data_408 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 408 _Entry.Title ; Solution conformation of leiurotoxin I (scyllatoxin) by 1H nuclear magnetic resonance Resonance assignment and secondary structure ; _Entry.Type macromolecule _Entry.Version_type update _Entry.Submission_date 1995-07-31 _Entry.Accession_date 1996-04-12 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination BMRB _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version . _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Jose Martins . C. . 408 2 Weiguo Zhang . . . 408 3 Andre Tartar . . . 408 4 Michel Lazdunski . . . 408 5 Frans Borremans . A.M. . 408 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 408 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 217 408 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 6 . . 2010-06-11 . revision BMRB 'Complete natural source information' 408 5 . . 2008-07-10 . revision BMRB 'Updating non-standard residue' 408 4 . . 1999-06-14 . revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' 408 3 . . 1996-04-12 . revision BMRB 'Error corrected in abrreviations given to non-polymers' 408 2 . . 1996-03-25 . reformat BMRB 'Converted to the BMRB 1996-03-01 STAR flat-file format' 408 1 . . 1995-07-31 . original BMRB 'Last release in original BMRB flat-file format' 408 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 408 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation ; Martins, Jose C., Zhang, Weiguo, Tartar, Andre, Lazdunski, Michel, Borremans, Frans A.M., "Solution conformation of leiurotoxin I (scyllatoxin) by 1H nuclear magnetic resonance Resonance assignment and secondary structure," FEBS Lett. 260 (2), 249-253 (1990). ; _Citation.Title ; Solution conformation of leiurotoxin I (scyllatoxin) by 1H nuclear magnetic resonance Resonance assignment and secondary structure ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'FEBS Lett.' _Citation.Journal_name_full . _Citation.Journal_volume 260 _Citation.Journal_issue 2 _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 249 _Citation.Page_last 253 _Citation.Year 1990 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Jose Martins . C. . 408 1 2 Weiguo Zhang . . . 408 1 3 Andre Tartar . . . 408 1 4 Michel Lazdunski . . . 408 1 5 Frans Borremans . A.M. . 408 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_leiurotoxin_I _Assembly.Sf_category assembly _Assembly.Sf_framecode system_leiurotoxin_I _Assembly.Entry_ID 408 _Assembly.ID 1 _Assembly.Name 'leiurotoxin 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 . _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 'leiurotoxin I' 1 $leiurotoxin_I . . . . . . . . . 408 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'leiurotoxin I' system 408 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_leiurotoxin_I _Entity.Sf_category entity _Entity.Sf_framecode leiurotoxin_I _Entity.Entry_ID 408 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'leiurotoxin 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 ; AFCNLRMCQLSCRSLGLLGK CIGDKCECVKX ; _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 31 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 1SCY . "Determination Of The Three-Dimensional Structure Of Scyllatoxin By 1h Nuclear Magnetic Resonance" . . . . . 96.77 32 100.00 100.00 1.21e-10 . . . . 408 1 2 no SP P16341 . "RecName: Full=Potassium channel toxin alpha-KTx 5.1; AltName: Full=Leiurotoxin I; Short=LeTx I; AltName: Full=Leiurotoxin-1; Al" . . . . . 96.77 31 100.00 100.00 1.20e-10 . . . . 408 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'leiurotoxin I' common 408 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 . ALA . 408 1 2 . PHE . 408 1 3 . CYS . 408 1 4 . ASN . 408 1 5 . LEU . 408 1 6 . ARG . 408 1 7 . MET . 408 1 8 . CYS . 408 1 9 . GLN . 408 1 10 . LEU . 408 1 11 . SER . 408 1 12 . CYS . 408 1 13 . ARG . 408 1 14 . SER . 408 1 15 . LEU . 408 1 16 . GLY . 408 1 17 . LEU . 408 1 18 . LEU . 408 1 19 . GLY . 408 1 20 . LYS . 408 1 21 . CYS . 408 1 22 . ILE . 408 1 23 . GLY . 408 1 24 . ASP . 408 1 25 . LYS . 408 1 26 . CYS . 408 1 27 . GLU . 408 1 28 . CYS . 408 1 29 . VAL . 408 1 30 . LYS . 408 1 31 . HIA . 408 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 . ALA 1 1 408 1 . PHE 2 2 408 1 . CYS 3 3 408 1 . ASN 4 4 408 1 . LEU 5 5 408 1 . ARG 6 6 408 1 . MET 7 7 408 1 . CYS 8 8 408 1 . GLN 9 9 408 1 . LEU 10 10 408 1 . SER 11 11 408 1 . CYS 12 12 408 1 . ARG 13 13 408 1 . SER 14 14 408 1 . LEU 15 15 408 1 . GLY 16 16 408 1 . LEU 17 17 408 1 . LEU 18 18 408 1 . GLY 19 19 408 1 . LYS 20 20 408 1 . CYS 21 21 408 1 . ILE 22 22 408 1 . GLY 23 23 408 1 . ASP 24 24 408 1 . LYS 25 25 408 1 . CYS 26 26 408 1 . GLU 27 27 408 1 . CYS 28 28 408 1 . VAL 29 29 408 1 . LYS 30 30 408 1 . HIA 31 31 408 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 408 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $leiurotoxin_I . 6883 organism . 'Leiurus quinquestriatus' 'Egyption scorpian' . . Eukaryota Metazoa Leiurus quinquestriatus hebraeus . . . . . . . . . . . venom . . . . . . . . 408 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 408 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $leiurotoxin_I . 'not available' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 408 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_HIA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_HIA _Chem_comp.Entry_ID 408 _Chem_comp.ID HIA _Chem_comp.Provenance PDB _Chem_comp.Name 'L-HISTIDINE AMIDE' _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code HIA _Chem_comp.PDB_code HIA _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2003-10-31 _Chem_comp.Modified_date 2011-12-14 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code H _Chem_comp.Three_letter_code HIA _Chem_comp.Number_atoms_all 21 _Chem_comp.Number_atoms_nh 11 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C6H10N4O/c7-5(6(8)11)1-4-2-9-3-10-4/h2-3,5H,1,7H2,(H2,8,11)(H,9,10)/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 HIS _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 L-HISTIDINAMIDE _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C6 H10 N4 O' _Chem_comp.Formula_weight 154.170 _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 1URL _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 c1c([nH]cn1)CC(C(=O)N)N SMILES 'OpenEye OEToolkits' 1.5.0 408 HIA c1c([nH]cn1)C[C@@H](C(=O)N)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 408 HIA InChI=1S/C6H10N4O/c7-5(6(8)11)1-4-2-9-3-10-4/h2-3,5H,1,7H2,(H2,8,11)(H,9,10)/t5-/m0/s1 InChI InChI 1.03 408 HIA N[C@@H](Cc1[nH]cnc1)C(N)=O SMILES_CANONICAL CACTVS 3.341 408 HIA N[CH](Cc1[nH]cnc1)C(N)=O SMILES CACTVS 3.341 408 HIA O=C(N)C(N)Cc1cncn1 SMILES ACDLabs 10.04 408 HIA UMMQVDUMUMBTAV-YFKPBYRVSA-N InChIKey InChI 1.03 408 HIA stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID (2S)-2-amino-3-(3H-imidazol-4-yl)propanamide 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 408 HIA L-histidinamide 'SYSTEMATIC NAME' ACDLabs 10.04 408 HIA 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 . . . . 23.747 . 20.022 . 8.660 . 1.368 0.875 0.799 1 . 408 HIA CA CA CA CA . C . . S 0 . . . 1 no no . . . . 23.811 . 18.566 . 8.512 . -0.002 0.428 1.080 2 . 408 HIA CB CB CB CB . C . . N 0 . . . 1 no no . . . . 23.373 . 17.874 . 9.805 . -0.341 -0.769 0.191 3 . 408 HIA CG CG CG CG . C . . N 0 . . . 1 yes no . . . . 24.296 . 18.112 . 10.958 . -0.231 -0.366 -1.257 4 . 408 HIA ND1 ND1 ND1 ND1 . N . . N 0 . . . 1 yes no . . . . 24.773 . 19.363 . 11.284 . 0.886 -0.446 -2.043 5 . 408 HIA CD2 CD2 CD2 CD2 . C . . N 0 . . . 1 yes no . . . . 24.831 . 17.258 . 11.865 . -1.215 0.134 -2.027 6 . 408 HIA CE1 CE1 CE1 CE1 . C . . N 0 . . . 1 yes no . . . . 25.563 . 19.271 . 12.340 . 0.547 0.014 -3.266 7 . 408 HIA NE2 NE2 NE2 NE2 . N . . N 0 . . . 1 yes no . . . . 25.614 . 18.004 . 12.711 . -0.709 0.363 -3.249 8 . 408 HIA C C C C . C . . N 0 . . . 1 no no . . . . 22.965 . 18.061 . 7.350 . -0.112 0.026 2.528 9 . 408 HIA O O O O . O . . N 0 . . . 1 no no . . . . 23.473 . 17.209 . 6.593 . 0.853 -0.420 3.109 10 . 408 HIA NXT NXT NXT NXT . N . . N 0 . . . 1 no no . . . . 21.809 . 18.513 . 7.220 . -1.285 0.162 3.178 11 . 408 HIA H H H 1HN . H . . N 0 . . . 1 no no . . . . 24.220 . 20.859 . 8.321 . 1.974 0.094 1.002 12 . 408 HIA H2 H2 H2 2HN . H . . N 0 . . . 1 no yes . . . . 23.942 . 20.742 . 9.356 . 1.422 1.034 -0.195 13 . 408 HIA HA HA HA HA . H . . N 0 . . . 1 no no . . . . 24.872 . 18.286 . 8.313 . -0.699 1.241 0.875 14 . 408 HIA HB2 HB2 HB2 1HBC . H . . N 0 . . . 1 no no . . . . 23.228 . 16.781 . 9.637 . 0.354 -1.582 0.396 15 . 408 HIA HB3 HB3 HB3 2HBC . H . . N 0 . . . 1 no no . . . . 22.329 . 18.162 . 10.071 . -1.358 -1.100 0.399 16 . 408 HIA HD1 HD1 HD1 HD1 . H . . N 0 . . . 1 no no . . . . 24.551 . 20.226 . 10.788 . 1.758 -0.773 -1.772 17 . 408 HIA HD2 HD2 HD2 HD2 . H . . N 0 . . . 1 no no . . . . 24.668 . 16.168 . 11.914 . -2.231 0.326 -1.715 18 . 408 HIA HE1 HE1 HE1 HE1 . H . . N 0 . . . 1 no no . . . . 26.089 . 20.109 . 12.828 . 1.208 0.083 -4.118 19 . 408 HIA HXT1 HXT1 HXT1 1HXT . H . . N 0 . . . 0 no no . . . . 21.243 . 18.175 . 6.442 . -1.356 -0.097 4.110 20 . 408 HIA HXT2 HXT2 HXT2 2HXT . H . . N 0 . . . 0 no no . . . . 21.394 . 19.209 . 7.839 . -2.059 0.519 2.714 21 . 408 HIA stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CA no N 1 . 408 HIA 2 . SING N H no N 2 . 408 HIA 3 . SING N H2 no N 3 . 408 HIA 4 . SING CA CB no N 4 . 408 HIA 5 . SING CA C no N 5 . 408 HIA 6 . SING CA HA no N 6 . 408 HIA 7 . SING CB CG no N 7 . 408 HIA 8 . SING CB HB2 no N 8 . 408 HIA 9 . SING CB HB3 no N 9 . 408 HIA 10 . SING CG ND1 yes N 10 . 408 HIA 11 . DOUB CG CD2 yes N 11 . 408 HIA 12 . SING ND1 CE1 yes N 12 . 408 HIA 13 . SING ND1 HD1 no N 13 . 408 HIA 14 . SING CD2 NE2 yes N 14 . 408 HIA 15 . SING CD2 HD2 no N 15 . 408 HIA 16 . DOUB CE1 NE2 yes N 16 . 408 HIA 17 . SING CE1 HE1 no N 17 . 408 HIA 18 . DOUB C O no N 18 . 408 HIA 19 . SING C NXT no N 19 . 408 HIA 20 . SING NXT HXT1 no N 20 . 408 HIA 21 . SING NXT HXT2 no N 21 . 408 HIA stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Sample.Sf_category sample _Sample.Sf_framecode sample_one _Sample.Entry_ID 408 _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 . save_ ####################### # Sample conditions # ####################### save_sample_condition_set_one _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_condition_set_one _Sample_condition_list.Entry_ID 408 _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 2.72 . n/a 408 1 temperature 313 . K 408 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_list _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_list _NMR_spectrometer.Entry_ID 408 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'spectrometer information not available' _NMR_spectrometer.Manufacturer unknown _NMR_spectrometer.Model unknown _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 0 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 408 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 unknown unknown . 0 'spectrometer information not available' . . 408 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 408 _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 . . . . . . . . . . . . 1 $sample_one . . . 1 $sample_condition_set_one . . . 1 $spectrometer_list . . . . . . . . . . . . . . . . 408 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_par_set_one _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_par_set_one _Chem_shift_reference.Entry_ID 408 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H . DSS . . . . . ppm 0 . . . . . . 1 $entry_citation . . 1 $entry_citation 408 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_assignment_data_set_one _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode 'chemical_shift_assignment_data_set_one' _Assigned_chem_shift_list.Entry_ID 408 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_condition_set_one _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_par_set_one _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample_one . 408 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 ALA HA H 1 4.07 . . 1 . . . . . . . . 408 1 2 . 1 1 1 1 ALA HB1 H 1 1.51 . . 1 . . . . . . . . 408 1 3 . 1 1 1 1 ALA HB2 H 1 1.51 . . 1 . . . . . . . . 408 1 4 . 1 1 1 1 ALA HB3 H 1 1.51 . . 1 . . . . . . . . 408 1 5 . 1 1 2 2 PHE H H 1 8.44 . . 1 . . . . . . . . 408 1 6 . 1 1 2 2 PHE HA H 1 4.68 . . 1 . . . . . . . . 408 1 7 . 1 1 2 2 PHE HB2 H 1 3.12 . . 2 . . . . . . . . 408 1 8 . 1 1 2 2 PHE HB3 H 1 3.02 . . 2 . . . . . . . . 408 1 9 . 1 1 2 2 PHE HD1 H 1 7.24 . . 1 . . . . . . . . 408 1 10 . 1 1 2 2 PHE HD2 H 1 7.24 . . 1 . . . . . . . . 408 1 11 . 1 1 2 2 PHE HE1 H 1 7.37 . . 1 . . . . . . . . 408 1 12 . 1 1 2 2 PHE HE2 H 1 7.37 . . 1 . . . . . . . . 408 1 13 . 1 1 2 2 PHE HZ H 1 7.34 . . 1 . . . . . . . . 408 1 14 . 1 1 3 3 CYS H H 1 8.28 . . 1 . . . . . . . . 408 1 15 . 1 1 3 3 CYS HA H 1 4.38 . . 1 . . . . . . . . 408 1 16 . 1 1 3 3 CYS HB2 H 1 2.65 . . 2 . . . . . . . . 408 1 17 . 1 1 3 3 CYS HB3 H 1 2.87 . . 2 . . . . . . . . 408 1 18 . 1 1 4 4 ASN H H 1 8.64 . . 1 . . . . . . . . 408 1 19 . 1 1 4 4 ASN HA H 1 4.77 . . 1 . . . . . . . . 408 1 20 . 1 1 4 4 ASN HB2 H 1 2.75 . . 2 . . . . . . . . 408 1 21 . 1 1 4 4 ASN HB3 H 1 2.95 . . 2 . . . . . . . . 408 1 22 . 1 1 4 4 ASN HD21 H 1 6.97 . . 2 . . . . . . . . 408 1 23 . 1 1 4 4 ASN HD22 H 1 7.8 . . 2 . . . . . . . . 408 1 24 . 1 1 5 5 LEU H H 1 8.72 . . 1 . . . . . . . . 408 1 25 . 1 1 5 5 LEU HA H 1 3.95 . . 1 . . . . . . . . 408 1 26 . 1 1 5 5 LEU HB2 H 1 1.56 . . 2 . . . . . . . . 408 1 27 . 1 1 5 5 LEU HB3 H 1 1.79 . . 2 . . . . . . . . 408 1 28 . 1 1 5 5 LEU HG H 1 1.47 . . 1 . . . . . . . . 408 1 29 . 1 1 5 5 LEU HD11 H 1 .94 . . 1 . . . . . . . . 408 1 30 . 1 1 5 5 LEU HD12 H 1 .94 . . 1 . . . . . . . . 408 1 31 . 1 1 5 5 LEU HD13 H 1 .94 . . 1 . . . . . . . . 408 1 32 . 1 1 5 5 LEU HD21 H 1 .94 . . 1 . . . . . . . . 408 1 33 . 1 1 5 5 LEU HD22 H 1 .94 . . 1 . . . . . . . . 408 1 34 . 1 1 5 5 LEU HD23 H 1 .94 . . 1 . . . . . . . . 408 1 35 . 1 1 6 6 ARG H H 1 8.22 . . 1 . . . . . . . . 408 1 36 . 1 1 6 6 ARG HA H 1 4.12 . . 1 . . . . . . . . 408 1 37 . 1 1 6 6 ARG HB2 H 1 1.92 . . 1 . . . . . . . . 408 1 38 . 1 1 6 6 ARG HB3 H 1 1.92 . . 1 . . . . . . . . 408 1 39 . 1 1 6 6 ARG HG2 H 1 1.61 . . 2 . . . . . . . . 408 1 40 . 1 1 6 6 ARG HG3 H 1 1.74 . . 2 . . . . . . . . 408 1 41 . 1 1 6 6 ARG HD2 H 1 3.22 . . 2 . . . . . . . . 408 1 42 . 1 1 6 6 ARG HD3 H 1 3.3 . . 2 . . . . . . . . 408 1 43 . 1 1 6 6 ARG HE H 1 7.26 . . 1 . . . . . . . . 408 1 44 . 1 1 7 7 MET H H 1 7.83 . . 1 . . . . . . . . 408 1 45 . 1 1 7 7 MET HA H 1 4.28 . . 1 . . . . . . . . 408 1 46 . 1 1 7 7 MET HB2 H 1 2.06 . . 2 . . . . . . . . 408 1 47 . 1 1 7 7 MET HB3 H 1 2.16 . . 2 . . . . . . . . 408 1 48 . 1 1 7 7 MET HG2 H 1 2.55 . . 2 . . . . . . . . 408 1 49 . 1 1 7 7 MET HG3 H 1 2.73 . . 2 . . . . . . . . 408 1 50 . 1 1 7 7 MET HE1 H 1 2.12 . . 1 . . . . . . . . 408 1 51 . 1 1 7 7 MET HE2 H 1 2.12 . . 1 . . . . . . . . 408 1 52 . 1 1 7 7 MET HE3 H 1 2.12 . . 1 . . . . . . . . 408 1 53 . 1 1 8 8 CYS H H 1 8.7 . . 1 . . . . . . . . 408 1 54 . 1 1 8 8 CYS HA H 1 4.55 . . 1 . . . . . . . . 408 1 55 . 1 1 8 8 CYS HB2 H 1 2.76 . . 2 . . . . . . . . 408 1 56 . 1 1 8 8 CYS HB3 H 1 3.18 . . 2 . . . . . . . . 408 1 57 . 1 1 9 9 GLN H H 1 8.96 . . 1 . . . . . . . . 408 1 58 . 1 1 9 9 GLN HA H 1 3.8 . . 1 . . . . . . . . 408 1 59 . 1 1 9 9 GLN HB2 H 1 1.99 . . 2 . . . . . . . . 408 1 60 . 1 1 9 9 GLN HB3 H 1 2.4 . . 2 . . . . . . . . 408 1 61 . 1 1 9 9 GLN HG2 H 1 2.62 . . 1 . . . . . . . . 408 1 62 . 1 1 9 9 GLN HG3 H 1 2.62 . . 1 . . . . . . . . 408 1 63 . 1 1 9 9 GLN HE21 H 1 6.79 . . 2 . . . . . . . . 408 1 64 . 1 1 9 9 GLN HE22 H 1 7.34 . . 2 . . . . . . . . 408 1 65 . 1 1 10 10 LEU H H 1 8.03 . . 1 . . . . . . . . 408 1 66 . 1 1 10 10 LEU HA H 1 4.09 . . 1 . . . . . . . . 408 1 67 . 1 1 10 10 LEU HB2 H 1 1.72 . . 2 . . . . . . . . 408 1 68 . 1 1 10 10 LEU HB3 H 1 1.9 . . 2 . . . . . . . . 408 1 69 . 1 1 10 10 LEU HG H 1 1.81 . . 1 . . . . . . . . 408 1 70 . 1 1 10 10 LEU HD11 H 1 .93 . . 1 . . . . . . . . 408 1 71 . 1 1 10 10 LEU HD12 H 1 .93 . . 1 . . . . . . . . 408 1 72 . 1 1 10 10 LEU HD13 H 1 .93 . . 1 . . . . . . . . 408 1 73 . 1 1 10 10 LEU HD21 H 1 .93 . . 1 . . . . . . . . 408 1 74 . 1 1 10 10 LEU HD22 H 1 .93 . . 1 . . . . . . . . 408 1 75 . 1 1 10 10 LEU HD23 H 1 .93 . . 1 . . . . . . . . 408 1 76 . 1 1 11 11 SER H H 1 8.37 . . 1 . . . . . . . . 408 1 77 . 1 1 11 11 SER HA H 1 4.3 . . 1 . . . . . . . . 408 1 78 . 1 1 11 11 SER HB2 H 1 4.04 . . 1 . . . . . . . . 408 1 79 . 1 1 11 11 SER HB3 H 1 4.04 . . 1 . . . . . . . . 408 1 80 . 1 1 12 12 CYS H H 1 8.29 . . 1 . . . . . . . . 408 1 81 . 1 1 12 12 CYS HA H 1 4.48 . . 1 . . . . . . . . 408 1 82 . 1 1 12 12 CYS HB2 H 1 2.38 . . 2 . . . . . . . . 408 1 83 . 1 1 12 12 CYS HB3 H 1 2.43 . . 2 . . . . . . . . 408 1 84 . 1 1 13 13 ARG H H 1 8.32 . . 1 . . . . . . . . 408 1 85 . 1 1 13 13 ARG HA H 1 4.36 . . 1 . . . . . . . . 408 1 86 . 1 1 13 13 ARG HB2 H 1 2.07 . . 2 . . . . . . . . 408 1 87 . 1 1 13 13 ARG HB3 H 1 2.17 . . 2 . . . . . . . . 408 1 88 . 1 1 13 13 ARG HG2 H 1 1.81 . . 1 . . . . . . . . 408 1 89 . 1 1 13 13 ARG HG3 H 1 1.81 . . 1 . . . . . . . . 408 1 90 . 1 1 13 13 ARG HD2 H 1 3.25 . . 1 . . . . . . . . 408 1 91 . 1 1 13 13 ARG HD3 H 1 3.25 . . 1 . . . . . . . . 408 1 92 . 1 1 13 13 ARG HE H 1 7.21 . . 1 . . . . . . . . 408 1 93 . 1 1 14 14 SER H H 1 7.73 . . 1 . . . . . . . . 408 1 94 . 1 1 14 14 SER HA H 1 4.36 . . 1 . . . . . . . . 408 1 95 . 1 1 14 14 SER HB2 H 1 4.07 . . 1 . . . . . . . . 408 1 96 . 1 1 14 14 SER HB3 H 1 4.07 . . 1 . . . . . . . . 408 1 97 . 1 1 15 15 LEU H H 1 7.31 . . 1 . . . . . . . . 408 1 98 . 1 1 15 15 LEU HA H 1 4.55 . . 1 . . . . . . . . 408 1 99 . 1 1 15 15 LEU HB2 H 1 1.76 . . 1 . . . . . . . . 408 1 100 . 1 1 15 15 LEU HB3 H 1 1.76 . . 1 . . . . . . . . 408 1 101 . 1 1 15 15 LEU HG H 1 1.76 . . 1 . . . . . . . . 408 1 102 . 1 1 15 15 LEU HD11 H 1 .88 . . 2 . . . . . . . . 408 1 103 . 1 1 15 15 LEU HD12 H 1 .88 . . 2 . . . . . . . . 408 1 104 . 1 1 15 15 LEU HD13 H 1 .88 . . 2 . . . . . . . . 408 1 105 . 1 1 15 15 LEU HD21 H 1 .98 . . 2 . . . . . . . . 408 1 106 . 1 1 15 15 LEU HD22 H 1 .98 . . 2 . . . . . . . . 408 1 107 . 1 1 15 15 LEU HD23 H 1 .98 . . 2 . . . . . . . . 408 1 108 . 1 1 16 16 GLY H H 1 8.13 . . 1 . . . . . . . . 408 1 109 . 1 1 16 16 GLY HA2 H 1 3.9 . . 2 . . . . . . . . 408 1 110 . 1 1 16 16 GLY HA3 H 1 4.15 . . 2 . . . . . . . . 408 1 111 . 1 1 17 17 LEU H H 1 7.49 . . 1 . . . . . . . . 408 1 112 . 1 1 17 17 LEU HA H 1 4.74 . . 1 . . . . . . . . 408 1 113 . 1 1 17 17 LEU HB2 H 1 1.39 . . 2 . . . . . . . . 408 1 114 . 1 1 17 17 LEU HB3 H 1 1.47 . . 2 . . . . . . . . 408 1 115 . 1 1 17 17 LEU HG H 1 1.55 . . 1 . . . . . . . . 408 1 116 . 1 1 17 17 LEU HD11 H 1 .78 . . 1 . . . . . . . . 408 1 117 . 1 1 17 17 LEU HD12 H 1 .78 . . 1 . . . . . . . . 408 1 118 . 1 1 17 17 LEU HD13 H 1 .78 . . 1 . . . . . . . . 408 1 119 . 1 1 17 17 LEU HD21 H 1 .78 . . 1 . . . . . . . . 408 1 120 . 1 1 17 17 LEU HD22 H 1 .78 . . 1 . . . . . . . . 408 1 121 . 1 1 17 17 LEU HD23 H 1 .78 . . 1 . . . . . . . . 408 1 122 . 1 1 18 18 LEU H H 1 8.6 . . 1 . . . . . . . . 408 1 123 . 1 1 18 18 LEU HA H 1 4.59 . . 1 . . . . . . . . 408 1 124 . 1 1 18 18 LEU HB2 H 1 1.52 . . 1 . . . . . . . . 408 1 125 . 1 1 18 18 LEU HB3 H 1 1.52 . . 1 . . . . . . . . 408 1 126 . 1 1 18 18 LEU HG H 1 1.43 . . 1 . . . . . . . . 408 1 127 . 1 1 18 18 LEU HD11 H 1 .78 . . 2 . . . . . . . . 408 1 128 . 1 1 18 18 LEU HD12 H 1 .78 . . 2 . . . . . . . . 408 1 129 . 1 1 18 18 LEU HD13 H 1 .78 . . 2 . . . . . . . . 408 1 130 . 1 1 18 18 LEU HD21 H 1 .83 . . 2 . . . . . . . . 408 1 131 . 1 1 18 18 LEU HD22 H 1 .83 . . 2 . . . . . . . . 408 1 132 . 1 1 18 18 LEU HD23 H 1 .83 . . 2 . . . . . . . . 408 1 133 . 1 1 19 19 GLY H H 1 8.41 . . 1 . . . . . . . . 408 1 134 . 1 1 19 19 GLY HA2 H 1 3.06 . . 2 . . . . . . . . 408 1 135 . 1 1 19 19 GLY HA3 H 1 5.26 . . 2 . . . . . . . . 408 1 136 . 1 1 20 20 LYS H H 1 8.83 . . 1 . . . . . . . . 408 1 137 . 1 1 20 20 LYS HA H 1 4.38 . . 1 . . . . . . . . 408 1 138 . 1 1 20 20 LYS HB2 H 1 1.56 . . 1 . . . . . . . . 408 1 139 . 1 1 20 20 LYS HB3 H 1 1.56 . . 1 . . . . . . . . 408 1 140 . 1 1 20 20 LYS HG2 H 1 1.29 . . 1 . . . . . . . . 408 1 141 . 1 1 20 20 LYS HG3 H 1 1.29 . . 1 . . . . . . . . 408 1 142 . 1 1 20 20 LYS HD2 H 1 1.7 . . 1 . . . . . . . . 408 1 143 . 1 1 20 20 LYS HD3 H 1 1.7 . . 1 . . . . . . . . 408 1 144 . 1 1 20 20 LYS HE2 H 1 2.85 . . 1 . . . . . . . . 408 1 145 . 1 1 20 20 LYS HE3 H 1 2.85 . . 1 . . . . . . . . 408 1 146 . 1 1 21 21 CYS H H 1 8.17 . . 1 . . . . . . . . 408 1 147 . 1 1 21 21 CYS HA H 1 5.32 . . 1 . . . . . . . . 408 1 148 . 1 1 21 21 CYS HB2 H 1 2.85 . . 2 . . . . . . . . 408 1 149 . 1 1 21 21 CYS HB3 H 1 2.99 . . 2 . . . . . . . . 408 1 150 . 1 1 22 22 ILE H H 1 9.06 . . 1 . . . . . . . . 408 1 151 . 1 1 22 22 ILE HA H 1 4.31 . . 1 . . . . . . . . 408 1 152 . 1 1 22 22 ILE HB H 1 1.81 . . 1 . . . . . . . . 408 1 153 . 1 1 22 22 ILE HG21 H 1 .86 . . 1 . . . . . . . . 408 1 154 . 1 1 22 22 ILE HG22 H 1 .86 . . 1 . . . . . . . . 408 1 155 . 1 1 22 22 ILE HG23 H 1 .86 . . 1 . . . . . . . . 408 1 156 . 1 1 22 22 ILE HD11 H 1 .76 . . 1 . . . . . . . . 408 1 157 . 1 1 22 22 ILE HD12 H 1 .76 . . 1 . . . . . . . . 408 1 158 . 1 1 22 22 ILE HD13 H 1 .76 . . 1 . . . . . . . . 408 1 159 . 1 1 23 23 GLY H H 1 8.95 . . 1 . . . . . . . . 408 1 160 . 1 1 23 23 GLY HA2 H 1 3.69 . . 2 . . . . . . . . 408 1 161 . 1 1 23 23 GLY HA3 H 1 3.93 . . 2 . . . . . . . . 408 1 162 . 1 1 24 24 ASP H H 1 8.68 . . 1 . . . . . . . . 408 1 163 . 1 1 24 24 ASP HA H 1 4.47 . . 1 . . . . . . . . 408 1 164 . 1 1 24 24 ASP HB2 H 1 2.84 . . 2 . . . . . . . . 408 1 165 . 1 1 24 24 ASP HB3 H 1 2.92 . . 2 . . . . . . . . 408 1 166 . 1 1 25 25 LYS H H 1 7.77 . . 1 . . . . . . . . 408 1 167 . 1 1 25 25 LYS HA H 1 4.5 . . 1 . . . . . . . . 408 1 168 . 1 1 25 25 LYS HB2 H 1 1.82 . . 1 . . . . . . . . 408 1 169 . 1 1 25 25 LYS HB3 H 1 1.82 . . 1 . . . . . . . . 408 1 170 . 1 1 25 25 LYS HG2 H 1 1.39 . . 1 . . . . . . . . 408 1 171 . 1 1 25 25 LYS HG3 H 1 1.39 . . 1 . . . . . . . . 408 1 172 . 1 1 25 25 LYS HD2 H 1 1.67 . . 1 . . . . . . . . 408 1 173 . 1 1 25 25 LYS HD3 H 1 1.67 . . 1 . . . . . . . . 408 1 174 . 1 1 25 25 LYS HE2 H 1 3 . . 1 . . . . . . . . 408 1 175 . 1 1 25 25 LYS HE3 H 1 3 . . 1 . . . . . . . . 408 1 176 . 1 1 25 25 LYS HZ1 H 1 7.52 . . 1 . . . . . . . . 408 1 177 . 1 1 25 25 LYS HZ2 H 1 7.52 . . 1 . . . . . . . . 408 1 178 . 1 1 25 25 LYS HZ3 H 1 7.52 . . 1 . . . . . . . . 408 1 179 . 1 1 26 26 CYS H H 1 8.57 . . 1 . . . . . . . . 408 1 180 . 1 1 26 26 CYS HA H 1 5 . . 1 . . . . . . . . 408 1 181 . 1 1 26 26 CYS HB2 H 1 2.67 . . 2 . . . . . . . . 408 1 182 . 1 1 26 26 CYS HB3 H 1 3.07 . . 2 . . . . . . . . 408 1 183 . 1 1 27 27 GLU H H 1 9.38 . . 1 . . . . . . . . 408 1 184 . 1 1 27 27 GLU HA H 1 4.71 . . 1 . . . . . . . . 408 1 185 . 1 1 27 27 GLU HB2 H 1 1.78 . . 2 . . . . . . . . 408 1 186 . 1 1 27 27 GLU HB3 H 1 2.01 . . 2 . . . . . . . . 408 1 187 . 1 1 27 27 GLU HG2 H 1 2.33 . . 1 . . . . . . . . 408 1 188 . 1 1 27 27 GLU HG3 H 1 2.33 . . 1 . . . . . . . . 408 1 189 . 1 1 28 28 CYS H H 1 8.54 . . 1 . . . . . . . . 408 1 190 . 1 1 28 28 CYS HA H 1 5.73 . . 1 . . . . . . . . 408 1 191 . 1 1 28 28 CYS HB2 H 1 2.66 . . 2 . . . . . . . . 408 1 192 . 1 1 28 28 CYS HB3 H 1 2.97 . . 2 . . . . . . . . 408 1 193 . 1 1 29 29 VAL H H 1 9.33 . . 1 . . . . . . . . 408 1 194 . 1 1 29 29 VAL HA H 1 4.62 . . 1 . . . . . . . . 408 1 195 . 1 1 29 29 VAL HB H 1 2.2 . . 1 . . . . . . . . 408 1 196 . 1 1 29 29 VAL HG11 H 1 .77 . . 2 . . . . . . . . 408 1 197 . 1 1 29 29 VAL HG12 H 1 .77 . . 2 . . . . . . . . 408 1 198 . 1 1 29 29 VAL HG13 H 1 .77 . . 2 . . . . . . . . 408 1 199 . 1 1 29 29 VAL HG21 H 1 .87 . . 2 . . . . . . . . 408 1 200 . 1 1 29 29 VAL HG22 H 1 .87 . . 2 . . . . . . . . 408 1 201 . 1 1 29 29 VAL HG23 H 1 .87 . . 2 . . . . . . . . 408 1 202 . 1 1 30 30 LYS H H 1 8.36 . . 1 . . . . . . . . 408 1 203 . 1 1 30 30 LYS HA H 1 4.32 . . 1 . . . . . . . . 408 1 204 . 1 1 30 30 LYS HB2 H 1 1.795 . . 1 . . . . . . . . 408 1 205 . 1 1 30 30 LYS HB3 H 1 1.795 . . 1 . . . . . . . . 408 1 206 . 1 1 30 30 LYS HG2 H 1 1.41 . . 1 . . . . . . . . 408 1 207 . 1 1 30 30 LYS HG3 H 1 1.41 . . 1 . . . . . . . . 408 1 208 . 1 1 30 30 LYS HD2 H 1 1.69 . . 1 . . . . . . . . 408 1 209 . 1 1 30 30 LYS HD3 H 1 1.69 . . 1 . . . . . . . . 408 1 210 . 1 1 30 30 LYS HE2 H 1 2.961 . . 1 . . . . . . . . 408 1 211 . 1 1 30 30 LYS HE3 H 1 2.961 . . 1 . . . . . . . . 408 1 212 . 1 1 31 31 HIA H H 1 8.41 . . 1 . . . . . . . . 408 1 213 . 1 1 31 31 HIA HA H 1 4.56 . . 1 . . . . . . . . 408 1 214 . 1 1 31 31 HIA HB2 H 1 3.25 . . 2 . . . . . . . . 408 1 215 . 1 1 31 31 HIA HB3 H 1 3.15 . . 2 . . . . . . . . 408 1 216 . 1 1 31 31 HIA HD2 H 1 8.64 . . 1 . . . . . . . . 408 1 217 . 1 1 31 31 HIA HE1 H 1 7.37 . . 1 . . . . . . . . 408 1 stop_ save_