data_4234 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4234 _Entry.Title ; 1H Chemical Shift Assignments for Delta-Atracotoxin-Hv1 (Versutoxin) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 1998-09-28 _Entry.Accession_date 1998-09-28 _Entry.Last_release_date 1998-12-21 _Entry.Original_release_date 1998-12-21 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _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 Jamie Fletcher . I. . 4234 2 Bogdan Chapman . E. . 4234 3 Glenn King . F. . 4234 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 4234 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 262 4234 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 . . 1998-12-21 1998-09-28 original author . 4234 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4234 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 98046100 _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation ; Fletcher, J. I., Chapman, B. E., Mackay, J. P., Howden, M. E. H., and King, G. F., "The Structure of Versutoxin (Delta-Atracotoxin-Hv1) Provides Insights into the Binding of Site 3 Neurotoxins to the Voltage-gated Sodium Channel," Structure 5, 1525-1535 (1997). ; _Citation.Title ; The Structure of Versutoxin (Delta-Atracotoxin-Hv1) Provides Insights into the Binding of Site 3 Neurotoxins to the Voltage-gated Sodium Channel ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Structure _Citation.Journal_name_full Structure _Citation.Journal_volume 5 _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 1525 _Citation.Page_last 1535 _Citation.Year 1997 _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 Jamie Fletcher . I. . 4234 1 2 Bogdan Chapman . E. . 4234 1 3 Joel Mackay . P . 4234 1 4 Merlin Howden . E.H. . 4234 1 5 Glenn King . F. . 4234 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Hadronyche versuta' 4234 1 'ion channels' 4234 1 'sodium channel' 4234 1 spider 4234 1 toxin 4234 1 versutoxin 4234 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_vtx _Assembly.Sf_category assembly _Assembly.Sf_framecode system_vtx _Assembly.Entry_ID 4234 _Assembly.ID 1 _Assembly.Name 'delta-atracotoxin-Hv1 (versutoxin)' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 4234 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 vtx 1 $vtx . . . native . . . . . 4234 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 . PDB 1VTX . 'Delta-Atracotoxin-Hv1 (Versutoxin) From Hadronyche Versuta, Nmr, 20 Structures' . . . . 4234 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'delta-atracotoxin-Hv1 (versutoxin)' system 4234 1 vtx abbreviation 4234 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'Inactivation inhibitor of primate voltage-gated sodium channels' 4234 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_vtx _Entity.Sf_category entity _Entity.Sf_framecode vtx _Entity.Entry_ID 4234 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'delta-atracotoxin-Hv1, versutoxin' _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 ; CAKKRNWCGKTEDCCCPMKC VYAWYNEQGSCQSTISALWK KC ; _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 42 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID . _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 2015-11-24 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 1VTX . "Delta-Atracotoxin-Hv1 (Versutoxin) From Hadronyche Versuta, Nmr, 20 Structures" . . . . . 100.00 42 100.00 100.00 1.87e-20 . . . . 4234 1 2 no SP P13494 . "RecName: Full=Delta-hexatoxin-Hv1a; Short=Delta-HXTX-Hv1a; AltName: Full=Delta-atracotoxin-Hv1a; Short=Delta-AcTx-Hv1a; AltName" . . . . . 100.00 42 100.00 100.00 1.87e-20 . . . . 4234 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'delta-atracotoxin-Hv1, versutoxin' common 4234 1 vtx abbreviation 4234 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 . CYS . 4234 1 2 . ALA . 4234 1 3 . LYS . 4234 1 4 . LYS . 4234 1 5 . ARG . 4234 1 6 . ASN . 4234 1 7 . TRP . 4234 1 8 . CYS . 4234 1 9 . GLY . 4234 1 10 . LYS . 4234 1 11 . THR . 4234 1 12 . GLU . 4234 1 13 . ASP . 4234 1 14 . CYS . 4234 1 15 . CYS . 4234 1 16 . CYS . 4234 1 17 . PRO . 4234 1 18 . MET . 4234 1 19 . LYS . 4234 1 20 . CYS . 4234 1 21 . VAL . 4234 1 22 . TYR . 4234 1 23 . ALA . 4234 1 24 . TRP . 4234 1 25 . TYR . 4234 1 26 . ASN . 4234 1 27 . GLU . 4234 1 28 . GLN . 4234 1 29 . GLY . 4234 1 30 . SER . 4234 1 31 . CYS . 4234 1 32 . GLN . 4234 1 33 . SER . 4234 1 34 . THR . 4234 1 35 . ILE . 4234 1 36 . SER . 4234 1 37 . ALA . 4234 1 38 . LEU . 4234 1 39 . TRP . 4234 1 40 . LYS . 4234 1 41 . LYS . 4234 1 42 . CYS . 4234 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 . CYS 1 1 4234 1 . ALA 2 2 4234 1 . LYS 3 3 4234 1 . LYS 4 4 4234 1 . ARG 5 5 4234 1 . ASN 6 6 4234 1 . TRP 7 7 4234 1 . CYS 8 8 4234 1 . GLY 9 9 4234 1 . LYS 10 10 4234 1 . THR 11 11 4234 1 . GLU 12 12 4234 1 . ASP 13 13 4234 1 . CYS 14 14 4234 1 . CYS 15 15 4234 1 . CYS 16 16 4234 1 . PRO 17 17 4234 1 . MET 18 18 4234 1 . LYS 19 19 4234 1 . CYS 20 20 4234 1 . VAL 21 21 4234 1 . TYR 22 22 4234 1 . ALA 23 23 4234 1 . TRP 24 24 4234 1 . TYR 25 25 4234 1 . ASN 26 26 4234 1 . GLU 27 27 4234 1 . GLN 28 28 4234 1 . GLY 29 29 4234 1 . SER 30 30 4234 1 . CYS 31 31 4234 1 . GLN 32 32 4234 1 . SER 33 33 4234 1 . THR 34 34 4234 1 . ILE 35 35 4234 1 . SER 36 36 4234 1 . ALA 37 37 4234 1 . LEU 38 38 4234 1 . TRP 39 39 4234 1 . LYS 40 40 4234 1 . LYS 41 41 4234 1 . CYS 42 42 4234 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 4234 _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 $vtx . 6904 . . 'Hadronyche versuta' 'Blue Mountains funnel web spider' . . Eukaryota Metazoa Hadronyche versuta . . . . . . . . . . . . . . . . . . . . . 4234 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 4234 _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 $vtx . 'natural source' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4234 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Sample.Sf_category sample _Sample.Sf_framecode sample_one _Sample.Entry_ID 4234 _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 'delta-atracotoxin-Hv1, versutoxin' . . . 1 $vtx . . 4.1 . . mM . . . . 4234 1 2 H2O . . . . . . . 95 . . % . . . . 4234 1 3 D2O . . . . . . . 5 . . % . . . . 4234 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_one _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_one _Sample_condition_list.Entry_ID 4234 _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 2.62 . n/a 4234 1 temperature 300 . K 4234 1 stop_ save_ ############################ # Computer software used # ############################ save_software_one _Software.Sf_category software _Software.Sf_framecode software_one _Software.Entry_ID 4234 _Software.ID 1 _Software.Name xwinnmr _Software.Version . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Spectra processing' 4234 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_one _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_one _NMR_spectrometer.Entry_ID 4234 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AMX _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 4234 _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_one Bruker AMX . 600 . . . 4234 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 4234 _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 '1H TOCSY' . . . . . . . . . . . 1 $sample_one . . . . . . . . . . . . . . . . . . . . . . . . . . 4234 1 2 '1H NOESY' . . . . . . . . . . . 1 $sample_one . . . . . . . . . . . . . . . . . . . . . . . . . . 4234 1 3 DQF-COSY . . . . . . . . . . . 1 $sample_one . . . . . . . . . . . . . . . . . . . . . . . . . . 4234 1 4 ECOSY . . . . . . . . . . . 1 $sample_one . . . . . . . . . . . . . . . . . . . . . . . . . . 4234 1 stop_ save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 4234 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '1H TOCSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 4234 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '1H NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 4234 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name DQF-COSY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4 _NMR_spec_expt.Entry_ID 4234 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name ECOSY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_one _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_one _Chem_shift_reference.Entry_ID 4234 _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 1 TSP 'methyl protons' . . . . ppm 0.00 internal direct 1.0 . . . . . . . . . 4234 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_one _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_one _Assigned_chem_shift_list.Entry_ID 4234 _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_one _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_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 . 4234 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 9.0215 .02 . 1 . . . . . . . . 4234 1 2 . 1 1 2 2 ALA HA H 1 4.0257 .02 . 1 . . . . . . . . 4234 1 3 . 1 1 2 2 ALA HB1 H 1 1.0243 .02 . 1 . . . . . . . . 4234 1 4 . 1 1 2 2 ALA HB2 H 1 1.0243 .02 . 1 . . . . . . . . 4234 1 5 . 1 1 2 2 ALA HB3 H 1 1.0243 .02 . 1 . . . . . . . . 4234 1 6 . 1 1 3 3 LYS H H 1 7.0281 .02 . 1 . . . . . . . . 4234 1 7 . 1 1 3 3 LYS HA H 1 4.0215 .02 . 1 . . . . . . . . 4234 1 8 . 1 1 3 3 LYS HB2 H 1 1.0268 .02 . 2 . . . . . . . . 4234 1 9 . 1 1 3 3 LYS HB3 H 1 1.0297 .02 . 2 . . . . . . . . 4234 1 10 . 1 1 3 3 LYS HG2 H 1 1.0242 .02 . 2 . . . . . . . . 4234 1 11 . 1 1 3 3 LYS HG3 H 1 1.0242 .02 . 2 . . . . . . . . 4234 1 12 . 1 1 3 3 LYS HD2 H 1 1.0257 .02 . 2 . . . . . . . . 4234 1 13 . 1 1 3 3 LYS HD3 H 1 1.0257 .02 . 2 . . . . . . . . 4234 1 14 . 1 1 3 3 LYS HE2 H 1 3.0206 .02 . 2 . . . . . . . . 4234 1 15 . 1 1 3 3 LYS HE3 H 1 3.0206 .02 . 2 . . . . . . . . 4234 1 16 . 1 1 3 3 LYS HZ1 H 1 7.0249 .02 . 1 . . . . . . . . 4234 1 17 . 1 1 3 3 LYS HZ2 H 1 7.0249 .02 . 1 . . . . . . . . 4234 1 18 . 1 1 3 3 LYS HZ3 H 1 7.0249 .02 . 1 . . . . . . . . 4234 1 19 . 1 1 4 4 LYS H H 1 8.0206 .02 . 1 . . . . . . . . 4234 1 20 . 1 1 4 4 LYS HA H 1 3.0278 .02 . 1 . . . . . . . . 4234 1 21 . 1 1 4 4 LYS HB2 H 1 1.0271 .02 . 2 . . . . . . . . 4234 1 22 . 1 1 4 4 LYS HB3 H 1 1.0279 .02 . 2 . . . . . . . . 4234 1 23 . 1 1 4 4 LYS HG2 H 1 1.0243 .02 . 2 . . . . . . . . 4234 1 24 . 1 1 4 4 LYS HG3 H 1 1.0243 .02 . 2 . . . . . . . . 4234 1 25 . 1 1 4 4 LYS HD2 H 1 1.0279 .02 . 2 . . . . . . . . 4234 1 26 . 1 1 4 4 LYS HD3 H 1 1.0279 .02 . 2 . . . . . . . . 4234 1 27 . 1 1 4 4 LYS HE2 H 1 2.0297 .02 . 2 . . . . . . . . 4234 1 28 . 1 1 4 4 LYS HE3 H 1 3.0204 .02 . 2 . . . . . . . . 4234 1 29 . 1 1 4 4 LYS HZ1 H 1 7.0250 .02 . 1 . . . . . . . . 4234 1 30 . 1 1 4 4 LYS HZ2 H 1 7.0250 .02 . 1 . . . . . . . . 4234 1 31 . 1 1 4 4 LYS HZ3 H 1 7.0250 .02 . 1 . . . . . . . . 4234 1 32 . 1 1 5 5 ARG H H 1 9.0228 .02 . 1 . . . . . . . . 4234 1 33 . 1 1 5 5 ARG HA H 1 3.0274 .02 . 1 . . . . . . . . 4234 1 34 . 1 1 5 5 ARG HB2 H 1 2.0206 .02 . 2 . . . . . . . . 4234 1 35 . 1 1 5 5 ARG HB3 H 1 2.0218 .02 . 2 . . . . . . . . 4234 1 36 . 1 1 5 5 ARG HG2 H 1 1.0263 .02 . 2 . . . . . . . . 4234 1 37 . 1 1 5 5 ARG HG3 H 1 1.0263 .02 . 2 . . . . . . . . 4234 1 38 . 1 1 5 5 ARG HD2 H 1 3.0221 .02 . 2 . . . . . . . . 4234 1 39 . 1 1 5 5 ARG HD3 H 1 3.0221 .02 . 2 . . . . . . . . 4234 1 40 . 1 1 5 5 ARG HE H 1 7.0220 .02 . 1 . . . . . . . . 4234 1 41 . 1 1 6 6 ASN H H 1 8.0217 .02 . 1 . . . . . . . . 4234 1 42 . 1 1 6 6 ASN HA H 1 4.0275 .02 . 1 . . . . . . . . 4234 1 43 . 1 1 6 6 ASN HB2 H 1 2.0287 .02 . 2 . . . . . . . . 4234 1 44 . 1 1 6 6 ASN HB3 H 1 3.0208 .02 . 2 . . . . . . . . 4234 1 45 . 1 1 6 6 ASN HD21 H 1 7.0201 .02 . 2 . . . . . . . . 4234 1 46 . 1 1 6 6 ASN HD22 H 1 7.0207 .02 . 2 . . . . . . . . 4234 1 47 . 1 1 7 7 TRP H H 1 8.0203 .02 . 1 . . . . . . . . 4234 1 48 . 1 1 7 7 TRP HA H 1 4.0281 .02 . 1 . . . . . . . . 4234 1 49 . 1 1 7 7 TRP HB2 H 1 3.0218 .02 . 2 . . . . . . . . 4234 1 50 . 1 1 7 7 TRP HB3 H 1 3.0221 .02 . 2 . . . . . . . . 4234 1 51 . 1 1 7 7 TRP HD1 H 1 7.0236 .02 . 1 . . . . . . . . 4234 1 52 . 1 1 7 7 TRP HE1 H 1 10.0207 .02 . 1 . . . . . . . . 4234 1 53 . 1 1 7 7 TRP HE3 H 1 7.0250 .02 . 1 . . . . . . . . 4234 1 54 . 1 1 7 7 TRP HZ2 H 1 7.0248 .02 . 1 . . . . . . . . 4234 1 55 . 1 1 7 7 TRP HZ3 H 1 7.0210 .02 . 1 . . . . . . . . 4234 1 56 . 1 1 7 7 TRP HH2 H 1 7.0218 .02 . 1 . . . . . . . . 4234 1 57 . 1 1 8 8 CYS H H 1 7.0227 .02 . 1 . . . . . . . . 4234 1 58 . 1 1 8 8 CYS HA H 1 4.0235 .02 . 1 . . . . . . . . 4234 1 59 . 1 1 8 8 CYS HB2 H 1 2.0290 .02 . 2 . . . . . . . . 4234 1 60 . 1 1 8 8 CYS HB3 H 1 3.0200 .02 . 2 . . . . . . . . 4234 1 61 . 1 1 14 14 CYS H H 1 8.0273 .02 . 1 . . . . . . . . 4234 1 62 . 1 1 14 14 CYS HA H 1 4.0284 .02 . 1 . . . . . . . . 4234 1 63 . 1 1 14 14 CYS HB2 H 1 2.0275 .02 . 2 . . . . . . . . 4234 1 64 . 1 1 14 14 CYS HB3 H 1 2.0275 .02 . 2 . . . . . . . . 4234 1 65 . 1 1 15 15 CYS H H 1 9.0246 .02 . 1 . . . . . . . . 4234 1 66 . 1 1 15 15 CYS HA H 1 4.0260 .02 . 1 . . . . . . . . 4234 1 67 . 1 1 15 15 CYS HB2 H 1 2.0248 .02 . 2 . . . . . . . . 4234 1 68 . 1 1 15 15 CYS HB3 H 1 3.0228 .02 . 2 . . . . . . . . 4234 1 69 . 1 1 16 16 CYS H H 1 8.0283 .02 . 1 . . . . . . . . 4234 1 70 . 1 1 16 16 CYS HA H 1 4.0285 .02 . 1 . . . . . . . . 4234 1 71 . 1 1 16 16 CYS HB2 H 1 3.0200 .02 . 2 . . . . . . . . 4234 1 72 . 1 1 16 16 CYS HB3 H 1 3.0226 .02 . 2 . . . . . . . . 4234 1 73 . 1 1 17 17 PRO HA H 1 5.0217 .02 . 1 . . . . . . . . 4234 1 74 . 1 1 17 17 PRO HB2 H 1 1.0280 .02 . 2 . . . . . . . . 4234 1 75 . 1 1 17 17 PRO HB3 H 1 2.0245 .02 . 2 . . . . . . . . 4234 1 76 . 1 1 17 17 PRO HG2 H 1 1.0252 .02 . 2 . . . . . . . . 4234 1 77 . 1 1 17 17 PRO HG3 H 1 1.0284 .02 . 2 . . . . . . . . 4234 1 78 . 1 1 17 17 PRO HD2 H 1 3.0225 .02 . 2 . . . . . . . . 4234 1 79 . 1 1 17 17 PRO HD3 H 1 3.0261 .02 . 2 . . . . . . . . 4234 1 80 . 1 1 18 18 MET H H 1 8.0273 .02 . 1 . . . . . . . . 4234 1 81 . 1 1 18 18 MET HA H 1 4.0223 .02 . 1 . . . . . . . . 4234 1 82 . 1 1 18 18 MET HB2 H 1 1.0279 .02 . 2 . . . . . . . . 4234 1 83 . 1 1 18 18 MET HB3 H 1 2.0231 .02 . 2 . . . . . . . . 4234 1 84 . 1 1 18 18 MET HG2 H 1 2.0221 .02 . 2 . . . . . . . . 4234 1 85 . 1 1 18 18 MET HG3 H 1 2.0240 .02 . 2 . . . . . . . . 4234 1 86 . 1 1 18 18 MET HE1 H 1 2.0214 .02 . 1 . . . . . . . . 4234 1 87 . 1 1 18 18 MET HE2 H 1 2.0214 .02 . 1 . . . . . . . . 4234 1 88 . 1 1 18 18 MET HE3 H 1 2.0214 .02 . 1 . . . . . . . . 4234 1 89 . 1 1 19 19 LYS H H 1 8.0245 .02 . 1 . . . . . . . . 4234 1 90 . 1 1 19 19 LYS HA H 1 4.0262 .02 . 1 . . . . . . . . 4234 1 91 . 1 1 19 19 LYS HB2 H 1 1.0258 .02 . 2 . . . . . . . . 4234 1 92 . 1 1 19 19 LYS HB3 H 1 1.0258 .02 . 2 . . . . . . . . 4234 1 93 . 1 1 19 19 LYS HG2 H 1 1.0226 .02 . 2 . . . . . . . . 4234 1 94 . 1 1 19 19 LYS HG3 H 1 1.0234 .02 . 2 . . . . . . . . 4234 1 95 . 1 1 19 19 LYS HD2 H 1 1.0258 .02 . 2 . . . . . . . . 4234 1 96 . 1 1 19 19 LYS HD3 H 1 1.0258 .02 . 2 . . . . . . . . 4234 1 97 . 1 1 19 19 LYS HE2 H 1 2.0290 .02 . 2 . . . . . . . . 4234 1 98 . 1 1 19 19 LYS HE3 H 1 2.0290 .02 . 2 . . . . . . . . 4234 1 99 . 1 1 20 20 CYS H H 1 7.0227 .02 . 1 . . . . . . . . 4234 1 100 . 1 1 20 20 CYS HA H 1 4.0234 .02 . 1 . . . . . . . . 4234 1 101 . 1 1 20 20 CYS HB2 H 1 2.0290 .02 . 2 . . . . . . . . 4234 1 102 . 1 1 20 20 CYS HB3 H 1 3.0201 .02 . 2 . . . . . . . . 4234 1 103 . 1 1 21 21 VAL H H 1 8.0252 .02 . 1 . . . . . . . . 4234 1 104 . 1 1 21 21 VAL HA H 1 4.0209 .02 . 1 . . . . . . . . 4234 1 105 . 1 1 21 21 VAL HB H 1 1.0290 .02 . 1 . . . . . . . . 4234 1 106 . 1 1 21 21 VAL HG11 H 1 0.0280 .02 . 2 . . . . . . . . 4234 1 107 . 1 1 21 21 VAL HG12 H 1 0.0280 .02 . 2 . . . . . . . . 4234 1 108 . 1 1 21 21 VAL HG13 H 1 0.0280 .02 . 2 . . . . . . . . 4234 1 109 . 1 1 21 21 VAL HG21 H 1 0.0280 .02 . 2 . . . . . . . . 4234 1 110 . 1 1 21 21 VAL HG22 H 1 0.0280 .02 . 2 . . . . . . . . 4234 1 111 . 1 1 21 21 VAL HG23 H 1 0.0280 .02 . 2 . . . . . . . . 4234 1 112 . 1 1 22 22 TYR H H 1 8.0254 .02 . 1 . . . . . . . . 4234 1 113 . 1 1 22 22 TYR HA H 1 4.0250 .02 . 1 . . . . . . . . 4234 1 114 . 1 1 22 22 TYR HB2 H 1 2.0275 .02 . 2 . . . . . . . . 4234 1 115 . 1 1 22 22 TYR HB3 H 1 2.0288 .02 . 2 . . . . . . . . 4234 1 116 . 1 1 22 22 TYR HD1 H 1 6.0289 .02 . 1 . . . . . . . . 4234 1 117 . 1 1 22 22 TYR HD2 H 1 6.0289 .02 . 1 . . . . . . . . 4234 1 118 . 1 1 22 22 TYR HE1 H 1 6.0262 .02 . 1 . . . . . . . . 4234 1 119 . 1 1 22 22 TYR HE2 H 1 6.0262 .02 . 1 . . . . . . . . 4234 1 120 . 1 1 23 23 ALA H H 1 8.0231 .02 . 1 . . . . . . . . 4234 1 121 . 1 1 23 23 ALA HA H 1 4.0236 .02 . 1 . . . . . . . . 4234 1 122 . 1 1 23 23 ALA HB1 H 1 1.0216 .02 . 1 . . . . . . . . 4234 1 123 . 1 1 23 23 ALA HB2 H 1 1.0216 .02 . 1 . . . . . . . . 4234 1 124 . 1 1 23 23 ALA HB3 H 1 1.0216 .02 . 1 . . . . . . . . 4234 1 125 . 1 1 24 24 TRP H H 1 7.0295 .02 . 1 . . . . . . . . 4234 1 126 . 1 1 24 24 TRP HA H 1 4.0250 .02 . 1 . . . . . . . . 4234 1 127 . 1 1 24 24 TRP HB2 H 1 3.0222 .02 . 2 . . . . . . . . 4234 1 128 . 1 1 24 24 TRP HB3 H 1 3.0222 .02 . 2 . . . . . . . . 4234 1 129 . 1 1 24 24 TRP HD1 H 1 7.0231 .02 . 1 . . . . . . . . 4234 1 130 . 1 1 24 24 TRP HE1 H 1 10.0218 .02 . 1 . . . . . . . . 4234 1 131 . 1 1 24 24 TRP HE3 H 1 7.0263 .02 . 1 . . . . . . . . 4234 1 132 . 1 1 24 24 TRP HZ2 H 1 7.0254 .02 . 1 . . . . . . . . 4234 1 133 . 1 1 24 24 TRP HZ3 H 1 7.0220 .02 . 1 . . . . . . . . 4234 1 134 . 1 1 24 24 TRP HH2 H 1 7.0227 .02 . 1 . . . . . . . . 4234 1 135 . 1 1 25 25 TYR H H 1 7.0240 .02 . 1 . . . . . . . . 4234 1 136 . 1 1 25 25 TYR HA H 1 4.0215 .02 . 1 . . . . . . . . 4234 1 137 . 1 1 25 25 TYR HB2 H 1 2.0248 .02 . 2 . . . . . . . . 4234 1 138 . 1 1 25 25 TYR HB3 H 1 2.0282 .02 . 2 . . . . . . . . 4234 1 139 . 1 1 25 25 TYR HD1 H 1 6.0269 .02 . 3 . . . . . . . . 4234 1 140 . 1 1 25 25 TYR HD2 H 1 6.0269 .02 . 3 . . . . . . . . 4234 1 141 . 1 1 25 25 TYR HE1 H 1 6.0273 .02 . 3 . . . . . . . . 4234 1 142 . 1 1 25 25 TYR HE2 H 1 6.0273 .02 . 3 . . . . . . . . 4234 1 143 . 1 1 26 26 ASN H H 1 7.0259 .02 . 1 . . . . . . . . 4234 1 144 . 1 1 26 26 ASN HA H 1 4.0251 .02 . 1 . . . . . . . . 4234 1 145 . 1 1 26 26 ASN HB2 H 1 2.0274 .02 . 2 . . . . . . . . 4234 1 146 . 1 1 26 26 ASN HB3 H 1 2.0274 .02 . 2 . . . . . . . . 4234 1 147 . 1 1 26 26 ASN HD21 H 1 6.0271 .02 . 2 . . . . . . . . 4234 1 148 . 1 1 26 26 ASN HD22 H 1 7.0231 .02 . 2 . . . . . . . . 4234 1 149 . 1 1 27 27 GLU H H 1 8.0210 .02 . 1 . . . . . . . . 4234 1 150 . 1 1 27 27 GLU HA H 1 4.0232 .02 . 1 . . . . . . . . 4234 1 151 . 1 1 27 27 GLU HB2 H 1 2.0205 .02 . 2 . . . . . . . . 4234 1 152 . 1 1 27 27 GLU HB3 H 1 2.0226 .02 . 2 . . . . . . . . 4234 1 153 . 1 1 27 27 GLU HG2 H 1 2.0244 .02 . 2 . . . . . . . . 4234 1 154 . 1 1 27 27 GLU HG3 H 1 2.0244 .02 . 2 . . . . . . . . 4234 1 155 . 1 1 28 28 GLN H H 1 7.0295 .02 . 1 . . . . . . . . 4234 1 156 . 1 1 28 28 GLN HA H 1 4.0256 .02 . 1 . . . . . . . . 4234 1 157 . 1 1 28 28 GLN HB2 H 1 1.0298 .02 . 2 . . . . . . . . 4234 1 158 . 1 1 28 28 GLN HB3 H 1 1.0298 .02 . 2 . . . . . . . . 4234 1 159 . 1 1 28 28 GLN HG2 H 1 2.0226 .02 . 2 . . . . . . . . 4234 1 160 . 1 1 28 28 GLN HG3 H 1 2.0230 .02 . 2 . . . . . . . . 4234 1 161 . 1 1 28 28 GLN HE21 H 1 6.0260 .02 . 2 . . . . . . . . 4234 1 162 . 1 1 28 28 GLN HE22 H 1 7.0225 .02 . 2 . . . . . . . . 4234 1 163 . 1 1 29 29 GLY H H 1 8.0246 .02 . 1 . . . . . . . . 4234 1 164 . 1 1 29 29 GLY HA2 H 1 3.0213 .02 . 2 . . . . . . . . 4234 1 165 . 1 1 29 29 GLY HA3 H 1 4.0221 .02 . 2 . . . . . . . . 4234 1 166 . 1 1 30 30 SER H H 1 8.0222 .02 . 1 . . . . . . . . 4234 1 167 . 1 1 30 30 SER HA H 1 5.0214 .02 . 1 . . . . . . . . 4234 1 168 . 1 1 30 30 SER HB2 H 1 3.0241 .02 . 2 . . . . . . . . 4234 1 169 . 1 1 30 30 SER HB3 H 1 3.0268 .02 . 2 . . . . . . . . 4234 1 170 . 1 1 31 31 CYS H H 1 8.0216 .02 . 1 . . . . . . . . 4234 1 171 . 1 1 31 31 CYS HA H 1 5.0201 .02 . 1 . . . . . . . . 4234 1 172 . 1 1 31 31 CYS HB2 H 1 2.0282 .02 . 2 . . . . . . . . 4234 1 173 . 1 1 31 31 CYS HB3 H 1 2.0296 .02 . 2 . . . . . . . . 4234 1 174 . 1 1 32 32 GLN H H 1 9.0231 .02 . 1 . . . . . . . . 4234 1 175 . 1 1 32 32 GLN HA H 1 4.0279 .02 . 1 . . . . . . . . 4234 1 176 . 1 1 32 32 GLN HB2 H 1 1.0267 .02 . 2 . . . . . . . . 4234 1 177 . 1 1 32 32 GLN HB3 H 1 2.0231 .02 . 2 . . . . . . . . 4234 1 178 . 1 1 32 32 GLN HG2 H 1 2.0231 .02 . 2 . . . . . . . . 4234 1 179 . 1 1 32 32 GLN HG3 H 1 2.0231 .02 . 2 . . . . . . . . 4234 1 180 . 1 1 32 32 GLN HE21 H 1 6.0254 .02 . 2 . . . . . . . . 4234 1 181 . 1 1 32 32 GLN HE22 H 1 7.0213 .02 . 2 . . . . . . . . 4234 1 182 . 1 1 33 33 SER H H 1 8.0274 .02 . 1 . . . . . . . . 4234 1 183 . 1 1 33 33 SER HA H 1 4.0265 .02 . 1 . . . . . . . . 4234 1 184 . 1 1 33 33 SER HB2 H 1 3.0282 .02 . 2 . . . . . . . . 4234 1 185 . 1 1 33 33 SER HB3 H 1 3.0282 .02 . 2 . . . . . . . . 4234 1 186 . 1 1 34 34 THR H H 1 8.0224 .02 . 1 . . . . . . . . 4234 1 187 . 1 1 34 34 THR HA H 1 4.0264 .02 . 1 . . . . . . . . 4234 1 188 . 1 1 34 34 THR HB H 1 4.0230 .02 . 1 . . . . . . . . 4234 1 189 . 1 1 34 34 THR HG21 H 1 1.0214 .02 . 1 . . . . . . . . 4234 1 190 . 1 1 34 34 THR HG22 H 1 1.0214 .02 . 1 . . . . . . . . 4234 1 191 . 1 1 34 34 THR HG23 H 1 1.0214 .02 . 1 . . . . . . . . 4234 1 192 . 1 1 35 35 ILE H H 1 8.0223 .02 . 1 . . . . . . . . 4234 1 193 . 1 1 35 35 ILE HA H 1 4.0218 .02 . 1 . . . . . . . . 4234 1 194 . 1 1 35 35 ILE HB H 1 1.0291 .02 . 1 . . . . . . . . 4234 1 195 . 1 1 35 35 ILE HG12 H 1 1.0224 .02 . 2 . . . . . . . . 4234 1 196 . 1 1 35 35 ILE HG13 H 1 1.0247 .02 . 2 . . . . . . . . 4234 1 197 . 1 1 35 35 ILE HG21 H 1 0.0294 .02 . 1 . . . . . . . . 4234 1 198 . 1 1 35 35 ILE HG22 H 1 0.0294 .02 . 1 . . . . . . . . 4234 1 199 . 1 1 35 35 ILE HG23 H 1 0.0294 .02 . 1 . . . . . . . . 4234 1 200 . 1 1 35 35 ILE HD11 H 1 0.0287 .02 . 1 . . . . . . . . 4234 1 201 . 1 1 35 35 ILE HD12 H 1 0.0287 .02 . 1 . . . . . . . . 4234 1 202 . 1 1 35 35 ILE HD13 H 1 0.0287 .02 . 1 . . . . . . . . 4234 1 203 . 1 1 36 36 SER H H 1 8.0207 .02 . 1 . . . . . . . . 4234 1 204 . 1 1 36 36 SER HA H 1 4.0215 .02 . 1 . . . . . . . . 4234 1 205 . 1 1 36 36 SER HB2 H 1 3.0274 .02 . 2 . . . . . . . . 4234 1 206 . 1 1 36 36 SER HB3 H 1 3.0281 .02 . 2 . . . . . . . . 4234 1 207 . 1 1 37 37 ALA H H 1 7.0299 .02 . 1 . . . . . . . . 4234 1 208 . 1 1 37 37 ALA HA H 1 4.0225 .02 . 1 . . . . . . . . 4234 1 209 . 1 1 37 37 ALA HB1 H 1 1.0234 .02 . 1 . . . . . . . . 4234 1 210 . 1 1 37 37 ALA HB2 H 1 1.0234 .02 . 1 . . . . . . . . 4234 1 211 . 1 1 37 37 ALA HB3 H 1 1.0234 .02 . 1 . . . . . . . . 4234 1 212 . 1 1 38 38 LEU H H 1 7.0276 .02 . 1 . . . . . . . . 4234 1 213 . 1 1 38 38 LEU HA H 1 4.0220 .02 . 1 . . . . . . . . 4234 1 214 . 1 1 38 38 LEU HB2 H 1 1.0239 .02 . 2 . . . . . . . . 4234 1 215 . 1 1 38 38 LEU HB3 H 1 1.0248 .02 . 2 . . . . . . . . 4234 1 216 . 1 1 38 38 LEU HG H 1 1.0248 .02 . 1 . . . . . . . . 4234 1 217 . 1 1 38 38 LEU HD11 H 1 0.0277 .02 . 2 . . . . . . . . 4234 1 218 . 1 1 38 38 LEU HD12 H 1 0.0277 .02 . 2 . . . . . . . . 4234 1 219 . 1 1 38 38 LEU HD13 H 1 0.0277 .02 . 2 . . . . . . . . 4234 1 220 . 1 1 38 38 LEU HD21 H 1 0.0285 .02 . 2 . . . . . . . . 4234 1 221 . 1 1 38 38 LEU HD22 H 1 0.0285 .02 . 2 . . . . . . . . 4234 1 222 . 1 1 38 38 LEU HD23 H 1 0.0285 .02 . 2 . . . . . . . . 4234 1 223 . 1 1 39 39 TRP H H 1 7.0267 .02 . 1 . . . . . . . . 4234 1 224 . 1 1 39 39 TRP HA H 1 4.0266 .02 . 1 . . . . . . . . 4234 1 225 . 1 1 39 39 TRP HB2 H 1 3.0226 .02 . 2 . . . . . . . . 4234 1 226 . 1 1 39 39 TRP HB3 H 1 3.0232 .02 . 2 . . . . . . . . 4234 1 227 . 1 1 39 39 TRP HD1 H 1 7.0224 .02 . 1 . . . . . . . . 4234 1 228 . 1 1 39 39 TRP HE1 H 1 10.0206 .02 . 1 . . . . . . . . 4234 1 229 . 1 1 39 39 TRP HE3 H 1 7.0261 .02 . 1 . . . . . . . . 4234 1 230 . 1 1 39 39 TRP HZ2 H 1 7.0249 .02 . 1 . . . . . . . . 4234 1 231 . 1 1 39 39 TRP HZ3 H 1 7.0216 .02 . 1 . . . . . . . . 4234 1 232 . 1 1 39 39 TRP HH2 H 1 7.0224 .02 . 1 . . . . . . . . 4234 1 233 . 1 1 40 40 LYS H H 1 7.0258 .02 . 1 . . . . . . . . 4234 1 234 . 1 1 40 40 LYS HA H 1 4.0221 .02 . 1 . . . . . . . . 4234 1 235 . 1 1 40 40 LYS HB2 H 1 1.0257 .02 . 2 . . . . . . . . 4234 1 236 . 1 1 40 40 LYS HB3 H 1 1.0269 .02 . 2 . . . . . . . . 4234 1 237 . 1 1 40 40 LYS HG2 H 1 1.0221 .02 . 2 . . . . . . . . 4234 1 238 . 1 1 40 40 LYS HG3 H 1 1.0221 .02 . 2 . . . . . . . . 4234 1 239 . 1 1 40 40 LYS HD2 H 1 1.0257 .02 . 2 . . . . . . . . 4234 1 240 . 1 1 40 40 LYS HD3 H 1 1.0257 .02 . 2 . . . . . . . . 4234 1 241 . 1 1 40 40 LYS HE2 H 1 2.0294 .02 . 2 . . . . . . . . 4234 1 242 . 1 1 40 40 LYS HE3 H 1 2.0294 .02 . 2 . . . . . . . . 4234 1 243 . 1 1 40 40 LYS HZ1 H 1 7.0248 .02 . 1 . . . . . . . . 4234 1 244 . 1 1 40 40 LYS HZ2 H 1 7.0248 .02 . 1 . . . . . . . . 4234 1 245 . 1 1 40 40 LYS HZ3 H 1 7.0248 .02 . 1 . . . . . . . . 4234 1 246 . 1 1 41 41 LYS H H 1 8.0201 .02 . 1 . . . . . . . . 4234 1 247 . 1 1 41 41 LYS HA H 1 4.0231 .02 . 1 . . . . . . . . 4234 1 248 . 1 1 41 41 LYS HB2 H 1 1.0270 .02 . 2 . . . . . . . . 4234 1 249 . 1 1 41 41 LYS HB3 H 1 1.0284 .02 . 2 . . . . . . . . 4234 1 250 . 1 1 41 41 LYS HG2 H 1 1.0243 .02 . 2 . . . . . . . . 4234 1 251 . 1 1 41 41 LYS HG3 H 1 1.0243 .02 . 2 . . . . . . . . 4234 1 252 . 1 1 41 41 LYS HD2 H 1 1.0270 .02 . 2 . . . . . . . . 4234 1 253 . 1 1 41 41 LYS HD3 H 1 1.0270 .02 . 2 . . . . . . . . 4234 1 254 . 1 1 41 41 LYS HE2 H 1 3.0201 .02 . 2 . . . . . . . . 4234 1 255 . 1 1 41 41 LYS HE3 H 1 3.0201 .02 . 2 . . . . . . . . 4234 1 256 . 1 1 41 41 LYS HZ1 H 1 7.0246 .02 . 1 . . . . . . . . 4234 1 257 . 1 1 41 41 LYS HZ2 H 1 7.0246 .02 . 1 . . . . . . . . 4234 1 258 . 1 1 41 41 LYS HZ3 H 1 7.0246 .02 . 1 . . . . . . . . 4234 1 259 . 1 1 42 42 CYS H H 1 8.0201 .02 . 1 . . . . . . . . 4234 1 260 . 1 1 42 42 CYS HA H 1 4.0254 .02 . 1 . . . . . . . . 4234 1 261 . 1 1 42 42 CYS HB2 H 1 2.0290 .02 . 2 . . . . . . . . 4234 1 262 . 1 1 42 42 CYS HB3 H 1 3.0229 .02 . 2 . . . . . . . . 4234 1 stop_ save_