data_4561 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4561 _Entry.Title ; Solution Structure of Imperatoxin A (IpTxa) from the scorpion P. imperator Determined by 1H-NMR Spectroscopy ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 1999-12-14 _Entry.Accession_date 1999-12-15 _Entry.Last_release_date 2006-01-23 _Entry.Original_release_date 2006-01-23 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Hikaru Hemmi . . . 4561 2 Raghava Sreekumar . . . 4561 3 Jeffery Walker . W. . 4561 4 Hector Valdivia . H. . 4561 5 John Markley . L. . 4561 6 William Westler . M. . 4561 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 4561 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 101 4561 '1H chemical shifts' 236 4561 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 . . 2006-01-23 1999-12-14 original author . 4561 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4561 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; Solution Structure of Imperatoxin A (IpTxa) from the scorpion P. imperator Determined by 1H-NMR Spectroscopy ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev Biochemistry _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 Hikaru Hemmi . . . 4561 1 2 Raghava Sreekumar . . . 4561 1 3 Jeffery Walker . W. . 4561 1 4 Hector Valdivia . H. . 4561 1 5 John Markley . L. . 4561 1 6 William Westler . M. . 4561 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_IpTxa _Assembly.Sf_category assembly _Assembly.Sf_framecode system_IpTxa _Assembly.Entry_ID 4561 _Assembly.ID 1 _Assembly.Name Imperatoxin _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 4561 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 IpTxa 1 $IpTxa . . . native . . . . . 4561 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID Imperatoxin system 4561 1 IpTxa abbreviation 4561 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_IpTxa _Entity.Sf_category entity _Entity.Sf_framecode IpTxa _Entity.Entry_ID 4561 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Imperatoxin _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 ; GDCLPHLKRCKADNDCCGKK CKRRGTNAEKRCR ; _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 33 _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 . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-24 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 1IE6 . "Solution Structure Of Imperatoxin A" . . . . . 100.00 33 100.00 100.00 1.47e-12 . . . . 4561 1 2 no SP P59868 . "RecName: Full=Imperatoxin-A; Short=IpTxa; AltName: Full=Imperatoxin activator" . . . . . 100.00 33 100.00 100.00 1.47e-12 . . . . 4561 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID Imperatoxin common 4561 1 IpTxa abbreviation 4561 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 . GLY . 4561 1 2 . ASP . 4561 1 3 . CYS . 4561 1 4 . LEU . 4561 1 5 . PRO . 4561 1 6 . HIS . 4561 1 7 . LEU . 4561 1 8 . LYS . 4561 1 9 . ARG . 4561 1 10 . CYS . 4561 1 11 . LYS . 4561 1 12 . ALA . 4561 1 13 . ASP . 4561 1 14 . ASN . 4561 1 15 . ASP . 4561 1 16 . CYS . 4561 1 17 . CYS . 4561 1 18 . GLY . 4561 1 19 . LYS . 4561 1 20 . LYS . 4561 1 21 . CYS . 4561 1 22 . LYS . 4561 1 23 . ARG . 4561 1 24 . ARG . 4561 1 25 . GLY . 4561 1 26 . THR . 4561 1 27 . ASN . 4561 1 28 . ALA . 4561 1 29 . GLU . 4561 1 30 . LYS . 4561 1 31 . ARG . 4561 1 32 . CYS . 4561 1 33 . ARG . 4561 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 4561 1 . ASP 2 2 4561 1 . CYS 3 3 4561 1 . LEU 4 4 4561 1 . PRO 5 5 4561 1 . HIS 6 6 4561 1 . LEU 7 7 4561 1 . LYS 8 8 4561 1 . ARG 9 9 4561 1 . CYS 10 10 4561 1 . LYS 11 11 4561 1 . ALA 12 12 4561 1 . ASP 13 13 4561 1 . ASN 14 14 4561 1 . ASP 15 15 4561 1 . CYS 16 16 4561 1 . CYS 17 17 4561 1 . GLY 18 18 4561 1 . LYS 19 19 4561 1 . LYS 20 20 4561 1 . CYS 21 21 4561 1 . LYS 22 22 4561 1 . ARG 23 23 4561 1 . ARG 24 24 4561 1 . GLY 25 25 4561 1 . THR 26 26 4561 1 . ASN 27 27 4561 1 . ALA 28 28 4561 1 . GLU 29 29 4561 1 . LYS 30 30 4561 1 . ARG 31 31 4561 1 . CYS 32 32 4561 1 . ARG 33 33 4561 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 4561 _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 $IpTxa . 55084 . . 'Pandinus imperator' 'Pandinus imperator' . . Eukaryota Metazoa Pandinus imperator . . . . . . . . . . . . . . . . . . . . . 4561 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 4561 _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 $IpTxa . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4561 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 4561 _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 Imperatoxin . . . 1 $IpTxa . . 4.0 . . mM . . . . 4561 1 stop_ save_ ####################### # Sample conditions # ####################### save_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode cond_1 _Sample_condition_list.Entry_ID 4561 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 2.6 0.1 pH 4561 1 temperature 300 0.1 K 4561 1 stop_ save_ ############################ # Computer software used # ############################ save_FELIX _Software.Sf_category software _Software.Sf_framecode FELIX _Software.Entry_ID 4561 _Software.ID 1 _Software.Name FELIX _Software.Version . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 4561 1 stop_ save_ save_Sparky _Software.Sf_category software _Software.Sf_framecode Sparky _Software.Entry_ID 4561 _Software.ID 2 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'peak assignment' 4561 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer1 _NMR_spectrometer.Entry_ID 4561 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer2 _NMR_spectrometer.Entry_ID 4561 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer3 _NMR_spectrometer.Entry_ID 4561 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 4561 _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_spectrometer1 Bruker DMX . 500 . . . 4561 1 2 NMR_spectrometer2 Bruker DMX . 600 . . . 4561 1 3 NMR_spectrometer3 Bruker DMX . 750 . . . 4561 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 4561 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '1H-1H NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4561 1 2 '1H-1H TOCSY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4561 1 3 DQF-COSY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4561 1 4 E-COSY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4561 1 5 ROESY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4561 1 6 '1H-13C HSQC' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4561 1 7 '1H-13C HSQCTOCSY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4561 1 stop_ save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 4561 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '1H-1H NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 4561 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '1H-1H TOCSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 4561 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name DQF-COSY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4 _NMR_spec_expt.Entry_ID 4561 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name E-COSY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_5 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_5 _NMR_spec_expt.Entry_ID 4561 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name ROESY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_6 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_6 _NMR_spec_expt.Entry_ID 4561 _NMR_spec_expt.ID 6 _NMR_spec_expt.Name '1H-13C HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_7 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_7 _NMR_spec_expt.Entry_ID 4561 _NMR_spec_expt.ID 7 _NMR_spec_expt.Name '1H-13C HSQCTOCSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 4561 _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 C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . . . . . . . 4561 1 H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . . . . . 4561 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 4561 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $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 $sample_1 . 4561 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 GLY HA2 H 1 3.89 . . 1 . . . . . . . . 4561 1 2 . 1 1 1 1 GLY HA3 H 1 3.89 . . 1 . . . . . . . . 4561 1 3 . 1 1 1 1 GLY CA C 13 43.37 . . 1 . . . . . . . . 4561 1 4 . 1 1 2 2 ASP H H 1 8.80 . . 1 . . . . . . . . 4561 1 5 . 1 1 2 2 ASP HA H 1 4.87 . . 1 . . . . . . . . 4561 1 6 . 1 1 2 2 ASP HB2 H 1 2.85 . . 1 . . . . . . . . 4561 1 7 . 1 1 2 2 ASP HB3 H 1 2.96 . . 1 . . . . . . . . 4561 1 8 . 1 1 2 2 ASP CA C 13 52.71 . . 1 . . . . . . . . 4561 1 9 . 1 1 2 2 ASP CB C 13 38.77 . . 1 . . . . . . . . 4561 1 10 . 1 1 3 3 CYS H H 1 8.31 . . 1 . . . . . . . . 4561 1 11 . 1 1 3 3 CYS HA H 1 4.76 . . 1 . . . . . . . . 4561 1 12 . 1 1 3 3 CYS HB2 H 1 2.93 . . 1 . . . . . . . . 4561 1 13 . 1 1 3 3 CYS HB3 H 1 3.20 . . 1 . . . . . . . . 4561 1 14 . 1 1 3 3 CYS CA C 13 52.51 . . 1 . . . . . . . . 4561 1 15 . 1 1 3 3 CYS CB C 13 41.72 . . 1 . . . . . . . . 4561 1 16 . 1 1 4 4 LEU H H 1 9.24 . . 1 . . . . . . . . 4561 1 17 . 1 1 4 4 LEU HA H 1 4.87 . . 1 . . . . . . . . 4561 1 18 . 1 1 4 4 LEU HB2 H 1 2.21 . . 1 . . . . . . . . 4561 1 19 . 1 1 4 4 LEU HB3 H 1 1.36 . . 1 . . . . . . . . 4561 1 20 . 1 1 4 4 LEU HG H 1 1.88 . . 1 . . . . . . . . 4561 1 21 . 1 1 4 4 LEU HD11 H 1 0.96 . . 2 . . . . . . . . 4561 1 22 . 1 1 4 4 LEU HD12 H 1 0.96 . . 2 . . . . . . . . 4561 1 23 . 1 1 4 4 LEU HD13 H 1 0.96 . . 2 . . . . . . . . 4561 1 24 . 1 1 4 4 LEU HD21 H 1 0.99 . . 2 . . . . . . . . 4561 1 25 . 1 1 4 4 LEU HD22 H 1 0.99 . . 2 . . . . . . . . 4561 1 26 . 1 1 4 4 LEU HD23 H 1 0.99 . . 2 . . . . . . . . 4561 1 27 . 1 1 4 4 LEU CA C 13 52.95 . . 1 . . . . . . . . 4561 1 28 . 1 1 4 4 LEU CB C 13 43.51 . . 1 . . . . . . . . 4561 1 29 . 1 1 4 4 LEU CG C 13 26.42 . . 1 . . . . . . . . 4561 1 30 . 1 1 4 4 LEU CD1 C 13 22.61 . . 2 . . . . . . . . 4561 1 31 . 1 1 4 4 LEU CD2 C 13 26.40 . . 2 . . . . . . . . 4561 1 32 . 1 1 5 5 PRO HA H 1 4.58 . . 1 . . . . . . . . 4561 1 33 . 1 1 5 5 PRO HB2 H 1 2.19 . . 2 . . . . . . . . 4561 1 34 . 1 1 5 5 PRO HB3 H 1 2.37 . . 2 . . . . . . . . 4561 1 35 . 1 1 5 5 PRO HG2 H 1 1.86 . . 2 . . . . . . . . 4561 1 36 . 1 1 5 5 PRO HG3 H 1 2.18 . . 2 . . . . . . . . 4561 1 37 . 1 1 5 5 PRO HD2 H 1 3.66 . . 2 . . . . . . . . 4561 1 38 . 1 1 5 5 PRO HD3 H 1 4.01 . . 2 . . . . . . . . 4561 1 39 . 1 1 5 5 PRO CA C 13 61.80 . . 1 . . . . . . . . 4561 1 40 . 1 1 5 5 PRO CB C 13 33.73 . . 1 . . . . . . . . 4561 1 41 . 1 1 5 5 PRO CG C 13 26.87 . . 1 . . . . . . . . 4561 1 42 . 1 1 5 5 PRO CD C 13 51.42 . . 1 . . . . . . . . 4561 1 43 . 1 1 6 6 HIS H H 1 8.19 . . 1 . . . . . . . . 4561 1 44 . 1 1 6 6 HIS HA H 1 4.09 . . 1 . . . . . . . . 4561 1 45 . 1 1 6 6 HIS HB2 H 1 3.13 . . 2 . . . . . . . . 4561 1 46 . 1 1 6 6 HIS HB3 H 1 3.25 . . 2 . . . . . . . . 4561 1 47 . 1 1 6 6 HIS HD2 H 1 7.39 . . 1 . . . . . . . . 4561 1 48 . 1 1 6 6 HIS HE1 H 1 8.74 . . 1 . . . . . . . . 4561 1 49 . 1 1 6 6 HIS CA C 13 57.22 . . 1 . . . . . . . . 4561 1 50 . 1 1 6 6 HIS CB C 13 29.28 . . 1 . . . . . . . . 4561 1 51 . 1 1 7 7 LEU H H 1 9.51 . . 1 . . . . . . . . 4561 1 52 . 1 1 7 7 LEU HA H 1 3.55 . . 1 . . . . . . . . 4561 1 53 . 1 1 7 7 LEU HB2 H 1 2.03 . . 1 . . . . . . . . 4561 1 54 . 1 1 7 7 LEU HB3 H 1 1.59 . . 1 . . . . . . . . 4561 1 55 . 1 1 7 7 LEU HG H 1 0.50 . . 1 . . . . . . . . 4561 1 56 . 1 1 7 7 LEU HD11 H 1 0.66 . . 2 . . . . . . . . 4561 1 57 . 1 1 7 7 LEU HD12 H 1 0.66 . . 2 . . . . . . . . 4561 1 58 . 1 1 7 7 LEU HD13 H 1 0.66 . . 2 . . . . . . . . 4561 1 59 . 1 1 7 7 LEU HD21 H 1 0.77 . . 2 . . . . . . . . 4561 1 60 . 1 1 7 7 LEU HD22 H 1 0.77 . . 2 . . . . . . . . 4561 1 61 . 1 1 7 7 LEU HD23 H 1 0.77 . . 2 . . . . . . . . 4561 1 62 . 1 1 7 7 LEU CA C 13 57.52 . . 1 . . . . . . . . 4561 1 63 . 1 1 7 7 LEU CB C 13 39.15 . . 1 . . . . . . . . 4561 1 64 . 1 1 7 7 LEU CG C 13 26.88 . . 1 . . . . . . . . 4561 1 65 . 1 1 7 7 LEU CD1 C 13 22.35 . . 2 . . . . . . . . 4561 1 66 . 1 1 7 7 LEU CD2 C 13 25.00 . . 2 . . . . . . . . 4561 1 67 . 1 1 8 8 LYS H H 1 7.48 . . 1 . . . . . . . . 4561 1 68 . 1 1 8 8 LYS HA H 1 4.35 . . 1 . . . . . . . . 4561 1 69 . 1 1 8 8 LYS HB2 H 1 1.86 . . 2 . . . . . . . . 4561 1 70 . 1 1 8 8 LYS HB3 H 1 1.93 . . 2 . . . . . . . . 4561 1 71 . 1 1 8 8 LYS HG2 H 1 1.45 . . 2 . . . . . . . . 4561 1 72 . 1 1 8 8 LYS HG3 H 1 1.58 . . 2 . . . . . . . . 4561 1 73 . 1 1 8 8 LYS HD2 H 1 1.74 . . 1 . . . . . . . . 4561 1 74 . 1 1 8 8 LYS HD3 H 1 1.74 . . 1 . . . . . . . . 4561 1 75 . 1 1 8 8 LYS HE2 H 1 2.97 . . 2 . . . . . . . . 4561 1 76 . 1 1 8 8 LYS HE3 H 1 3.03 . . 2 . . . . . . . . 4561 1 77 . 1 1 8 8 LYS HZ1 H 1 7.65 . . 1 . . . . . . . . 4561 1 78 . 1 1 8 8 LYS HZ2 H 1 7.65 . . 1 . . . . . . . . 4561 1 79 . 1 1 8 8 LYS HZ3 H 1 7.65 . . 1 . . . . . . . . 4561 1 80 . 1 1 8 8 LYS CA C 13 55.18 . . 1 . . . . . . . . 4561 1 81 . 1 1 8 8 LYS CB C 13 32.84 . . 1 . . . . . . . . 4561 1 82 . 1 1 8 8 LYS CG C 13 25.12 . . 1 . . . . . . . . 4561 1 83 . 1 1 8 8 LYS CD C 13 28.17 . . 1 . . . . . . . . 4561 1 84 . 1 1 8 8 LYS CE C 13 42.34 . . 1 . . . . . . . . 4561 1 85 . 1 1 9 9 ARG H H 1 8.54 . . 1 . . . . . . . . 4561 1 86 . 1 1 9 9 ARG HA H 1 4.63 . . 1 . . . . . . . . 4561 1 87 . 1 1 9 9 ARG HB2 H 1 1.85 . . 1 . . . . . . . . 4561 1 88 . 1 1 9 9 ARG HB3 H 1 1.93 . . 1 . . . . . . . . 4561 1 89 . 1 1 9 9 ARG HG2 H 1 1.53 . . 2 . . . . . . . . 4561 1 90 . 1 1 9 9 ARG HG3 H 1 1.87 . . 2 . . . . . . . . 4561 1 91 . 1 1 9 9 ARG HD2 H 1 3.18 . . 1 . . . . . . . . 4561 1 92 . 1 1 9 9 ARG HD3 H 1 3.18 . . 1 . . . . . . . . 4561 1 93 . 1 1 9 9 ARG HE H 1 7.31 . . 1 . . . . . . . . 4561 1 94 . 1 1 9 9 ARG CA C 13 57.31 . . 1 . . . . . . . . 4561 1 95 . 1 1 9 9 ARG CB C 13 30.41 . . 1 . . . . . . . . 4561 1 96 . 1 1 9 9 ARG CG C 13 27.80 . . 1 . . . . . . . . 4561 1 97 . 1 1 9 9 ARG CD C 13 43.52 . . 1 . . . . . . . . 4561 1 98 . 1 1 10 10 CYS H H 1 7.77 . . 1 . . . . . . . . 4561 1 99 . 1 1 10 10 CYS HA H 1 4.94 . . 1 . . . . . . . . 4561 1 100 . 1 1 10 10 CYS HB2 H 1 3.08 . . 2 . . . . . . . . 4561 1 101 . 1 1 10 10 CYS HB3 H 1 3.15 . . 2 . . . . . . . . 4561 1 102 . 1 1 10 10 CYS CA C 13 53.17 . . 1 . . . . . . . . 4561 1 103 . 1 1 10 10 CYS CB C 13 48.78 . . 1 . . . . . . . . 4561 1 104 . 1 1 11 11 LYS H H 1 8.76 . . 1 . . . . . . . . 4561 1 105 . 1 1 11 11 LYS HA H 1 4.40 . . 1 . . . . . . . . 4561 1 106 . 1 1 11 11 LYS HB2 H 1 1.84 . . 1 . . . . . . . . 4561 1 107 . 1 1 11 11 LYS HB3 H 1 1.84 . . 1 . . . . . . . . 4561 1 108 . 1 1 11 11 LYS HG2 H 1 1.30 . . 2 . . . . . . . . 4561 1 109 . 1 1 11 11 LYS HG3 H 1 1.41 . . 2 . . . . . . . . 4561 1 110 . 1 1 11 11 LYS HD2 H 1 1.69 . . 1 . . . . . . . . 4561 1 111 . 1 1 11 11 LYS HD3 H 1 1.69 . . 1 . . . . . . . . 4561 1 112 . 1 1 11 11 LYS HE2 H 1 2.98 . . 1 . . . . . . . . 4561 1 113 . 1 1 11 11 LYS HE3 H 1 2.98 . . 1 . . . . . . . . 4561 1 114 . 1 1 11 11 LYS HZ1 H 1 7.53 . . 1 . . . . . . . . 4561 1 115 . 1 1 11 11 LYS HZ2 H 1 7.53 . . 1 . . . . . . . . 4561 1 116 . 1 1 11 11 LYS HZ3 H 1 7.53 . . 1 . . . . . . . . 4561 1 117 . 1 1 11 11 LYS CA C 13 56.93 . . 1 . . . . . . . . 4561 1 118 . 1 1 11 11 LYS CB C 13 34.44 . . 1 . . . . . . . . 4561 1 119 . 1 1 11 11 LYS CG C 13 25.35 . . 1 . . . . . . . . 4561 1 120 . 1 1 11 11 LYS CD C 13 29.22 . . 1 . . . . . . . . 4561 1 121 . 1 1 11 11 LYS CE C 13 42.03 . . 1 . . . . . . . . 4561 1 122 . 1 1 12 12 ALA H H 1 7.88 . . 1 . . . . . . . . 4561 1 123 . 1 1 12 12 ALA HA H 1 4.60 . . 1 . . . . . . . . 4561 1 124 . 1 1 12 12 ALA HB1 H 1 1.39 . . 1 . . . . . . . . 4561 1 125 . 1 1 12 12 ALA HB2 H 1 1.39 . . 1 . . . . . . . . 4561 1 126 . 1 1 12 12 ALA HB3 H 1 1.39 . . 1 . . . . . . . . 4561 1 127 . 1 1 12 12 ALA CA C 13 50.55 . . 1 . . . . . . . . 4561 1 128 . 1 1 12 12 ALA CB C 13 22.18 . . 1 . . . . . . . . 4561 1 129 . 1 1 13 13 ASP H H 1 8.94 . . 1 . . . . . . . . 4561 1 130 . 1 1 13 13 ASP HA H 1 3.96 . . 1 . . . . . . . . 4561 1 131 . 1 1 13 13 ASP HB2 H 1 2.66 . . 1 . . . . . . . . 4561 1 132 . 1 1 13 13 ASP HB3 H 1 2.79 . . 1 . . . . . . . . 4561 1 133 . 1 1 13 13 ASP CA C 13 58.40 . . 1 . . . . . . . . 4561 1 134 . 1 1 13 13 ASP CB C 13 39.65 . . 1 . . . . . . . . 4561 1 135 . 1 1 14 14 ASN H H 1 8.58 . . 1 . . . . . . . . 4561 1 136 . 1 1 14 14 ASN HA H 1 4.43 . . 1 . . . . . . . . 4561 1 137 . 1 1 14 14 ASN HB2 H 1 2.83 . . 1 . . . . . . . . 4561 1 138 . 1 1 14 14 ASN HB3 H 1 2.83 . . 1 . . . . . . . . 4561 1 139 . 1 1 14 14 ASN HD21 H 1 6.87 . . 4 . . . . . . . . 4561 1 140 . 1 1 14 14 ASN HD22 H 1 7.58 . . 4 . . . . . . . . 4561 1 141 . 1 1 14 14 ASN CA C 13 55.00 . . 1 . . . . . . . . 4561 1 142 . 1 1 14 14 ASN CB C 13 37.48 . . 1 . . . . . . . . 4561 1 143 . 1 1 15 15 ASP H H 1 7.89 . . 1 . . . . . . . . 4561 1 144 . 1 1 15 15 ASP HA H 1 4.49 . . 1 . . . . . . . . 4561 1 145 . 1 1 15 15 ASP HB2 H 1 3.08 . . 1 . . . . . . . . 4561 1 146 . 1 1 15 15 ASP HB3 H 1 2.99 . . 1 . . . . . . . . 4561 1 147 . 1 1 15 15 ASP CA C 13 56.00 . . 1 . . . . . . . . 4561 1 148 . 1 1 15 15 ASP CB C 13 41.62 . . 1 . . . . . . . . 4561 1 149 . 1 1 16 16 CYS H H 1 7.85 . . 1 . . . . . . . . 4561 1 150 . 1 1 16 16 CYS HA H 1 4.99 . . 1 . . . . . . . . 4561 1 151 . 1 1 16 16 CYS HB2 H 1 2.76 . . 1 . . . . . . . . 4561 1 152 . 1 1 16 16 CYS HB3 H 1 3.50 . . 1 . . . . . . . . 4561 1 153 . 1 1 16 16 CYS CA C 13 54.70 . . 1 . . . . . . . . 4561 1 154 . 1 1 16 16 CYS CB C 13 39.88 . . 1 . . . . . . . . 4561 1 155 . 1 1 17 17 CYS H H 1 10.18 . . 1 . . . . . . . . 4561 1 156 . 1 1 17 17 CYS HA H 1 4.53 . . 1 . . . . . . . . 4561 1 157 . 1 1 17 17 CYS HB2 H 1 2.75 . . 1 . . . . . . . . 4561 1 158 . 1 1 17 17 CYS HB3 H 1 3.23 . . 1 . . . . . . . . 4561 1 159 . 1 1 17 17 CYS CA C 13 57.52 . . 1 . . . . . . . . 4561 1 160 . 1 1 17 17 CYS CB C 13 38.19 . . 1 . . . . . . . . 4561 1 161 . 1 1 18 18 GLY H H 1 9.13 . . 1 . . . . . . . . 4561 1 162 . 1 1 18 18 GLY HA2 H 1 3.76 . . 2 . . . . . . . . 4561 1 163 . 1 1 18 18 GLY HA3 H 1 4.17 . . 2 . . . . . . . . 4561 1 164 . 1 1 18 18 GLY CA C 13 45.63 . . 1 . . . . . . . . 4561 1 165 . 1 1 19 19 LYS H H 1 7.43 . . 1 . . . . . . . . 4561 1 166 . 1 1 19 19 LYS HA H 1 4.20 . . 1 . . . . . . . . 4561 1 167 . 1 1 19 19 LYS HB2 H 1 1.99 . . 1 . . . . . . . . 4561 1 168 . 1 1 19 19 LYS HB3 H 1 1.99 . . 1 . . . . . . . . 4561 1 169 . 1 1 19 19 LYS HG2 H 1 1.29 . . 1 . . . . . . . . 4561 1 170 . 1 1 19 19 LYS HG3 H 1 1.29 . . 1 . . . . . . . . 4561 1 171 . 1 1 19 19 LYS HD2 H 1 1.62 . . 2 . . . . . . . . 4561 1 172 . 1 1 19 19 LYS HD3 H 1 1.82 . . 2 . . . . . . . . 4561 1 173 . 1 1 19 19 LYS HE2 H 1 3.06 . . 1 . . . . . . . . 4561 1 174 . 1 1 19 19 LYS HE3 H 1 3.06 . . 1 . . . . . . . . 4561 1 175 . 1 1 19 19 LYS HZ1 H 1 7.54 . . 1 . . . . . . . . 4561 1 176 . 1 1 19 19 LYS HZ2 H 1 7.54 . . 1 . . . . . . . . 4561 1 177 . 1 1 19 19 LYS HZ3 H 1 7.54 . . 1 . . . . . . . . 4561 1 178 . 1 1 19 19 LYS CA C 13 56.88 . . 1 . . . . . . . . 4561 1 179 . 1 1 19 19 LYS CB C 13 29.95 . . 1 . . . . . . . . 4561 1 180 . 1 1 19 19 LYS CG C 13 25.50 . . 1 . . . . . . . . 4561 1 181 . 1 1 19 19 LYS CD C 13 28.86 . . 1 . . . . . . . . 4561 1 182 . 1 1 19 19 LYS CE C 13 42.64 . . 1 . . . . . . . . 4561 1 183 . 1 1 20 20 LYS H H 1 7.82 . . 1 . . . . . . . . 4561 1 184 . 1 1 20 20 LYS HA H 1 4.55 . . 1 . . . . . . . . 4561 1 185 . 1 1 20 20 LYS HB2 H 1 1.45 . . 2 . . . . . . . . 4561 1 186 . 1 1 20 20 LYS HB3 H 1 1.77 . . 2 . . . . . . . . 4561 1 187 . 1 1 20 20 LYS HG2 H 1 1.28 . . 2 . . . . . . . . 4561 1 188 . 1 1 20 20 LYS HG3 H 1 1.39 . . 2 . . . . . . . . 4561 1 189 . 1 1 20 20 LYS HD2 H 1 1.56 . . 1 . . . . . . . . 4561 1 190 . 1 1 20 20 LYS HD3 H 1 1.56 . . 1 . . . . . . . . 4561 1 191 . 1 1 20 20 LYS HE2 H 1 2.96 . . 1 . . . . . . . . 4561 1 192 . 1 1 20 20 LYS HE3 H 1 2.96 . . 1 . . . . . . . . 4561 1 193 . 1 1 20 20 LYS HZ1 H 1 7.54 . . 1 . . . . . . . . 4561 1 194 . 1 1 20 20 LYS HZ2 H 1 7.54 . . 1 . . . . . . . . 4561 1 195 . 1 1 20 20 LYS HZ3 H 1 7.54 . . 1 . . . . . . . . 4561 1 196 . 1 1 20 20 LYS CA C 13 54.89 . . 1 . . . . . . . . 4561 1 197 . 1 1 20 20 LYS CB C 13 34.64 . . 1 . . . . . . . . 4561 1 198 . 1 1 20 20 LYS CG C 13 24.12 . . 1 . . . . . . . . 4561 1 199 . 1 1 20 20 LYS CD C 13 29.28 . . 1 . . . . . . . . 4561 1 200 . 1 1 20 20 LYS CE C 13 42.11 . . 1 . . . . . . . . 4561 1 201 . 1 1 21 21 CYS H H 1 9.23 . . 1 . . . . . . . . 4561 1 202 . 1 1 21 21 CYS HA H 1 4.98 . . 1 . . . . . . . . 4561 1 203 . 1 1 21 21 CYS HB2 H 1 2.94 . . 1 . . . . . . . . 4561 1 204 . 1 1 21 21 CYS HB3 H 1 2.81 . . 1 . . . . . . . . 4561 1 205 . 1 1 21 21 CYS CA C 13 55.35 . . 1 . . . . . . . . 4561 1 206 . 1 1 21 21 CYS CB C 13 39.41 . . 1 . . . . . . . . 4561 1 207 . 1 1 22 22 LYS H H 1 8.34 . . 1 . . . . . . . . 4561 1 208 . 1 1 22 22 LYS HA H 1 4.99 . . 1 . . . . . . . . 4561 1 209 . 1 1 22 22 LYS HB2 H 1 1.64 . . 1 . . . . . . . . 4561 1 210 . 1 1 22 22 LYS HB3 H 1 1.97 . . 1 . . . . . . . . 4561 1 211 . 1 1 22 22 LYS HG2 H 1 1.32 . . 2 . . . . . . . . 4561 1 212 . 1 1 22 22 LYS HG3 H 1 1.39 . . 2 . . . . . . . . 4561 1 213 . 1 1 22 22 LYS HD2 H 1 1.67 . . 2 . . . . . . . . 4561 1 214 . 1 1 22 22 LYS HD3 H 1 1.74 . . 2 . . . . . . . . 4561 1 215 . 1 1 22 22 LYS HE2 H 1 2.92 . . 2 . . . . . . . . 4561 1 216 . 1 1 22 22 LYS HE3 H 1 3.01 . . 2 . . . . . . . . 4561 1 217 . 1 1 22 22 LYS HZ1 H 1 7.52 . . 1 . . . . . . . . 4561 1 218 . 1 1 22 22 LYS HZ2 H 1 7.52 . . 1 . . . . . . . . 4561 1 219 . 1 1 22 22 LYS HZ3 H 1 7.52 . . 1 . . . . . . . . 4561 1 220 . 1 1 22 22 LYS CA C 13 54.41 . . 1 . . . . . . . . 4561 1 221 . 1 1 22 22 LYS CB C 13 37.86 . . 1 . . . . . . . . 4561 1 222 . 1 1 22 22 LYS CG C 13 24.53 . . 1 . . . . . . . . 4561 1 223 . 1 1 22 22 LYS CD C 13 28.98 . . 1 . . . . . . . . 4561 1 224 . 1 1 22 22 LYS CE C 13 42.11 . . 1 . . . . . . . . 4561 1 225 . 1 1 23 23 ARG H H 1 9.09 . . 1 . . . . . . . . 4561 1 226 . 1 1 23 23 ARG HA H 1 4.61 . . 1 . . . . . . . . 4561 1 227 . 1 1 23 23 ARG HB2 H 1 1.73 . . 1 . . . . . . . . 4561 1 228 . 1 1 23 23 ARG HB3 H 1 1.73 . . 1 . . . . . . . . 4561 1 229 . 1 1 23 23 ARG HG2 H 1 1.52 . . 1 . . . . . . . . 4561 1 230 . 1 1 23 23 ARG HG3 H 1 1.52 . . 1 . . . . . . . . 4561 1 231 . 1 1 23 23 ARG HD2 H 1 3.17 . . 1 . . . . . . . . 4561 1 232 . 1 1 23 23 ARG HD3 H 1 3.17 . . 1 . . . . . . . . 4561 1 233 . 1 1 23 23 ARG HE H 1 7.01 . . 1 . . . . . . . . 4561 1 234 . 1 1 23 23 ARG CA C 13 55.64 . . 1 . . . . . . . . 4561 1 235 . 1 1 23 23 ARG CB C 13 31.69 . . 1 . . . . . . . . 4561 1 236 . 1 1 23 23 ARG CG C 13 26.99 . . 1 . . . . . . . . 4561 1 237 . 1 1 23 23 ARG CD C 13 43.81 . . 1 . . . . . . . . 4561 1 238 . 1 1 24 24 ARG H H 1 8.66 . . 1 . . . . . . . . 4561 1 239 . 1 1 24 24 ARG HA H 1 4.49 . . 1 . . . . . . . . 4561 1 240 . 1 1 24 24 ARG HB2 H 1 1.58 . . 2 . . . . . . . . 4561 1 241 . 1 1 24 24 ARG HB3 H 1 1.77 . . 2 . . . . . . . . 4561 1 242 . 1 1 24 24 ARG HG2 H 1 1.61 . . 1 . . . . . . . . 4561 1 243 . 1 1 24 24 ARG HG3 H 1 1.61 . . 1 . . . . . . . . 4561 1 244 . 1 1 24 24 ARG HD2 H 1 3.14 . . 1 . . . . . . . . 4561 1 245 . 1 1 24 24 ARG HD3 H 1 3.14 . . 1 . . . . . . . . 4561 1 246 . 1 1 24 24 ARG HE H 1 7.24 . . 1 . . . . . . . . 4561 1 247 . 1 1 24 24 ARG CA C 13 55.70 . . 1 . . . . . . . . 4561 1 248 . 1 1 24 24 ARG CB C 13 31.98 . . 1 . . . . . . . . 4561 1 249 . 1 1 24 24 ARG CG C 13 27.17 . . 1 . . . . . . . . 4561 1 250 . 1 1 24 24 ARG CD C 13 43.34 . . 1 . . . . . . . . 4561 1 251 . 1 1 25 25 GLY H H 1 8.56 . . 1 . . . . . . . . 4561 1 252 . 1 1 25 25 GLY HA2 H 1 3.88 . . 2 . . . . . . . . 4561 1 253 . 1 1 25 25 GLY HA3 H 1 4.16 . . 2 . . . . . . . . 4561 1 254 . 1 1 25 25 GLY CA C 13 45.51 . . 1 . . . . . . . . 4561 1 255 . 1 1 26 26 THR H H 1 8.49 . . 1 . . . . . . . . 4561 1 256 . 1 1 26 26 THR HA H 1 4.15 . . 1 . . . . . . . . 4561 1 257 . 1 1 26 26 THR HB H 1 4.36 . . 1 . . . . . . . . 4561 1 258 . 1 1 26 26 THR HG21 H 1 1.22 . . 1 . . . . . . . . 4561 1 259 . 1 1 26 26 THR HG22 H 1 1.22 . . 1 . . . . . . . . 4561 1 260 . 1 1 26 26 THR HG23 H 1 1.22 . . 1 . . . . . . . . 4561 1 261 . 1 1 26 26 THR CA C 13 62.85 . . 1 . . . . . . . . 4561 1 262 . 1 1 26 26 THR CB C 13 68.79 . . 1 . . . . . . . . 4561 1 263 . 1 1 26 26 THR CG2 C 13 21.66 . . 1 . . . . . . . . 4561 1 264 . 1 1 27 27 ASN H H 1 8.18 . . 1 . . . . . . . . 4561 1 265 . 1 1 27 27 ASN HA H 1 4.64 . . 1 . . . . . . . . 4561 1 266 . 1 1 27 27 ASN HB2 H 1 2.90 . . 1 . . . . . . . . 4561 1 267 . 1 1 27 27 ASN HB3 H 1 2.93 . . 1 . . . . . . . . 4561 1 268 . 1 1 27 27 ASN HD21 H 1 6.96 . . 2 . . . . . . . . 4561 1 269 . 1 1 27 27 ASN HD22 H 1 7.68 . . 2 . . . . . . . . 4561 1 270 . 1 1 27 27 ASN CA C 13 53.71 . . 1 . . . . . . . . 4561 1 271 . 1 1 27 27 ASN CB C 13 39.23 . . 1 . . . . . . . . 4561 1 272 . 1 1 28 28 ALA H H 1 8.33 . . 1 . . . . . . . . 4561 1 273 . 1 1 28 28 ALA HA H 1 4.16 . . 1 . . . . . . . . 4561 1 274 . 1 1 28 28 ALA HB1 H 1 1.42 . . 1 . . . . . . . . 4561 1 275 . 1 1 28 28 ALA HB2 H 1 1.42 . . 1 . . . . . . . . 4561 1 276 . 1 1 28 28 ALA HB3 H 1 1.42 . . 1 . . . . . . . . 4561 1 277 . 1 1 28 28 ALA CA C 13 53.01 . . 1 . . . . . . . . 4561 1 278 . 1 1 28 28 ALA CB C 13 19.84 . . 1 . . . . . . . . 4561 1 279 . 1 1 29 29 GLU H H 1 8.18 . . 1 . . . . . . . . 4561 1 280 . 1 1 29 29 GLU HA H 1 4.23 . . 1 . . . . . . . . 4561 1 281 . 1 1 29 29 GLU HB2 H 1 2.01 . . 1 . . . . . . . . 4561 1 282 . 1 1 29 29 GLU HB3 H 1 1.91 . . 1 . . . . . . . . 4561 1 283 . 1 1 29 29 GLU HG2 H 1 2.34 . . 2 . . . . . . . . 4561 1 284 . 1 1 29 29 GLU HG3 H 1 2.43 . . 2 . . . . . . . . 4561 1 285 . 1 1 29 29 GLU CA C 13 56.06 . . 1 . . . . . . . . 4561 1 286 . 1 1 29 29 GLU CB C 13 29.21 . . 1 . . . . . . . . 4561 1 287 . 1 1 29 29 GLU CG C 13 33.61 . . 1 . . . . . . . . 4561 1 288 . 1 1 30 30 LYS H H 1 8.61 . . 1 . . . . . . . . 4561 1 289 . 1 1 30 30 LYS HA H 1 4.02 . . 1 . . . . . . . . 4561 1 290 . 1 1 30 30 LYS HB2 H 1 1.70 . . 1 . . . . . . . . 4561 1 291 . 1 1 30 30 LYS HB3 H 1 1.89 . . 1 . . . . . . . . 4561 1 292 . 1 1 30 30 LYS HG2 H 1 1.08 . . 2 . . . . . . . . 4561 1 293 . 1 1 30 30 LYS HG3 H 1 1.59 . . 2 . . . . . . . . 4561 1 294 . 1 1 30 30 LYS HD2 H 1 1.60 . . 1 . . . . . . . . 4561 1 295 . 1 1 30 30 LYS HD3 H 1 1.60 . . 1 . . . . . . . . 4561 1 296 . 1 1 30 30 LYS HE2 H 1 2.90 . . 1 . . . . . . . . 4561 1 297 . 1 1 30 30 LYS HE3 H 1 2.90 . . 1 . . . . . . . . 4561 1 298 . 1 1 30 30 LYS HZ1 H 1 7.55 . . 1 . . . . . . . . 4561 1 299 . 1 1 30 30 LYS HZ2 H 1 7.55 . . 1 . . . . . . . . 4561 1 300 . 1 1 30 30 LYS HZ3 H 1 7.55 . . 1 . . . . . . . . 4561 1 301 . 1 1 30 30 LYS CA C 13 57.40 . . 1 . . . . . . . . 4561 1 302 . 1 1 30 30 LYS CB C 13 33.61 . . 1 . . . . . . . . 4561 1 303 . 1 1 30 30 LYS CG C 13 26.64 . . 1 . . . . . . . . 4561 1 304 . 1 1 30 30 LYS CD C 13 29.80 . . 1 . . . . . . . . 4561 1 305 . 1 1 30 30 LYS CE C 13 42.13 . . 1 . . . . . . . . 4561 1 306 . 1 1 31 31 ARG H H 1 7.92 . . 1 . . . . . . . . 4561 1 307 . 1 1 31 31 ARG HA H 1 5.19 . . 1 . . . . . . . . 4561 1 308 . 1 1 31 31 ARG HB2 H 1 1.20 . . 2 . . . . . . . . 4561 1 309 . 1 1 31 31 ARG HB3 H 1 1.29 . . 2 . . . . . . . . 4561 1 310 . 1 1 31 31 ARG HG2 H 1 1.32 . . 2 . . . . . . . . 4561 1 311 . 1 1 31 31 ARG HG3 H 1 1.42 . . 2 . . . . . . . . 4561 1 312 . 1 1 31 31 ARG HD2 H 1 2.94 . . 2 . . . . . . . . 4561 1 313 . 1 1 31 31 ARG HD3 H 1 3.11 . . 2 . . . . . . . . 4561 1 314 . 1 1 31 31 ARG HE H 1 7.34 . . 1 . . . . . . . . 4561 1 315 . 1 1 31 31 ARG CA C 13 54.45 . . 1 . . . . . . . . 4561 1 316 . 1 1 31 31 ARG CB C 13 36.20 . . 1 . . . . . . . . 4561 1 317 . 1 1 31 31 ARG CG C 13 28.81 . . 1 . . . . . . . . 4561 1 318 . 1 1 31 31 ARG CD C 13 43.38 . . 1 . . . . . . . . 4561 1 319 . 1 1 32 32 CYS H H 1 8.65 . . 1 . . . . . . . . 4561 1 320 . 1 1 32 32 CYS HA H 1 5.21 . . 1 . . . . . . . . 4561 1 321 . 1 1 32 32 CYS HB2 H 1 2.92 . . 1 . . . . . . . . 4561 1 322 . 1 1 32 32 CYS HB3 H 1 3.45 . . 1 . . . . . . . . 4561 1 323 . 1 1 32 32 CYS CA C 13 54.13 . . 1 . . . . . . . . 4561 1 324 . 1 1 32 32 CYS CB C 13 37.08 . . 1 . . . . . . . . 4561 1 325 . 1 1 33 33 ARG H H 1 9.07 . . 1 . . . . . . . . 4561 1 326 . 1 1 33 33 ARG HA H 1 4.40 . . 1 . . . . . . . . 4561 1 327 . 1 1 33 33 ARG HB2 H 1 1.70 . . 1 . . . . . . . . 4561 1 328 . 1 1 33 33 ARG HB3 H 1 2.06 . . 1 . . . . . . . . 4561 1 329 . 1 1 33 33 ARG HG2 H 1 1.70 . . 2 . . . . . . . . 4561 1 330 . 1 1 33 33 ARG HG3 H 1 1.85 . . 2 . . . . . . . . 4561 1 331 . 1 1 33 33 ARG HD2 H 1 2.96 . . 2 . . . . . . . . 4561 1 332 . 1 1 33 33 ARG HD3 H 1 3.10 . . 2 . . . . . . . . 4561 1 333 . 1 1 33 33 ARG HE H 1 6.79 . . 1 . . . . . . . . 4561 1 334 . 1 1 33 33 ARG CA C 13 56.17 . . 1 . . . . . . . . 4561 1 335 . 1 1 33 33 ARG CB C 13 31.21 . . 1 . . . . . . . . 4561 1 336 . 1 1 33 33 ARG CG C 13 27.23 . . 1 . . . . . . . . 4561 1 337 . 1 1 33 33 ARG CD C 13 42.81 . . 1 . . . . . . . . 4561 1 stop_ save_