data_4190 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4190 _Entry.Title ; BmTX1 Toxin from Scorpion Buthus martensii Karsch ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 1998-08-25 _Entry.Accession_date 1998-08-25 _Entry.Last_release_date 2000-04-04 _Entry.Original_release_date 2000-04-04 _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 E. Blanc . . . 4190 2 R. Romi-Lebrun . . . 4190 3 O. Bornet . . . 4190 4 T. Nakajima . . . 4190 5 H. Darbon . . . 4190 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 4190 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 228 4190 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 . . 2000-04-04 1998-08-25 original author . 4190 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4190 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 98400946 _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; Solution Structure of two new Toxins from the Venom of the Chinese Scorpion Buthus martensii Karsch Blockers of Potassium Channels ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full Biochemistry _Citation.Journal_volume 37 _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 12412 _Citation.Page_last 12418 _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 E. Blanc . . . 4190 1 2 R. Romi-Lebrun . . . 4190 1 3 O. Bornet . . . 4190 1 4 T. Nakajima . . . 4190 1 5 H. Darbon . . . 4190 1 stop_ save_ save_citation_one _Citation.Sf_category citations _Citation.Sf_framecode citation_one _Citation.Entry_ID 4190 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 8589602 _Citation.Full_citation ; Wishart, D. S., Bigam, C. G., Yao, J., Abildgaard, F., Dyson, H. J., Oldfield, E., Markley, J. L., and Sykes, B. D. J. Biomol. NMR 6, 135-140 (1995). ; _Citation.Title '1H, 13C and 15N chemical shift referencing in biomolecular NMR.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full 'Journal of biomolecular NMR' _Citation.Journal_volume 6 _Citation.Journal_issue 2 _Citation.Journal_ASTM . _Citation.Journal_ISSN 0925-2738 _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 135 _Citation.Page_last 140 _Citation.Year 1995 _Citation.Details ; A considerable degree of variability exists in the way that 1H, 13C and 15N chemical shifts are reported and referenced for biomolecules. In this article we explore some of the reasons for this situation and propose guidelines for future chemical shift referencing and for conversion from many common 1H, 13C and 15N chemical shift standards, now used in biomolecular NMR, to those proposed here. ; 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 'D S' Wishart D. S. . 4190 2 2 'C G' Bigam C. G. . 4190 2 3 J Yao J. . . 4190 2 4 F Abildgaard F. . . 4190 2 5 'H J' Dyson H. J. . 4190 2 6 E Oldfield E. . . 4190 2 7 'J L' Markley J. L. . 4190 2 8 'B D' Sykes B. D. . 4190 2 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_Bmtx1 _Assembly.Sf_category assembly _Assembly.Sf_framecode system_Bmtx1 _Assembly.Entry_ID 4190 _Assembly.ID 1 _Assembly.Name Bmtx1 _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 'not reported' _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 4190 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 Bmtx1 1 $Bmtx1 . . . native . . . . . 4190 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 1BIG . 'Scorpion Toxin Bmtx1 From Buthus Martensii Karsch, Nmr, 25 Structures' . . . . 4190 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID Bmtx1 abbreviation 4190 1 Bmtx1 system 4190 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Bmtx1 _Entity.Sf_category entity _Entity.Sf_framecode Bmtx1 _Entity.Entry_ID 4190 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name ; Toxin One from the venom of the chinese Scorpion Buthus martensii Karsch ; _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 ; XFTDVKCTGSKQCWPVCKQM FGKPNGKCMNGKCRCYS ; _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 37 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not reported' _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 1BIG . "Scorpion Toxin Bmtx1 From Buthus Martensii Karsch, Nmr, 25 Structures" . . . . . 54.55 37 100.00 100.00 7.66e-17 . . . . 4190 1 2 no GB AAF63971 . "neurotoxin TX1 precursor [Mesobuthus martensii]" . . . . . 54.55 57 100.00 100.00 1.63e-17 . . . . 4190 1 3 no GB AAZ65851 . "potassium-channel toxin protein [Mesobuthus martensii]" . . . . . 54.55 57 100.00 100.00 1.63e-17 . . . . 4190 1 4 no GB AFR43615 . "toxin BmTX1 [Mesobuthus martensii]" . . . . . 54.55 57 100.00 100.00 1.63e-17 . . . . 4190 1 5 no GB AFR43617 . "toxin BmTX4 [Mesobuthus martensii]" . . . . . 54.55 57 97.22 97.22 6.96e-17 . . . . 4190 1 6 no SP Q9NII6 . "RecName: Full=Potassium channel toxin alpha-KTx 1.5; AltName: Full=BmTX1; AltName: Full=Neurotoxin TX1; Flags: Precursor" . . . . . 54.55 57 100.00 100.00 1.63e-17 . . . . 4190 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID Bmtx1 abbreviation 4190 1 ; Toxin One from the venom of the chinese Scorpion Buthus martensii Karsch ; common 4190 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 . PCA . 4190 1 2 . PHE . 4190 1 3 . THR . 4190 1 4 . ASP . 4190 1 5 . VAL . 4190 1 6 . LYS . 4190 1 7 . CYS . 4190 1 8 . THR . 4190 1 9 . GLY . 4190 1 10 . SER . 4190 1 11 . LYS . 4190 1 12 . GLN . 4190 1 13 . CYS . 4190 1 14 . TRP . 4190 1 15 . PRO . 4190 1 16 . VAL . 4190 1 17 . CYS . 4190 1 18 . LYS . 4190 1 19 . GLN . 4190 1 20 . MET . 4190 1 21 . PHE . 4190 1 22 . GLY . 4190 1 23 . LYS . 4190 1 24 . PRO . 4190 1 25 . ASN . 4190 1 26 . GLY . 4190 1 27 . LYS . 4190 1 28 . CYS . 4190 1 29 . MET . 4190 1 30 . ASN . 4190 1 31 . GLY . 4190 1 32 . LYS . 4190 1 33 . CYS . 4190 1 34 . ARG . 4190 1 35 . CYS . 4190 1 36 . TYR . 4190 1 37 . SER . 4190 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 . PCA 1 1 4190 1 . PHE 2 2 4190 1 . THR 3 3 4190 1 . ASP 4 4 4190 1 . VAL 5 5 4190 1 . LYS 6 6 4190 1 . CYS 7 7 4190 1 . THR 8 8 4190 1 . GLY 9 9 4190 1 . SER 10 10 4190 1 . LYS 11 11 4190 1 . GLN 12 12 4190 1 . CYS 13 13 4190 1 . TRP 14 14 4190 1 . PRO 15 15 4190 1 . VAL 16 16 4190 1 . CYS 17 17 4190 1 . LYS 18 18 4190 1 . GLN 19 19 4190 1 . MET 20 20 4190 1 . PHE 21 21 4190 1 . GLY 22 22 4190 1 . LYS 23 23 4190 1 . PRO 24 24 4190 1 . ASN 25 25 4190 1 . GLY 26 26 4190 1 . LYS 27 27 4190 1 . CYS 28 28 4190 1 . MET 29 29 4190 1 . ASN 30 30 4190 1 . GLY 31 31 4190 1 . LYS 32 32 4190 1 . CYS 33 33 4190 1 . ARG 34 34 4190 1 . CYS 35 35 4190 1 . TYR 36 36 4190 1 . SER 37 37 4190 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 4190 _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 $Bmtx1 . 34649 organism . 'Buthus martensi' . . . Eukaryota Metazoa Buthus martensi . . . telson . . . . . . . . . venom . . . . . . . 4190 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 4190 _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 $Bmtx1 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4190 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_PCA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_PCA _Chem_comp.Entry_ID 4190 _Chem_comp.ID PCA _Chem_comp.Provenance . _Chem_comp.Name 'PYROGLUTAMIC ACID' _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code . _Chem_comp.PDB_code PCA _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces PCC _Chem_comp.One_letter_code E _Chem_comp.Three_letter_code PCA _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID GLU _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C5 H7 N O3' _Chem_comp.Formula_weight 129.114 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Thu Jul 14 13:52:53 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID C1CC(=O)NC1C(=O)O SMILES 'OpenEye OEToolkits' 1.5.0 4190 PCA C1CC(=O)N[C@@H]1C(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 4190 PCA InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1 InChI InChI 1.03 4190 PCA O=C(O)C1NC(=O)CC1 SMILES ACDLabs 10.04 4190 PCA OC(=O)[C@@H]1CCC(=O)N1 SMILES_CANONICAL CACTVS 3.341 4190 PCA OC(=O)[CH]1CCC(=O)N1 SMILES CACTVS 3.341 4190 PCA ODHCTXKNWHHXJC-VKHMYHEASA-N InChIKey InChI 1.03 4190 PCA stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2S)-5-oxopyrrolidine-2-carboxylic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 4190 PCA 5-oxo-L-proline 'SYSTEMATIC NAME' ACDLabs 10.04 4190 PCA stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N . N . . N . . N 0 . . . . no no . . . . 38.821 . 57.719 . 67.990 . 0.713 0.531 -0.633 1 . 4190 PCA CA . CA . . C . . S 0 . . . . no no . . . . 38.455 . 58.883 . 67.183 . -0.328 0.539 0.400 2 . 4190 PCA CB . CB . . C . . N 0 . . . . no no . . . . 37.375 . 59.639 . 67.947 . -1.455 -0.368 -0.140 3 . 4190 PCA CG . CG . . C . . N 0 . . . . no no . . . . 37.746 . 59.312 . 69.375 . -1.232 -0.272 -1.667 4 . 4190 PCA CD . CD . . C . . N 0 . . . . no no . . . . 38.398 . 57.930 . 69.250 . 0.231 0.082 -1.807 5 . 4190 PCA OE . OE . . O . . N 0 . . . . no no . . . . 38.575 . 57.133 . 70.197 . 0.876 -0.019 -2.829 6 . 4190 PCA C . C . . C . . N 0 . . . . no no . . . . 39.640 . 59.813 . 66.967 . 0.214 -0.015 1.691 7 . 4190 PCA O . O . . O . . N 0 . . . . no no . . . . 40.560 . 59.863 . 67.790 . 1.122 -0.812 1.672 8 . 4190 PCA OXT . OXT . . O . . N 0 . . . . no yes . . . . 39.626 . 60.540 . 65.853 . -0.311 0.374 2.863 9 . 4190 PCA H . H . . H . . N 0 . . . . no no . . . . 39.309 . 56.868 . 67.709 . 1.631 0.810 -0.489 10 . 4190 PCA HA . HA . . H . . N 0 . . . . no no . . . . 38.103 . 58.540 . 66.181 . -0.700 1.552 0.552 11 . 4190 PCA HB2 . HB2 . . H . . N 0 . . . . no no . . . . 37.293 . 60.725 . 67.710 . -1.331 -1.393 0.208 12 . 4190 PCA HB3 . HB3 . . H . . N 0 . . . . no no . . . . 36.325 . 59.396 . 67.657 . -2.435 0.019 0.136 13 . 4190 PCA HG2 . HG2 . . H . . N 0 . . . . no no . . . . 38.375 . 60.080 . 69.881 . -1.439 -1.230 -2.144 14 . 4190 PCA HG3 . HG3 . . H . . N 0 . . . . no no . . . . 36.900 . 59.365 . 70.100 . -1.857 0.511 -2.095 15 . 4190 PCA HXT . HXT . . H . . N 0 . . . . no yes . . . . 40.365 . 61.120 . 65.718 . 0.036 0.018 3.692 16 . 4190 PCA stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CA no N 1 . 4190 PCA 2 . SING N CD no N 2 . 4190 PCA 3 . SING N H no N 3 . 4190 PCA 4 . SING CA CB no N 4 . 4190 PCA 5 . SING CA C no N 5 . 4190 PCA 6 . SING CA HA no N 6 . 4190 PCA 7 . SING CB CG no N 7 . 4190 PCA 8 . SING CB HB2 no N 8 . 4190 PCA 9 . SING CB HB3 no N 9 . 4190 PCA 10 . SING CG CD no N 10 . 4190 PCA 11 . SING CG HG2 no N 11 . 4190 PCA 12 . SING CG HG3 no N 12 . 4190 PCA 13 . DOUB CD OE no N 13 . 4190 PCA 14 . DOUB C O no N 14 . 4190 PCA 15 . SING C OXT no N 15 . 4190 PCA 16 . SING OXT HXT no N 16 . 4190 PCA stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Sample.Sf_category sample _Sample.Sf_framecode sample_one _Sample.Entry_ID 4190 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'Both toxin spectra were recorded in H2O/D2O 90/10 (v/v)' _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 ; Toxin One from the venom of the chinese Scorpion Buthus martensii Karsch ; . . . 1 $Bmtx1 . . 2.0 . . mM . . . . 4190 1 2 H2O . . . . . . . 90 . . % . . . . 4190 1 3 D2O . . . . . . . 10 . . % . . . . 4190 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_one _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_one _Sample_condition_list.Entry_ID 4190 _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 . n/a 4190 1 temperature 300 1 K 4190 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_one _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_one _NMR_spectrometer.Entry_ID 4190 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _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 4190 _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_one Bruker DRX . 500 . . . 4190 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 4190 _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_one . . . 1 $sample_conditions_one . . . 1 $NMR_spectrometer_one . . . . . . . . . . . . . . . . 4190 1 2 TOCSY . . . . . . . . . . . 1 $sample_one . . . 1 $sample_conditions_one . . . 1 $NMR_spectrometer_one . . . . . . . . . . . . . . . . 4190 1 3 COSY . . . . . . . . . . . 1 $sample_one . . . 1 $sample_conditions_one . . . 1 $NMR_spectrometer_one . . . . . . . . . . . . . . . . 4190 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_one _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_one _Chem_shift_reference.Entry_ID 4190 _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 DSS protons . . . . ppm 0.00 . direct . . . . 2 $citation_one . . . . 4190 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_chemical_shifts_one _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_one _Assigned_chem_shift_list.Entry_ID 4190 _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_one _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_one _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_one . 4190 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 PCA H H 1 7.47 . . 1 . . . . . . . . 4190 1 2 . 1 1 1 1 PCA HA H 1 4.18 . . 1 . . . . . . . . 4190 1 3 . 1 1 1 1 PCA HB2 H 1 2.35 . . 2 . . . . . . . . 4190 1 4 . 1 1 1 1 PCA HB3 H 1 1.52 . . 2 . . . . . . . . 4190 1 5 . 1 1 1 1 PCA HG2 H 1 2.00 . . 2 . . . . . . . . 4190 1 6 . 1 1 1 1 PCA HG3 H 1 1.22 . . 2 . . . . . . . . 4190 1 7 . 1 1 2 2 PHE H H 1 8.39 . . 1 . . . . . . . . 4190 1 8 . 1 1 2 2 PHE HA H 1 4.57 . . 1 . . . . . . . . 4190 1 9 . 1 1 2 2 PHE HB2 H 1 3.28 . . 2 . . . . . . . . 4190 1 10 . 1 1 2 2 PHE HB3 H 1 2.99 . . 2 . . . . . . . . 4190 1 11 . 1 1 2 2 PHE HD1 H 1 7.4 . . 3 . . . . . . . . 4190 1 12 . 1 1 3 3 THR H H 1 7.85 . . 1 . . . . . . . . 4190 1 13 . 1 1 3 3 THR HA H 1 4.88 . . 1 . . . . . . . . 4190 1 14 . 1 1 3 3 THR HB H 1 4.33 . . 1 . . . . . . . . 4190 1 15 . 1 1 3 3 THR HG21 H 1 1.21 . . 1 . . . . . . . . 4190 1 16 . 1 1 3 3 THR HG22 H 1 1.21 . . 1 . . . . . . . . 4190 1 17 . 1 1 3 3 THR HG23 H 1 1.21 . . 1 . . . . . . . . 4190 1 18 . 1 1 4 4 ASP H H 1 8.78 . . 1 . . . . . . . . 4190 1 19 . 1 1 4 4 ASP HA H 1 4.96 . . 1 . . . . . . . . 4190 1 20 . 1 1 4 4 ASP HB2 H 1 2.98 . . 2 . . . . . . . . 4190 1 21 . 1 1 4 4 ASP HB3 H 1 2.87 . . 2 . . . . . . . . 4190 1 22 . 1 1 5 5 VAL H H 1 8.18 . . 1 . . . . . . . . 4190 1 23 . 1 1 5 5 VAL HA H 1 3.85 . . 1 . . . . . . . . 4190 1 24 . 1 1 5 5 VAL HB H 1 1.82 . . 1 . . . . . . . . 4190 1 25 . 1 1 5 5 VAL HG11 H 1 0.97 . . 1 . . . . . . . . 4190 1 26 . 1 1 5 5 VAL HG12 H 1 0.97 . . 1 . . . . . . . . 4190 1 27 . 1 1 5 5 VAL HG13 H 1 0.97 . . 1 . . . . . . . . 4190 1 28 . 1 1 5 5 VAL HG21 H 1 0.97 . . 1 . . . . . . . . 4190 1 29 . 1 1 5 5 VAL HG22 H 1 0.97 . . 1 . . . . . . . . 4190 1 30 . 1 1 5 5 VAL HG23 H 1 0.97 . . 1 . . . . . . . . 4190 1 31 . 1 1 6 6 LYS H H 1 8.36 . . 1 . . . . . . . . 4190 1 32 . 1 1 6 6 LYS HA H 1 4.77 . . 1 . . . . . . . . 4190 1 33 . 1 1 6 6 LYS HB2 H 1 1.79 . . 1 . . . . . . . . 4190 1 34 . 1 1 6 6 LYS HB3 H 1 1.79 . . 1 . . . . . . . . 4190 1 35 . 1 1 6 6 LYS HG2 H 1 1.59 . . 2 . . . . . . . . 4190 1 36 . 1 1 6 6 LYS HG3 H 1 1.41 . . 2 . . . . . . . . 4190 1 37 . 1 1 6 6 LYS HD2 H 1 1.72 . . 1 . . . . . . . . 4190 1 38 . 1 1 6 6 LYS HD3 H 1 1.72 . . 1 . . . . . . . . 4190 1 39 . 1 1 6 6 LYS HE2 H 1 3.00 . . 1 . . . . . . . . 4190 1 40 . 1 1 6 6 LYS HE3 H 1 3.00 . . 1 . . . . . . . . 4190 1 41 . 1 1 7 7 CYS HA H 1 4.91 . . 1 . . . . . . . . 4190 1 42 . 1 1 7 7 CYS HB2 H 1 3.17 . . 2 . . . . . . . . 4190 1 43 . 1 1 7 7 CYS HB3 H 1 2.87 . . 2 . . . . . . . . 4190 1 44 . 1 1 8 8 THR H H 1 9.19 . . 1 . . . . . . . . 4190 1 45 . 1 1 8 8 THR HA H 1 4.41 . . 1 . . . . . . . . 4190 1 46 . 1 1 8 8 THR HB H 1 4.37 . . 1 . . . . . . . . 4190 1 47 . 1 1 8 8 THR HG21 H 1 1.17 . . 1 . . . . . . . . 4190 1 48 . 1 1 8 8 THR HG22 H 1 1.17 . . 1 . . . . . . . . 4190 1 49 . 1 1 8 8 THR HG23 H 1 1.17 . . 1 . . . . . . . . 4190 1 50 . 1 1 9 9 GLY H H 1 7.63 . . 1 . . . . . . . . 4190 1 51 . 1 1 9 9 GLY HA2 H 1 4.40 . . 2 . . . . . . . . 4190 1 52 . 1 1 9 9 GLY HA3 H 1 3.94 . . 2 . . . . . . . . 4190 1 53 . 1 1 10 10 SER H H 1 8.92 . . 1 . . . . . . . . 4190 1 54 . 1 1 10 10 SER HA H 1 3.93 . . 1 . . . . . . . . 4190 1 55 . 1 1 10 10 SER HB2 H 1 4.10 . . 2 . . . . . . . . 4190 1 56 . 1 1 10 10 SER HB3 H 1 4.02 . . 2 . . . . . . . . 4190 1 57 . 1 1 11 11 LYS H H 1 8.39 . . 1 . . . . . . . . 4190 1 58 . 1 1 11 11 LYS HA H 1 2.27 . . 1 . . . . . . . . 4190 1 59 . 1 1 11 11 LYS HB2 H 1 1.36 . . 2 . . . . . . . . 4190 1 60 . 1 1 11 11 LYS HB3 H 1 1.28 . . 2 . . . . . . . . 4190 1 61 . 1 1 11 11 LYS HG2 H 1 0.99 . . 2 . . . . . . . . 4190 1 62 . 1 1 11 11 LYS HG3 H 1 0.79 . . 2 . . . . . . . . 4190 1 63 . 1 1 11 11 LYS HD2 H 1 1.43 . . 1 . . . . . . . . 4190 1 64 . 1 1 11 11 LYS HD3 H 1 1.43 . . 1 . . . . . . . . 4190 1 65 . 1 1 11 11 LYS HE2 H 1 2.85 . . 1 . . . . . . . . 4190 1 66 . 1 1 11 11 LYS HE3 H 1 2.85 . . 1 . . . . . . . . 4190 1 67 . 1 1 12 12 GLN H H 1 7.17 . . 1 . . . . . . . . 4190 1 68 . 1 1 12 12 GLN HA H 1 4.00 . . 1 . . . . . . . . 4190 1 69 . 1 1 12 12 GLN HB2 H 1 2.26 . . 2 . . . . . . . . 4190 1 70 . 1 1 12 12 GLN HB3 H 1 2.07 . . 2 . . . . . . . . 4190 1 71 . 1 1 12 12 GLN HG2 H 1 2.46 . . 1 . . . . . . . . 4190 1 72 . 1 1 12 12 GLN HG3 H 1 2.46 . . 1 . . . . . . . . 4190 1 73 . 1 1 12 12 GLN HE21 H 1 7.01 . . 2 . . . . . . . . 4190 1 74 . 1 1 12 12 GLN HE22 H 1 7.70 . . 2 . . . . . . . . 4190 1 75 . 1 1 13 13 CYS H H 1 7.71 . . 1 . . . . . . . . 4190 1 76 . 1 1 13 13 CYS HA H 1 4.67 . . 1 . . . . . . . . 4190 1 77 . 1 1 13 13 CYS HB2 H 1 2.97 . . 2 . . . . . . . . 4190 1 78 . 1 1 13 13 CYS HB3 H 1 2.76 . . 2 . . . . . . . . 4190 1 79 . 1 1 14 14 TRP H H 1 7.48 . . 1 . . . . . . . . 4190 1 80 . 1 1 14 14 TRP HA H 1 4.85 . . 1 . . . . . . . . 4190 1 81 . 1 1 14 14 TRP HB2 H 1 3.58 . . 2 . . . . . . . . 4190 1 82 . 1 1 14 14 TRP HB3 H 1 3.31 . . 2 . . . . . . . . 4190 1 83 . 1 1 14 14 TRP HD1 H 1 6.88 . . 1 . . . . . . . . 4190 1 84 . 1 1 14 14 TRP HE3 H 1 7.66 . . 1 . . . . . . . . 4190 1 85 . 1 1 14 14 TRP HE1 H 1 9.84 . . 1 . . . . . . . . 4190 1 86 . 1 1 14 14 TRP HZ3 H 1 7.19 . . 1 . . . . . . . . 4190 1 87 . 1 1 14 14 TRP HZ2 H 1 7.51 . . 1 . . . . . . . . 4190 1 88 . 1 1 14 14 TRP HH2 H 1 7.26 . . 1 . . . . . . . . 4190 1 89 . 1 1 15 15 PRO HA H 1 4.40 . . 1 . . . . . . . . 4190 1 90 . 1 1 15 15 PRO HB2 H 1 2.34 . . 2 . . . . . . . . 4190 1 91 . 1 1 15 15 PRO HB3 H 1 1.95 . . 2 . . . . . . . . 4190 1 92 . 1 1 15 15 PRO HG2 H 1 2.06 . . 1 . . . . . . . . 4190 1 93 . 1 1 15 15 PRO HG3 H 1 2.06 . . 1 . . . . . . . . 4190 1 94 . 1 1 15 15 PRO HD2 H 1 3.96 . . 2 . . . . . . . . 4190 1 95 . 1 1 15 15 PRO HD3 H 1 3.83 . . 2 . . . . . . . . 4190 1 96 . 1 1 16 16 VAL H H 1 6.39 . . 1 . . . . . . . . 4190 1 97 . 1 1 16 16 VAL HA H 1 3.82 . . 1 . . . . . . . . 4190 1 98 . 1 1 16 16 VAL HB H 1 2.22 . . 1 . . . . . . . . 4190 1 99 . 1 1 16 16 VAL HG11 H 1 1.17 . . 2 . . . . . . . . 4190 1 100 . 1 1 16 16 VAL HG12 H 1 1.17 . . 2 . . . . . . . . 4190 1 101 . 1 1 16 16 VAL HG13 H 1 1.17 . . 2 . . . . . . . . 4190 1 102 . 1 1 16 16 VAL HG21 H 1 1.03 . . 2 . . . . . . . . 4190 1 103 . 1 1 16 16 VAL HG22 H 1 1.03 . . 2 . . . . . . . . 4190 1 104 . 1 1 16 16 VAL HG23 H 1 1.03 . . 2 . . . . . . . . 4190 1 105 . 1 1 17 17 CYS H H 1 8.59 . . 1 . . . . . . . . 4190 1 106 . 1 1 17 17 CYS HA H 1 4.66 . . 1 . . . . . . . . 4190 1 107 . 1 1 17 17 CYS HB2 H 1 3.33 . . 2 . . . . . . . . 4190 1 108 . 1 1 17 17 CYS HB3 H 1 2.92 . . 2 . . . . . . . . 4190 1 109 . 1 1 18 18 LYS H H 1 8.14 . . 1 . . . . . . . . 4190 1 110 . 1 1 18 18 LYS HA H 1 3.71 . . 1 . . . . . . . . 4190 1 111 . 1 1 18 18 LYS HB2 H 1 1.92 . . 2 . . . . . . . . 4190 1 112 . 1 1 18 18 LYS HB3 H 1 1.63 . . 2 . . . . . . . . 4190 1 113 . 1 1 18 18 LYS HG2 H 1 1.36 . . 2 . . . . . . . . 4190 1 114 . 1 1 18 18 LYS HG3 H 1 1.23 . . 2 . . . . . . . . 4190 1 115 . 1 1 18 18 LYS HD2 H 1 1.54 . . 1 . . . . . . . . 4190 1 116 . 1 1 18 18 LYS HD3 H 1 1.54 . . 1 . . . . . . . . 4190 1 117 . 1 1 18 18 LYS HE2 H 1 2.92 . . 1 . . . . . . . . 4190 1 118 . 1 1 18 18 LYS HE3 H 1 2.92 . . 1 . . . . . . . . 4190 1 119 . 1 1 19 19 GLN H H 1 8.03 . . 1 . . . . . . . . 4190 1 120 . 1 1 19 19 GLN HA H 1 3.99 . . 1 . . . . . . . . 4190 1 121 . 1 1 19 19 GLN HB2 H 1 2.16 . . 1 . . . . . . . . 4190 1 122 . 1 1 19 19 GLN HB3 H 1 2.16 . . 1 . . . . . . . . 4190 1 123 . 1 1 19 19 GLN HG2 H 1 2.44 . . 2 . . . . . . . . 4190 1 124 . 1 1 19 19 GLN HG3 H 1 2.36 . . 2 . . . . . . . . 4190 1 125 . 1 1 20 20 MET H H 1 8.39 . . 1 . . . . . . . . 4190 1 126 . 1 1 20 20 MET HA H 1 3.92 . . 1 . . . . . . . . 4190 1 127 . 1 1 20 20 MET HB2 H 1 1.56 . . 2 . . . . . . . . 4190 1 128 . 1 1 20 20 MET HB3 H 1 0.98 . . 2 . . . . . . . . 4190 1 129 . 1 1 20 20 MET HG2 H 1 2.52 . . 2 . . . . . . . . 4190 1 130 . 1 1 20 20 MET HG3 H 1 2.03 . . 2 . . . . . . . . 4190 1 131 . 1 1 21 21 PHE H H 1 7.77 . . 1 . . . . . . . . 4190 1 132 . 1 1 21 21 PHE HA H 1 5.04 . . 1 . . . . . . . . 4190 1 133 . 1 1 21 21 PHE HB2 H 1 3.56 . . 2 . . . . . . . . 4190 1 134 . 1 1 21 21 PHE HB3 H 1 2.88 . . 2 . . . . . . . . 4190 1 135 . 1 1 21 21 PHE HD1 H 1 7.4 . . 3 . . . . . . . . 4190 1 136 . 1 1 21 21 PHE HE1 H 1 7.2 . . 3 . . . . . . . . 4190 1 137 . 1 1 21 21 PHE HZ H 1 7.31 . . 1 . . . . . . . . 4190 1 138 . 1 1 22 22 GLY H H 1 7.79 . . 1 . . . . . . . . 4190 1 139 . 1 1 22 22 GLY HA2 H 1 4.29 . . 2 . . . . . . . . 4190 1 140 . 1 1 22 22 GLY HA3 H 1 3.97 . . 2 . . . . . . . . 4190 1 141 . 1 1 23 23 LYS H H 1 7.33 . . 1 . . . . . . . . 4190 1 142 . 1 1 23 23 LYS HA H 1 4.90 . . 1 . . . . . . . . 4190 1 143 . 1 1 23 23 LYS HB2 H 1 1.88 . . 2 . . . . . . . . 4190 1 144 . 1 1 23 23 LYS HB3 H 1 1.59 . . 2 . . . . . . . . 4190 1 145 . 1 1 23 23 LYS HG2 H 1 1.49 . . 2 . . . . . . . . 4190 1 146 . 1 1 23 23 LYS HG3 H 1 1.38 . . 2 . . . . . . . . 4190 1 147 . 1 1 23 23 LYS HD2 H 1 1.66 . . 1 . . . . . . . . 4190 1 148 . 1 1 23 23 LYS HD3 H 1 1.66 . . 1 . . . . . . . . 4190 1 149 . 1 1 23 23 LYS HE2 H 1 2.98 . . 1 . . . . . . . . 4190 1 150 . 1 1 23 23 LYS HE3 H 1 2.98 . . 1 . . . . . . . . 4190 1 151 . 1 1 24 24 PRO HA H 1 4.59 . . 1 . . . . . . . . 4190 1 152 . 1 1 24 24 PRO HB2 H 1 1.87 . . 1 . . . . . . . . 4190 1 153 . 1 1 24 24 PRO HB3 H 1 1.87 . . 1 . . . . . . . . 4190 1 154 . 1 1 24 24 PRO HG2 H 1 2.01 . . 2 . . . . . . . . 4190 1 155 . 1 1 24 24 PRO HG3 H 1 1.81 . . 2 . . . . . . . . 4190 1 156 . 1 1 24 24 PRO HD2 H 1 3.74 . . 2 . . . . . . . . 4190 1 157 . 1 1 24 24 PRO HD3 H 1 3.62 . . 2 . . . . . . . . 4190 1 158 . 1 1 25 25 ASN H H 1 7.40 . . 1 . . . . . . . . 4190 1 159 . 1 1 25 25 ASN HA H 1 4.49 . . 1 . . . . . . . . 4190 1 160 . 1 1 25 25 ASN HB2 H 1 2.44 . . 2 . . . . . . . . 4190 1 161 . 1 1 25 25 ASN HB3 H 1 2.38 . . 2 . . . . . . . . 4190 1 162 . 1 1 26 26 GLY H H 1 7.80 . . 1 . . . . . . . . 4190 1 163 . 1 1 26 26 GLY HA2 H 1 4.84 . . 2 . . . . . . . . 4190 1 164 . 1 1 26 26 GLY HA3 H 1 4.11 . . 2 . . . . . . . . 4190 1 165 . 1 1 27 27 LYS H H 1 9.18 . . 1 . . . . . . . . 4190 1 166 . 1 1 27 27 LYS HA H 1 4.82 . . 1 . . . . . . . . 4190 1 167 . 1 1 27 27 LYS HB2 H 1 1.84 . . 1 . . . . . . . . 4190 1 168 . 1 1 27 27 LYS HB3 H 1 1.84 . . 1 . . . . . . . . 4190 1 169 . 1 1 27 27 LYS HG2 H 1 1.43 . . 1 . . . . . . . . 4190 1 170 . 1 1 27 27 LYS HG3 H 1 1.43 . . 1 . . . . . . . . 4190 1 171 . 1 1 27 27 LYS HD2 H 1 1.73 . . 2 . . . . . . . . 4190 1 172 . 1 1 27 27 LYS HD3 H 1 1.68 . . 2 . . . . . . . . 4190 1 173 . 1 1 27 27 LYS HE2 H 1 2.91 . . 1 . . . . . . . . 4190 1 174 . 1 1 27 27 LYS HE3 H 1 2.91 . . 1 . . . . . . . . 4190 1 175 . 1 1 28 28 CYS H H 1 8.67 . . 1 . . . . . . . . 4190 1 176 . 1 1 28 28 CYS HA H 1 4.81 . . 1 . . . . . . . . 4190 1 177 . 1 1 28 28 CYS HB2 H 1 2.79 . . 2 . . . . . . . . 4190 1 178 . 1 1 28 28 CYS HB3 H 1 2.47 . . 2 . . . . . . . . 4190 1 179 . 1 1 29 29 MET H H 1 8.93 . . 1 . . . . . . . . 4190 1 180 . 1 1 29 29 MET HA H 1 4.80 . . 1 . . . . . . . . 4190 1 181 . 1 1 29 29 MET HB2 H 1 1.83 . . 1 . . . . . . . . 4190 1 182 . 1 1 29 29 MET HB3 H 1 1.83 . . 1 . . . . . . . . 4190 1 183 . 1 1 29 29 MET HG2 H 1 2.45 . . 2 . . . . . . . . 4190 1 184 . 1 1 29 29 MET HG3 H 1 2.13 . . 2 . . . . . . . . 4190 1 185 . 1 1 30 30 ASN H H 1 9.45 . . 1 . . . . . . . . 4190 1 186 . 1 1 30 30 ASN HA H 1 4.34 . . 1 . . . . . . . . 4190 1 187 . 1 1 30 30 ASN HB2 H 1 3.07 . . 2 . . . . . . . . 4190 1 188 . 1 1 30 30 ASN HB3 H 1 2.82 . . 2 . . . . . . . . 4190 1 189 . 1 1 31 31 GLY H H 1 8.33 . . 1 . . . . . . . . 4190 1 190 . 1 1 31 31 GLY HA2 H 1 4.10 . . 2 . . . . . . . . 4190 1 191 . 1 1 31 31 GLY HA3 H 1 3.90 . . 2 . . . . . . . . 4190 1 192 . 1 1 32 32 LYS H H 1 7.65 . . 1 . . . . . . . . 4190 1 193 . 1 1 32 32 LYS HA H 1 5.43 . . 1 . . . . . . . . 4190 1 194 . 1 1 32 32 LYS HB2 H 1 1.83 . . 2 . . . . . . . . 4190 1 195 . 1 1 32 32 LYS HB3 H 1 1.72 . . 2 . . . . . . . . 4190 1 196 . 1 1 32 32 LYS HG2 H 1 1.48 . . 2 . . . . . . . . 4190 1 197 . 1 1 32 32 LYS HG3 H 1 1.24 . . 2 . . . . . . . . 4190 1 198 . 1 1 32 32 LYS HD2 H 1 1.61 . . 1 . . . . . . . . 4190 1 199 . 1 1 32 32 LYS HD3 H 1 1.61 . . 1 . . . . . . . . 4190 1 200 . 1 1 32 32 LYS HE2 H 1 2.98 . . 1 . . . . . . . . 4190 1 201 . 1 1 32 32 LYS HE3 H 1 2.98 . . 1 . . . . . . . . 4190 1 202 . 1 1 33 33 CYS H H 1 8.61 . . 1 . . . . . . . . 4190 1 203 . 1 1 33 33 CYS HA H 1 4.99 . . 1 . . . . . . . . 4190 1 204 . 1 1 33 33 CYS HB2 H 1 2.91 . . 2 . . . . . . . . 4190 1 205 . 1 1 33 33 CYS HB3 H 1 2.56 . . 2 . . . . . . . . 4190 1 206 . 1 1 34 34 ARG H H 1 9.50 . . 1 . . . . . . . . 4190 1 207 . 1 1 34 34 ARG HA H 1 4.90 . . 1 . . . . . . . . 4190 1 208 . 1 1 34 34 ARG HB2 H 1 1.74 . . 2 . . . . . . . . 4190 1 209 . 1 1 34 34 ARG HB3 H 1 1.62 . . 2 . . . . . . . . 4190 1 210 . 1 1 34 34 ARG HG2 H 1 1.16 . . 2 . . . . . . . . 4190 1 211 . 1 1 34 34 ARG HG3 H 1 1.04 . . 2 . . . . . . . . 4190 1 212 . 1 1 34 34 ARG HD2 H 1 2.65 . . 1 . . . . . . . . 4190 1 213 . 1 1 34 34 ARG HD3 H 1 2.65 . . 1 . . . . . . . . 4190 1 214 . 1 1 34 34 ARG HE H 1 6.82 . . 1 . . . . . . . . 4190 1 215 . 1 1 35 35 CYS H H 1 8.63 . . 1 . . . . . . . . 4190 1 216 . 1 1 35 35 CYS HA H 1 5.44 . . 1 . . . . . . . . 4190 1 217 . 1 1 35 35 CYS HB2 H 1 3.32 . . 2 . . . . . . . . 4190 1 218 . 1 1 35 35 CYS HB3 H 1 2.46 . . 2 . . . . . . . . 4190 1 219 . 1 1 36 36 TYR H H 1 8.30 . . 1 . . . . . . . . 4190 1 220 . 1 1 36 36 TYR HA H 1 4.79 . . 1 . . . . . . . . 4190 1 221 . 1 1 36 36 TYR HB2 H 1 3.10 . . 2 . . . . . . . . 4190 1 222 . 1 1 36 36 TYR HB3 H 1 2.63 . . 2 . . . . . . . . 4190 1 223 . 1 1 36 36 TYR HD1 H 1 6.9 . . 3 . . . . . . . . 4190 1 224 . 1 1 36 36 TYR HE1 H 1 6.6 . . 3 . . . . . . . . 4190 1 225 . 1 1 37 37 SER H H 1 8.21 . . 1 . . . . . . . . 4190 1 226 . 1 1 37 37 SER HA H 1 4.28 . . 1 . . . . . . . . 4190 1 227 . 1 1 37 37 SER HB2 H 1 3.87 . . 1 . . . . . . . . 4190 1 228 . 1 1 37 37 SER HB3 H 1 3.87 . . 1 . . . . . . . . 4190 1 stop_ save_