data_4233 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4233 _Entry.Title ; 1H Chemical Shift Assignments for Omega-Atracotoxin-Hv1a ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 1998-09-28 _Entry.Accession_date 1998-09-28 _Entry.Last_release_date . _Entry.Original_release_date . _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. . 4233 2 Sean O'Donoghue . I. . 4233 3 Michael Nilges . . . 4233 4 Glenn King . F. . 4233 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 4233 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 226 4233 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 . . 2003-02-27 . update BMRB 'add relation loop' 4233 2 . . 2001-01-18 . update BMRB "change molecular name to 'Omega-Atracotoxin-Hv1a'" 4233 3 . . 1998-12-21 . original author 'original release' 4233 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 5702 'H, C and N chemical shifts by a different group' 4233 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4233 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation ; Fletcher, J. I., Smith, R., O'Donoghue, S. I., Nilges, M., Connor, M., Howden, M. E. H., Christie, M. J., and King, G. F., "The Structure of a Novel Insecticidal Neurotoxin, Omega-Atracotoxin-Hv1, from the Venom of an Australian Funnel Web Spider," Nature Struct. Biol. 4, 559-566 (1997). ; _Citation.Title ; The Structure of a Novel Insecticidal Neurotoxin, Omega-Atracotoxin-Hv1a, from the Venom of an Australian Funnel Web Spider ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nature Struct. Biol.' _Citation.Journal_name_full 'Nature Structure Biology' _Citation.Journal_volume 4 _Citation.Journal_issue 7 _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 559 _Citation.Page_last 566 _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. . 4233 1 2 Ross Smith . . . 4233 1 3 Sean O'Donoghue . I. . 4233 1 4 Michael Nilges . . . 4233 1 5 Mark Connor . . . 4233 1 6 Merlin Howden . E.H. . 4233 1 7 MacDonald Christie . J. . 4233 1 8 Glenn King . F. . 4233 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID atracotoxin 4233 1 actx 4233 1 insecticide 4233 1 'Hadronyche versuta' 4233 1 'funnel web' 4233 1 'ion channels' 4233 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_actx _Assembly.Sf_category assembly _Assembly.Sf_framecode system_actx _Assembly.Entry_ID 4233 _Assembly.ID 1 _Assembly.Name omega-atracotoxin-Hv1a _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 4233 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 actx 1 $actx . . . native . . . . . 4233 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 1axh . . . . . . 4233 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID omega-atracotoxin-Hv1a system 4233 1 actx abbreviation 4233 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'inhibitor of insect voltage-gated calcium channels' 4233 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_actx _Entity.Sf_category entity _Entity.Sf_framecode actx _Entity.Entry_ID 4233 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name omega-atracotoxin-Hv1a _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 ; SPTCIPSGQPCPYNENCCSQ SCTFKENENGNTVKRCD ; _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 37 _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 1AXH . "Atracotoxin-Hvi From Hadronyche Versuta (Australian Funnel- Web Spider, Nmr, 20 Structures" . . . . . 100.00 37 100.00 100.00 1.58e-16 . . . . 4233 1 2 no PDB 1HVW . "Hairpinless Mutant Of Omega-Atracotoxin-Hv1a" . . . . . 54.05 25 100.00 100.00 8.25e-04 . . . . 4233 1 3 no EMBL CAI79354 . "omega atracotoxin [synthetic construct]" . . . . . 100.00 38 100.00 100.00 1.31e-16 . . . . 4233 1 4 no GB ABP63656 . "omega-atracotoxin-Ar1d [Atrax robustus]" . . . . . 100.00 78 100.00 100.00 9.97e-18 . . . . 4233 1 5 no GB ABP63658 . "omega-atracotoxin-Ar1f [Atrax robustus]" . . . . . 100.00 78 97.30 97.30 5.16e-17 . . . . 4233 1 6 no GB AFN61295 . "omega-Hv1a/GNA FP5 insecticidal fusion protein, partial [synthetic construct]" . . . . . 100.00 149 100.00 100.00 3.83e-17 . . . . 4233 1 7 no SP A5A3H3 . "RecName: Full=Omega-hexatoxin-Ar1d; Short=Omega-HXTX-Ar1d; AltName: Full=Omega-atracotoxin-Ar1d; Short=Omega-ACTX-Ar1d; Flags: " . . . . . 100.00 78 100.00 100.00 9.97e-18 . . . . 4233 1 8 no SP A5A3H5 . "RecName: Full=Omega-hexatoxin-Ar1f; Short=Omega-HXTX-Ar1f; AltName: Full=Omega-atracotoxin-Ar1f; Short=Omega-ACTX-Ar1f; Flags: " . . . . . 100.00 78 97.30 97.30 5.16e-17 . . . . 4233 1 9 no SP P56207 . "RecName: Full=Omega-hexatoxin-Hv1a; Short=Omega-HXTX-Hv1a; AltName: Full=Omega-atracotoxin-Hv1a; Short=AcTx-Hv1; Short=Omega-Ac" . . . . . 100.00 37 100.00 100.00 1.58e-16 . . . . 4233 1 10 no SP P81596 . "RecName: Full=Omega-hexatoxin-Hv1c; Short=Omega-HXTX-Hv1c; AltName: Full=Omega-atracotoxin-Hv1c; Short=Omega-AcTx-Hv1c" . . . . . 100.00 37 97.30 97.30 1.20e-15 . . . . 4233 1 11 no SP P81598 . "RecName: Full=Omega-hexatoxin-Hv1e; Short=Omega-HXTX-Hv1e; AltName: Full=Omega-atracotoxin-Hv1e; Short=Omega-AcTx-Hv1e" . . . . . 100.00 37 97.30 100.00 4.05e-16 . . . . 4233 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID omega-atracotoxin-Hv1a common 4233 1 actx abbreviation 4233 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 . SER . 4233 1 2 . PRO . 4233 1 3 . THR . 4233 1 4 . CYS . 4233 1 5 . ILE . 4233 1 6 . PRO . 4233 1 7 . SER . 4233 1 8 . GLY . 4233 1 9 . GLN . 4233 1 10 . PRO . 4233 1 11 . CYS . 4233 1 12 . PRO . 4233 1 13 . TYR . 4233 1 14 . ASN . 4233 1 15 . GLU . 4233 1 16 . ASN . 4233 1 17 . CYS . 4233 1 18 . CYS . 4233 1 19 . SER . 4233 1 20 . GLN . 4233 1 21 . SER . 4233 1 22 . CYS . 4233 1 23 . THR . 4233 1 24 . PHE . 4233 1 25 . LYS . 4233 1 26 . GLU . 4233 1 27 . ASN . 4233 1 28 . GLU . 4233 1 29 . ASN . 4233 1 30 . GLY . 4233 1 31 . ASN . 4233 1 32 . THR . 4233 1 33 . VAL . 4233 1 34 . LYS . 4233 1 35 . ARG . 4233 1 36 . CYS . 4233 1 37 . ASP . 4233 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 . SER 1 1 4233 1 . PRO 2 2 4233 1 . THR 3 3 4233 1 . CYS 4 4 4233 1 . ILE 5 5 4233 1 . PRO 6 6 4233 1 . SER 7 7 4233 1 . GLY 8 8 4233 1 . GLN 9 9 4233 1 . PRO 10 10 4233 1 . CYS 11 11 4233 1 . PRO 12 12 4233 1 . TYR 13 13 4233 1 . ASN 14 14 4233 1 . GLU 15 15 4233 1 . ASN 16 16 4233 1 . CYS 17 17 4233 1 . CYS 18 18 4233 1 . SER 19 19 4233 1 . GLN 20 20 4233 1 . SER 21 21 4233 1 . CYS 22 22 4233 1 . THR 23 23 4233 1 . PHE 24 24 4233 1 . LYS 25 25 4233 1 . GLU 26 26 4233 1 . ASN 27 27 4233 1 . GLU 28 28 4233 1 . ASN 29 29 4233 1 . GLY 30 30 4233 1 . ASN 31 31 4233 1 . THR 32 32 4233 1 . VAL 33 33 4233 1 . LYS 34 34 4233 1 . ARG 35 35 4233 1 . CYS 36 36 4233 1 . ASP 37 37 4233 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 4233 _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 $actx . 6904 . . 'Hadronyche versuta' 'Blue Mountains funnel web spider' . . eucaryota metazoa Hadronyche versuta . . . . . . . . . . . . . venom . . . . . . . 4233 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 4233 _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 $actx . 'chemically synthesized' . . . . . . . . . . . . . . . . . . . . . . . . . . 'fully biologically active' . . 4233 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Sample.Sf_category sample _Sample.Sf_framecode sample_one _Sample.Entry_ID 4233 _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 omega-atracotoxin-Hv1a . . . 1 $actx . . 3 . . mM . . . . 4233 1 2 H2O . . . . . . . 95 . . % . . . . 4233 1 3 D2O . . . . . . . 5 . . % . . . . 4233 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 4233 _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 2.9 . n/a 4233 1 temperature 298 . K 4233 1 stop_ save_ ############################ # Computer software used # ############################ save_software_one _Software.Sf_category software _Software.Sf_framecode software_one _Software.Entry_ID 4233 _Software.ID 1 _Software.Name UXNMR _Software.Version . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Spectra processing' 4233 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 4233 _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 4233 _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 . . . 4233 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 4233 _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 . . . . . . . . . . . . . . . . . . . . . . . . . . 4233 1 2 '1H NOESY' . . . . . . . . . . . 1 $sample_one . . . . . . . . . . . . . . . . . . . . . . . . . . 4233 1 3 DQF-COSY . . . . . . . . . . . 1 $sample_one . . . . . . . . . . . . . . . . . . . . . . . . . . 4233 1 4 ECOSY . . . . . . . . . . . 1 $sample_one . . . . . . . . . . . . . . . . . . . . . . . . . . 4233 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 4233 _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 4233 _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 4233 _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 4233 _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 4233 _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 . . . . . . . . . 4233 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 4233 _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 . 4233 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 SER HA H 1 4.0206 .02 . 1 . . . . . . . . 4233 1 2 . 1 1 1 1 SER HB2 H 1 3.0297 .02 . 2 . . . . . . . . 4233 1 3 . 1 1 1 1 SER HB3 H 1 4.0247 .02 . 2 . . . . . . . . 4233 1 4 . 1 1 2 2 PRO HA H 1 4.0265 .02 . 1 . . . . . . . . 4233 1 5 . 1 1 2 2 PRO HB2 H 1 2.0203 .02 . 2 . . . . . . . . 4233 1 6 . 1 1 2 2 PRO HB3 H 1 2.0241 .02 . 2 . . . . . . . . 4233 1 7 . 1 1 3 3 THR H H 1 8.0251 .02 . 1 . . . . . . . . 4233 1 8 . 1 1 3 3 THR HA H 1 4.0242 .02 . 1 . . . . . . . . 4233 1 9 . 1 1 3 3 THR HB H 1 4.0227 .02 . 1 . . . . . . . . 4233 1 10 . 1 1 3 3 THR HG21 H 1 1.0229 .02 . 1 . . . . . . . . 4233 1 11 . 1 1 3 3 THR HG22 H 1 1.0229 .02 . 1 . . . . . . . . 4233 1 12 . 1 1 3 3 THR HG23 H 1 1.0229 .02 . 1 . . . . . . . . 4233 1 13 . 1 1 4 4 CYS H H 1 8.0213 .02 . 1 . . . . . . . . 4233 1 14 . 1 1 4 4 CYS HA H 1 4.0288 .02 . 1 . . . . . . . . 4233 1 15 . 1 1 4 4 CYS HB2 H 1 3.0200 .02 . 2 . . . . . . . . 4233 1 16 . 1 1 4 4 CYS HB3 H 1 3.0221 .02 . 2 . . . . . . . . 4233 1 17 . 1 1 5 5 ILE H H 1 9.0219 .02 . 1 . . . . . . . . 4233 1 18 . 1 1 5 5 ILE HA H 1 4.0243 .02 . 1 . . . . . . . . 4233 1 19 . 1 1 5 5 ILE HB H 1 1.0290 .02 . 1 . . . . . . . . 4233 1 20 . 1 1 5 5 ILE HG12 H 1 1.0278 .02 . 2 . . . . . . . . 4233 1 21 . 1 1 5 5 ILE HG13 H 1 1.0278 .02 . 2 . . . . . . . . 4233 1 22 . 1 1 5 5 ILE HG21 H 1 1.0215 .02 . 1 . . . . . . . . 4233 1 23 . 1 1 5 5 ILE HG22 H 1 1.0215 .02 . 1 . . . . . . . . 4233 1 24 . 1 1 5 5 ILE HG23 H 1 1.0215 .02 . 1 . . . . . . . . 4233 1 25 . 1 1 5 5 ILE HD11 H 1 0.0299 .02 . 1 . . . . . . . . 4233 1 26 . 1 1 5 5 ILE HD12 H 1 0.0299 .02 . 1 . . . . . . . . 4233 1 27 . 1 1 5 5 ILE HD13 H 1 0.0299 .02 . 1 . . . . . . . . 4233 1 28 . 1 1 6 6 PRO HA H 1 4.0251 .02 . 1 . . . . . . . . 4233 1 29 . 1 1 6 6 PRO HB2 H 1 2.0243 .02 . 2 . . . . . . . . 4233 1 30 . 1 1 6 6 PRO HB3 H 1 2.0243 .02 . 2 . . . . . . . . 4233 1 31 . 1 1 6 6 PRO HG2 H 1 1.0297 .02 . 2 . . . . . . . . 4233 1 32 . 1 1 6 6 PRO HG3 H 1 2.0205 .02 . 2 . . . . . . . . 4233 1 33 . 1 1 6 6 PRO HD2 H 1 3.0267 .02 . 2 . . . . . . . . 4233 1 34 . 1 1 6 6 PRO HD3 H 1 4.0225 .02 . 2 . . . . . . . . 4233 1 35 . 1 1 7 7 SER H H 1 8.0246 .02 . 1 . . . . . . . . 4233 1 36 . 1 1 7 7 SER HA H 1 3.0248 .02 . 1 . . . . . . . . 4233 1 37 . 1 1 7 7 SER HB2 H 1 3.0268 .02 . 2 . . . . . . . . 4233 1 38 . 1 1 7 7 SER HB3 H 1 3.0268 .02 . 2 . . . . . . . . 4233 1 39 . 1 1 8 8 GLY H H 1 9.0247 .02 . 1 . . . . . . . . 4233 1 40 . 1 1 8 8 GLY HA2 H 1 3.0267 .02 . 2 . . . . . . . . 4233 1 41 . 1 1 8 8 GLY HA3 H 1 4.0241 .02 . 2 . . . . . . . . 4233 1 42 . 1 1 9 9 GLN H H 1 7.0241 .02 . 1 . . . . . . . . 4233 1 43 . 1 1 9 9 GLN HA H 1 4.0278 .02 . 1 . . . . . . . . 4233 1 44 . 1 1 9 9 GLN HB2 H 1 2.0201 .02 . 2 . . . . . . . . 4233 1 45 . 1 1 9 9 GLN HB3 H 1 2.0216 .02 . 2 . . . . . . . . 4233 1 46 . 1 1 9 9 GLN HG2 H 1 2.0224 .02 . 2 . . . . . . . . 4233 1 47 . 1 1 9 9 GLN HG3 H 1 2.0236 .02 . 2 . . . . . . . . 4233 1 48 . 1 1 9 9 GLN HE21 H 1 6.0295 .02 . 2 . . . . . . . . 4233 1 49 . 1 1 9 9 GLN HE22 H 1 7.0268 .02 . 2 . . . . . . . . 4233 1 50 . 1 1 10 10 PRO HA H 1 5.0201 .02 . 1 . . . . . . . . 4233 1 51 . 1 1 10 10 PRO HB2 H 1 1.0283 .02 . 2 . . . . . . . . 4233 1 52 . 1 1 10 10 PRO HB3 H 1 2.0236 .02 . 2 . . . . . . . . 4233 1 53 . 1 1 10 10 PRO HG2 H 1 1.0283 .02 . 2 . . . . . . . . 4233 1 54 . 1 1 10 10 PRO HG3 H 1 2.0217 .02 . 2 . . . . . . . . 4233 1 55 . 1 1 10 10 PRO HD2 H 1 3.0267 .02 . 2 . . . . . . . . 4233 1 56 . 1 1 10 10 PRO HD3 H 1 3.0286 .02 . 2 . . . . . . . . 4233 1 57 . 1 1 11 11 CYS H H 1 7.0277 .02 . 1 . . . . . . . . 4233 1 58 . 1 1 11 11 CYS HA H 1 5.0210 .02 . 1 . . . . . . . . 4233 1 59 . 1 1 11 11 CYS HB2 H 1 2.0271 .02 . 2 . . . . . . . . 4233 1 60 . 1 1 11 11 CYS HB3 H 1 3.0239 .02 . 2 . . . . . . . . 4233 1 61 . 1 1 12 12 PRO HA H 1 4.0244 .02 . 1 . . . . . . . . 4233 1 62 . 1 1 12 12 PRO HB2 H 1 1.0257 .02 . 2 . . . . . . . . 4233 1 63 . 1 1 12 12 PRO HB3 H 1 2.0201 .02 . 2 . . . . . . . . 4233 1 64 . 1 1 12 12 PRO HG2 H 1 1.0286 .02 . 2 . . . . . . . . 4233 1 65 . 1 1 12 12 PRO HG3 H 1 1.0286 .02 . 2 . . . . . . . . 4233 1 66 . 1 1 12 12 PRO HD2 H 1 3.0244 .02 . 2 . . . . . . . . 4233 1 67 . 1 1 12 12 PRO HD3 H 1 3.0272 .02 . 2 . . . . . . . . 4233 1 68 . 1 1 13 13 TYR H H 1 8.0261 .02 . 1 . . . . . . . . 4233 1 69 . 1 1 13 13 TYR HA H 1 4.0276 .02 . 1 . . . . . . . . 4233 1 70 . 1 1 13 13 TYR HB2 H 1 2.0296 .02 . 2 . . . . . . . . 4233 1 71 . 1 1 13 13 TYR HB3 H 1 3.0244 .02 . 2 . . . . . . . . 4233 1 72 . 1 1 13 13 TYR HD1 H 1 7.0216 .02 . 3 . . . . . . . . 4233 1 73 . 1 1 13 13 TYR HD2 H 1 7.0216 .02 . 3 . . . . . . . . 4233 1 74 . 1 1 13 13 TYR HE1 H 1 6.0281 .02 . 3 . . . . . . . . 4233 1 75 . 1 1 13 13 TYR HE2 H 1 6.0281 .02 . 3 . . . . . . . . 4233 1 76 . 1 1 14 14 ASN H H 1 8.0279 .02 . 1 . . . . . . . . 4233 1 77 . 1 1 14 14 ASN HA H 1 4.0212 .02 . 1 . . . . . . . . 4233 1 78 . 1 1 14 14 ASN HB2 H 1 2.0278 .02 . 2 . . . . . . . . 4233 1 79 . 1 1 14 14 ASN HB3 H 1 2.0291 .02 . 2 . . . . . . . . 4233 1 80 . 1 1 14 14 ASN HD21 H 1 6.0293 .02 . 2 . . . . . . . . 4233 1 81 . 1 1 14 14 ASN HD22 H 1 7.0279 .02 . 2 . . . . . . . . 4233 1 82 . 1 1 15 15 GLU H H 1 8.0285 .02 . 1 . . . . . . . . 4233 1 83 . 1 1 15 15 GLU HA H 1 4.0222 .02 . 1 . . . . . . . . 4233 1 84 . 1 1 15 15 GLU HB2 H 1 2.1100 .02 . 2 . . . . . . . . 4233 1 85 . 1 1 15 15 GLU HB3 H 1 2.1100 .02 . 2 . . . . . . . . 4233 1 86 . 1 1 15 15 GLU HG2 H 1 2.0243 .02 . 2 . . . . . . . . 4233 1 87 . 1 1 15 15 GLU HG3 H 1 2.0251 .02 . 2 . . . . . . . . 4233 1 88 . 1 1 16 16 ASN H H 1 7.0262 .02 . 1 . . . . . . . . 4233 1 89 . 1 1 16 16 ASN HA H 1 4.0275 .02 . 1 . . . . . . . . 4233 1 90 . 1 1 16 16 ASN HB2 H 1 2.0248 .02 . 2 . . . . . . . . 4233 1 91 . 1 1 16 16 ASN HB3 H 1 3.0208 .02 . 2 . . . . . . . . 4233 1 92 . 1 1 16 16 ASN HD21 H 1 6.0292 .02 . 2 . . . . . . . . 4233 1 93 . 1 1 16 16 ASN HD22 H 1 7.0254 .02 . 2 . . . . . . . . 4233 1 94 . 1 1 17 17 CYS H H 1 7.0298 .02 . 1 . . . . . . . . 4233 1 95 . 1 1 17 17 CYS HA H 1 5.0205 .02 . 1 . . . . . . . . 4233 1 96 . 1 1 17 17 CYS HB2 H 1 2.0271 .02 . 2 . . . . . . . . 4233 1 97 . 1 1 17 17 CYS HB3 H 1 3.0241 .02 . 2 . . . . . . . . 4233 1 98 . 1 1 18 18 CYS H H 1 9.0275 .02 . 1 . . . . . . . . 4233 1 99 . 1 1 18 18 CYS HA H 1 4.0249 .02 . 1 . . . . . . . . 4233 1 100 . 1 1 18 18 CYS HB2 H 1 2.0298 .02 . 2 . . . . . . . . 4233 1 101 . 1 1 18 18 CYS HB3 H 1 3.0227 .02 . 2 . . . . . . . . 4233 1 102 . 1 1 19 19 SER H H 1 9.0221 .02 . 1 . . . . . . . . 4233 1 103 . 1 1 19 19 SER HA H 1 4.0220 .02 . 1 . . . . . . . . 4233 1 104 . 1 1 19 19 SER HB2 H 1 3.0278 .02 . 2 . . . . . . . . 4233 1 105 . 1 1 19 19 SER HB3 H 1 4.0201 .02 . 2 . . . . . . . . 4233 1 106 . 1 1 20 20 GLN H H 1 7.0274 .02 . 1 . . . . . . . . 4233 1 107 . 1 1 20 20 GLN HA H 1 4.0204 .02 . 1 . . . . . . . . 4233 1 108 . 1 1 20 20 GLN HB2 H 1 2.0232 .02 . 2 . . . . . . . . 4233 1 109 . 1 1 20 20 GLN HB3 H 1 2.0232 .02 . 2 . . . . . . . . 4233 1 110 . 1 1 20 20 GLN HG2 H 1 2.0221 .02 . 2 . . . . . . . . 4233 1 111 . 1 1 20 20 GLN HG3 H 1 2.0232 .02 . 2 . . . . . . . . 4233 1 112 . 1 1 20 20 GLN HE21 H 1 6.0277 .02 . 2 . . . . . . . . 4233 1 113 . 1 1 20 20 GLN HE22 H 1 7.0243 .02 . 2 . . . . . . . . 4233 1 114 . 1 1 21 21 SER H H 1 7.0212 .02 . 1 . . . . . . . . 4233 1 115 . 1 1 21 21 SER HA H 1 4.0249 .02 . 1 . . . . . . . . 4233 1 116 . 1 1 21 21 SER HB2 H 1 3.0240 .02 . 2 . . . . . . . . 4233 1 117 . 1 1 21 21 SER HB3 H 1 3.0271 .02 . 2 . . . . . . . . 4233 1 118 . 1 1 22 22 CYS H H 1 9.0207 .02 . 1 . . . . . . . . 4233 1 119 . 1 1 22 22 CYS HA H 1 4.0295 .02 . 1 . . . . . . . . 4233 1 120 . 1 1 22 22 CYS HB2 H 1 2.0277 .02 . 2 . . . . . . . . 4233 1 121 . 1 1 22 22 CYS HB3 H 1 3.0205 .02 . 2 . . . . . . . . 4233 1 122 . 1 1 23 23 THR H H 1 8.0229 .02 . 1 . . . . . . . . 4233 1 123 . 1 1 23 23 THR HA H 1 4.0273 .02 . 1 . . . . . . . . 4233 1 124 . 1 1 23 23 THR HB H 1 4.0225 .02 . 1 . . . . . . . . 4233 1 125 . 1 1 23 23 THR HG21 H 1 1.0217 .02 . 1 . . . . . . . . 4233 1 126 . 1 1 23 23 THR HG22 H 1 1.0217 .02 . 1 . . . . . . . . 4233 1 127 . 1 1 23 23 THR HG23 H 1 1.0217 .02 . 1 . . . . . . . . 4233 1 128 . 1 1 24 24 PHE H H 1 8.0256 .02 . 1 . . . . . . . . 4233 1 129 . 1 1 24 24 PHE HA H 1 4.0268 .02 . 1 . . . . . . . . 4233 1 130 . 1 1 24 24 PHE HB2 H 1 2.0292 .02 . 2 . . . . . . . . 4233 1 131 . 1 1 24 24 PHE HB3 H 1 2.0292 .02 . 2 . . . . . . . . 4233 1 132 . 1 1 24 24 PHE HD1 H 1 7.0216 .02 . 3 . . . . . . . . 4233 1 133 . 1 1 24 24 PHE HD2 H 1 7.0216 .02 . 3 . . . . . . . . 4233 1 134 . 1 1 24 24 PHE HE1 H 1 7.0232 .02 . 3 . . . . . . . . 4233 1 135 . 1 1 24 24 PHE HE2 H 1 7.0232 .02 . 3 . . . . . . . . 4233 1 136 . 1 1 25 25 LYS H H 1 8.0273 .02 . 1 . . . . . . . . 4233 1 137 . 1 1 25 25 LYS HA H 1 4.0256 .02 . 1 . . . . . . . . 4233 1 138 . 1 1 25 25 LYS HB2 H 1 1.0265 .02 . 2 . . . . . . . . 4233 1 139 . 1 1 25 25 LYS HB3 H 1 1.0284 .02 . 2 . . . . . . . . 4233 1 140 . 1 1 25 25 LYS HG2 H 1 1.0242 .02 . 2 . . . . . . . . 4233 1 141 . 1 1 25 25 LYS HG3 H 1 1.0242 .02 . 2 . . . . . . . . 4233 1 142 . 1 1 25 25 LYS HD2 H 1 1.0265 .02 . 2 . . . . . . . . 4233 1 143 . 1 1 25 25 LYS HD3 H 1 1.0265 .02 . 2 . . . . . . . . 4233 1 144 . 1 1 25 25 LYS HE2 H 1 2.0292 .02 . 2 . . . . . . . . 4233 1 145 . 1 1 25 25 LYS HE3 H 1 2.0292 .02 . 2 . . . . . . . . 4233 1 146 . 1 1 25 25 LYS HZ1 H 1 7.0238 .02 . 1 . . . . . . . . 4233 1 147 . 1 1 25 25 LYS HZ2 H 1 7.0238 .02 . 1 . . . . . . . . 4233 1 148 . 1 1 25 25 LYS HZ3 H 1 7.0238 .02 . 1 . . . . . . . . 4233 1 149 . 1 1 26 26 GLU H H 1 8.0252 .02 . 1 . . . . . . . . 4233 1 150 . 1 1 26 26 GLU HA H 1 4.0254 .02 . 1 . . . . . . . . 4233 1 151 . 1 1 26 26 GLU HB2 H 1 1.0295 .02 . 2 . . . . . . . . 4233 1 152 . 1 1 26 26 GLU HB3 H 1 2.0204 .02 . 2 . . . . . . . . 4233 1 153 . 1 1 26 26 GLU HG2 H 1 2.0235 .02 . 2 . . . . . . . . 4233 1 154 . 1 1 26 26 GLU HG3 H 1 2.0244 .02 . 2 . . . . . . . . 4233 1 155 . 1 1 27 27 ASN H H 1 8.0265 .02 . 1 . . . . . . . . 4233 1 156 . 1 1 27 27 ASN HA H 1 4.0286 .02 . 1 . . . . . . . . 4233 1 157 . 1 1 27 27 ASN HB2 H 1 2.0286 .02 . 2 . . . . . . . . 4233 1 158 . 1 1 27 27 ASN HB3 H 1 3.0203 .02 . 2 . . . . . . . . 4233 1 159 . 1 1 27 27 ASN HD21 H 1 7.0206 .02 . 2 . . . . . . . . 4233 1 160 . 1 1 27 27 ASN HD22 H 1 7.0254 .02 . 2 . . . . . . . . 4233 1 161 . 1 1 28 28 GLU H H 1 8.0268 .02 . 1 . . . . . . . . 4233 1 162 . 1 1 28 28 GLU HA H 1 4.0229 .02 . 1 . . . . . . . . 4233 1 163 . 1 1 28 28 GLU HB2 H 1 2.0202 .02 . 2 . . . . . . . . 4233 1 164 . 1 1 28 28 GLU HB3 H 1 2.0211 .02 . 2 . . . . . . . . 4233 1 165 . 1 1 28 28 GLU HG2 H 1 2.0242 .02 . 2 . . . . . . . . 4233 1 166 . 1 1 28 28 GLU HG3 H 1 2.0242 .02 . 2 . . . . . . . . 4233 1 167 . 1 1 29 29 ASN H H 1 8.0231 .02 . 1 . . . . . . . . 4233 1 168 . 1 1 29 29 ASN HA H 1 4.0268 .02 . 1 . . . . . . . . 4233 1 169 . 1 1 29 29 ASN HB2 H 1 2.0278 .02 . 2 . . . . . . . . 4233 1 170 . 1 1 29 29 ASN HB3 H 1 2.0294 .02 . 2 . . . . . . . . 4233 1 171 . 1 1 29 29 ASN HD21 H 1 6.0290 .02 . 2 . . . . . . . . 4233 1 172 . 1 1 29 29 ASN HD22 H 1 7.0257 .02 . 2 . . . . . . . . 4233 1 173 . 1 1 30 30 GLY H H 1 8.0218 .02 . 1 . . . . . . . . 4233 1 174 . 1 1 30 30 GLY HA2 H 1 3.0281 .02 . 2 . . . . . . . . 4233 1 175 . 1 1 30 30 GLY HA3 H 1 4.0216 .02 . 2 . . . . . . . . 4233 1 176 . 1 1 31 31 ASN H H 1 8.0201 .02 . 1 . . . . . . . . 4233 1 177 . 1 1 31 31 ASN HA H 1 4.0289 .02 . 1 . . . . . . . . 4233 1 178 . 1 1 31 31 ASN HB2 H 1 2.0271 .02 . 2 . . . . . . . . 4233 1 179 . 1 1 31 31 ASN HB3 H 1 2.0279 .02 . 2 . . . . . . . . 4233 1 180 . 1 1 31 31 ASN HD21 H 1 6.0296 .02 . 2 . . . . . . . . 4233 1 181 . 1 1 31 31 ASN HD22 H 1 7.0249 .02 . 2 . . . . . . . . 4233 1 182 . 1 1 32 32 THR H H 1 8.0254 .02 . 1 . . . . . . . . 4233 1 183 . 1 1 32 32 THR HA H 1 4.0265 .02 . 1 . . . . . . . . 4233 1 184 . 1 1 32 32 THR HB H 1 4.0208 .02 . 1 . . . . . . . . 4233 1 185 . 1 1 32 32 THR HG21 H 1 1.0208 .02 . 1 . . . . . . . . 4233 1 186 . 1 1 32 32 THR HG22 H 1 1.0208 .02 . 1 . . . . . . . . 4233 1 187 . 1 1 32 32 THR HG23 H 1 1.0208 .02 . 1 . . . . . . . . 4233 1 188 . 1 1 33 33 VAL H H 1 8.0241 .02 . 1 . . . . . . . . 4233 1 189 . 1 1 33 33 VAL HA H 1 4.0249 .02 . 1 . . . . . . . . 4233 1 190 . 1 1 33 33 VAL HB H 1 2.0211 .02 . 1 . . . . . . . . 4233 1 191 . 1 1 33 33 VAL HG11 H 1 0.0287 .02 . 2 . . . . . . . . 4233 1 192 . 1 1 33 33 VAL HG12 H 1 0.0287 .02 . 2 . . . . . . . . 4233 1 193 . 1 1 33 33 VAL HG13 H 1 0.0287 .02 . 2 . . . . . . . . 4233 1 194 . 1 1 33 33 VAL HG21 H 1 0.0287 .02 . 2 . . . . . . . . 4233 1 195 . 1 1 33 33 VAL HG22 H 1 0.0287 .02 . 2 . . . . . . . . 4233 1 196 . 1 1 33 33 VAL HG23 H 1 0.0287 .02 . 2 . . . . . . . . 4233 1 197 . 1 1 34 34 LYS H H 1 8.0240 .02 . 1 . . . . . . . . 4233 1 198 . 1 1 34 34 LYS HA H 1 4.0230 .02 . 1 . . . . . . . . 4233 1 199 . 1 1 34 34 LYS HB2 H 1 1.0248 .02 . 2 . . . . . . . . 4233 1 200 . 1 1 34 34 LYS HB3 H 1 1.0257 .02 . 2 . . . . . . . . 4233 1 201 . 1 1 34 34 LYS HG2 H 1 0.0249 .02 . 2 . . . . . . . . 4233 1 202 . 1 1 34 34 LYS HG3 H 1 0.0270 .02 . 2 . . . . . . . . 4233 1 203 . 1 1 34 34 LYS HD2 H 1 1.0223 .02 . 2 . . . . . . . . 4233 1 204 . 1 1 34 34 LYS HD3 H 1 1.0223 .02 . 2 . . . . . . . . 4233 1 205 . 1 1 34 34 LYS HE2 H 1 2.0246 .02 . 2 . . . . . . . . 4233 1 206 . 1 1 34 34 LYS HE3 H 1 2.0253 .02 . 2 . . . . . . . . 4233 1 207 . 1 1 34 34 LYS HZ1 H 1 7.0230 .02 . 1 . . . . . . . . 4233 1 208 . 1 1 34 34 LYS HZ2 H 1 7.0230 .02 . 1 . . . . . . . . 4233 1 209 . 1 1 34 34 LYS HZ3 H 1 7.0230 .02 . 1 . . . . . . . . 4233 1 210 . 1 1 35 35 ARG H H 1 8.0263 .02 . 1 . . . . . . . . 4233 1 211 . 1 1 35 35 ARG HA H 1 5.0200 .02 . 1 . . . . . . . . 4233 1 212 . 1 1 35 35 ARG HB2 H 1 1.0236 .02 . 2 . . . . . . . . 4233 1 213 . 1 1 35 35 ARG HB3 H 1 1.0245 .02 . 2 . . . . . . . . 4233 1 214 . 1 1 35 35 ARG HG2 H 1 1.0218 .02 . 2 . . . . . . . . 4233 1 215 . 1 1 35 35 ARG HG3 H 1 1.0233 .02 . 2 . . . . . . . . 4233 1 216 . 1 1 35 35 ARG HD2 H 1 2.0294 .02 . 2 . . . . . . . . 4233 1 217 . 1 1 35 35 ARG HD3 H 1 3.0208 .02 . 2 . . . . . . . . 4233 1 218 . 1 1 35 35 ARG HE H 1 7.0237 .02 . 1 . . . . . . . . 4233 1 219 . 1 1 36 36 CYS H H 1 8.0267 .02 . 1 . . . . . . . . 4233 1 220 . 1 1 36 36 CYS HA H 1 5.0226 .02 . 1 . . . . . . . . 4233 1 221 . 1 1 36 36 CYS HB2 H 1 2.0287 .02 . 2 . . . . . . . . 4233 1 222 . 1 1 36 36 CYS HB3 H 1 3.0252 .02 . 2 . . . . . . . . 4233 1 223 . 1 1 37 37 ASP H H 1 9.0226 .02 . 1 . . . . . . . . 4233 1 224 . 1 1 37 37 ASP HA H 1 4.0242 .02 . 1 . . . . . . . . 4233 1 225 . 1 1 37 37 ASP HB2 H 1 2.0250 .02 . 2 . . . . . . . . 4233 1 226 . 1 1 37 37 ASP HB3 H 1 2.0283 .02 . 2 . . . . . . . . 4233 1 stop_ save_