data_30160 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30160 _Entry.Title ; Solution structure of a triple mutant of HwTx-IV - a potent blocker of Nav1.7 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2016-08-25 _Entry.Accession_date 2016-08-25 _Entry.Last_release_date 2016-11-11 _Entry.Original_release_date 2016-11-11 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 S. Rahnama S. . . . 30160 2 G. Sharma G. . . . 30160 3 M. Mobli M. . . . 30160 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID Toxin . 30160 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30160 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 153 30160 '15N chemical shifts' 41 30160 '1H chemical shifts' 245 30160 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 . . 2017-08-31 . original BMRB . 30160 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 5T3M 'BMRB Entry Tracking System' 30160 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30160 _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 a triple mutant of HwTx-IV - a potent blocker of Nav1.7 ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'To be published' _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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 S. Rahnama S. . . . 30160 1 2 G. Sharma G. . . . 30160 1 3 M. Mobli M. . . . 30160 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30160 _Assembly.ID 1 _Assembly.Name Mu-theraphotoxin-Hs2a _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _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 entity_1 1 $entity_1 A A yes . . . . . . 30160 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30160 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _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 ; GCLGIFKACNPSNDQCCKSS KLVCSRKTRWCKWQI ; _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 no _Entity.Nstd_chirality . _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 1 _Entity.Fragment 'residues 53-87' _Entity.Mutation E1G,E4G,Y33W _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3999.777 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID HWTX-IVa na 30160 1 HWTX-IVb na 30160 1 HWTX-IVc na 30160 1 Huwentoxin-4 na 30160 1 Huwentoxin-IV na 30160 1 Huwentoxin-IVa na 30160 1 Huwentoxin-IVb na 30160 1 Huwentoxin-IVc na 30160 1 HwTx-IV na 30160 1 Mu-TRTX-Hs2a na 30160 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 . 30160 1 2 . CYS . 30160 1 3 . LEU . 30160 1 4 . GLY . 30160 1 5 . ILE . 30160 1 6 . PHE . 30160 1 7 . LYS . 30160 1 8 . ALA . 30160 1 9 . CYS . 30160 1 10 . ASN . 30160 1 11 . PRO . 30160 1 12 . SER . 30160 1 13 . ASN . 30160 1 14 . ASP . 30160 1 15 . GLN . 30160 1 16 . CYS . 30160 1 17 . CYS . 30160 1 18 . LYS . 30160 1 19 . SER . 30160 1 20 . SER . 30160 1 21 . LYS . 30160 1 22 . LEU . 30160 1 23 . VAL . 30160 1 24 . CYS . 30160 1 25 . SER . 30160 1 26 . ARG . 30160 1 27 . LYS . 30160 1 28 . THR . 30160 1 29 . ARG . 30160 1 30 . TRP . 30160 1 31 . CYS . 30160 1 32 . LYS . 30160 1 33 . TRP . 30160 1 34 . GLN . 30160 1 35 . ILE . 30160 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 30160 1 . CYS 2 2 30160 1 . LEU 3 3 30160 1 . GLY 4 4 30160 1 . ILE 5 5 30160 1 . PHE 6 6 30160 1 . LYS 7 7 30160 1 . ALA 8 8 30160 1 . CYS 9 9 30160 1 . ASN 10 10 30160 1 . PRO 11 11 30160 1 . SER 12 12 30160 1 . ASN 13 13 30160 1 . ASP 14 14 30160 1 . GLN 15 15 30160 1 . CYS 16 16 30160 1 . CYS 17 17 30160 1 . LYS 18 18 30160 1 . SER 19 19 30160 1 . SER 20 20 30160 1 . LYS 21 21 30160 1 . LEU 22 22 30160 1 . VAL 23 23 30160 1 . CYS 24 24 30160 1 . SER 25 25 30160 1 . ARG 26 26 30160 1 . LYS 27 27 30160 1 . THR 28 28 30160 1 . ARG 29 29 30160 1 . TRP 30 30 30160 1 . CYS 31 31 30160 1 . LYS 32 32 30160 1 . TRP 33 33 30160 1 . GLN 34 34 30160 1 . ILE 35 35 30160 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 30160 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 29017 organism . 'Haplopelma schmidti' 'Chinese bird spider' . . Eukaryota Metazoa Haplopelma schmidti . . . . . . . . . . . . . 30160 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 30160 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . 'MBP fusion - periplasmic export sequence' 511693 Escherichia coli BL21 . . plasmid . . PLIC-C . . . 30160 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30160 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '400 uM [U-99% 13C; U-99% 15N] [m3]-HwTx-IV, 20 mM sodium acetate, 5 % [U-100% 2H] D2O, 95% H2O/5% D2O' _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 D2O '[U-100% 2H]' . . . . . . 5 . . % 0.5 . . . 30160 1 2 [m3]-HwTx-IV '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 400 . . uM 10 . . . 30160 1 3 'sodium acetate' 'natural abundance' . . . . . . 20 . . mM 1 . . . 30160 1 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 30160 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 20 1 mM 30160 1 pH 5 0.1 pH 30160 1 pressure 1 0 atm 30160 1 temperature 298 0.2 K 30160 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30160 _Software.ID 1 _Software.Name Analysis _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 30160 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 30160 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30160 _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' . . 30160 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 30160 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30160 _Software.ID 3 _Software.Name 'ROWLAND NMR TOOLKIT' _Software.Version 3 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'JC Hoch, AS Stern; University of Connecticut, Health Centre' . . 30160 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 30160 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30160 _Software.ID 4 _Software.Name TALOS _Software.Version n _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Cornilescu, Delaglio and Bax' . . 30160 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 30160 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 30160 _Software.ID 5 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 30160 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 30160 5 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 30160 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details Cryoprobe _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AvanceIII _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 30160 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details Cryoprobe _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AvanceIII _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 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 30160 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker AvanceIII . 900 . . . 30160 1 2 NMR_spectrometer_2 Bruker AvanceIII . 700 . . . 30160 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 30160 _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-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30160 1 2 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30160 1 3 '3D HBHA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30160 1 4 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30160 1 5 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30160 1 6 '3D 1H-13C NOESY aromatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30160 1 7 '3D 1H-13C NOESY aliphatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30160 1 8 '2D 1H-15N HSQC - NOE' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30160 1 9 '2D 1H-15N HSQC - T2 relaxation' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30160 1 10 '2D 1H-15N HSQC - T1 relaxation' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30160 1 11 '4D HC(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30160 1 12 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30160 1 13 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30160 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 30160 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 water protons . . . . ppm 4.773 internal indirect 0.251449530 . . . . . 30160 1 H 1 water protons . . . . ppm 4.773 internal direct 1.0 . . . . . 30160 1 N 15 water protons . . . . ppm 4.773 internal indirect 0.101329118 . . . . . 30160 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 30160 _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 $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 30160 1 2 '3D HNCO' . . . 30160 1 6 '3D 1H-13C NOESY aromatic' . . . 30160 1 7 '3D 1H-13C NOESY aliphatic' . . . 30160 1 13 '3D 1H-15N NOESY' . . . 30160 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 1 $software_1 . . 30160 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 3.902 0.000 . 2 . . . A 1 GLY HA2 . 30160 1 2 . 1 1 1 1 GLY HA3 H 1 3.902 0.000 . 2 . . . A 1 GLY HA3 . 30160 1 3 . 1 1 1 1 GLY C C 13 169.639 0.000 . 1 . . . A 1 GLY C . 30160 1 4 . 1 1 1 1 GLY CA C 13 43.353 0.000 . 1 . . . A 1 GLY CA . 30160 1 5 . 1 1 2 2 CYS H H 1 8.562 0.000 . 1 . . . A 2 CYS H . 30160 1 6 . 1 1 2 2 CYS HA H 1 5.055 0.000 . 1 . . . A 2 CYS HA . 30160 1 7 . 1 1 2 2 CYS HB2 H 1 3.187 0.000 . 1 . . . A 2 CYS HB2 . 30160 1 8 . 1 1 2 2 CYS HB3 H 1 3.309 0.000 . 1 . . . A 2 CYS HB3 . 30160 1 9 . 1 1 2 2 CYS C C 13 173.427 0.000 . 1 . . . A 2 CYS C . 30160 1 10 . 1 1 2 2 CYS CA C 13 54.685 0.000 . 1 . . . A 2 CYS CA . 30160 1 11 . 1 1 2 2 CYS CB C 13 44.216 0.000 . 1 . . . A 2 CYS CB . 30160 1 12 . 1 1 2 2 CYS N N 15 116.736 0.010 . 1 . . . A 2 CYS N . 30160 1 13 . 1 1 3 3 LEU H H 1 8.807 0.000 . 1 . . . A 3 LEU H . 30160 1 14 . 1 1 3 3 LEU HA H 1 4.365 0.000 . 1 . . . A 3 LEU HA . 30160 1 15 . 1 1 3 3 LEU HB2 H 1 1.770 0.000 . 1 . . . A 3 LEU HB2 . 30160 1 16 . 1 1 3 3 LEU HB3 H 1 1.395 0.000 . 1 . . . A 3 LEU HB3 . 30160 1 17 . 1 1 3 3 LEU HG H 1 1.581 0.000 . 1 . . . A 3 LEU HG . 30160 1 18 . 1 1 3 3 LEU HD11 H 1 0.960 0.000 . 1 . . . A 3 LEU HD11 . 30160 1 19 . 1 1 3 3 LEU HD12 H 1 0.960 0.000 . 1 . . . A 3 LEU HD12 . 30160 1 20 . 1 1 3 3 LEU HD13 H 1 0.960 0.000 . 1 . . . A 3 LEU HD13 . 30160 1 21 . 1 1 3 3 LEU HD21 H 1 0.846 0.000 . 1 . . . A 3 LEU HD21 . 30160 1 22 . 1 1 3 3 LEU HD22 H 1 0.846 0.000 . 1 . . . A 3 LEU HD22 . 30160 1 23 . 1 1 3 3 LEU HD23 H 1 0.846 0.000 . 1 . . . A 3 LEU HD23 . 30160 1 24 . 1 1 3 3 LEU C C 13 174.726 0.000 . 1 . . . A 3 LEU C . 30160 1 25 . 1 1 3 3 LEU CA C 13 54.462 0.000 . 1 . . . A 3 LEU CA . 30160 1 26 . 1 1 3 3 LEU CB C 13 44.671 0.000 . 1 . . . A 3 LEU CB . 30160 1 27 . 1 1 3 3 LEU CG C 13 26.289 0.000 . 1 . . . A 3 LEU CG . 30160 1 28 . 1 1 3 3 LEU CD1 C 13 26.227 0.000 . 1 . . . A 3 LEU CD1 . 30160 1 29 . 1 1 3 3 LEU CD2 C 13 22.307 0.000 . 1 . . . A 3 LEU CD2 . 30160 1 30 . 1 1 3 3 LEU N N 15 122.044 0.009 . 1 . . . A 3 LEU N . 30160 1 31 . 1 1 4 4 GLY H H 1 7.907 0.000 . 1 . . . A 4 GLY H . 30160 1 32 . 1 1 4 4 GLY HA2 H 1 4.052 0.000 . 1 . . . A 4 GLY HA2 . 30160 1 33 . 1 1 4 4 GLY HA3 H 1 3.554 0.000 . 1 . . . A 4 GLY HA3 . 30160 1 34 . 1 1 4 4 GLY C C 13 172.576 0.000 . 1 . . . A 4 GLY C . 30160 1 35 . 1 1 4 4 GLY CA C 13 42.984 0.000 . 1 . . . A 4 GLY CA . 30160 1 36 . 1 1 4 4 GLY N N 15 107.470 0.009 . 1 . . . A 4 GLY N . 30160 1 37 . 1 1 5 5 ILE H H 1 7.860 0.003 . 1 . . . A 5 ILE H . 30160 1 38 . 1 1 5 5 ILE HA H 1 3.220 0.000 . 1 . . . A 5 ILE HA . 30160 1 39 . 1 1 5 5 ILE HB H 1 1.245 0.000 . 1 . . . A 5 ILE HB . 30160 1 40 . 1 1 5 5 ILE HG12 H 1 0.473 0.000 . 2 . . . A 5 ILE HG12 . 30160 1 41 . 1 1 5 5 ILE HG13 H 1 -0.039 0.000 . 2 . . . A 5 ILE HG13 . 30160 1 42 . 1 1 5 5 ILE HG21 H 1 0.665 0.000 . 1 . . . A 5 ILE HG21 . 30160 1 43 . 1 1 5 5 ILE HG22 H 1 0.665 0.000 . 1 . . . A 5 ILE HG22 . 30160 1 44 . 1 1 5 5 ILE HG23 H 1 0.665 0.000 . 1 . . . A 5 ILE HG23 . 30160 1 45 . 1 1 5 5 ILE HD11 H 1 0.130 0.001 . 1 . . . A 5 ILE HD11 . 30160 1 46 . 1 1 5 5 ILE HD12 H 1 0.130 0.001 . 1 . . . A 5 ILE HD12 . 30160 1 47 . 1 1 5 5 ILE HD13 H 1 0.130 0.001 . 1 . . . A 5 ILE HD13 . 30160 1 48 . 1 1 5 5 ILE C C 13 175.015 0.000 . 1 . . . A 5 ILE C . 30160 1 49 . 1 1 5 5 ILE CA C 13 62.548 0.005 . 1 . . . A 5 ILE CA . 30160 1 50 . 1 1 5 5 ILE CB C 13 38.450 0.002 . 1 . . . A 5 ILE CB . 30160 1 51 . 1 1 5 5 ILE CG1 C 13 27.956 0.001 . 1 . . . A 5 ILE CG1 . 30160 1 52 . 1 1 5 5 ILE CG2 C 13 15.530 0.002 . 1 . . . A 5 ILE CG2 . 30160 1 53 . 1 1 5 5 ILE CD1 C 13 13.723 0.002 . 1 . . . A 5 ILE CD1 . 30160 1 54 . 1 1 5 5 ILE N N 15 117.712 0.125 . 1 . . . A 5 ILE N . 30160 1 55 . 1 1 6 6 PHE H H 1 8.611 0.000 . 1 . . . A 6 PHE H . 30160 1 56 . 1 1 6 6 PHE HA H 1 3.772 0.000 . 1 . . . A 6 PHE HA . 30160 1 57 . 1 1 6 6 PHE HB2 H 1 3.116 0.000 . 2 . . . A 6 PHE HB2 . 30160 1 58 . 1 1 6 6 PHE HB3 H 1 2.901 0.000 . 2 . . . A 6 PHE HB3 . 30160 1 59 . 1 1 6 6 PHE HD1 H 1 6.539 0.000 . 1 . . . A 6 PHE HD1 . 30160 1 60 . 1 1 6 6 PHE HD2 H 1 6.539 0.000 . 1 . . . A 6 PHE HD2 . 30160 1 61 . 1 1 6 6 PHE HE1 H 1 7.238 0.002 . 1 . . . A 6 PHE HE1 . 30160 1 62 . 1 1 6 6 PHE HE2 H 1 7.238 0.002 . 1 . . . A 6 PHE HE2 . 30160 1 63 . 1 1 6 6 PHE HZ H 1 7.247 0.000 . 1 . . . A 6 PHE HZ . 30160 1 64 . 1 1 6 6 PHE C C 13 175.034 0.000 . 1 . . . A 6 PHE C . 30160 1 65 . 1 1 6 6 PHE CA C 13 59.376 0.000 . 1 . . . A 6 PHE CA . 30160 1 66 . 1 1 6 6 PHE CB C 13 36.270 0.000 . 1 . . . A 6 PHE CB . 30160 1 67 . 1 1 6 6 PHE CD1 C 13 131.319 0.009 . 1 . . . A 6 PHE CD1 . 30160 1 68 . 1 1 6 6 PHE CE1 C 13 131.341 0.000 . 1 . . . A 6 PHE CE1 . 30160 1 69 . 1 1 6 6 PHE CE2 C 13 131.341 0.002 . 1 . . . A 6 PHE CE2 . 30160 1 70 . 1 1 6 6 PHE CZ C 13 129.491 0.015 . 1 . . . A 6 PHE CZ . 30160 1 71 . 1 1 6 6 PHE N N 15 116.511 0.007 . 1 . . . A 6 PHE N . 30160 1 72 . 1 1 7 7 LYS H H 1 7.676 0.001 . 1 . . . A 7 LYS H . 30160 1 73 . 1 1 7 7 LYS HA H 1 4.360 0.000 . 1 . . . A 7 LYS HA . 30160 1 74 . 1 1 7 7 LYS HB2 H 1 2.096 0.000 . 1 . . . A 7 LYS HB2 . 30160 1 75 . 1 1 7 7 LYS HB3 H 1 1.756 0.000 . 1 . . . A 7 LYS HB3 . 30160 1 76 . 1 1 7 7 LYS HG2 H 1 1.224 0.000 . 1 . . . A 7 LYS HG2 . 30160 1 77 . 1 1 7 7 LYS HG3 H 1 1.475 0.000 . 1 . . . A 7 LYS HG3 . 30160 1 78 . 1 1 7 7 LYS HD2 H 1 1.690 0.004 . 2 . . . A 7 LYS HD2 . 30160 1 79 . 1 1 7 7 LYS HD3 H 1 1.638 0.000 . 2 . . . A 7 LYS HD3 . 30160 1 80 . 1 1 7 7 LYS HE2 H 1 3.060 0.000 . 2 . . . A 7 LYS HE2 . 30160 1 81 . 1 1 7 7 LYS HE3 H 1 2.979 0.000 . 2 . . . A 7 LYS HE3 . 30160 1 82 . 1 1 7 7 LYS C C 13 176.392 0.000 . 1 . . . A 7 LYS C . 30160 1 83 . 1 1 7 7 LYS CA C 13 54.669 0.000 . 1 . . . A 7 LYS CA . 30160 1 84 . 1 1 7 7 LYS CB C 13 32.575 0.000 . 1 . . . A 7 LYS CB . 30160 1 85 . 1 1 7 7 LYS CG C 13 24.526 0.008 . 1 . . . A 7 LYS CG . 30160 1 86 . 1 1 7 7 LYS CD C 13 27.938 0.000 . 1 . . . A 7 LYS CD . 30160 1 87 . 1 1 7 7 LYS CE C 13 42.297 0.000 . 1 . . . A 7 LYS CE . 30160 1 88 . 1 1 7 7 LYS N N 15 120.057 0.005 . 1 . . . A 7 LYS N . 30160 1 89 . 1 1 8 8 ALA H H 1 8.353 0.000 . 1 . . . A 8 ALA H . 30160 1 90 . 1 1 8 8 ALA HA H 1 4.820 0.000 . 1 . . . A 8 ALA HA . 30160 1 91 . 1 1 8 8 ALA HB1 H 1 1.529 0.000 . 1 . . . A 8 ALA HB1 . 30160 1 92 . 1 1 8 8 ALA HB2 H 1 1.529 0.000 . 1 . . . A 8 ALA HB2 . 30160 1 93 . 1 1 8 8 ALA HB3 H 1 1.529 0.000 . 1 . . . A 8 ALA HB3 . 30160 1 94 . 1 1 8 8 ALA C C 13 176.973 0.000 . 1 . . . A 8 ALA C . 30160 1 95 . 1 1 8 8 ALA CA C 13 52.743 0.000 . 1 . . . A 8 ALA CA . 30160 1 96 . 1 1 8 8 ALA CB C 13 18.956 0.000 . 1 . . . A 8 ALA CB . 30160 1 97 . 1 1 8 8 ALA N N 15 124.250 0.007 . 1 . . . A 8 ALA N . 30160 1 98 . 1 1 9 9 CYS H H 1 8.369 0.000 . 1 . . . A 9 CYS H . 30160 1 99 . 1 1 9 9 CYS HA H 1 4.846 0.000 . 1 . . . A 9 CYS HA . 30160 1 100 . 1 1 9 9 CYS HB2 H 1 3.098 0.000 . 1 . . . A 9 CYS HB2 . 30160 1 101 . 1 1 9 9 CYS HB3 H 1 2.978 0.000 . 1 . . . A 9 CYS HB3 . 30160 1 102 . 1 1 9 9 CYS C C 13 170.755 0.000 . 1 . . . A 9 CYS C . 30160 1 103 . 1 1 9 9 CYS CA C 13 53.988 0.000 . 1 . . . A 9 CYS CA . 30160 1 104 . 1 1 9 9 CYS CB C 13 46.381 0.000 . 1 . . . A 9 CYS CB . 30160 1 105 . 1 1 9 9 CYS N N 15 116.592 0.007 . 1 . . . A 9 CYS N . 30160 1 106 . 1 1 10 10 ASN H H 1 9.120 0.000 . 1 . . . A 10 ASN H . 30160 1 107 . 1 1 10 10 ASN HA H 1 5.137 0.000 . 1 . . . A 10 ASN HA . 30160 1 108 . 1 1 10 10 ASN HB2 H 1 3.010 0.000 . 2 . . . A 10 ASN HB2 . 30160 1 109 . 1 1 10 10 ASN HB3 H 1 2.764 0.000 . 2 . . . A 10 ASN HB3 . 30160 1 110 . 1 1 10 10 ASN HD21 H 1 7.758 0.000 . 1 . . . A 10 ASN HD21 . 30160 1 111 . 1 1 10 10 ASN HD22 H 1 7.107 0.001 . 1 . . . A 10 ASN HD22 . 30160 1 112 . 1 1 10 10 ASN CA C 13 48.463 0.000 . 1 . . . A 10 ASN CA . 30160 1 113 . 1 1 10 10 ASN CB C 13 40.323 0.000 . 1 . . . A 10 ASN CB . 30160 1 114 . 1 1 10 10 ASN N N 15 119.257 0.000 . 1 . . . A 10 ASN N . 30160 1 115 . 1 1 10 10 ASN ND2 N 15 111.881 0.003 . 1 . . . A 10 ASN ND2 . 30160 1 116 . 1 1 11 11 PRO HA H 1 3.841 0.000 . 1 . . . A 11 PRO HA . 30160 1 117 . 1 1 11 11 PRO HB2 H 1 1.980 0.000 . 1 . . . A 11 PRO HB2 . 30160 1 118 . 1 1 11 11 PRO HB3 H 1 2.090 0.000 . 1 . . . A 11 PRO HB3 . 30160 1 119 . 1 1 11 11 PRO HG2 H 1 2.061 0.000 . 1 . . . A 11 PRO HG2 . 30160 1 120 . 1 1 11 11 PRO HG3 H 1 1.780 0.000 . 1 . . . A 11 PRO HG3 . 30160 1 121 . 1 1 11 11 PRO HD2 H 1 3.917 0.000 . 1 . . . A 11 PRO HD2 . 30160 1 122 . 1 1 11 11 PRO HD3 H 1 3.847 0.000 . 1 . . . A 11 PRO HD3 . 30160 1 123 . 1 1 11 11 PRO C C 13 176.800 0.000 . 1 . . . A 11 PRO C . 30160 1 124 . 1 1 11 11 PRO CA C 13 64.648 0.000 . 1 . . . A 11 PRO CA . 30160 1 125 . 1 1 11 11 PRO CB C 13 31.891 0.000 . 1 . . . A 11 PRO CB . 30160 1 126 . 1 1 11 11 PRO CG C 13 27.589 0.000 . 1 . . . A 11 PRO CG . 30160 1 127 . 1 1 11 11 PRO CD C 13 50.712 0.000 . 1 . . . A 11 PRO CD . 30160 1 128 . 1 1 12 12 SER H H 1 7.800 0.000 . 1 . . . A 12 SER H . 30160 1 129 . 1 1 12 12 SER HA H 1 4.414 0.000 . 1 . . . A 12 SER HA . 30160 1 130 . 1 1 12 12 SER HB2 H 1 3.923 0.000 . 2 . . . A 12 SER HB2 . 30160 1 131 . 1 1 12 12 SER HB3 H 1 3.802 0.000 . 2 . . . A 12 SER HB3 . 30160 1 132 . 1 1 12 12 SER C C 13 173.555 0.000 . 1 . . . A 12 SER C . 30160 1 133 . 1 1 12 12 SER CA C 13 59.328 0.000 . 1 . . . A 12 SER CA . 30160 1 134 . 1 1 12 12 SER CB C 13 63.300 0.000 . 1 . . . A 12 SER CB . 30160 1 135 . 1 1 12 12 SER N N 15 110.618 0.004 . 1 . . . A 12 SER N . 30160 1 136 . 1 1 13 13 ASN H H 1 7.613 0.000 . 1 . . . A 13 ASN H . 30160 1 137 . 1 1 13 13 ASN HA H 1 4.633 0.000 . 1 . . . A 13 ASN HA . 30160 1 138 . 1 1 13 13 ASN HB2 H 1 2.604 0.000 . 1 . . . A 13 ASN HB2 . 30160 1 139 . 1 1 13 13 ASN HB3 H 1 2.652 0.000 . 1 . . . A 13 ASN HB3 . 30160 1 140 . 1 1 13 13 ASN HD21 H 1 7.523 0.000 . 2 . . . A 13 ASN HD21 . 30160 1 141 . 1 1 13 13 ASN HD22 H 1 6.819 0.001 . 2 . . . A 13 ASN HD22 . 30160 1 142 . 1 1 13 13 ASN C C 13 174.098 0.000 . 1 . . . A 13 ASN C . 30160 1 143 . 1 1 13 13 ASN CA C 13 52.757 0.000 . 1 . . . A 13 ASN CA . 30160 1 144 . 1 1 13 13 ASN CB C 13 37.681 0.000 . 1 . . . A 13 ASN CB . 30160 1 145 . 1 1 13 13 ASN N N 15 120.663 0.017 . 1 . . . A 13 ASN N . 30160 1 146 . 1 1 13 13 ASN ND2 N 15 110.717 0.003 . 1 . . . A 13 ASN ND2 . 30160 1 147 . 1 1 14 14 ASP H H 1 8.664 0.000 . 1 . . . A 14 ASP H . 30160 1 148 . 1 1 14 14 ASP HA H 1 4.102 0.000 . 1 . . . A 14 ASP HA . 30160 1 149 . 1 1 14 14 ASP HB2 H 1 3.011 0.000 . 1 . . . A 14 ASP HB2 . 30160 1 150 . 1 1 14 14 ASP HB3 H 1 2.495 0.000 . 1 . . . A 14 ASP HB3 . 30160 1 151 . 1 1 14 14 ASP C C 13 177.582 0.000 . 1 . . . A 14 ASP C . 30160 1 152 . 1 1 14 14 ASP CA C 13 55.690 0.000 . 1 . . . A 14 ASP CA . 30160 1 153 . 1 1 14 14 ASP CB C 13 41.428 0.000 . 1 . . . A 14 ASP CB . 30160 1 154 . 1 1 14 14 ASP N N 15 123.852 0.003 . 1 . . . A 14 ASP N . 30160 1 155 . 1 1 15 15 GLN H H 1 8.064 0.000 . 1 . . . A 15 GLN H . 30160 1 156 . 1 1 15 15 GLN HA H 1 4.605 0.000 . 1 . . . A 15 GLN HA . 30160 1 157 . 1 1 15 15 GLN HB2 H 1 1.760 0.000 . 1 . . . A 15 GLN HB2 . 30160 1 158 . 1 1 15 15 GLN HB3 H 1 2.724 0.000 . 1 . . . A 15 GLN HB3 . 30160 1 159 . 1 1 15 15 GLN HG2 H 1 2.416 0.000 . 2 . . . A 15 GLN HG2 . 30160 1 160 . 1 1 15 15 GLN HG3 H 1 2.332 0.000 . 2 . . . A 15 GLN HG3 . 30160 1 161 . 1 1 15 15 GLN HE21 H 1 7.093 0.001 . 2 . . . A 15 GLN HE21 . 30160 1 162 . 1 1 15 15 GLN HE22 H 1 6.842 0.001 . 2 . . . A 15 GLN HE22 . 30160 1 163 . 1 1 15 15 GLN C C 13 176.573 0.000 . 1 . . . A 15 GLN C . 30160 1 164 . 1 1 15 15 GLN CA C 13 54.474 0.000 . 1 . . . A 15 GLN CA . 30160 1 165 . 1 1 15 15 GLN CB C 13 28.312 0.000 . 1 . . . A 15 GLN CB . 30160 1 166 . 1 1 15 15 GLN CG C 13 33.223 0.000 . 1 . . . A 15 GLN CG . 30160 1 167 . 1 1 15 15 GLN N N 15 127.101 0.002 . 1 . . . A 15 GLN N . 30160 1 168 . 1 1 15 15 GLN NE2 N 15 113.232 0.001 . 1 . . . A 15 GLN NE2 . 30160 1 169 . 1 1 16 16 CYS H H 1 9.326 0.000 . 1 . . . A 16 CYS H . 30160 1 170 . 1 1 16 16 CYS HA H 1 4.947 0.000 . 1 . . . A 16 CYS HA . 30160 1 171 . 1 1 16 16 CYS HB2 H 1 2.759 0.000 . 1 . . . A 16 CYS HB2 . 30160 1 172 . 1 1 16 16 CYS HB3 H 1 2.590 0.000 . 1 . . . A 16 CYS HB3 . 30160 1 173 . 1 1 16 16 CYS C C 13 176.589 0.000 . 1 . . . A 16 CYS C . 30160 1 174 . 1 1 16 16 CYS CA C 13 56.637 0.000 . 1 . . . A 16 CYS CA . 30160 1 175 . 1 1 16 16 CYS CB C 13 39.139 0.000 . 1 . . . A 16 CYS CB . 30160 1 176 . 1 1 16 16 CYS N N 15 122.536 0.004 . 1 . . . A 16 CYS N . 30160 1 177 . 1 1 17 17 CYS H H 1 9.259 0.000 . 1 . . . A 17 CYS H . 30160 1 178 . 1 1 17 17 CYS HA H 1 4.562 0.000 . 1 . . . A 17 CYS HA . 30160 1 179 . 1 1 17 17 CYS HB2 H 1 3.162 0.000 . 1 . . . A 17 CYS HB2 . 30160 1 180 . 1 1 17 17 CYS HB3 H 1 2.775 0.000 . 1 . . . A 17 CYS HB3 . 30160 1 181 . 1 1 17 17 CYS C C 13 175.498 0.000 . 1 . . . A 17 CYS C . 30160 1 182 . 1 1 17 17 CYS CA C 13 55.468 0.000 . 1 . . . A 17 CYS CA . 30160 1 183 . 1 1 17 17 CYS CB C 13 41.257 0.000 . 1 . . . A 17 CYS CB . 30160 1 184 . 1 1 17 17 CYS N N 15 119.255 0.004 . 1 . . . A 17 CYS N . 30160 1 185 . 1 1 18 18 LYS H H 1 8.902 0.000 . 1 . . . A 18 LYS H . 30160 1 186 . 1 1 18 18 LYS HA H 1 4.269 0.000 . 1 . . . A 18 LYS HA . 30160 1 187 . 1 1 18 18 LYS HB2 H 1 1.924 0.004 . 2 . . . A 18 LYS HB2 . 30160 1 188 . 1 1 18 18 LYS HB3 H 1 1.924 0.004 . 2 . . . A 18 LYS HB3 . 30160 1 189 . 1 1 18 18 LYS HG2 H 1 1.659 0.000 . 1 . . . A 18 LYS HG2 . 30160 1 190 . 1 1 18 18 LYS HG3 H 1 1.590 0.000 . 1 . . . A 18 LYS HG3 . 30160 1 191 . 1 1 18 18 LYS HD2 H 1 1.727 0.000 . 2 . . . A 18 LYS HD2 . 30160 1 192 . 1 1 18 18 LYS HD3 H 1 1.727 0.000 . 2 . . . A 18 LYS HD3 . 30160 1 193 . 1 1 18 18 LYS HE2 H 1 3.063 0.000 . 2 . . . A 18 LYS HE2 . 30160 1 194 . 1 1 18 18 LYS HE3 H 1 3.063 0.000 . 2 . . . A 18 LYS HE3 . 30160 1 195 . 1 1 18 18 LYS C C 13 181.267 0.000 . 1 . . . A 18 LYS C . 30160 1 196 . 1 1 18 18 LYS CA C 13 58.515 0.000 . 1 . . . A 18 LYS CA . 30160 1 197 . 1 1 18 18 LYS CB C 13 31.736 0.017 . 1 . . . A 18 LYS CB . 30160 1 198 . 1 1 18 18 LYS CG C 13 24.784 0.000 . 1 . . . A 18 LYS CG . 30160 1 199 . 1 1 18 18 LYS CD C 13 28.500 0.000 . 1 . . . A 18 LYS CD . 30160 1 200 . 1 1 18 18 LYS CE C 13 42.337 0.000 . 1 . . . A 18 LYS CE . 30160 1 201 . 1 1 18 18 LYS N N 15 131.131 0.008 . 1 . . . A 18 LYS N . 30160 1 202 . 1 1 19 19 SER H H 1 8.959 0.000 . 1 . . . A 19 SER H . 30160 1 203 . 1 1 19 19 SER HA H 1 4.271 0.000 . 1 . . . A 19 SER HA . 30160 1 204 . 1 1 19 19 SER HB2 H 1 4.018 0.000 . 2 . . . A 19 SER HB2 . 30160 1 205 . 1 1 19 19 SER HB3 H 1 3.937 0.000 . 2 . . . A 19 SER HB3 . 30160 1 206 . 1 1 19 19 SER C C 13 175.704 0.000 . 1 . . . A 19 SER C . 30160 1 207 . 1 1 19 19 SER CA C 13 60.649 0.000 . 1 . . . A 19 SER CA . 30160 1 208 . 1 1 19 19 SER CB C 13 61.856 0.000 . 1 . . . A 19 SER CB . 30160 1 209 . 1 1 19 19 SER N N 15 116.608 0.012 . 1 . . . A 19 SER N . 30160 1 210 . 1 1 20 20 SER H H 1 6.846 0.000 . 1 . . . A 20 SER H . 30160 1 211 . 1 1 20 20 SER HA H 1 4.701 0.000 . 1 . . . A 20 SER HA . 30160 1 212 . 1 1 20 20 SER HB2 H 1 4.123 0.000 . 2 . . . A 20 SER HB2 . 30160 1 213 . 1 1 20 20 SER HB3 H 1 3.637 0.000 . 2 . . . A 20 SER HB3 . 30160 1 214 . 1 1 20 20 SER C C 13 172.207 0.000 . 1 . . . A 20 SER C . 30160 1 215 . 1 1 20 20 SER CA C 13 57.707 0.001 . 1 . . . A 20 SER CA . 30160 1 216 . 1 1 20 20 SER CB C 13 63.825 0.000 . 1 . . . A 20 SER CB . 30160 1 217 . 1 1 20 20 SER N N 15 115.975 0.007 . 1 . . . A 20 SER N . 30160 1 218 . 1 1 21 21 LYS H H 1 7.988 0.000 . 1 . . . A 21 LYS H . 30160 1 219 . 1 1 21 21 LYS HA H 1 3.841 0.000 . 1 . . . A 21 LYS HA . 30160 1 220 . 1 1 21 21 LYS HB2 H 1 2.005 0.000 . 1 . . . A 21 LYS HB2 . 30160 1 221 . 1 1 21 21 LYS HB3 H 1 2.131 0.000 . 1 . . . A 21 LYS HB3 . 30160 1 222 . 1 1 21 21 LYS HG2 H 1 1.330 0.000 . 1 . . . A 21 LYS HG2 . 30160 1 223 . 1 1 21 21 LYS HG3 H 1 1.399 0.000 . 1 . . . A 21 LYS HG3 . 30160 1 224 . 1 1 21 21 LYS HD2 H 1 1.701 0.000 . 2 . . . A 21 LYS HD2 . 30160 1 225 . 1 1 21 21 LYS HD3 H 1 1.701 0.000 . 2 . . . A 21 LYS HD3 . 30160 1 226 . 1 1 21 21 LYS HE2 H 1 2.986 0.003 . 2 . . . A 21 LYS HE2 . 30160 1 227 . 1 1 21 21 LYS HE3 H 1 2.986 0.003 . 2 . . . A 21 LYS HE3 . 30160 1 228 . 1 1 21 21 LYS C C 13 173.952 0.000 . 1 . . . A 21 LYS C . 30160 1 229 . 1 1 21 21 LYS CA C 13 57.218 0.000 . 1 . . . A 21 LYS CA . 30160 1 230 . 1 1 21 21 LYS CB C 13 28.207 0.000 . 1 . . . A 21 LYS CB . 30160 1 231 . 1 1 21 21 LYS CG C 13 25.231 0.000 . 1 . . . A 21 LYS CG . 30160 1 232 . 1 1 21 21 LYS CD C 13 29.072 0.000 . 1 . . . A 21 LYS CD . 30160 1 233 . 1 1 21 21 LYS CE C 13 42.054 0.001 . 1 . . . A 21 LYS CE . 30160 1 234 . 1 1 21 21 LYS N N 15 114.407 0.017 . 1 . . . A 21 LYS N . 30160 1 235 . 1 1 22 22 LEU H H 1 6.975 0.001 . 1 . . . A 22 LEU H . 30160 1 236 . 1 1 22 22 LEU HA H 1 5.116 0.000 . 1 . . . A 22 LEU HA . 30160 1 237 . 1 1 22 22 LEU HB2 H 1 1.734 0.000 . 1 . . . A 22 LEU HB2 . 30160 1 238 . 1 1 22 22 LEU HB3 H 1 0.792 0.000 . 1 . . . A 22 LEU HB3 . 30160 1 239 . 1 1 22 22 LEU HG H 1 1.408 0.000 . 1 . . . A 22 LEU HG . 30160 1 240 . 1 1 22 22 LEU HD11 H 1 0.789 0.000 . 1 . . . A 22 LEU HD11 . 30160 1 241 . 1 1 22 22 LEU HD12 H 1 0.789 0.000 . 1 . . . A 22 LEU HD12 . 30160 1 242 . 1 1 22 22 LEU HD13 H 1 0.789 0.000 . 1 . . . A 22 LEU HD13 . 30160 1 243 . 1 1 22 22 LEU HD21 H 1 0.265 0.000 . 1 . . . A 22 LEU HD21 . 30160 1 244 . 1 1 22 22 LEU HD22 H 1 0.265 0.000 . 1 . . . A 22 LEU HD22 . 30160 1 245 . 1 1 22 22 LEU HD23 H 1 0.265 0.000 . 1 . . . A 22 LEU HD23 . 30160 1 246 . 1 1 22 22 LEU C C 13 176.794 0.000 . 1 . . . A 22 LEU C . 30160 1 247 . 1 1 22 22 LEU CA C 13 52.809 0.000 . 1 . . . A 22 LEU CA . 30160 1 248 . 1 1 22 22 LEU CB C 13 45.480 0.000 . 1 . . . A 22 LEU CB . 30160 1 249 . 1 1 22 22 LEU CG C 13 26.153 0.000 . 1 . . . A 22 LEU CG . 30160 1 250 . 1 1 22 22 LEU CD1 C 13 26.827 0.000 . 1 . . . A 22 LEU CD1 . 30160 1 251 . 1 1 22 22 LEU CD2 C 13 23.038 0.000 . 1 . . . A 22 LEU CD2 . 30160 1 252 . 1 1 22 22 LEU N N 15 114.388 0.015 . 1 . . . A 22 LEU N . 30160 1 253 . 1 1 23 23 VAL H H 1 9.059 0.000 . 1 . . . A 23 VAL H . 30160 1 254 . 1 1 23 23 VAL HA H 1 4.294 0.000 . 1 . . . A 23 VAL HA . 30160 1 255 . 1 1 23 23 VAL HB H 1 1.854 0.000 . 1 . . . A 23 VAL HB . 30160 1 256 . 1 1 23 23 VAL HG11 H 1 0.841 0.000 . 1 . . . A 23 VAL HG11 . 30160 1 257 . 1 1 23 23 VAL HG12 H 1 0.841 0.000 . 1 . . . A 23 VAL HG12 . 30160 1 258 . 1 1 23 23 VAL HG13 H 1 0.841 0.000 . 1 . . . A 23 VAL HG13 . 30160 1 259 . 1 1 23 23 VAL HG21 H 1 0.779 0.000 . 1 . . . A 23 VAL HG21 . 30160 1 260 . 1 1 23 23 VAL HG22 H 1 0.779 0.000 . 1 . . . A 23 VAL HG22 . 30160 1 261 . 1 1 23 23 VAL HG23 H 1 0.779 0.000 . 1 . . . A 23 VAL HG23 . 30160 1 262 . 1 1 23 23 VAL C C 13 173.454 0.000 . 1 . . . A 23 VAL C . 30160 1 263 . 1 1 23 23 VAL CA C 13 59.699 0.000 . 1 . . . A 23 VAL CA . 30160 1 264 . 1 1 23 23 VAL CB C 13 36.192 0.000 . 1 . . . A 23 VAL CB . 30160 1 265 . 1 1 23 23 VAL CG1 C 13 20.922 0.000 . 1 . . . A 23 VAL CG1 . 30160 1 266 . 1 1 23 23 VAL CG2 C 13 20.641 0.000 . 1 . . . A 23 VAL CG2 . 30160 1 267 . 1 1 23 23 VAL N N 15 117.685 0.013 . 1 . . . A 23 VAL N . 30160 1 268 . 1 1 24 24 CYS H H 1 9.645 0.000 . 1 . . . A 24 CYS H . 30160 1 269 . 1 1 24 24 CYS HA H 1 4.529 0.000 . 1 . . . A 24 CYS HA . 30160 1 270 . 1 1 24 24 CYS HB2 H 1 3.138 0.000 . 1 . . . A 24 CYS HB2 . 30160 1 271 . 1 1 24 24 CYS HB3 H 1 2.542 0.000 . 1 . . . A 24 CYS HB3 . 30160 1 272 . 1 1 24 24 CYS C C 13 174.321 0.000 . 1 . . . A 24 CYS C . 30160 1 273 . 1 1 24 24 CYS CA C 13 55.728 0.000 . 1 . . . A 24 CYS CA . 30160 1 274 . 1 1 24 24 CYS CB C 13 37.817 0.000 . 1 . . . A 24 CYS CB . 30160 1 275 . 1 1 24 24 CYS N N 15 125.801 0.010 . 1 . . . A 24 CYS N . 30160 1 276 . 1 1 25 25 SER H H 1 7.700 0.000 . 1 . . . A 25 SER H . 30160 1 277 . 1 1 25 25 SER HA H 1 4.329 0.000 . 1 . . . A 25 SER HA . 30160 1 278 . 1 1 25 25 SER HB2 H 1 3.800 0.000 . 1 . . . A 25 SER HB2 . 30160 1 279 . 1 1 25 25 SER HB3 H 1 4.027 0.000 . 1 . . . A 25 SER HB3 . 30160 1 280 . 1 1 25 25 SER C C 13 176.634 0.000 . 1 . . . A 25 SER C . 30160 1 281 . 1 1 25 25 SER CA C 13 57.701 0.000 . 1 . . . A 25 SER CA . 30160 1 282 . 1 1 25 25 SER CB C 13 63.570 0.000 . 1 . . . A 25 SER CB . 30160 1 283 . 1 1 25 25 SER N N 15 123.658 0.013 . 1 . . . A 25 SER N . 30160 1 284 . 1 1 26 26 ARG H H 1 8.965 0.001 . 1 . . . A 26 ARG H . 30160 1 285 . 1 1 26 26 ARG HA H 1 3.853 0.000 . 1 . . . A 26 ARG HA . 30160 1 286 . 1 1 26 26 ARG HB2 H 1 1.868 0.000 . 1 . . . A 26 ARG HB2 . 30160 1 287 . 1 1 26 26 ARG HB3 H 1 1.771 0.000 . 1 . . . A 26 ARG HB3 . 30160 1 288 . 1 1 26 26 ARG HG2 H 1 1.618 0.000 . 1 . . . A 26 ARG HG2 . 30160 1 289 . 1 1 26 26 ARG HG3 H 1 1.740 0.000 . 1 . . . A 26 ARG HG3 . 30160 1 290 . 1 1 26 26 ARG HD2 H 1 3.199 0.000 . 2 . . . A 26 ARG HD2 . 30160 1 291 . 1 1 26 26 ARG HD3 H 1 3.199 0.000 . 2 . . . A 26 ARG HD3 . 30160 1 292 . 1 1 26 26 ARG HE H 1 7.295 0.008 . 1 . . . A 26 ARG HE . 30160 1 293 . 1 1 26 26 ARG C C 13 176.787 0.000 . 1 . . . A 26 ARG C . 30160 1 294 . 1 1 26 26 ARG CA C 13 58.871 0.000 . 1 . . . A 26 ARG CA . 30160 1 295 . 1 1 26 26 ARG CB C 13 30.001 0.000 . 1 . . . A 26 ARG CB . 30160 1 296 . 1 1 26 26 ARG CG C 13 28.538 0.000 . 1 . . . A 26 ARG CG . 30160 1 297 . 1 1 26 26 ARG CD C 13 43.308 0.000 . 1 . . . A 26 ARG CD . 30160 1 298 . 1 1 26 26 ARG N N 15 128.676 0.016 . 1 . . . A 26 ARG N . 30160 1 299 . 1 1 26 26 ARG NE N 15 116.438 0.000 . 1 . . . A 26 ARG NE . 30160 1 300 . 1 1 27 27 LYS H H 1 7.851 0.000 . 1 . . . A 27 LYS H . 30160 1 301 . 1 1 27 27 LYS HA H 1 4.155 0.000 . 1 . . . A 27 LYS HA . 30160 1 302 . 1 1 27 27 LYS HB2 H 1 1.706 0.000 . 1 . . . A 27 LYS HB2 . 30160 1 303 . 1 1 27 27 LYS HB3 H 1 1.662 0.000 . 1 . . . A 27 LYS HB3 . 30160 1 304 . 1 1 27 27 LYS HG2 H 1 1.382 0.000 . 2 . . . A 27 LYS HG2 . 30160 1 305 . 1 1 27 27 LYS HG3 H 1 1.276 0.000 . 2 . . . A 27 LYS HG3 . 30160 1 306 . 1 1 27 27 LYS HD2 H 1 1.624 0.000 . 2 . . . A 27 LYS HD2 . 30160 1 307 . 1 1 27 27 LYS HD3 H 1 1.624 0.000 . 2 . . . A 27 LYS HD3 . 30160 1 308 . 1 1 27 27 LYS HE2 H 1 2.923 0.000 . 2 . . . A 27 LYS HE2 . 30160 1 309 . 1 1 27 27 LYS HE3 H 1 2.923 0.000 . 2 . . . A 27 LYS HE3 . 30160 1 310 . 1 1 27 27 LYS C C 13 177.784 0.000 . 1 . . . A 27 LYS C . 30160 1 311 . 1 1 27 27 LYS CA C 13 58.025 0.000 . 1 . . . A 27 LYS CA . 30160 1 312 . 1 1 27 27 LYS CB C 13 33.432 0.000 . 1 . . . A 27 LYS CB . 30160 1 313 . 1 1 27 27 LYS CG C 13 25.013 0.000 . 1 . . . A 27 LYS CG . 30160 1 314 . 1 1 27 27 LYS CD C 13 29.067 0.000 . 1 . . . A 27 LYS CD . 30160 1 315 . 1 1 27 27 LYS CE C 13 42.067 0.000 . 1 . . . A 27 LYS CE . 30160 1 316 . 1 1 27 27 LYS N N 15 117.228 0.002 . 1 . . . A 27 LYS N . 30160 1 317 . 1 1 28 28 THR H H 1 7.400 0.000 . 1 . . . A 28 THR H . 30160 1 318 . 1 1 28 28 THR HA H 1 3.898 0.000 . 1 . . . A 28 THR HA . 30160 1 319 . 1 1 28 28 THR HB H 1 2.482 0.000 . 1 . . . A 28 THR HB . 30160 1 320 . 1 1 28 28 THR HG21 H 1 0.607 0.000 . 1 . . . A 28 THR HG21 . 30160 1 321 . 1 1 28 28 THR HG22 H 1 0.607 0.000 . 1 . . . A 28 THR HG22 . 30160 1 322 . 1 1 28 28 THR HG23 H 1 0.607 0.000 . 1 . . . A 28 THR HG23 . 30160 1 323 . 1 1 28 28 THR C C 13 173.849 0.000 . 1 . . . A 28 THR C . 30160 1 324 . 1 1 28 28 THR CA C 13 60.966 0.000 . 1 . . . A 28 THR CA . 30160 1 325 . 1 1 28 28 THR CB C 13 69.785 0.000 . 1 . . . A 28 THR CB . 30160 1 326 . 1 1 28 28 THR CG2 C 13 21.673 0.000 . 1 . . . A 28 THR CG2 . 30160 1 327 . 1 1 28 28 THR N N 15 105.257 0.001 . 1 . . . A 28 THR N . 30160 1 328 . 1 1 29 29 ARG H H 1 8.006 0.000 . 1 . . . A 29 ARG H . 30160 1 329 . 1 1 29 29 ARG HA H 1 3.748 0.000 . 1 . . . A 29 ARG HA . 30160 1 330 . 1 1 29 29 ARG HB2 H 1 2.029 0.000 . 1 . . . A 29 ARG HB2 . 30160 1 331 . 1 1 29 29 ARG HB3 H 1 2.338 0.000 . 1 . . . A 29 ARG HB3 . 30160 1 332 . 1 1 29 29 ARG HG2 H 1 1.261 0.000 . 1 . . . A 29 ARG HG2 . 30160 1 333 . 1 1 29 29 ARG HG3 H 1 1.420 0.000 . 1 . . . A 29 ARG HG3 . 30160 1 334 . 1 1 29 29 ARG HD2 H 1 3.234 0.000 . 2 . . . A 29 ARG HD2 . 30160 1 335 . 1 1 29 29 ARG HD3 H 1 3.188 0.000 . 2 . . . A 29 ARG HD3 . 30160 1 336 . 1 1 29 29 ARG HE H 1 7.302 0.000 . 1 . . . A 29 ARG HE . 30160 1 337 . 1 1 29 29 ARG C C 13 175.712 0.000 . 1 . . . A 29 ARG C . 30160 1 338 . 1 1 29 29 ARG CA C 13 57.546 0.000 . 1 . . . A 29 ARG CA . 30160 1 339 . 1 1 29 29 ARG CB C 13 26.440 0.000 . 1 . . . A 29 ARG CB . 30160 1 340 . 1 1 29 29 ARG CG C 13 28.311 0.000 . 1 . . . A 29 ARG CG . 30160 1 341 . 1 1 29 29 ARG CD C 13 43.660 0.009 . 1 . . . A 29 ARG CD . 30160 1 342 . 1 1 29 29 ARG N N 15 115.697 0.012 . 1 . . . A 29 ARG N . 30160 1 343 . 1 1 29 29 ARG NE N 15 116.940 0.012 . 1 . . . A 29 ARG NE . 30160 1 344 . 1 1 30 30 TRP H H 1 7.122 0.001 . 1 . . . A 30 TRP H . 30160 1 345 . 1 1 30 30 TRP HA H 1 5.590 0.000 . 1 . . . A 30 TRP HA . 30160 1 346 . 1 1 30 30 TRP HB2 H 1 2.734 0.000 . 1 . . . A 30 TRP HB2 . 30160 1 347 . 1 1 30 30 TRP HB3 H 1 3.160 0.000 . 1 . . . A 30 TRP HB3 . 30160 1 348 . 1 1 30 30 TRP HD1 H 1 6.989 0.000 . 1 . . . A 30 TRP HD1 . 30160 1 349 . 1 1 30 30 TRP HE1 H 1 10.534 0.000 . 1 . . . A 30 TRP HE1 . 30160 1 350 . 1 1 30 30 TRP HE3 H 1 7.587 0.001 . 1 . . . A 30 TRP HE3 . 30160 1 351 . 1 1 30 30 TRP HZ2 H 1 7.566 0.000 . 1 . . . A 30 TRP HZ2 . 30160 1 352 . 1 1 30 30 TRP HZ3 H 1 7.192 0.001 . 1 . . . A 30 TRP HZ3 . 30160 1 353 . 1 1 30 30 TRP HH2 H 1 7.289 0.002 . 1 . . . A 30 TRP HH2 . 30160 1 354 . 1 1 30 30 TRP C C 13 177.451 0.000 . 1 . . . A 30 TRP C . 30160 1 355 . 1 1 30 30 TRP CA C 13 55.633 0.000 . 1 . . . A 30 TRP CA . 30160 1 356 . 1 1 30 30 TRP CB C 13 31.331 0.000 . 1 . . . A 30 TRP CB . 30160 1 357 . 1 1 30 30 TRP CD1 C 13 126.460 0.014 . 1 . . . A 30 TRP CD1 . 30160 1 358 . 1 1 30 30 TRP CE3 C 13 121.876 0.057 . 1 . . . A 30 TRP CE3 . 30160 1 359 . 1 1 30 30 TRP CZ2 C 13 114.545 0.036 . 1 . . . A 30 TRP CZ2 . 30160 1 360 . 1 1 30 30 TRP CZ3 C 13 122.236 0.017 . 1 . . . A 30 TRP CZ3 . 30160 1 361 . 1 1 30 30 TRP CH2 C 13 125.013 0.016 . 1 . . . A 30 TRP CH2 . 30160 1 362 . 1 1 30 30 TRP N N 15 112.217 0.008 . 1 . . . A 30 TRP N . 30160 1 363 . 1 1 30 30 TRP NE1 N 15 129.897 0.007 . 1 . . . A 30 TRP NE1 . 30160 1 364 . 1 1 31 31 CYS H H 1 8.586 0.000 . 1 . . . A 31 CYS H . 30160 1 365 . 1 1 31 31 CYS HA H 1 4.891 0.000 . 1 . . . A 31 CYS HA . 30160 1 366 . 1 1 31 31 CYS HB2 H 1 3.224 0.000 . 1 . . . A 31 CYS HB2 . 30160 1 367 . 1 1 31 31 CYS HB3 H 1 2.506 0.000 . 1 . . . A 31 CYS HB3 . 30160 1 368 . 1 1 31 31 CYS C C 13 174.332 0.000 . 1 . . . A 31 CYS C . 30160 1 369 . 1 1 31 31 CYS CA C 13 54.817 0.000 . 1 . . . A 31 CYS CA . 30160 1 370 . 1 1 31 31 CYS CB C 13 39.863 0.000 . 1 . . . A 31 CYS CB . 30160 1 371 . 1 1 31 31 CYS N N 15 119.106 0.012 . 1 . . . A 31 CYS N . 30160 1 372 . 1 1 32 32 LYS H H 1 9.494 0.000 . 1 . . . A 32 LYS H . 30160 1 373 . 1 1 32 32 LYS HA H 1 4.725 0.000 . 1 . . . A 32 LYS HA . 30160 1 374 . 1 1 32 32 LYS HB2 H 1 1.930 0.000 . 2 . . . A 32 LYS HB2 . 30160 1 375 . 1 1 32 32 LYS HB3 H 1 1.930 0.000 . 2 . . . A 32 LYS HB3 . 30160 1 376 . 1 1 32 32 LYS HG2 H 1 1.456 0.000 . 1 . . . A 32 LYS HG2 . 30160 1 377 . 1 1 32 32 LYS HG3 H 1 1.566 0.000 . 1 . . . A 32 LYS HG3 . 30160 1 378 . 1 1 32 32 LYS HD2 H 1 1.701 0.000 . 2 . . . A 32 LYS HD2 . 30160 1 379 . 1 1 32 32 LYS HD3 H 1 1.701 0.000 . 2 . . . A 32 LYS HD3 . 30160 1 380 . 1 1 32 32 LYS HE2 H 1 3.041 0.000 . 2 . . . A 32 LYS HE2 . 30160 1 381 . 1 1 32 32 LYS HE3 H 1 3.041 0.000 . 2 . . . A 32 LYS HE3 . 30160 1 382 . 1 1 32 32 LYS C C 13 174.535 0.000 . 1 . . . A 32 LYS C . 30160 1 383 . 1 1 32 32 LYS CA C 13 54.355 0.000 . 1 . . . A 32 LYS CA . 30160 1 384 . 1 1 32 32 LYS CB C 13 36.237 0.000 . 1 . . . A 32 LYS CB . 30160 1 385 . 1 1 32 32 LYS CG C 13 23.930 0.000 . 1 . . . A 32 LYS CG . 30160 1 386 . 1 1 32 32 LYS CD C 13 29.776 0.000 . 1 . . . A 32 LYS CD . 30160 1 387 . 1 1 32 32 LYS CE C 13 42.054 0.001 . 1 . . . A 32 LYS CE . 30160 1 388 . 1 1 32 32 LYS N N 15 124.756 0.001 . 1 . . . A 32 LYS N . 30160 1 389 . 1 1 33 33 TRP H H 1 7.951 0.000 . 1 . . . A 33 TRP H . 30160 1 390 . 1 1 33 33 TRP HA H 1 4.833 0.000 . 1 . . . A 33 TRP HA . 30160 1 391 . 1 1 33 33 TRP HB2 H 1 3.034 0.000 . 1 . . . A 33 TRP HB2 . 30160 1 392 . 1 1 33 33 TRP HB3 H 1 3.323 0.000 . 1 . . . A 33 TRP HB3 . 30160 1 393 . 1 1 33 33 TRP HD1 H 1 7.339 0.000 . 1 . . . A 33 TRP HD1 . 30160 1 394 . 1 1 33 33 TRP HE1 H 1 10.078 0.000 . 1 . . . A 33 TRP HE1 . 30160 1 395 . 1 1 33 33 TRP HE3 H 1 7.587 0.000 . 1 . . . A 33 TRP HE3 . 30160 1 396 . 1 1 33 33 TRP HZ2 H 1 7.421 0.001 . 1 . . . A 33 TRP HZ2 . 30160 1 397 . 1 1 33 33 TRP HZ3 H 1 7.192 0.001 . 1 . . . A 33 TRP HZ3 . 30160 1 398 . 1 1 33 33 TRP HH2 H 1 7.208 0.000 . 1 . . . A 33 TRP HH2 . 30160 1 399 . 1 1 33 33 TRP C C 13 176.685 0.000 . 1 . . . A 33 TRP C . 30160 1 400 . 1 1 33 33 TRP CA C 13 58.136 0.000 . 1 . . . A 33 TRP CA . 30160 1 401 . 1 1 33 33 TRP CB C 13 29.351 0.000 . 1 . . . A 33 TRP CB . 30160 1 402 . 1 1 33 33 TRP CD1 C 13 127.541 0.002 . 1 . . . A 33 TRP CD1 . 30160 1 403 . 1 1 33 33 TRP CE3 C 13 121.079 0.034 . 1 . . . A 33 TRP CE3 . 30160 1 404 . 1 1 33 33 TRP CZ2 C 13 114.484 0.004 . 1 . . . A 33 TRP CZ2 . 30160 1 405 . 1 1 33 33 TRP CZ3 C 13 122.236 0.017 . 1 . . . A 33 TRP CZ3 . 30160 1 406 . 1 1 33 33 TRP CH2 C 13 124.470 0.009 . 1 . . . A 33 TRP CH2 . 30160 1 407 . 1 1 33 33 TRP N N 15 121.744 0.004 . 1 . . . A 33 TRP N . 30160 1 408 . 1 1 33 33 TRP NE1 N 15 129.499 0.006 . 1 . . . A 33 TRP NE1 . 30160 1 409 . 1 1 34 34 GLN H H 1 8.739 0.000 . 1 . . . A 34 GLN H . 30160 1 410 . 1 1 34 34 GLN HA H 1 4.197 0.000 . 1 . . . A 34 GLN HA . 30160 1 411 . 1 1 34 34 GLN HB2 H 1 1.936 0.000 . 1 . . . A 34 GLN HB2 . 30160 1 412 . 1 1 34 34 GLN HB3 H 1 1.796 0.000 . 1 . . . A 34 GLN HB3 . 30160 1 413 . 1 1 34 34 GLN HG2 H 1 2.222 0.000 . 2 . . . A 34 GLN HG2 . 30160 1 414 . 1 1 34 34 GLN HG3 H 1 2.153 0.000 . 2 . . . A 34 GLN HG3 . 30160 1 415 . 1 1 34 34 GLN HE21 H 1 6.810 0.001 . 2 . . . A 34 GLN HE21 . 30160 1 416 . 1 1 34 34 GLN HE22 H 1 7.570 0.000 . 2 . . . A 34 GLN HE22 . 30160 1 417 . 1 1 34 34 GLN C C 13 173.649 0.000 . 1 . . . A 34 GLN C . 30160 1 418 . 1 1 34 34 GLN CA C 13 56.052 0.000 . 1 . . . A 34 GLN CA . 30160 1 419 . 1 1 34 34 GLN CB C 13 30.612 0.000 . 1 . . . A 34 GLN CB . 30160 1 420 . 1 1 34 34 GLN CG C 13 33.947 0.000 . 1 . . . A 34 GLN CG . 30160 1 421 . 1 1 34 34 GLN N N 15 126.388 0.008 . 1 . . . A 34 GLN N . 30160 1 422 . 1 1 34 34 GLN NE2 N 15 112.377 0.001 . 1 . . . A 34 GLN NE2 . 30160 1 423 . 1 1 35 35 ILE H H 1 7.573 0.000 . 1 . . . A 35 ILE H . 30160 1 424 . 1 1 35 35 ILE HA H 1 3.881 0.000 . 1 . . . A 35 ILE HA . 30160 1 425 . 1 1 35 35 ILE HB H 1 1.697 0.000 . 1 . . . A 35 ILE HB . 30160 1 426 . 1 1 35 35 ILE HG12 H 1 1.063 0.000 . 2 . . . A 35 ILE HG12 . 30160 1 427 . 1 1 35 35 ILE HG13 H 1 1.358 0.000 . 2 . . . A 35 ILE HG13 . 30160 1 428 . 1 1 35 35 ILE HG21 H 1 0.791 0.000 . 1 . . . A 35 ILE HG21 . 30160 1 429 . 1 1 35 35 ILE HG22 H 1 0.791 0.000 . 1 . . . A 35 ILE HG22 . 30160 1 430 . 1 1 35 35 ILE HG23 H 1 0.791 0.000 . 1 . . . A 35 ILE HG23 . 30160 1 431 . 1 1 35 35 ILE HD11 H 1 0.859 0.000 . 1 . . . A 35 ILE HD11 . 30160 1 432 . 1 1 35 35 ILE HD12 H 1 0.859 0.000 . 1 . . . A 35 ILE HD12 . 30160 1 433 . 1 1 35 35 ILE HD13 H 1 0.859 0.000 . 1 . . . A 35 ILE HD13 . 30160 1 434 . 1 1 35 35 ILE CA C 13 62.962 0.000 . 1 . . . A 35 ILE CA . 30160 1 435 . 1 1 35 35 ILE CB C 13 39.346 0.000 . 1 . . . A 35 ILE CB . 30160 1 436 . 1 1 35 35 ILE CG1 C 13 27.679 0.000 . 1 . . . A 35 ILE CG1 . 30160 1 437 . 1 1 35 35 ILE CG2 C 13 17.937 0.000 . 1 . . . A 35 ILE CG2 . 30160 1 438 . 1 1 35 35 ILE CD1 C 13 13.727 0.000 . 1 . . . A 35 ILE CD1 . 30160 1 439 . 1 1 35 35 ILE N N 15 127.459 0.011 . 1 . . . A 35 ILE N . 30160 1 stop_ save_