data_25050 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25050 _Entry.Title ; Hm-3 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2014-06-27 _Entry.Accession_date 2014-06-27 _Entry.Last_release_date 2014-11-03 _Entry.Original_release_date 2014-11-03 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'NMR, 20 STRUCTURES' _Entry.Details 'NMR structure of the sodium channel activation inhibitor toxin Hm-3 from crab spider Heriaeus melloteei' _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 Mikhail Myshkin . Yu. . 25050 2 Zakhar Shenkarev . O. . 25050 3 Alexander Paramonov . S. . 25050 4 Antonina Berkut . A. . 25050 5 Eugene Grishin . V. . 25050 6 Alexander Vassilevski . A. . 25050 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 25050 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'spider toxins' . 25050 'voltage-gated sodium channels' . 25050 'gating modifiers' . 25050 'inhibitor cystine knot' . 25050 ICK . 25050 'channel activation' . 25050 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25050 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 236 25050 '13C chemical shifts' 88 25050 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 . . 2014-11-03 2014-06-27 original author . 25050 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2MQU 'BMRB Entry Tracking System' 25050 stop_ save_ ############### # Citations # ############### save_citations _Citation.Sf_category citations _Citation.Sf_framecode citations _Citation.Entry_ID 25050 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title 'Structure of membrane-active toxin from crab spider Heriaeus melloteei suggests parallel evolution of sodium channel gating modifiers in Araneomorphae and Mygalomorphae' _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Antonina Berkut . A. . 25050 1 2 Mikhail Myshkin . Yu. . 25050 1 3 Steve Peigneur . . . 25050 1 4 Alexander Paramonov . S. . 25050 1 5 Ekaterina Lyukmanova . N. . 25050 1 6 Jan Tytgat . . . 25050 1 7 Alexander Arseniev . S. . 25050 1 8 Eugene Grishin . V. . 25050 1 9 Zakhar Shenkarev . O. . 25050 1 10 Alexander Vassilevski . A. . 25050 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25050 _Assembly.ID 1 _Assembly.Name 'membrane-active toxin from crab spider Heriaeus melloteei' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'membrane-active toxin' 1 $Hm-3 A . yes native no no . . . 25050 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Hm-3 _Entity.Sf_category entity _Entity.Sf_framecode Hm-3 _Entity.Entry_ID 25050 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Hm-3 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GCIAKNKECAWFSGEWCCGA LSCKYSIKRNLKICV ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 35 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3919.718 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 2MQU . "Spatial Structure Of Hm-3, A Membrane-active Spider Toxin Affecting Sodium Channels" . . . . . 100.00 35 100.00 100.00 1.22e-14 . . . . 25050 1 2 no SP C0HJK5 . "RecName: Full=Neurotoxin Hm-3" . . . . . 100.00 35 100.00 100.00 1.22e-14 . . . . 25050 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 1 GLY . 25050 1 2 2 CYS . 25050 1 3 3 ILE . 25050 1 4 4 ALA . 25050 1 5 5 LYS . 25050 1 6 6 ASN . 25050 1 7 7 LYS . 25050 1 8 8 GLU . 25050 1 9 9 CYS . 25050 1 10 10 ALA . 25050 1 11 11 TRP . 25050 1 12 12 PHE . 25050 1 13 13 SER . 25050 1 14 14 GLY . 25050 1 15 15 GLU . 25050 1 16 16 TRP . 25050 1 17 17 CYS . 25050 1 18 18 CYS . 25050 1 19 19 GLY . 25050 1 20 20 ALA . 25050 1 21 21 LEU . 25050 1 22 22 SER . 25050 1 23 23 CYS . 25050 1 24 24 LYS . 25050 1 25 25 TYR . 25050 1 26 26 SER . 25050 1 27 27 ILE . 25050 1 28 28 LYS . 25050 1 29 29 ARG . 25050 1 30 30 ASN . 25050 1 31 31 LEU . 25050 1 32 32 LYS . 25050 1 33 33 ILE . 25050 1 34 34 CYS . 25050 1 35 35 VAL . 25050 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 . GLY 1 1 25050 1 . CYS 2 2 25050 1 . ILE 3 3 25050 1 . ALA 4 4 25050 1 . LYS 5 5 25050 1 . ASN 6 6 25050 1 . LYS 7 7 25050 1 . GLU 8 8 25050 1 . CYS 9 9 25050 1 . ALA 10 10 25050 1 . TRP 11 11 25050 1 . PHE 12 12 25050 1 . SER 13 13 25050 1 . GLY 14 14 25050 1 . GLU 15 15 25050 1 . TRP 16 16 25050 1 . CYS 17 17 25050 1 . CYS 18 18 25050 1 . GLY 19 19 25050 1 . ALA 20 20 25050 1 . LEU 21 21 25050 1 . SER 22 22 25050 1 . CYS 23 23 25050 1 . LYS 24 24 25050 1 . TYR 25 25 25050 1 . SER 26 26 25050 1 . ILE 27 27 25050 1 . LYS 28 28 25050 1 . ARG 29 29 25050 1 . ASN 30 30 25050 1 . LEU 31 31 25050 1 . LYS 32 32 25050 1 . ILE 33 33 25050 1 . CYS 34 34 25050 1 . VAL 35 35 25050 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 25050 _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 $Hm-3 . 504442 organism . 'Heriaeus melloteei' 'crab spider' . . Eukaryota Metazoa Heriaeus melloteei . . . . . . . . . . . . . . . . . . . . . 25050 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 25050 _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 $Hm-3 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli Origami . . . . . . . . . . . . . . . pET-32b . . . . . . 25050 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_hm3_h2o _Sample.Sf_category sample _Sample.Sf_framecode hm3_h2o _Sample.Entry_ID 25050 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 hm3 'natural abundance' . . 1 $Hm-3 . . 0.5 . . mM . . . . 25050 1 2 H20 'natural abundance' . . . . . . 95 . . % . . . . 25050 1 3 D2O 'natural abundance' . . . . . . 5 . . % . . . . 25050 1 stop_ save_ save_hm3_d2o _Sample.Sf_category sample _Sample.Sf_framecode hm3_d2o _Sample.Entry_ID 25050 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 Hm-3 'natural abundance' . . 1 $Hm-3 . . 0.5 . . mM . . . . 25050 2 2 D2O 'natural abundance' . . . . . . 100 . . % . . . . 25050 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 25050 _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 temperature 308 . K 25050 1 pH 5.2 . pH 25050 1 pressure 1 . atm 25050 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 25050 _Software.ID 1 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 25050 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 25050 1 'data analysis' 25050 1 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 25050 _Software.ID 2 _Software.Name CYANA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 25050 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 25050 2 stop_ save_ save_CARA _Software.Sf_category software _Software.Sf_framecode CARA _Software.Entry_ID 25050 _Software.ID 3 _Software.Name CARA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller R.' . rkeller@nmr.ch 25050 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 25050 3 'data analysis' 25050 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 25050 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 25050 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 800 . . . 25050 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 25050 _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 NOESY' no . . . . . . . . . . 1 $hm3_h2o isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25050 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $hm3_h2o isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25050 1 3 '2D DQF-COSY' no . . . . . . . . . . 2 $hm3_d2o isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25050 1 4 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . 1 $hm3_h2o isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25050 1 5 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $hm3_d2o isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25050 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 25050 _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 water 'methyl protons' . . . . ppm 4.7 internal direct 1.000000000 . . . . . . . . . 25050 1 C 13 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.251449530 . . . . . . . . . 25050 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 25050 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.01 _Assigned_chem_shift_list.Chem_shift_13C_err 0.1 _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 NOESY' . . . 25050 1 2 '2D 1H-1H TOCSY' . . . 25050 1 4 '2D 1H-13C HSQC aliphatic' . . . 25050 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 3 $CARA . . 25050 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 CYS H H 1 8.404 0.01 . 1 . . . A 2 CYS H . 25050 1 2 . 1 1 2 2 CYS HA H 1 4.923 0.01 . 1 . . . A 2 CYS HA . 25050 1 3 . 1 1 2 2 CYS HB2 H 1 2.980 0.01 . 1 . . . A 2 CYS HB2 . 25050 1 4 . 1 1 2 2 CYS HB3 H 1 2.980 0.01 . 1 . . . A 2 CYS HB3 . 25050 1 5 . 1 1 2 2 CYS CA C 13 53.693 0.1 . 1 . . . A 2 CYS CA . 25050 1 6 . 1 1 2 2 CYS CB C 13 42.729 0.1 . 1 . . . A 2 CYS CB . 25050 1 7 . 1 1 3 3 ILE H H 1 8.924 0.01 . 1 . . . A 3 ILE H . 25050 1 8 . 1 1 3 3 ILE HA H 1 3.929 0.01 . 1 . . . A 3 ILE HA . 25050 1 9 . 1 1 3 3 ILE HB H 1 1.710 0.01 . 1 . . . A 3 ILE HB . 25050 1 10 . 1 1 3 3 ILE HG12 H 1 0.916 0.01 . 2 . . . A 3 ILE HG12 . 25050 1 11 . 1 1 3 3 ILE HG13 H 1 1.363 0.01 . 2 . . . A 3 ILE HG13 . 25050 1 12 . 1 1 3 3 ILE HG21 H 1 0.917 0.01 . 1 . . . A 3 ILE HG21 . 25050 1 13 . 1 1 3 3 ILE HG22 H 1 0.917 0.01 . 1 . . . A 3 ILE HG22 . 25050 1 14 . 1 1 3 3 ILE HG23 H 1 0.917 0.01 . 1 . . . A 3 ILE HG23 . 25050 1 15 . 1 1 3 3 ILE HD11 H 1 0.754 0.01 . 1 . . . A 3 ILE HD11 . 25050 1 16 . 1 1 3 3 ILE HD12 H 1 0.754 0.01 . 1 . . . A 3 ILE HD12 . 25050 1 17 . 1 1 3 3 ILE HD13 H 1 0.754 0.01 . 1 . . . A 3 ILE HD13 . 25050 1 18 . 1 1 3 3 ILE CA C 13 61.148 0.1 . 1 . . . A 3 ILE CA . 25050 1 19 . 1 1 3 3 ILE CB C 13 38.040 0.1 . 1 . . . A 3 ILE CB . 25050 1 20 . 1 1 3 3 ILE CG1 C 13 26.824 0.1 . 1 . . . A 3 ILE CG1 . 25050 1 21 . 1 1 3 3 ILE CG2 C 13 19.629 0.1 . 1 . . . A 3 ILE CG2 . 25050 1 22 . 1 1 3 3 ILE CD1 C 13 12.566 0.1 . 1 . . . A 3 ILE CD1 . 25050 1 23 . 1 1 4 4 ALA H H 1 7.989 0.01 . 1 . . . A 4 ALA H . 25050 1 24 . 1 1 4 4 ALA HA H 1 3.969 0.01 . 1 . . . A 4 ALA HA . 25050 1 25 . 1 1 4 4 ALA HB1 H 1 1.354 0.01 . 1 . . . A 4 ALA HB1 . 25050 1 26 . 1 1 4 4 ALA HB2 H 1 1.354 0.01 . 1 . . . A 4 ALA HB2 . 25050 1 27 . 1 1 4 4 ALA HB3 H 1 1.354 0.01 . 1 . . . A 4 ALA HB3 . 25050 1 28 . 1 1 4 4 ALA CA C 13 50.824 0.1 . 1 . . . A 4 ALA CA . 25050 1 29 . 1 1 4 4 ALA CB C 13 20.002 0.1 . 1 . . . A 4 ALA CB . 25050 1 30 . 1 1 5 5 LYS H H 1 7.690 0.01 . 1 . . . A 5 LYS H . 25050 1 31 . 1 1 5 5 LYS HA H 1 3.738 0.01 . 1 . . . A 5 LYS HA . 25050 1 32 . 1 1 5 5 LYS HB2 H 1 1.627 0.01 . 1 . . . A 5 LYS HB2 . 25050 1 33 . 1 1 5 5 LYS HB3 H 1 1.627 0.01 . 1 . . . A 5 LYS HB3 . 25050 1 34 . 1 1 5 5 LYS HG2 H 1 1.390 0.01 . 1 . . . A 5 LYS HG2 . 25050 1 35 . 1 1 5 5 LYS HG3 H 1 1.390 0.01 . 1 . . . A 5 LYS HG3 . 25050 1 36 . 1 1 5 5 LYS HD2 H 1 1.700 0.01 . 2 . . . A 5 LYS HD2 . 25050 1 37 . 1 1 5 5 LYS HD3 H 1 1.641 0.01 . 2 . . . A 5 LYS HD3 . 25050 1 38 . 1 1 5 5 LYS HE2 H 1 2.996 0.01 . 1 . . . A 5 LYS HE2 . 25050 1 39 . 1 1 5 5 LYS HE3 H 1 2.996 0.01 . 1 . . . A 5 LYS HE3 . 25050 1 40 . 1 1 5 5 LYS CA C 13 57.064 0.1 . 1 . . . A 5 LYS CA . 25050 1 41 . 1 1 5 5 LYS CB C 13 32.180 0.1 . 1 . . . A 5 LYS CB . 25050 1 42 . 1 1 5 5 LYS CG C 13 24.185 0.1 . 1 . . . A 5 LYS CG . 25050 1 43 . 1 1 5 5 LYS CD C 13 28.994 0.1 . 1 . . . A 5 LYS CD . 25050 1 44 . 1 1 5 5 LYS CE C 13 41.643 0.1 . 1 . . . A 5 LYS CE . 25050 1 45 . 1 1 6 6 ASN H H 1 9.818 0.01 . 1 . . . A 6 ASN H . 25050 1 46 . 1 1 6 6 ASN HA H 1 4.151 0.01 . 1 . . . A 6 ASN HA . 25050 1 47 . 1 1 6 6 ASN HB2 H 1 3.235 0.01 . 2 . . . A 6 ASN HB2 . 25050 1 48 . 1 1 6 6 ASN HB3 H 1 2.928 0.01 . 2 . . . A 6 ASN HB3 . 25050 1 49 . 1 1 6 6 ASN HD21 H 1 7.510 0.01 . 2 . . . A 6 ASN HD21 . 25050 1 50 . 1 1 6 6 ASN HD22 H 1 6.827 0.01 . 2 . . . A 6 ASN HD22 . 25050 1 51 . 1 1 6 6 ASN CA C 13 54.899 0.1 . 1 . . . A 6 ASN CA . 25050 1 52 . 1 1 6 6 ASN CB C 13 36.680 0.1 . 1 . . . A 6 ASN CB . 25050 1 53 . 1 1 7 7 LYS H H 1 7.801 0.01 . 1 . . . A 7 LYS H . 25050 1 54 . 1 1 7 7 LYS HA H 1 4.507 0.01 . 1 . . . A 7 LYS HA . 25050 1 55 . 1 1 7 7 LYS HB2 H 1 2.091 0.01 . 2 . . . A 7 LYS HB2 . 25050 1 56 . 1 1 7 7 LYS HB3 H 1 1.762 0.01 . 2 . . . A 7 LYS HB3 . 25050 1 57 . 1 1 7 7 LYS HG2 H 1 1.402 0.01 . 2 . . . A 7 LYS HG2 . 25050 1 58 . 1 1 7 7 LYS HG3 H 1 1.229 0.01 . 2 . . . A 7 LYS HG3 . 25050 1 59 . 1 1 7 7 LYS HD2 H 1 1.646 0.01 . 1 . . . A 7 LYS HD2 . 25050 1 60 . 1 1 7 7 LYS HD3 H 1 1.646 0.01 . 1 . . . A 7 LYS HD3 . 25050 1 61 . 1 1 7 7 LYS CB C 13 32.089 0.1 . 1 . . . A 7 LYS CB . 25050 1 62 . 1 1 7 7 LYS CG C 13 24.370 0.1 . 1 . . . A 7 LYS CG . 25050 1 63 . 1 1 7 7 LYS CD C 13 27.730 0.1 . 1 . . . A 7 LYS CD . 25050 1 64 . 1 1 8 8 GLU H H 1 8.370 0.01 . 1 . . . A 8 GLU H . 25050 1 65 . 1 1 8 8 GLU HA H 1 4.699 0.01 . 1 . . . A 8 GLU HA . 25050 1 66 . 1 1 8 8 GLU HB2 H 1 2.296 0.01 . 2 . . . A 8 GLU HB2 . 25050 1 67 . 1 1 8 8 GLU HB3 H 1 2.390 0.01 . 2 . . . A 8 GLU HB3 . 25050 1 68 . 1 1 8 8 GLU HG2 H 1 1.903 0.01 . 2 . . . A 8 GLU HG2 . 25050 1 69 . 1 1 8 8 GLU HG3 H 1 1.934 0.01 . 2 . . . A 8 GLU HG3 . 25050 1 70 . 1 1 8 8 GLU CB C 13 36.344 0.1 . 1 . . . A 8 GLU CB . 25050 1 71 . 1 1 8 8 GLU CG C 13 29.718 0.1 . 1 . . . A 8 GLU CG . 25050 1 72 . 1 1 9 9 CYS H H 1 8.157 0.01 . 1 . . . A 9 CYS H . 25050 1 73 . 1 1 9 9 CYS HA H 1 4.870 0.01 . 1 . . . A 9 CYS HA . 25050 1 74 . 1 1 9 9 CYS HB2 H 1 3.166 0.01 . 1 . . . A 9 CYS HB2 . 25050 1 75 . 1 1 9 9 CYS HB3 H 1 3.166 0.01 . 1 . . . A 9 CYS HB3 . 25050 1 76 . 1 1 9 9 CYS CA C 13 53.222 0.1 . 1 . . . A 9 CYS CA . 25050 1 77 . 1 1 9 9 CYS CB C 13 47.025 0.1 . 1 . . . A 9 CYS CB . 25050 1 78 . 1 1 10 10 ALA H H 1 8.169 0.01 . 1 . . . A 10 ALA H . 25050 1 79 . 1 1 10 10 ALA HA H 1 4.219 0.01 . 1 . . . A 10 ALA HA . 25050 1 80 . 1 1 10 10 ALA HB1 H 1 1.213 0.01 . 1 . . . A 10 ALA HB1 . 25050 1 81 . 1 1 10 10 ALA HB2 H 1 1.213 0.01 . 1 . . . A 10 ALA HB2 . 25050 1 82 . 1 1 10 10 ALA HB3 H 1 1.213 0.01 . 1 . . . A 10 ALA HB3 . 25050 1 83 . 1 1 10 10 ALA CA C 13 51.034 0.1 . 1 . . . A 10 ALA CA . 25050 1 84 . 1 1 10 10 ALA CB C 13 20.222 0.1 . 1 . . . A 10 ALA CB . 25050 1 85 . 1 1 11 11 TRP H H 1 8.070 0.01 . 1 . . . A 11 TRP H . 25050 1 86 . 1 1 11 11 TRP HA H 1 4.592 0.01 . 1 . . . A 11 TRP HA . 25050 1 87 . 1 1 11 11 TRP HB2 H 1 2.925 0.01 . 1 . . . A 11 TRP HB2 . 25050 1 88 . 1 1 11 11 TRP HB3 H 1 2.731 0.01 . 1 . . . A 11 TRP HB3 . 25050 1 89 . 1 1 11 11 TRP HD1 H 1 6.904 0.01 . 1 . . . A 11 TRP HD1 . 25050 1 90 . 1 1 11 11 TRP HE1 H 1 9.906 0.01 . 1 . . . A 11 TRP HE1 . 25050 1 91 . 1 1 11 11 TRP HE3 H 1 7.530 0.01 . 1 . . . A 11 TRP HE3 . 25050 1 92 . 1 1 11 11 TRP HZ2 H 1 7.484 0.01 . 1 . . . A 11 TRP HZ2 . 25050 1 93 . 1 1 11 11 TRP HZ3 H 1 7.224 0.01 . 1 . . . A 11 TRP HZ3 . 25050 1 94 . 1 1 11 11 TRP HH2 H 1 7.138 0.01 . 1 . . . A 11 TRP HH2 . 25050 1 95 . 1 1 11 11 TRP CB C 13 28.323 0.1 . 1 . . . A 11 TRP CB . 25050 1 96 . 1 1 11 11 TRP CZ2 C 13 121.201 0.1 . 1 . . . A 11 TRP CZ2 . 25050 1 97 . 1 1 11 11 TRP CZ3 C 13 123.903 0.1 . 1 . . . A 11 TRP CZ3 . 25050 1 98 . 1 1 12 12 PHE H H 1 8.019 0.01 . 1 . . . A 12 PHE H . 25050 1 99 . 1 1 12 12 PHE HA H 1 4.511 0.01 . 1 . . . A 12 PHE HA . 25050 1 100 . 1 1 12 12 PHE HB2 H 1 3.087 0.01 . 2 . . . A 12 PHE HB2 . 25050 1 101 . 1 1 12 12 PHE HB3 H 1 2.973 0.01 . 2 . . . A 12 PHE HB3 . 25050 1 102 . 1 1 12 12 PHE HD1 H 1 7.127 0.01 . 1 . . . A 12 PHE HD1 . 25050 1 103 . 1 1 12 12 PHE HD2 H 1 7.127 0.01 . 1 . . . A 12 PHE HD2 . 25050 1 104 . 1 1 12 12 PHE HE1 H 1 7.259 0.01 . 1 . . . A 12 PHE HE1 . 25050 1 105 . 1 1 12 12 PHE HE2 H 1 7.259 0.01 . 1 . . . A 12 PHE HE2 . 25050 1 106 . 1 1 12 12 PHE HZ H 1 7.221 0.01 . 1 . . . A 12 PHE HZ . 25050 1 107 . 1 1 12 12 PHE CB C 13 37.701 0.1 . 1 . . . A 12 PHE CB . 25050 1 108 . 1 1 13 13 SER H H 1 7.860 0.01 . 1 . . . A 13 SER H . 25050 1 109 . 1 1 13 13 SER HA H 1 4.366 0.01 . 1 . . . A 13 SER HA . 25050 1 110 . 1 1 13 13 SER HB2 H 1 3.807 0.01 . 2 . . . A 13 SER HB2 . 25050 1 111 . 1 1 13 13 SER HB3 H 1 3.655 0.01 . 2 . . . A 13 SER HB3 . 25050 1 112 . 1 1 13 13 SER CB C 13 63.656 0.1 . 1 . . . A 13 SER CB . 25050 1 113 . 1 1 14 14 GLY H H 1 7.866 0.01 . 1 . . . A 14 GLY H . 25050 1 114 . 1 1 14 14 GLY HA2 H 1 3.643 0.01 . 1 . . . A 14 GLY HA2 . 25050 1 115 . 1 1 14 14 GLY HA3 H 1 3.998 0.01 . 1 . . . A 14 GLY HA3 . 25050 1 116 . 1 1 14 14 GLY CA C 13 44.585 0.1 . 1 . . . A 14 GLY CA . 25050 1 117 . 1 1 15 15 GLU H H 1 7.719 0.01 . 1 . . . A 15 GLU H . 25050 1 118 . 1 1 15 15 GLU HA H 1 4.305 0.01 . 1 . . . A 15 GLU HA . 25050 1 119 . 1 1 15 15 GLU HB2 H 1 1.898 0.01 . 2 . . . A 15 GLU HB2 . 25050 1 120 . 1 1 15 15 GLU HB3 H 1 1.730 0.01 . 2 . . . A 15 GLU HB3 . 25050 1 121 . 1 1 15 15 GLU HG2 H 1 2.076 0.01 . 2 . . . A 15 GLU HG2 . 25050 1 122 . 1 1 15 15 GLU HG3 H 1 2.143 0.01 . 2 . . . A 15 GLU HG3 . 25050 1 123 . 1 1 15 15 GLU CA C 13 54.899 0.1 . 1 . . . A 15 GLU CA . 25050 1 124 . 1 1 15 15 GLU CB C 13 30.697 0.1 . 1 . . . A 15 GLU CB . 25050 1 125 . 1 1 15 15 GLU CG C 13 35.385 0.1 . 1 . . . A 15 GLU CG . 25050 1 126 . 1 1 16 16 TRP H H 1 8.423 0.01 . 1 . . . A 16 TRP H . 25050 1 127 . 1 1 16 16 TRP HA H 1 4.927 0.01 . 1 . . . A 16 TRP HA . 25050 1 128 . 1 1 16 16 TRP HB2 H 1 3.084 0.01 . 1 . . . A 16 TRP HB2 . 25050 1 129 . 1 1 16 16 TRP HB3 H 1 3.447 0.01 . 1 . . . A 16 TRP HB3 . 25050 1 130 . 1 1 16 16 TRP HD1 H 1 7.258 0.01 . 1 . . . A 16 TRP HD1 . 25050 1 131 . 1 1 16 16 TRP HE1 H 1 10.029 0.01 . 1 . . . A 16 TRP HE1 . 25050 1 132 . 1 1 16 16 TRP HE3 H 1 7.723 0.01 . 1 . . . A 16 TRP HE3 . 25050 1 133 . 1 1 16 16 TRP HZ2 H 1 7.451 0.01 . 1 . . . A 16 TRP HZ2 . 25050 1 134 . 1 1 16 16 TRP HZ3 H 1 7.180 0.01 . 1 . . . A 16 TRP HZ3 . 25050 1 135 . 1 1 16 16 TRP HH2 H 1 7.107 0.01 . 1 . . . A 16 TRP HH2 . 25050 1 136 . 1 1 16 16 TRP CA C 13 54.769 0.1 . 1 . . . A 16 TRP CA . 25050 1 137 . 1 1 16 16 TRP CB C 13 30.442 0.1 . 1 . . . A 16 TRP CB . 25050 1 138 . 1 1 16 16 TRP CZ3 C 13 131.414 0.1 . 1 . . . A 16 TRP CZ3 . 25050 1 139 . 1 1 17 17 CYS H H 1 8.749 0.01 . 1 . . . A 17 CYS H . 25050 1 140 . 1 1 17 17 CYS HA H 1 5.056 0.01 . 1 . . . A 17 CYS HA . 25050 1 141 . 1 1 17 17 CYS HB2 H 1 2.560 0.01 . 1 . . . A 17 CYS HB2 . 25050 1 142 . 1 1 17 17 CYS HB3 H 1 2.933 0.01 . 1 . . . A 17 CYS HB3 . 25050 1 143 . 1 1 17 17 CYS CA C 13 54.656 0.1 . 1 . . . A 17 CYS CA . 25050 1 144 . 1 1 17 17 CYS CB C 13 38.961 0.1 . 1 . . . A 17 CYS CB . 25050 1 145 . 1 1 18 18 CYS H H 1 9.360 0.01 . 1 . . . A 18 CYS H . 25050 1 146 . 1 1 18 18 CYS HA H 1 4.486 0.01 . 1 . . . A 18 CYS HA . 25050 1 147 . 1 1 18 18 CYS HB2 H 1 2.520 0.01 . 1 . . . A 18 CYS HB2 . 25050 1 148 . 1 1 18 18 CYS HB3 H 1 3.244 0.01 . 1 . . . A 18 CYS HB3 . 25050 1 149 . 1 1 18 18 CYS CB C 13 40.878 0.1 . 1 . . . A 18 CYS CB . 25050 1 150 . 1 1 19 19 GLY H H 1 8.577 0.01 . 1 . . . A 19 GLY H . 25050 1 151 . 1 1 19 19 GLY HA2 H 1 3.735 0.01 . 1 . . . A 19 GLY HA2 . 25050 1 152 . 1 1 19 19 GLY HA3 H 1 3.687 0.01 . 1 . . . A 19 GLY HA3 . 25050 1 153 . 1 1 19 19 GLY CA C 13 46.925 0.1 . 1 . . . A 19 GLY CA . 25050 1 154 . 1 1 20 20 ALA H H 1 8.625 0.01 . 1 . . . A 20 ALA H . 25050 1 155 . 1 1 20 20 ALA HA H 1 4.445 0.01 . 1 . . . A 20 ALA HA . 25050 1 156 . 1 1 20 20 ALA HB1 H 1 1.376 0.01 . 1 . . . A 20 ALA HB1 . 25050 1 157 . 1 1 20 20 ALA HB2 H 1 1.376 0.01 . 1 . . . A 20 ALA HB2 . 25050 1 158 . 1 1 20 20 ALA HB3 H 1 1.376 0.01 . 1 . . . A 20 ALA HB3 . 25050 1 159 . 1 1 20 20 ALA CB C 13 17.578 0.1 . 1 . . . A 20 ALA CB . 25050 1 160 . 1 1 21 21 LEU H H 1 7.637 0.01 . 1 . . . A 21 LEU H . 25050 1 161 . 1 1 21 21 LEU HA H 1 4.368 0.01 . 1 . . . A 21 LEU HA . 25050 1 162 . 1 1 21 21 LEU HB2 H 1 1.956 0.01 . 2 . . . A 21 LEU HB2 . 25050 1 163 . 1 1 21 21 LEU HB3 H 1 1.308 0.01 . 2 . . . A 21 LEU HB3 . 25050 1 164 . 1 1 21 21 LEU HG H 1 1.749 0.01 . 1 . . . A 21 LEU HG . 25050 1 165 . 1 1 21 21 LEU HD11 H 1 0.823 0.01 . 1 . . . A 21 LEU HD11 . 25050 1 166 . 1 1 21 21 LEU HD12 H 1 0.823 0.01 . 1 . . . A 21 LEU HD12 . 25050 1 167 . 1 1 21 21 LEU HD13 H 1 0.823 0.01 . 1 . . . A 21 LEU HD13 . 25050 1 168 . 1 1 21 21 LEU HD21 H 1 0.745 0.01 . 1 . . . A 21 LEU HD21 . 25050 1 169 . 1 1 21 21 LEU HD22 H 1 0.745 0.01 . 1 . . . A 21 LEU HD22 . 25050 1 170 . 1 1 21 21 LEU HD23 H 1 0.745 0.01 . 1 . . . A 21 LEU HD23 . 25050 1 171 . 1 1 21 21 LEU CB C 13 42.127 0.1 . 1 . . . A 21 LEU CB . 25050 1 172 . 1 1 21 21 LEU CG C 13 26.331 0.1 . 1 . . . A 21 LEU CG . 25050 1 173 . 1 1 21 21 LEU CD1 C 13 24.055 0.1 . 1 . . . A 21 LEU CD1 . 25050 1 174 . 1 1 21 21 LEU CD2 C 13 22.035 0.1 . 1 . . . A 21 LEU CD2 . 25050 1 175 . 1 1 22 22 SER H H 1 9.351 0.01 . 1 . . . A 22 SER H . 25050 1 176 . 1 1 22 22 SER HA H 1 4.712 0.01 . 1 . . . A 22 SER HA . 25050 1 177 . 1 1 22 22 SER HB2 H 1 3.720 0.01 . 2 . . . A 22 SER HB2 . 25050 1 178 . 1 1 22 22 SER HB3 H 1 3.659 0.01 . 2 . . . A 22 SER HB3 . 25050 1 179 . 1 1 22 22 SER CB C 13 65.549 0.1 . 1 . . . A 22 SER CB . 25050 1 180 . 1 1 23 23 CYS H H 1 8.690 0.01 . 1 . . . A 23 CYS H . 25050 1 181 . 1 1 23 23 CYS HA H 1 4.888 0.01 . 1 . . . A 23 CYS HA . 25050 1 182 . 1 1 23 23 CYS HB2 H 1 3.016 0.01 . 1 . . . A 23 CYS HB2 . 25050 1 183 . 1 1 23 23 CYS HB3 H 1 3.016 0.01 . 1 . . . A 23 CYS HB3 . 25050 1 184 . 1 1 23 23 CYS CA C 13 54.909 0.1 . 1 . . . A 23 CYS CA . 25050 1 185 . 1 1 23 23 CYS CB C 13 39.453 0.1 . 1 . . . A 23 CYS CB . 25050 1 186 . 1 1 24 24 LYS H H 1 9.202 0.01 . 1 . . . A 24 LYS H . 25050 1 187 . 1 1 24 24 LYS HA H 1 4.868 0.01 . 1 . . . A 24 LYS HA . 25050 1 188 . 1 1 24 24 LYS HB2 H 1 1.673 0.01 . 1 . . . A 24 LYS HB2 . 25050 1 189 . 1 1 24 24 LYS HB3 H 1 1.825 0.01 . 1 . . . A 24 LYS HB3 . 25050 1 190 . 1 1 24 24 LYS HG2 H 1 1.355 0.01 . 1 . . . A 24 LYS HG2 . 25050 1 191 . 1 1 24 24 LYS HG3 H 1 1.355 0.01 . 1 . . . A 24 LYS HG3 . 25050 1 192 . 1 1 24 24 LYS HD2 H 1 1.622 0.01 . 1 . . . A 24 LYS HD2 . 25050 1 193 . 1 1 24 24 LYS HD3 H 1 1.622 0.01 . 1 . . . A 24 LYS HD3 . 25050 1 194 . 1 1 24 24 LYS HE2 H 1 2.968 0.01 . 1 . . . A 24 LYS HE2 . 25050 1 195 . 1 1 24 24 LYS HE3 H 1 2.968 0.01 . 1 . . . A 24 LYS HE3 . 25050 1 196 . 1 1 24 24 LYS CA C 13 54.213 0.1 . 1 . . . A 24 LYS CA . 25050 1 197 . 1 1 24 24 LYS CB C 13 36.333 0.1 . 1 . . . A 24 LYS CB . 25050 1 198 . 1 1 24 24 LYS CG C 13 24.118 0.1 . 1 . . . A 24 LYS CG . 25050 1 199 . 1 1 24 24 LYS CD C 13 28.018 0.1 . 1 . . . A 24 LYS CD . 25050 1 200 . 1 1 24 24 LYS CE C 13 41.636 0.1 . 1 . . . A 24 LYS CE . 25050 1 201 . 1 1 25 25 TYR H H 1 8.912 0.01 . 1 . . . A 25 TYR H . 25050 1 202 . 1 1 25 25 TYR HA H 1 4.167 0.01 . 1 . . . A 25 TYR HA . 25050 1 203 . 1 1 25 25 TYR HB2 H 1 2.828 0.01 . 1 . . . A 25 TYR HB2 . 25050 1 204 . 1 1 25 25 TYR HB3 H 1 2.828 0.01 . 1 . . . A 25 TYR HB3 . 25050 1 205 . 1 1 25 25 TYR HD1 H 1 6.796 0.01 . 1 . . . A 25 TYR HD1 . 25050 1 206 . 1 1 25 25 TYR HD2 H 1 6.796 0.01 . 1 . . . A 25 TYR HD2 . 25050 1 207 . 1 1 25 25 TYR HE1 H 1 6.595 0.01 . 1 . . . A 25 TYR HE1 . 25050 1 208 . 1 1 25 25 TYR HE2 H 1 6.595 0.01 . 1 . . . A 25 TYR HE2 . 25050 1 209 . 1 1 25 25 TYR CA C 13 59.208 0.1 . 1 . . . A 25 TYR CA . 25050 1 210 . 1 1 25 25 TYR CB C 13 37.979 0.1 . 1 . . . A 25 TYR CB . 25050 1 211 . 1 1 26 26 SER H H 1 8.099 0.01 . 1 . . . A 26 SER H . 25050 1 212 . 1 1 26 26 SER HA H 1 4.597 0.01 . 1 . . . A 26 SER HA . 25050 1 213 . 1 1 26 26 SER HB2 H 1 3.645 0.01 . 1 . . . A 26 SER HB2 . 25050 1 214 . 1 1 26 26 SER HB3 H 1 3.751 0.01 . 1 . . . A 26 SER HB3 . 25050 1 215 . 1 1 26 26 SER CB C 13 63.103 0.1 . 1 . . . A 26 SER CB . 25050 1 216 . 1 1 27 27 ILE H H 1 8.475 0.01 . 1 . . . A 27 ILE H . 25050 1 217 . 1 1 27 27 ILE HA H 1 3.795 0.01 . 1 . . . A 27 ILE HA . 25050 1 218 . 1 1 27 27 ILE HB H 1 1.844 0.01 . 1 . . . A 27 ILE HB . 25050 1 219 . 1 1 27 27 ILE HG12 H 1 1.656 0.01 . 2 . . . A 27 ILE HG12 . 25050 1 220 . 1 1 27 27 ILE HG13 H 1 1.308 0.01 . 2 . . . A 27 ILE HG13 . 25050 1 221 . 1 1 27 27 ILE HG21 H 1 0.967 0.01 . 1 . . . A 27 ILE HG21 . 25050 1 222 . 1 1 27 27 ILE HG22 H 1 0.967 0.01 . 1 . . . A 27 ILE HG22 . 25050 1 223 . 1 1 27 27 ILE HG23 H 1 0.967 0.01 . 1 . . . A 27 ILE HG23 . 25050 1 224 . 1 1 27 27 ILE HD11 H 1 0.994 0.01 . 1 . . . A 27 ILE HD11 . 25050 1 225 . 1 1 27 27 ILE HD12 H 1 0.994 0.01 . 1 . . . A 27 ILE HD12 . 25050 1 226 . 1 1 27 27 ILE HD13 H 1 0.994 0.01 . 1 . . . A 27 ILE HD13 . 25050 1 227 . 1 1 27 27 ILE CB C 13 37.740 0.1 . 1 . . . A 27 ILE CB . 25050 1 228 . 1 1 27 27 ILE CG1 C 13 28.179 0.1 . 1 . . . A 27 ILE CG1 . 25050 1 229 . 1 1 27 27 ILE CG2 C 13 16.499 0.1 . 1 . . . A 27 ILE CG2 . 25050 1 230 . 1 1 27 27 ILE CD1 C 13 13.182 0.1 . 1 . . . A 27 ILE CD1 . 25050 1 231 . 1 1 28 28 LYS H H 1 7.774 0.01 . 1 . . . A 28 LYS H . 25050 1 232 . 1 1 28 28 LYS HA H 1 4.040 0.01 . 1 . . . A 28 LYS HA . 25050 1 233 . 1 1 28 28 LYS HB2 H 1 1.662 0.01 . 1 . . . A 28 LYS HB2 . 25050 1 234 . 1 1 28 28 LYS HB3 H 1 1.662 0.01 . 1 . . . A 28 LYS HB3 . 25050 1 235 . 1 1 28 28 LYS HG2 H 1 1.417 0.01 . 2 . . . A 28 LYS HG2 . 25050 1 236 . 1 1 28 28 LYS HG3 H 1 1.343 0.01 . 2 . . . A 28 LYS HG3 . 25050 1 237 . 1 1 28 28 LYS HD2 H 1 1.625 0.01 . 2 . . . A 28 LYS HD2 . 25050 1 238 . 1 1 28 28 LYS HD3 H 1 1.669 0.01 . 2 . . . A 28 LYS HD3 . 25050 1 239 . 1 1 28 28 LYS HE2 H 1 2.939 0.01 . 1 . . . A 28 LYS HE2 . 25050 1 240 . 1 1 28 28 LYS HE3 H 1 2.939 0.01 . 1 . . . A 28 LYS HE3 . 25050 1 241 . 1 1 28 28 LYS CA C 13 57.634 0.1 . 1 . . . A 28 LYS CA . 25050 1 242 . 1 1 28 28 LYS CB C 13 31.955 0.1 . 1 . . . A 28 LYS CB . 25050 1 243 . 1 1 28 28 LYS CG C 13 24.444 0.1 . 1 . . . A 28 LYS CG . 25050 1 244 . 1 1 28 28 LYS CD C 13 28.608 0.1 . 1 . . . A 28 LYS CD . 25050 1 245 . 1 1 28 28 LYS CE C 13 41.488 0.1 . 1 . . . A 28 LYS CE . 25050 1 246 . 1 1 29 29 ARG H H 1 7.301 0.01 . 1 . . . A 29 ARG H . 25050 1 247 . 1 1 29 29 ARG HA H 1 4.195 0.01 . 1 . . . A 29 ARG HA . 25050 1 248 . 1 1 29 29 ARG HB2 H 1 1.300 0.01 . 2 . . . A 29 ARG HB2 . 25050 1 249 . 1 1 29 29 ARG HB3 H 1 1.862 0.01 . 2 . . . A 29 ARG HB3 . 25050 1 250 . 1 1 29 29 ARG HG2 H 1 1.448 0.01 . 2 . . . A 29 ARG HG2 . 25050 1 251 . 1 1 29 29 ARG HG3 H 1 1.590 0.01 . 2 . . . A 29 ARG HG3 . 25050 1 252 . 1 1 29 29 ARG HD2 H 1 3.130 0.01 . 2 . . . A 29 ARG HD2 . 25050 1 253 . 1 1 29 29 ARG HD3 H 1 3.009 0.01 . 2 . . . A 29 ARG HD3 . 25050 1 254 . 1 1 29 29 ARG CB C 13 30.228 0.1 . 1 . . . A 29 ARG CB . 25050 1 255 . 1 1 29 29 ARG CG C 13 26.040 0.1 . 1 . . . A 29 ARG CG . 25050 1 256 . 1 1 29 29 ARG CD C 13 41.788 0.1 . 1 . . . A 29 ARG CD . 25050 1 257 . 1 1 30 30 ASN H H 1 8.223 0.01 . 1 . . . A 30 ASN H . 25050 1 258 . 1 1 30 30 ASN HA H 1 4.192 0.01 . 1 . . . A 30 ASN HA . 25050 1 259 . 1 1 30 30 ASN HB2 H 1 3.226 0.01 . 2 . . . A 30 ASN HB2 . 25050 1 260 . 1 1 30 30 ASN HB3 H 1 2.636 0.01 . 2 . . . A 30 ASN HB3 . 25050 1 261 . 1 1 30 30 ASN HD21 H 1 7.587 0.01 . 2 . . . A 30 ASN HD21 . 25050 1 262 . 1 1 30 30 ASN HD22 H 1 6.905 0.01 . 2 . . . A 30 ASN HD22 . 25050 1 263 . 1 1 30 30 ASN CA C 13 54.629 0.1 . 1 . . . A 30 ASN CA . 25050 1 264 . 1 1 30 30 ASN CB C 13 36.462 0.1 . 1 . . . A 30 ASN CB . 25050 1 265 . 1 1 31 31 LEU H H 1 7.075 0.01 . 1 . . . A 31 LEU H . 25050 1 266 . 1 1 31 31 LEU HA H 1 4.559 0.01 . 1 . . . A 31 LEU HA . 25050 1 267 . 1 1 31 31 LEU HB2 H 1 1.271 0.01 . 1 . . . A 31 LEU HB2 . 25050 1 268 . 1 1 31 31 LEU HB3 H 1 1.624 0.01 . 1 . . . A 31 LEU HB3 . 25050 1 269 . 1 1 31 31 LEU HG H 1 1.576 0.01 . 1 . . . A 31 LEU HG . 25050 1 270 . 1 1 31 31 LEU HD11 H 1 0.824 0.01 . 2 . . . A 31 LEU HD11 . 25050 1 271 . 1 1 31 31 LEU HD12 H 1 0.824 0.01 . 2 . . . A 31 LEU HD12 . 25050 1 272 . 1 1 31 31 LEU HD13 H 1 0.824 0.01 . 2 . . . A 31 LEU HD13 . 25050 1 273 . 1 1 31 31 LEU HD21 H 1 0.718 0.01 . 2 . . . A 31 LEU HD21 . 25050 1 274 . 1 1 31 31 LEU HD22 H 1 0.718 0.01 . 2 . . . A 31 LEU HD22 . 25050 1 275 . 1 1 31 31 LEU HD23 H 1 0.718 0.01 . 2 . . . A 31 LEU HD23 . 25050 1 276 . 1 1 31 31 LEU CB C 13 46.311 0.1 . 1 . . . A 31 LEU CB . 25050 1 277 . 1 1 31 31 LEU CG C 13 25.083 0.1 . 1 . . . A 31 LEU CG . 25050 1 278 . 1 1 31 31 LEU CD1 C 13 25.536 0.1 . 1 . . . A 31 LEU CD1 . 25050 1 279 . 1 1 31 31 LEU CD2 C 13 24.371 0.1 . 1 . . . A 31 LEU CD2 . 25050 1 280 . 1 1 32 32 LYS H H 1 8.248 0.01 . 1 . . . A 32 LYS H . 25050 1 281 . 1 1 32 32 LYS HA H 1 4.734 0.01 . 1 . . . A 32 LYS HA . 25050 1 282 . 1 1 32 32 LYS HB2 H 1 1.489 0.01 . 2 . . . A 32 LYS HB2 . 25050 1 283 . 1 1 32 32 LYS HB3 H 1 1.667 0.01 . 2 . . . A 32 LYS HB3 . 25050 1 284 . 1 1 32 32 LYS HG2 H 1 1.163 0.01 . 2 . . . A 32 LYS HG2 . 25050 1 285 . 1 1 32 32 LYS HG3 H 1 0.986 0.01 . 2 . . . A 32 LYS HG3 . 25050 1 286 . 1 1 32 32 LYS HD2 H 1 1.430 0.01 . 1 . . . A 32 LYS HD2 . 25050 1 287 . 1 1 32 32 LYS HE2 H 1 2.318 0.01 . 1 . . . A 32 LYS HE2 . 25050 1 288 . 1 1 32 32 LYS HE3 H 1 2.318 0.01 . 1 . . . A 32 LYS HE3 . 25050 1 289 . 1 1 32 32 LYS CB C 13 31.938 0.1 . 1 . . . A 32 LYS CB . 25050 1 290 . 1 1 32 32 LYS CG C 13 28.693 0.1 . 1 . . . A 32 LYS CG . 25050 1 291 . 1 1 32 32 LYS CD C 13 31.942 0.1 . 1 . . . A 32 LYS CD . 25050 1 292 . 1 1 32 32 LYS CE C 13 41.009 0.1 . 1 . . . A 32 LYS CE . 25050 1 293 . 1 1 33 33 ILE H H 1 8.480 0.01 . 1 . . . A 33 ILE H . 25050 1 294 . 1 1 33 33 ILE HA H 1 4.992 0.01 . 1 . . . A 33 ILE HA . 25050 1 295 . 1 1 33 33 ILE HG12 H 1 1.316 0.01 . 1 . . . A 33 ILE HG12 . 25050 1 296 . 1 1 33 33 ILE HG13 H 1 1.316 0.01 . 1 . . . A 33 ILE HG13 . 25050 1 297 . 1 1 33 33 ILE HG21 H 1 0.528 0.01 . 1 . . . A 33 ILE HG21 . 25050 1 298 . 1 1 33 33 ILE HG22 H 1 0.528 0.01 . 1 . . . A 33 ILE HG22 . 25050 1 299 . 1 1 33 33 ILE HG23 H 1 0.528 0.01 . 1 . . . A 33 ILE HG23 . 25050 1 300 . 1 1 33 33 ILE HD11 H 1 0.727 0.01 . 1 . . . A 33 ILE HD11 . 25050 1 301 . 1 1 33 33 ILE HD12 H 1 0.727 0.01 . 1 . . . A 33 ILE HD12 . 25050 1 302 . 1 1 33 33 ILE HD13 H 1 0.727 0.01 . 1 . . . A 33 ILE HD13 . 25050 1 303 . 1 1 33 33 ILE CA C 13 58.504 0.1 . 1 . . . A 33 ILE CA . 25050 1 304 . 1 1 33 33 ILE CG1 C 13 28.277 0.1 . 1 . . . A 33 ILE CG1 . 25050 1 305 . 1 1 33 33 ILE CG2 C 13 17.579 0.1 . 1 . . . A 33 ILE CG2 . 25050 1 306 . 1 1 33 33 ILE CD1 C 13 13.512 0.1 . 1 . . . A 33 ILE CD1 . 25050 1 307 . 1 1 34 34 CYS H H 1 7.758 0.01 . 1 . . . A 34 CYS H . 25050 1 308 . 1 1 34 34 CYS HA H 1 5.108 0.01 . 1 . . . A 34 CYS HA . 25050 1 309 . 1 1 34 34 CYS HB2 H 1 3.012 0.01 . 2 . . . A 34 CYS HB2 . 25050 1 310 . 1 1 34 34 CYS HB3 H 1 2.599 0.01 . 2 . . . A 34 CYS HB3 . 25050 1 311 . 1 1 34 34 CYS CA C 13 54.418 0.1 . 1 . . . A 34 CYS CA . 25050 1 312 . 1 1 34 34 CYS CB C 13 39.191 0.1 . 1 . . . A 34 CYS CB . 25050 1 313 . 1 1 35 35 VAL H H 1 9.408 0.01 . 1 . . . A 35 VAL H . 25050 1 314 . 1 1 35 35 VAL HA H 1 4.354 0.01 . 1 . . . A 35 VAL HA . 25050 1 315 . 1 1 35 35 VAL HB H 1 2.195 0.01 . 1 . . . A 35 VAL HB . 25050 1 316 . 1 1 35 35 VAL HG11 H 1 0.938 0.01 . 1 . . . A 35 VAL HG11 . 25050 1 317 . 1 1 35 35 VAL HG12 H 1 0.938 0.01 . 1 . . . A 35 VAL HG12 . 25050 1 318 . 1 1 35 35 VAL HG13 H 1 0.938 0.01 . 1 . . . A 35 VAL HG13 . 25050 1 319 . 1 1 35 35 VAL HG21 H 1 0.938 0.01 . 1 . . . A 35 VAL HG21 . 25050 1 320 . 1 1 35 35 VAL HG22 H 1 0.938 0.01 . 1 . . . A 35 VAL HG22 . 25050 1 321 . 1 1 35 35 VAL HG23 H 1 0.938 0.01 . 1 . . . A 35 VAL HG23 . 25050 1 322 . 1 1 35 35 VAL CA C 13 62.445 0.1 . 1 . . . A 35 VAL CA . 25050 1 323 . 1 1 35 35 VAL CB C 13 35.083 0.1 . 1 . . . A 35 VAL CB . 25050 1 324 . 1 1 35 35 VAL CG1 C 13 21.759 0.1 . 1 . . . A 35 VAL CG1 . 25050 1 stop_ save_