data_4923 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4923 _Entry.Title ; 1H chemical shift assignments for omega-atracotoxin-Hv2a ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2000-12-13 _Entry.Accession_date 2000-12-13 _Entry.Last_release_date 2000-12-13 _Entry.Original_release_date 2000-12-13 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Xiu-hong Wang . . . . 4923 2 Glenn King . F. . . 4923 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 4923 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 280 4923 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 . . 2002-09-23 . original BMRB . 4923 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 1G9P 'BMRB Entry Tracking System' 4923 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4923 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 21523957 _Citation.DOI . _Citation.PubMed_ID 11522785 _Citation.Full_citation . _Citation.Title ; Discovery and structure of a potent and highly specific blocker of insect calcium channels. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume 276 _Citation.Journal_issue 43 _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 40306 _Citation.Page_last 40312 _Citation.Year 2001 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Xiu-hong Wang . . . . 4923 1 2 M. Connor . . . . 4923 1 3 D. Wilson . . . . 4923 1 4 H. Wilson . I. . . 4923 1 5 G. Nicholson . M. . . 4923 1 6 R. Smith . . . . 4923 1 7 D. Shaw . . . . 4923 1 8 J. Mackay . P. . . 4923 1 9 P. Alewood . F. . . 4923 1 10 M. Christie . J. . . 4923 1 11 Glenn King . F. . . 4923 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_omega-ACTX-Hv2a _Assembly.Sf_category assembly _Assembly.Sf_framecode system_omega-ACTX-Hv2a _Assembly.Entry_ID 4923 _Assembly.ID 1 _Assembly.Name omega-atracotoxin-Hv2a _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'all disulfide bound' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 4923 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 'omega-ACTX-Hv2a monomer' 1 $omega-ACTX-Hv2a_monomer . . . native . . . . . 4923 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 4 4 SG . 1 . 1 CYS 18 18 SG . . . . . . . . . . . . 4923 1 2 disulfide single . 1 . 1 CYS 11 11 SG . 1 . 1 CYS 24 24 SG . . . . . . . . . . . . 4923 1 3 disulfide single . 1 . 1 CYS 17 17 SG . 1 . 1 CYS 29 29 SG . . . . . . . . . . . . 4923 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 1G9P . . . . . . 4923 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID omega-ACTX-Hv2a abbreviation 4923 1 omega-atracotoxin-Hv2a system 4923 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_omega-ACTX-Hv2a_monomer _Entity.Sf_category entity _Entity.Sf_framecode omega-ACTX-Hv2a_monomer _Entity.Entry_ID 4923 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name omega-atracotoxin-Hv2a _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 ; LLACLFGNGRCSSNRDCCEL TPVCKRGSCVSSGPGLVGGI LGGIL ; _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 45 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 4478 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date 2008-08-19 _Entity.DB_query_revised_last_date 2008-08-19 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 1G9P . 'Solution Structure Of The Insecticidal Calcium Channel Blocker Omega-Atracotoxin-Hv2a' . . . . . 100.00 45 100.00 100.00 8.34e-16 . . . . 4923 1 2 no PDB 1HP3 . 'C-Terminal Truncation Of Omega-Atracotoxin-Hv2a (Ct-Hv2a)' . . . . . 71.11 32 100.00 100.00 2.99e-09 . . . . 4923 1 3 no SWISS-PROT P82852 . 'Omega-atracotoxin-Hv2a (Omega-AcTx-Hv2a) (AcTx-Hv2)' . . . . . 100.00 45 100.00 100.00 8.34e-16 . . . . 4923 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID omega-ACTX-Hv2a abbreviation 4923 1 omega-atracotoxin-Hv2a common 4923 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 . LEU . 4923 1 2 . LEU . 4923 1 3 . ALA . 4923 1 4 . CYS . 4923 1 5 . LEU . 4923 1 6 . PHE . 4923 1 7 . GLY . 4923 1 8 . ASN . 4923 1 9 . GLY . 4923 1 10 . ARG . 4923 1 11 . CYS . 4923 1 12 . SER . 4923 1 13 . SER . 4923 1 14 . ASN . 4923 1 15 . ARG . 4923 1 16 . ASP . 4923 1 17 . CYS . 4923 1 18 . CYS . 4923 1 19 . GLU . 4923 1 20 . LEU . 4923 1 21 . THR . 4923 1 22 . PRO . 4923 1 23 . VAL . 4923 1 24 . CYS . 4923 1 25 . LYS . 4923 1 26 . ARG . 4923 1 27 . GLY . 4923 1 28 . SER . 4923 1 29 . CYS . 4923 1 30 . VAL . 4923 1 31 . SER . 4923 1 32 . SER . 4923 1 33 . GLY . 4923 1 34 . PRO . 4923 1 35 . GLY . 4923 1 36 . LEU . 4923 1 37 . VAL . 4923 1 38 . GLY . 4923 1 39 . GLY . 4923 1 40 . ILE . 4923 1 41 . LEU . 4923 1 42 . GLY . 4923 1 43 . GLY . 4923 1 44 . ILE . 4923 1 45 . LEU . 4923 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 . LEU 1 1 4923 1 . LEU 2 2 4923 1 . ALA 3 3 4923 1 . CYS 4 4 4923 1 . LEU 5 5 4923 1 . PHE 6 6 4923 1 . GLY 7 7 4923 1 . ASN 8 8 4923 1 . GLY 9 9 4923 1 . ARG 10 10 4923 1 . CYS 11 11 4923 1 . SER 12 12 4923 1 . SER 13 13 4923 1 . ASN 14 14 4923 1 . ARG 15 15 4923 1 . ASP 16 16 4923 1 . CYS 17 17 4923 1 . CYS 18 18 4923 1 . GLU 19 19 4923 1 . LEU 20 20 4923 1 . THR 21 21 4923 1 . PRO 22 22 4923 1 . VAL 23 23 4923 1 . CYS 24 24 4923 1 . LYS 25 25 4923 1 . ARG 26 26 4923 1 . GLY 27 27 4923 1 . SER 28 28 4923 1 . CYS 29 29 4923 1 . VAL 30 30 4923 1 . SER 31 31 4923 1 . SER 32 32 4923 1 . GLY 33 33 4923 1 . PRO 34 34 4923 1 . GLY 35 35 4923 1 . LEU 36 36 4923 1 . VAL 37 37 4923 1 . GLY 38 38 4923 1 . GLY 39 39 4923 1 . ILE 40 40 4923 1 . LEU 41 41 4923 1 . GLY 42 42 4923 1 . GLY 43 43 4923 1 . ILE 44 44 4923 1 . LEU 45 45 4923 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 4923 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $omega-ACTX-Hv2a_monomer . 6904 . . 'Hadronyche versuta' 'Blue Mountains funnel-web spider' . . Eukaryota Metazoa Hadronyche versuta . . 'venom gland' . . . . . . . . . . 4923 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 4923 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $omega-ACTX-Hv2a_monomer . 'purified from the natural source' . . . . . . . . . . . . . . . . 4923 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_omega-Hv2a_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode omega-Hv2a_sample_1 _Sample.Entry_ID 4923 _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-Hv2a . . . 1 $omega-ACTX-Hv2a_monomer . . 1.6 . . mM . . . . 4923 1 2 chloramphenicol . . . . . . . 25 . . microM . . . . 4923 1 3 TSP . . . . . . . 0.1 . . mM . . . . 4923 1 4 D2O . . . . . . . 5 . . % . . . . 4923 1 stop_ save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode Ex-cond_1 _Sample_condition_list.Entry_ID 4923 _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 'ionic strength' 0.005 0.002 M 4923 1 pH 4.71 0.1 n/a 4923 1 temperature 288 1 K 4923 1 stop_ save_ ############################ # Computer software used # ############################ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 4923 _Software.ID 1 _Software.Type . _Software.Name XEASY _Software.Version 1.3.13 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'spectral analysis' 4923 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 4923 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANCE _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 4923 _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 Bruker AVANCE . 600 . . . 4923 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 4923 _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 '2D 1H-1H TOCSY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4923 1 2 '2D 1H-1H NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4923 1 3 '2D 1H-1H DQF-COSY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4923 1 4 '2D 1H-1H E.COSY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4923 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 4923 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 TSP 'methyl protons' . . . . ppm 0.00 internal direct . internal . parallel_to_Bo . . 4923 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_Shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode Shift_set_1 _Assigned_chem_shift_list.Entry_ID 4923 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Ex-cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H TOCSY' 1 $omega-Hv2a_sample_1 . 4923 1 2 '2D 1H-1H NOESY' 1 $omega-Hv2a_sample_1 . 4923 1 3 '2D 1H-1H DQF-COSY' 1 $omega-Hv2a_sample_1 . 4923 1 4 '2D 1H-1H E.COSY' 1 $omega-Hv2a_sample_1 . 4923 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 LEU HA H 1 4.05 0.02 . 1 . . . . . . . . . 4923 1 2 . 1 1 1 1 LEU HB2 H 1 1.74 0.02 . 1 . . . . . . . . . 4923 1 3 . 1 1 1 1 LEU HB3 H 1 1.74 0.02 . 1 . . . . . . . . . 4923 1 4 . 1 1 1 1 LEU HG H 1 1.68 0.02 . 1 . . . . . . . . . 4923 1 5 . 1 1 1 1 LEU HD11 H 1 0.96 0.02 . 1 . . . . . . . . . 4923 1 6 . 1 1 1 1 LEU HD12 H 1 0.96 0.02 . 1 . . . . . . . . . 4923 1 7 . 1 1 1 1 LEU HD13 H 1 0.96 0.02 . 1 . . . . . . . . . 4923 1 8 . 1 1 1 1 LEU HD21 H 1 0.96 0.02 . 1 . . . . . . . . . 4923 1 9 . 1 1 1 1 LEU HD22 H 1 0.96 0.02 . 1 . . . . . . . . . 4923 1 10 . 1 1 1 1 LEU HD23 H 1 0.96 0.02 . 1 . . . . . . . . . 4923 1 11 . 1 1 2 2 LEU H H 1 8.72 0.02 . 1 . . . . . . . . . 4923 1 12 . 1 1 2 2 LEU HA H 1 4.43 0.02 . 1 . . . . . . . . . 4923 1 13 . 1 1 2 2 LEU HB2 H 1 1.66 0.02 . 1 . . . . . . . . . 4923 1 14 . 1 1 2 2 LEU HB3 H 1 1.66 0.02 . 1 . . . . . . . . . 4923 1 15 . 1 1 2 2 LEU HG H 1 1.62 0.02 . 1 . . . . . . . . . 4923 1 16 . 1 1 2 2 LEU HD11 H 1 0.95 0.02 . 2 . . . . . . . . . 4923 1 17 . 1 1 2 2 LEU HD12 H 1 0.95 0.02 . 2 . . . . . . . . . 4923 1 18 . 1 1 2 2 LEU HD13 H 1 0.95 0.02 . 2 . . . . . . . . . 4923 1 19 . 1 1 2 2 LEU HD21 H 1 0.92 0.02 . 2 . . . . . . . . . 4923 1 20 . 1 1 2 2 LEU HD22 H 1 0.92 0.02 . 2 . . . . . . . . . 4923 1 21 . 1 1 2 2 LEU HD23 H 1 0.92 0.02 . 2 . . . . . . . . . 4923 1 22 . 1 1 3 3 ALA H H 1 8.42 0.02 . 1 . . . . . . . . . 4923 1 23 . 1 1 3 3 ALA HA H 1 4.38 0.02 . 1 . . . . . . . . . 4923 1 24 . 1 1 3 3 ALA HB1 H 1 1.38 0.02 . 1 . . . . . . . . . 4923 1 25 . 1 1 3 3 ALA HB2 H 1 1.38 0.02 . 1 . . . . . . . . . 4923 1 26 . 1 1 3 3 ALA HB3 H 1 1.38 0.02 . 1 . . . . . . . . . 4923 1 27 . 1 1 4 4 CYS H H 1 8.61 0.02 . 1 . . . . . . . . . 4923 1 28 . 1 1 4 4 CYS HA H 1 4.58 0.02 . 1 . . . . . . . . . 4923 1 29 . 1 1 4 4 CYS HB2 H 1 3.28 0.02 . 2 . . . . . . . . . 4923 1 30 . 1 1 4 4 CYS HB3 H 1 3.08 0.02 . 2 . . . . . . . . . 4923 1 31 . 1 1 5 5 LEU H H 1 8.36 0.02 . 1 . . . . . . . . . 4923 1 32 . 1 1 5 5 LEU HA H 1 4.25 0.02 . 1 . . . . . . . . . 4923 1 33 . 1 1 5 5 LEU HB2 H 1 1.64 0.02 . 1 . . . . . . . . . 4923 1 34 . 1 1 5 5 LEU HB3 H 1 1.50 0.02 . 1 . . . . . . . . . 4923 1 35 . 1 1 5 5 LEU HG H 1 1.41 0.02 . 1 . . . . . . . . . 4923 1 36 . 1 1 5 5 LEU HD11 H 1 0.83 0.02 . 1 . . . . . . . . . 4923 1 37 . 1 1 5 5 LEU HD12 H 1 0.83 0.02 . 1 . . . . . . . . . 4923 1 38 . 1 1 5 5 LEU HD13 H 1 0.83 0.02 . 1 . . . . . . . . . 4923 1 39 . 1 1 5 5 LEU HD21 H 1 0.83 0.02 . 1 . . . . . . . . . 4923 1 40 . 1 1 5 5 LEU HD22 H 1 0.83 0.02 . 1 . . . . . . . . . 4923 1 41 . 1 1 5 5 LEU HD23 H 1 0.83 0.02 . 1 . . . . . . . . . 4923 1 42 . 1 1 6 6 PHE H H 1 8.19 0.02 . 1 . . . . . . . . . 4923 1 43 . 1 1 6 6 PHE HA H 1 5.07 0.02 . 1 . . . . . . . . . 4923 1 44 . 1 1 6 6 PHE HB2 H 1 3.20 0.02 . 1 . . . . . . . . . 4923 1 45 . 1 1 6 6 PHE HB3 H 1 3.08 0.02 . 1 . . . . . . . . . 4923 1 46 . 1 1 6 6 PHE HD1 H 1 7.29 0.02 . 1 . . . . . . . . . 4923 1 47 . 1 1 6 6 PHE HD2 H 1 7.29 0.02 . 1 . . . . . . . . . 4923 1 48 . 1 1 6 6 PHE HE1 H 1 7.37 0.02 . 1 . . . . . . . . . 4923 1 49 . 1 1 6 6 PHE HE2 H 1 7.37 0.02 . 1 . . . . . . . . . 4923 1 50 . 1 1 7 7 GLY H H 1 8.47 0.02 . 1 . . . . . . . . . 4923 1 51 . 1 1 7 7 GLY HA2 H 1 4.03 0.02 . 2 . . . . . . . . . 4923 1 52 . 1 1 7 7 GLY HA3 H 1 3.92 0.02 . 2 . . . . . . . . . 4923 1 53 . 1 1 8 8 ASN H H 1 8.30 0.02 . 1 . . . . . . . . . 4923 1 54 . 1 1 8 8 ASN HA H 1 4.76 0.02 . 1 . . . . . . . . . 4923 1 55 . 1 1 8 8 ASN HB2 H 1 2.92 0.02 . 1 . . . . . . . . . 4923 1 56 . 1 1 8 8 ASN HB3 H 1 2.92 0.02 . 1 . . . . . . . . . 4923 1 57 . 1 1 8 8 ASN HD21 H 1 7.63 0.02 . 2 . . . . . . . . . 4923 1 58 . 1 1 8 8 ASN HD22 H 1 6.92 0.02 . 2 . . . . . . . . . 4923 1 59 . 1 1 9 9 GLY H H 1 8.39 0.02 . 1 . . . . . . . . . 4923 1 60 . 1 1 9 9 GLY HA2 H 1 4.04 0.02 . 2 . . . . . . . . . 4923 1 61 . 1 1 9 9 GLY HA3 H 1 3.83 0.02 . 2 . . . . . . . . . 4923 1 62 . 1 1 10 10 ARG H H 1 8.03 0.02 . 1 . . . . . . . . . 4923 1 63 . 1 1 10 10 ARG HA H 1 4.89 0.02 . 1 . . . . . . . . . 4923 1 64 . 1 1 10 10 ARG HB2 H 1 1.86 0.02 . 2 . . . . . . . . . 4923 1 65 . 1 1 10 10 ARG HB3 H 1 1.80 0.02 . 2 . . . . . . . . . 4923 1 66 . 1 1 10 10 ARG HG2 H 1 1.67 0.02 . 2 . . . . . . . . . 4923 1 67 . 1 1 10 10 ARG HG3 H 1 1.62 0.02 . 2 . . . . . . . . . 4923 1 68 . 1 1 10 10 ARG HD2 H 1 3.20 0.02 . 1 . . . . . . . . . 4923 1 69 . 1 1 10 10 ARG HD3 H 1 3.20 0.02 . 1 . . . . . . . . . 4923 1 70 . 1 1 10 10 ARG HE H 1 7.16 0.02 . 1 . . . . . . . . . 4923 1 71 . 1 1 11 11 CYS H H 1 8.13 0.02 . 1 . . . . . . . . . 4923 1 72 . 1 1 11 11 CYS HA H 1 4.91 0.02 . 1 . . . . . . . . . 4923 1 73 . 1 1 11 11 CYS HB2 H 1 3.39 0.02 . 2 . . . . . . . . . 4923 1 74 . 1 1 11 11 CYS HB3 H 1 3.06 0.02 . 2 . . . . . . . . . 4923 1 75 . 1 1 12 12 SER H H 1 9.79 0.02 . 1 . . . . . . . . . 4923 1 76 . 1 1 12 12 SER HA H 1 4.65 0.02 . 1 . . . . . . . . . 4923 1 77 . 1 1 12 12 SER HB2 H 1 3.92 0.02 . 1 . . . . . . . . . 4923 1 78 . 1 1 12 12 SER HB3 H 1 3.92 0.02 . 1 . . . . . . . . . 4923 1 79 . 1 1 13 13 SER H H 1 8.23 0.02 . 1 . . . . . . . . . 4923 1 80 . 1 1 13 13 SER HA H 1 4.71 0.02 . 1 . . . . . . . . . 4923 1 81 . 1 1 13 13 SER HB2 H 1 4.15 0.02 . 1 . . . . . . . . . 4923 1 82 . 1 1 13 13 SER HB3 H 1 3.94 0.02 . 1 . . . . . . . . . 4923 1 83 . 1 1 14 14 ASN H H 1 9.35 0.02 . 1 . . . . . . . . . 4923 1 84 . 1 1 14 14 ASN HA H 1 4.19 0.02 . 1 . . . . . . . . . 4923 1 85 . 1 1 14 14 ASN HB2 H 1 3.18 0.02 . 1 . . . . . . . . . 4923 1 86 . 1 1 14 14 ASN HB3 H 1 2.93 0.02 . 1 . . . . . . . . . 4923 1 87 . 1 1 14 14 ASN HD21 H 1 7.79 0.02 . 2 . . . . . . . . . 4923 1 88 . 1 1 14 14 ASN HD22 H 1 7.16 0.02 . 2 . . . . . . . . . 4923 1 89 . 1 1 15 15 ARG HD2 H 1 3.21 0.02 . 1 . . . . . . . . . 4923 1 90 . 1 1 15 15 ARG HD3 H 1 3.21 0.02 . 1 . . . . . . . . . 4923 1 91 . 1 1 15 15 ARG HE H 1 7.23 0.02 . 1 . . . . . . . . . 4923 1 92 . 1 1 16 16 ASP H H 1 7.46 0.02 . 1 . . . . . . . . . 4923 1 93 . 1 1 16 16 ASP HA H 1 4.69 0.02 . 1 . . . . . . . . . 4923 1 94 . 1 1 16 16 ASP HB2 H 1 3.11 0.02 . 1 . . . . . . . . . 4923 1 95 . 1 1 16 16 ASP HB3 H 1 2.82 0.02 . 1 . . . . . . . . . 4923 1 96 . 1 1 17 17 CYS H H 1 7.65 0.02 . 1 . . . . . . . . . 4923 1 97 . 1 1 17 17 CYS HA H 1 5.13 0.02 . 1 . . . . . . . . . 4923 1 98 . 1 1 17 17 CYS HB2 H 1 4.52 0.02 . 1 . . . . . . . . . 4923 1 99 . 1 1 17 17 CYS HB3 H 1 2.67 0.02 . 1 . . . . . . . . . 4923 1 100 . 1 1 18 18 CYS H H 1 8.22 0.02 . 1 . . . . . . . . . 4923 1 101 . 1 1 18 18 CYS HA H 1 4.90 0.02 . 1 . . . . . . . . . 4923 1 102 . 1 1 18 18 CYS HB2 H 1 3.36 0.02 . 2 . . . . . . . . . 4923 1 103 . 1 1 18 18 CYS HB3 H 1 3.23 0.02 . 2 . . . . . . . . . 4923 1 104 . 1 1 19 19 GLU H H 1 8.60 0.02 . 1 . . . . . . . . . 4923 1 105 . 1 1 19 19 GLU HA H 1 3.92 0.02 . 1 . . . . . . . . . 4923 1 106 . 1 1 19 19 GLU HB2 H 1 2.06 0.02 . 2 . . . . . . . . . 4923 1 107 . 1 1 19 19 GLU HB3 H 1 2.01 0.02 . 2 . . . . . . . . . 4923 1 108 . 1 1 19 19 GLU HG2 H 1 2.32 0.02 . 2 . . . . . . . . . 4923 1 109 . 1 1 19 19 GLU HG3 H 1 2.29 0.02 . 2 . . . . . . . . . 4923 1 110 . 1 1 20 20 LEU H H 1 8.04 0.02 . 1 . . . . . . . . . 4923 1 111 . 1 1 20 20 LEU HA H 1 4.22 0.02 . 1 . . . . . . . . . 4923 1 112 . 1 1 20 20 LEU HB2 H 1 1.72 0.02 . 2 . . . . . . . . . 4923 1 113 . 1 1 20 20 LEU HB3 H 1 1.63 0.02 . 2 . . . . . . . . . 4923 1 114 . 1 1 20 20 LEU HD11 H 1 0.97 0.02 . 2 . . . . . . . . . 4923 1 115 . 1 1 20 20 LEU HD12 H 1 0.97 0.02 . 2 . . . . . . . . . 4923 1 116 . 1 1 20 20 LEU HD13 H 1 0.97 0.02 . 2 . . . . . . . . . 4923 1 117 . 1 1 20 20 LEU HD21 H 1 0.91 0.02 . 2 . . . . . . . . . 4923 1 118 . 1 1 20 20 LEU HD22 H 1 0.91 0.02 . 2 . . . . . . . . . 4923 1 119 . 1 1 20 20 LEU HD23 H 1 0.91 0.02 . 2 . . . . . . . . . 4923 1 120 . 1 1 21 21 THR H H 1 7.08 0.02 . 1 . . . . . . . . . 4923 1 121 . 1 1 21 21 THR HA H 1 4.27 0.02 . 1 . . . . . . . . . 4923 1 122 . 1 1 21 21 THR HB H 1 3.71 0.02 . 1 . . . . . . . . . 4923 1 123 . 1 1 21 21 THR HG21 H 1 0.98 0.02 . 1 . . . . . . . . . 4923 1 124 . 1 1 21 21 THR HG22 H 1 0.98 0.02 . 1 . . . . . . . . . 4923 1 125 . 1 1 21 21 THR HG23 H 1 0.98 0.02 . 1 . . . . . . . . . 4923 1 126 . 1 1 22 22 PRO HA H 1 4.53 0.02 . 1 . . . . . . . . . 4923 1 127 . 1 1 22 22 PRO HB2 H 1 2.02 0.02 . 1 . . . . . . . . . 4923 1 128 . 1 1 22 22 PRO HB3 H 1 2.02 0.02 . 1 . . . . . . . . . 4923 1 129 . 1 1 22 22 PRO HG2 H 1 2.12 0.02 . 2 . . . . . . . . . 4923 1 130 . 1 1 22 22 PRO HG3 H 1 1.85 0.02 . 2 . . . . . . . . . 4923 1 131 . 1 1 22 22 PRO HD2 H 1 3.74 0.02 . 2 . . . . . . . . . 4923 1 132 . 1 1 22 22 PRO HD3 H 1 3.47 0.02 . 2 . . . . . . . . . 4923 1 133 . 1 1 23 23 VAL H H 1 8.08 0.02 . 1 . . . . . . . . . 4923 1 134 . 1 1 23 23 VAL HA H 1 3.98 0.02 . 1 . . . . . . . . . 4923 1 135 . 1 1 23 23 VAL HB H 1 1.88 0.02 . 1 . . . . . . . . . 4923 1 136 . 1 1 23 23 VAL HG11 H 1 0.85 0.02 . 2 . . . . . . . . . 4923 1 137 . 1 1 23 23 VAL HG12 H 1 0.85 0.02 . 2 . . . . . . . . . 4923 1 138 . 1 1 23 23 VAL HG13 H 1 0.85 0.02 . 2 . . . . . . . . . 4923 1 139 . 1 1 23 23 VAL HG21 H 1 0.79 0.02 . 2 . . . . . . . . . 4923 1 140 . 1 1 23 23 VAL HG22 H 1 0.79 0.02 . 2 . . . . . . . . . 4923 1 141 . 1 1 23 23 VAL HG23 H 1 0.79 0.02 . 2 . . . . . . . . . 4923 1 142 . 1 1 24 24 CYS H H 1 8.81 0.02 . 1 . . . . . . . . . 4923 1 143 . 1 1 24 24 CYS HA H 1 4.90 0.02 . 1 . . . . . . . . . 4923 1 144 . 1 1 24 24 CYS HB2 H 1 2.84 0.02 . 1 . . . . . . . . . 4923 1 145 . 1 1 24 24 CYS HB3 H 1 2.65 0.02 . 1 . . . . . . . . . 4923 1 146 . 1 1 25 25 LYS H H 1 9.45 0.02 . 1 . . . . . . . . . 4923 1 147 . 1 1 25 25 LYS HA H 1 4.63 0.02 . 1 . . . . . . . . . 4923 1 148 . 1 1 25 25 LYS HB2 H 1 1.84 0.02 . 2 . . . . . . . . . 4923 1 149 . 1 1 25 25 LYS HB3 H 1 1.50 0.02 . 2 . . . . . . . . . 4923 1 150 . 1 1 25 25 LYS HG2 H 1 1.38 0.02 . 2 . . . . . . . . . 4923 1 151 . 1 1 25 25 LYS HG3 H 1 1.22 0.02 . 2 . . . . . . . . . 4923 1 152 . 1 1 25 25 LYS HD2 H 1 1.71 0.02 . 1 . . . . . . . . . 4923 1 153 . 1 1 25 25 LYS HD3 H 1 1.71 0.02 . 1 . . . . . . . . . 4923 1 154 . 1 1 25 25 LYS HE2 H 1 2.93 0.02 . 1 . . . . . . . . . 4923 1 155 . 1 1 25 25 LYS HE3 H 1 2.93 0.02 . 1 . . . . . . . . . 4923 1 156 . 1 1 26 26 ARG H H 1 9.49 0.02 . 1 . . . . . . . . . 4923 1 157 . 1 1 26 26 ARG HA H 1 3.88 0.02 . 1 . . . . . . . . . 4923 1 158 . 1 1 26 26 ARG HB2 H 1 2.07 0.02 . 2 . . . . . . . . . 4923 1 159 . 1 1 26 26 ARG HB3 H 1 1.85 0.02 . 2 . . . . . . . . . 4923 1 160 . 1 1 26 26 ARG HG2 H 1 1.62 0.02 . 1 . . . . . . . . . 4923 1 161 . 1 1 26 26 ARG HG3 H 1 1.62 0.02 . 1 . . . . . . . . . 4923 1 162 . 1 1 26 26 ARG HD2 H 1 3.26 0.02 . 1 . . . . . . . . . 4923 1 163 . 1 1 26 26 ARG HD3 H 1 3.26 0.02 . 1 . . . . . . . . . 4923 1 164 . 1 1 26 26 ARG HE H 1 7.30 0.02 . 1 . . . . . . . . . 4923 1 165 . 1 1 27 27 GLY H H 1 7.89 0.02 . 1 . . . . . . . . . 4923 1 166 . 1 1 27 27 GLY HA2 H 1 4.21 0.02 . 1 . . . . . . . . . 4923 1 167 . 1 1 27 27 GLY HA3 H 1 4.21 0.02 . 1 . . . . . . . . . 4923 1 168 . 1 1 28 28 SER H H 1 7.81 0.02 . 1 . . . . . . . . . 4923 1 169 . 1 1 28 28 SER HA H 1 5.16 0.02 . 1 . . . . . . . . . 4923 1 170 . 1 1 28 28 SER HB2 H 1 3.81 0.02 . 1 . . . . . . . . . 4923 1 171 . 1 1 28 28 SER HB3 H 1 3.64 0.02 . 1 . . . . . . . . . 4923 1 172 . 1 1 29 29 CYS H H 1 8.77 0.02 . 1 . . . . . . . . . 4923 1 173 . 1 1 29 29 CYS HA H 1 5.31 0.02 . 1 . . . . . . . . . 4923 1 174 . 1 1 29 29 CYS HB2 H 1 3.65 0.02 . 1 . . . . . . . . . 4923 1 175 . 1 1 29 29 CYS HB3 H 1 2.72 0.02 . 1 . . . . . . . . . 4923 1 176 . 1 1 30 30 VAL H H 1 9.98 0.02 . 1 . . . . . . . . . 4923 1 177 . 1 1 30 30 VAL HA H 1 4.76 0.02 . 1 . . . . . . . . . 4923 1 178 . 1 1 30 30 VAL HB H 1 2.40 0.02 . 1 . . . . . . . . . 4923 1 179 . 1 1 30 30 VAL HG11 H 1 0.93 0.02 . 2 . . . . . . . . . 4923 1 180 . 1 1 30 30 VAL HG12 H 1 0.93 0.02 . 2 . . . . . . . . . 4923 1 181 . 1 1 30 30 VAL HG13 H 1 0.93 0.02 . 2 . . . . . . . . . 4923 1 182 . 1 1 30 30 VAL HG21 H 1 0.86 0.02 . 2 . . . . . . . . . 4923 1 183 . 1 1 30 30 VAL HG22 H 1 0.86 0.02 . 2 . . . . . . . . . 4923 1 184 . 1 1 30 30 VAL HG23 H 1 0.86 0.02 . 2 . . . . . . . . . 4923 1 185 . 1 1 31 31 SER H H 1 8.38 0.02 . 1 . . . . . . . . . 4923 1 186 . 1 1 31 31 SER HA H 1 4.56 0.02 . 1 . . . . . . . . . 4923 1 187 . 1 1 31 31 SER HB2 H 1 4.07 0.02 . 2 . . . . . . . . . 4923 1 188 . 1 1 31 31 SER HB3 H 1 4.00 0.02 . 2 . . . . . . . . . 4923 1 189 . 1 1 32 32 SER H H 1 8.74 0.02 . 1 . . . . . . . . . 4923 1 190 . 1 1 32 32 SER HA H 1 4.41 0.02 . 1 . . . . . . . . . 4923 1 191 . 1 1 32 32 SER HB2 H 1 3.92 0.02 . 1 . . . . . . . . . 4923 1 192 . 1 1 32 32 SER HB3 H 1 3.81 0.02 . 1 . . . . . . . . . 4923 1 193 . 1 1 33 33 GLY H H 1 8.30 0.02 . 1 . . . . . . . . . 4923 1 194 . 1 1 33 33 GLY HA2 H 1 4.15 0.02 . 1 . . . . . . . . . 4923 1 195 . 1 1 33 33 GLY HA3 H 1 4.15 0.02 . 1 . . . . . . . . . 4923 1 196 . 1 1 34 34 PRO HA H 1 4.08 0.02 . 1 . . . . . . . . . 4923 1 197 . 1 1 34 34 PRO HB2 H 1 2.29 0.02 . 1 . . . . . . . . . 4923 1 198 . 1 1 34 34 PRO HB3 H 1 2.04 0.02 . 1 . . . . . . . . . 4923 1 199 . 1 1 34 34 PRO HG2 H 1 1.99 0.02 . 1 . . . . . . . . . 4923 1 200 . 1 1 34 34 PRO HG3 H 1 1.99 0.02 . 1 . . . . . . . . . 4923 1 201 . 1 1 34 34 PRO HD2 H 1 3.68 0.02 . 2 . . . . . . . . . 4923 1 202 . 1 1 34 34 PRO HD3 H 1 3.63 0.02 . 2 . . . . . . . . . 4923 1 203 . 1 1 35 35 GLY H H 1 8.54 0.02 . 1 . . . . . . . . . 4923 1 204 . 1 1 35 35 GLY HA2 H 1 3.94 0.02 . 1 . . . . . . . . . 4923 1 205 . 1 1 35 35 GLY HA3 H 1 3.94 0.02 . 1 . . . . . . . . . 4923 1 206 . 1 1 36 36 LEU H H 1 8.19 0.02 . 1 . . . . . . . . . 4923 1 207 . 1 1 36 36 LEU HA H 1 4.42 0.02 . 1 . . . . . . . . . 4923 1 208 . 1 1 36 36 LEU HB2 H 1 1.65 0.02 . 2 . . . . . . . . . 4923 1 209 . 1 1 36 36 LEU HB3 H 1 1.58 0.02 . 2 . . . . . . . . . 4923 1 210 . 1 1 36 36 LEU HD11 H 1 0.91 0.02 . 2 . . . . . . . . . 4923 1 211 . 1 1 36 36 LEU HD12 H 1 0.91 0.02 . 2 . . . . . . . . . 4923 1 212 . 1 1 36 36 LEU HD13 H 1 0.91 0.02 . 2 . . . . . . . . . 4923 1 213 . 1 1 36 36 LEU HD21 H 1 0.86 0.02 . 2 . . . . . . . . . 4923 1 214 . 1 1 36 36 LEU HD22 H 1 0.86 0.02 . 2 . . . . . . . . . 4923 1 215 . 1 1 36 36 LEU HD23 H 1 0.86 0.02 . 2 . . . . . . . . . 4923 1 216 . 1 1 37 37 VAL H H 1 8.28 0.02 . 1 . . . . . . . . . 4923 1 217 . 1 1 37 37 VAL HA H 1 4.14 0.02 . 1 . . . . . . . . . 4923 1 218 . 1 1 37 37 VAL HB H 1 2.09 0.02 . 1 . . . . . . . . . 4923 1 219 . 1 1 37 37 VAL HG11 H 1 0.96 0.02 . 1 . . . . . . . . . 4923 1 220 . 1 1 37 37 VAL HG12 H 1 0.96 0.02 . 1 . . . . . . . . . 4923 1 221 . 1 1 37 37 VAL HG13 H 1 0.96 0.02 . 1 . . . . . . . . . 4923 1 222 . 1 1 37 37 VAL HG21 H 1 0.96 0.02 . 1 . . . . . . . . . 4923 1 223 . 1 1 37 37 VAL HG22 H 1 0.96 0.02 . 1 . . . . . . . . . 4923 1 224 . 1 1 37 37 VAL HG23 H 1 0.96 0.02 . 1 . . . . . . . . . 4923 1 225 . 1 1 38 38 GLY H H 1 8.63 0.02 . 1 . . . . . . . . . 4923 1 226 . 1 1 38 38 GLY HA2 H 1 3.96 0.02 . 1 . . . . . . . . . 4923 1 227 . 1 1 38 38 GLY HA3 H 1 3.96 0.02 . 1 . . . . . . . . . 4923 1 228 . 1 1 39 39 GLY H H 1 8.40 0.02 . 1 . . . . . . . . . 4923 1 229 . 1 1 39 39 GLY HA2 H 1 3.98 0.02 . 1 . . . . . . . . . 4923 1 230 . 1 1 39 39 GLY HA3 H 1 3.98 0.02 . 1 . . . . . . . . . 4923 1 231 . 1 1 40 40 ILE H H 1 8.13 0.02 . 1 . . . . . . . . . 4923 1 232 . 1 1 40 40 ILE HA H 1 4.20 0.02 . 1 . . . . . . . . . 4923 1 233 . 1 1 40 40 ILE HB H 1 1.89 0.02 . 1 . . . . . . . . . 4923 1 234 . 1 1 40 40 ILE HG21 H 1 0.91 0.02 . 1 . . . . . . . . . 4923 1 235 . 1 1 40 40 ILE HG22 H 1 0.91 0.02 . 1 . . . . . . . . . 4923 1 236 . 1 1 40 40 ILE HG23 H 1 0.91 0.02 . 1 . . . . . . . . . 4923 1 237 . 1 1 40 40 ILE HG12 H 1 1.46 0.02 . 1 . . . . . . . . . 4923 1 238 . 1 1 40 40 ILE HG13 H 1 1.19 0.02 . 1 . . . . . . . . . 4923 1 239 . 1 1 40 40 ILE HD11 H 1 0.88 0.02 . 1 . . . . . . . . . 4923 1 240 . 1 1 40 40 ILE HD12 H 1 0.88 0.02 . 1 . . . . . . . . . 4923 1 241 . 1 1 40 40 ILE HD13 H 1 0.88 0.02 . 1 . . . . . . . . . 4923 1 242 . 1 1 41 41 LEU H H 1 8.51 0.02 . 1 . . . . . . . . . 4923 1 243 . 1 1 41 41 LEU HA H 1 4.39 0.02 . 1 . . . . . . . . . 4923 1 244 . 1 1 41 41 LEU HB2 H 1 1.69 0.02 . 1 . . . . . . . . . 4923 1 245 . 1 1 41 41 LEU HB3 H 1 1.69 0.02 . 1 . . . . . . . . . 4923 1 246 . 1 1 41 41 LEU HG H 1 1.63 0.02 . 1 . . . . . . . . . 4923 1 247 . 1 1 41 41 LEU HD11 H 1 0.94 0.02 . 2 . . . . . . . . . 4923 1 248 . 1 1 41 41 LEU HD12 H 1 0.94 0.02 . 2 . . . . . . . . . 4923 1 249 . 1 1 41 41 LEU HD13 H 1 0.94 0.02 . 2 . . . . . . . . . 4923 1 250 . 1 1 41 41 LEU HD21 H 1 0.89 0.02 . 2 . . . . . . . . . 4923 1 251 . 1 1 41 41 LEU HD22 H 1 0.89 0.02 . 2 . . . . . . . . . 4923 1 252 . 1 1 41 41 LEU HD23 H 1 0.89 0.02 . 2 . . . . . . . . . 4923 1 253 . 1 1 42 42 GLY H H 1 8.44 0.02 . 1 . . . . . . . . . 4923 1 254 . 1 1 42 42 GLY HA2 H 1 3.98 0.02 . 1 . . . . . . . . . 4923 1 255 . 1 1 42 42 GLY HA3 H 1 3.98 0.02 . 1 . . . . . . . . . 4923 1 256 . 1 1 43 43 GLY H H 1 8.26 0.02 . 1 . . . . . . . . . 4923 1 257 . 1 1 43 43 GLY HA2 H 1 4.00 0.02 . 2 . . . . . . . . . 4923 1 258 . 1 1 43 43 GLY HA3 H 1 3.96 0.02 . 2 . . . . . . . . . 4923 1 259 . 1 1 44 44 ILE H H 1 8.08 0.02 . 1 . . . . . . . . . 4923 1 260 . 1 1 44 44 ILE HA H 1 4.23 0.02 . 1 . . . . . . . . . 4923 1 261 . 1 1 44 44 ILE HB H 1 1.89 0.02 . 1 . . . . . . . . . 4923 1 262 . 1 1 44 44 ILE HG21 H 1 0.94 0.02 . 1 . . . . . . . . . 4923 1 263 . 1 1 44 44 ILE HG22 H 1 0.94 0.02 . 1 . . . . . . . . . 4923 1 264 . 1 1 44 44 ILE HG23 H 1 0.94 0.02 . 1 . . . . . . . . . 4923 1 265 . 1 1 44 44 ILE HG12 H 1 1.46 0.02 . 1 . . . . . . . . . 4923 1 266 . 1 1 44 44 ILE HG13 H 1 1.18 0.02 . 1 . . . . . . . . . 4923 1 267 . 1 1 44 44 ILE HD11 H 1 0.94 0.02 . 1 . . . . . . . . . 4923 1 268 . 1 1 44 44 ILE HD12 H 1 0.94 0.02 . 1 . . . . . . . . . 4923 1 269 . 1 1 44 44 ILE HD13 H 1 0.94 0.02 . 1 . . . . . . . . . 4923 1 270 . 1 1 45 45 LEU H H 1 7.98 0.02 . 1 . . . . . . . . . 4923 1 271 . 1 1 45 45 LEU HA H 1 4.22 0.02 . 1 . . . . . . . . . 4923 1 272 . 1 1 45 45 LEU HB2 H 1 1.59 0.02 . 1 . . . . . . . . . 4923 1 273 . 1 1 45 45 LEU HB3 H 1 1.59 0.02 . 1 . . . . . . . . . 4923 1 274 . 1 1 45 45 LEU HG H 1 1.62 0.02 . 1 . . . . . . . . . 4923 1 275 . 1 1 45 45 LEU HD11 H 1 0.92 0.02 . 2 . . . . . . . . . 4923 1 276 . 1 1 45 45 LEU HD12 H 1 0.92 0.02 . 2 . . . . . . . . . 4923 1 277 . 1 1 45 45 LEU HD13 H 1 0.92 0.02 . 2 . . . . . . . . . 4923 1 278 . 1 1 45 45 LEU HD21 H 1 0.88 0.02 . 2 . . . . . . . . . 4923 1 279 . 1 1 45 45 LEU HD22 H 1 0.88 0.02 . 2 . . . . . . . . . 4923 1 280 . 1 1 45 45 LEU HD23 H 1 0.88 0.02 . 2 . . . . . . . . . 4923 1 stop_ save_