data_5865 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5865 _Entry.Title ; Solution Structure of Bmkk 2, A Novel Potassium Channel Blocker from Scorpion Buthus martensi Karsch ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2003-07-14 _Entry.Accession_date 2003-07-14 _Entry.Last_release_date 2003-07-14 _Entry.Original_release_date 2003-07-14 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _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_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 H. Wu . . . . 5865 2 N. Zhang . . . . 5865 3 Y. Wang . . . . 5865 4 Q. Zhang . . . . 5865 5 L. Ou . . . . 5865 6 M. Li . . . . 5865 7 G. Hu . . . . 5865 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 5865 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 191 5865 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2007-08-29 . original BMRB . 5865 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5865 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 15146482 _Citation.Full_citation . _Citation.Title ; Solution structure of BmKK2, a new potassium channel blocker from the venom of chinese scorpion Buthus martensi Karsch ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Proteins _Citation.Journal_name_full . _Citation.Journal_volume 55 _Citation.Journal_issue 4 _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 835 _Citation.Page_last 845 _Citation.Year 2004 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Naixia Zhang . . . . 5865 1 2 Minghua Li . . . . 5865 1 3 Xiang Chen . . . . 5865 1 4 Yuefeng Wang . . . . 5865 1 5 Gong Wu . . . . 5865 1 6 Guoyuan Hu . . . . 5865 1 7 Houming Wu . . . . 5865 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'ALPHA/BETA scaffold' 5865 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_K-toxin-like-peptide _Assembly.Sf_category assembly _Assembly.Sf_framecode system_K-toxin-like-peptide _Assembly.Entry_ID 5865 _Assembly.ID 1 _Assembly.Name 'K+ toxin-like peptide' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'all disulfide bound' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 5865 1 stop_ loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'K+ toxin-like peptide' 1 $K-toxin-like-peptide . . . . . . . . . 5865 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 7 7 SG . 1 . 1 CYS 23 23 SG . . . . . . . . . . . . 5865 1 2 disulfide single . 1 . 1 CYS 13 13 SG . 1 . 1 CYS 28 28 SG . . . . . . . . . . . . 5865 1 3 disulfide single . 1 . 1 CYS 17 17 SG . 1 . 1 CYS 30 30 SG . . . . . . . . . . . . 5865 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 1PVZ . . . . . . 5865 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'K+ toxin-like peptide' abbreviation 5865 1 'K+ toxin-like peptide' system 5865 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_K-toxin-like-peptide _Entity.Sf_category entity _Entity.Sf_framecode K-toxin-like-peptide _Entity.Entry_ID 5865 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'K+ toxin-like peptide' _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 ; TPFAIKCATDADCSRKCPGN PPCRNGFCACT ; _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 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date 2008-08-19 _Entity.DB_query_revised_last_date 2008-08-19 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 . . PDB 1PVZ . 'Solution Structure Of Bmp07, A Novel Potassium Channel Blocker From Scorpion Buthus Martensi Karsch, 15 Structures' . . . . . 100.00 31 100.00 100.00 6.57e-09 . . . . 5865 1 . . EMBL CAC38036 . 'K+ toxin-like peptide [Mesobuthus martensii]' . . . . . 100.00 54 100.00 100.00 1.15e-09 . . . . 5865 1 . . EMBL CAC38039 . 'k+ toxin-like peptide [Mesobuthus martensii]' . . . . . 100.00 54 100.00 100.00 1.15e-09 . . . . 5865 1 . . GenBank AAK61822 . 'toxin TXKs3 [Buthus martensii]' . . . . . 100.00 54 100.00 100.00 1.15e-09 . . . . 5865 1 . . GenBank AAQ13566 . 'toxin KK1 precursor [Mesobuthus martensii]' . . . . . 100.00 54 100.00 100.00 1.15e-09 . . . . 5865 1 . . SWISS-PROT Q95NK7 . ; Potassium channel toxin alpha-KTx 14.2 precursor (BmKK2) (Toxin Kk2) (BmTXKS3) (Neurotoxin BmP07) (Potassium ion channel blocker P07) (KK1) ; . . . . . 100.00 54 100.00 100.00 1.15e-09 . . . . 5865 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'K+ toxin-like peptide' abbreviation 5865 1 'K+ toxin-like peptide' common 5865 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 . THR . 5865 1 2 . PRO . 5865 1 3 . PHE . 5865 1 4 . ALA . 5865 1 5 . ILE . 5865 1 6 . LYS . 5865 1 7 . CYS . 5865 1 8 . ALA . 5865 1 9 . THR . 5865 1 10 . ASP . 5865 1 11 . ALA . 5865 1 12 . ASP . 5865 1 13 . CYS . 5865 1 14 . SER . 5865 1 15 . ARG . 5865 1 16 . LYS . 5865 1 17 . CYS . 5865 1 18 . PRO . 5865 1 19 . GLY . 5865 1 20 . ASN . 5865 1 21 . PRO . 5865 1 22 . PRO . 5865 1 23 . CYS . 5865 1 24 . ARG . 5865 1 25 . ASN . 5865 1 26 . GLY . 5865 1 27 . PHE . 5865 1 28 . CYS . 5865 1 29 . ALA . 5865 1 30 . CYS . 5865 1 31 . THR . 5865 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 . THR 1 1 5865 1 . PRO 2 2 5865 1 . PHE 3 3 5865 1 . ALA 4 4 5865 1 . ILE 5 5 5865 1 . LYS 6 6 5865 1 . CYS 7 7 5865 1 . ALA 8 8 5865 1 . THR 9 9 5865 1 . ASP 10 10 5865 1 . ALA 11 11 5865 1 . ASP 12 12 5865 1 . CYS 13 13 5865 1 . SER 14 14 5865 1 . ARG 15 15 5865 1 . LYS 16 16 5865 1 . CYS 17 17 5865 1 . PRO 18 18 5865 1 . GLY 19 19 5865 1 . ASN 20 20 5865 1 . PRO 21 21 5865 1 . PRO 22 22 5865 1 . CYS 23 23 5865 1 . ARG 24 24 5865 1 . ASN 25 25 5865 1 . GLY 26 26 5865 1 . PHE 27 27 5865 1 . CYS 28 28 5865 1 . ALA 29 29 5865 1 . CYS 30 30 5865 1 . THR 31 31 5865 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 5865 _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 $K-toxin-like-peptide . 34649 organism . 'Buthus martensii Karsch' 'Chinese scorpion' . . Eukaryota Metazoa Buthus 'martensii Karsch' . . . . . . . . . . . . . 5865 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 5865 _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 $K-toxin-like-peptide . 'purified from the natural source' . . . . . . . . . . . . . . . . 5865 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5865 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'K+ toxin-like peptide' . . . 1 $K-toxin-like-peptide . . 2.7 . . mM . . . . 5865 1 2 H2O . . . . . . . 90 . . % . . . . 5865 1 3 D2O . . . . . . . 10 . . % . . . . 5865 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 5865 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'K+ toxin-like peptide' . . . 1 $K-toxin-like-peptide . . 2.7 . . mM . . . . 5865 2 2 D2O . . . . . . . 100 . . % . . . . 5865 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_1 _Sample_condition_list.Entry_ID 5865 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 3.0 . n/a 5865 1 pressure 1 . atm 5865 1 temperature 300 . K 5865 1 stop_ save_ save_sample_cond_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_2 _Sample_condition_list.Entry_ID 5865 _Sample_condition_list.ID 2 _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 2.6 . n/a 5865 2 pressure 1 . atm 5865 2 temperature 300 . K 5865 2 stop_ save_ ############################ # Computer software used # ############################ save_VNMR _Software.Sf_category software _Software.Sf_framecode VNMR _Software.Entry_ID 5865 _Software.ID 1 _Software.Type . _Software.Name VNMR _Software.Version 6.1B _Software.DOI . _Software.Details 'Mike Carlisle, Dan Steele, Mike Miller' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 5865 1 processing 5865 1 stop_ save_ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 5865 _Software.ID 2 _Software.Type . _Software.Name XEASY _Software.Version 1994 _Software.DOI . _Software.Details 'Tai-he Xia, Christian Bartel' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 5865 2 stop_ save_ save_DYANA _Software.Sf_category software _Software.Sf_framecode DYANA _Software.Entry_ID 5865 _Software.ID 3 _Software.Type . _Software.Name DYANA _Software.Version 1.5 _Software.DOI . _Software.Details 'Peter Guntert, Christian Mumenthaler, Torsten Herrmann' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 5865 3 stop_ save_ save_AMBER _Software.Sf_category software _Software.Sf_framecode AMBER _Software.Entry_ID 5865 _Software.ID 4 _Software.Type . _Software.Name AMBER _Software.Version 5.0 _Software.DOI . _Software.Details ; Peter Kollman, Dave Case, Ken Merz, Thomas Cheatham, Carlos Simmerling, Vertex Pharmaceuticals. ; loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 5865 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 5865 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5865 _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 Varian INOVA . 600 . . . 5865 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 5865 _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 DQF-COSY . . . . . . . . . . . . . . . . . . . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5865 1 2 '2D NOESY' . . . . . . . . . . . . . . . . . . . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5865 1 3 '2D TOCSY' . . . . . . . . . . . . . . . . . . . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5865 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 5865 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 . . . . . . ppm . . . . . . . . . 5865 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chemical_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 5865 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 DQF-COSY 1 $sample_1 . 5865 1 2 '2D NOESY' 1 $sample_1 . 5865 1 3 '2D TOCSY' 1 $sample_1 . 5865 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 1 1 THR HA H 1 4.18 . . . . . . . . . . . . 5865 1 2 . 1 1 1 1 THR HB H 1 4.12 . . . . . . . . . . . . 5865 1 3 . 1 1 1 1 THR HG21 H 1 1.30 . . . . . . . . . . . . 5865 1 4 . 1 1 1 1 THR HG22 H 1 1.30 . . . . . . . . . . . . 5865 1 5 . 1 1 1 1 THR HG23 H 1 1.30 . . . . . . . . . . . . 5865 1 6 . 1 1 2 2 PRO HB2 H 1 1.73 . . . . . . . . . . . . 5865 1 7 . 1 1 2 2 PRO HB3 H 1 2.19 . . . . . . . . . . . . 5865 1 8 . 1 1 2 2 PRO HG2 H 1 1.89 . . . . . . . . . . . . 5865 1 9 . 1 1 2 2 PRO HG3 H 1 1.89 . . . . . . . . . . . . 5865 1 10 . 1 1 2 2 PRO HD2 H 1 3.59 . . . . . . . . . . . . 5865 1 11 . 1 1 2 2 PRO HD3 H 1 3.71 . . . . . . . . . . . . 5865 1 12 . 1 1 2 2 PRO HA H 1 4.42 . . . . . . . . . . . . 5865 1 13 . 1 1 3 3 PHE H H 1 8.07 . . . . . . . . . . . . 5865 1 14 . 1 1 3 3 PHE HB2 H 1 3.07 . . . . . . . . . . . . 5865 1 15 . 1 1 3 3 PHE HB3 H 1 2.93 . . . . . . . . . . . . 5865 1 16 . 1 1 3 3 PHE HD1 H 1 7.21 . . . . . . . . . . . . 5865 1 17 . 1 1 3 3 PHE HD2 H 1 7.21 . . . . . . . . . . . . 5865 1 18 . 1 1 3 3 PHE HE1 H 1 7.34 . . . . . . . . . . . . 5865 1 19 . 1 1 3 3 PHE HE2 H 1 7.34 . . . . . . . . . . . . 5865 1 20 . 1 1 3 3 PHE HZ H 1 7.34 . . . . . . . . . . . . 5865 1 21 . 1 1 3 3 PHE HA H 1 4.56 . . . . . . . . . . . . 5865 1 22 . 1 1 4 4 ALA H H 1 8.15 . . . . . . . . . . . . 5865 1 23 . 1 1 4 4 ALA HA H 1 4.60 . . . . . . . . . . . . 5865 1 24 . 1 1 4 4 ALA HB1 H 1 1.21 . . . . . . . . . . . . 5865 1 25 . 1 1 4 4 ALA HB2 H 1 1.21 . . . . . . . . . . . . 5865 1 26 . 1 1 4 4 ALA HB3 H 1 1.21 . . . . . . . . . . . . 5865 1 27 . 1 1 5 5 ILE H H 1 8.81 . . . . . . . . . . . . 5865 1 28 . 1 1 5 5 ILE HG21 H 1 0.94 . . . . . . . . . . . . 5865 1 29 . 1 1 5 5 ILE HG22 H 1 0.94 . . . . . . . . . . . . 5865 1 30 . 1 1 5 5 ILE HG23 H 1 0.94 . . . . . . . . . . . . 5865 1 31 . 1 1 5 5 ILE HG12 H 1 1.57 . . . . . . . . . . . . 5865 1 32 . 1 1 5 5 ILE HG13 H 1 1.10 . . . . . . . . . . . . 5865 1 33 . 1 1 5 5 ILE HD11 H 1 0.91 . . . . . . . . . . . . 5865 1 34 . 1 1 5 5 ILE HD12 H 1 0.91 . . . . . . . . . . . . 5865 1 35 . 1 1 5 5 ILE HD13 H 1 0.91 . . . . . . . . . . . . 5865 1 36 . 1 1 5 5 ILE HA H 1 4.30 . . . . . . . . . . . . 5865 1 37 . 1 1 5 5 ILE HB H 1 1.70 . . . . . . . . . . . . 5865 1 38 . 1 1 6 6 LYS H H 1 8.46 . . . . . . . . . . . . 5865 1 39 . 1 1 6 6 LYS HB2 H 1 1.62 . . . . . . . . . . . . 5865 1 40 . 1 1 6 6 LYS HB3 H 1 1.39 . . . . . . . . . . . . 5865 1 41 . 1 1 6 6 LYS HG2 H 1 1.18 . . . . . . . . . . . . 5865 1 42 . 1 1 6 6 LYS HG3 H 1 1.18 . . . . . . . . . . . . 5865 1 43 . 1 1 6 6 LYS HD2 H 1 1.56 . . . . . . . . . . . . 5865 1 44 . 1 1 6 6 LYS HD3 H 1 1.56 . . . . . . . . . . . . 5865 1 45 . 1 1 6 6 LYS HE2 H 1 2.93 . . . . . . . . . . . . 5865 1 46 . 1 1 6 6 LYS HE3 H 1 2.93 . . . . . . . . . . . . 5865 1 47 . 1 1 6 6 LYS HZ1 H 1 7.44 . . . . . . . . . . . . 5865 1 48 . 1 1 6 6 LYS HZ2 H 1 7.44 . . . . . . . . . . . . 5865 1 49 . 1 1 6 6 LYS HZ3 H 1 7.44 . . . . . . . . . . . . 5865 1 50 . 1 1 6 6 LYS HA H 1 4.41 . . . . . . . . . . . . 5865 1 51 . 1 1 7 7 CYS H H 1 7.99 . . . . . . . . . . . . 5865 1 52 . 1 1 7 7 CYS HB2 H 1 3.03 . . . . . . . . . . . . 5865 1 53 . 1 1 7 7 CYS HB3 H 1 3.22 . . . . . . . . . . . . 5865 1 54 . 1 1 7 7 CYS HA H 1 4.68 . . . . . . . . . . . . 5865 1 55 . 1 1 8 8 ALA H H 1 9.25 . . . . . . . . . . . . 5865 1 56 . 1 1 8 8 ALA HA H 1 4.53 . . . . . . . . . . . . 5865 1 57 . 1 1 8 8 ALA HB1 H 1 1.44 . . . . . . . . . . . . 5865 1 58 . 1 1 8 8 ALA HB2 H 1 1.44 . . . . . . . . . . . . 5865 1 59 . 1 1 8 8 ALA HB3 H 1 1.44 . . . . . . . . . . . . 5865 1 60 . 1 1 9 9 THR H H 1 7.99 . . . . . . . . . . . . 5865 1 61 . 1 1 9 9 THR HG21 H 1 1.15 . . . . . . . . . . . . 5865 1 62 . 1 1 9 9 THR HG22 H 1 1.15 . . . . . . . . . . . . 5865 1 63 . 1 1 9 9 THR HG23 H 1 1.15 . . . . . . . . . . . . 5865 1 64 . 1 1 9 9 THR HA H 1 4.69 . . . . . . . . . . . . 5865 1 65 . 1 1 9 9 THR HB H 1 4.47 . . . . . . . . . . . . 5865 1 66 . 1 1 10 10 ASP H H 1 8.97 . . . . . . . . . . . . 5865 1 67 . 1 1 10 10 ASP HB2 H 1 2.73 . . . . . . . . . . . . 5865 1 68 . 1 1 10 10 ASP HB3 H 1 2.87 . . . . . . . . . . . . 5865 1 69 . 1 1 10 10 ASP HA H 1 4.15 . . . . . . . . . . . . 5865 1 70 . 1 1 11 11 ALA H H 1 8.19 . . . . . . . . . . . . 5865 1 71 . 1 1 11 11 ALA HA H 1 4.12 . . . . . . . . . . . . 5865 1 72 . 1 1 11 11 ALA HB1 H 1 1.37 . . . . . . . . . . . . 5865 1 73 . 1 1 11 11 ALA HB2 H 1 1.37 . . . . . . . . . . . . 5865 1 74 . 1 1 11 11 ALA HB3 H 1 1.37 . . . . . . . . . . . . 5865 1 75 . 1 1 12 12 ASP H H 1 7.57 . . . . . . . . . . . . 5865 1 76 . 1 1 12 12 ASP HB2 H 1 2.89 . . . . . . . . . . . . 5865 1 77 . 1 1 12 12 ASP HB3 H 1 3.07 . . . . . . . . . . . . 5865 1 78 . 1 1 12 12 ASP HA H 1 4.41 . . . . . . . . . . . . 5865 1 79 . 1 1 13 13 CYS H H 1 7.52 . . . . . . . . . . . . 5865 1 80 . 1 1 13 13 CYS HB2 H 1 2.96 . . . . . . . . . . . . 5865 1 81 . 1 1 13 13 CYS HB3 H 1 3.07 . . . . . . . . . . . . 5865 1 82 . 1 1 13 13 CYS HA H 1 4.60 . . . . . . . . . . . . 5865 1 83 . 1 1 14 14 SER H H 1 7.57 . . . . . . . . . . . . 5865 1 84 . 1 1 14 14 SER HB2 H 1 3.93 . . . . . . . . . . . . 5865 1 85 . 1 1 14 14 SER HB3 H 1 3.97 . . . . . . . . . . . . 5865 1 86 . 1 1 14 14 SER HA H 1 4.34 . . . . . . . . . . . . 5865 1 87 . 1 1 15 15 ARG H H 1 8.05 . . . . . . . . . . . . 5865 1 88 . 1 1 15 15 ARG HB2 H 1 1.89 . . . . . . . . . . . . 5865 1 89 . 1 1 15 15 ARG HB3 H 1 1.97 . . . . . . . . . . . . 5865 1 90 . 1 1 15 15 ARG HG2 H 1 1.62 . . . . . . . . . . . . 5865 1 91 . 1 1 15 15 ARG HG3 H 1 1.70 . . . . . . . . . . . . 5865 1 92 . 1 1 15 15 ARG HD2 H 1 3.21 . . . . . . . . . . . . 5865 1 93 . 1 1 15 15 ARG HD3 H 1 3.21 . . . . . . . . . . . . 5865 1 94 . 1 1 15 15 ARG HE H 1 7.19 . . . . . . . . . . . . 5865 1 95 . 1 1 15 15 ARG HA H 1 4.27 . . . . . . . . . . . . 5865 1 96 . 1 1 16 16 LYS H H 1 7.80 . . . . . . . . . . . . 5865 1 97 . 1 1 16 16 LYS HB2 H 1 1.87 . . . . . . . . . . . . 5865 1 98 . 1 1 16 16 LYS HB3 H 1 1.96 . . . . . . . . . . . . 5865 1 99 . 1 1 16 16 LYS HG2 H 1 1.40 . . . . . . . . . . . . 5865 1 100 . 1 1 16 16 LYS HG3 H 1 1.56 . . . . . . . . . . . . 5865 1 101 . 1 1 16 16 LYS HD2 H 1 1.64 . . . . . . . . . . . . 5865 1 102 . 1 1 16 16 LYS HD3 H 1 1.71 . . . . . . . . . . . . 5865 1 103 . 1 1 16 16 LYS HE2 H 1 3.01 . . . . . . . . . . . . 5865 1 104 . 1 1 16 16 LYS HE3 H 1 3.01 . . . . . . . . . . . . 5865 1 105 . 1 1 16 16 LYS HZ1 H 1 7.57 . . . . . . . . . . . . 5865 1 106 . 1 1 16 16 LYS HZ2 H 1 7.57 . . . . . . . . . . . . 5865 1 107 . 1 1 16 16 LYS HZ3 H 1 7.57 . . . . . . . . . . . . 5865 1 108 . 1 1 16 16 LYS HA H 1 4.29 . . . . . . . . . . . . 5865 1 109 . 1 1 17 17 CYS H H 1 7.86 . . . . . . . . . . . . 5865 1 110 . 1 1 17 17 CYS HB2 H 1 3.19 . . . . . . . . . . . . 5865 1 111 . 1 1 17 17 CYS HB3 H 1 3.42 . . . . . . . . . . . . 5865 1 112 . 1 1 17 17 CYS HA H 1 4.94 . . . . . . . . . . . . 5865 1 113 . 1 1 18 18 PRO HB2 H 1 1.93 . . . . . . . . . . . . 5865 1 114 . 1 1 18 18 PRO HB3 H 1 2.28 . . . . . . . . . . . . 5865 1 115 . 1 1 18 18 PRO HG2 H 1 1.96 . . . . . . . . . . . . 5865 1 116 . 1 1 18 18 PRO HG3 H 1 2.03 . . . . . . . . . . . . 5865 1 117 . 1 1 18 18 PRO HD2 H 1 3.64 . . . . . . . . . . . . 5865 1 118 . 1 1 18 18 PRO HD3 H 1 3.75 . . . . . . . . . . . . 5865 1 119 . 1 1 18 18 PRO HA H 1 4.42 . . . . . . . . . . . . 5865 1 120 . 1 1 19 19 GLY H H 1 8.57 . . . . . . . . . . . . 5865 1 121 . 1 1 19 19 GLY HA2 H 1 3.64 . . . . . . . . . . . . 5865 1 122 . 1 1 19 19 GLY HA3 H 1 4.05 . . . . . . . . . . . . 5865 1 123 . 1 1 20 20 ASN H H 1 8.78 . . . . . . . . . . . . 5865 1 124 . 1 1 20 20 ASN HB2 H 1 2.71 . . . . . . . . . . . . 5865 1 125 . 1 1 20 20 ASN HB3 H 1 2.74 . . . . . . . . . . . . 5865 1 126 . 1 1 20 20 ASN HD21 H 1 6.80 . . . . . . . . . . . . 5865 1 127 . 1 1 20 20 ASN HD22 H 1 7.56 . . . . . . . . . . . . 5865 1 128 . 1 1 20 20 ASN HA H 1 4.56 . . . . . . . . . . . . 5865 1 129 . 1 1 21 21 PRO HB2 H 1 2.13 . . . . . . . . . . . . 5865 1 130 . 1 1 21 21 PRO HB3 H 1 1.69 . . . . . . . . . . . . 5865 1 131 . 1 1 21 21 PRO HG2 H 1 1.83 . . . . . . . . . . . . 5865 1 132 . 1 1 21 21 PRO HG3 H 1 1.97 . . . . . . . . . . . . 5865 1 133 . 1 1 21 21 PRO HD2 H 1 3.44 . . . . . . . . . . . . 5865 1 134 . 1 1 21 21 PRO HD3 H 1 3.34 . . . . . . . . . . . . 5865 1 135 . 1 1 21 21 PRO HA H 1 4.64 . . . . . . . . . . . . 5865 1 136 . 1 1 22 22 PRO HB2 H 1 2.19 . . . . . . . . . . . . 5865 1 137 . 1 1 22 22 PRO HB3 H 1 1.70 . . . . . . . . . . . . 5865 1 138 . 1 1 22 22 PRO HG2 H 1 2.05 . . . . . . . . . . . . 5865 1 139 . 1 1 22 22 PRO HG3 H 1 1.86 . . . . . . . . . . . . 5865 1 140 . 1 1 22 22 PRO HD2 H 1 3.73 . . . . . . . . . . . . 5865 1 141 . 1 1 22 22 PRO HD3 H 1 3.73 . . . . . . . . . . . . 5865 1 142 . 1 1 22 22 PRO HA H 1 4.34 . . . . . . . . . . . . 5865 1 143 . 1 1 23 23 CYS H H 1 8.55 . . . . . . . . . . . . 5865 1 144 . 1 1 23 23 CYS HA H 1 4.62 . . . . . . . . . . . . 5865 1 145 . 1 1 23 23 CYS HB2 H 1 2.71 . . . . . . . . . . . . 5865 1 146 . 1 1 24 24 ARG H H 1 8.72 . . . . . . . . . . . . 5865 1 147 . 1 1 24 24 ARG HB2 H 1 1.69 . . . . . . . . . . . . 5865 1 148 . 1 1 24 24 ARG HB3 H 1 1.77 . . . . . . . . . . . . 5865 1 149 . 1 1 24 24 ARG HG2 H 1 1.47 . . . . . . . . . . . . 5865 1 150 . 1 1 24 24 ARG HG3 H 1 1.57 . . . . . . . . . . . . 5865 1 151 . 1 1 24 24 ARG HD2 H 1 3.19 . . . . . . . . . . . . 5865 1 152 . 1 1 24 24 ARG HD3 H 1 3.19 . . . . . . . . . . . . 5865 1 153 . 1 1 24 24 ARG HE H 1 7.22 . . . . . . . . . . . . 5865 1 154 . 1 1 24 24 ARG HA H 1 4.68 . . . . . . . . . . . . 5865 1 155 . 1 1 25 25 ASN H H 1 9.39 . . . . . . . . . . . . 5865 1 156 . 1 1 25 25 ASN HB2 H 1 2.87 . . . . . . . . . . . . 5865 1 157 . 1 1 25 25 ASN HB3 H 1 3.10 . . . . . . . . . . . . 5865 1 158 . 1 1 25 25 ASN HD21 H 1 6.91 . . . . . . . . . . . . 5865 1 159 . 1 1 25 25 ASN HD22 H 1 7.68 . . . . . . . . . . . . 5865 1 160 . 1 1 25 25 ASN HA H 1 4.32 . . . . . . . . . . . . 5865 1 161 . 1 1 26 26 GLY H H 1 8.05 . . . . . . . . . . . . 5865 1 162 . 1 1 26 26 GLY HA2 H 1 3.71 . . . . . . . . . . . . 5865 1 163 . 1 1 26 26 GLY HA3 H 1 3.88 . . . . . . . . . . . . 5865 1 164 . 1 1 27 27 PHE H H 1 7.67 . . . . . . . . . . . . 5865 1 165 . 1 1 27 27 PHE HB2 H 1 2.68 . . . . . . . . . . . . 5865 1 166 . 1 1 27 27 PHE HB3 H 1 3.00 . . . . . . . . . . . . 5865 1 167 . 1 1 27 27 PHE HD1 H 1 7.08 . . . . . . . . . . . . 5865 1 168 . 1 1 27 27 PHE HD2 H 1 7.08 . . . . . . . . . . . . 5865 1 169 . 1 1 27 27 PHE HE1 H 1 7.27 . . . . . . . . . . . . 5865 1 170 . 1 1 27 27 PHE HE2 H 1 7.27 . . . . . . . . . . . . 5865 1 171 . 1 1 27 27 PHE HZ H 1 7.27 . . . . . . . . . . . . 5865 1 172 . 1 1 27 27 PHE HA H 1 5.47 . . . . . . . . . . . . 5865 1 173 . 1 1 28 28 CYS H H 1 9.24 . . . . . . . . . . . . 5865 1 174 . 1 1 28 28 CYS HB2 H 1 2.82 . . . . . . . . . . . . 5865 1 175 . 1 1 28 28 CYS HB3 H 1 2.87 . . . . . . . . . . . . 5865 1 176 . 1 1 28 28 CYS HA H 1 4.86 . . . . . . . . . . . . 5865 1 177 . 1 1 29 29 ALA H H 1 8.69 . . . . . . . . . . . . 5865 1 178 . 1 1 29 29 ALA HA H 1 4.62 . . . . . . . . . . . . 5865 1 179 . 1 1 29 29 ALA HB1 H 1 1.30 . . . . . . . . . . . . 5865 1 180 . 1 1 29 29 ALA HB2 H 1 1.30 . . . . . . . . . . . . 5865 1 181 . 1 1 29 29 ALA HB3 H 1 1.30 . . . . . . . . . . . . 5865 1 182 . 1 1 30 30 CYS H H 1 7.82 . . . . . . . . . . . . 5865 1 183 . 1 1 30 30 CYS HB2 H 1 2.85 . . . . . . . . . . . . 5865 1 184 . 1 1 30 30 CYS HB3 H 1 3.13 . . . . . . . . . . . . 5865 1 185 . 1 1 30 30 CYS HA H 1 4.62 . . . . . . . . . . . . 5865 1 186 . 1 1 31 31 THR H H 1 8.29 . . . . . . . . . . . . 5865 1 187 . 1 1 31 31 THR HG21 H 1 1.15 . . . . . . . . . . . . 5865 1 188 . 1 1 31 31 THR HG22 H 1 1.15 . . . . . . . . . . . . 5865 1 189 . 1 1 31 31 THR HG23 H 1 1.15 . . . . . . . . . . . . 5865 1 190 . 1 1 31 31 THR HA H 1 4.29 . . . . . . . . . . . . 5865 1 191 . 1 1 31 31 THR HB H 1 4.29 . . . . . . . . . . . . 5865 1 stop_ save_