data_19085 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19085 _Entry.Title ; Novel method of protein purification for structural research. Example of ultra high resolution structure of SPI-2 inhibitor by X-ray and NMR spectroscopy. ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2013-03-12 _Entry.Accession_date 2013-03-12 _Entry.Last_release_date 2014-03-10 _Entry.Original_release_date 2014-03-10 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 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.Entry_ID 1 Martina 'Lenarcic Zivkovic' . . . 19085 2 Angela Dvornyk . . . 19085 3 Barbara Kludkiewicz . . . 19085 4 Edyta Kopera . . . 19085 5 Wlodzimierz Zagorski-Ostoja . . . 19085 6 Krystyna Grzelak . . . 19085 7 Igor Zhukov . . . 19085 8 Wojciech Bal . . . 19085 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 19085 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'Kazal family' . 19085 'serine protease inhibitor' . 19085 SPI-2 . 19085 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19085 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 96 19085 '15N chemical shifts' 42 19085 '1H chemical shifts' 241 19085 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2014-03-10 2013-03-12 original author . 19085 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 4hgu 'X-ray structure' 19085 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 19085 _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 'Ultrahigh resolution protein structure enabled by a non-enzymatic tag removal method. X-ray and NMR study of SPI-2 inhibitor' _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Not known' _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 Edyta Kopera . . . 19085 1 2 Szymon Krzywda . . . 19085 1 3 Martina 'Lenarcic Zivkovic' . . . 19085 1 4 Angela Dvornyk . . . 19085 1 5 Barbara Kludkiewicz . . . 19085 1 6 Krystyna Grzelak . . . 19085 1 7 Igor Zhukov . . . 19085 1 8 Wlodzimierz Zagorski-Ostoja . . . 19085 1 9 Mariusz Jaskolski . . . 19085 1 10 Wojciech Bal . . . 19085 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19085 _Assembly.ID 1 _Assembly.Name 'SPI-2 inhibitor' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'SPI-2 inhibitor' 1 $GmSPI_2 A . yes native no no . . . 19085 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 5 5 SG . 1 . 1 CYS 24 24 SG . . . . . . . . . . 19085 1 2 disulfide single . 1 . 1 CYS 13 13 SG . 1 . 1 CYS 39 39 SG . . . . . . . . . . 19085 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_GmSPI_2 _Entity.Sf_category entity _Entity.Sf_framecode GmSPI_2 _Entity.Entry_ID 19085 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name GmSPI_2 _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 ; EAAVCTTEWDPVCGKDGKTY SNLCWLNEAGVGLDHEGECL ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'Non-native residues 1-3 and 40 originated from cloning procedures and protein processing in Pichia pastoris.' _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 40 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 4317.768 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes UNP Q968S7 . SPI-2 . . . . . . . . . . . . . . 19085 1 2 no BMRB 16703 . spi2 . . . . . 97.50 45 100.00 100.00 5.01e-19 . . . . 19085 1 3 no BMRB 16704 . "SPI2 (T7Y)" . . . . . 97.50 45 97.44 97.44 3.01e-18 . . . . 19085 1 4 no BMRB 16705 . "SPI2 (T7A)" . . . . . 97.50 45 97.44 97.44 2.20e-18 . . . . 19085 1 5 no PDB 2M5X . "Novel Method Of Protein Purification For Structural Research. Example Of Ultra High Resolution Structure Of Spi-2 Inhibitor By " . . . . . 100.00 40 100.00 100.00 1.98e-19 . . . . 19085 1 6 no PDB 4HGU . "Crystal Structure Of Galleria Mellonella Silk Protease Inhibitor 2" . . . . . 100.00 40 100.00 100.00 1.98e-19 . . . . 19085 1 7 no GB AAK48526 . "silk protease inhibitor 2 precursor [Galleria mellonella]" . . . . . 92.50 58 100.00 100.00 3.50e-18 . . . . 19085 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 . GLU . 19085 1 2 . ALA . 19085 1 3 . ALA . 19085 1 4 . VAL . 19085 1 5 . CYS . 19085 1 6 . THR . 19085 1 7 . THR . 19085 1 8 . GLU . 19085 1 9 . TRP . 19085 1 10 . ASP . 19085 1 11 . PRO . 19085 1 12 . VAL . 19085 1 13 . CYS . 19085 1 14 . GLY . 19085 1 15 . LYS . 19085 1 16 . ASP . 19085 1 17 . GLY . 19085 1 18 . LYS . 19085 1 19 . THR . 19085 1 20 . TYR . 19085 1 21 . SER . 19085 1 22 . ASN . 19085 1 23 . LEU . 19085 1 24 . CYS . 19085 1 25 . TRP . 19085 1 26 . LEU . 19085 1 27 . ASN . 19085 1 28 . GLU . 19085 1 29 . ALA . 19085 1 30 . GLY . 19085 1 31 . VAL . 19085 1 32 . GLY . 19085 1 33 . LEU . 19085 1 34 . ASP . 19085 1 35 . HIS . 19085 1 36 . GLU . 19085 1 37 . GLY . 19085 1 38 . GLU . 19085 1 39 . CYS . 19085 1 40 . LEU . 19085 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 . GLU 1 1 19085 1 . ALA 2 2 19085 1 . ALA 3 3 19085 1 . VAL 4 4 19085 1 . CYS 5 5 19085 1 . THR 6 6 19085 1 . THR 7 7 19085 1 . GLU 8 8 19085 1 . TRP 9 9 19085 1 . ASP 10 10 19085 1 . PRO 11 11 19085 1 . VAL 12 12 19085 1 . CYS 13 13 19085 1 . GLY 14 14 19085 1 . LYS 15 15 19085 1 . ASP 16 16 19085 1 . GLY 17 17 19085 1 . LYS 18 18 19085 1 . THR 19 19 19085 1 . TYR 20 20 19085 1 . SER 21 21 19085 1 . ASN 22 22 19085 1 . LEU 23 23 19085 1 . CYS 24 24 19085 1 . TRP 25 25 19085 1 . LEU 26 26 19085 1 . ASN 27 27 19085 1 . GLU 28 28 19085 1 . ALA 29 29 19085 1 . GLY 30 30 19085 1 . VAL 31 31 19085 1 . GLY 32 32 19085 1 . LEU 33 33 19085 1 . ASP 34 34 19085 1 . HIS 35 35 19085 1 . GLU 36 36 19085 1 . GLY 37 37 19085 1 . GLU 38 38 19085 1 . CYS 39 39 19085 1 . LEU 40 40 19085 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 19085 _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 $GmSPI_2 . 7137 organism . 'Galleria mellonella' 'Greater wax moth' . . Eukaryota Metazoa Galleria mellonella . . . . . . . . . . . . . . . . 'Galleria mellonella' . . . . 19085 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 19085 _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 $GmSPI_2 . 'recombinant technology' 'Pichia pastoris' . . . Pichia pastoris . . . . . . . . . . . . . . . . pPICZalfaB . . . . . . 19085 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 19085 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% 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 'GmSPI 2' 'natural abundance' . . 1 $GmSPI_2 . . 0.5 . . mM . . . . 19085 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 19085 _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' 50 . mM 19085 1 pH 4.5 . pH 19085 1 pressure 1 . atm 19085 1 temperature 298 . K 19085 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 19085 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model 'Uniform NMR System' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 19085 _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 'Varian 800' Varian 'Uniform NMR System' . 800 . . . 19085 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 19085 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H TOCSY' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19085 1 2 '2D 1H-1H NOESY' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19085 1 3 '2D 1H-15N HSQC' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19085 1 4 '2D 1H-13C HSQC aliphatic' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19085 1 5 '2D 1H-13C HSQC aromatic' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19085 1 stop_ save_ save_NMR_spectrometer_expt _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt _NMR_spec_expt.Entry_ID 19085 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name . _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 1 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_1 _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_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 19085 _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 0.00 na indirect 0.251449530 . . . . . . . . . 19085 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 19085 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 19085 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 19085 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _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 3 '2D 1H-15N HSQC' . . . 19085 1 4 '2D 1H-13C HSQC aliphatic' . . . 19085 1 5 '2D 1H-13C HSQC aromatic' . . . 19085 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 GLU HA H 1 4.013 0.020 . 1 . . . A 1 GLU HA . 19085 1 2 . 1 1 1 1 GLU HB2 H 1 2.094 0.020 . 2 . . . A 1 GLU HB2 . 19085 1 3 . 1 1 1 1 GLU HB3 H 1 2.093 0.020 . 2 . . . A 1 GLU HB3 . 19085 1 4 . 1 1 1 1 GLU HG2 H 1 2.429 0.020 . 1 . . . A 1 GLU HG2 . 19085 1 5 . 1 1 1 1 GLU HG3 H 1 2.432 0.020 . 1 . . . A 1 GLU HG3 . 19085 1 6 . 1 1 1 1 GLU CA C 13 55.332 0.200 . 1 . . . A 1 GLU CA . 19085 1 7 . 1 1 1 1 GLU CB C 13 29.372 0.200 . 1 . . . A 1 GLU CB . 19085 1 8 . 1 1 1 1 GLU CG C 13 33.572 0.200 . 1 . . . A 1 GLU CG . 19085 1 9 . 1 1 2 2 ALA H H 1 8.685 0.020 . 1 . . . A 2 ALA H . 19085 1 10 . 1 1 2 2 ALA HA H 1 4.301 0.020 . 1 . . . A 2 ALA HA . 19085 1 11 . 1 1 2 2 ALA HB1 H 1 1.334 0.020 . 1 . . . A 2 ALA HB1 . 19085 1 12 . 1 1 2 2 ALA HB2 H 1 1.334 0.020 . 1 . . . A 2 ALA HB2 . 19085 1 13 . 1 1 2 2 ALA HB3 H 1 1.334 0.020 . 1 . . . A 2 ALA HB3 . 19085 1 14 . 1 1 2 2 ALA CA C 13 52.406 0.200 . 1 . . . A 2 ALA CA . 19085 1 15 . 1 1 2 2 ALA CB C 13 19.210 0.200 . 1 . . . A 2 ALA CB . 19085 1 16 . 1 1 2 2 ALA N N 15 126.951 0.200 . 1 . . . A 2 ALA N . 19085 1 17 . 1 1 3 3 ALA H H 1 8.328 0.020 . 1 . . . A 3 ALA H . 19085 1 18 . 1 1 3 3 ALA HA H 1 4.269 0.020 . 1 . . . A 3 ALA HA . 19085 1 19 . 1 1 3 3 ALA HB1 H 1 1.306 0.020 . 1 . . . A 3 ALA HB1 . 19085 1 20 . 1 1 3 3 ALA HB2 H 1 1.306 0.020 . 1 . . . A 3 ALA HB2 . 19085 1 21 . 1 1 3 3 ALA HB3 H 1 1.306 0.020 . 1 . . . A 3 ALA HB3 . 19085 1 22 . 1 1 3 3 ALA CA C 13 52.178 0.200 . 1 . . . A 3 ALA CA . 19085 1 23 . 1 1 3 3 ALA CB C 13 19.345 0.200 . 1 . . . A 3 ALA CB . 19085 1 24 . 1 1 3 3 ALA N N 15 124.358 0.200 . 1 . . . A 3 ALA N . 19085 1 25 . 1 1 4 4 VAL H H 1 8.107 0.020 . 1 . . . A 4 VAL H . 19085 1 26 . 1 1 4 4 VAL HA H 1 3.949 0.020 . 1 . . . A 4 VAL HA . 19085 1 27 . 1 1 4 4 VAL HB H 1 1.931 0.020 . 1 . . . A 4 VAL HB . 19085 1 28 . 1 1 4 4 VAL HG11 H 1 0.838 0.020 . 2 . . . A 4 VAL HG11 . 19085 1 29 . 1 1 4 4 VAL HG12 H 1 0.838 0.020 . 2 . . . A 4 VAL HG12 . 19085 1 30 . 1 1 4 4 VAL HG13 H 1 0.838 0.020 . 2 . . . A 4 VAL HG13 . 19085 1 31 . 1 1 4 4 VAL HG21 H 1 0.838 0.020 . 2 . . . A 4 VAL HG21 . 19085 1 32 . 1 1 4 4 VAL HG22 H 1 0.838 0.020 . 2 . . . A 4 VAL HG22 . 19085 1 33 . 1 1 4 4 VAL HG23 H 1 0.838 0.020 . 2 . . . A 4 VAL HG23 . 19085 1 34 . 1 1 4 4 VAL CA C 13 62.170 0.200 . 1 . . . A 4 VAL CA . 19085 1 35 . 1 1 4 4 VAL CB C 13 32.626 0.200 . 1 . . . A 4 VAL CB . 19085 1 36 . 1 1 4 4 VAL CG1 C 13 20.325 0.200 . 1 . . . A 4 VAL CG1 . 19085 1 37 . 1 1 4 4 VAL CG2 C 13 21.131 0.200 . 1 . . . A 4 VAL CG2 . 19085 1 38 . 1 1 4 4 VAL N N 15 119.842 0.200 . 1 . . . A 4 VAL N . 19085 1 39 . 1 1 5 5 CYS H H 1 7.666 0.020 . 1 . . . A 5 CYS H . 19085 1 40 . 1 1 5 5 CYS HA H 1 4.633 0.020 . 1 . . . A 5 CYS HA . 19085 1 41 . 1 1 5 5 CYS HB2 H 1 0.660 0.020 . 1 . . . A 5 CYS HB2 . 19085 1 42 . 1 1 5 5 CYS HB3 H 1 2.085 0.020 . 1 . . . A 5 CYS HB3 . 19085 1 43 . 1 1 5 5 CYS CB C 13 35.325 0.200 . 1 . . . A 5 CYS CB . 19085 1 44 . 1 1 5 5 CYS N N 15 121.502 0.200 . 1 . . . A 5 CYS N . 19085 1 45 . 1 1 6 6 THR H H 1 8.411 0.020 . 1 . . . A 6 THR H . 19085 1 46 . 1 1 6 6 THR HA H 1 4.674 0.006 . 1 . . . A 6 THR HA . 19085 1 47 . 1 1 6 6 THR HB H 1 4.730 0.005 . 1 . . . A 6 THR HB . 19085 1 48 . 1 1 6 6 THR HG21 H 1 1.368 0.020 . 1 . . . A 6 THR HG21 . 19085 1 49 . 1 1 6 6 THR HG22 H 1 1.368 0.020 . 1 . . . A 6 THR HG22 . 19085 1 50 . 1 1 6 6 THR HG23 H 1 1.368 0.020 . 1 . . . A 6 THR HG23 . 19085 1 51 . 1 1 6 6 THR CG2 C 13 19.226 0.200 . 1 . . . A 6 THR CG2 . 19085 1 52 . 1 1 6 6 THR N N 15 109.529 0.200 . 1 . . . A 6 THR N . 19085 1 53 . 1 1 7 7 THR H H 1 8.362 0.020 . 1 . . . A 7 THR H . 19085 1 54 . 1 1 7 7 THR HA H 1 4.729 0.020 . 1 . . . A 7 THR HA . 19085 1 55 . 1 1 7 7 THR HB H 1 4.639 0.020 . 1 . . . A 7 THR HB . 19085 1 56 . 1 1 7 7 THR HG21 H 1 1.277 0.020 . 1 . . . A 7 THR HG21 . 19085 1 57 . 1 1 7 7 THR HG22 H 1 1.277 0.020 . 1 . . . A 7 THR HG22 . 19085 1 58 . 1 1 7 7 THR HG23 H 1 1.277 0.020 . 1 . . . A 7 THR HG23 . 19085 1 59 . 1 1 7 7 THR CG2 C 13 21.199 0.200 . 1 . . . A 7 THR CG2 . 19085 1 60 . 1 1 7 7 THR N N 15 112.520 0.200 . 1 . . . A 7 THR N . 19085 1 61 . 1 1 8 8 GLU H H 1 7.885 0.020 . 1 . . . A 8 GLU H . 19085 1 62 . 1 1 8 8 GLU HA H 1 4.138 0.020 . 1 . . . A 8 GLU HA . 19085 1 63 . 1 1 8 8 GLU HB2 H 1 2.026 0.020 . 1 . . . A 8 GLU HB2 . 19085 1 64 . 1 1 8 8 GLU HB3 H 1 1.975 0.020 . 1 . . . A 8 GLU HB3 . 19085 1 65 . 1 1 8 8 GLU HG2 H 1 2.408 0.020 . 1 . . . A 8 GLU HG2 . 19085 1 66 . 1 1 8 8 GLU HG3 H 1 2.297 0.020 . 1 . . . A 8 GLU HG3 . 19085 1 67 . 1 1 8 8 GLU CA C 13 57.299 0.200 . 1 . . . A 8 GLU CA . 19085 1 68 . 1 1 8 8 GLU CB C 13 29.033 0.200 . 1 . . . A 8 GLU CB . 19085 1 69 . 1 1 8 8 GLU CG C 13 34.170 0.200 . 1 . . . A 8 GLU CG . 19085 1 70 . 1 1 8 8 GLU N N 15 123.121 0.200 . 1 . . . A 8 GLU N . 19085 1 71 . 1 1 9 9 TRP H H 1 8.799 0.020 . 1 . . . A 9 TRP H . 19085 1 72 . 1 1 9 9 TRP HA H 1 4.938 0.020 . 1 . . . A 9 TRP HA . 19085 1 73 . 1 1 9 9 TRP HB2 H 1 3.370 0.020 . 1 . . . A 9 TRP HB2 . 19085 1 74 . 1 1 9 9 TRP HB3 H 1 3.197 0.020 . 1 . . . A 9 TRP HB3 . 19085 1 75 . 1 1 9 9 TRP HD1 H 1 7.214 0.020 . 1 . . . A 9 TRP HD1 . 19085 1 76 . 1 1 9 9 TRP HE1 H 1 10.207 0.020 . 1 . . . A 9 TRP HE1 . 19085 1 77 . 1 1 9 9 TRP HE3 H 1 7.719 0.020 . 1 . . . A 9 TRP HE3 . 19085 1 78 . 1 1 9 9 TRP HZ2 H 1 7.437 0.020 . 1 . . . A 9 TRP HZ2 . 19085 1 79 . 1 1 9 9 TRP HZ3 H 1 7.010 0.020 . 1 . . . A 9 TRP HZ3 . 19085 1 80 . 1 1 9 9 TRP HH2 H 1 7.098 0.020 . 1 . . . A 9 TRP HH2 . 19085 1 81 . 1 1 9 9 TRP CB C 13 29.305 0.200 . 1 . . . A 9 TRP CB . 19085 1 82 . 1 1 9 9 TRP CD1 C 13 128.213 0.200 . 1 . . . A 9 TRP CD1 . 19085 1 83 . 1 1 9 9 TRP CZ2 C 13 114.466 0.200 . 1 . . . A 9 TRP CZ2 . 19085 1 84 . 1 1 9 9 TRP CZ3 C 13 121.816 0.200 . 1 . . . A 9 TRP CZ3 . 19085 1 85 . 1 1 9 9 TRP CH2 C 13 124.635 0.200 . 1 . . . A 9 TRP CH2 . 19085 1 86 . 1 1 9 9 TRP N N 15 126.973 0.200 . 1 . . . A 9 TRP N . 19085 1 87 . 1 1 9 9 TRP NE1 N 15 129.549 0.200 . 1 . . . A 9 TRP NE1 . 19085 1 88 . 1 1 10 10 ASP H H 1 8.790 0.020 . 1 . . . A 10 ASP H . 19085 1 89 . 1 1 10 10 ASP HA H 1 4.656 0.020 . 1 . . . A 10 ASP HA . 19085 1 90 . 1 1 10 10 ASP HB2 H 1 2.682 0.020 . 1 . . . A 10 ASP HB2 . 19085 1 91 . 1 1 10 10 ASP HB3 H 1 2.621 0.020 . 1 . . . A 10 ASP HB3 . 19085 1 92 . 1 1 10 10 ASP CA C 13 50.047 0.200 . 1 . . . A 10 ASP CA . 19085 1 93 . 1 1 10 10 ASP CB C 13 38.489 0.200 . 1 . . . A 10 ASP CB . 19085 1 94 . 1 1 10 10 ASP N N 15 126.641 0.200 . 1 . . . A 10 ASP N . 19085 1 95 . 1 1 11 11 PRO HA H 1 4.054 0.020 . 1 . . . A 11 PRO HA . 19085 1 96 . 1 1 11 11 PRO HB2 H 1 0.643 0.020 . 1 . . . A 11 PRO HB2 . 19085 1 97 . 1 1 11 11 PRO HB3 H 1 0.998 0.020 . 1 . . . A 11 PRO HB3 . 19085 1 98 . 1 1 11 11 PRO HG2 H 1 1.399 0.020 . 1 . . . A 11 PRO HG2 . 19085 1 99 . 1 1 11 11 PRO HG3 H 1 1.508 0.020 . 1 . . . A 11 PRO HG3 . 19085 1 100 . 1 1 11 11 PRO HD2 H 1 3.189 0.020 . 1 . . . A 11 PRO HD2 . 19085 1 101 . 1 1 11 11 PRO HD3 H 1 1.131 0.020 . 1 . . . A 11 PRO HD3 . 19085 1 102 . 1 1 11 11 PRO CA C 13 62.749 0.200 . 1 . . . A 11 PRO CA . 19085 1 103 . 1 1 11 11 PRO CB C 13 33.189 0.200 . 1 . . . A 11 PRO CB . 19085 1 104 . 1 1 11 11 PRO CG C 13 27.725 0.200 . 1 . . . A 11 PRO CG . 19085 1 105 . 1 1 11 11 PRO CD C 13 48.989 0.200 . 1 . . . A 11 PRO CD . 19085 1 106 . 1 1 12 12 VAL H H 1 8.078 0.020 . 1 . . . A 12 VAL H . 19085 1 107 . 1 1 12 12 VAL HA H 1 4.447 0.020 . 1 . . . A 12 VAL HA . 19085 1 108 . 1 1 12 12 VAL HB H 1 1.820 0.020 . 1 . . . A 12 VAL HB . 19085 1 109 . 1 1 12 12 VAL HG11 H 1 0.831 0.020 . 2 . . . A 12 VAL HG11 . 19085 1 110 . 1 1 12 12 VAL HG12 H 1 0.831 0.020 . 2 . . . A 12 VAL HG12 . 19085 1 111 . 1 1 12 12 VAL HG13 H 1 0.831 0.020 . 2 . . . A 12 VAL HG13 . 19085 1 112 . 1 1 12 12 VAL HG21 H 1 0.584 0.020 . 2 . . . A 12 VAL HG21 . 19085 1 113 . 1 1 12 12 VAL HG22 H 1 0.584 0.020 . 2 . . . A 12 VAL HG22 . 19085 1 114 . 1 1 12 12 VAL HG23 H 1 0.584 0.020 . 2 . . . A 12 VAL HG23 . 19085 1 115 . 1 1 12 12 VAL CG1 C 13 22.666 0.200 . 1 . . . A 12 VAL CG1 . 19085 1 116 . 1 1 12 12 VAL CG2 C 13 20.589 0.200 . 1 . . . A 12 VAL CG2 . 19085 1 117 . 1 1 12 12 VAL N N 15 110.024 0.200 . 1 . . . A 12 VAL N . 19085 1 118 . 1 1 13 13 CYS H H 1 8.431 0.020 . 1 . . . A 13 CYS H . 19085 1 119 . 1 1 13 13 CYS HA H 1 5.222 0.020 . 1 . . . A 13 CYS HA . 19085 1 120 . 1 1 13 13 CYS HB2 H 1 1.266 0.020 . 1 . . . A 13 CYS HB2 . 19085 1 121 . 1 1 13 13 CYS HB3 H 1 2.434 0.020 . 1 . . . A 13 CYS HB3 . 19085 1 122 . 1 1 13 13 CYS CA C 13 53.837 0.200 . 1 . . . A 13 CYS CA . 19085 1 123 . 1 1 13 13 CYS CB C 13 38.384 0.200 . 1 . . . A 13 CYS CB . 19085 1 124 . 1 1 13 13 CYS N N 15 120.371 0.200 . 1 . . . A 13 CYS N . 19085 1 125 . 1 1 14 14 GLY H H 1 9.577 0.020 . 1 . . . A 14 GLY H . 19085 1 126 . 1 1 14 14 GLY HA2 H 1 4.648 0.020 . 1 . . . A 14 GLY HA2 . 19085 1 127 . 1 1 14 14 GLY HA3 H 1 4.151 0.020 . 1 . . . A 14 GLY HA3 . 19085 1 128 . 1 1 14 14 GLY CA C 13 45.741 0.200 . 1 . . . A 14 GLY CA . 19085 1 129 . 1 1 14 14 GLY N N 15 116.333 0.200 . 1 . . . A 14 GLY N . 19085 1 130 . 1 1 15 15 LYS H H 1 8.838 0.020 . 1 . . . A 15 LYS H . 19085 1 131 . 1 1 15 15 LYS HA H 1 4.004 0.020 . 1 . . . A 15 LYS HA . 19085 1 132 . 1 1 15 15 LYS HB2 H 1 1.703 0.020 . 1 . . . A 15 LYS HB2 . 19085 1 133 . 1 1 15 15 LYS HB3 H 1 1.979 0.020 . 1 . . . A 15 LYS HB3 . 19085 1 134 . 1 1 15 15 LYS HG2 H 1 1.213 0.020 . 2 . . . A 15 LYS HG2 . 19085 1 135 . 1 1 15 15 LYS HG3 H 1 1.210 0.020 . 2 . . . A 15 LYS HG3 . 19085 1 136 . 1 1 15 15 LYS HD2 H 1 1.646 0.020 . 1 . . . A 15 LYS HD2 . 19085 1 137 . 1 1 15 15 LYS HD3 H 1 1.589 0.020 . 1 . . . A 15 LYS HD3 . 19085 1 138 . 1 1 15 15 LYS HE2 H 1 2.973 0.020 . 2 . . . A 15 LYS HE2 . 19085 1 139 . 1 1 15 15 LYS HE3 H 1 2.974 0.020 . 2 . . . A 15 LYS HE3 . 19085 1 140 . 1 1 15 15 LYS CA C 13 59.084 0.200 . 1 . . . A 15 LYS CA . 19085 1 141 . 1 1 15 15 LYS CB C 13 32.259 0.200 . 1 . . . A 15 LYS CB . 19085 1 142 . 1 1 15 15 LYS CG C 13 26.452 0.200 . 1 . . . A 15 LYS CG . 19085 1 143 . 1 1 15 15 LYS CE C 13 41.913 0.200 . 1 . . . A 15 LYS CE . 19085 1 144 . 1 1 15 15 LYS N N 15 122.042 0.200 . 1 . . . A 15 LYS N . 19085 1 145 . 1 1 16 16 ASP H H 1 8.354 0.020 . 1 . . . A 16 ASP H . 19085 1 146 . 1 1 16 16 ASP HA H 1 4.405 0.020 . 1 . . . A 16 ASP HA . 19085 1 147 . 1 1 16 16 ASP HB2 H 1 2.966 0.020 . 1 . . . A 16 ASP HB2 . 19085 1 148 . 1 1 16 16 ASP HB3 H 1 2.648 0.020 . 1 . . . A 16 ASP HB3 . 19085 1 149 . 1 1 16 16 ASP CB C 13 39.824 0.200 . 1 . . . A 16 ASP CB . 19085 1 150 . 1 1 16 16 ASP N N 15 116.512 0.200 . 1 . . . A 16 ASP N . 19085 1 151 . 1 1 17 17 GLY H H 1 8.215 0.020 . 1 . . . A 17 GLY H . 19085 1 152 . 1 1 17 17 GLY HA2 H 1 4.089 0.020 . 1 . . . A 17 GLY HA2 . 19085 1 153 . 1 1 17 17 GLY HA3 H 1 3.640 0.020 . 1 . . . A 17 GLY HA3 . 19085 1 154 . 1 1 17 17 GLY CA C 13 45.730 0.200 . 1 . . . A 17 GLY CA . 19085 1 155 . 1 1 17 17 GLY N N 15 108.685 0.200 . 1 . . . A 17 GLY N . 19085 1 156 . 1 1 18 18 LYS H H 1 7.827 0.020 . 1 . . . A 18 LYS H . 19085 1 157 . 1 1 18 18 LYS HA H 1 4.396 0.020 . 1 . . . A 18 LYS HA . 19085 1 158 . 1 1 18 18 LYS HB2 H 1 1.764 0.020 . 1 . . . A 18 LYS HB2 . 19085 1 159 . 1 1 18 18 LYS HB3 H 1 1.390 0.020 . 1 . . . A 18 LYS HB3 . 19085 1 160 . 1 1 18 18 LYS HG2 H 1 1.091 0.020 . 1 . . . A 18 LYS HG2 . 19085 1 161 . 1 1 18 18 LYS HG3 H 1 0.928 0.020 . 1 . . . A 18 LYS HG3 . 19085 1 162 . 1 1 18 18 LYS HD2 H 1 1.523 0.020 . 1 . . . A 18 LYS HD2 . 19085 1 163 . 1 1 18 18 LYS HD3 H 1 1.454 0.020 . 1 . . . A 18 LYS HD3 . 19085 1 164 . 1 1 18 18 LYS HE2 H 1 2.789 0.020 . 2 . . . A 18 LYS HE2 . 19085 1 165 . 1 1 18 18 LYS HE3 H 1 2.789 0.020 . 2 . . . A 18 LYS HE3 . 19085 1 166 . 1 1 18 18 LYS CA C 13 54.813 0.200 . 1 . . . A 18 LYS CA . 19085 1 167 . 1 1 18 18 LYS CB C 13 33.625 0.200 . 1 . . . A 18 LYS CB . 19085 1 168 . 1 1 18 18 LYS CG C 13 25.294 0.200 . 1 . . . A 18 LYS CG . 19085 1 169 . 1 1 18 18 LYS CD C 13 28.902 0.200 . 1 . . . A 18 LYS CD . 19085 1 170 . 1 1 18 18 LYS CE C 13 42.326 0.200 . 1 . . . A 18 LYS CE . 19085 1 171 . 1 1 18 18 LYS N N 15 121.419 0.200 . 1 . . . A 18 LYS N . 19085 1 172 . 1 1 19 19 THR H H 1 8.344 0.020 . 1 . . . A 19 THR H . 19085 1 173 . 1 1 19 19 THR HA H 1 4.843 0.020 . 1 . . . A 19 THR HA . 19085 1 174 . 1 1 19 19 THR HB H 1 3.992 0.020 . 1 . . . A 19 THR HB . 19085 1 175 . 1 1 19 19 THR HG21 H 1 1.131 0.020 . 1 . . . A 19 THR HG21 . 19085 1 176 . 1 1 19 19 THR HG22 H 1 1.131 0.020 . 1 . . . A 19 THR HG22 . 19085 1 177 . 1 1 19 19 THR HG23 H 1 1.131 0.020 . 1 . . . A 19 THR HG23 . 19085 1 178 . 1 1 19 19 THR CB C 13 69.515 0.200 . 1 . . . A 19 THR CB . 19085 1 179 . 1 1 19 19 THR CG2 C 13 23.928 0.200 . 1 . . . A 19 THR CG2 . 19085 1 180 . 1 1 19 19 THR N N 15 121.800 0.200 . 1 . . . A 19 THR N . 19085 1 181 . 1 1 20 20 TYR H H 1 9.355 0.020 . 1 . . . A 20 TYR H . 19085 1 182 . 1 1 20 20 TYR HA H 1 4.508 0.020 . 1 . . . A 20 TYR HA . 19085 1 183 . 1 1 20 20 TYR HB2 H 1 2.553 0.020 . 1 . . . A 20 TYR HB2 . 19085 1 184 . 1 1 20 20 TYR HB3 H 1 2.865 0.020 . 1 . . . A 20 TYR HB3 . 19085 1 185 . 1 1 20 20 TYR HD1 H 1 6.969 0.020 . 3 . . . A 20 TYR HD1 . 19085 1 186 . 1 1 20 20 TYR HD2 H 1 6.969 0.020 . 3 . . . A 20 TYR HD2 . 19085 1 187 . 1 1 20 20 TYR CB C 13 41.681 0.200 . 1 . . . A 20 TYR CB . 19085 1 188 . 1 1 20 20 TYR CD1 C 13 133.349 0.200 . 1 . . . A 20 TYR CD1 . 19085 1 189 . 1 1 20 20 TYR CD2 C 13 133.349 0.200 . 1 . . . A 20 TYR CD2 . 19085 1 190 . 1 1 20 20 TYR N N 15 127.910 0.200 . 1 . . . A 20 TYR N . 19085 1 191 . 1 1 21 21 SER H H 1 9.035 0.020 . 1 . . . A 21 SER H . 19085 1 192 . 1 1 21 21 SER HA H 1 3.804 0.020 . 1 . . . A 21 SER HA . 19085 1 193 . 1 1 21 21 SER HB2 H 1 4.010 0.020 . 1 . . . A 21 SER HB2 . 19085 1 194 . 1 1 21 21 SER HB3 H 1 3.895 0.020 . 1 . . . A 21 SER HB3 . 19085 1 195 . 1 1 21 21 SER CA C 13 61.968 0.200 . 1 . . . A 21 SER CA . 19085 1 196 . 1 1 21 21 SER CB C 13 63.517 0.200 . 1 . . . A 21 SER CB . 19085 1 197 . 1 1 21 21 SER N N 15 116.849 0.200 . 1 . . . A 21 SER N . 19085 1 198 . 1 1 22 22 ASN H H 1 7.344 0.020 . 1 . . . A 22 ASN H . 19085 1 199 . 1 1 22 22 ASN HA H 1 4.813 0.020 . 1 . . . A 22 ASN HA . 19085 1 200 . 1 1 22 22 ASN HB2 H 1 3.035 0.020 . 1 . . . A 22 ASN HB2 . 19085 1 201 . 1 1 22 22 ASN HB3 H 1 3.441 0.020 . 1 . . . A 22 ASN HB3 . 19085 1 202 . 1 1 22 22 ASN HD21 H 1 8.400 0.020 . 1 . . . A 22 ASN HD21 . 19085 1 203 . 1 1 22 22 ASN HD22 H 1 6.549 0.020 . 1 . . . A 22 ASN HD22 . 19085 1 204 . 1 1 22 22 ASN CB C 13 40.080 0.200 . 1 . . . A 22 ASN CB . 19085 1 205 . 1 1 22 22 ASN N N 15 105.634 0.200 . 1 . . . A 22 ASN N . 19085 1 206 . 1 1 22 22 ASN ND2 N 15 116.393 0.200 . 1 . . . A 22 ASN ND2 . 19085 1 207 . 1 1 23 23 LEU H H 1 8.832 0.020 . 1 . . . A 23 LEU H . 19085 1 208 . 1 1 23 23 LEU HA H 1 3.857 0.020 . 1 . . . A 23 LEU HA . 19085 1 209 . 1 1 23 23 LEU HB2 H 1 1.648 0.020 . 1 . . . A 23 LEU HB2 . 19085 1 210 . 1 1 23 23 LEU HB3 H 1 1.558 0.020 . 1 . . . A 23 LEU HB3 . 19085 1 211 . 1 1 23 23 LEU HG H 1 1.697 0.020 . 1 . . . A 23 LEU HG . 19085 1 212 . 1 1 23 23 LEU HD11 H 1 0.855 0.020 . 2 . . . A 23 LEU HD11 . 19085 1 213 . 1 1 23 23 LEU HD12 H 1 0.855 0.020 . 2 . . . A 23 LEU HD12 . 19085 1 214 . 1 1 23 23 LEU HD13 H 1 0.855 0.020 . 2 . . . A 23 LEU HD13 . 19085 1 215 . 1 1 23 23 LEU HD21 H 1 0.908 0.020 . 2 . . . A 23 LEU HD21 . 19085 1 216 . 1 1 23 23 LEU HD22 H 1 0.908 0.020 . 2 . . . A 23 LEU HD22 . 19085 1 217 . 1 1 23 23 LEU HD23 H 1 0.908 0.020 . 2 . . . A 23 LEU HD23 . 19085 1 218 . 1 1 23 23 LEU CA C 13 57.560 0.200 . 1 . . . A 23 LEU CA . 19085 1 219 . 1 1 23 23 LEU CB C 13 42.864 0.200 . 1 . . . A 23 LEU CB . 19085 1 220 . 1 1 23 23 LEU CD1 C 13 25.176 0.200 . 1 . . . A 23 LEU CD1 . 19085 1 221 . 1 1 23 23 LEU CD2 C 13 24.580 0.200 . 1 . . . A 23 LEU CD2 . 19085 1 222 . 1 1 23 23 LEU N N 15 118.802 0.200 . 1 . . . A 23 LEU N . 19085 1 223 . 1 1 24 24 CYS H H 1 8.180 0.020 . 1 . . . A 24 CYS H . 19085 1 224 . 1 1 24 24 CYS HA H 1 4.139 0.020 . 1 . . . A 24 CYS HA . 19085 1 225 . 1 1 24 24 CYS HB2 H 1 2.747 0.020 . 1 . . . A 24 CYS HB2 . 19085 1 226 . 1 1 24 24 CYS HB3 H 1 3.189 0.020 . 1 . . . A 24 CYS HB3 . 19085 1 227 . 1 1 24 24 CYS CA C 13 60.622 0.200 . 1 . . . A 24 CYS CA . 19085 1 228 . 1 1 24 24 CYS CB C 13 35.293 0.200 . 1 . . . A 24 CYS CB . 19085 1 229 . 1 1 24 24 CYS N N 15 119.567 0.200 . 1 . . . A 24 CYS N . 19085 1 230 . 1 1 25 25 TRP H H 1 7.587 0.020 . 1 . . . A 25 TRP H . 19085 1 231 . 1 1 25 25 TRP HA H 1 4.340 0.020 . 1 . . . A 25 TRP HA . 19085 1 232 . 1 1 25 25 TRP HB2 H 1 3.231 0.020 . 1 . . . A 25 TRP HB2 . 19085 1 233 . 1 1 25 25 TRP HB3 H 1 3.748 0.020 . 1 . . . A 25 TRP HB3 . 19085 1 234 . 1 1 25 25 TRP HD1 H 1 7.369 0.020 . 1 . . . A 25 TRP HD1 . 19085 1 235 . 1 1 25 25 TRP HE1 H 1 9.739 0.020 . 1 . . . A 25 TRP HE1 . 19085 1 236 . 1 1 25 25 TRP HE3 H 1 7.853 0.020 . 1 . . . A 25 TRP HE3 . 19085 1 237 . 1 1 25 25 TRP HZ2 H 1 7.196 0.020 . 1 . . . A 25 TRP HZ2 . 19085 1 238 . 1 1 25 25 TRP HZ3 H 1 7.169 0.020 . 1 . . . A 25 TRP HZ3 . 19085 1 239 . 1 1 25 25 TRP HH2 H 1 7.210 0.020 . 1 . . . A 25 TRP HH2 . 19085 1 240 . 1 1 25 25 TRP CB C 13 30.325 0.200 . 1 . . . A 25 TRP CB . 19085 1 241 . 1 1 25 25 TRP CD1 C 13 128.832 0.200 . 1 . . . A 25 TRP CD1 . 19085 1 242 . 1 1 25 25 TRP CZ2 C 13 114.930 0.200 . 1 . . . A 25 TRP CZ2 . 19085 1 243 . 1 1 25 25 TRP CZ3 C 13 121.513 0.200 . 1 . . . A 25 TRP CZ3 . 19085 1 244 . 1 1 25 25 TRP CH2 C 13 124.814 0.200 . 1 . . . A 25 TRP CH2 . 19085 1 245 . 1 1 25 25 TRP N N 15 120.561 0.200 . 1 . . . A 25 TRP N . 19085 1 246 . 1 1 25 25 TRP NE1 N 15 127.729 0.200 . 1 . . . A 25 TRP NE1 . 19085 1 247 . 1 1 26 26 LEU H H 1 7.312 0.020 . 1 . . . A 26 LEU H . 19085 1 248 . 1 1 26 26 LEU HA H 1 2.935 0.020 . 1 . . . A 26 LEU HA . 19085 1 249 . 1 1 26 26 LEU HB2 H 1 0.969 0.020 . 1 . . . A 26 LEU HB2 . 19085 1 250 . 1 1 26 26 LEU HB3 H 1 1.752 0.020 . 1 . . . A 26 LEU HB3 . 19085 1 251 . 1 1 26 26 LEU HG H 1 1.298 0.020 . 1 . . . A 26 LEU HG . 19085 1 252 . 1 1 26 26 LEU HD11 H 1 0.587 0.020 . 2 . . . A 26 LEU HD11 . 19085 1 253 . 1 1 26 26 LEU HD12 H 1 0.587 0.020 . 2 . . . A 26 LEU HD12 . 19085 1 254 . 1 1 26 26 LEU HD13 H 1 0.587 0.020 . 2 . . . A 26 LEU HD13 . 19085 1 255 . 1 1 26 26 LEU HD21 H 1 0.328 0.020 . 2 . . . A 26 LEU HD21 . 19085 1 256 . 1 1 26 26 LEU HD22 H 1 0.328 0.020 . 2 . . . A 26 LEU HD22 . 19085 1 257 . 1 1 26 26 LEU HD23 H 1 0.328 0.020 . 2 . . . A 26 LEU HD23 . 19085 1 258 . 1 1 26 26 LEU CA C 13 58.635 0.200 . 1 . . . A 26 LEU CA . 19085 1 259 . 1 1 26 26 LEU CB C 13 41.365 0.200 . 1 . . . A 26 LEU CB . 19085 1 260 . 1 1 26 26 LEU CG C 13 25.785 0.200 . 1 . . . A 26 LEU CG . 19085 1 261 . 1 1 26 26 LEU CD1 C 13 26.945 0.200 . 1 . . . A 26 LEU CD1 . 19085 1 262 . 1 1 26 26 LEU CD2 C 13 26.296 0.200 . 1 . . . A 26 LEU CD2 . 19085 1 263 . 1 1 26 26 LEU N N 15 122.581 0.200 . 1 . . . A 26 LEU N . 19085 1 264 . 1 1 27 27 ASN H H 1 8.444 0.020 . 1 . . . A 27 ASN H . 19085 1 265 . 1 1 27 27 ASN HA H 1 4.411 0.020 . 1 . . . A 27 ASN HA . 19085 1 266 . 1 1 27 27 ASN HB2 H 1 2.882 0.020 . 1 . . . A 27 ASN HB2 . 19085 1 267 . 1 1 27 27 ASN HB3 H 1 2.751 0.020 . 1 . . . A 27 ASN HB3 . 19085 1 268 . 1 1 27 27 ASN HD21 H 1 7.521 0.020 . 1 . . . A 27 ASN HD21 . 19085 1 269 . 1 1 27 27 ASN HD22 H 1 6.614 0.020 . 1 . . . A 27 ASN HD22 . 19085 1 270 . 1 1 27 27 ASN CB C 13 37.644 0.200 . 1 . . . A 27 ASN CB . 19085 1 271 . 1 1 27 27 ASN N N 15 117.645 0.200 . 1 . . . A 27 ASN N . 19085 1 272 . 1 1 27 27 ASN ND2 N 15 110.687 0.200 . 1 . . . A 27 ASN ND2 . 19085 1 273 . 1 1 28 28 GLU H H 1 8.365 0.020 . 1 . . . A 28 GLU H . 19085 1 274 . 1 1 28 28 GLU HA H 1 4.017 0.020 . 1 . . . A 28 GLU HA . 19085 1 275 . 1 1 28 28 GLU HB2 H 1 2.260 0.020 . 1 . . . A 28 GLU HB2 . 19085 1 276 . 1 1 28 28 GLU HB3 H 1 2.140 0.020 . 1 . . . A 28 GLU HB3 . 19085 1 277 . 1 1 28 28 GLU HG2 H 1 2.510 0.020 . 1 . . . A 28 GLU HG2 . 19085 1 278 . 1 1 28 28 GLU HG3 H 1 2.476 0.020 . 1 . . . A 28 GLU HG3 . 19085 1 279 . 1 1 28 28 GLU CA C 13 58.804 0.200 . 1 . . . A 28 GLU CA . 19085 1 280 . 1 1 28 28 GLU CB C 13 28.166 0.200 . 1 . . . A 28 GLU CB . 19085 1 281 . 1 1 28 28 GLU CG C 13 33.929 0.200 . 1 . . . A 28 GLU CG . 19085 1 282 . 1 1 28 28 GLU N N 15 121.101 0.200 . 1 . . . A 28 GLU N . 19085 1 283 . 1 1 29 29 ALA H H 1 7.530 0.020 . 1 . . . A 29 ALA H . 19085 1 284 . 1 1 29 29 ALA HA H 1 4.335 0.020 . 1 . . . A 29 ALA HA . 19085 1 285 . 1 1 29 29 ALA HB1 H 1 1.643 0.020 . 1 . . . A 29 ALA HB1 . 19085 1 286 . 1 1 29 29 ALA HB2 H 1 1.643 0.020 . 1 . . . A 29 ALA HB2 . 19085 1 287 . 1 1 29 29 ALA HB3 H 1 1.643 0.020 . 1 . . . A 29 ALA HB3 . 19085 1 288 . 1 1 29 29 ALA CA C 13 52.561 0.200 . 1 . . . A 29 ALA CA . 19085 1 289 . 1 1 29 29 ALA CB C 13 18.678 0.200 . 1 . . . A 29 ALA CB . 19085 1 290 . 1 1 29 29 ALA N N 15 120.397 0.200 . 1 . . . A 29 ALA N . 19085 1 291 . 1 1 30 30 GLY H H 1 7.793 0.020 . 1 . . . A 30 GLY H . 19085 1 292 . 1 1 30 30 GLY HA2 H 1 3.912 0.020 . 1 . . . A 30 GLY HA2 . 19085 1 293 . 1 1 30 30 GLY HA3 H 1 3.818 0.020 . 1 . . . A 30 GLY HA3 . 19085 1 294 . 1 1 30 30 GLY CA C 13 46.111 0.200 . 1 . . . A 30 GLY CA . 19085 1 295 . 1 1 30 30 GLY N N 15 106.021 0.200 . 1 . . . A 30 GLY N . 19085 1 296 . 1 1 31 31 VAL H H 1 6.611 0.020 . 1 . . . A 31 VAL H . 19085 1 297 . 1 1 31 31 VAL HA H 1 4.066 0.020 . 1 . . . A 31 VAL HA . 19085 1 298 . 1 1 31 31 VAL HB H 1 1.707 0.020 . 1 . . . A 31 VAL HB . 19085 1 299 . 1 1 31 31 VAL HG11 H 1 1.071 0.020 . 2 . . . A 31 VAL HG11 . 19085 1 300 . 1 1 31 31 VAL HG12 H 1 1.071 0.020 . 2 . . . A 31 VAL HG12 . 19085 1 301 . 1 1 31 31 VAL HG13 H 1 1.071 0.020 . 2 . . . A 31 VAL HG13 . 19085 1 302 . 1 1 31 31 VAL HG21 H 1 0.882 0.020 . 2 . . . A 31 VAL HG21 . 19085 1 303 . 1 1 31 31 VAL HG22 H 1 0.882 0.020 . 2 . . . A 31 VAL HG22 . 19085 1 304 . 1 1 31 31 VAL HG23 H 1 0.882 0.020 . 2 . . . A 31 VAL HG23 . 19085 1 305 . 1 1 31 31 VAL CA C 13 60.934 0.200 . 1 . . . A 31 VAL CA . 19085 1 306 . 1 1 31 31 VAL CG1 C 13 21.084 0.200 . 1 . . . A 31 VAL CG1 . 19085 1 307 . 1 1 31 31 VAL CG2 C 13 20.247 0.200 . 1 . . . A 31 VAL CG2 . 19085 1 308 . 1 1 31 31 VAL N N 15 116.550 0.200 . 1 . . . A 31 VAL N . 19085 1 309 . 1 1 32 32 GLY H H 1 8.551 0.020 . 1 . . . A 32 GLY H . 19085 1 310 . 1 1 32 32 GLY HA2 H 1 3.893 0.020 . 1 . . . A 32 GLY HA2 . 19085 1 311 . 1 1 32 32 GLY HA3 H 1 3.650 0.020 . 1 . . . A 32 GLY HA3 . 19085 1 312 . 1 1 32 32 GLY CA C 13 44.572 0.200 . 1 . . . A 32 GLY CA . 19085 1 313 . 1 1 32 32 GLY N N 15 110.423 0.200 . 1 . . . A 32 GLY N . 19085 1 314 . 1 1 33 33 LEU H H 1 8.613 0.020 . 1 . . . A 33 LEU H . 19085 1 315 . 1 1 33 33 LEU HA H 1 3.949 0.020 . 1 . . . A 33 LEU HA . 19085 1 316 . 1 1 33 33 LEU HB2 H 1 1.783 0.020 . 1 . . . A 33 LEU HB2 . 19085 1 317 . 1 1 33 33 LEU HB3 H 1 1.195 0.020 . 1 . . . A 33 LEU HB3 . 19085 1 318 . 1 1 33 33 LEU HG H 1 1.018 0.020 . 1 . . . A 33 LEU HG . 19085 1 319 . 1 1 33 33 LEU HD11 H 1 0.773 0.020 . 2 . . . A 33 LEU HD11 . 19085 1 320 . 1 1 33 33 LEU HD12 H 1 0.773 0.020 . 2 . . . A 33 LEU HD12 . 19085 1 321 . 1 1 33 33 LEU HD13 H 1 0.773 0.020 . 2 . . . A 33 LEU HD13 . 19085 1 322 . 1 1 33 33 LEU HD21 H 1 0.583 0.020 . 2 . . . A 33 LEU HD21 . 19085 1 323 . 1 1 33 33 LEU HD22 H 1 0.583 0.020 . 2 . . . A 33 LEU HD22 . 19085 1 324 . 1 1 33 33 LEU HD23 H 1 0.583 0.020 . 2 . . . A 33 LEU HD23 . 19085 1 325 . 1 1 33 33 LEU CA C 13 55.823 0.200 . 1 . . . A 33 LEU CA . 19085 1 326 . 1 1 33 33 LEU CB C 13 43.070 0.200 . 1 . . . A 33 LEU CB . 19085 1 327 . 1 1 33 33 LEU CG C 13 27.055 0.200 . 1 . . . A 33 LEU CG . 19085 1 328 . 1 1 33 33 LEU CD1 C 13 26.107 0.200 . 1 . . . A 33 LEU CD1 . 19085 1 329 . 1 1 33 33 LEU CD2 C 13 24.589 0.200 . 1 . . . A 33 LEU CD2 . 19085 1 330 . 1 1 33 33 LEU N N 15 124.291 0.200 . 1 . . . A 33 LEU N . 19085 1 331 . 1 1 34 34 ASP H H 1 9.091 0.020 . 1 . . . A 34 ASP H . 19085 1 332 . 1 1 34 34 ASP HA H 1 4.789 0.020 . 1 . . . A 34 ASP HA . 19085 1 333 . 1 1 34 34 ASP HB2 H 1 2.016 0.020 . 1 . . . A 34 ASP HB2 . 19085 1 334 . 1 1 34 34 ASP HB3 H 1 2.424 0.020 . 1 . . . A 34 ASP HB3 . 19085 1 335 . 1 1 34 34 ASP CB C 13 42.065 0.200 . 1 . . . A 34 ASP CB . 19085 1 336 . 1 1 34 34 ASP N N 15 126.710 0.200 . 1 . . . A 34 ASP N . 19085 1 337 . 1 1 35 35 HIS H H 1 7.302 0.020 . 1 . . . A 35 HIS H . 19085 1 338 . 1 1 35 35 HIS HA H 1 4.822 0.020 . 1 . . . A 35 HIS HA . 19085 1 339 . 1 1 35 35 HIS HB2 H 1 3.454 0.020 . 1 . . . A 35 HIS HB2 . 19085 1 340 . 1 1 35 35 HIS HB3 H 1 3.251 0.020 . 1 . . . A 35 HIS HB3 . 19085 1 341 . 1 1 35 35 HIS HD2 H 1 7.174 0.020 . 1 . . . A 35 HIS HD2 . 19085 1 342 . 1 1 35 35 HIS HE1 H 1 8.556 0.020 . 1 . . . A 35 HIS HE1 . 19085 1 343 . 1 1 35 35 HIS CB C 13 30.351 0.200 . 1 . . . A 35 HIS CB . 19085 1 344 . 1 1 35 35 HIS CD2 C 13 122.395 0.200 . 1 . . . A 35 HIS CD2 . 19085 1 345 . 1 1 35 35 HIS CE1 C 13 136.331 0.200 . 1 . . . A 35 HIS CE1 . 19085 1 346 . 1 1 35 35 HIS N N 15 106.163 0.200 . 1 . . . A 35 HIS N . 19085 1 347 . 1 1 36 36 GLU H H 1 9.309 0.020 . 1 . . . A 36 GLU H . 19085 1 348 . 1 1 36 36 GLU HA H 1 4.209 0.020 . 1 . . . A 36 GLU HA . 19085 1 349 . 1 1 36 36 GLU HB2 H 1 2.086 0.020 . 1 . . . A 36 GLU HB2 . 19085 1 350 . 1 1 36 36 GLU HB3 H 1 2.274 0.020 . 1 . . . A 36 GLU HB3 . 19085 1 351 . 1 1 36 36 GLU HG2 H 1 2.420 0.020 . 1 . . . A 36 GLU HG2 . 19085 1 352 . 1 1 36 36 GLU HG3 H 1 2.539 0.020 . 1 . . . A 36 GLU HG3 . 19085 1 353 . 1 1 36 36 GLU CA C 13 57.734 0.200 . 1 . . . A 36 GLU CA . 19085 1 354 . 1 1 36 36 GLU CB C 13 29.241 0.200 . 1 . . . A 36 GLU CB . 19085 1 355 . 1 1 36 36 GLU CG C 13 34.259 0.200 . 1 . . . A 36 GLU CG . 19085 1 356 . 1 1 36 36 GLU N N 15 120.636 0.200 . 1 . . . A 36 GLU N . 19085 1 357 . 1 1 37 37 GLY H H 1 8.153 0.020 . 1 . . . A 37 GLY H . 19085 1 358 . 1 1 37 37 GLY HA2 H 1 3.465 0.020 . 1 . . . A 37 GLY HA2 . 19085 1 359 . 1 1 37 37 GLY HA3 H 1 4.552 0.020 . 1 . . . A 37 GLY HA3 . 19085 1 360 . 1 1 37 37 GLY CA C 13 44.550 0.200 . 1 . . . A 37 GLY CA . 19085 1 361 . 1 1 37 37 GLY N N 15 115.205 0.200 . 1 . . . A 37 GLY N . 19085 1 362 . 1 1 38 38 GLU H H 1 8.099 0.020 . 1 . . . A 38 GLU H . 19085 1 363 . 1 1 38 38 GLU HA H 1 3.899 0.020 . 1 . . . A 38 GLU HA . 19085 1 364 . 1 1 38 38 GLU HB2 H 1 2.093 0.020 . 1 . . . A 38 GLU HB2 . 19085 1 365 . 1 1 38 38 GLU HB3 H 1 1.976 0.020 . 1 . . . A 38 GLU HB3 . 19085 1 366 . 1 1 38 38 GLU HG2 H 1 2.378 0.020 . 1 . . . A 38 GLU HG2 . 19085 1 367 . 1 1 38 38 GLU HG3 H 1 2.429 0.020 . 1 . . . A 38 GLU HG3 . 19085 1 368 . 1 1 38 38 GLU CA C 13 56.221 0.200 . 1 . . . A 38 GLU CA . 19085 1 369 . 1 1 38 38 GLU CB C 13 29.513 0.200 . 1 . . . A 38 GLU CB . 19085 1 370 . 1 1 38 38 GLU CG C 13 34.648 0.200 . 1 . . . A 38 GLU CG . 19085 1 371 . 1 1 38 38 GLU N N 15 112.146 0.200 . 1 . . . A 38 GLU N . 19085 1 372 . 1 1 39 39 CYS H H 1 8.370 0.020 . 1 . . . A 39 CYS H . 19085 1 373 . 1 1 39 39 CYS HA H 1 4.556 0.020 . 1 . . . A 39 CYS HA . 19085 1 374 . 1 1 39 39 CYS HB2 H 1 2.569 0.020 . 1 . . . A 39 CYS HB2 . 19085 1 375 . 1 1 39 39 CYS HB3 H 1 3.246 0.020 . 1 . . . A 39 CYS HB3 . 19085 1 376 . 1 1 39 39 CYS CB C 13 37.325 0.200 . 1 . . . A 39 CYS CB . 19085 1 377 . 1 1 39 39 CYS N N 15 119.239 0.200 . 1 . . . A 39 CYS N . 19085 1 378 . 1 1 40 40 LEU H H 1 8.439 0.020 . 1 . . . A 40 LEU H . 19085 1 379 . 1 1 40 40 LEU N N 15 127.841 0.200 . 1 . . . A 40 LEU N . 19085 1 stop_ save_