data_5675 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5675 _Entry.Title ; THREE DIMENSIONAL SOLUTION STRUCTURE OF HAINANTOXIN-I BY 2D 1H-NMR ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2003-01-23 _Entry.Accession_date 2003-01-23 _Entry.Last_release_date 2003-01-23 _Entry.Original_release_date 2003-01-23 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1.2.6 _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.ORCID _Entry_author.Entry_ID 1 D. Li . L. . . 5675 2 S. Liang . P. . . 5675 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 5675 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 174 5675 'coupling constants' 10 5675 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 . . 2008-07-16 . update BMRB 'Updating non-standard residue' 5675 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 5674 HAINANTOXIN-IV 5675 PDB 1NIX 'BMRB Entry Tracking System' 5675 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5675 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; Three-Dimensional Solution Structure of HAINANTOXIN-I by 2D 1H-NMR ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 D. Li . L. . . 5675 1 2 S. Liang . P. . . 5675 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'INHIBITOR CYSTINE KNOT MOTIF' 5675 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_HNTX-I _Assembly.Sf_category assembly _Assembly.Sf_framecode system_HNTX-I _Assembly.Entry_ID 5675 _Assembly.ID 1 _Assembly.Name HAINANTOXIN-I _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 5675 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-I 1 $HNTX-I . . . native . . . . . 5675 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 . . . . . . . . . . 5675 1 2 disulfide single . 1 . 1 CYS 9 9 SG . 1 . 1 CYS 22 22 SG . . . . . . . . . . 5675 1 3 disulfide single . 1 . 1 CYS 16 16 SG . 1 . 1 CYS 29 29 SG . . . . . . . . . . 5675 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 1NIX . . . . . . 5675 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID HAINANTOXIN-I system 5675 1 HNTX-I abbreviation 5675 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_HNTX-I _Entity.Sf_category entity _Entity.Sf_framecode HNTX-I _Entity.Entry_ID 5675 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name HAINANTOXIN-I _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 ; ECKGFGKSCVPGKNECCSGY ACNSRDKWCKVLX ; _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 33 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date 2008-03-24 _Entity.DB_query_revised_last_date 2008-01-16 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 yes PDB 1NIX . 'A Chain A, Three Dimensional SolutionStructure Of Hainantoxin-I By 2d 1h-Nmr' . . . . . 100.00 33 100 100 5e-14 . . . . 5675 1 2 yes SWISS-PROT P83591 . 'TXHA1_SELHA Hainantoxin-1 (Hainantoxin-I)(HnTx-I)' . . . . . 100.00 33 100 100 5e-14 . . . . 5675 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID HAINANTOXIN-I common 5675 1 HNTX-I abbreviation 5675 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 . 5675 1 2 . CYS . 5675 1 3 . LYS . 5675 1 4 . GLY . 5675 1 5 . PHE . 5675 1 6 . GLY . 5675 1 7 . LYS . 5675 1 8 . SER . 5675 1 9 . CYS . 5675 1 10 . VAL . 5675 1 11 . PRO . 5675 1 12 . GLY . 5675 1 13 . LYS . 5675 1 14 . ASN . 5675 1 15 . GLU . 5675 1 16 . CYS . 5675 1 17 . CYS . 5675 1 18 . SER . 5675 1 19 . GLY . 5675 1 20 . TYR . 5675 1 21 . ALA . 5675 1 22 . CYS . 5675 1 23 . ASN . 5675 1 24 . SER . 5675 1 25 . ARG . 5675 1 26 . ASP . 5675 1 27 . LYS . 5675 1 28 . TRP . 5675 1 29 . CYS . 5675 1 30 . LYS . 5675 1 31 . VAL . 5675 1 32 . LEU . 5675 1 33 . NLW . 5675 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 5675 1 . CYS 2 2 5675 1 . LYS 3 3 5675 1 . GLY 4 4 5675 1 . PHE 5 5 5675 1 . GLY 6 6 5675 1 . LYS 7 7 5675 1 . SER 8 8 5675 1 . CYS 9 9 5675 1 . VAL 10 10 5675 1 . PRO 11 11 5675 1 . GLY 12 12 5675 1 . LYS 13 13 5675 1 . ASN 14 14 5675 1 . GLU 15 15 5675 1 . CYS 16 16 5675 1 . CYS 17 17 5675 1 . SER 18 18 5675 1 . GLY 19 19 5675 1 . TYR 20 20 5675 1 . ALA 21 21 5675 1 . CYS 22 22 5675 1 . ASN 23 23 5675 1 . SER 24 24 5675 1 . ARG 25 25 5675 1 . ASP 26 26 5675 1 . LYS 27 27 5675 1 . TRP 28 28 5675 1 . CYS 29 29 5675 1 . LYS 30 30 5675 1 . VAL 31 31 5675 1 . LEU 32 32 5675 1 . NLW 33 33 5675 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 5675 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $HNTX-I . 209901 organism . 'Selenocosmia hainana' 'Chinese bird spider' . . Eukaryota Metazoa Selenocosmia hainana . . . . . . . . . venom . . . 5675 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 5675 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $HNTX-I . 'purified from the natural source' . . . . . . . . . . . . . . . . 5675 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_NLW _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NLW _Chem_comp.Entry_ID 5675 _Chem_comp.ID NLW _Chem_comp.Provenance PDB _Chem_comp.Name L-leucinamide _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code NLW _Chem_comp.PDB_code NLW _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2016-07-29 _Chem_comp.Modified_date 2016-07-29 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code L _Chem_comp.Three_letter_code NLW _Chem_comp.Number_atoms_all 23 _Chem_comp.Number_atoms_nh 9 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C6H14N2O/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H2,8,9)/t5-/m0/s1 _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 Leu _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 'C6 H14 N2 O' _Chem_comp.Formula_weight 130.188 _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 Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 5EXC _Chem_comp.Processing_site EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _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 CC(C)CC(C(=O)N)N SMILES 'OpenEye OEToolkits' 2.0.4 5675 NLW CC(C)C[C@@H](C(=O)N)N SMILES_CANONICAL 'OpenEye OEToolkits' 2.0.4 5675 NLW CC(C)C[C@H](N)C(N)=O SMILES_CANONICAL CACTVS 3.385 5675 NLW CC(C)C[CH](N)C(N)=O SMILES CACTVS 3.385 5675 NLW CC(CC(C(N)=O)N)C SMILES ACDLabs 12.01 5675 NLW FORGMRSGVSYZQR-YFKPBYRVSA-N InChIKey InChI 1.03 5675 NLW InChI=1S/C6H14N2O/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H2,8,9)/t5-/m0/s1 InChI InChI 1.03 5675 NLW 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 (2~{S})-2-azanyl-4-methyl-pentanamide 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 2.0.4 5675 NLW L-leucinamide 'SYSTEMATIC NAME' ACDLabs 12.01 5675 NLW 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 CD2 CD2 CD2 C1 . C . . N 0 . . . 1 no no . . . . 2.067 . -6.769 . -4.970 . 3.027 -0.064 1.098 1 . 5675 NLW CG CG CG C2 . C . . N 0 . . . 1 no no . . . . 2.744 . -5.409 . -4.992 . 1.965 0.197 0.028 2 . 5675 NLW CD1 CD1 CD1 C3 . C . . N 0 . . . 1 no no . . . . 4.083 . -5.512 . -5.704 . 2.266 -0.653 -1.208 3 . 5675 NLW CB CB CB C4 . C . . N 0 . . . 1 no no . . . . 2.935 . -4.920 . -3.570 . 0.586 -0.173 0.578 4 . 5675 NLW CA CA CA C5 . C . . S 0 . . . 1 no no . . . . 1.637 . -4.897 . -2.746 . -0.490 0.217 -0.438 5 . 5675 NLW N N N N1 . N . . N 0 . . . 1 no no . . . . 0.886 . -3.695 . -3.108 . -0.493 1.675 -0.613 6 . 5675 NLW C C C C6 . C . . N 0 . . . 1 no no . . . . 2.003 . -4.922 . -1.271 . -1.839 -0.232 0.061 7 . 5675 NLW O O O O1 . O . . N 0 . . . 1 no no . . . . 1.882 . -5.984 . -0.618 . -2.584 0.563 0.592 8 . 5675 NLW NH2 NH2 NH2 N2 . N . . N 0 . . . 1 no no . . . . 2.882 . -4.019 . -0.864 . -2.217 -1.518 -0.083 9 . 5675 NLW H1 H1 H1 H1 . H . . N 0 . . . 1 no no . . . . 1.099 . -6.689 . -4.454 . 2.863 0.605 1.943 10 . 5675 NLW H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . 1.905 . -7.114 . -6.002 . 2.958 -1.098 1.434 11 . 5675 NLW H3 H3 H3 H3 . H . . N 0 . . . 1 no no . . . . 2.707 . -7.489 . -4.439 . 4.017 0.117 0.679 12 . 5675 NLW H4 H4 H4 H4 . H . . N 0 . . . 1 no no . . . . 2.103 . -4.698 . -5.534 . 1.976 1.252 -0.245 13 . 5675 NLW H5 H5 H5 H5 . H . . N 0 . . . 1 no no . . . . 4.569 . -4.525 . -5.717 . 2.255 -1.708 -0.934 14 . 5675 NLW H6 H6 H6 H6 . H . . N 0 . . . 1 no no . . . . 4.726 . -6.230 . -5.174 . 1.510 -0.467 -1.970 15 . 5675 NLW H7 H7 H7 H7 . H . . N 0 . . . 1 no no . . . . 3.924 . -5.856 . -6.737 . 3.249 -0.389 -1.599 16 . 5675 NLW H8 H8 H8 H8 . H . . N 0 . . . 1 no no . . . . 3.654 . -5.584 . -3.068 . 0.543 -1.247 0.758 17 . 5675 NLW H9 H9 H9 H9 . H . . N 0 . . . 1 no no . . . . 3.342 . -3.899 . -3.605 . 0.412 0.360 1.513 18 . 5675 NLW H10 H10 H10 H10 . H . . N 0 . . . 1 no no . . . . 1.047 . -5.794 . -2.986 . -0.278 -0.263 -1.394 19 . 5675 NLW H11 H11 H11 H11 . H . . N 0 . . . 1 no no . . . . 0.036 . -3.661 . -2.582 . -1.150 1.953 -1.327 20 . 5675 NLW H12 H12 H12 H12 . H . . N 0 . . . 1 no no . . . . 1.436 . -2.885 . -2.905 . -0.687 2.144 0.259 21 . 5675 NLW H14 H14 H14 H14 . H . . N 0 . . . 1 no no . . . . 3.435 . -4.191 . -0.049 . -1.620 -2.154 -0.507 22 . 5675 NLW H15 H15 H15 H15 . H . . N 0 . . . 1 no no . . . . 2.993 . -3.165 . -1.372 . -3.085 -1.807 0.239 23 . 5675 NLW 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 CD1 CG no N 1 . 5675 NLW 2 . SING CG CD2 no N 2 . 5675 NLW 3 . SING CG CB no N 3 . 5675 NLW 4 . SING CB CA no N 4 . 5675 NLW 5 . SING N CA no N 5 . 5675 NLW 6 . SING CA C no N 6 . 5675 NLW 7 . SING C NH2 no N 7 . 5675 NLW 8 . DOUB C O no N 8 . 5675 NLW 9 . SING CD2 H1 no N 9 . 5675 NLW 10 . SING CD2 H2 no N 10 . 5675 NLW 11 . SING CD2 H3 no N 11 . 5675 NLW 12 . SING CG H4 no N 12 . 5675 NLW 13 . SING CD1 H5 no N 13 . 5675 NLW 14 . SING CD1 H6 no N 14 . 5675 NLW 15 . SING CD1 H7 no N 15 . 5675 NLW 16 . SING CB H8 no N 16 . 5675 NLW 17 . SING CB H9 no N 17 . 5675 NLW 18 . SING CA H10 no N 18 . 5675 NLW 19 . SING N H11 no N 19 . 5675 NLW 20 . SING N H12 no N 20 . 5675 NLW 21 . SING NH2 H14 no N 21 . 5675 NLW 22 . SING NH2 H15 no N 22 . 5675 NLW stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5675 _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 HAINANTOXIN-I . . . 1 $HNTX-I . . 4.5 . . mM . . . . 5675 1 2 'L deuterium acetic acid buffer' . . . . . . . 20 . . mM . . . . 5675 1 3 H2O . . . . . . . 90 . . % . . . . 5675 1 4 D2O . . . . . . . 10 . . % . . . . 5675 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 5675 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 HAINANTOXIN-I . . . 1 $HNTX-I . . 4.5 . . mM . . . . 5675 2 2 'L deuterium acetic acid buffer' . . . . . . . 20 . . mM . . . . 5675 2 3 D2O . . . . . . . 100 . . % . . . . 5675 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_1 _Sample_condition_list.Entry_ID 5675 _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 0.02 mM 5675 1 pH 4.00 0.2 n/a 5675 1 pressure 1 . atm 5675 1 temperature 288.00 1 K 5675 1 stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR _Software.Sf_category software _Software.Sf_framecode X-PLOR _Software.Entry_ID 5675 _Software.ID 1 _Software.Name X-PLOR _Software.Version 3.851 _Software.Details BRUNGER loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 5675 1 stop_ save_ save_FELIX _Software.Sf_category software _Software.Sf_framecode FELIX _Software.Entry_ID 5675 _Software.ID 2 _Software.Name FELIX _Software.Version 98.0 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 5675 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 5675 _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 5675 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer BRUKER DRX . 500 . . . 5675 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 5675 _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_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5675 1 2 DQF-COSY . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5675 1 3 TOCSY . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5675 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 5675 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 TSP 'methyl protons' . . . . ppm 0.0 internal direct 1.0 internal cylindrical . . . 5675 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 5675 _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 . 5675 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 HA H 1 4.18 0.02 . . . . . . . . . . 5675 1 2 . 1 1 1 1 GLU HB2 H 1 2.17 0.02 . . . . . . . . . . 5675 1 3 . 1 1 1 1 GLU HG2 H 1 2.49 0.02 . . . . . . . . . . 5675 1 4 . 1 1 2 2 CYS H H 1 8.81 0.02 . . . . . . . . . . 5675 1 5 . 1 1 2 2 CYS HA H 1 4.94 0.02 . . . . . . . . . . 5675 1 6 . 1 1 2 2 CYS HB2 H 1 3.03 0.02 . . . . . . . . . . 5675 1 7 . 1 1 2 2 CYS HB3 H 1 3.27 0.02 . . . . . . . . . . 5675 1 8 . 1 1 3 3 LYS H H 1 8.78 0.02 . . . . . . . . . . 5675 1 9 . 1 1 3 3 LYS HA H 1 4.34 0.02 . . . . . . . . . . 5675 1 10 . 1 1 3 3 LYS HB2 H 1 1.70 0.02 . . . . . . . . . . 5675 1 11 . 1 1 3 3 LYS HB3 H 1 1.75 0.02 . . . . . . . . . . 5675 1 12 . 1 1 3 3 LYS HG2 H 1 1.35 0.02 . . . . . . . . . . 5675 1 13 . 1 1 3 3 LYS HG3 H 1 1.56 0.02 . . . . . . . . . . 5675 1 14 . 1 1 3 3 LYS HD2 H 1 1.46 0.02 . . . . . . . . . . 5675 1 15 . 1 1 3 3 LYS HE2 H 1 2.97 0.02 . . . . . . . . . . 5675 1 16 . 1 1 4 4 GLY H H 1 8.07 0.02 . . . . . . . . . . 5675 1 17 . 1 1 4 4 GLY HA2 H 1 3.46 0.02 . . . . . . . . . . 5675 1 18 . 1 1 4 4 GLY HA3 H 1 3.72 0.02 . . . . . . . . . . 5675 1 19 . 1 1 5 5 PHE H H 1 7.64 0.02 . . . . . . . . . . 5675 1 20 . 1 1 5 5 PHE HA H 1 3.71 0.02 . . . . . . . . . . 5675 1 21 . 1 1 5 5 PHE HB2 H 1 2.69 0.02 . . . . . . . . . . 5675 1 22 . 1 1 5 5 PHE HB3 H 1 3.07 0.02 . . . . . . . . . . 5675 1 23 . 1 1 5 5 PHE HD1 H 1 7.29 0.02 . . . . . . . . . . 5675 1 24 . 1 1 5 5 PHE HD2 H 1 7.29 0.02 . . . . . . . . . . 5675 1 25 . 1 1 5 5 PHE HE1 H 1 7.61 0.02 . . . . . . . . . . 5675 1 26 . 1 1 5 5 PHE HE2 H 1 7.61 0.02 . . . . . . . . . . 5675 1 27 . 1 1 5 5 PHE HZ H 1 7.52 0.02 . . . . . . . . . . 5675 1 28 . 1 1 6 6 GLY H H 1 8.66 0.02 . . . . . . . . . . 5675 1 29 . 1 1 6 6 GLY HA2 H 1 2.96 0.02 . . . . . . . . . . 5675 1 30 . 1 1 6 6 GLY HA3 H 1 3.50 0.02 . . . . . . . . . . 5675 1 31 . 1 1 7 7 LYS H H 1 7.49 0.02 . . . . . . . . . . 5675 1 32 . 1 1 7 7 LYS HA H 1 4.35 0.02 . . . . . . . . . . 5675 1 33 . 1 1 7 7 LYS HB2 H 1 1.95 0.02 . . . . . . . . . . 5675 1 34 . 1 1 7 7 LYS HG2 H 1 1.16 0.02 . . . . . . . . . . 5675 1 35 . 1 1 7 7 LYS HG3 H 1 1.42 0.02 . . . . . . . . . . 5675 1 36 . 1 1 7 7 LYS HD2 H 1 1.57 0.02 . . . . . . . . . . 5675 1 37 . 1 1 7 7 LYS HD3 H 1 1.75 0.02 . . . . . . . . . . 5675 1 38 . 1 1 7 7 LYS HE2 H 1 2.97 0.02 . . . . . . . . . . 5675 1 39 . 1 1 7 7 LYS HZ1 H 1 7.53 0.02 . . . . . . . . . . 5675 1 40 . 1 1 7 7 LYS HZ2 H 1 7.53 0.02 . . . . . . . . . . 5675 1 41 . 1 1 7 7 LYS HZ3 H 1 7.53 0.02 . . . . . . . . . . 5675 1 42 . 1 1 8 8 SER H H 1 8.49 0.02 . . . . . . . . . . 5675 1 43 . 1 1 8 8 SER HA H 1 4.86 0.02 . . . . . . . . . . 5675 1 44 . 1 1 8 8 SER HB2 H 1 3.95 0.02 . . . . . . . . . . 5675 1 45 . 1 1 9 9 CYS H H 1 8.23 0.02 . . . . . . . . . . 5675 1 46 . 1 1 9 9 CYS HA H 1 5.03 0.02 . . . . . . . . . . 5675 1 47 . 1 1 9 9 CYS HB2 H 1 3.03 0.02 . . . . . . . . . . 5675 1 48 . 1 1 9 9 CYS HB3 H 1 3.20 0.02 . . . . . . . . . . 5675 1 49 . 1 1 10 10 VAL H H 1 8.72 0.02 . . . . . . . . . . 5675 1 50 . 1 1 10 10 VAL HA H 1 4.37 0.02 . . . . . . . . . . 5675 1 51 . 1 1 10 10 VAL HB H 1 1.81 0.02 . . . . . . . . . . 5675 1 52 . 1 1 10 10 VAL HG11 H 1 0.90 0.02 . . . . . . . . . . 5675 1 53 . 1 1 10 10 VAL HG12 H 1 0.90 0.02 . . . . . . . . . . 5675 1 54 . 1 1 10 10 VAL HG13 H 1 0.90 0.02 . . . . . . . . . . 5675 1 55 . 1 1 10 10 VAL HG21 H 1 0.96 0.02 . . . . . . . . . . 5675 1 56 . 1 1 10 10 VAL HG22 H 1 0.96 0.02 . . . . . . . . . . 5675 1 57 . 1 1 10 10 VAL HG23 H 1 0.96 0.02 . . . . . . . . . . 5675 1 58 . 1 1 11 11 PRO HA H 1 4.01 0.02 . . . . . . . . . . 5675 1 59 . 1 1 11 11 PRO HB2 H 1 1.95 0.02 . . . . . . . . . . 5675 1 60 . 1 1 11 11 PRO HB3 H 1 2.22 0.02 . . . . . . . . . . 5675 1 61 . 1 1 11 11 PRO HG2 H 1 1.72 0.02 . . . . . . . . . . 5675 1 62 . 1 1 11 11 PRO HG3 H 1 2.13 0.02 . . . . . . . . . . 5675 1 63 . 1 1 11 11 PRO HD2 H 1 3.79 0.02 . . . . . . . . . . 5675 1 64 . 1 1 11 11 PRO HD3 H 1 4.1 0.02 . . . . . . . . . . 5675 1 65 . 1 1 12 12 GLY H H 1 8.76 0.02 . . . . . . . . . . 5675 1 66 . 1 1 12 12 GLY HA2 H 1 3.81 0.02 . . . . . . . . . . 5675 1 67 . 1 1 12 12 GLY HA3 H 1 4.30 0.02 . . . . . . . . . . 5675 1 68 . 1 1 13 13 LYS H H 1 7.58 0.02 . . . . . . . . . . 5675 1 69 . 1 1 13 13 LYS HA H 1 4.52 0.02 . . . . . . . . . . 5675 1 70 . 1 1 13 13 LYS HB2 H 1 1.82 0.02 . . . . . . . . . . 5675 1 71 . 1 1 13 13 LYS HB3 H 1 2.04 0.02 . . . . . . . . . . 5675 1 72 . 1 1 13 13 LYS HG2 H 1 1.29 0.02 . . . . . . . . . . 5675 1 73 . 1 1 13 13 LYS HG3 H 1 1.44 0.02 . . . . . . . . . . 5675 1 74 . 1 1 13 13 LYS HD2 H 1 1.61 0.02 . . . . . . . . . . 5675 1 75 . 1 1 13 13 LYS HD3 H 1 1.75 0.02 . . . . . . . . . . 5675 1 76 . 1 1 13 13 LYS HE2 H 1 2.96 0.02 . . . . . . . . . . 5675 1 77 . 1 1 14 14 ASN H H 1 8.54 0.02 . . . . . . . . . . 5675 1 78 . 1 1 14 14 ASN HA H 1 4.70 0.02 . . . . . . . . . . 5675 1 79 . 1 1 14 14 ASN HB2 H 1 2.73 0.02 . . . . . . . . . . 5675 1 80 . 1 1 14 14 ASN HB3 H 1 3.07 0.02 . . . . . . . . . . 5675 1 81 . 1 1 14 14 ASN HD21 H 1 6.88 0.02 . . . . . . . . . . 5675 1 82 . 1 1 14 14 ASN HD22 H 1 7.61 0.02 . . . . . . . . . . 5675 1 83 . 1 1 15 15 GLU H H 1 8.94 0.02 . . . . . . . . . . 5675 1 84 . 1 1 15 15 GLU HA H 1 4.29 0.02 . . . . . . . . . . 5675 1 85 . 1 1 15 15 GLU HB2 H 1 2.03 0.02 . . . . . . . . . . 5675 1 86 . 1 1 15 15 GLU HB3 H 1 2.12 0.02 . . . . . . . . . . 5675 1 87 . 1 1 15 15 GLU HG2 H 1 2.24 0.02 . . . . . . . . . . 5675 1 88 . 1 1 16 16 CYS H H 1 8.28 0.02 . . . . . . . . . . 5675 1 89 . 1 1 16 16 CYS HA H 1 5.27 0.02 . . . . . . . . . . 5675 1 90 . 1 1 16 16 CYS HB2 H 1 2.84 0.02 . . . . . . . . . . 5675 1 91 . 1 1 16 16 CYS HB3 H 1 3.11 0.02 . . . . . . . . . . 5675 1 92 . 1 1 17 17 CYS H H 1 9.36 0.02 . . . . . . . . . . 5675 1 93 . 1 1 17 17 CYS HA H 1 4.61 0.02 . . . . . . . . . . 5675 1 94 . 1 1 17 17 CYS HB2 H 1 2.55 0.02 . . . . . . . . . . 5675 1 95 . 1 1 17 17 CYS HB3 H 1 3.58 0.02 . . . . . . . . . . 5675 1 96 . 1 1 18 18 SER H H 1 8.51 0.02 . . . . . . . . . . 5675 1 97 . 1 1 18 18 SER HA H 1 4.33 0.02 . . . . . . . . . . 5675 1 98 . 1 1 18 18 SER HB2 H 1 3.9 0.02 . . . . . . . . . . 5675 1 99 . 1 1 19 19 GLY H H 1 8.89 0.02 . . . . . . . . . . 5675 1 100 . 1 1 19 19 GLY HA2 H 1 3.52 0.02 . . . . . . . . . . 5675 1 101 . 1 1 19 19 GLY HA3 H 1 4.15 0.02 . . . . . . . . . . 5675 1 102 . 1 1 20 20 TYR H H 1 8.33 0.02 . . . . . . . . . . 5675 1 103 . 1 1 20 20 TYR HA H 1 5.32 0.02 . . . . . . . . . . 5675 1 104 . 1 1 20 20 TYR HB2 H 1 2.83 0.02 . . . . . . . . . . 5675 1 105 . 1 1 20 20 TYR HB3 H 1 3.19 0.02 . . . . . . . . . . 5675 1 106 . 1 1 21 21 ALA H H 1 9.37 0.02 . . . . . . . . . . 5675 1 107 . 1 1 21 21 ALA HA H 1 4.67 0.02 . . . . . . . . . . 5675 1 108 . 1 1 21 21 ALA HB1 H 1 1.41 0.02 . . . . . . . . . . 5675 1 109 . 1 1 21 21 ALA HB2 H 1 1.41 0.02 . . . . . . . . . . 5675 1 110 . 1 1 21 21 ALA HB3 H 1 1.41 0.02 . . . . . . . . . . 5675 1 111 . 1 1 22 22 CYS H H 1 8.84 0.02 . . . . . . . . . . 5675 1 112 . 1 1 22 22 CYS HA H 1 4.61 0.02 . . . . . . . . . . 5675 1 113 . 1 1 22 22 CYS HB2 H 1 3.12 0.02 . . . . . . . . . . 5675 1 114 . 1 1 23 23 ASN H H 1 8.10 0.02 . . . . . . . . . . 5675 1 115 . 1 1 23 23 ASN HA H 1 4.61 0.02 . . . . . . . . . . 5675 1 116 . 1 1 23 23 ASN HB2 H 1 2.54 0.02 . . . . . . . . . . 5675 1 117 . 1 1 23 23 ASN HB3 H 1 2.82 0.02 . . . . . . . . . . 5675 1 118 . 1 1 23 23 ASN HD21 H 1 7.25 0.02 . . . . . . . . . . 5675 1 119 . 1 1 23 23 ASN HD22 H 1 7.91 0.02 . . . . . . . . . . 5675 1 120 . 1 1 24 24 SER H H 1 8.99 0.02 . . . . . . . . . . 5675 1 121 . 1 1 24 24 SER HA H 1 3.92 0.02 . . . . . . . . . . 5675 1 122 . 1 1 25 25 ARG H H 1 7.86 0.02 . . . . . . . . . . 5675 1 123 . 1 1 25 25 ARG HA H 1 4.24 0.02 . . . . . . . . . . 5675 1 124 . 1 1 25 25 ARG HB2 H 1 1.81 0.02 . . . . . . . . . . 5675 1 125 . 1 1 25 25 ARG HG2 H 1 1.52 0.02 . . . . . . . . . . 5675 1 126 . 1 1 25 25 ARG HG3 H 1 1.66 0.02 . . . . . . . . . . 5675 1 127 . 1 1 25 25 ARG HD2 H 1 3.19 0.02 . . . . . . . . . . 5675 1 128 . 1 1 25 25 ARG HH11 H 1 7.22 0.02 . . . . . . . . . . 5675 1 129 . 1 1 26 26 ASP H H 1 8.18 0.02 . . . . . . . . . . 5675 1 130 . 1 1 26 26 ASP HA H 1 4.47 0.02 . . . . . . . . . . 5675 1 131 . 1 1 26 26 ASP HB2 H 1 1.79 0.02 . . . . . . . . . . 5675 1 132 . 1 1 26 26 ASP HB3 H 1 1.88 0.02 . . . . . . . . . . 5675 1 133 . 1 1 27 27 LYS H H 1 8.21 0.02 . . . . . . . . . . 5675 1 134 . 1 1 27 27 LYS HA H 1 3.90 0.02 . . . . . . . . . . 5675 1 135 . 1 1 27 27 LYS HB2 H 1 2.08 0.02 . . . . . . . . . . 5675 1 136 . 1 1 27 27 LYS HB3 H 1 2.32 0.02 . . . . . . . . . . 5675 1 137 . 1 1 27 27 LYS HG2 H 1 1.21 0.02 . . . . . . . . . . 5675 1 138 . 1 1 27 27 LYS HD2 H 1 1.67 0.02 . . . . . . . . . . 5675 1 139 . 1 1 27 27 LYS HD3 H 1 1.77 0.02 . . . . . . . . . . 5675 1 140 . 1 1 27 27 LYS HE2 H 1 3.05 0.02 . . . . . . . . . . 5675 1 141 . 1 1 27 27 LYS HZ1 H 1 7.57 0.02 . . . . . . . . . . 5675 1 142 . 1 1 27 27 LYS HZ2 H 1 7.57 0.02 . . . . . . . . . . 5675 1 143 . 1 1 27 27 LYS HZ3 H 1 7.57 0.02 . . . . . . . . . . 5675 1 144 . 1 1 28 28 TRP H H 1 7.02 0.02 . . . . . . . . . . 5675 1 145 . 1 1 28 28 TRP HA H 1 5.40 0.02 . . . . . . . . . . 5675 1 146 . 1 1 28 28 TRP HB2 H 1 2.57 0.02 . . . . . . . . . . 5675 1 147 . 1 1 28 28 TRP HB3 H 1 3.04 0.02 . . . . . . . . . . 5675 1 148 . 1 1 28 28 TRP HD1 H 1 6.97 0.02 . . . . . . . . . . 5675 1 149 . 1 1 28 28 TRP HE1 H 1 10.18 0.02 . . . . . . . . . . 5675 1 150 . 1 1 28 28 TRP HZ2 H 1 7.22 0.02 . . . . . . . . . . 5675 1 151 . 1 1 28 28 TRP HH2 H 1 6.88 0.02 . . . . . . . . . . 5675 1 152 . 1 1 28 28 TRP HZ3 H 1 7.24 0.02 . . . . . . . . . . 5675 1 153 . 1 1 28 28 TRP HE3 H 1 7.45 0.02 . . . . . . . . . . 5675 1 154 . 1 1 29 29 CYS H H 1 8.38 0.02 . . . . . . . . . . 5675 1 155 . 1 1 29 29 CYS HA H 1 4.86 0.02 . . . . . . . . . . 5675 1 156 . 1 1 29 29 CYS HB2 H 1 2.55 0.02 . . . . . . . . . . 5675 1 157 . 1 1 29 29 CYS HB3 H 1 3.20 0.02 . . . . . . . . . . 5675 1 158 . 1 1 30 30 LYS H H 1 8.93 0.02 . . . . . . . . . . 5675 1 159 . 1 1 30 30 LYS HA H 1 5.04 0.02 . . . . . . . . . . 5675 1 160 . 1 1 30 30 LYS HB2 H 1 1.67 0.02 . . . . . . . . . . 5675 1 161 . 1 1 30 30 LYS HB3 H 1 1.95 0.02 . . . . . . . . . . 5675 1 162 . 1 1 30 30 LYS HG2 H 1 1.10 0.02 . . . . . . . . . . 5675 1 163 . 1 1 30 30 LYS HG3 H 1 1.27 0.02 . . . . . . . . . . 5675 1 164 . 1 1 30 30 LYS HD2 H 1 1.44 0.02 . . . . . . . . . . 5675 1 165 . 1 1 30 30 LYS HD3 H 1 1.49 0.02 . . . . . . . . . . 5675 1 166 . 1 1 30 30 LYS HE2 H 1 2.47 0.02 . . . . . . . . . . 5675 1 167 . 1 1 30 30 LYS HE3 H 1 2.54 0.02 . . . . . . . . . . 5675 1 168 . 1 1 31 31 VAL H H 1 8.68 0.02 . . . . . . . . . . 5675 1 169 . 1 1 31 31 VAL HA H 1 3.83 0.02 . . . . . . . . . . 5675 1 170 . 1 1 31 31 VAL HB H 1 2.04 0.02 . . . . . . . . . . 5675 1 171 . 1 1 31 31 VAL HG11 H 1 0.91 0.02 . . . . . . . . . . 5675 1 172 . 1 1 31 31 VAL HG12 H 1 0.91 0.02 . . . . . . . . . . 5675 1 173 . 1 1 31 31 VAL HG13 H 1 0.91 0.02 . . . . . . . . . . 5675 1 174 . 1 1 31 31 VAL HG21 H 1 1.06 0.02 . . . . . . . . . . 5675 1 175 . 1 1 31 31 VAL HG22 H 1 1.06 0.02 . . . . . . . . . . 5675 1 176 . 1 1 31 31 VAL HG23 H 1 1.06 0.02 . . . . . . . . . . 5675 1 177 . 1 1 32 32 LEU H H 1 8.07 0.02 . . . . . . . . . . 5675 1 178 . 1 1 32 32 LEU HA H 1 4.30 0.02 . . . . . . . . . . 5675 1 179 . 1 1 32 32 LEU HB2 H 1 1.27 0.02 . . . . . . . . . . 5675 1 180 . 1 1 32 32 LEU HB3 H 1 1.48 0.02 . . . . . . . . . . 5675 1 181 . 1 1 32 32 LEU HG H 1 1.38 0.02 . . . . . . . . . . 5675 1 182 . 1 1 32 32 LEU HD11 H 1 0.85 0.02 . . . . . . . . . . 5675 1 183 . 1 1 32 32 LEU HD12 H 1 0.85 0.02 . . . . . . . . . . 5675 1 184 . 1 1 32 32 LEU HD13 H 1 0.85 0.02 . . . . . . . . . . 5675 1 185 . 1 1 33 33 NLW H H 1 8.29 0.02 . . . . . . . . . . 5675 1 186 . 1 1 33 33 NLW HA H 1 4.34 0.02 . . . . . . . . . . 5675 1 187 . 1 1 33 33 NLW HB2 H 1 1.55 0.02 . . . . . . . . . . 5675 1 188 . 1 1 33 33 NLW HG H 1 1.65 0.02 . . . . . . . . . . 5675 1 189 . 1 1 33 33 NLW HD1 H 1 0.86 0.02 . . . . . . . . . . 5675 1 190 . 1 1 33 33 NLW HD2 H 1 0.93 0.02 . . . . . . . . . . 5675 1 stop_ save_