data_30424 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30424 _Entry.Title ; LyeTxI-b, a synthetic peptide derived from Lycosa erythrognatha spider venom, shows potent antibiotic activity, in vitro and in vivo ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-03-01 _Entry.Accession_date 2018-03-01 _Entry.Last_release_date 2018-05-14 _Entry.Original_release_date 2018-05-14 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_experimental_methods.ID _Entry_experimental_methods.Method _Entry_experimental_methods.Subtype _Entry_experimental_methods.Entry_ID 1 'SOLUTION NMR' 'SOLUTION NMR' 30424 stop_ 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 M. 'de Lima' M. E. . . 30424 2 P. 'dos Reis' P. V. . . 30424 3 J. Resende J. M. . . 30424 4 R. Verly R. M. . . 30424 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'ANTIMICROBIAL PROTEIN' . 30424 'antimicrobial peptide' . 30424 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30424 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 75 30424 '15N chemical shifts' 29 30424 '1H chemical shifts' 170 30424 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 2 . . 2019-05-06 2018-03-01 update BMRB 'update entry citation' 30424 1 . . 2018-05-24 2018-03-01 original author 'original release' 30424 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6CL3 . 30424 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30424 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.3389/fmicb.2018.00667 _Citation.PubMed_ID 29681894 _Citation.Full_citation . _Citation.Title ; LyeTxI-b, a Synthetic Peptide Derived From Lycosa erythrognatha Spider Venom, Shows Potent Antibiotic Activity in Vitro and in Vivo ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Front. Microbiol.' _Citation.Journal_name_full 'Frontiers in microbiology' _Citation.Journal_volume 9 _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN 1664-302X _Citation.Journal_CSD 0353 _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 667 _Citation.Page_last 667 _Citation.Year 2018 _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 Pablo Reis . . . . 30424 1 2 Daiane Boff D. . . . 30424 1 3 Rodrigo Verly R. M. . . 30424 1 4 Marcella Melo-Braga M. N. . . 30424 1 5 Maria Cortes M. E. . . 30424 1 6 Daniel Santos D. M. . . 30424 1 7 Adriano Pimenta . . . . 30424 1 8 Flavio Amaral F. A. . . 30424 1 9 Jarbas Resende J. M. . . 30424 1 10 Maria 'de Lima' M. E. . . 30424 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30424 _Assembly.ID 1 _Assembly.Name 'Peptide LyeTxI-b' _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 . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . 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 entity_1 1 $entity_1 A A yes . . . . . . 30424 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30424 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; XIWLTALKFLGKNLGKLAKQ QLAKLX ; _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 yes _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 26 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2725.407 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . 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 0 ACE . 30424 1 2 1 ILE . 30424 1 3 2 TRP . 30424 1 4 3 LEU . 30424 1 5 4 THR . 30424 1 6 5 ALA . 30424 1 7 6 LEU . 30424 1 8 7 LYS . 30424 1 9 8 PHE . 30424 1 10 9 LEU . 30424 1 11 10 GLY . 30424 1 12 11 LYS . 30424 1 13 12 ASN . 30424 1 14 13 LEU . 30424 1 15 14 GLY . 30424 1 16 15 LYS . 30424 1 17 16 LEU . 30424 1 18 17 ALA . 30424 1 19 18 LYS . 30424 1 20 19 GLN . 30424 1 21 20 GLN . 30424 1 22 21 LEU . 30424 1 23 22 ALA . 30424 1 24 23 LYS . 30424 1 25 24 LEU . 30424 1 26 25 NH2 . 30424 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 . ACE 1 1 30424 1 . ILE 2 2 30424 1 . TRP 3 3 30424 1 . LEU 4 4 30424 1 . THR 5 5 30424 1 . ALA 6 6 30424 1 . LEU 7 7 30424 1 . LYS 8 8 30424 1 . PHE 9 9 30424 1 . LEU 10 10 30424 1 . GLY 11 11 30424 1 . LYS 12 12 30424 1 . ASN 13 13 30424 1 . LEU 14 14 30424 1 . GLY 15 15 30424 1 . LYS 16 16 30424 1 . LEU 17 17 30424 1 . ALA 18 18 30424 1 . LYS 19 19 30424 1 . GLN 20 20 30424 1 . GLN 21 21 30424 1 . LEU 22 22 30424 1 . ALA 23 23 30424 1 . LYS 24 24 30424 1 . LEU 25 25 30424 1 . NH2 26 26 30424 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 30424 _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 $entity_1 . 332789 organism . 'Lycosa erythrognatha' Spider . . Eukaryota Metazoa Lycosa erythrognatha . . . . . . . . . . . . . 30424 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 30424 _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 $entity_1 . 'chemical synthesis' . . . . . . . . . . . . . . . . 30424 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 30424 _Chem_comp.ID NH2 _Chem_comp.Provenance PDB _Chem_comp.Name 'AMINO GROUP' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code NH2 _Chem_comp.PDB_code NH2 _Chem_comp.Ambiguous_flag yes _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _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 3 _Chem_comp.Number_atoms_nh 1 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1/H3N/h1H3 _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 'OpenEye OEToolkits' _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 . _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 30424 NH2 N SMILES ACDLabs 10.04 30424 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 30424 NH2 [NH2] SMILES CACTVS 3.341 30424 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 30424 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 30424 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30424 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 30424 NH2 l^{2}-azane 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 30424 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 . N . . N 0 . . . 1 no no . . . . 10.091 . 8.978 . -7.810 . 0.000 0.000 0.000 1 . 30424 NH2 HN1 HN1 HN1 1HN . H . . N 0 . . . 1 no no . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 30424 NH2 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 no no . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 30424 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 . 30424 NH2 2 . SING N HN2 no N 2 . 30424 NH2 stop_ save_ save_chem_comp_ACE _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ACE _Chem_comp.Entry_ID 30424 _Chem_comp.ID ACE _Chem_comp.Provenance PDB _Chem_comp.Name 'ACETYL GROUP' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code ACE _Chem_comp.PDB_code ACE _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces ACU _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code ACE _Chem_comp.Number_atoms_all 7 _Chem_comp.Number_atoms_nh 3 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C2H4O/c1-2-3/h2H,1H3 _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 'C2 H4 O' _Chem_comp.Formula_weight 44.053 _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 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=O SMILES CACTVS 3.341 30424 ACE CC=O SMILES 'OpenEye OEToolkits' 1.5.0 30424 ACE CC=O SMILES_CANONICAL CACTVS 3.341 30424 ACE CC=O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30424 ACE IKHGUXGNUITLKF-UHFFFAOYSA-N InChIKey InChI 1.03 30424 ACE InChI=1S/C2H4O/c1-2-3/h2H,1H3 InChI InChI 1.03 30424 ACE O=CC SMILES ACDLabs 10.04 30424 ACE 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 acetaldehyde 'SYSTEMATIC NAME' ACDLabs 10.04 30424 ACE ethanal 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 30424 ACE 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 C C C C . C . . N 0 . . . 1 no no . . . . 0.772 . -10.072 . 6.578 . -0.133 0.453 0.000 1 . 30424 ACE O O O O . O . . N 0 . . . 1 no no . . . . 1.973 . -10.223 . 6.862 . -1.113 -0.252 0.000 2 . 30424 ACE CH3 CH3 CH3 CH3 . C . . N 0 . . . 1 no no . . . . -0.322 . -10.677 . 7.405 . 1.241 -0.167 0.000 3 . 30424 ACE H H H H . H . . N 0 . . . 1 no no . . . . 0.685 . -9.453 . 5.669 . -0.240 1.528 0.000 4 . 30424 ACE H1 H1 H1 1H . H . . N 0 . . . 1 no no . . . . -1.191 . -10.444 . 7.018 . 1.360 -0.785 0.890 5 . 30424 ACE H2 H2 H2 2H . H . . N 0 . . . 1 no no . . . . -0.269 . -10.331 . 8.320 . 1.360 -0.785 -0.890 6 . 30424 ACE H3 H3 H3 3H . H . . N 0 . . . 1 no no . . . . -0.221 . -11.652 . 7.418 . 1.995 0.620 0.000 7 . 30424 ACE 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 . DOUB C O no N 1 . 30424 ACE 2 . SING C CH3 no N 2 . 30424 ACE 3 . SING C H no N 3 . 30424 ACE 4 . SING CH3 H1 no N 4 . 30424 ACE 5 . SING CH3 H2 no N 5 . 30424 ACE 6 . SING CH3 H3 no N 6 . 30424 ACE stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30424 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '2 mM LyeTxI-b, 20 mM phosphate buffer, 1 mM DSS, TFE-d2/H2O (60:40%, v/v)' _Sample.Aggregate_sample_number . _Sample.Solvent_system 'TFE-d2/H2O (60:40%, v/v)' _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 LyeTxI-b 'natural abundance' . . 1 $entity_1 . . 2 . . mM . . . . 30424 1 2 'phosphate buffer' 'natural abundance' . . . . . . 20 . . mM . . . . 30424 1 3 DSS 'natural abundance' . . . . . . 1 . . mM . . . . 30424 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 30424 _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 7.0 . pH 30424 1 pressure 1 . atm 30424 1 temperature 293 . K 30424 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30424 _Software.ID 1 _Software.Type . _Software.Name NMRView _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, One Moon Scientific' . . 30424 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 30424 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30424 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 30424 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 30424 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30424 _Software.ID 3 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 30424 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 30424 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30424 _Software.ID 4 _Software.Type . _Software.Name 'X-PLOR NIH' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 30424 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 30424 4 'structure calculation' 30424 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 30424 _Software.ID 5 _Software.Type . _Software.Name Molmol _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Koradi, Billeter and Wuthrich' . . 30424 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 30424 5 stop_ save_ save_software_6 _Software.Sf_category software _Software.Sf_framecode software_6 _Software.Entry_ID 30424 _Software.ID 6 _Software.Type . _Software.Name TALOS _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Cornilescu, Delaglio and Bax' . . 30424 6 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure calculation' 30424 6 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 30424 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'Avance III 600' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600.043 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 30424 _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_1 Bruker 'Avance III 600' . 600.043 . . . 30424 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 30424 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30424 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30424 1 3 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30424 1 4 '2D 1H-15N HMQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30424 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 30424 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details '(DSS) SODIUM 2,2-DIMETHYL- 2-SILAPENTANE-5-SULFONATE' loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . 30424 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_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 30424 _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_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H TOCSY' . . . 30424 1 2 '2D 1H-1H NOESY' . . . 30424 1 3 '2D 1H-13C HSQC' . . . 30424 1 4 '2D 1H-15N HMQC' . . . 30424 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 ILE H H 1 7.665 . . . . . . . A 1 ILE H . 30424 1 2 . 1 1 2 2 ILE HA H 1 3.954 . . . . . . . A 1 ILE HA . 30424 1 3 . 1 1 2 2 ILE HB H 1 1.985 . . . . . . . A 1 ILE HB . 30424 1 4 . 1 1 2 2 ILE CB C 13 38.438 . . . . . . . A 1 ILE CB . 30424 1 5 . 1 1 2 2 ILE CD1 C 13 22.513 . . . . . . . A 1 ILE CD1 . 30424 1 6 . 1 1 2 2 ILE N N 15 125.438 . . . . . . . A 1 ILE N . 30424 1 7 . 1 1 3 3 TRP H H 1 7.284 . . . . . . . A 2 TRP H . 30424 1 8 . 1 1 3 3 TRP HA H 1 4.528 . . . . . . . A 2 TRP HA . 30424 1 9 . 1 1 3 3 TRP HB2 H 1 3.343 . . . . . . . A 2 TRP HB2 . 30424 1 10 . 1 1 3 3 TRP HB3 H 1 3.451 . . . . . . . A 2 TRP HB3 . 30424 1 11 . 1 1 3 3 TRP HD1 H 1 7.213 . . . . . . . A 2 TRP HD1 . 30424 1 12 . 1 1 3 3 TRP HE1 H 1 9.814 . . . . . . . A 2 TRP HE1 . 30424 1 13 . 1 1 3 3 TRP HE3 H 1 7.559 . . . . . . . A 2 TRP HE3 . 30424 1 14 . 1 1 3 3 TRP HZ2 H 1 7.507 . . . . . . . A 2 TRP HZ2 . 30424 1 15 . 1 1 3 3 TRP CA C 13 58.401 . . . . . . . A 2 TRP CA . 30424 1 16 . 1 1 3 3 TRP CB C 13 27.947 . . . . . . . A 2 TRP CB . 30424 1 17 . 1 1 3 3 TRP CD1 C 13 124.284 . . . . . . . A 2 TRP CD1 . 30424 1 18 . 1 1 3 3 TRP CE3 C 13 118.315 . . . . . . . A 2 TRP CE3 . 30424 1 19 . 1 1 3 3 TRP CZ2 C 13 112.654 . . . . . . . A 2 TRP CZ2 . 30424 1 20 . 1 1 3 3 TRP N N 15 118.594 . . . . . . . A 2 TRP N . 30424 1 21 . 1 1 3 3 TRP NE1 N 15 127.714 . . . . . . . A 2 TRP NE1 . 30424 1 22 . 1 1 4 4 LEU H H 1 7.017 . . . . . . . A 3 LEU H . 30424 1 23 . 1 1 4 4 LEU HA H 1 4.079 . . . . . . . A 3 LEU HA . 30424 1 24 . 1 1 4 4 LEU HB2 H 1 1.188 . . . . . . . A 3 LEU HB2 . 30424 1 25 . 1 1 4 4 LEU HB3 H 1 1.470 . . . . . . . A 3 LEU HB3 . 30424 1 26 . 1 1 4 4 LEU HG H 1 1.179 . . . . . . . A 3 LEU HG . 30424 1 27 . 1 1 4 4 LEU HD11 H 1 0.871 . . . . . . . A 3 LEU HD11 . 30424 1 28 . 1 1 4 4 LEU HD12 H 1 0.823 . . . . . . . A 3 LEU HD12 . 30424 1 29 . 1 1 4 4 LEU HD13 H 1 0.871 . . . . . . . A 3 LEU HD13 . 30424 1 30 . 1 1 4 4 LEU HD21 H 1 0.822 . . . . . . . A 3 LEU HD21 . 30424 1 31 . 1 1 4 4 LEU HD22 H 1 0.822 . . . . . . . A 3 LEU HD22 . 30424 1 32 . 1 1 4 4 LEU HD23 H 1 0.822 . . . . . . . A 3 LEU HD23 . 30424 1 33 . 1 1 4 4 LEU CA C 13 57.603 . . . . . . . A 3 LEU CA . 30424 1 34 . 1 1 4 4 LEU CB C 13 41.645 . . . . . . . A 3 LEU CB . 30424 1 35 . 1 1 4 4 LEU CG C 13 26.929 . . . . . . . A 3 LEU CG . 30424 1 36 . 1 1 4 4 LEU CD1 C 13 23.771 . . . . . . . A 3 LEU CD1 . 30424 1 37 . 1 1 4 4 LEU CD2 C 13 23.126 . . . . . . . A 3 LEU CD2 . 30424 1 38 . 1 1 4 4 LEU N N 15 120.817 . . . . . . . A 3 LEU N . 30424 1 39 . 1 1 5 5 THR H H 1 7.611 . . . . . . . A 4 THR H . 30424 1 40 . 1 1 5 5 THR HA H 1 4.247 . . . . . . . A 4 THR HA . 30424 1 41 . 1 1 5 5 THR HB H 1 3.900 . . . . . . . A 4 THR HB . 30424 1 42 . 1 1 5 5 THR HG1 H 1 1.309 . . . . . . . A 4 THR HG1 . 30424 1 43 . 1 1 5 5 THR HG21 H 1 1.224 . . . . . . . A 4 THR HG21 . 30424 1 44 . 1 1 5 5 THR HG22 H 1 1.224 . . . . . . . A 4 THR HG22 . 30424 1 45 . 1 1 5 5 THR HG23 H 1 1.224 . . . . . . . A 4 THR HG23 . 30424 1 46 . 1 1 5 5 THR CA C 13 69.003 . . . . . . . A 4 THR CA . 30424 1 47 . 1 1 5 5 THR CB C 13 66.333 . . . . . . . A 4 THR CB . 30424 1 48 . 1 1 5 5 THR CG2 C 13 21.392 . . . . . . . A 4 THR CG2 . 30424 1 49 . 1 1 5 5 THR N N 15 113.394 . . . . . . . A 4 THR N . 30424 1 50 . 1 1 6 6 ALA H H 1 7.822 . . . . . . . A 5 ALA H . 30424 1 51 . 1 1 6 6 ALA HA H 1 4.225 . . . . . . . A 5 ALA HA . 30424 1 52 . 1 1 6 6 ALA HB1 H 1 1.599 . . . . . . . A 5 ALA HB1 . 30424 1 53 . 1 1 6 6 ALA HB2 H 1 1.599 . . . . . . . A 5 ALA HB2 . 30424 1 54 . 1 1 6 6 ALA HB3 H 1 1.599 . . . . . . . A 5 ALA HB3 . 30424 1 55 . 1 1 6 6 ALA CA C 13 55.379 . . . . . . . A 5 ALA CA . 30424 1 56 . 1 1 6 6 ALA CB C 13 17.577 . . . . . . . A 5 ALA CB . 30424 1 57 . 1 1 6 6 ALA N N 15 123.363 . . . . . . . A 5 ALA N . 30424 1 58 . 1 1 7 7 LEU H H 1 7.955 . . . . . . . A 6 LEU H . 30424 1 59 . 1 1 7 7 LEU HA H 1 4.226 . . . . . . . A 6 LEU HA . 30424 1 60 . 1 1 7 7 LEU HB2 H 1 1.715 . . . . . . . A 6 LEU HB2 . 30424 1 61 . 1 1 7 7 LEU HB3 H 1 1.963 . . . . . . . A 6 LEU HB3 . 30424 1 62 . 1 1 7 7 LEU HD11 H 1 1.052 . . . . . . . A 6 LEU HD11 . 30424 1 63 . 1 1 7 7 LEU HD12 H 1 1.052 . . . . . . . A 6 LEU HD12 . 30424 1 64 . 1 1 7 7 LEU HD13 H 1 1.052 . . . . . . . A 6 LEU HD13 . 30424 1 65 . 1 1 7 7 LEU HD21 H 1 0.985 . . . . . . . A 6 LEU HD21 . 30424 1 66 . 1 1 7 7 LEU HD22 H 1 0.985 . . . . . . . A 6 LEU HD22 . 30424 1 67 . 1 1 7 7 LEU HD23 H 1 0.985 . . . . . . . A 6 LEU HD23 . 30424 1 68 . 1 1 7 7 LEU CA C 13 58.180 . . . . . . . A 6 LEU CA . 30424 1 69 . 1 1 7 7 LEU CB C 13 41.893 . . . . . . . A 6 LEU CB . 30424 1 70 . 1 1 7 7 LEU CD1 C 13 24.427 . . . . . . . A 6 LEU CD1 . 30424 1 71 . 1 1 7 7 LEU CD2 C 13 22.879 . . . . . . . A 6 LEU CD2 . 30424 1 72 . 1 1 7 7 LEU N N 15 117.522 . . . . . . . A 6 LEU N . 30424 1 73 . 1 1 8 8 LYS H H 1 8.137 . . . . . . . A 7 LYS H . 30424 1 74 . 1 1 8 8 LYS HA H 1 4.110 . . . . . . . A 7 LYS HA . 30424 1 75 . 1 1 8 8 LYS HB2 H 1 1.970 . . . . . . . A 7 LYS HB2 . 30424 1 76 . 1 1 8 8 LYS HB3 H 1 2.028 . . . . . . . A 7 LYS HB3 . 30424 1 77 . 1 1 8 8 LYS HG3 H 1 1.438 . . . . . . . A 7 LYS HG3 . 30424 1 78 . 1 1 8 8 LYS HD2 H 1 1.601 . . . . . . . A 7 LYS HD2 . 30424 1 79 . 1 1 8 8 LYS HD3 H 1 1.727 . . . . . . . A 7 LYS HD3 . 30424 1 80 . 1 1 8 8 LYS HE3 H 1 2.972 . . . . . . . A 7 LYS HE3 . 30424 1 81 . 1 1 8 8 LYS CA C 13 59.662 . . . . . . . A 7 LYS CA . 30424 1 82 . 1 1 8 8 LYS CB C 13 32.269 . . . . . . . A 7 LYS CB . 30424 1 83 . 1 1 8 8 LYS CG C 13 27.421 . . . . . . . A 7 LYS CG . 30424 1 84 . 1 1 8 8 LYS CD C 13 29.659 . . . . . . . A 7 LYS CD . 30424 1 85 . 1 1 8 8 LYS N N 15 119.830 . . . . . . . A 7 LYS N . 30424 1 86 . 1 1 9 9 PHE H H 1 8.280 . . . . . . . A 8 PHE H . 30424 1 87 . 1 1 9 9 PHE HA H 1 4.314 . . . . . . . A 8 PHE HA . 30424 1 88 . 1 1 9 9 PHE HB2 H 1 3.280 . . . . . . . A 8 PHE HB2 . 30424 1 89 . 1 1 9 9 PHE HB3 H 1 3.344 . . . . . . . A 8 PHE HB3 . 30424 1 90 . 1 1 9 9 PHE HD1 H 1 7.293 . . . . . . . A 8 PHE HD1 . 30424 1 91 . 1 1 9 9 PHE HE1 H 1 7.360 . . . . . . . A 8 PHE HE1 . 30424 1 92 . 1 1 9 9 PHE CA C 13 61.381 . . . . . . . A 8 PHE CA . 30424 1 93 . 1 1 9 9 PHE CB C 13 39.192 . . . . . . . A 8 PHE CB . 30424 1 94 . 1 1 9 9 PHE CD1 C 13 129.528 . . . . . . . A 8 PHE CD1 . 30424 1 95 . 1 1 9 9 PHE CE1 C 13 129.500 . . . . . . . A 8 PHE CE1 . 30424 1 96 . 1 1 9 9 PHE N N 15 120.108 . . . . . . . A 8 PHE N . 30424 1 97 . 1 1 10 10 LEU H H 1 8.778 . . . . . . . A 9 LEU H . 30424 1 98 . 1 1 10 10 LEU HA H 1 4.314 . . . . . . . A 9 LEU HA . 30424 1 99 . 1 1 10 10 LEU HB2 H 1 1.816 . . . . . . . A 9 LEU HB2 . 30424 1 100 . 1 1 10 10 LEU HB3 H 1 1.977 . . . . . . . A 9 LEU HB3 . 30424 1 101 . 1 1 10 10 LEU HD11 H 1 1.010 . . . . . . . A 9 LEU HD11 . 30424 1 102 . 1 1 10 10 LEU HD12 H 1 1.010 . . . . . . . A 9 LEU HD12 . 30424 1 103 . 1 1 10 10 LEU HD13 H 1 1.010 . . . . . . . A 9 LEU HD13 . 30424 1 104 . 1 1 10 10 LEU CB C 13 41.967 . . . . . . . A 9 LEU CB . 30424 1 105 . 1 1 10 10 LEU CG C 13 27.186 . . . . . . . A 9 LEU CG . 30424 1 106 . 1 1 10 10 LEU CD1 C 13 24.822 . . . . . . . A 9 LEU CD1 . 30424 1 107 . 1 1 10 10 LEU CD2 C 13 23.154 . . . . . . . A 9 LEU CD2 . 30424 1 108 . 1 1 10 10 LEU N N 15 122.195 . . . . . . . A 9 LEU N . 30424 1 109 . 1 1 11 11 GLY H H 1 8.591 . . . . . . . A 10 GLY H . 30424 1 110 . 1 1 11 11 GLY HA2 H 1 3.832 . . . . . . . A 10 GLY HA2 . 30424 1 111 . 1 1 11 11 GLY HA3 H 1 3.988 . . . . . . . A 10 GLY HA3 . 30424 1 112 . 1 1 11 11 GLY CA C 13 47.318 . . . . . . . A 10 GLY CA . 30424 1 113 . 1 1 11 11 GLY N N 15 105.794 . . . . . . . A 10 GLY N . 30424 1 114 . 1 1 12 12 LYS H H 1 8.281 . . . . . . . A 11 LYS H . 30424 1 115 . 1 1 12 12 LYS HA H 1 4.207 . . . . . . . A 11 LYS HA . 30424 1 116 . 1 1 12 12 LYS HB3 H 1 2.053 . . . . . . . A 11 LYS HB3 . 30424 1 117 . 1 1 12 12 LYS HG2 H 1 1.680 . . . . . . . A 11 LYS HG2 . 30424 1 118 . 1 1 12 12 LYS HG3 H 1 1.662 . . . . . . . A 11 LYS HG3 . 30424 1 119 . 1 1 12 12 LYS HD3 H 1 2.014 . . . . . . . A 11 LYS HD3 . 30424 1 120 . 1 1 12 12 LYS HE3 H 1 3.045 . . . . . . . A 11 LYS HE3 . 30424 1 121 . 1 1 12 12 LYS CA C 13 58.588 . . . . . . . A 11 LYS CA . 30424 1 122 . 1 1 12 12 LYS CB C 13 32.398 . . . . . . . A 11 LYS CB . 30424 1 123 . 1 1 12 12 LYS CG C 13 26.144 . . . . . . . A 11 LYS CG . 30424 1 124 . 1 1 12 12 LYS CD C 13 25.128 . . . . . . . A 11 LYS CD . 30424 1 125 . 1 1 12 12 LYS N N 15 121.480 . . . . . . . A 11 LYS N . 30424 1 126 . 1 1 13 13 ASN H H 1 7.930 . . . . . . . A 12 ASN H . 30424 1 127 . 1 1 13 13 ASN HA H 1 4.476 . . . . . . . A 12 ASN HA . 30424 1 128 . 1 1 13 13 ASN HB2 H 1 2.582 . . . . . . . A 12 ASN HB2 . 30424 1 129 . 1 1 13 13 ASN HB3 H 1 2.760 . . . . . . . A 12 ASN HB3 . 30424 1 130 . 1 1 13 13 ASN HD21 H 1 6.737 . . . . . . . A 12 ASN HD21 . 30424 1 131 . 1 1 13 13 ASN HD22 H 1 5.638 . . . . . . . A 12 ASN HD22 . 30424 1 132 . 1 1 13 13 ASN CA C 13 56.799 . . . . . . . A 12 ASN CA . 30424 1 133 . 1 1 13 13 ASN CB C 13 39.139 . . . . . . . A 12 ASN CB . 30424 1 134 . 1 1 13 13 ASN N N 15 117.834 . . . . . . . A 12 ASN N . 30424 1 135 . 1 1 13 13 ASN ND2 N 15 111.405 . . . . . . . A 12 ASN ND2 . 30424 1 136 . 1 1 14 14 LEU H H 1 8.752 . . . . . . . A 13 LEU H . 30424 1 137 . 1 1 14 14 LEU HA H 1 4.216 . . . . . . . A 13 LEU HA . 30424 1 138 . 1 1 14 14 LEU HB2 H 1 1.602 . . . . . . . A 13 LEU HB2 . 30424 1 139 . 1 1 14 14 LEU HB3 H 1 1.888 . . . . . . . A 13 LEU HB3 . 30424 1 140 . 1 1 14 14 LEU HD11 H 1 0.949 . . . . . . . A 13 LEU HD11 . 30424 1 141 . 1 1 14 14 LEU HD12 H 1 0.949 . . . . . . . A 13 LEU HD12 . 30424 1 142 . 1 1 14 14 LEU HD13 H 1 0.949 . . . . . . . A 13 LEU HD13 . 30424 1 143 . 1 1 14 14 LEU HD21 H 1 0.913 . . . . . . . A 13 LEU HD21 . 30424 1 144 . 1 1 14 14 LEU HD22 H 1 0.913 . . . . . . . A 13 LEU HD22 . 30424 1 145 . 1 1 14 14 LEU HD23 H 1 0.913 . . . . . . . A 13 LEU HD23 . 30424 1 146 . 1 1 14 14 LEU CA C 13 58.543 . . . . . . . A 13 LEU CA . 30424 1 147 . 1 1 14 14 LEU CB C 13 42.611 . . . . . . . A 13 LEU CB . 30424 1 148 . 1 1 14 14 LEU CG C 13 27.093 . . . . . . . A 13 LEU CG . 30424 1 149 . 1 1 14 14 LEU N N 15 121.285 . . . . . . . A 13 LEU N . 30424 1 150 . 1 1 15 15 GLY H H 1 8.228 . . . . . . . A 14 GLY H . 30424 1 151 . 1 1 15 15 GLY HA2 H 1 3.878 . . . . . . . A 14 GLY HA2 . 30424 1 152 . 1 1 15 15 GLY HA3 H 1 3.983 . . . . . . . A 14 GLY HA3 . 30424 1 153 . 1 1 15 15 GLY CA C 13 47.018 . . . . . . . A 14 GLY CA . 30424 1 154 . 1 1 15 15 GLY N N 15 105.421 . . . . . . . A 14 GLY N . 30424 1 155 . 1 1 16 16 LYS H H 1 7.710 . . . . . . . A 15 LYS H . 30424 1 156 . 1 1 16 16 LYS HA H 1 4.132 . . . . . . . A 15 LYS HA . 30424 1 157 . 1 1 16 16 LYS HB2 H 1 1.998 . . . . . . . A 15 LYS HB2 . 30424 1 158 . 1 1 16 16 LYS HB3 H 1 2.093 . . . . . . . A 15 LYS HB3 . 30424 1 159 . 1 1 16 16 LYS HD3 H 1 2.063 . . . . . . . A 15 LYS HD3 . 30424 1 160 . 1 1 16 16 LYS HE3 H 1 2.975 . . . . . . . A 15 LYS HE3 . 30424 1 161 . 1 1 16 16 LYS CA C 13 58.885 . . . . . . . A 15 LYS CA . 30424 1 162 . 1 1 16 16 LYS CB C 13 32.281 . . . . . . . A 15 LYS CB . 30424 1 163 . 1 1 16 16 LYS CD C 13 27.925 . . . . . . . A 15 LYS CD . 30424 1 164 . 1 1 16 16 LYS N N 15 120.867 . . . . . . . A 15 LYS N . 30424 1 165 . 1 1 17 17 LEU H H 1 7.901 . . . . . . . A 16 LEU H . 30424 1 166 . 1 1 17 17 LEU HA H 1 4.166 . . . . . . . A 16 LEU HA . 30424 1 167 . 1 1 17 17 LEU HB2 H 1 1.769 . . . . . . . A 16 LEU HB2 . 30424 1 168 . 1 1 17 17 LEU HB3 H 1 1.929 . . . . . . . A 16 LEU HB3 . 30424 1 169 . 1 1 17 17 LEU HG H 1 1.667 . . . . . . . A 16 LEU HG . 30424 1 170 . 1 1 17 17 LEU HD11 H 1 0.969 . . . . . . . A 16 LEU HD11 . 30424 1 171 . 1 1 17 17 LEU HD12 H 1 0.969 . . . . . . . A 16 LEU HD12 . 30424 1 172 . 1 1 17 17 LEU HD13 H 1 0.969 . . . . . . . A 16 LEU HD13 . 30424 1 173 . 1 1 17 17 LEU HD21 H 1 0.932 . . . . . . . A 16 LEU HD21 . 30424 1 174 . 1 1 17 17 LEU HD22 H 1 0.932 . . . . . . . A 16 LEU HD22 . 30424 1 175 . 1 1 17 17 LEU HD23 H 1 0.932 . . . . . . . A 16 LEU HD23 . 30424 1 176 . 1 1 17 17 LEU CA C 13 57.720 . . . . . . . A 16 LEU CA . 30424 1 177 . 1 1 17 17 LEU CB C 13 41.677 . . . . . . . A 16 LEU CB . 30424 1 178 . 1 1 17 17 LEU CG C 13 26.987 . . . . . . . A 16 LEU CG . 30424 1 179 . 1 1 17 17 LEU CD1 C 13 23.558 . . . . . . . A 16 LEU CD1 . 30424 1 180 . 1 1 17 17 LEU N N 15 120.582 . . . . . . . A 16 LEU N . 30424 1 181 . 1 1 18 18 ALA H H 1 8.496 . . . . . . . A 17 ALA H . 30424 1 182 . 1 1 18 18 ALA HA H 1 4.129 . . . . . . . A 17 ALA HA . 30424 1 183 . 1 1 18 18 ALA HB1 H 1 1.550 . . . . . . . A 17 ALA HB1 . 30424 1 184 . 1 1 18 18 ALA HB2 H 1 1.550 . . . . . . . A 17 ALA HB2 . 30424 1 185 . 1 1 18 18 ALA HB3 H 1 1.616 . . . . . . . A 17 ALA HB3 . 30424 1 186 . 1 1 18 18 ALA CA C 13 55.501 . . . . . . . A 17 ALA CA . 30424 1 187 . 1 1 18 18 ALA CB C 13 17.966 . . . . . . . A 17 ALA CB . 30424 1 188 . 1 1 18 18 ALA N N 15 121.991 . . . . . . . A 17 ALA N . 30424 1 189 . 1 1 19 19 LYS H H 1 8.063 . . . . . . . A 18 LYS H . 30424 1 190 . 1 1 19 19 LYS HA H 1 4.006 . . . . . . . A 18 LYS HA . 30424 1 191 . 1 1 19 19 LYS HB2 H 1 1.981 . . . . . . . A 18 LYS HB2 . 30424 1 192 . 1 1 19 19 LYS HB3 H 1 2.021 . . . . . . . A 18 LYS HB3 . 30424 1 193 . 1 1 19 19 LYS HG3 H 1 1.484 . . . . . . . A 18 LYS HG3 . 30424 1 194 . 1 1 19 19 LYS HD3 H 1 1.748 . . . . . . . A 18 LYS HD3 . 30424 1 195 . 1 1 19 19 LYS HE3 H 1 2.981 . . . . . . . A 18 LYS HE3 . 30424 1 196 . 1 1 19 19 LYS CA C 13 60.239 . . . . . . . A 18 LYS CA . 30424 1 197 . 1 1 19 19 LYS CB C 13 32.331 . . . . . . . A 18 LYS CB . 30424 1 198 . 1 1 19 19 LYS CG C 13 25.121 . . . . . . . A 18 LYS CG . 30424 1 199 . 1 1 19 19 LYS N N 15 116.803 . . . . . . . A 18 LYS N . 30424 1 200 . 1 1 20 20 GLN H H 1 7.970 . . . . . . . A 19 GLN H . 30424 1 201 . 1 1 20 20 GLN HA H 1 4.109 . . . . . . . A 19 GLN HA . 30424 1 202 . 1 1 20 20 GLN HB2 H 1 2.247 . . . . . . . A 19 GLN HB2 . 30424 1 203 . 1 1 20 20 GLN HB3 H 1 2.344 . . . . . . . A 19 GLN HB3 . 30424 1 204 . 1 1 20 20 GLN HG2 H 1 2.449 . . . . . . . A 19 GLN HG2 . 30424 1 205 . 1 1 20 20 GLN HG3 H 1 2.649 . . . . . . . A 19 GLN HG3 . 30424 1 206 . 1 1 20 20 GLN HE21 H 1 7.212 . . . . . . . A 19 GLN HE21 . 30424 1 207 . 1 1 20 20 GLN HE22 H 1 6.595 . . . . . . . A 19 GLN HE22 . 30424 1 208 . 1 1 20 20 GLN CA C 13 58.566 . . . . . . . A 19 GLN CA . 30424 1 209 . 1 1 20 20 GLN CB C 13 28.614 . . . . . . . A 19 GLN CB . 30424 1 210 . 1 1 20 20 GLN CG C 13 34.249 . . . . . . . A 19 GLN CG . 30424 1 211 . 1 1 20 20 GLN N N 15 117.288 . . . . . . . A 19 GLN N . 30424 1 212 . 1 1 20 20 GLN NE2 N 15 108.733 . . . . . . . A 19 GLN NE2 . 30424 1 213 . 1 1 21 21 GLN H H 1 8.096 . . . . . . . A 20 GLN H . 30424 1 214 . 1 1 21 21 GLN HA H 1 4.169 . . . . . . . A 20 GLN HA . 30424 1 215 . 1 1 21 21 GLN HB2 H 1 2.222 . . . . . . . A 20 GLN HB2 . 30424 1 216 . 1 1 21 21 GLN HB3 H 1 2.299 . . . . . . . A 20 GLN HB3 . 30424 1 217 . 1 1 21 21 GLN HG3 H 1 2.496 . . . . . . . A 20 GLN HG3 . 30424 1 218 . 1 1 21 21 GLN HE21 H 1 6.992 . . . . . . . A 20 GLN HE21 . 30424 1 219 . 1 1 21 21 GLN HE22 H 1 6.621 . . . . . . . A 20 GLN HE22 . 30424 1 220 . 1 1 21 21 GLN CA C 13 58.571 . . . . . . . A 20 GLN CA . 30424 1 221 . 1 1 21 21 GLN CB C 13 28.593 . . . . . . . A 20 GLN CB . 30424 1 222 . 1 1 21 21 GLN CG C 13 33.821 . . . . . . . A 20 GLN CG . 30424 1 223 . 1 1 21 21 GLN N N 15 118.054 . . . . . . . A 20 GLN N . 30424 1 224 . 1 1 21 21 GLN NE2 N 15 108.984 . . . . . . . A 20 GLN NE2 . 30424 1 225 . 1 1 22 22 LEU H H 1 8.300 . . . . . . . A 21 LEU H . 30424 1 226 . 1 1 22 22 LEU HA H 1 4.158 . . . . . . . A 21 LEU HA . 30424 1 227 . 1 1 22 22 LEU HB2 H 1 1.627 . . . . . . . A 21 LEU HB2 . 30424 1 228 . 1 1 22 22 LEU HB3 H 1 1.897 . . . . . . . A 21 LEU HB3 . 30424 1 229 . 1 1 22 22 LEU HD11 H 1 0.933 . . . . . . . A 21 LEU HD11 . 30424 1 230 . 1 1 22 22 LEU HD12 H 1 0.933 . . . . . . . A 21 LEU HD12 . 30424 1 231 . 1 1 22 22 LEU HD13 H 1 0.933 . . . . . . . A 21 LEU HD13 . 30424 1 232 . 1 1 22 22 LEU CA C 13 58.344 . . . . . . . A 21 LEU CA . 30424 1 233 . 1 1 22 22 LEU CB C 13 41.727 . . . . . . . A 21 LEU CB . 30424 1 234 . 1 1 22 22 LEU CD1 C 13 0.946 . . . . . . . A 21 LEU CD1 . 30424 1 235 . 1 1 22 22 LEU N N 15 119.639 . . . . . . . A 21 LEU N . 30424 1 236 . 1 1 23 23 ALA H H 1 8.024 . . . . . . . A 22 ALA H . 30424 1 237 . 1 1 23 23 ALA HA H 1 4.149 . . . . . . . A 22 ALA HA . 30424 1 238 . 1 1 23 23 ALA HB1 H 1 1.550 . . . . . . . A 22 ALA HB1 . 30424 1 239 . 1 1 23 23 ALA HB2 H 1 1.550 . . . . . . . A 22 ALA HB2 . 30424 1 240 . 1 1 23 23 ALA HB3 H 1 1.550 . . . . . . . A 22 ALA HB3 . 30424 1 241 . 1 1 23 23 ALA CA C 13 57.074 . . . . . . . A 22 ALA CA . 30424 1 242 . 1 1 23 23 ALA CB C 13 17.634 . . . . . . . A 22 ALA CB . 30424 1 243 . 1 1 23 23 ALA N N 15 120.497 . . . . . . . A 22 ALA N . 30424 1 244 . 1 1 24 24 LYS H H 1 7.652 . . . . . . . A 23 LYS H . 30424 1 245 . 1 1 24 24 LYS HA H 1 4.203 . . . . . . . A 23 LYS HA . 30424 1 246 . 1 1 24 24 LYS HB3 H 1 2.005 . . . . . . . A 23 LYS HB3 . 30424 1 247 . 1 1 24 24 LYS HG3 H 1 1.544 . . . . . . . A 23 LYS HG3 . 30424 1 248 . 1 1 24 24 LYS HD2 H 1 1.685 . . . . . . . A 23 LYS HD2 . 30424 1 249 . 1 1 24 24 LYS HD3 H 1 1.762 . . . . . . . A 23 LYS HD3 . 30424 1 250 . 1 1 24 24 LYS HE3 H 1 3.033 . . . . . . . A 23 LYS HE3 . 30424 1 251 . 1 1 24 24 LYS CA C 13 57.831 . . . . . . . A 23 LYS CA . 30424 1 252 . 1 1 24 24 LYS CB C 13 32.674 . . . . . . . A 23 LYS CB . 30424 1 253 . 1 1 24 24 LYS CG C 13 25.550 . . . . . . . A 23 LYS CG . 30424 1 254 . 1 1 24 24 LYS CD C 13 29.158 . . . . . . . A 23 LYS CD . 30424 1 255 . 1 1 24 24 LYS CE C 13 42.335 . . . . . . . A 23 LYS CE . 30424 1 256 . 1 1 24 24 LYS N N 15 116.067 . . . . . . . A 23 LYS N . 30424 1 257 . 1 1 25 25 LEU H H 1 7.801 . . . . . . . A 24 LEU H . 30424 1 258 . 1 1 25 25 LEU HA H 1 4.257 . . . . . . . A 24 LEU HA . 30424 1 259 . 1 1 25 25 LEU HB2 H 1 1.911 . . . . . . . A 24 LEU HB2 . 30424 1 260 . 1 1 25 25 LEU HB3 H 1 1.658 . . . . . . . A 24 LEU HB3 . 30424 1 261 . 1 1 25 25 LEU HG H 1 1.756 . . . . . . . A 24 LEU HG . 30424 1 262 . 1 1 25 25 LEU HD11 H 1 0.939 . . . . . . . A 24 LEU HD11 . 30424 1 263 . 1 1 25 25 LEU HD12 H 1 0.939 . . . . . . . A 24 LEU HD12 . 30424 1 264 . 1 1 25 25 LEU HD13 H 1 0.939 . . . . . . . A 24 LEU HD13 . 30424 1 265 . 1 1 25 25 LEU HD21 H 1 0.909 . . . . . . . A 24 LEU HD21 . 30424 1 266 . 1 1 25 25 LEU HD22 H 1 0.909 . . . . . . . A 24 LEU HD22 . 30424 1 267 . 1 1 25 25 LEU HD23 H 1 0.909 . . . . . . . A 24 LEU HD23 . 30424 1 268 . 1 1 25 25 LEU CA C 13 55.916 . . . . . . . A 24 LEU CA . 30424 1 269 . 1 1 25 25 LEU CB C 13 42.115 . . . . . . . A 24 LEU CB . 30424 1 270 . 1 1 25 25 LEU CG C 13 28.396 . . . . . . . A 24 LEU CG . 30424 1 271 . 1 1 25 25 LEU N N 15 119.865 . . . . . . . A 24 LEU N . 30424 1 272 . 1 1 26 26 NH2 N N 15 103.733 . . . . . . . A 25 NH2 N . 30424 1 273 . 1 1 26 26 NH2 HN1 H 1 7.241 . . . . . . . A 25 NH2 HN1 . 30424 1 274 . 1 1 26 26 NH2 HN2 H 1 6.784 . . . . . . . A 25 NH2 HN2 . 30424 1 stop_ save_