data_16704 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16704 _Entry.Title ; SPI2 (T7Y) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2010-02-03 _Entry.Accession_date 2010-02-03 _Entry.Last_release_date 2012-08-03 _Entry.Original_release_date 2012-08-03 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.13 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details 'Structure of atypical Kazal-type serine proteinase inhibitor solved by NMR spectroscopy' _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 Ursula Nowicka . . . 16704 2 Barbara Kludkiewicz . . . 16704 3 Krystyna Grzelak . . . 16704 4 Wlodzimierz Zagorski-Ostoja . . . 16704 5 Igor Zhukov . . . 16704 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' . 16704 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'atypical Kazal-type inhibitor' . 16704 'NMR spectroscopy' . 16704 'serine proteinase inhibitor' . 16704 'silk proteinase inhibitor 2' . 16704 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 16704 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 250 16704 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 . . 2012-08-03 2010-02-03 original author . 16704 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 16703 SPI2 16704 BMRB 16705 SPI2(T7A) 16704 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 16704 _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 'High-resolution structure of atypical serine proteinase inhibitors by means of NMR spectroscopy' _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 Ursula Nowicka . . . 16704 1 2 Barbara Kludkiewicz . . . 16704 1 3 Krystyna Grzelak . . . 16704 1 4 Wlodzimierz Zagorski-Ostoja . . . 16704 1 5 Igor Zhukov . . . 16704 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16704 _Assembly.ID 1 _Assembly.Name 'SPI2 (T7Y)' _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 'SPI2 (T7Y)' 1 $entity A . yes native no no . . . 16704 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 . . . . . . . . . . 16704 1 2 disulfide single . 1 . 1 CYS 13 13 SG . 1 . 1 CYS 39 39 SG . . . . . . . . . . 16704 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 16704 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'SPI2 (T7Y)' _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 ; EAAVCTYEWDPVCGKDGKTY SNLCWLNEAGVGLDHEGECH HHHHH ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 45 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment '22-58 fragment of silk protease inhibitor 2' _Entity.Mutation 'Thr7 to Tyr' _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 5095.572 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 16703 . spi2 . . . . . 100.00 45 97.78 97.78 2.40e-22 . . . . 16704 1 2 no BMRB 16705 . "SPI2 (T7A)" . . . . . 100.00 45 97.78 97.78 2.68e-22 . . . . 16704 1 3 no BMRB 19085 . GmSPI_2 . . . . . 86.67 40 97.44 97.44 3.38e-18 . . . . 16704 1 4 no PDB 2M5X . "Novel Method Of Protein Purification For Structural Research. Example Of Ultra High Resolution Structure Of Spi-2 Inhibitor By " . . . . . 86.67 40 97.44 97.44 3.38e-18 . . . . 16704 1 5 no PDB 4HGU . "Crystal Structure Of Galleria Mellonella Silk Protease Inhibitor 2" . . . . . 86.67 40 97.44 97.44 3.38e-18 . . . . 16704 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'serine protease inhibitor' 16704 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 . 16704 1 2 . ALA . 16704 1 3 . ALA . 16704 1 4 . VAL . 16704 1 5 . CYS . 16704 1 6 . THR . 16704 1 7 . TYR . 16704 1 8 . GLU . 16704 1 9 . TRP . 16704 1 10 . ASP . 16704 1 11 . PRO . 16704 1 12 . VAL . 16704 1 13 . CYS . 16704 1 14 . GLY . 16704 1 15 . LYS . 16704 1 16 . ASP . 16704 1 17 . GLY . 16704 1 18 . LYS . 16704 1 19 . THR . 16704 1 20 . TYR . 16704 1 21 . SER . 16704 1 22 . ASN . 16704 1 23 . LEU . 16704 1 24 . CYS . 16704 1 25 . TRP . 16704 1 26 . LEU . 16704 1 27 . ASN . 16704 1 28 . GLU . 16704 1 29 . ALA . 16704 1 30 . GLY . 16704 1 31 . VAL . 16704 1 32 . GLY . 16704 1 33 . LEU . 16704 1 34 . ASP . 16704 1 35 . HIS . 16704 1 36 . GLU . 16704 1 37 . GLY . 16704 1 38 . GLU . 16704 1 39 . CYS . 16704 1 40 . HIS . 16704 1 41 . HIS . 16704 1 42 . HIS . 16704 1 43 . HIS . 16704 1 44 . HIS . 16704 1 45 . HIS . 16704 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 16704 1 . ALA 2 2 16704 1 . ALA 3 3 16704 1 . VAL 4 4 16704 1 . CYS 5 5 16704 1 . THR 6 6 16704 1 . TYR 7 7 16704 1 . GLU 8 8 16704 1 . TRP 9 9 16704 1 . ASP 10 10 16704 1 . PRO 11 11 16704 1 . VAL 12 12 16704 1 . CYS 13 13 16704 1 . GLY 14 14 16704 1 . LYS 15 15 16704 1 . ASP 16 16 16704 1 . GLY 17 17 16704 1 . LYS 18 18 16704 1 . THR 19 19 16704 1 . TYR 20 20 16704 1 . SER 21 21 16704 1 . ASN 22 22 16704 1 . LEU 23 23 16704 1 . CYS 24 24 16704 1 . TRP 25 25 16704 1 . LEU 26 26 16704 1 . ASN 27 27 16704 1 . GLU 28 28 16704 1 . ALA 29 29 16704 1 . GLY 30 30 16704 1 . VAL 31 31 16704 1 . GLY 32 32 16704 1 . LEU 33 33 16704 1 . ASP 34 34 16704 1 . HIS 35 35 16704 1 . GLU 36 36 16704 1 . GLY 37 37 16704 1 . GLU 38 38 16704 1 . CYS 39 39 16704 1 . HIS 40 40 16704 1 . HIS 41 41 16704 1 . HIS 42 42 16704 1 . HIS 43 43 16704 1 . HIS 44 44 16704 1 . HIS 45 45 16704 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 16704 _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 $entity . 7137 organism . 'Galleria Mellonella' 'greater wax moth' . . Eukaryota Metazoa Galleria Mellonella . . . . . . . . . . . . . . . . . . . . . 16704 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 16704 _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 $entity . 'recombinant technology' 'Pichia pastoris' . . . Pichia pastoris . . . . . . . . . . . . . . . . pPICZalfaB . . . . . . 16704 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 16704 _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 'spi2 (T7Y)' 'natural abundance' . . 1 $entity . . 1.0 . . mM . . . . 16704 1 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 16704 1 3 D2O 'natural abundance' . . . . . . 10 . . % . . . . 16704 1 4 NaCl 'natural abundance' . . . . . . 50 . . mM . . . . 16704 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 16704 _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 16704 1 pH 3.5 . pH 16704 1 pressure 1 . atm 16704 1 temperature 298 . K 16704 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 16704 _Software.ID 1 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 16704 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 16704 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 16704 _Software.ID 2 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 16704 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 16704 2 'data analysis' 16704 2 'peak picking' 16704 2 stop_ save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 16704 _Software.ID 3 _Software.Name CNS _Software.Version 1.2 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 16704 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 16704 3 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 16704 _Software.ID 4 _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' . . 16704 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 16704 4 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 16704 _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_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 16704 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model UnityPlus _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 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 16704 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Varian 'Uniform NMR System' . 800 . . . 16704 1 2 spectrometer_2 Varian UnityPlus . 500 . . . 16704 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 16704 _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 . . . . . . . . . . . . . . . . . . . . . 16704 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16704 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16704 1 4 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16704 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 16704 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 16704 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 16704 _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-1H NOESY' . . . 16704 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 4.010 0.001 . 1 . . . . 1 GLU HA . 16704 1 2 . 1 1 1 1 GLU HB2 H 1 2.126 0.003 . 1 . . . . 1 GLU HB2 . 16704 1 3 . 1 1 1 1 GLU HB3 H 1 2.126 0.003 . 1 . . . . 1 GLU HB3 . 16704 1 4 . 1 1 1 1 GLU HG2 H 1 2.514 0.000 . 1 . . . . 1 GLU HG2 . 16704 1 5 . 1 1 1 1 GLU HG3 H 1 2.514 0.000 . 1 . . . . 1 GLU HG3 . 16704 1 6 . 1 1 2 2 ALA H H 1 8.703 0.001 . 1 . . . . 2 ALA H . 16704 1 7 . 1 1 2 2 ALA HA H 1 4.312 0.002 . 1 . . . . 2 ALA HA . 16704 1 8 . 1 1 2 2 ALA HB1 H 1 1.361 0.007 . 1 . . . . 2 ALA QB . 16704 1 9 . 1 1 2 2 ALA HB2 H 1 1.361 0.007 . 1 . . . . 2 ALA QB . 16704 1 10 . 1 1 2 2 ALA HB3 H 1 1.361 0.007 . 1 . . . . 2 ALA QB . 16704 1 11 . 1 1 3 3 ALA H H 1 8.353 0.004 . 1 . . . . 3 ALA H . 16704 1 12 . 1 1 3 3 ALA HA H 1 4.295 0.005 . 1 . . . . 3 ALA HA . 16704 1 13 . 1 1 3 3 ALA HB1 H 1 1.335 0.003 . 1 . . . . 3 ALA QB . 16704 1 14 . 1 1 3 3 ALA HB2 H 1 1.335 0.003 . 1 . . . . 3 ALA QB . 16704 1 15 . 1 1 3 3 ALA HB3 H 1 1.335 0.003 . 1 . . . . 3 ALA QB . 16704 1 16 . 1 1 4 4 VAL H H 1 8.101 0.001 . 1 . . . . 4 VAL H . 16704 1 17 . 1 1 4 4 VAL HA H 1 3.948 0.004 . 1 . . . . 4 VAL HA . 16704 1 18 . 1 1 4 4 VAL HB H 1 1.941 0.003 . 1 . . . . 4 VAL HB . 16704 1 19 . 1 1 4 4 VAL HG11 H 1 0.852 0.001 . 2 . . . . 4 VAL QG1 . 16704 1 20 . 1 1 4 4 VAL HG12 H 1 0.852 0.001 . 2 . . . . 4 VAL QG1 . 16704 1 21 . 1 1 4 4 VAL HG13 H 1 0.852 0.001 . 2 . . . . 4 VAL QG1 . 16704 1 22 . 1 1 4 4 VAL HG21 H 1 0.816 0.003 . 2 . . . . 4 VAL QG2 . 16704 1 23 . 1 1 4 4 VAL HG22 H 1 0.816 0.003 . 2 . . . . 4 VAL QG2 . 16704 1 24 . 1 1 4 4 VAL HG23 H 1 0.816 0.003 . 2 . . . . 4 VAL QG2 . 16704 1 25 . 1 1 5 5 CYS H H 1 7.544 0.002 . 1 . . . . 5 CYS H . 16704 1 26 . 1 1 5 5 CYS HA H 1 4.516 0.002 . 1 . . . . 5 CYS HA . 16704 1 27 . 1 1 5 5 CYS HB2 H 1 0.474 0.005 . 1 . . . . 5 CYS HB2 . 16704 1 28 . 1 1 5 5 CYS HB3 H 1 1.923 0.004 . 1 . . . . 5 CYS HB3 . 16704 1 29 . 1 1 6 6 THR H H 1 8.236 0.004 . 1 . . . . 6 THR H . 16704 1 30 . 1 1 6 6 THR HA H 1 4.595 0.010 . 1 . . . . 6 THR HA . 16704 1 31 . 1 1 6 6 THR HB H 1 4.514 0.003 . 1 . . . . 6 THR HB . 16704 1 32 . 1 1 6 6 THR HG21 H 1 1.245 0.007 . 1 . . . . 6 THR QG2 . 16704 1 33 . 1 1 6 6 THR HG22 H 1 1.245 0.007 . 1 . . . . 6 THR QG2 . 16704 1 34 . 1 1 6 6 THR HG23 H 1 1.245 0.007 . 1 . . . . 6 THR QG2 . 16704 1 35 . 1 1 7 7 TYR H H 1 8.861 0.003 . 1 . . . . 7 TYR H . 16704 1 36 . 1 1 7 7 TYR HA H 1 4.883 0.000 . 1 . . . . 7 TYR HA . 16704 1 37 . 1 1 7 7 TYR HB2 H 1 3.565 0.004 . 2 . . . . 7 TYR HB2 . 16704 1 38 . 1 1 7 7 TYR HB3 H 1 2.790 0.002 . 2 . . . . 7 TYR HB3 . 16704 1 39 . 1 1 7 7 TYR HD1 H 1 6.819 0.002 . 1 . . . . 7 TYR HD1 . 16704 1 40 . 1 1 7 7 TYR HD2 H 1 6.819 0.002 . 1 . . . . 7 TYR HD2 . 16704 1 41 . 1 1 7 7 TYR HE1 H 1 7.263 0.002 . 1 . . . . 7 TYR HE1 . 16704 1 42 . 1 1 7 7 TYR HE2 H 1 7.263 0.002 . 1 . . . . 7 TYR HE2 . 16704 1 43 . 1 1 8 8 GLU H H 1 8.082 0.002 . 1 . . . . 8 GLU H . 16704 1 44 . 1 1 8 8 GLU HA H 1 4.178 0.003 . 1 . . . . 8 GLU HA . 16704 1 45 . 1 1 8 8 GLU HB2 H 1 2.085 0.002 . 2 . . . . 8 GLU HB2 . 16704 1 46 . 1 1 8 8 GLU HB3 H 1 1.997 0.002 . 2 . . . . 8 GLU HB3 . 16704 1 47 . 1 1 8 8 GLU HG2 H 1 2.367 0.003 . 2 . . . . 8 GLU HG2 . 16704 1 48 . 1 1 8 8 GLU HG3 H 1 2.277 0.003 . 2 . . . . 8 GLU HG3 . 16704 1 49 . 1 1 9 9 TRP H H 1 8.839 0.003 . 1 . . . . 9 TRP H . 16704 1 50 . 1 1 9 9 TRP HA H 1 4.988 0.004 . 1 . . . . 9 TRP HA . 16704 1 51 . 1 1 9 9 TRP HB2 H 1 3.384 0.004 . 1 . . . . 9 TRP HB2 . 16704 1 52 . 1 1 9 9 TRP HB3 H 1 3.205 0.003 . 1 . . . . 9 TRP HB3 . 16704 1 53 . 1 1 9 9 TRP HD1 H 1 7.230 0.003 . 1 . . . . 9 TRP HD1 . 16704 1 54 . 1 1 9 9 TRP HE1 H 1 10.257 0.003 . 1 . . . . 9 TRP HE1 . 16704 1 55 . 1 1 9 9 TRP HE3 H 1 7.727 0.002 . 1 . . . . 9 TRP HE3 . 16704 1 56 . 1 1 9 9 TRP HH2 H 1 7.079 0.003 . 1 . . . . 9 TRP HH2 . 16704 1 57 . 1 1 9 9 TRP HZ2 H 1 7.417 0.005 . 1 . . . . 9 TRP HZ2 . 16704 1 58 . 1 1 9 9 TRP HZ3 H 1 6.952 0.002 . 1 . . . . 9 TRP HZ3 . 16704 1 59 . 1 1 10 10 ASP H H 1 8.792 0.005 . 1 . . . . 10 ASP H . 16704 1 60 . 1 1 10 10 ASP HA H 1 4.701 0.003 . 1 . . . . 10 ASP HA . 16704 1 61 . 1 1 10 10 ASP HB2 H 1 2.671 0.004 . 1 . . . . 10 ASP HB2 . 16704 1 62 . 1 1 10 10 ASP HB3 H 1 2.572 0.002 . 1 . . . . 10 ASP HB3 . 16704 1 63 . 1 1 11 11 PRO HA H 1 4.042 0.002 . 1 . . . . 11 PRO HA . 16704 1 64 . 1 1 11 11 PRO HB2 H 1 0.972 0.003 . 1 . . . . 11 PRO HB2 . 16704 1 65 . 1 1 11 11 PRO HB3 H 1 0.571 0.004 . 1 . . . . 11 PRO HB3 . 16704 1 66 . 1 1 11 11 PRO HD2 H 1 3.199 0.001 . 1 . . . . 11 PRO HD2 . 16704 1 67 . 1 1 11 11 PRO HD3 H 1 1.111 0.002 . 1 . . . . 11 PRO HD3 . 16704 1 68 . 1 1 11 11 PRO HG2 H 1 1.508 0.002 . 1 . . . . 11 PRO HG2 . 16704 1 69 . 1 1 11 11 PRO HG3 H 1 1.411 0.003 . 1 . . . . 11 PRO HG3 . 16704 1 70 . 1 1 12 12 VAL H H 1 8.055 0.003 . 1 . . . . 12 VAL H . 16704 1 71 . 1 1 12 12 VAL HA H 1 4.436 0.001 . 1 . . . . 12 VAL HA . 16704 1 72 . 1 1 12 12 VAL HB H 1 1.825 0.003 . 1 . . . . 12 VAL HB . 16704 1 73 . 1 1 12 12 VAL HG11 H 1 0.844 0.005 . 1 . . . . 12 VAL QG1 . 16704 1 74 . 1 1 12 12 VAL HG12 H 1 0.844 0.005 . 1 . . . . 12 VAL QG1 . 16704 1 75 . 1 1 12 12 VAL HG13 H 1 0.844 0.005 . 1 . . . . 12 VAL QG1 . 16704 1 76 . 1 1 12 12 VAL HG21 H 1 0.588 0.003 . 1 . . . . 12 VAL QG2 . 16704 1 77 . 1 1 12 12 VAL HG22 H 1 0.588 0.003 . 1 . . . . 12 VAL QG2 . 16704 1 78 . 1 1 12 12 VAL HG23 H 1 0.588 0.003 . 1 . . . . 12 VAL QG2 . 16704 1 79 . 1 1 13 13 CYS H H 1 8.442 0.003 . 1 . . . . 13 CYS H . 16704 1 80 . 1 1 13 13 CYS HA H 1 5.222 0.001 . 1 . . . . 13 CYS HA . 16704 1 81 . 1 1 13 13 CYS HB2 H 1 2.384 0.003 . 1 . . . . 13 CYS HB2 . 16704 1 82 . 1 1 13 13 CYS HB3 H 1 1.324 0.004 . 1 . . . . 13 CYS HB3 . 16704 1 83 . 1 1 14 14 GLY H H 1 9.590 0.003 . 1 . . . . 14 GLY H . 16704 1 84 . 1 1 14 14 GLY HA2 H 1 4.658 0.000 . 1 . . . . 14 GLY HA2 . 16704 1 85 . 1 1 14 14 GLY HA3 H 1 4.145 0.004 . 1 . . . . 14 GLY HA3 . 16704 1 86 . 1 1 15 15 LYS H H 1 8.869 0.004 . 1 . . . . 15 LYS H . 16704 1 87 . 1 1 15 15 LYS HA H 1 4.010 0.004 . 1 . . . . 15 LYS HA . 16704 1 88 . 1 1 15 15 LYS HB2 H 1 1.729 0.005 . 1 . . . . 15 LYS HB2 . 16704 1 89 . 1 1 15 15 LYS HB3 H 1 1.995 0.002 . 1 . . . . 15 LYS HB3 . 16704 1 90 . 1 1 15 15 LYS HD2 H 1 1.664 0.003 . 1 . . . . 15 LYS HD2 . 16704 1 91 . 1 1 15 15 LYS HD3 H 1 1.616 0.004 . 1 . . . . 15 LYS HD3 . 16704 1 92 . 1 1 15 15 LYS HE2 H 1 2.988 0.005 . 1 . . . . 15 LYS HE2 . 16704 1 93 . 1 1 15 15 LYS HE3 H 1 2.988 0.005 . 1 . . . . 15 LYS HE3 . 16704 1 94 . 1 1 15 15 LYS HG2 H 1 1.232 0.003 . 1 . . . . 15 LYS HG2 . 16704 1 95 . 1 1 15 15 LYS HG3 H 1 1.232 0.003 . 1 . . . . 15 LYS HG3 . 16704 1 96 . 1 1 15 15 LYS HZ1 H 1 7.567 0.003 . 1 . . . . 15 LYS HZ1 . 16704 1 97 . 1 1 15 15 LYS HZ2 H 1 7.567 0.003 . 1 . . . . 15 LYS HZ2 . 16704 1 98 . 1 1 15 15 LYS HZ3 H 1 7.567 0.003 . 1 . . . . 15 LYS HZ3 . 16704 1 99 . 1 1 16 16 ASP H H 1 8.362 0.003 . 1 . . . . 16 ASP H . 16704 1 100 . 1 1 16 16 ASP HA H 1 4.404 0.001 . 1 . . . . 16 ASP HA . 16704 1 101 . 1 1 16 16 ASP HB2 H 1 2.677 0.003 . 1 . . . . 16 ASP HB2 . 16704 1 102 . 1 1 16 16 ASP HB3 H 1 2.985 0.005 . 1 . . . . 16 ASP HB3 . 16704 1 103 . 1 1 17 17 GLY H H 1 8.260 0.004 . 1 . . . . 17 GLY H . 16704 1 104 . 1 1 17 17 GLY HA2 H 1 4.146 0.002 . 2 . . . . 17 GLY HA2 . 16704 1 105 . 1 1 17 17 GLY HA3 H 1 3.654 0.003 . 2 . . . . 17 GLY HA3 . 16704 1 106 . 1 1 18 18 LYS H H 1 7.917 0.002 . 1 . . . . 18 LYS H . 16704 1 107 . 1 1 18 18 LYS HA H 1 4.403 0.001 . 1 . . . . 18 LYS HA . 16704 1 108 . 1 1 18 18 LYS HB2 H 1 1.402 0.003 . 1 . . . . 18 LYS HB2 . 16704 1 109 . 1 1 18 18 LYS HB3 H 1 1.799 0.003 . 1 . . . . 18 LYS HB3 . 16704 1 110 . 1 1 18 18 LYS HD2 H 1 1.543 0.001 . 1 . . . . 18 LYS HD2 . 16704 1 111 . 1 1 18 18 LYS HD3 H 1 1.448 0.004 . 1 . . . . 18 LYS HD3 . 16704 1 112 . 1 1 18 18 LYS HE2 H 1 2.795 0.003 . 1 . . . . 18 LYS HE2 . 16704 1 113 . 1 1 18 18 LYS HE3 H 1 2.795 0.003 . 1 . . . . 18 LYS HE3 . 16704 1 114 . 1 1 18 18 LYS HG2 H 1 0.929 0.003 . 1 . . . . 18 LYS HG2 . 16704 1 115 . 1 1 18 18 LYS HG3 H 1 1.099 0.005 . 1 . . . . 18 LYS HG3 . 16704 1 116 . 1 1 18 18 LYS HZ1 H 1 7.422 0.002 . 1 . . . . 18 LYS HZ1 . 16704 1 117 . 1 1 18 18 LYS HZ2 H 1 7.422 0.002 . 1 . . . . 18 LYS HZ2 . 16704 1 118 . 1 1 18 18 LYS HZ3 H 1 7.422 0.002 . 1 . . . . 18 LYS HZ3 . 16704 1 119 . 1 1 19 19 THR H H 1 8.382 0.003 . 1 . . . . 19 THR H . 16704 1 120 . 1 1 19 19 THR HA H 1 4.864 0.000 . 1 . . . . 19 THR HA . 16704 1 121 . 1 1 19 19 THR HB H 1 4.040 0.002 . 1 . . . . 19 THR HB . 16704 1 122 . 1 1 19 19 THR HG21 H 1 1.162 0.004 . 1 . . . . 19 THR QG2 . 16704 1 123 . 1 1 19 19 THR HG22 H 1 1.162 0.004 . 1 . . . . 19 THR QG2 . 16704 1 124 . 1 1 19 19 THR HG23 H 1 1.162 0.004 . 1 . . . . 19 THR QG2 . 16704 1 125 . 1 1 20 20 TYR H H 1 9.361 0.002 . 1 . . . . 20 TYR H . 16704 1 126 . 1 1 20 20 TYR HA H 1 4.501 0.004 . 1 . . . . 20 TYR HA . 16704 1 127 . 1 1 20 20 TYR HB2 H 1 2.884 0.004 . 1 . . . . 20 TYR HB2 . 16704 1 128 . 1 1 20 20 TYR HB3 H 1 2.560 0.003 . 1 . . . . 20 TYR HB3 . 16704 1 129 . 1 1 20 20 TYR HD1 H 1 6.981 0.002 . 1 . . . . 20 TYR HD1 . 16704 1 130 . 1 1 20 20 TYR HD2 H 1 6.981 0.002 . 1 . . . . 20 TYR HD2 . 16704 1 131 . 1 1 20 20 TYR HE1 H 1 7.136 0.004 . 1 . . . . 20 TYR HE1 . 16704 1 132 . 1 1 20 20 TYR HE2 H 1 7.136 0.004 . 1 . . . . 20 TYR HE2 . 16704 1 133 . 1 1 21 21 SER H H 1 9.116 0.003 . 1 . . . . 21 SER H . 16704 1 134 . 1 1 21 21 SER HA H 1 3.847 0.004 . 1 . . . . 21 SER HA . 16704 1 135 . 1 1 21 21 SER HB2 H 1 3.920 0.003 . 1 . . . . 21 SER HB2 . 16704 1 136 . 1 1 21 21 SER HB3 H 1 4.028 0.003 . 1 . . . . 21 SER HB3 . 16704 1 137 . 1 1 22 22 ASN H H 1 7.347 0.002 . 1 . . . . 22 ASN H . 16704 1 138 . 1 1 22 22 ASN HA H 1 4.837 0.001 . 1 . . . . 22 ASN HA . 16704 1 139 . 1 1 22 22 ASN HB2 H 1 3.041 0.003 . 1 . . . . 22 ASN HB2 . 16704 1 140 . 1 1 22 22 ASN HB3 H 1 3.416 0.004 . 1 . . . . 22 ASN HB3 . 16704 1 141 . 1 1 22 22 ASN HD21 H 1 6.609 0.003 . 1 . . . . 22 ASN HD21 . 16704 1 142 . 1 1 22 22 ASN HD22 H 1 8.289 0.003 . 1 . . . . 22 ASN HD22 . 16704 1 143 . 1 1 23 23 LEU H H 1 8.862 0.003 . 1 . . . . 23 LEU H . 16704 1 144 . 1 1 23 23 LEU HA H 1 3.843 0.004 . 1 . . . . 23 LEU HA . 16704 1 145 . 1 1 23 23 LEU HB2 H 1 1.660 0.003 . 1 . . . . 23 LEU HB2 . 16704 1 146 . 1 1 23 23 LEU HB3 H 1 1.546 0.002 . 1 . . . . 23 LEU HB3 . 16704 1 147 . 1 1 23 23 LEU HD11 H 1 0.849 0.002 . 1 . . . . 23 LEU QD1 . 16704 1 148 . 1 1 23 23 LEU HD12 H 1 0.849 0.002 . 1 . . . . 23 LEU QD1 . 16704 1 149 . 1 1 23 23 LEU HD13 H 1 0.849 0.002 . 1 . . . . 23 LEU QD1 . 16704 1 150 . 1 1 23 23 LEU HD21 H 1 0.907 0.002 . 1 . . . . 23 LEU QD2 . 16704 1 151 . 1 1 23 23 LEU HD22 H 1 0.907 0.002 . 1 . . . . 23 LEU QD2 . 16704 1 152 . 1 1 23 23 LEU HD23 H 1 0.907 0.002 . 1 . . . . 23 LEU QD2 . 16704 1 153 . 1 1 23 23 LEU HG H 1 1.749 0.003 . 1 . . . . 23 LEU HG . 16704 1 154 . 1 1 24 24 CYS H H 1 8.157 0.004 . 1 . . . . 24 CYS H . 16704 1 155 . 1 1 24 24 CYS HA H 1 4.093 0.005 . 1 . . . . 24 CYS HA . 16704 1 156 . 1 1 24 24 CYS HB2 H 1 2.702 0.003 . 1 . . . . 24 CYS HB2 . 16704 1 157 . 1 1 24 24 CYS HB3 H 1 3.102 0.003 . 1 . . . . 24 CYS HB3 . 16704 1 158 . 1 1 25 25 TRP H H 1 7.496 0.002 . 1 . . . . 25 TRP H . 16704 1 159 . 1 1 25 25 TRP HA H 1 4.305 0.002 . 1 . . . . 25 TRP HA . 16704 1 160 . 1 1 25 25 TRP HB2 H 1 3.755 0.005 . 1 . . . . 25 TRP HB2 . 16704 1 161 . 1 1 25 25 TRP HB3 H 1 3.208 0.005 . 1 . . . . 25 TRP HB3 . 16704 1 162 . 1 1 25 25 TRP HD1 H 1 7.290 0.002 . 1 . . . . 25 TRP HD1 . 16704 1 163 . 1 1 25 25 TRP HE1 H 1 9.344 0.003 . 1 . . . . 25 TRP HE1 . 16704 1 164 . 1 1 25 25 TRP HE3 H 1 7.806 0.004 . 1 . . . . 25 TRP HE3 . 16704 1 165 . 1 1 25 25 TRP HH2 H 1 7.160 0.005 . 1 . . . . 25 TRP HH2 . 16704 1 166 . 1 1 25 25 TRP HZ2 H 1 7.292 0.000 . 1 . . . . 25 TRP HZ2 . 16704 1 167 . 1 1 25 25 TRP HZ3 H 1 6.473 0.005 . 1 . . . . 25 TRP HZ3 . 16704 1 168 . 1 1 26 26 LEU H H 1 7.292 0.002 . 1 . . . . 26 LEU H . 16704 1 169 . 1 1 26 26 LEU HA H 1 2.930 0.002 . 1 . . . . 26 LEU HA . 16704 1 170 . 1 1 26 26 LEU HB2 H 1 1.751 0.003 . 1 . . . . 26 LEU HB2 . 16704 1 171 . 1 1 26 26 LEU HB3 H 1 0.967 0.003 . 1 . . . . 26 LEU HB3 . 16704 1 172 . 1 1 26 26 LEU HD11 H 1 0.592 0.003 . 1 . . . . 26 LEU QD1 . 16704 1 173 . 1 1 26 26 LEU HD12 H 1 0.592 0.003 . 1 . . . . 26 LEU QD1 . 16704 1 174 . 1 1 26 26 LEU HD13 H 1 0.592 0.003 . 1 . . . . 26 LEU QD1 . 16704 1 175 . 1 1 26 26 LEU HD21 H 1 0.346 0.003 . 1 . . . . 26 LEU QD2 . 16704 1 176 . 1 1 26 26 LEU HD22 H 1 0.346 0.003 . 1 . . . . 26 LEU QD2 . 16704 1 177 . 1 1 26 26 LEU HD23 H 1 0.346 0.003 . 1 . . . . 26 LEU QD2 . 16704 1 178 . 1 1 26 26 LEU HG H 1 1.303 0.004 . 1 . . . . 26 LEU HG . 16704 1 179 . 1 1 27 27 ASN H H 1 8.424 0.001 . 1 . . . . 27 ASN H . 16704 1 180 . 1 1 27 27 ASN HA H 1 4.388 0.002 . 1 . . . . 27 ASN HA . 16704 1 181 . 1 1 27 27 ASN HB2 H 1 2.759 0.003 . 1 . . . . 27 ASN HB2 . 16704 1 182 . 1 1 27 27 ASN HB3 H 1 2.877 0.003 . 1 . . . . 27 ASN HB3 . 16704 1 183 . 1 1 27 27 ASN HD21 H 1 7.545 0.001 . 1 . . . . 27 ASN HD21 . 16704 1 184 . 1 1 27 27 ASN HD22 H 1 6.602 0.002 . 1 . . . . 27 ASN HD22 . 16704 1 185 . 1 1 28 28 GLU H H 1 8.331 0.002 . 1 . . . . 28 GLU H . 16704 1 186 . 1 1 28 28 GLU HA H 1 3.999 0.004 . 1 . . . . 28 GLU HA . 16704 1 187 . 1 1 28 28 GLU HB2 H 1 2.237 0.003 . 1 . . . . 28 GLU HB2 . 16704 1 188 . 1 1 28 28 GLU HB3 H 1 2.116 0.002 . 1 . . . . 28 GLU HB3 . 16704 1 189 . 1 1 28 28 GLU HG2 H 1 2.496 0.000 . 1 . . . . 28 GLU HG2 . 16704 1 190 . 1 1 28 28 GLU HG3 H 1 2.420 0.003 . 1 . . . . 28 GLU HG3 . 16704 1 191 . 1 1 29 29 ALA H H 1 7.545 0.002 . 1 . . . . 29 ALA H . 16704 1 192 . 1 1 29 29 ALA HA H 1 4.328 0.004 . 1 . . . . 29 ALA HA . 16704 1 193 . 1 1 29 29 ALA HB1 H 1 1.667 0.004 . 1 . . . . 29 ALA QB . 16704 1 194 . 1 1 29 29 ALA HB2 H 1 1.667 0.004 . 1 . . . . 29 ALA QB . 16704 1 195 . 1 1 29 29 ALA HB3 H 1 1.667 0.004 . 1 . . . . 29 ALA QB . 16704 1 196 . 1 1 30 30 GLY H H 1 7.809 0.003 . 1 . . . . 30 GLY H . 16704 1 197 . 1 1 30 30 GLY HA2 H 1 3.912 0.001 . 2 . . . . 30 GLY HA2 . 16704 1 198 . 1 1 30 30 GLY HA3 H 1 3.827 0.003 . 2 . . . . 30 GLY HA3 . 16704 1 199 . 1 1 31 31 VAL H H 1 6.616 0.003 . 1 . . . . 31 VAL H . 16704 1 200 . 1 1 31 31 VAL HA H 1 4.076 0.005 . 1 . . . . 31 VAL HA . 16704 1 201 . 1 1 31 31 VAL HB H 1 1.742 0.002 . 1 . . . . 31 VAL HB . 16704 1 202 . 1 1 31 31 VAL HG11 H 1 1.087 0.003 . 1 . . . . 31 VAL QG1 . 16704 1 203 . 1 1 31 31 VAL HG12 H 1 1.087 0.003 . 1 . . . . 31 VAL QG1 . 16704 1 204 . 1 1 31 31 VAL HG13 H 1 1.087 0.003 . 1 . . . . 31 VAL QG1 . 16704 1 205 . 1 1 31 31 VAL HG21 H 1 0.904 0.003 . 1 . . . . 31 VAL QG2 . 16704 1 206 . 1 1 31 31 VAL HG22 H 1 0.904 0.003 . 1 . . . . 31 VAL QG2 . 16704 1 207 . 1 1 31 31 VAL HG23 H 1 0.904 0.003 . 1 . . . . 31 VAL QG2 . 16704 1 208 . 1 1 32 32 GLY H H 1 8.564 0.003 . 1 . . . . 32 GLY H . 16704 1 209 . 1 1 32 32 GLY HA2 H 1 3.896 0.005 . 1 . . . . 32 GLY HA2 . 16704 1 210 . 1 1 32 32 GLY HA3 H 1 3.677 0.004 . 1 . . . . 32 GLY HA3 . 16704 1 211 . 1 1 33 33 LEU H H 1 8.624 0.002 . 1 . . . . 33 LEU H . 16704 1 212 . 1 1 33 33 LEU HA H 1 3.950 0.002 . 1 . . . . 33 LEU HA . 16704 1 213 . 1 1 33 33 LEU HB2 H 1 1.207 0.002 . 1 . . . . 33 LEU HB2 . 16704 1 214 . 1 1 33 33 LEU HB3 H 1 1.791 0.003 . 1 . . . . 33 LEU HB3 . 16704 1 215 . 1 1 33 33 LEU HD11 H 1 0.786 0.003 . 1 . . . . 33 LEU QD1 . 16704 1 216 . 1 1 33 33 LEU HD12 H 1 0.786 0.003 . 1 . . . . 33 LEU QD1 . 16704 1 217 . 1 1 33 33 LEU HD13 H 1 0.786 0.003 . 1 . . . . 33 LEU QD1 . 16704 1 218 . 1 1 33 33 LEU HD21 H 1 0.591 0.002 . 1 . . . . 33 LEU QD2 . 16704 1 219 . 1 1 33 33 LEU HD22 H 1 0.591 0.002 . 1 . . . . 33 LEU QD2 . 16704 1 220 . 1 1 33 33 LEU HD23 H 1 0.591 0.002 . 1 . . . . 33 LEU QD2 . 16704 1 221 . 1 1 33 33 LEU HG H 1 1.027 0.002 . 1 . . . . 33 LEU HG . 16704 1 222 . 1 1 34 34 ASP H H 1 9.065 0.002 . 1 . . . . 34 ASP H . 16704 1 223 . 1 1 34 34 ASP HA H 1 4.806 0.000 . 1 . . . . 34 ASP HA . 16704 1 224 . 1 1 34 34 ASP HB2 H 1 2.399 0.005 . 1 . . . . 34 ASP HB2 . 16704 1 225 . 1 1 34 34 ASP HB3 H 1 2.005 0.003 . 1 . . . . 34 ASP HB3 . 16704 1 226 . 1 1 35 35 HIS H H 1 7.268 0.003 . 1 . . . . 35 HIS H . 16704 1 227 . 1 1 35 35 HIS HA H 1 4.894 0.000 . 1 . . . . 35 HIS HA . 16704 1 228 . 1 1 35 35 HIS HB2 H 1 3.233 0.002 . 1 . . . . 35 HIS HB2 . 16704 1 229 . 1 1 35 35 HIS HB3 H 1 3.444 0.003 . 1 . . . . 35 HIS HB3 . 16704 1 230 . 1 1 35 35 HIS HD2 H 1 7.181 0.002 . 1 . . . . 35 HIS HD2 . 16704 1 231 . 1 1 35 35 HIS HE1 H 1 8.433 0.000 . 1 . . . . 35 HIS HE1 . 16704 1 232 . 1 1 36 36 GLU H H 1 9.373 0.003 . 1 . . . . 36 GLU H . 16704 1 233 . 1 1 36 36 GLU HA H 1 4.203 0.004 . 1 . . . . 36 GLU HA . 16704 1 234 . 1 1 36 36 GLU HB2 H 1 2.093 0.001 . 1 . . . . 36 GLU HB2 . 16704 1 235 . 1 1 36 36 GLU HB3 H 1 2.250 0.003 . 1 . . . . 36 GLU HB3 . 16704 1 236 . 1 1 36 36 GLU HG2 H 1 2.465 0.002 . 1 . . . . 36 GLU HG2 . 16704 1 237 . 1 1 36 36 GLU HG3 H 1 2.390 0.002 . 1 . . . . 36 GLU HG3 . 16704 1 238 . 1 1 37 37 GLY H H 1 8.193 0.005 . 1 . . . . 37 GLY H . 16704 1 239 . 1 1 37 37 GLY HA2 H 1 3.478 0.004 . 1 . . . . 37 GLY HA2 . 16704 1 240 . 1 1 37 37 GLY HA3 H 1 4.491 0.004 . 1 . . . . 37 GLY HA3 . 16704 1 241 . 1 1 38 38 GLU H H 1 8.211 0.003 . 1 . . . . 38 GLU H . 16704 1 242 . 1 1 38 38 GLU HA H 1 3.873 0.004 . 1 . . . . 38 GLU HA . 16704 1 243 . 1 1 38 38 GLU HB2 H 1 1.845 0.001 . 1 . . . . 38 GLU HB2 . 16704 1 244 . 1 1 38 38 GLU HB3 H 1 2.084 0.002 . 1 . . . . 38 GLU HB3 . 16704 1 245 . 1 1 38 38 GLU HG2 H 1 2.311 0.003 . 1 . . . . 38 GLU HG2 . 16704 1 246 . 1 1 38 38 GLU HG3 H 1 2.311 0.003 . 1 . . . . 38 GLU HG3 . 16704 1 247 . 1 1 39 39 CYS H H 1 8.307 0.003 . 1 . . . . 39 CYS H . 16704 1 248 . 1 1 39 39 CYS HA H 1 4.406 0.003 . 1 . . . . 39 CYS HA . 16704 1 249 . 1 1 39 39 CYS HB2 H 1 2.495 0.001 . 1 . . . . 39 CYS HB2 . 16704 1 250 . 1 1 39 39 CYS HB3 H 1 2.978 0.004 . 1 . . . . 39 CYS HB3 . 16704 1 stop_ save_