data_6067 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6067 _Entry.Title ; Structure-Activity Relationships in a Sodium Channels Inhibitor Hainantoxin-Iv ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2004-01-08 _Entry.Accession_date 2004-01-08 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version . _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 D. Li . L. . 6067 2 S. Lu . Y. . 6067 3 X. Gu . C. . 6067 4 S. Liang . P. . 6067 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 6067 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 219 6067 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 . . . 2008-07-16 . update BMRB 'Updating non-standard residue' 6067 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 6066 'mutant at residue 27 and 29' 6067 PDB 1RYG 'BMRB Entry Tracking System' 6067 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 6067 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 15201273 _Citation.Full_citation . _Citation.Title ; Structure-Activity Relationships of Hainantoxin-IV, structure determination of active and inactive sodium channel blockers ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume 279 _Citation.Journal_issue 36 _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 37734 _Citation.Page_last 37740 _Citation.Year 2004 _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 D. Li . L. . 6067 1 2 Y. Xiao . . . 6067 1 3 X. Xu . . . 6067 1 4 X. Xong . . . 6067 1 5 S. Lu . Y. . 6067 1 6 Z. Liu . . . 6067 1 7 Q. Zhu . . . 6067 1 8 M. Wang . . . 6067 1 9 X. Gu . C. . 6067 1 10 S. Liang . P. . 6067 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'INHIBITOR CYSTINE KNOT MOTIF' 6067 1 NEUROTOXIN 6067 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_HNTX-IV _Assembly.Sf_category assembly _Assembly.Sf_framecode system_HNTX-IV _Assembly.Entry_ID 6067 _Assembly.ID 1 _Assembly.Name 'K27A Hainantoxin-IV' _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 6067 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 Hainantoxin-IV 1 $HNTX-IV . . . native . . . . . 6067 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 2 2 SG . 1 . 1 CYS 17 17 SG . . . . . . . . . . 6067 1 2 disulfide single . 1 . 1 CYS 9 9 SG . 1 . 1 CYS 24 24 SG . . . . . . . . . . 6067 1 3 disulfide single . 1 . 1 CYS 16 16 SG . 1 . 1 CYS 31 31 SG . . . . . . . . . . 6067 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 . PDB 1RYG . . . . . . 6067 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID HNTX-IV abbreviation 6067 1 'K27A Hainantoxin-IV' system 6067 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_HNTX-IV _Entity.Sf_category entity _Entity.Sf_framecode HNTX-IV _Entity.Entry_ID 6067 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'K27A Hainantoxin-IV' _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 ; ECLGFGKGCNPSNDQCCKSS NLVCSRKHAWCKYEIX ; _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 36 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-28 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 BMRB 5674 . HNTX-IV . . . . . 97.14 35 97.06 97.06 2.07e-14 . . . . 6067 1 2 no PDB 1NIY . "Three Dimensional Solution Structure Of Hainantoxin-Iv By 2d 1h-Nmr" . . . . . 97.14 36 97.06 97.06 1.69e-14 . . . . 6067 1 3 no PDB 1RYG . "Three Dimensional Solution Structure Of The R29a Mutant Of Sodium Channels Inhibitor Hainantoxin-Iv By 2d 1h-Nmr" . . . . . 97.14 36 100.00 100.00 2.54e-15 . . . . 6067 1 4 no GB ADB56725 . "HNTX-IV precursor [Haplopelma hainanum]" . . . . . 97.14 86 97.06 97.06 2.39e-15 . . . . 6067 1 5 no GB ADB56726 . "HNTX-IV.2 precursor [Haplopelma hainanum]" . . . . . 97.14 86 97.06 97.06 2.52e-15 . . . . 6067 1 6 no GB ADB56830 . "HNTX-IV.3 precursor [Haplopelma hainanum]" . . . . . 97.14 86 97.06 97.06 2.29e-15 . . . . 6067 1 7 no SP D2Y232 . "RecName: Full=Mu-theraphotoxin-Hhn1b; Short=Mu-TRTX-Hhn1b; AltName: Full=Hainantoxin-4; AltName: Full=Hainantoxin-IV; Short=HnT" . . . . . 97.14 86 97.06 97.06 2.39e-15 . . . . 6067 1 8 no SP D2Y233 . "RecName: Full=Mu-theraphotoxin-Hhn1b; Short=Mu-TRTX-Hhn1b; AltName: Full=Hainantoxin-4.2; AltName: Full=Hainantoxin-IV.2; Short" . . . . . 97.14 86 97.06 97.06 2.52e-15 . . . . 6067 1 9 no SP D2Y2D7 . "RecName: Full=Mu-theraphotoxin-Hhn1b; Short=Mu-TRTX-Hhn1b; AltName: Full=Hainantoxin-4.3; AltName: Full=Hainantoxin-IV.3; Short" . . . . . 97.14 86 97.06 97.06 2.29e-15 . . . . 6067 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID HNTX-IV abbreviation 6067 1 'K27A Hainantoxin-IV' common 6067 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 . GLU . 6067 1 2 . CYS . 6067 1 3 . LEU . 6067 1 4 . GLY . 6067 1 5 . PHE . 6067 1 6 . GLY . 6067 1 7 . LYS . 6067 1 8 . GLY . 6067 1 9 . CYS . 6067 1 10 . ASN . 6067 1 11 . PRO . 6067 1 12 . SER . 6067 1 13 . ASN . 6067 1 14 . ASP . 6067 1 15 . GLN . 6067 1 16 . CYS . 6067 1 17 . CYS . 6067 1 18 . LYS . 6067 1 19 . SER . 6067 1 20 . SER . 6067 1 21 . ASN . 6067 1 22 . LEU . 6067 1 23 . VAL . 6067 1 24 . CYS . 6067 1 25 . SER . 6067 1 26 . ARG . 6067 1 27 . LYS . 6067 1 28 . HIS . 6067 1 29 . ALA . 6067 1 30 . TRP . 6067 1 31 . CYS . 6067 1 32 . LYS . 6067 1 33 . TYR . 6067 1 34 . GLU . 6067 1 35 . ILE . 6067 1 36 . NH2 . 6067 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 . GLU 1 1 6067 1 . CYS 2 2 6067 1 . LEU 3 3 6067 1 . GLY 4 4 6067 1 . PHE 5 5 6067 1 . GLY 6 6 6067 1 . LYS 7 7 6067 1 . GLY 8 8 6067 1 . CYS 9 9 6067 1 . ASN 10 10 6067 1 . PRO 11 11 6067 1 . SER 12 12 6067 1 . ASN 13 13 6067 1 . ASP 14 14 6067 1 . GLN 15 15 6067 1 . CYS 16 16 6067 1 . CYS 17 17 6067 1 . LYS 18 18 6067 1 . SER 19 19 6067 1 . SER 20 20 6067 1 . ASN 21 21 6067 1 . LEU 22 22 6067 1 . VAL 23 23 6067 1 . CYS 24 24 6067 1 . SER 25 25 6067 1 . ARG 26 26 6067 1 . LYS 27 27 6067 1 . HIS 28 28 6067 1 . ALA 29 29 6067 1 . TRP 30 30 6067 1 . CYS 31 31 6067 1 . LYS 32 32 6067 1 . TYR 33 33 6067 1 . GLU 34 34 6067 1 . ILE 35 35 6067 1 . NH2 36 36 6067 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 6067 _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 $HNTX-IV . . . . 'Selenocosmia hainana' 'Chinese bird hunting spider' . . Eukaryota Metazoa Selenocosmia hainana . . . 'venom gland' . . . . . . . . . . . . . . . . . 6067 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 6067 _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 $HNTX-IV . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . 'SYNTHESIZED USING STANDARD FMOC CHEMISTRY.' . . 6067 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_NH2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NH2 _Chem_comp.Entry_ID 6067 _Chem_comp.ID NH2 _Chem_comp.Provenance . _Chem_comp.Name 'AMINO GROUP' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code NH2 _Chem_comp.Ambiguous_flag yes _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2008-10-14 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code NH2 _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'H2 N' _Chem_comp.Formula_weight 16.023 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 2FLY _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Mon Aug 29 14:48:08 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1/H3N/h1H3 InChI InChI 1.02b 6067 NH2 N SMILES ACDLabs 10.04 6067 NH2 [NH2] SMILES CACTVS 3.341 6067 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 6067 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 6067 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 6067 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 6067 NH2 stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID ammonia 'SYSTEMATIC NAME' ACDLabs 10.04 6067 NH2 l^{2}-azane 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 6067 NH2 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N . N . . N . . N 0 . . . . no no . . . . 10.091 . 8.978 . -7.810 . 0.000 0.000 0.000 1 . 6067 NH2 HN1 . HN1 . . H . . N 0 . . . . no no . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 6067 NH2 HN2 . HN2 . . H . . N 0 . . . . no no . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 6067 NH2 stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N HN1 no N 1 . 6067 NH2 2 . SING N HN2 no N 2 . 6067 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 6067 _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 'K27A Hainantoxin-IV' . . . 1 $HNTX-IV . . 5.0 . . mM . . . . 6067 1 2 'deuterium acetic acid BU' . . . . . . . 20 . . mM . . . . 6067 1 3 H2O . . . . . . . 90 . . % . . . . 6067 1 4 D2O . . . . . . . 10 . . % . . . . 6067 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_1 _Sample_condition_list.Entry_ID 6067 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 20 0.01 mM 6067 1 pH 4.00 0.1 pH 6067 1 pressure 1 . atm 6067 1 temperature 295 1 K 6067 1 stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR _Software.Sf_category software _Software.Sf_framecode X-PLOR _Software.Entry_ID 6067 _Software.ID 1 _Software.Name X-PLOR _Software.Version 3.851 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 6067 1 stop_ save_ save_FELIX _Software.Sf_category software _Software.Sf_framecode FELIX _Software.Entry_ID 6067 _Software.ID 2 _Software.Name FELIX _Software.Version 98.0 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 6067 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 6067 _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 6067 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 BRUKER DRX . 500 . . . 6067 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 6067 _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 $sample_cond_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 6067 1 2 DQF-COSY . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 6067 1 3 TOCSY . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 6067 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 6067 _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 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . 1 $entry_citation . . 1 $entry_citation 6067 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chemical_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 6067 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample_1 . 6067 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 GLU HG2 H 1 2.49 . . . . . . . . . . . 6067 1 2 . 1 1 1 1 GLU HA H 1 4.17 . . . . . . . . . . . 6067 1 3 . 1 1 1 1 GLU HB2 H 1 2.17 . . . . . . . . . . . 6067 1 4 . 1 1 2 2 CYS H H 1 8.75 . . . . . . . . . . . 6067 1 5 . 1 1 2 2 CYS HB3 H 1 3.36 . . . . . . . . . . . 6067 1 6 . 1 1 2 2 CYS HA H 1 5.06 . . . . . . . . . . . 6067 1 7 . 1 1 2 2 CYS HB2 H 1 3.24 . . . . . . . . . . . 6067 1 8 . 1 1 3 3 LEU H H 1 8.76 . . . . . . . . . . . 6067 1 9 . 1 1 3 3 LEU HB3 H 1 1.82 . . . . . . . . . . . 6067 1 10 . 1 1 3 3 LEU HD11 H 1 0.87 . . . . . . . . . . . 6067 1 11 . 1 1 3 3 LEU HD12 H 1 0.87 . . . . . . . . . . . 6067 1 12 . 1 1 3 3 LEU HD13 H 1 0.87 . . . . . . . . . . . 6067 1 13 . 1 1 3 3 LEU HD21 H 1 0.98 . . . . . . . . . . . 6067 1 14 . 1 1 3 3 LEU HD22 H 1 0.98 . . . . . . . . . . . 6067 1 15 . 1 1 3 3 LEU HD23 H 1 0.98 . . . . . . . . . . . 6067 1 16 . 1 1 3 3 LEU HG H 1 1.62 . . . . . . . . . . . 6067 1 17 . 1 1 3 3 LEU HA H 1 4.39 . . . . . . . . . . . 6067 1 18 . 1 1 3 3 LEU HB2 H 1 1.39 . . . . . . . . . . . 6067 1 19 . 1 1 4 4 GLY H H 1 8.01 . . . . . . . . . . . 6067 1 20 . 1 1 4 4 GLY HA3 H 1 4.16 . . . . . . . . . . . 6067 1 21 . 1 1 4 4 GLY HA2 H 1 3.70 . . . . . . . . . . . 6067 1 22 . 1 1 5 5 PHE H H 1 8.42 . . . . . . . . . . . 6067 1 23 . 1 1 5 5 PHE HB3 H 1 2.99 . . . . . . . . . . . 6067 1 24 . 1 1 5 5 PHE HD1 H 1 6.89 . . . . . . . . . . . 6067 1 25 . 1 1 5 5 PHE HD2 H 1 6.89 . . . . . . . . . . . 6067 1 26 . 1 1 5 5 PHE HE1 H 1 7.35 . . . . . . . . . . . 6067 1 27 . 1 1 5 5 PHE HE2 H 1 7.35 . . . . . . . . . . . 6067 1 28 . 1 1 5 5 PHE HA H 1 3.61 . . . . . . . . . . . 6067 1 29 . 1 1 5 5 PHE HB2 H 1 2.84 . . . . . . . . . . . 6067 1 30 . 1 1 6 6 GLY H H 1 8.58 . . . . . . . . . . . 6067 1 31 . 1 1 6 6 GLY HA3 H 1 3.64 . . . . . . . . . . . 6067 1 32 . 1 1 6 6 GLY HA2 H 1 2.91 . . . . . . . . . . . 6067 1 33 . 1 1 7 7 LYS H H 1 7.46 . . . . . . . . . . . 6067 1 34 . 1 1 7 7 LYS HB3 H 1 2.01 . . . . . . . . . . . 6067 1 35 . 1 1 7 7 LYS HG2 H 1 1.24 . . . . . . . . . . . 6067 1 36 . 1 1 7 7 LYS HG3 H 1 1.54 . . . . . . . . . . . 6067 1 37 . 1 1 7 7 LYS HD2 H 1 1.67 . . . . . . . . . . . 6067 1 38 . 1 1 7 7 LYS HE2 H 1 2.99 . . . . . . . . . . . 6067 1 39 . 1 1 7 7 LYS HZ1 H 1 7.57 . . . . . . . . . . . 6067 1 40 . 1 1 7 7 LYS HZ2 H 1 7.57 . . . . . . . . . . . 6067 1 41 . 1 1 7 7 LYS HZ3 H 1 7.57 . . . . . . . . . . . 6067 1 42 . 1 1 7 7 LYS HA H 1 4.32 . . . . . . . . . . . 6067 1 43 . 1 1 7 7 LYS HB2 H 1 1.85 . . . . . . . . . . . 6067 1 44 . 1 1 8 8 GLY H H 1 8.65 . . . . . . . . . . . 6067 1 45 . 1 1 8 8 GLY HA3 H 1 4.50 . . . . . . . . . . . 6067 1 46 . 1 1 8 8 GLY HA2 H 1 3.73 . . . . . . . . . . . 6067 1 47 . 1 1 9 9 CYS H H 1 8.11 . . . . . . . . . . . 6067 1 48 . 1 1 9 9 CYS HB3 H 1 3.13 . . . . . . . . . . . 6067 1 49 . 1 1 9 9 CYS HA H 1 4.88 . . . . . . . . . . . 6067 1 50 . 1 1 9 9 CYS HB2 H 1 3.00 . . . . . . . . . . . 6067 1 51 . 1 1 10 10 ASN H H 1 9.13 . . . . . . . . . . . 6067 1 52 . 1 1 10 10 ASN HB3 H 1 3.04 . . . . . . . . . . . 6067 1 53 . 1 1 10 10 ASN HD21 H 1 7.11 . . . . . . . . . . . 6067 1 54 . 1 1 10 10 ASN HD22 H 1 7.73 . . . . . . . . . . . 6067 1 55 . 1 1 10 10 ASN HA H 1 5.16 . . . . . . . . . . . 6067 1 56 . 1 1 10 10 ASN HB2 H 1 2.77 . . . . . . . . . . . 6067 1 57 . 1 1 11 11 PRO HB3 H 1 2.09 . . . . . . . . . . . 6067 1 58 . 1 1 11 11 PRO HG2 H 1 1.87 . . . . . . . . . . . 6067 1 59 . 1 1 11 11 PRO HG3 H 1 2.06 . . . . . . . . . . . 6067 1 60 . 1 1 11 11 PRO HD2 H 1 3.90 . . . . . . . . . . . 6067 1 61 . 1 1 11 11 PRO HD3 H 1 3.94 . . . . . . . . . . . 6067 1 62 . 1 1 11 11 PRO HA H 1 3.81 . . . . . . . . . . . 6067 1 63 . 1 1 11 11 PRO HB2 H 1 1.98 . . . . . . . . . . . 6067 1 64 . 1 1 12 12 SER H H 1 7.83 . . . . . . . . . . . 6067 1 65 . 1 1 12 12 SER HB3 H 1 3.95 . . . . . . . . . . . 6067 1 66 . 1 1 12 12 SER HA H 1 4.47 . . . . . . . . . . . 6067 1 67 . 1 1 12 12 SER HB2 H 1 3.85 . . . . . . . . . . . 6067 1 68 . 1 1 13 13 ASN H H 1 7.7 . . . . . . . . . . . 6067 1 69 . 1 1 13 13 ASN HD21 H 1 6.87 . . . . . . . . . . . 6067 1 70 . 1 1 13 13 ASN HD22 H 1 7.53 . . . . . . . . . . . 6067 1 71 . 1 1 13 13 ASN HA H 1 4.68 . . . . . . . . . . . 6067 1 72 . 1 1 13 13 ASN HB2 H 1 2.64 . . . . . . . . . . . 6067 1 73 . 1 1 14 14 ASP H H 1 8.7 . . . . . . . . . . . 6067 1 74 . 1 1 14 14 ASP HB3 H 1 3.05 . . . . . . . . . . . 6067 1 75 . 1 1 14 14 ASP HA H 1 4.13 . . . . . . . . . . . 6067 1 76 . 1 1 14 14 ASP HB2 H 1 2.54 . . . . . . . . . . . 6067 1 77 . 1 1 15 15 GLN H H 1 8.11 . . . . . . . . . . . 6067 1 78 . 1 1 15 15 GLN HB3 H 1 2.76 . . . . . . . . . . . 6067 1 79 . 1 1 15 15 GLN HG2 H 1 2.36 . . . . . . . . . . . 6067 1 80 . 1 1 15 15 GLN HG3 H 1 2.44 . . . . . . . . . . . 6067 1 81 . 1 1 15 15 GLN HE21 H 1 6.90 . . . . . . . . . . . 6067 1 82 . 1 1 15 15 GLN HE22 H 1 7.09 . . . . . . . . . . . 6067 1 83 . 1 1 15 15 GLN HA H 1 4.66 . . . . . . . . . . . 6067 1 84 . 1 1 15 15 GLN HB2 H 1 1.80 . . . . . . . . . . . 6067 1 85 . 1 1 16 16 CYS H H 1 9.33 . . . . . . . . . . . 6067 1 86 . 1 1 16 16 CYS HB3 H 1 2.81 . . . . . . . . . . . 6067 1 87 . 1 1 16 16 CYS HA H 1 5.03 . . . . . . . . . . . 6067 1 88 . 1 1 16 16 CYS HB2 H 1 2.68 . . . . . . . . . . . 6067 1 89 . 1 1 17 17 CYS H H 1 9.21 . . . . . . . . . . . 6067 1 90 . 1 1 17 17 CYS HB3 H 1 3.26 . . . . . . . . . . . 6067 1 91 . 1 1 17 17 CYS HA H 1 4.63 . . . . . . . . . . . 6067 1 92 . 1 1 17 17 CYS HB2 H 1 2.88 . . . . . . . . . . . 6067 1 93 . 1 1 18 18 LYS H H 1 8.94 . . . . . . . . . . . 6067 1 94 . 1 1 18 18 LYS HG2 H 1 1.68 . . . . . . . . . . . 6067 1 95 . 1 1 18 18 LYS HD2 H 1 1.78 . . . . . . . . . . . 6067 1 96 . 1 1 18 18 LYS HE2 H 1 3.11 . . . . . . . . . . . 6067 1 97 . 1 1 18 18 LYS HZ1 H 1 7.57 . . . . . . . . . . . 6067 1 98 . 1 1 18 18 LYS HZ2 H 1 7.57 . . . . . . . . . . . 6067 1 99 . 1 1 18 18 LYS HZ3 H 1 7.57 . . . . . . . . . . . 6067 1 100 . 1 1 18 18 LYS HA H 1 4.36 . . . . . . . . . . . 6067 1 101 . 1 1 18 18 LYS HB2 H 1 1.98 . . . . . . . . . . . 6067 1 102 . 1 1 19 19 SER H H 1 8.88 . . . . . . . . . . . 6067 1 103 . 1 1 19 19 SER HB3 H 1 4.08 . . . . . . . . . . . 6067 1 104 . 1 1 19 19 SER HA H 1 4.35 . . . . . . . . . . . 6067 1 105 . 1 1 19 19 SER HB2 H 1 3.99 . . . . . . . . . . . 6067 1 106 . 1 1 20 20 SER H H 1 6.96 . . . . . . . . . . . 6067 1 107 . 1 1 20 20 SER HB3 H 1 4.29 . . . . . . . . . . . 6067 1 108 . 1 1 20 20 SER HA H 1 4.83 . . . . . . . . . . . 6067 1 109 . 1 1 20 20 SER HB2 H 1 3.78 . . . . . . . . . . . 6067 1 110 . 1 1 21 21 ASN H H 1 8.18 . . . . . . . . . . . 6067 1 111 . 1 1 21 21 ASN HB3 H 1 3.30 . . . . . . . . . . . 6067 1 112 . 1 1 21 21 ASN HD21 H 1 6.96 . . . . . . . . . . . 6067 1 113 . 1 1 21 21 ASN HD22 H 1 7.51 . . . . . . . . . . . 6067 1 114 . 1 1 21 21 ASN HA H 1 4.47 . . . . . . . . . . . 6067 1 115 . 1 1 21 21 ASN HB2 H 1 3.04 . . . . . . . . . . . 6067 1 116 . 1 1 22 22 LEU H H 1 7.11 . . . . . . . . . . . 6067 1 117 . 1 1 22 22 LEU HB3 H 1 1.89 . . . . . . . . . . . 6067 1 118 . 1 1 22 22 LEU HD11 H 1 0.29 . . . . . . . . . . . 6067 1 119 . 1 1 22 22 LEU HD12 H 1 0.29 . . . . . . . . . . . 6067 1 120 . 1 1 22 22 LEU HD13 H 1 0.29 . . . . . . . . . . . 6067 1 121 . 1 1 22 22 LEU HD21 H 1 0.99 . . . . . . . . . . . 6067 1 122 . 1 1 22 22 LEU HD22 H 1 0.99 . . . . . . . . . . . 6067 1 123 . 1 1 22 22 LEU HD23 H 1 0.99 . . . . . . . . . . . 6067 1 124 . 1 1 22 22 LEU HG H 1 1.50 . . . . . . . . . . . 6067 1 125 . 1 1 22 22 LEU HA H 1 5.09 . . . . . . . . . . . 6067 1 126 . 1 1 22 22 LEU HB2 H 1 0.86 . . . . . . . . . . . 6067 1 127 . 1 1 23 23 VAL H H 1 9.16 . . . . . . . . . . . 6067 1 128 . 1 1 23 23 VAL HG11 H 1 0.82 . . . . . . . . . . . 6067 1 129 . 1 1 23 23 VAL HG12 H 1 0.82 . . . . . . . . . . . 6067 1 130 . 1 1 23 23 VAL HG13 H 1 0.82 . . . . . . . . . . . 6067 1 131 . 1 1 23 23 VAL HG21 H 1 0.90 . . . . . . . . . . . 6067 1 132 . 1 1 23 23 VAL HG22 H 1 0.90 . . . . . . . . . . . 6067 1 133 . 1 1 23 23 VAL HG23 H 1 0.90 . . . . . . . . . . . 6067 1 134 . 1 1 23 23 VAL HA H 1 4.39 . . . . . . . . . . . 6067 1 135 . 1 1 23 23 VAL HB H 1 1.94 . . . . . . . . . . . 6067 1 136 . 1 1 24 24 CYS H H 1 9.42 . . . . . . . . . . . 6067 1 137 . 1 1 24 24 CYS HB3 H 1 3.15 . . . . . . . . . . . 6067 1 138 . 1 1 24 24 CYS HA H 1 4.58 . . . . . . . . . . . 6067 1 139 . 1 1 24 24 CYS HB2 H 1 2.65 . . . . . . . . . . . 6067 1 140 . 1 1 25 25 SER H H 1 8.06 . . . . . . . . . . . 6067 1 141 . 1 1 25 25 SER HB3 H 1 4.04 . . . . . . . . . . . 6067 1 142 . 1 1 25 25 SER HA H 1 4.44 . . . . . . . . . . . 6067 1 143 . 1 1 25 25 SER HB2 H 1 3.78 . . . . . . . . . . . 6067 1 144 . 1 1 26 26 ARG H H 1 8.83 . . . . . . . . . . . 6067 1 145 . 1 1 26 26 ARG HG2 H 1 1.66 . . . . . . . . . . . 6067 1 146 . 1 1 26 26 ARG HG3 H 1 1.75 . . . . . . . . . . . 6067 1 147 . 1 1 26 26 ARG HD2 H 1 3.22 . . . . . . . . . . . 6067 1 148 . 1 1 26 26 ARG HE H 1 7.27 . . . . . . . . . . . 6067 1 149 . 1 1 26 26 ARG HA H 1 3.91 . . . . . . . . . . . 6067 1 150 . 1 1 26 26 ARG HB2 H 1 1.84 . . . . . . . . . . . 6067 1 151 . 1 1 27 27 LYS H H 1 7.87 . . . . . . . . . . . 6067 1 152 . 1 1 27 27 LYS HA H 1 4.07 . . . . . . . . . . . 6067 1 153 . 1 1 27 27 LYS HB3 H 1 1.31 . . . . . . . . . . . 6067 1 154 . 1 1 27 27 LYS HB2 H 1 1.52 . . . . . . . . . . . 6067 1 155 . 1 1 27 27 LYS HG2 H 1 0.98 . . . . . . . . . . . 6067 1 156 . 1 1 27 27 LYS HG3 H 1 1.13 . . . . . . . . . . . 6067 1 157 . 1 1 27 27 LYS HD2 H 1 1.55 . . . . . . . . . . . 6067 1 158 . 1 1 27 27 LYS HE2 H 1 2.91 . . . . . . . . . . . 6067 1 159 . 1 1 28 28 HIS H H 1 7.39 . . . . . . . . . . . 6067 1 160 . 1 1 28 28 HIS HB3 H 1 1.88 . . . . . . . . . . . 6067 1 161 . 1 1 28 28 HIS HD2 H 1 8.50 . . . . . . . . . . . 6067 1 162 . 1 1 28 28 HIS HE1 H 1 7.17 . . . . . . . . . . . 6067 1 163 . 1 1 28 28 HIS HA H 1 4.44 . . . . . . . . . . . 6067 1 164 . 1 1 28 28 HIS HB2 H 1 1.91 . . . . . . . . . . . 6067 1 165 . 1 1 29 29 ALA H H 1 8.33 . . . . . . . . . . . 6067 1 166 . 1 1 29 29 ALA HA H 1 4.1 . . . . . . . . . . . 6067 1 167 . 1 1 29 29 ALA HB1 H 1 1.41 . . . . . . . . . . . 6067 1 168 . 1 1 29 29 ALA HB2 H 1 1.41 . . . . . . . . . . . 6067 1 169 . 1 1 29 29 ALA HB3 H 1 1.41 . . . . . . . . . . . 6067 1 170 . 1 1 30 30 TRP H H 1 7.23 . . . . . . . . . . . 6067 1 171 . 1 1 30 30 TRP HB3 H 1 3.02 . . . . . . . . . . . 6067 1 172 . 1 1 30 30 TRP HD1 H 1 6.94 . . . . . . . . . . . 6067 1 173 . 1 1 30 30 TRP HE1 H 1 10.12 . . . . . . . . . . . 6067 1 174 . 1 1 30 30 TRP HE3 H 1 7.14 . . . . . . . . . . . 6067 1 175 . 1 1 30 30 TRP HZ2 H 1 7.00 . . . . . . . . . . . 6067 1 176 . 1 1 30 30 TRP HZ3 H 1 7.10 . . . . . . . . . . . 6067 1 177 . 1 1 30 30 TRP HH2 H 1 7.04 . . . . . . . . . . . 6067 1 178 . 1 1 30 30 TRP HA H 1 5.47 . . . . . . . . . . . 6067 1 179 . 1 1 30 30 TRP HB2 H 1 2.54 . . . . . . . . . . . 6067 1 180 . 1 1 31 31 CYS H H 1 8.61 . . . . . . . . . . . 6067 1 181 . 1 1 31 31 CYS HB3 H 1 3.17 . . . . . . . . . . . 6067 1 182 . 1 1 31 31 CYS HA H 1 4.89 . . . . . . . . . . . 6067 1 183 . 1 1 31 31 CYS HB2 H 1 2.56 . . . . . . . . . . . 6067 1 184 . 1 1 32 32 LYS H H 1 9.21 . . . . . . . . . . . 6067 1 185 . 1 1 32 32 LYS HB3 H 1 2.02 . . . . . . . . . . . 6067 1 186 . 1 1 32 32 LYS HG2 H 1 1.33 . . . . . . . . . . . 6067 1 187 . 1 1 32 32 LYS HG3 H 1 1.48 . . . . . . . . . . . 6067 1 188 . 1 1 32 32 LYS HD2 H 1 1.50 . . . . . . . . . . . 6067 1 189 . 1 1 32 32 LYS HD3 H 1 1.65 . . . . . . . . . . . 6067 1 190 . 1 1 32 32 LYS HE2 H 1 2.83 . . . . . . . . . . . 6067 1 191 . 1 1 32 32 LYS HE3 H 1 2.93 . . . . . . . . . . . 6067 1 192 . 1 1 32 32 LYS HA H 1 4.75 . . . . . . . . . . . 6067 1 193 . 1 1 32 32 LYS HB2 H 1 1.76 . . . . . . . . . . . 6067 1 194 . 1 1 33 33 TYR H H 1 8.13 . . . . . . . . . . . 6067 1 195 . 1 1 33 33 TYR HB3 H 1 3.21 . . . . . . . . . . . 6067 1 196 . 1 1 33 33 TYR HD1 H 1 7.22 . . . . . . . . . . . 6067 1 197 . 1 1 33 33 TYR HD2 H 1 7.22 . . . . . . . . . . . 6067 1 198 . 1 1 33 33 TYR HE1 H 1 6.68 . . . . . . . . . . . 6067 1 199 . 1 1 33 33 TYR HE2 H 1 6.68 . . . . . . . . . . . 6067 1 200 . 1 1 33 33 TYR HA H 1 5.03 . . . . . . . . . . . 6067 1 201 . 1 1 33 33 TYR HB2 H 1 2.90 . . . . . . . . . . . 6067 1 202 . 1 1 34 34 GLU H H 1 8.77 . . . . . . . . . . . 6067 1 203 . 1 1 34 34 GLU HB3 H 1 2.06 . . . . . . . . . . . 6067 1 204 . 1 1 34 34 GLU HG2 H 1 2.29 . . . . . . . . . . . 6067 1 205 . 1 1 34 34 GLU HA H 1 4.42 . . . . . . . . . . . 6067 1 206 . 1 1 34 34 GLU HB2 H 1 1.90 . . . . . . . . . . . 6067 1 207 . 1 1 35 35 ILE H H 1 8.29 . . . . . . . . . . . 6067 1 208 . 1 1 35 35 ILE HG21 H 1 0.96 . . . . . . . . . . . 6067 1 209 . 1 1 35 35 ILE HG22 H 1 0.96 . . . . . . . . . . . 6067 1 210 . 1 1 35 35 ILE HG23 H 1 0.96 . . . . . . . . . . . 6067 1 211 . 1 1 35 35 ILE HG12 H 1 1.24 . . . . . . . . . . . 6067 1 212 . 1 1 35 35 ILE HG13 H 1 1.52 . . . . . . . . . . . 6067 1 213 . 1 1 35 35 ILE HD11 H 1 0.89 . . . . . . . . . . . 6067 1 214 . 1 1 35 35 ILE HD12 H 1 0.89 . . . . . . . . . . . 6067 1 215 . 1 1 35 35 ILE HD13 H 1 0.89 . . . . . . . . . . . 6067 1 216 . 1 1 35 35 ILE HA H 1 4.2 . . . . . . . . . . . 6067 1 217 . 1 1 35 35 ILE HB H 1 1.88 . . . . . . . . . . . 6067 1 218 . 1 1 36 36 NH2 HN1 H 1 7.73 . . . . . . . . . . . 6067 1 219 . 1 1 36 36 NH2 HN2 H 1 7.18 . . . . . . . . . . . 6067 1 stop_ save_