4 SER H H 1 8.301 0.010 . 1 . . . . . . . . . 5652 1 17 . 1 1 4 4 SER HA H 1 4.525 0.010 . 1 . . . . . . . . . 5652 1 18 . 1 1 4 4 SER HB2 H 1 3.975 0.010 . 1 . . . . . . . . . 5652 1 19 . 1 1 5 5 CYS H H 1 9.042 0.010 . 1 . . . . . . . . . 5652 1 20 . 1 1 5 5 CYS HA H 1 4.442 0.002 . 1 . . . . . . . . . 5652 1 21 . 1 1 5 5 CYS HB2 H 1 3.000 0.004 . 1 . . . . . . . . . 5652 1 22 . 1 1 6 6 VAL H H 1 7.956 0.001 . 1 . . . . . . . . . 5652 1 23 . 1 1 6 6 VAL HA H 1 4.064 0.010 . 1 . . . . . . . . . 5652 1 24 . 1 1 6 6 VAL HB H 1 2.114 0.010 . 1 . . . . . . . . . 5652 1 25 . 1 1 6 6 VAL HG11 H 1 0.947 0.010 . 1 . . . . . . . . . 5652 1 26 . 1 1 6 6 VAL HG12 H 1 0.947 0.010 . 1 . . . . . . . . . 5652 1 27 . 1 1 6 6 VAL HG13 H 1 0.947 0.010 . 1 . . . . . . . . . 5652 1 28 . 1 1 6 6 VAL HG21 H 1 1.065 0.002 . 1 . . . . . . . . . 5652 1 29 . 1 1 6 6 VAL HG22 H 1 1.065 0.002 . 1 . . . . . . . . . 5652 1 30 . 1 1 6 6 VAL HG23 H 1 1.065 0.002 . 1 . . . . . . . . . 5652 1 31 . 1 1 7 7 ASP H H 1 7.849 0.010 . 1 . . . . . . . . . 5652 1 32 . 1 1 7 7 ASP HA H 1 4.852 0.010 . 1 . . . . . . . . . 5652 1 33 . 1 1 7 7 ASP HB2 H 1 2.813 0.010 . 1 . . . . . . . . . 5652 1 34 . 1 1 7 7 ASP HB3 H 1 2.920 0.010 . 1 . . . . . . . . . 5652 1 35 . 1 1 8 8 LYS H H 1 7.750 0.001 . 1 . . . . . . . . . 5652 1 36 . 1 1 8 8 LYS HA H 1 4.389 0.010 . 1 . . . . . . . . . 5652 1 37 . 1 1 8 8 LYS HB2 H 1 1.762 0.010 . 1 . . . . . . . . . 5652 1 38 . 1 1 8 8 LYS HB3 H 1 1.914 0.010 . 1 . . . . . . . . . 5652 1 39 . 1 1 8 8 LYS HG2 H 1 1.433 0.010 . 1 . . . . . . . . . 5652 1 40 . 1 1 8 8 LYS HG3 H 1 1.505 0.010 . 1 . . . . . . . . . 5652 1 41 . 1 1 8 8 LYS HD2 H 1 1.670 0.010 . 1 . . . . . . . . . 5652 1 42 . 1 1 8 8 LYS HE2 H 1 2.987 0.001 . 1 . . . . . . . . . 5652 1 43 . 1 1 8 8 LYS HZ1 H 1 7.547 0.010 . 1 . . . . . . . . . 5652 1 44 . 1 1 8 8 LYS HZ2 H 1 7.547 0.010 . 1 . . . . . . . . . 5652 1 45 . 1 1 8 8 LYS HZ3 H 1 7.547 0.010 . 1 . . . . . . . . . 5652 1 46 . 1 1 9 9 SER H H 1 7.764 0.010 . 1 . . . . . . . . . 5652 1 47 . 1 1 9 9 SER HA H 1 4.543 0.010 . 1 . . . . . . . . . 5652 1 48 . 1 1 9 9 SER HB2 H 1 3.675 0.001 . 1 . . . . . . . . . 5652 1 49 . 1 1 9 9 SER HB3 H 1 3.785 0.010 . 1 . . . . . . . . . 5652 1 50 . 1 1 10 10 ARG H H 1 8.035 0.010 . 1 . . . . . . . . . 5652 1 51 . 1 1 10 10 ARG HA H 1 4.493 0.001 . 1 . . . . . . . . . 5652 1 52 . 1 1 10 10 ARG HB2 H 1 1.880 0.003 . 1 . . . . . . . . . 5652 1 53 . 1 1 10 10 ARG HB3 H 1 1.904 0.010 . 1 . . . . . . . . . 5652 1 54 . 1 1 10 10 ARG HG2 H 1 1.731 0.010 . 1 . . . . . . . . . 5652 1 55 . 1 1 10 10 ARG HG3 H 1 1.831 0.010 . 1 . . . . . . . . . 5652 1 56 . 1 1 10 10 ARG HD2 H 1 3.259 0.010 . 1 . . . . . . . . . 5652 1 57 . 1 1 10 10 ARG HE H 1 7.223 0.010 . 1 . . . . . . . . . 5652 1 58 . 1 1 11 11 CYS H H 1 7.928 0.001 . 1 . . . . . . . . . 5652 1 59 . 1 1 11 11 CYS HA H 1 4.008 0.010 . 1 . . . . . . . . . 5652 1 60 . 1 1 11 11 CYS HB2 H 1 2.043 0.003 . 1 . . . . . . . . . 5652 1 61 . 1 1 11 11 CYS HB3 H 1 3.167 0.002 . 1 . . . . . . . . . 5652 1 62 . 1 1 12 12 ALA H H 1 6.394 0.010 . 1 . . . . . . . . . 5652 1 63 . 1 1 12 12 ALA HA H 1 4.265 0.001 . 1 . . . . . . . . . 5652 1 64 . 1 1 12 12 ALA HB1 H 1 1.233 0.010 . 1 . . . . . . . . . 5652 1 65 . 1 1 12 12 ALA HB2 H 1 1.233 0.010 . 1 . . . . . . . . . 5652 1 66 . 1 1 12 12 ALA HB3 H 1 1.233 0.010 . 1 . . . . . . . . . 5652 1 67 . 1 1 13 13 LYS H H 1 8.184 0.010 . 1 . . . . . . . . . 5652 1 68 . 1 1 13 13 LYS HA H 1 1.849 0.001 . 1 . . . . . . . . . 5652 1 69 . 1 1 13 13 LYS HB2 H 1 1.179 0.010 . 1 . . . . . . . . . 5652 1 70 . 1 1 13 13 LYS HB3 H 1 1.413 0.003 . 1 . . . . . . . . . 5652 1 71 . 1 1 13 13 LYS HG2 H 1 0.307 0.001 . 1 . . . . . . . . . 5652 1 72 . 1 1 13 13 LYS HG3 H 1 0.626 0.010 . 1 . . . . . . . . . 5652 1 73 . 1 1 13 13 LYS HD2 H 1 1.592 0.010 . 1 . . . . . . . . . 5652 1 74 . 1 1 13 13 LYS HD3 H 1 1.619 0.010 . 1 . . . . . . . . . 5652 1 75 . 1 1 13 13 LYS HE2 H 1 2.917 0.002 . 1 . . . . . . . . . 5652 1 76 . 1 1 13 13 LYS HZ1 H 1 7.700 0.010 . 1 . . . . . . . . . 5652 1 77 . 1 1 13 13 LYS HZ2 H 1 7.700 0.010 . 1 . . . . . . . . . 5652 1 78 . 1 1 13 13 LYS HZ3 H 1 7.700 0.010 . 1 . . . . . . . . . 5652 1 79 . 1 1 14 14 TYR H H 1 7.267 0.003 . 1 . . . . . . . . . 5652 1 80 . 1 1 14 14 TYR HA H 1 4.673 0.002 . 1 . . . . . . . . . 5652 1 81 . 1 1 14 14 TYR HB2 H 1 2.667 0.010 . 1 . . . . . . . . . 5652 1 82 . 1 1 14 14 TYR HB3 H 1 3.006 0.010 . 1 . . . . . . . . . 5652 1 83 . 1 1 14 14 TYR HD1 H 1 7.135 0.010 . 1 . . . . . . . . . 5652 1 84 . 1 1 14 14 TYR HE1 H 1 6.791 0.001 . 1 . . . . . . . . . 5652 1 85 . 1 1 15 15 GLY H H 1 8.125 0.001 . 1 . . . . . . . . . 5652 1 86 . 1 1 15 15 GLY HA2 H 1 3.697 0.004 . 1 . . . . . . . . . 5652 1 87 . 1 1 15 15 GLY HA3 H 1 4.201 0.003 . 1 . . . . . . . . . 5652 1 88 . 1 1 16 16 TYR H H 1 8.454 0.010 . 1 . . . . . . . . . 5652 1 89 . 1 1 16 16 TYR HA H 1 4.399 0.010 . 1 . . . . . . . . . 5652 1 90 . 1 1 16 16 TYR HB2 H 1 2.868 0.010 . 1 . . . . . . . . . 5652 1 91 . 1 1 16 16 TYR HB3 H 1 3.069 0.010 . 1 . . . . . . . . . 5652 1 92 . 1 1 16 16 TYR HD1 H 1 7.096 0.010 . 1 . . . . . . . . . 5652 1 93 . 1 1 16 16 TYR HE1 H 1 6.706 0.010 . 1 . . . . . . . . . 5652 1 94 . 1 1 17 17 TYR H H 1 8.215 0.001 . 1 . . . . . . . . . 5652 1 95 . 1 1 17 17 TYR HA H 1 4.488 0.010 . 1 . . . . . . . . . 5652 1 96 . 1 1 17 17 TYR HB2 H 1 2.752 0.010 . 1 . . . . . . . . . 5652 1 97 . 1 1 17 17 TYR HB3 H 1 3.067 0.002 . 1 . . . . . . . . . 5652 1 98 . 1 1 17 17 TYR HD1 H 1 7.106 0.010 . 1 . . . . . . . . . 5652 1 99 . 1 1 17 17 TYR HE1 H 1 6.787 0.002 . 1 . . . . . . . . . 5652 1 100 . 1 1 18 18 GLN H H 1 9.067 0.010 . 1 . . . . . . . . . 5652 1 101 . 1 1 18 18 GLN HA H 1 3.470 0.010 . 1 . . . . . . . . . 5652 1 102 . 1 1 18 18 GLN HB2 H 1 1.849 0.010 . 1 . . . . . . . . . 5652 1 103 . 1 1 18 18 GLN HB3 H 1 2.162 0.010 . 1 . . . . . . . . . 5652 1 104 . 1 1 18 18 GLN HG2 H 1 2.264 0.010 . 1 . . . . . . . . . 5652 1 105 . 1 1 18 18 GLN HG3 H 1 2.323 0.010 . 1 . . . . . . . . . 5652 1 106 . 1 1 18 18 GLN HE21 H 1 7.137 0.001 . 1 . . . . . . . . . 5652 1 107 . 1 1 18 18 GLN HE22 H 1 7.751 0.001 . 1 . . . . . . . . . 5652 1 108 . 1 1 19 19 GLU H H 1 7.705 0.002 . 1 . . . . . . . . . 5652 1 109 . 1 1 19 19 GLU HA H 1 3.977 0.010 . 1 . . . . . . . . . 5652 1 110 . 1 1 19 19 GLU HB2 H 1 1.997 0.010 . 1 . . . . . . . . . 5652 1 111 . 1 1 19 19 GLU HG2 H 1 2.560 0.010 . 1 . . . . . . . . . 5652 1 112 . 1 1 19 19 GLU HG3 H 1 2.625 0.010 . 1 . . . . . . . . . 5652 1 113 . 1 1 20 20 CYS HA H 1 4.764 0.010 . 1 . . . . . . . . . 5652 1 114 . 1 1 20 20 CYS H H 1 7.215 0.010 . 1 . . . . . . . . . 5652 1 115 . 1 1 20 20 CYS HB3 H 1 3.452 0.010 . 1 . . . . . . . . . 5652 1 116 . 1 1 20 20 CYS HB2 H 1 2.911 0.002 . 1 . . . . . . . . . 5652 1 117 . 1 1 21 21 GLN HB2 H 1 1.952 0.002 . 1 . . . . . . . . . 5652 1 118 . 1 1 21 21 GLN HB3 H 1 1.969 0.001 . 1 . . . . . . . . . 5652 1 119 . 1 1 21 21 GLN HE21 H 1 7.025 0.001 . 1 . . . . . . . . . 5652 1 120 . 1 1 21 21 GLN HE22 H 1 7.637 0.010 . 1 . . . . . . . . . 5652 1 121 . 1 1 21 21 GLN HA H 1 3.825 0.010 . 1 . . . . . . . . . 5652 1 122 . 1 1 21 21 GLN HG3 H 1 2.812 0.010 . 1 . . . . . . . . . 5652 1 123 . 1 1 21 21 GLN H H 1 7.570 0.010 . 1 . . . . . . . . . 5652 1 124 . 1 1 21 21 GLN HG2 H 1 2.274 0.010 . 1 . . . . . . . . . 5652 1 125 . 1 1 22 22 ASP H H 1 8.606 0.010 . 1 . . . . . . . . . 5652 1 126 . 1 1 22 22 ASP HA H 1 4.381 0.001 . 1 . . . . . . . . . 5652 1 127 . 1 1 22 22 ASP HB2 H 1 2.804 0.010 . 1 . . . . . . . . . 5652 1 128 . 1 1 23 23 CYS H H 1 8.248 0.010 . 1 . . . . . . . . . 5652 1 129 . 1 1 23 23 CYS HA H 1 4.227 0.001 . 1 . . . . . . . . . 5652 1 130 . 1 1 23 23 CYS HB2 H 1 3.363 0.005 . 1 . . . . . . . . . 5652 1 131 . 1 1 23 23 CYS HB3 H 1 3.427 0.003 . 1 . . . . . . . . . 5652 1 132 . 1 1 24 24 CYS H H 1 8.640 0.010 . 1 . . . . . . . . . 5652 1 133 . 1 1 24 24 CYS HA H 1 4.354 0.010 . 1 . . . . . . . . . 5652 1 134 . 1 1 24 24 CYS HB2 H 1 2.544 0.010 . 1 . . . . . . . . . 5652 1 135 . 1 1 24 24 CYS HB3 H 1 2.646 0.010 . 1 . . . . . . . . . 5652 1 136 . 1 1 25 25 LYS H H 1 8.632 0.010 . 1 . . . . . . . . . 5652 1 137 . 1 1 25 25 LYS HA H 1 4.706 0.010 . 1 . . . . . . . . . 5652 1 138 . 1 1 25 25 LYS HD3 H 1 1.819 0.002 . 1 . . . . . . . . . 5652 1 139 . 1 1 25 25 LYS HB2 H 1 1.950 0.010 . 1 . . . . . . . . . 5652 1 140 . 1 1 25 25 LYS HG2 H 1 1.480 0.010 . 1 . . . . . . . . . 5652 1 141 . 1 1 25 25 LYS HG3 H 1 1.631 0.002 . 1 . . . . . . . . . 5652 1 142 . 1 1 25 25 LYS HD2 H 1 1.746 0.010 . 1 . . . . . . . . . 5652 1 143 . 1 1 25 25 LYS HE2 H 1 3.035 0.010 . 1 . . . . . . . . . 5652 1 144 . 1 1 25 25 LYS HZ1 H 1 7.588 0.003 . 1 . . . . . . . . . 5652 1 145 . 1 1 25 25 LYS HZ2 H 1 7.588 0.003 . 1 . . . . . . . . . 5652 1 146 . 1 1 25 25 LYS HZ3 H 1 7.588 0.003 . 1 . . . . . . . . . 5652 1 147 . 1 1 26 26 ASN H H 1 8.450 0.010 . 1 . . . . . . . . . 5652 1 148 . 1 1 26 26 ASN HA H 1 4.550 0.010 . 1 . . . . . . . . . 5652 1 149 . 1 1 26 26 ASN HB2 H 1 2.918 0.010 . 1 . . . . . . . . . 5652 1 150 . 1 1 26 26 ASN HB3 H 1 2.976 0.010 . 1 . . . . . . . . . 5652 1 151 . 1 1 26 26 ASN HD21 H 1 6.951 0.002 . 1 . . . . . . . . . 5652 1 152 . 1 1 26 26 ASN HD22 H 1 7.580 0.010 . 1 . . . . . . . . . 5652 1 153 . 1 1 27 27 ALA H H 1 7.644 0.010 . 1 . . . . . . . . . 5652 1 154 . 1 1 27 27 ALA HA H 1 4.550 0.010 . 1 . . . . . . . . . 5652 1 155 . 1 1 27 27 ALA HB1 H 1 1.679 0.010 . 1 . . . . . . . . . 5652 1 156 . 1 1 27 27 ALA HB2 H 1 1.679 0.010 . 1 . . . . . . . . . 5652 1 157 . 1 1 27 27 ALA HB3 H 1 1.679 0.010 . 1 . . . . . . . . . 5652 1 158 . 1 1 28 28 GLY H H 1 7.846 0.010 . 1 . . . . . . . . . 5652 1 159 . 1 1 28 28 GLY HA2 H 1 3.800 0.003 . 1 . . . . . . . . . 5652 1 160 . 1 1 28 28 GLY HA3 H 1 4.069 0.010 . 1 . . . . . . . . . 5652 1 161 . 1 1 29 29 HIS H H 1 8.206 0.010 . 1 . . . . . . . . . 5652 1 162 . 1 1 29 29 HIS HA H 1 5.023 0.003 . 1 . . . . . . . . . 5652 1 163 . 1 1 29 29 HIS HB2 H 1 2.828 0.010 . 1 . . . . . . . . . 5652 1 164 . 1 1 29 29 HIS HB3 H 1 3.675 0.010 . 1 . . . . . . . . . 5652 1 165 . 1 1 29 29 HIS HD2 H 1 7.219 0.010 . 1 . . . . . . . . . 5652 1 166 . 1 1 29 29 HIS HE1 H 1 8.695 0.003 . 1 . . . . . . . . . 5652 1 167 . 1 1 30 30 ASN H H 1 9.114 0.010 . 1 . . . . . . . . . 5652 1 168 . 1 1 30 30 ASN HA H 1 4.690 0.001 . 1 . . . . . . . . . 5652 1 169 . 1 1 30 30 ASN HB2 H 1 2.831 0.003 . 1 . . . . . . . . . 5652 1 170 . 1 1 30 30 ASN HD21 H 1 6.985 0.010 . 1 . . . . . . . . . 5652 1 171 . 1 1 30 30 ASN HD22 H 1 7.775 0.003 . 1 . . . . . . . . . 5652 1 172 . 1 1 31 31 GLY H H 1 7.721 0.010 . 1 . . . . . . . . . 5652 1 173 . 1 1 31 31 GLY HA2 H 1 3.682 0.010 . 1 . . . . . . . . . 5652 1 174 . 1 1 31 31 GLY HA3 H 1 4.326 0.010 . 1 . . . . . . . . . 5652 1 175 . 1 1 32 32 GLY H H 1 8.247 0.010 . 1 . . . . . . . . . 5652 1 176 . 1 1 32 32 GLY HA2 H 1 4.053 0.002 . 1 . . . . . . . . . 5652 1 177 . 1 1 32 32 GLY HA3 H 1 4.777 0.010 . 1 . . . . . . . . . 5652 1 178 . 1 1 33 33 THR H H 1 8.507 0.010 . 1 . . . . . . . . . 5652 1 179 . 1 1 33 33 THR HA H 1 4.413 0.010 . 1 . . . . . . . . . 5652 1 180 . 1 1 33 33 THR HB H 1 3.887 0.010 . 1 . . . . . . . . . 5652 1 181 . 1 1 33 33 THR HG21 H 1 1.103 0.002 . 1 . . . . . . . . . 5652 1 182 . 1 1 33 33 THR HG22 H 1 1.103 0.002 . 1 . . . . . . . . . 5652 1 183 . 1 1 33 33 THR HG23 H 1 1.103 0.002 . 1 . . . . . . . . . 5652 1 184 . 1 1 34 34 CYS H H 1 8.640 0.010 . 1 . . . . . . . . . 5652 1 185 . 1 1 34 34 CYS HA H 1 5.234 0.010 . 1 . . . . . . . . . 5652 1 186 . 1 1 34 34 CYS HB2 H 1 2.480 0.010 . 1 . . . . . . . . . 5652 1 187 . 1 1 34 34 CYS HB3 H 1 2.757 0.010 . 1 . . . . . . . . . 5652 1 188 . 1 1 35 35 MET H H 1 9.434 0.010 . 1 . . . . . . . . . 5652 1 189 . 1 1 35 35 MET HA H 1 4.750 0.010 . 1 . . . . . . . . . 5652 1 190 . 1 1 35 35 MET HB2 H 1 1.942 0.001 . 1 . . . . . . . . . 5652 1 191 . 1 1 35 35 MET HB3 H 1 2.043 0.002 . 1 . . . . . . . . . 5652 1 192 . 1 1 35 35 MET HG2 H 1 2.477 0.001 . 1 . . . . . . . . . 5652 1 193 . 1 1 36 36 PHE H H 1 7.977 0.010 . 1 . . . . . . . . . 5652 1 194 . 1 1 36 36 PHE HA H 1 3.570 0.010 . 1 . . . . . . . . . 5652 1 195 . 1 1 36 36 PHE HB2 H 1 2.917 0.010 . 1 . . . . . . . . . 5652 1 196 . 1 1 36 36 PHE HB3 H 1 3.483 0.010 . 1 . . . . . . . . . 5652 1 197 . 1 1 36 36 PHE HD1 H 1 7.236 0.010 . 1 . . . . . . . . . 5652 1 198 . 1 1 36 36 PHE HE1 H 1 7.447 0.010 . 1 . . . . . . . . . 5652 1 199 . 1 1 37 37 PHE H H 1 7.615 0.010 . 1 . . . . . . . . . 5652 1 200 . 1 1 37 37 PHE HA H 1 3.868 0.001 . 1 . . . . . . . . . 5652 1 201 . 1 1 37 37 PHE HB2 H 1 3.162 0.010 . 1 . . . . . . . . . 5652 1 202 . 1 1 37 37 PHE HB3 H 1 3.306 0.010 . 1 . . . . . . . . . 5652 1 203 . 1 1 37 37 PHE HD1 H 1 6.783 0.010 . 1 . . . . . . . . . 5652 1 204 . 1 1 37 37 PHE HE1 H 1 7.155 0.010 . 1 . . . . . . . . . 5652 1 205 . 1 1 37 37 PHE HZ H 1 7.200 0.001 . 1 . . . . . . . . . 5652 1 206 . 1 1 38 38 LYS H H 1 7.396 0.010 . 1 . . . . . . . . . 5652 1 207 . 1 1 38 38 LYS HA H 1 4.889 0.003 . 1 . . . . . . . . . 5652 1 208 . 1 1 38 38 LYS HD3 H 1 1.760 0.010 . 1 . . . . . . . . . 5652 1 209 . 1 1 38 38 LYS HB2 H 1 1.962 0.002 . 1 . . . . . . . . . 5652 1 210 . 1 1 38 38 LYS HG2 H 1 1.458 0.010 . 1 . . . . . . . . . 5652 1 211 . 1 1 38 38 LYS HG3 H 1 1.582 0.002 . 1 . . . . . . . . . 5652 1 212 . 1 1 38 38 LYS HD2 H 1 1.700 0.010 . 1 . . . . . . . . . 5652 1 213 . 1 1 38 38 LYS HE2 H 1 3.077 0.010 . 1 . . . . . . . . . 5652 1 214 . 1 1 39 39 CYS H H 1 9.340 0.010 . 1 . . . . . . . . . 5652 1 215 . 1 1 39 39 CYS HA H 1 4.639 0.004 . 1 . . . . . . . . . 5652 1 216 . 1 1 39 39 CYS HB2 H 1 2.717 0.010 . 1 . . . . . . . . . 5652 1 217 . 1 1 39 39 CYS HB3 H 1 2.783 0.010 . 1 . . . . . . . . . 5652 1 218 . 1 1 40 40 LYS H H 1 8.919 0.010 . 1 . . . . . . . . . 5652 1 219 . 1 1 40 40 LYS HA H 1 4.553 0.001 . 1 . . . . . . . . . 5652 1 220 . 1 1 40 40 LYS HB2 H 1 1.799 0.010 . 1 . . . . . . . . . 5652 1 221 . 1 1 40 40 LYS HB3 H 1 1.840 0.010 . 1 . . . . . . . . . 5652 1 222 . 1 1 40 40 LYS HG2 H 1 1.383 0.010 . 1 . . . . . . . . . 5652 1 223 . 1 1 40 40 LYS HG3 H 1 1.459 0.010 . 1 . . . . . . . . . 5652 1 224 . 1 1 40 40 LYS HD2 H 1 1.640 0.002 . 1 . . . . . . . . . 5652 1 225 . 1 1 41 41 CYS H H 1 8.740 0.010 . 1 . . . . . . . . . 5652 1 226 . 1 1 41 41 CYS HA H 1 5.264 0.004 . 1 . . . . . . . . . 5652 1 227 . 1 1 41 41 CYS HB2 H 1 2.241 0.010 . 1 . . . . . . . . . 5652 1 228 . 1 1 41 41 CYS HB3 H 1 2.633 0.010 . 1 . . . . . . . . . 5652 1 229 . 1 1 42 42 ALA H H 1 8.620 0.010 . 1 . . . . . . . . . 5652 1 230 . 1 1 42 42 ALA HA H 1 4.235 0.010 . 1 . . . . . . . . . 5652 1 231 . 1 1 42 42 ALA HB1 H 1 1.325 0.010 . 1 . . . . . . . . . 5652 1 232 . 1 1 42 42 ALA HB2 H 1 1.325 0.010 . 1 . . . . . . . . . 5652 1 233 . 1 1 42 42 ALA HB3 H 1 1.325 0.010 . 1 . . . . . . . . . 5652 1 stop_ save_