data_15992 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 15992 _Entry.Title ; Solution structure of Vm24 synthetic scorpion toxin. ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2008-10-20 _Entry.Accession_date 2008-10-20 _Entry.Last_release_date 2012-07-19 _Entry.Original_release_date 2012-07-19 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.8.125 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _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 FEDERICO 'DEL RIO-PORTILLA' N. . Sr. 15992 2 ROGELIO HERNANDEZ-LOPEZ . . Sr. 15992 3 LOURIVAL POSSANI-POSTAY . . Sr. 15992 4 GEORGINA GURROLA . . . 15992 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'ALFA/BETA SCAFFOLD' . 15992 'ALFA HELIX' . 15992 'BETA SHEET' . 15992 'SCORPION K+ TOXIN' . 15992 VM24 . 15992 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 15992 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 224 15992 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 . . 2012-07-19 2008-10-20 original author . 15992 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2K9O 'BMRB Entry Tracking System' 15992 stop_ save_ ############### # Citations # ############### save_citations _Citation.Sf_category citations _Citation.Sf_framecode citations _Citation.Entry_ID 15992 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title 'Solution structure of Vm24 synthetic scorpion toxin.' _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Rogelio Hernandez-Lopez . A. . 15992 1 2 Federico 'del Rio-Portilla' . . . 15992 1 3 Lourival Possani . D. . 15992 1 4 Georgina Gurrola-Briones . . . 15992 1 5 Ricardo 'Rodriguez de la Vega' . C. . 15992 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 15992 _Assembly.ID 1 _Assembly.Name Vm24 _Assembly.BMRB_code . _Assembly.Number_of_components 1 _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 VM24 1 $Vm24 A . yes native no no . . . 15992 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 6 6 SG . 1 . 1 CYS 26 26 SG . . . . . . . . . . 15992 1 2 disulfide single . 1 . 1 CYS 12 12 SG . 1 . 1 CYS 31 31 SG . . . . . . . . . . 15992 1 3 disulfide single . 1 . 1 CYS 16 16 SG . 1 . 1 CYS 33 33 SG . . . . . . . . . . 15992 1 4 disulfide single . 1 . 1 CYS 21 21 SG . 1 . 1 CYS 36 36 SG . . . . . . . . . . 15992 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Vm24 _Entity.Sf_category entity _Entity.Sf_framecode Vm24 _Entity.Entry_ID 15992 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Vm24 _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 ; AAAISCVGSPECPPKCRAQG CKNGKCMNRKCKCYYC ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 36 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3879.684 _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 2K9O . "Solution Structure Of Vm24 Synthetic Scorpion Toxin" . . . . . 100.00 36 100.00 100.00 4.98e-15 . . . . 15992 1 2 no SP P0DJ31 . "RecName: Full=Potassium channel toxin alpha-KTx 23.1; AltName: Full=Toxin Vm24; AltName: Full=Toxin alpha-KTx 21.1 [Vaejovis sm" . . . . . 100.00 36 100.00 100.00 4.98e-15 . . . . 15992 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 0 ALA . 15992 1 2 1 ALA . 15992 1 3 2 ALA . 15992 1 4 3 ILE . 15992 1 5 4 SER . 15992 1 6 5 CYS . 15992 1 7 6 VAL . 15992 1 8 7 GLY . 15992 1 9 8 SER . 15992 1 10 9 PRO . 15992 1 11 10 GLU . 15992 1 12 11 CYS . 15992 1 13 12 PRO . 15992 1 14 13 PRO . 15992 1 15 14 LYS . 15992 1 16 15 CYS . 15992 1 17 16 ARG . 15992 1 18 17 ALA . 15992 1 19 18 GLN . 15992 1 20 19 GLY . 15992 1 21 20 CYS . 15992 1 22 21 LYS . 15992 1 23 22 ASN . 15992 1 24 23 GLY . 15992 1 25 24 LYS . 15992 1 26 25 CYS . 15992 1 27 26 MET . 15992 1 28 27 ASN . 15992 1 29 28 ARG . 15992 1 30 29 LYS . 15992 1 31 30 CYS . 15992 1 32 31 LYS . 15992 1 33 32 CYS . 15992 1 34 33 TYR . 15992 1 35 34 TYR . 15992 1 36 35 CYS . 15992 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 15992 1 . ALA 2 2 15992 1 . ALA 3 3 15992 1 . ILE 4 4 15992 1 . SER 5 5 15992 1 . CYS 6 6 15992 1 . VAL 7 7 15992 1 . GLY 8 8 15992 1 . SER 9 9 15992 1 . PRO 10 10 15992 1 . GLU 11 11 15992 1 . CYS 12 12 15992 1 . PRO 13 13 15992 1 . PRO 14 14 15992 1 . LYS 15 15 15992 1 . CYS 16 16 15992 1 . ARG 17 17 15992 1 . ALA 18 18 15992 1 . GLN 19 19 15992 1 . GLY 20 20 15992 1 . CYS 21 21 15992 1 . LYS 22 22 15992 1 . ASN 23 23 15992 1 . GLY 24 24 15992 1 . LYS 25 25 15992 1 . CYS 26 26 15992 1 . MET 27 27 15992 1 . ASN 28 28 15992 1 . ARG 29 29 15992 1 . LYS 30 30 15992 1 . CYS 31 31 15992 1 . LYS 32 32 15992 1 . CYS 33 33 15992 1 . TYR 34 34 15992 1 . TYR 35 35 15992 1 . CYS 36 36 15992 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 15992 _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 $Vm24 . . 'not applicable' . . . . . . . . . . . . . . . . . . . . . . . . . . . 'Based on scorpion toxins after analysis of docking' . . 15992 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 15992 _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 $Vm24 . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . 'PEPTIDE OBTAINED FROM SYNTHESIS AFTER MOLECULAR DYNAMIC STUDIES.' . . 15992 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 15992 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.3 mL 5 mg' _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _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 Vm24 'natural abundance' . . 1 $Vm24 . . 1.2 . . mM 0.2 . . . 15992 1 2 H2O 'natural abundance' . . . . . . 95 . . % . . . . 15992 1 3 D2O 'natural abundance' . . . . . . 5 . . % . . . . 15992 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 15992 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.7 mL, 5 mg, Cold probe.' _Sample.Aggregate_sample_number 2 _Sample.Solvent_system '95% H2O/5% D2O' _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 Vm24 'natural abundance' . . 1 $Vm24 . . 1.2 . . mM 0.2 . . . 15992 2 2 H2O 'natural abundance' . . . . . . 95 . . % . . . . 15992 2 3 D2O 'natural abundance' . . . . . . 5 . . % . . . . 15992 2 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 15992 _Sample_condition_list.ID 1 _Sample_condition_list.Details 'These samples usually do not need a specific media to be structured' 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 6.5 . pH 15992 1 pressure 1 . atm 15992 1 temperature 297 . K 15992 1 stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 15992 _Software.ID 1 _Software.Name CYANA _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'P.GUNTERT ET AL.' . . 15992 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 15992 1 refinement 15992 1 stop_ save_ save_AMBER _Software.Sf_category software _Software.Sf_framecode AMBER _Software.Entry_ID 15992 _Software.ID 2 _Software.Name AMBER _Software.Version 9 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollm' . . 15992 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'geometry optimization' 15992 2 stop_ save_ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 15992 _Software.ID 3 _Software.Name XEASY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bartels et al.' . . 15992 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 15992 3 'peak picking' 15992 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 15992 _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_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 15992 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model Unity _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 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 15992 _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 Varian INOVA . 600 . . . 15992 1 2 spectrometer_2 Varian Unity . 500 . . . 15992 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 15992 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 NOESY no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15992 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15992 1 3 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15992 1 4 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 15992 1 5 '2D 1H-1H TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 15992 1 6 '2D DQF-COSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 15992 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 15992 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details 'Referenced with DSS' loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 15992 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 15992 _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 $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.02 _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 'Diference between all chemical shift for it's type.' _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 NOESY . . . 15992 1 stop_ loop_ _Systematic_chem_shift_offset.Type _Systematic_chem_shift_offset.Atom_type _Systematic_chem_shift_offset.Atom_isotope_number _Systematic_chem_shift_offset.Val _Systematic_chem_shift_offset.Val_err _Systematic_chem_shift_offset.Entry_ID _Systematic_chem_shift_offset.Assigned_chem_shift_list_ID 'TROSY offset' 'amide protons' 1 0 . 15992 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 3 $XEASY . . 15992 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 2 2 ALA H H 1 8.621 0.020 . 1 . . . . 2 ALA H . 15992 1 2 . 1 1 2 2 ALA HA H 1 4.358 0.020 . 1 . . . . 2 ALA HA . 15992 1 3 . 1 1 2 2 ALA HB1 H 1 1.405 0.020 . 1 . . . . 2 ALA HB . 15992 1 4 . 1 1 2 2 ALA HB2 H 1 1.405 0.020 . 1 . . . . 2 ALA HB . 15992 1 5 . 1 1 2 2 ALA HB3 H 1 1.405 0.020 . 1 . . . . 2 ALA HB . 15992 1 6 . 1 1 3 3 ALA H H 1 8.472 0.020 . 1 . . . . 3 ALA H . 15992 1 7 . 1 1 3 3 ALA HA H 1 4.359 0.020 . 1 . . . . 3 ALA HA . 15992 1 8 . 1 1 3 3 ALA HB1 H 1 1.402 0.020 . 1 . . . . 3 ALA HB . 15992 1 9 . 1 1 3 3 ALA HB2 H 1 1.402 0.020 . 1 . . . . 3 ALA HB . 15992 1 10 . 1 1 3 3 ALA HB3 H 1 1.402 0.020 . 1 . . . . 3 ALA HB . 15992 1 11 . 1 1 4 4 ILE H H 1 8.912 0.020 . 1 . . . . 4 ILE H . 15992 1 12 . 1 1 4 4 ILE HA H 1 4.212 0.020 . 1 . . . . 4 ILE HA . 15992 1 13 . 1 1 4 4 ILE HB H 1 1.640 0.020 . 1 . . . . 4 ILE HB . 15992 1 14 . 1 1 4 4 ILE HD11 H 1 0.796 0.020 . 1 . . . . 4 ILE HD1 . 15992 1 15 . 1 1 4 4 ILE HD12 H 1 0.796 0.020 . 1 . . . . 4 ILE HD1 . 15992 1 16 . 1 1 4 4 ILE HD13 H 1 0.796 0.020 . 1 . . . . 4 ILE HD1 . 15992 1 17 . 1 1 4 4 ILE HG12 H 1 1.077 0.020 . 2 . . . . 4 ILE HG12 . 15992 1 18 . 1 1 4 4 ILE HG13 H 1 1.615 0.020 . 2 . . . . 4 ILE HG13 . 15992 1 19 . 1 1 4 4 ILE HG21 H 1 0.934 0.020 . 1 . . . . 4 ILE HG2 . 15992 1 20 . 1 1 4 4 ILE HG22 H 1 0.934 0.020 . 1 . . . . 4 ILE HG2 . 15992 1 21 . 1 1 4 4 ILE HG23 H 1 0.934 0.020 . 1 . . . . 4 ILE HG2 . 15992 1 22 . 1 1 5 5 SER H H 1 8.547 0.020 . 1 . . . . 5 SER H . 15992 1 23 . 1 1 5 5 SER HA H 1 4.864 0.020 . 1 . . . . 5 SER HA . 15992 1 24 . 1 1 5 5 SER HB2 H 1 3.934 0.020 . 2 . . . . 5 SER QB . 15992 1 25 . 1 1 5 5 SER HB3 H 1 3.934 0.020 . 2 . . . . 5 SER QB . 15992 1 26 . 1 1 6 6 CYS H H 1 8.064 0.020 . 1 . . . . 6 CYSS H . 15992 1 27 . 1 1 6 6 CYS HA H 1 4.873 0.020 . 1 . . . . 6 CYSS HA . 15992 1 28 . 1 1 6 6 CYS HB2 H 1 3.078 0.020 . 2 . . . . 6 CYSS QB . 15992 1 29 . 1 1 6 6 CYS HB3 H 1 3.078 0.020 . 2 . . . . 6 CYSS QB . 15992 1 30 . 1 1 7 7 VAL H H 1 8.500 0.020 . 1 . . . . 7 VAL H . 15992 1 31 . 1 1 7 7 VAL HA H 1 4.215 0.020 . 1 . . . . 7 VAL HA . 15992 1 32 . 1 1 7 7 VAL HB H 1 2.156 0.020 . 1 . . . . 7 VAL HB . 15992 1 33 . 1 1 7 7 VAL HG11 H 1 0.979 0.020 . 2 . . . . 7 VAL QG . 15992 1 34 . 1 1 7 7 VAL HG12 H 1 0.979 0.020 . 2 . . . . 7 VAL QG . 15992 1 35 . 1 1 7 7 VAL HG13 H 1 0.979 0.020 . 2 . . . . 7 VAL QG . 15992 1 36 . 1 1 7 7 VAL HG21 H 1 0.979 0.020 . 2 . . . . 7 VAL QG . 15992 1 37 . 1 1 7 7 VAL HG22 H 1 0.979 0.020 . 2 . . . . 7 VAL QG . 15992 1 38 . 1 1 7 7 VAL HG23 H 1 0.979 0.020 . 2 . . . . 7 VAL QG . 15992 1 39 . 1 1 8 8 GLY H H 1 7.941 0.020 . 1 . . . . 8 GLY H . 15992 1 40 . 1 1 8 8 GLY HA2 H 1 4.443 0.020 . 2 . . . . 8 GLY HA2 . 15992 1 41 . 1 1 8 8 GLY HA3 H 1 4.075 0.020 . 2 . . . . 8 GLY HA3 . 15992 1 42 . 1 1 9 9 SER H H 1 8.793 0.020 . 1 . . . . 9 SER H . 15992 1 43 . 1 1 9 9 SER HA H 1 4.356 0.020 . 1 . . . . 9 SER HA . 15992 1 44 . 1 1 9 9 SER HB2 H 1 2.602 0.020 . 2 . . . . 9 SER QB . 15992 1 45 . 1 1 9 9 SER HB3 H 1 2.602 0.020 . 2 . . . . 9 SER QB . 15992 1 46 . 1 1 10 10 PRO HA H 1 4.456 0.020 . 1 . . . . 10 PRO HA . 15992 1 47 . 1 1 10 10 PRO HB2 H 1 1.887 0.020 . 2 . . . . 10 PRO HB2 . 15992 1 48 . 1 1 10 10 PRO HB3 H 1 2.433 0.020 . 2 . . . . 10 PRO HB3 . 15992 1 49 . 1 1 10 10 PRO HD2 H 1 3.666 0.020 . 2 . . . . 10 PRO HD2 . 15992 1 50 . 1 1 10 10 PRO HD3 H 1 3.860 0.020 . 2 . . . . 10 PRO HD3 . 15992 1 51 . 1 1 10 10 PRO HG2 H 1 2.013 0.020 . 2 . . . . 10 PRO HG2 . 15992 1 52 . 1 1 10 10 PRO HG3 H 1 2.158 0.020 . 2 . . . . 10 PRO HG3 . 15992 1 53 . 1 1 11 11 GLU H H 1 7.475 0.020 . 1 . . . . 11 GLU H . 15992 1 54 . 1 1 11 11 GLU HA H 1 4.316 0.020 . 1 . . . . 11 GLU HA . 15992 1 55 . 1 1 11 11 GLU HB2 H 1 2.247 0.020 . 2 . . . . 11 GLU HB2 . 15992 1 56 . 1 1 11 11 GLU HB3 H 1 2.153 0.020 . 2 . . . . 11 GLU HB3 . 15992 1 57 . 1 1 11 11 GLU HG2 H 1 2.623 0.020 . 2 . . . . 11 GLU HG2 . 15992 1 58 . 1 1 11 11 GLU HG3 H 1 2.394 0.020 . 2 . . . . 11 GLU HG3 . 15992 1 59 . 1 1 12 12 CYS H H 1 8.423 0.020 . 1 . . . . 12 CYSS H . 15992 1 60 . 1 1 12 12 CYS HA H 1 4.779 0.020 . 1 . . . . 12 CYSS HA . 15992 1 61 . 1 1 12 12 CYS HB2 H 1 2.808 0.020 . 2 . . . . 12 CYSS HB2 . 15992 1 62 . 1 1 12 12 CYS HB3 H 1 2.536 0.020 . 2 . . . . 12 CYSS HB3 . 15992 1 63 . 1 1 13 13 PRO HB2 H 1 2.160 0.020 . 2 . . . . 13 PRO QB . 15992 1 64 . 1 1 13 13 PRO HB3 H 1 2.160 0.020 . 2 . . . . 13 PRO QB . 15992 1 65 . 1 1 13 13 PRO HD2 H 1 4.056 0.020 . 2 . . . . 13 PRO HD2 . 15992 1 66 . 1 1 13 13 PRO HD3 H 1 3.769 0.020 . 2 . . . . 13 PRO HD3 . 15992 1 67 . 1 1 13 13 PRO HG2 H 1 2.436 0.020 . 2 . . . . 13 PRO QG . 15992 1 68 . 1 1 13 13 PRO HG3 H 1 2.436 0.020 . 2 . . . . 13 PRO QG . 15992 1 69 . 1 1 14 14 PRO HA H 1 4.309 0.020 . 1 . . . . 14 PRO HA . 15992 1 70 . 1 1 14 14 PRO HB2 H 1 2.437 0.020 . 2 . . . . 14 PRO HB2 . 15992 1 71 . 1 1 14 14 PRO HB3 H 1 1.972 0.020 . 2 . . . . 14 PRO HB3 . 15992 1 72 . 1 1 14 14 PRO HD2 H 1 3.472 0.020 . 2 . . . . 14 PRO HD2 . 15992 1 73 . 1 1 14 14 PRO HD3 H 1 3.635 0.020 . 2 . . . . 14 PRO HD3 . 15992 1 74 . 1 1 14 14 PRO HG2 H 1 2.209 0.020 . 2 . . . . 14 PRO HG2 . 15992 1 75 . 1 1 14 14 PRO HG3 H 1 2.134 0.020 . 2 . . . . 14 PRO HG3 . 15992 1 76 . 1 1 15 15 LYS H H 1 7.681 0.020 . 1 . . . . 15 LYS H . 15992 1 77 . 1 1 15 15 LYS HA H 1 3.059 0.020 . 1 . . . . 15 LYS HA . 15992 1 78 . 1 1 15 15 LYS HB2 H 1 1.737 0.020 . 2 . . . . 15 LYS QB . 15992 1 79 . 1 1 15 15 LYS HB3 H 1 1.737 0.020 . 2 . . . . 15 LYS QB . 15992 1 80 . 1 1 15 15 LYS HD2 H 1 2.016 0.020 . 2 . . . . 15 LYS HD2 . 15992 1 81 . 1 1 15 15 LYS HD3 H 1 1.952 0.020 . 2 . . . . 15 LYS HD3 . 15992 1 82 . 1 1 15 15 LYS HE2 H 1 4.216 0.020 . 2 . . . . 15 LYS QE . 15992 1 83 . 1 1 15 15 LYS HE3 H 1 4.216 0.020 . 2 . . . . 15 LYS QE . 15992 1 84 . 1 1 15 15 LYS HG2 H 1 1.637 0.020 . 2 . . . . 15 LYS HG2 . 15992 1 85 . 1 1 15 15 LYS HG3 H 1 1.543 0.020 . 2 . . . . 15 LYS HG3 . 15992 1 86 . 1 1 15 15 LYS HZ1 H 1 6.842 0.020 . 2 . . . . 15 LYS QZ . 15992 1 87 . 1 1 15 15 LYS HZ2 H 1 6.842 0.020 . 2 . . . . 15 LYS QZ . 15992 1 88 . 1 1 15 15 LYS HZ3 H 1 6.842 0.020 . 2 . . . . 15 LYS QZ . 15992 1 89 . 1 1 16 16 CYS H H 1 9.607 0.020 . 1 . . . . 16 CYSS H . 15992 1 90 . 1 1 16 16 CYS HA H 1 4.364 0.020 . 1 . . . . 16 CYSS HA . 15992 1 91 . 1 1 16 16 CYS HB2 H 1 3.043 0.020 . 2 . . . . 16 CYSS HB2 . 15992 1 92 . 1 1 16 16 CYS HB3 H 1 2.764 0.020 . 2 . . . . 16 CYSS HB3 . 15992 1 93 . 1 1 17 17 ARG H H 1 8.714 0.020 . 1 . . . . 17 ARG H . 15992 1 94 . 1 1 17 17 ARG HA H 1 4.680 0.020 . 1 . . . . 17 ARG HA . 15992 1 95 . 1 1 17 17 ARG HB2 H 1 1.920 0.020 . 2 . . . . 17 ARG QB . 15992 1 96 . 1 1 17 17 ARG HB3 H 1 1.920 0.020 . 2 . . . . 17 ARG QB . 15992 1 97 . 1 1 17 17 ARG HD2 H 1 3.278 0.020 . 2 . . . . 17 ARG HD2 . 15992 1 98 . 1 1 17 17 ARG HD3 H 1 3.145 0.020 . 2 . . . . 17 ARG HD3 . 15992 1 99 . 1 1 17 17 ARG HE H 1 7.287 0.020 . 1 . . . . 17 ARG HE . 15992 1 100 . 1 1 17 17 ARG HG2 H 1 1.761 0.020 . 2 . . . . 17 ARG QG . 15992 1 101 . 1 1 17 17 ARG HG3 H 1 1.761 0.020 . 2 . . . . 17 ARG QG . 15992 1 102 . 1 1 18 18 ALA H H 1 7.496 0.020 . 1 . . . . 18 ALA H . 15992 1 103 . 1 1 18 18 ALA HA H 1 4.356 0.020 . 1 . . . . 18 ALA HA . 15992 1 104 . 1 1 18 18 ALA HB1 H 1 1.637 0.020 . 1 . . . . 18 ALA HB . 15992 1 105 . 1 1 18 18 ALA HB2 H 1 1.637 0.020 . 1 . . . . 18 ALA HB . 15992 1 106 . 1 1 18 18 ALA HB3 H 1 1.637 0.020 . 1 . . . . 18 ALA HB . 15992 1 107 . 1 1 19 19 GLN H H 1 7.276 0.020 . 1 . . . . 19 GLN H . 15992 1 108 . 1 1 19 19 GLN HA H 1 4.634 0.020 . 1 . . . . 19 GLN HA . 15992 1 109 . 1 1 19 19 GLN HB2 H 1 2.188 0.020 . 2 . . . . 19 GLN QB . 15992 1 110 . 1 1 19 19 GLN HB3 H 1 2.188 0.020 . 2 . . . . 19 GLN QB . 15992 1 111 . 1 1 19 19 GLN HE21 H 1 6.897 0.020 . 2 . . . . 19 GLN HE21 . 15992 1 112 . 1 1 19 19 GLN HE22 H 1 6.740 0.020 . 2 . . . . 19 GLN HE22 . 15992 1 113 . 1 1 19 19 GLN HG2 H 1 2.529 0.020 . 2 . . . . 19 GLN HG2 . 15992 1 114 . 1 1 19 19 GLN HG3 H 1 2.433 0.020 . 2 . . . . 19 GLN HG3 . 15992 1 115 . 1 1 20 20 GLY H H 1 7.906 0.020 . 1 . . . . 20 GLY H . 15992 1 116 . 1 1 20 20 GLY HA2 H 1 4.342 0.020 . 2 . . . . 20 GLY HA2 . 15992 1 117 . 1 1 20 20 GLY HA3 H 1 3.894 0.020 . 2 . . . . 20 GLY HA3 . 15992 1 118 . 1 1 21 21 CYS H H 1 7.892 0.020 . 1 . . . . 21 CYSS H . 15992 1 119 . 1 1 21 21 CYS HA H 1 5.440 0.020 . 1 . . . . 21 CYSS HA . 15992 1 120 . 1 1 21 21 CYS HB2 H 1 3.290 0.020 . 2 . . . . 21 CYSS HB2 . 15992 1 121 . 1 1 21 21 CYS HB3 H 1 2.812 0.020 . 2 . . . . 21 CYSS HB3 . 15992 1 122 . 1 1 22 22 LYS H H 1 8.001 0.020 . 1 . . . . 22 LYS H . 15992 1 123 . 1 1 22 22 LYS HB2 H 1 2.055 0.020 . 2 . . . . 22 LYS HB2 . 15992 1 124 . 1 1 22 22 LYS HB3 H 1 1.967 0.020 . 2 . . . . 22 LYS HB3 . 15992 1 125 . 1 1 22 22 LYS HD2 H 1 1.828 0.020 . 2 . . . . 22 LYS QD . 15992 1 126 . 1 1 22 22 LYS HD3 H 1 1.828 0.020 . 2 . . . . 22 LYS QD . 15992 1 127 . 1 1 22 22 LYS HG2 H 1 1.595 0.020 . 2 . . . . 22 LYS QG . 15992 1 128 . 1 1 22 22 LYS HG3 H 1 1.595 0.020 . 2 . . . . 22 LYS QG . 15992 1 129 . 1 1 22 22 LYS HZ1 H 1 7.615 0.020 . 1 . . . . 22 LYS HZ1 . 15992 1 130 . 1 1 22 22 LYS HZ2 H 1 7.345 0.020 . 1 . . . . 22 LYS HZ2 . 15992 1 131 . 1 1 22 22 LYS HZ3 H 1 7.345 0.020 . 1 . . . . 22 LYS HZ2 . 15992 1 132 . 1 1 23 23 ASN H H 1 7.996 0.020 . 1 . . . . 23 ASN H . 15992 1 133 . 1 1 23 23 ASN HA H 1 4.313 0.020 . 1 . . . . 23 ASN HA . 15992 1 134 . 1 1 23 23 ASN HB2 H 1 2.624 0.020 . 2 . . . . 23 ASN HB2 . 15992 1 135 . 1 1 23 23 ASN HB3 H 1 2.485 0.020 . 2 . . . . 23 ASN HB3 . 15992 1 136 . 1 1 23 23 ASN HD21 H 1 7.620 0.020 . 2 . . . . 23 ASN HD21 . 15992 1 137 . 1 1 23 23 ASN HD22 H 1 6.983 0.020 . 2 . . . . 23 ASN HD22 . 15992 1 138 . 1 1 24 24 GLY H H 1 8.566 0.020 . 1 . . . . 24 GLY H . 15992 1 139 . 1 1 24 24 GLY HA2 H 1 5.014 0.020 . 2 . . . . 24 GLY HA2 . 15992 1 140 . 1 1 24 24 GLY HA3 H 1 4.125 0.020 . 2 . . . . 24 GLY HA3 . 15992 1 141 . 1 1 25 25 LYS H H 1 8.659 0.020 . 1 . . . . 25 LYS H . 15992 1 142 . 1 1 25 25 LYS HA H 1 4.719 0.020 . 1 . . . . 25 LYS HA . 15992 1 143 . 1 1 25 25 LYS HB2 H 1 1.968 0.020 . 2 . . . . 25 LYS HB2 . 15992 1 144 . 1 1 25 25 LYS HB3 H 1 1.883 0.020 . 2 . . . . 25 LYS HB3 . 15992 1 145 . 1 1 25 25 LYS HD2 H 1 1.406 0.020 . 2 . . . . 25 LYS QD . 15992 1 146 . 1 1 25 25 LYS HD3 H 1 1.406 0.020 . 2 . . . . 25 LYS QD . 15992 1 147 . 1 1 25 25 LYS HG2 H 1 1.546 0.020 . 2 . . . . 25 LYS QG . 15992 1 148 . 1 1 25 25 LYS HG3 H 1 1.546 0.020 . 2 . . . . 25 LYS QG . 15992 1 149 . 1 1 26 26 CYS H H 1 9.113 0.020 . 1 . . . . 26 CYSS H . 15992 1 150 . 1 1 26 26 CYS HA H 1 4.869 0.020 . 1 . . . . 26 CYSS HA . 15992 1 151 . 1 1 26 26 CYS HB2 H 1 2.951 0.020 . 2 . . . . 26 CYSS HB2 . 15992 1 152 . 1 1 26 26 CYS HB3 H 1 2.730 0.020 . 2 . . . . 26 CYSS HB3 . 15992 1 153 . 1 1 27 27 MET H H 1 9.117 0.020 . 1 . . . . 27 MET H . 15992 1 154 . 1 1 27 27 MET HA H 1 4.797 0.020 . 1 . . . . 27 MET HA . 15992 1 155 . 1 1 27 27 MET HB2 H 1 2.110 0.020 . 2 . . . . 27 MET HB2 . 15992 1 156 . 1 1 27 27 MET HB3 H 1 1.921 0.020 . 2 . . . . 27 MET HB3 . 15992 1 157 . 1 1 27 27 MET HG2 H 1 2.483 0.020 . 2 . . . . 27 MET QG . 15992 1 158 . 1 1 27 27 MET HG3 H 1 2.483 0.020 . 2 . . . . 27 MET QG . 15992 1 159 . 1 1 28 28 ASN H H 1 9.465 0.020 . 1 . . . . 28 ASN H . 15992 1 160 . 1 1 28 28 ASN HA H 1 4.357 0.020 . 1 . . . . 28 ASN HA . 15992 1 161 . 1 1 28 28 ASN HB2 H 1 3.046 0.020 . 2 . . . . 28 ASN HB2 . 15992 1 162 . 1 1 28 28 ASN HB3 H 1 2.767 0.020 . 2 . . . . 28 ASN HB3 . 15992 1 163 . 1 1 28 28 ASN HD21 H 1 7.649 0.020 . 2 . . . . 28 ASN HD21 . 15992 1 164 . 1 1 28 28 ASN HD22 H 1 6.975 0.020 . 2 . . . . 28 ASN HD22 . 15992 1 165 . 1 1 29 29 ARG H H 1 8.519 0.020 . 1 . . . . 29 ARG H . 15992 1 166 . 1 1 29 29 ARG HA H 1 3.996 0.020 . 1 . . . . 29 ARG HA . 15992 1 167 . 1 1 29 29 ARG HB2 H 1 2.300 0.020 . 2 . . . . 29 ARG HB2 . 15992 1 168 . 1 1 29 29 ARG HB3 H 1 2.206 0.020 . 2 . . . . 29 ARG HB3 . 15992 1 169 . 1 1 29 29 ARG HD2 H 1 3.286 0.020 . 2 . . . . 29 ARG QD . 15992 1 170 . 1 1 29 29 ARG HD3 H 1 3.286 0.020 . 2 . . . . 29 ARG QD . 15992 1 171 . 1 1 29 29 ARG HE H 1 7.211 0.020 . 1 . . . . 29 ARG HE . 15992 1 172 . 1 1 29 29 ARG HG2 H 1 2.998 0.020 . 2 . . . . 29 ARG HG2 . 15992 1 173 . 1 1 29 29 ARG HG3 H 1 1.639 0.020 . 2 . . . . 29 ARG HG3 . 15992 1 174 . 1 1 30 30 LYS H H 1 7.769 0.020 . 1 . . . . 30 LYS H . 15992 1 175 . 1 1 30 30 LYS HA H 1 5.288 0.020 . 1 . . . . 30 LYS HA . 15992 1 176 . 1 1 30 30 LYS HB2 H 1 1.734 0.020 . 2 . . . . 30 LYS QB . 15992 1 177 . 1 1 30 30 LYS HB3 H 1 1.734 0.020 . 2 . . . . 30 LYS QB . 15992 1 178 . 1 1 30 30 LYS HD2 H 1 1.625 0.020 . 2 . . . . 30 LYS HD2 . 15992 1 179 . 1 1 30 30 LYS HD3 H 1 1.625 0.020 . 2 . . . . 30 LYS HD3 . 15992 1 180 . 1 1 30 30 LYS HE2 H 1 3.048 0.020 . 2 . . . . 30 LYS QE . 15992 1 181 . 1 1 30 30 LYS HE3 H 1 3.048 0.020 . 2 . . . . 30 LYS QE . 15992 1 182 . 1 1 30 30 LYS HG2 H 1 1.473 0.020 . 2 . . . . 30 LYS HG2 . 15992 1 183 . 1 1 30 30 LYS HG3 H 1 1.405 0.020 . 2 . . . . 30 LYS HG3 . 15992 1 184 . 1 1 31 31 CYS H H 1 9.044 0.020 . 1 . . . . 31 CYSS H . 15992 1 185 . 1 1 31 31 CYS HA H 1 5.056 0.020 . 1 . . . . 31 CYSS HA . 15992 1 186 . 1 1 31 31 CYS HB2 H 1 2.670 0.020 . 2 . . . . 31 CYSS HB2 . 15992 1 187 . 1 1 31 31 CYS HB3 H 1 2.573 0.020 . 2 . . . . 31 CYSS HB3 . 15992 1 188 . 1 1 32 32 LYS H H 1 9.576 0.020 . 1 . . . . 32 LYS H . 15992 1 189 . 1 1 32 32 LYS HA H 1 4.550 0.020 . 1 . . . . 32 LYS HA . 15992 1 190 . 1 1 32 32 LYS HB2 H 1 1.871 0.020 . 2 . . . . 32 LYS HB2 . 15992 1 191 . 1 1 32 32 LYS HB3 H 1 1.777 0.020 . 2 . . . . 32 LYS HB3 . 15992 1 192 . 1 1 32 32 LYS HD2 H 1 1.700 0.020 . 2 . . . . 32 LYS QD . 15992 1 193 . 1 1 32 32 LYS HD3 H 1 1.700 0.020 . 2 . . . . 32 LYS QD . 15992 1 194 . 1 1 32 32 LYS HE2 H 1 2.949 0.020 . 2 . . . . 32 LYS QE . 15992 1 195 . 1 1 32 32 LYS HE3 H 1 2.949 0.020 . 2 . . . . 32 LYS QE . 15992 1 196 . 1 1 32 32 LYS HG2 H 1 1.269 0.020 . 2 . . . . 32 LYS QG . 15992 1 197 . 1 1 32 32 LYS HG3 H 1 1.269 0.020 . 2 . . . . 32 LYS QG . 15992 1 198 . 1 1 32 32 LYS HZ1 H 1 7.546 0.020 . 1 . . . . 32 LYS QZ . 15992 1 199 . 1 1 32 32 LYS HZ2 H 1 7.546 0.020 . 1 . . . . 32 LYS QZ . 15992 1 200 . 1 1 32 32 LYS HZ3 H 1 7.546 0.020 . 1 . . . . 32 LYS QZ . 15992 1 201 . 1 1 33 33 CYS H H 1 8.713 0.020 . 1 . . . . 33 CYSS H . 15992 1 202 . 1 1 33 33 CYS HA H 1 5.401 0.020 . 1 . . . . 33 CYSS HA . 15992 1 203 . 1 1 33 33 CYS HB2 H 1 2.713 0.020 . 2 . . . . 33 CYSS HB2 . 15992 1 204 . 1 1 33 33 CYS HB3 H 1 3.143 0.020 . 2 . . . . 33 CYSS HB3 . 15992 1 205 . 1 1 34 34 TYR H H 1 8.529 0.020 . 1 . . . . 34 TYR H . 15992 1 206 . 1 1 34 34 TYR HA H 1 4.728 0.020 . 1 . . . . 34 TYR HA . 15992 1 207 . 1 1 34 34 TYR HB2 H 1 2.716 0.020 . 2 . . . . 34 TYR HB2 . 15992 1 208 . 1 1 34 34 TYR HB3 H 1 2.486 0.020 . 2 . . . . 34 TYR HB3 . 15992 1 209 . 1 1 34 34 TYR HD1 H 1 6.792 0.020 . 3 . . . . 34 TYR HD . 15992 1 210 . 1 1 34 34 TYR HD2 H 1 6.792 0.020 . 3 . . . . 34 TYR HD . 15992 1 211 . 1 1 34 34 TYR HE1 H 1 6.587 0.020 . 3 . . . . 34 TYR HE . 15992 1 212 . 1 1 34 34 TYR HE2 H 1 6.587 0.020 . 3 . . . . 34 TYR HE . 15992 1 213 . 1 1 35 35 TYR H H 1 8.920 0.020 . 1 . . . . 35 TYR H . 15992 1 214 . 1 1 35 35 TYR HA H 1 4.360 0.020 . 1 . . . . 35 TYR HA . 15992 1 215 . 1 1 35 35 TYR HB2 H 1 3.246 0.020 . 2 . . . . 35 TYR QB . 15992 1 216 . 1 1 35 35 TYR HB3 H 1 3.246 0.020 . 2 . . . . 35 TYR QB . 15992 1 217 . 1 1 35 35 TYR HD1 H 1 7.141 0.020 . 3 . . . . 35 TYR HD . 15992 1 218 . 1 1 35 35 TYR HD2 H 1 7.141 0.020 . 3 . . . . 35 TYR HD . 15992 1 219 . 1 1 35 35 TYR HE1 H 1 6.945 0.020 . 3 . . . . 35 TYR HE . 15992 1 220 . 1 1 35 35 TYR HE2 H 1 6.945 0.020 . 3 . . . . 35 TYR HE . 15992 1 221 . 1 1 36 36 CYS H H 1 8.719 0.020 . 1 . . . . 36 CYSS H . 15992 1 222 . 1 1 36 36 CYS HA H 1 4.962 0.020 . 1 . . . . 36 CYSS HA . 15992 1 223 . 1 1 36 36 CYS HB2 H 1 3.278 0.020 . 2 . . . . 36 CYSS HB2 . 15992 1 224 . 1 1 36 36 CYS HB3 H 1 2.996 0.020 . 2 . . . . 36 CYSS HB3 . 15992 1 stop_ save_