data_11054 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 11054 _Entry.Title ; Solution structure of a novel insect chemokine isolated from integument ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2008-07-27 _Entry.Accession_date 2008-07-27 _Entry.Last_release_date 2009-10-14 _Entry.Original_release_date 2009-10-14 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.8.120 _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 Masakatsu Kamiya . . . 11054 2 Shin-ichi Nakatogawa . . . 11054 3 Yasunori Oda . . . 11054 4 Tatsuro Kamijima . . . 11054 5 Tomoyasu Aizawa . . . 11054 6 Makoto Demura . . . 11054 7 Yoichi Hayakawa . . . 11054 8 Keiichi Kawano . . . 11054 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID peptide . 11054 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 11054 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 32 11054 '1H chemical shifts' 158 11054 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 . . 2009-10-14 2008-07-27 original author . 11054 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2RPS 'BMRB Entry Tracking System' 11054 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 11054 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 19375321 _Citation.Full_citation . _Citation.Title 'A novel peptide mediates aggregation and migration of hemocytes from an insect' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Curr. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 19 _Citation.Journal_issue 9 _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 779 _Citation.Page_last 785 _Citation.Year 2009 _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 Shin-ichi Nakatogawa . . . 11054 1 2 Yasunori Oda . . . 11054 1 3 Masakatsu Kamiya . . . 11054 1 4 Tatsuro Kamijima . . . 11054 1 5 Tomoyasu Aizawa . . . 11054 1 6 Kevin Clark . D. . 11054 1 7 Makoto Demura . . . 11054 1 8 Keiichi Kawano . . . 11054 1 9 Michael Strand . R. . 11054 1 10 Yoichi Hayakawa . . . 11054 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 11054 _Assembly.ID 1 _Assembly.Name 'insect chemokine' _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 'insect chemokine' 1 $entity A . yes native no no . . . 11054 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 'insect chemokine' 1 CYS 7 7 SG . 1 'insect chemokine' 1 CYS 19 19 SG . . 7 CYS SG . . 19 SYS SG 11054 1 stop_ loop_ _Entity_deleted_atom.ID _Entity_deleted_atom.Entity_atom_list_ID _Entity_deleted_atom.Entity_assembly_ID _Entity_deleted_atom.Entity_ID _Entity_deleted_atom.Comp_ID _Entity_deleted_atom.Comp_index_ID _Entity_deleted_atom.Seq_ID _Entity_deleted_atom.Atom_ID _Entity_deleted_atom.Auth_entity_assembly_ID _Entity_deleted_atom.Auth_seq_ID _Entity_deleted_atom.Auth_comp_ID _Entity_deleted_atom.Auth_atom_ID _Entity_deleted_atom.Entry_ID _Entity_deleted_atom.Assembly_ID . . 1 1 CYS 7 7 HG . 7 CYS HG 11054 1 . . 1 1 CYS 19 19 HG . 19 CYS HG 11054 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 11054 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'insect chemokine' _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 ; SVQILRCPDGMQMLRSGQCV ATTEPPFDPDSY ; _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 32 _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 3545.022 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-26 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 2RPS . "Solution Structure Of A Novel Insect Chemokine Isolated From Integument" . . . . . 96.88 32 100.00 100.00 7.34e-13 . . . . 11054 1 2 no DBJ BAH03491 . "chemokine [Mythimna separata]" . . . . . 100.00 52 100.00 100.00 1.62e-14 . . . . 11054 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 . SER . 11054 1 2 . VAL . 11054 1 3 . GLN . 11054 1 4 . ILE . 11054 1 5 . LEU . 11054 1 6 . ARG . 11054 1 7 . CYS . 11054 1 8 . PRO . 11054 1 9 . ASP . 11054 1 10 . GLY . 11054 1 11 . MET . 11054 1 12 . GLN . 11054 1 13 . MET . 11054 1 14 . LEU . 11054 1 15 . ARG . 11054 1 16 . SER . 11054 1 17 . GLY . 11054 1 18 . GLN . 11054 1 19 . CYS . 11054 1 20 . VAL . 11054 1 21 . ALA . 11054 1 22 . THR . 11054 1 23 . THR . 11054 1 24 . GLU . 11054 1 25 . PRO . 11054 1 26 . PRO . 11054 1 27 . PHE . 11054 1 28 . ASP . 11054 1 29 . PRO . 11054 1 30 . ASP . 11054 1 31 . SER . 11054 1 32 . TYR . 11054 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 . SER 1 1 11054 1 . VAL 2 2 11054 1 . GLN 3 3 11054 1 . ILE 4 4 11054 1 . LEU 5 5 11054 1 . ARG 6 6 11054 1 . CYS 7 7 11054 1 . PRO 8 8 11054 1 . ASP 9 9 11054 1 . GLY 10 10 11054 1 . MET 11 11 11054 1 . GLN 12 12 11054 1 . MET 13 13 11054 1 . LEU 14 14 11054 1 . ARG 15 15 11054 1 . SER 16 16 11054 1 . GLY 17 17 11054 1 . GLN 18 18 11054 1 . CYS 19 19 11054 1 . VAL 20 20 11054 1 . ALA 21 21 11054 1 . THR 22 22 11054 1 . THR 23 23 11054 1 . GLU 24 24 11054 1 . PRO 25 25 11054 1 . PRO 26 26 11054 1 . PHE 27 27 11054 1 . ASP 28 28 11054 1 . PRO 29 29 11054 1 . ASP 30 30 11054 1 . SER 31 31 11054 1 . TYR 32 32 11054 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 11054 _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 . 271217 organism . 'Pseudaletia separata' 'northern armyworm' . . Eukaryota Metazoa Mythimna separata . . . . . . . . . . . . . . . . . . . . . 11054 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 11054 _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' 'Escherichia coli' . . 562 Escherichia coli . . . . . . . . . . . . . . . . pET32b+ . . . . . . 11054 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 11054 _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 'insect chemokine' 'natural abundance' . . 1 $entity . . . 1 3 mM . . . . 11054 1 2 DSS 'natural abundance' . . . . . . 10 . . uM . . . . 11054 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 11054 _Sample.ID 2 _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 entity [U-15N] . . 1 $entity . . . 1 3 mM . . . . 11054 2 2 DSS 'natural abundance' . . . . . . 10 . . uM . . . . 11054 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 11054 _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' 0 . M 11054 1 pH 5.1 . pH 11054 1 pressure 1 . atm 11054 1 temperature 303 . K 11054 1 stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 11054 _Software.ID 1 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 11054 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 11054 1 stop_ save_ save_Molmol _Software.Sf_category software _Software.Sf_framecode Molmol _Software.Entry_ID 11054 _Software.ID 2 _Software.Name Molmol _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Koradi, Billeter and Wuthrich' . . 11054 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 11054 2 stop_ save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 11054 _Software.ID 3 _Software.Name CNS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 11054 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 11054 3 stop_ save_ save_ProcheckNMR _Software.Sf_category software _Software.Sf_framecode ProcheckNMR _Software.Entry_ID 11054 _Software.ID 4 _Software.Name ProcheckNMR _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Laskowski and MacArthur' . . 11054 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 11054 4 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 11054 _Software.ID 5 _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' . . 11054 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 11054 5 stop_ save_ save_NMRDraw _Software.Sf_category software _Software.Sf_framecode NMRDraw _Software.Entry_ID 11054 _Software.ID 6 _Software.Name NMRDraw _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' . . 11054 6 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 11054 6 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 11054 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 11054 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer JEOL _NMR_spectrometer.Model ECA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 11054 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker DRX . 500 cryoprobe . . 11054 1 2 spectrometer_2 JEOL ECA . 600 . . . 11054 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 11054 _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 . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11054 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 11054 1 3 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 11054 1 4 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 11054 1 5 '3D 1H-15N NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11054 1 6 '3D 1H-15N TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11054 1 7 '3D HNHA' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11054 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 11054 _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 . . . . . . . . . 11054 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.101329118 . . . . . . . . . 11054 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 11054 _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 1 '2D 1H-15N HSQC' 2 $sample_2 isotropic 11054 1 2 '2D 1H-1H TOCSY' 1 $sample_1 isotropic 11054 1 6 '3D 1H-15N TOCSY' 2 $sample_2 isotropic 11054 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 VAL HA H 1 4.179 0.001 . 1 . . . . 2 V HA . 11054 1 2 . 1 1 2 2 VAL HB H 1 2.048 0.004 . 1 . . . . 2 V HB . 11054 1 3 . 1 1 2 2 VAL HG11 H 1 0.938 0.001 . 2 . . . . 2 V QG . 11054 1 4 . 1 1 2 2 VAL HG12 H 1 0.938 0.001 . 2 . . . . 2 V QG . 11054 1 5 . 1 1 2 2 VAL HG13 H 1 0.938 0.001 . 2 . . . . 2 V QG . 11054 1 6 . 1 1 2 2 VAL H H 1 8.595 0.001 . 1 . . . . 2 V H . 11054 1 7 . 1 1 2 2 VAL N N 15 120.754 0.000 . 1 . . . . 2 V N . 11054 1 8 . 1 1 3 3 GLN HA H 1 4.362 0.006 . 1 . . . . 3 Q HA . 11054 1 9 . 1 1 3 3 GLN HB2 H 1 1.970 0.004 . 2 . . . . 3 Q QB . 11054 1 10 . 1 1 3 3 GLN HE21 H 1 7.554 0.001 . 2 . . . . 3 Q HE21 . 11054 1 11 . 1 1 3 3 GLN HE22 H 1 6.909 0.002 . 2 . . . . 3 Q HE22 . 11054 1 12 . 1 1 3 3 GLN HG2 H 1 2.317 0.004 . 2 . . . . 3 Q QG . 11054 1 13 . 1 1 3 3 GLN H H 1 8.580 0.002 . 1 . . . . 3 Q H . 11054 1 14 . 1 1 3 3 GLN N N 15 125.486 0.027 . 1 . . . . 3 Q N . 11054 1 15 . 1 1 3 3 GLN NE2 N 15 112.791 0.005 . 1 . . . . 3 Q NE2 . 11054 1 16 . 1 1 4 4 ILE HA H 1 4.139 0.001 . 1 . . . . 4 I HA . 11054 1 17 . 1 1 4 4 ILE HB H 1 1.828 0.001 . 1 . . . . 4 I HB . 11054 1 18 . 1 1 4 4 ILE HD11 H 1 0.842 0.005 . 1 . . . . 4 I MD . 11054 1 19 . 1 1 4 4 ILE HD12 H 1 0.842 0.005 . 1 . . . . 4 I MD . 11054 1 20 . 1 1 4 4 ILE HD13 H 1 0.842 0.005 . 1 . . . . 4 I MD . 11054 1 21 . 1 1 4 4 ILE HG12 H 1 1.175 0.001 . 2 . . . . 4 I HG12 . 11054 1 22 . 1 1 4 4 ILE HG13 H 1 1.456 0.001 . 2 . . . . 4 I HG13 . 11054 1 23 . 1 1 4 4 ILE HG21 H 1 0.897 0.001 . 1 . . . . 4 I MG . 11054 1 24 . 1 1 4 4 ILE HG22 H 1 0.897 0.001 . 1 . . . . 4 I MG . 11054 1 25 . 1 1 4 4 ILE HG23 H 1 0.897 0.001 . 1 . . . . 4 I MG . 11054 1 26 . 1 1 4 4 ILE H H 1 8.387 0.002 . 1 . . . . 4 I H . 11054 1 27 . 1 1 4 4 ILE N N 15 124.242 0.003 . 1 . . . . 4 I N . 11054 1 28 . 1 1 5 5 LEU HA H 1 4.412 0.003 . 1 . . . . 5 L HA . 11054 1 29 . 1 1 5 5 LEU HB2 H 1 1.618 0.010 . 2 . . . . 5 L QB . 11054 1 30 . 1 1 5 5 LEU HD11 H 1 0.878 0.050 . 2 . . . . 5 L QD . 11054 1 31 . 1 1 5 5 LEU HD12 H 1 0.878 0.050 . 2 . . . . 5 L QD . 11054 1 32 . 1 1 5 5 LEU HD13 H 1 0.878 0.050 . 2 . . . . 5 L QD . 11054 1 33 . 1 1 5 5 LEU HD21 H 1 0.858 0.000 . 2 . . . . 5 L MD2 . 11054 1 34 . 1 1 5 5 LEU HD22 H 1 0.858 0.000 . 2 . . . . 5 L MD2 . 11054 1 35 . 1 1 5 5 LEU HD23 H 1 0.858 0.000 . 2 . . . . 5 L MD2 . 11054 1 36 . 1 1 5 5 LEU HG H 1 1.578 0.002 . 1 . . . . 5 L HG . 11054 1 37 . 1 1 5 5 LEU H H 1 8.417 0.003 . 1 . . . . 5 L H . 11054 1 38 . 1 1 5 5 LEU N N 15 127.219 0.020 . 1 . . . . 5 L N . 11054 1 39 . 1 1 6 6 ARG HA H 1 4.461 0.000 . 1 . . . . 6 R HA . 11054 1 40 . 1 1 6 6 ARG HB2 H 1 1.716 0.007 . 2 . . . . 6 R HB2 . 11054 1 41 . 1 1 6 6 ARG HB3 H 1 1.838 0.005 . 2 . . . . 6 R HB3 . 11054 1 42 . 1 1 6 6 ARG HD2 H 1 3.177 0.001 . 2 . . . . 6 R QD . 11054 1 43 . 1 1 6 6 ARG HE H 1 7.182 0.003 . 1 . . . . 6 R HE . 11054 1 44 . 1 1 6 6 ARG HG2 H 1 1.595 0.007 . 2 . . . . 6 R QG . 11054 1 45 . 1 1 6 6 ARG H H 1 8.167 0.005 . 1 . . . . 6 R H . 11054 1 46 . 1 1 6 6 ARG N N 15 120.754 0.009 . 1 . . . . 6 R N . 11054 1 47 . 1 1 6 6 ARG NE N 15 124.760 0.000 . 1 . . . . 6 R NE . 11054 1 48 . 1 1 7 7 CYS HA H 1 5.037 0.005 . 1 . . . . 7 C HA . 11054 1 49 . 1 1 7 7 CYS HB2 H 1 2.865 0.001 . 2 . . . . 7 C HB2 . 11054 1 50 . 1 1 7 7 CYS HB3 H 1 2.545 0.000 . 2 . . . . 7 C HB3 . 11054 1 51 . 1 1 7 7 CYS H H 1 8.757 0.004 . 1 . . . . 7 C H . 11054 1 52 . 1 1 7 7 CYS N N 15 120.534 0.003 . 1 . . . . 7 C N . 11054 1 53 . 1 1 9 9 ASP HA H 1 4.381 0.007 . 1 . . . . 9 D HA . 11054 1 54 . 1 1 9 9 ASP HB2 H 1 2.604 0.020 . 2 . . . . 9 D QB . 11054 1 55 . 1 1 9 9 ASP H H 1 8.409 0.014 . 1 . . . . 9 D H . 11054 1 56 . 1 1 9 9 ASP N N 15 119.426 0.022 . 1 . . . . 9 D N . 11054 1 57 . 1 1 10 10 GLY HA2 H 1 4.217 0.003 . 2 . . . . 10 G HA2 . 11054 1 58 . 1 1 10 10 GLY HA3 H 1 3.708 0.002 . 2 . . . . 10 G HA3 . 11054 1 59 . 1 1 10 10 GLY H H 1 8.819 0.004 . 1 . . . . 10 G H . 11054 1 60 . 1 1 10 10 GLY N N 15 111.112 0.017 . 1 . . . . 10 G N . 11054 1 61 . 1 1 11 11 MET HA H 1 4.984 0.007 . 1 . . . . 11 M HA . 11054 1 62 . 1 1 11 11 MET HB2 H 1 1.798 0.000 . 2 . . . . 11 M HB2 . 11054 1 63 . 1 1 11 11 MET HB3 H 1 2.023 0.000 . 2 . . . . 11 M HB3 . 11054 1 64 . 1 1 11 11 MET HE1 H 1 2.024 0.000 . 1 . . . . 11 M ME . 11054 1 65 . 1 1 11 11 MET HE2 H 1 2.024 0.000 . 1 . . . . 11 M ME . 11054 1 66 . 1 1 11 11 MET HE3 H 1 2.024 0.000 . 1 . . . . 11 M ME . 11054 1 67 . 1 1 11 11 MET HG2 H 1 2.437 0.002 . 2 . . . . 11 M HG2 . 11054 1 68 . 1 1 11 11 MET HG3 H 1 2.097 0.000 . 2 . . . . 11 M HG3 . 11054 1 69 . 1 1 11 11 MET H H 1 7.990 0.006 . 1 . . . . 11 M H . 11054 1 70 . 1 1 11 11 MET N N 15 118.125 0.001 . 1 . . . . 11 M N . 11054 1 71 . 1 1 12 12 GLN HA H 1 4.616 0.000 . 1 . . . . 12 Q HA . 11054 1 72 . 1 1 12 12 GLN HB2 H 1 1.919 0.002 . 2 . . . . 12 Q QB . 11054 1 73 . 1 1 12 12 GLN HE21 H 1 7.367 0.000 . 2 . . . . 12 Q HE21 . 11054 1 74 . 1 1 12 12 GLN HE22 H 1 6.899 0.000 . 2 . . . . 12 Q HE22 . 11054 1 75 . 1 1 12 12 GLN HG2 H 1 2.186 0.005 . 2 . . . . 12 Q QG . 11054 1 76 . 1 1 12 12 GLN H H 1 9.125 0.004 . 1 . . . . 12 Q H . 11054 1 77 . 1 1 12 12 GLN N N 15 119.055 0.015 . 1 . . . . 12 Q N . 11054 1 78 . 1 1 12 12 GLN NE2 N 15 112.374 0.000 . 1 . . . . 12 Q NE2 . 11054 1 79 . 1 1 13 13 MET HA H 1 4.798 0.001 . 1 . . . . 13 M HA . 11054 1 80 . 1 1 13 13 MET HB2 H 1 2.011 0.000 . 2 . . . . 13 M HB2 . 11054 1 81 . 1 1 13 13 MET HB3 H 1 2.245 0.002 . 2 . . . . 13 M HB3 . 11054 1 82 . 1 1 13 13 MET HE1 H 1 2.001 0.000 . 1 . . . . 13 M ME . 11054 1 83 . 1 1 13 13 MET HE2 H 1 2.001 0.000 . 1 . . . . 13 M ME . 11054 1 84 . 1 1 13 13 MET HE3 H 1 2.001 0.000 . 1 . . . . 13 M ME . 11054 1 85 . 1 1 13 13 MET HG2 H 1 2.676 0.005 . 2 . . . . 13 M QG . 11054 1 86 . 1 1 13 13 MET H H 1 8.704 0.003 . 1 . . . . 13 M H . 11054 1 87 . 1 1 13 13 MET N N 15 123.762 0.014 . 1 . . . . 13 M N . 11054 1 88 . 1 1 14 14 LEU HA H 1 4.627 0.006 . 1 . . . . 14 L HA . 11054 1 89 . 1 1 14 14 LEU HB2 H 1 1.917 0.006 . 2 . . . . 14 L QB . 11054 1 90 . 1 1 14 14 LEU HD11 H 1 0.822 0.004 . 2 . . . . 14 L QD . 11054 1 91 . 1 1 14 14 LEU HD12 H 1 0.822 0.004 . 2 . . . . 14 L QD . 11054 1 92 . 1 1 14 14 LEU HD13 H 1 0.822 0.004 . 2 . . . . 14 L QD . 11054 1 93 . 1 1 14 14 LEU HG H 1 1.767 0.003 . 1 . . . . 14 L HG . 11054 1 94 . 1 1 14 14 LEU H H 1 8.823 0.002 . 1 . . . . 14 L H . 11054 1 95 . 1 1 14 14 LEU N N 15 127.679 0.009 . 1 . . . . 14 L N . 11054 1 96 . 1 1 15 15 ARG HA H 1 4.067 0.007 . 1 . . . . 15 R HA . 11054 1 97 . 1 1 15 15 ARG HB2 H 1 1.858 0.002 . 2 . . . . 15 R QB . 11054 1 98 . 1 1 15 15 ARG HD2 H 1 3.204 0.003 . 2 . . . . 15 R QD . 11054 1 99 . 1 1 15 15 ARG HE H 1 7.260 0.005 . 1 . . . . 15 R HE . 11054 1 100 . 1 1 15 15 ARG HG2 H 1 1.698 0.004 . 2 . . . . 15 R QG . 11054 1 101 . 1 1 15 15 ARG H H 1 8.958 0.022 . 1 . . . . 15 R H . 11054 1 102 . 1 1 15 15 ARG N N 15 122.063 0.006 . 1 . . . . 15 R N . 11054 1 103 . 1 1 15 15 ARG NE N 15 124.364 0.000 . 1 . . . . 15 R NE . 11054 1 104 . 1 1 16 16 SER HA H 1 4.270 0.001 . 1 . . . . 16 S HA . 11054 1 105 . 1 1 16 16 SER HB2 H 1 4.089 0.001 . 2 . . . . 16 S HB2 . 11054 1 106 . 1 1 16 16 SER HB3 H 1 3.882 0.002 . 2 . . . . 16 S HB3 . 11054 1 107 . 1 1 16 16 SER H H 1 7.751 0.001 . 1 . . . . 16 S H . 11054 1 108 . 1 1 16 16 SER N N 15 110.846 0.017 . 1 . . . . 16 S N . 11054 1 109 . 1 1 17 17 GLY HA2 H 1 4.368 0.008 . 2 . . . . 17 G HA2 . 11054 1 110 . 1 1 17 17 GLY HA3 H 1 3.797 0.002 . 2 . . . . 17 G HA3 . 11054 1 111 . 1 1 17 17 GLY H H 1 8.272 0.004 . 1 . . . . 17 G H . 11054 1 112 . 1 1 17 17 GLY N N 15 110.828 0.031 . 1 . . . . 17 G N . 11054 1 113 . 1 1 18 18 GLN HA H 1 4.341 0.005 . 1 . . . . 18 Q HA . 11054 1 114 . 1 1 18 18 GLN HB2 H 1 1.962 0.002 . 2 . . . . 18 Q HB2 . 11054 1 115 . 1 1 18 18 GLN HB3 H 1 1.806 0.001 . 2 . . . . 18 Q HB3 . 11054 1 116 . 1 1 18 18 GLN HE21 H 1 7.579 0.002 . 2 . . . . 18 Q HE21 . 11054 1 117 . 1 1 18 18 GLN HE22 H 1 6.893 0.001 . 2 . . . . 18 Q HE22 . 11054 1 118 . 1 1 18 18 GLN HG2 H 1 2.303 0.000 . 2 . . . . 18 Q QG . 11054 1 119 . 1 1 18 18 GLN H H 1 7.357 0.004 . 1 . . . . 18 Q H . 11054 1 120 . 1 1 18 18 GLN N N 15 118.617 0.021 . 1 . . . . 18 Q N . 11054 1 121 . 1 1 18 18 GLN NE2 N 15 112.732 0.038 . 1 . . . . 18 Q NE2 . 11054 1 122 . 1 1 19 19 CYS HA H 1 5.386 0.005 . 1 . . . . 19 C HA . 11054 1 123 . 1 1 19 19 CYS HB2 H 1 2.954 0.004 . 2 . . . . 19 C HB2 . 11054 1 124 . 1 1 19 19 CYS HB3 H 1 2.817 0.002 . 2 . . . . 19 C HB3 . 11054 1 125 . 1 1 19 19 CYS H H 1 8.669 0.003 . 1 . . . . 19 C H . 11054 1 126 . 1 1 19 19 CYS N N 15 121.417 0.006 . 1 . . . . 19 C N . 11054 1 127 . 1 1 20 20 VAL HA H 1 4.663 0.006 . 1 . . . . 20 V HA . 11054 1 128 . 1 1 20 20 VAL HB H 1 2.176 0.001 . 1 . . . . 20 V HB . 11054 1 129 . 1 1 20 20 VAL HG11 H 1 0.913 0.000 . 2 . . . . 20 V MG1 . 11054 1 130 . 1 1 20 20 VAL HG12 H 1 0.913 0.000 . 2 . . . . 20 V MG1 . 11054 1 131 . 1 1 20 20 VAL HG13 H 1 0.913 0.000 . 2 . . . . 20 V MG1 . 11054 1 132 . 1 1 20 20 VAL HG21 H 1 0.876 0.000 . 2 . . . . 20 V MG2 . 11054 1 133 . 1 1 20 20 VAL HG22 H 1 0.876 0.000 . 2 . . . . 20 V MG2 . 11054 1 134 . 1 1 20 20 VAL HG23 H 1 0.876 0.000 . 2 . . . . 20 V MG2 . 11054 1 135 . 1 1 20 20 VAL H H 1 9.182 0.003 . 1 . . . . 20 V H . 11054 1 136 . 1 1 20 20 VAL N N 15 119.068 0.016 . 1 . . . . 20 V N . 11054 1 137 . 1 1 21 21 ALA HA H 1 4.593 0.006 . 1 . . . . 21 A HA . 11054 1 138 . 1 1 21 21 ALA HB1 H 1 1.453 0.000 . 1 . . . . 21 A MB . 11054 1 139 . 1 1 21 21 ALA HB2 H 1 1.453 0.000 . 1 . . . . 21 A MB . 11054 1 140 . 1 1 21 21 ALA HB3 H 1 1.453 0.000 . 1 . . . . 21 A MB . 11054 1 141 . 1 1 21 21 ALA H H 1 8.789 0.013 . 1 . . . . 21 A H . 11054 1 142 . 1 1 21 21 ALA N N 15 126.246 0.025 . 1 . . . . 21 A N . 11054 1 143 . 1 1 22 22 THR HA H 1 4.390 0.009 . 1 . . . . 22 T HA . 11054 1 144 . 1 1 22 22 THR HB H 1 4.196 0.005 . 1 . . . . 22 T HB . 11054 1 145 . 1 1 22 22 THR HG21 H 1 1.140 0.001 . 1 . . . . 22 T MG . 11054 1 146 . 1 1 22 22 THR HG22 H 1 1.140 0.001 . 1 . . . . 22 T MG . 11054 1 147 . 1 1 22 22 THR HG23 H 1 1.140 0.001 . 1 . . . . 22 T MG . 11054 1 148 . 1 1 22 22 THR H H 1 8.262 0.005 . 1 . . . . 22 T H . 11054 1 149 . 1 1 22 22 THR N N 15 115.107 0.020 . 1 . . . . 22 T N . 11054 1 150 . 1 1 23 23 THR HA H 1 4.366 0.001 . 1 . . . . 23 T HA . 11054 1 151 . 1 1 23 23 THR HB H 1 4.271 0.013 . 1 . . . . 23 T HB . 11054 1 152 . 1 1 23 23 THR HG21 H 1 1.184 0.004 . 1 . . . . 23 T MG . 11054 1 153 . 1 1 23 23 THR HG22 H 1 1.184 0.004 . 1 . . . . 23 T MG . 11054 1 154 . 1 1 23 23 THR HG23 H 1 1.184 0.004 . 1 . . . . 23 T MG . 11054 1 155 . 1 1 23 23 THR H H 1 8.109 0.011 . 1 . . . . 23 T H . 11054 1 156 . 1 1 23 23 THR N N 15 115.710 0.064 . 1 . . . . 23 T N . 11054 1 157 . 1 1 24 24 GLU HA H 1 4.662 0.003 . 1 . . . . 24 E HA . 11054 1 158 . 1 1 24 24 GLU HB2 H 1 2.077 0.004 . 2 . . . . 24 E HB2 . 11054 1 159 . 1 1 24 24 GLU HB3 H 1 1.879 0.009 . 2 . . . . 24 E HB3 . 11054 1 160 . 1 1 24 24 GLU HG2 H 1 2.364 0.050 . 2 . . . . 24 E QG . 11054 1 161 . 1 1 24 24 GLU H H 1 8.279 0.026 . 1 . . . . 24 E H . 11054 1 162 . 1 1 24 24 GLU N N 15 124.041 0.009 . 1 . . . . 24 E N . 11054 1 163 . 1 1 27 27 PHE HA H 1 4.557 0.005 . 1 . . . . 27 F HA . 11054 1 164 . 1 1 27 27 PHE HB2 H 1 3.101 0.006 . 2 . . . . 27 F HB2 . 11054 1 165 . 1 1 27 27 PHE HB3 H 1 2.990 0.000 . 2 . . . . 27 F HB3 . 11054 1 166 . 1 1 27 27 PHE HD1 H 1 7.219 0.000 . 3 . . . . 27 F QD . 11054 1 167 . 1 1 27 27 PHE HE1 H 1 7.313 0.000 . 3 . . . . 27 F QE . 11054 1 168 . 1 1 27 27 PHE H H 1 8.287 0.014 . 1 . . . . 27 F H . 11054 1 169 . 1 1 27 27 PHE HZ H 1 7.274 0.000 . 1 . . . . 27 F HZ . 11054 1 170 . 1 1 27 27 PHE N N 15 120.748 0.000 . 1 . . . . 27 F N . 11054 1 171 . 1 1 28 28 ASP HB2 H 1 2.821 0.001 . 2 . . . . 28 D HB2 . 11054 1 172 . 1 1 28 28 ASP HB3 H 1 2.546 0.002 . 2 . . . . 28 D HB3 . 11054 1 173 . 1 1 28 28 ASP H H 1 8.352 0.005 . 1 . . . . 28 D H . 11054 1 174 . 1 1 28 28 ASP N N 15 124.041 0.007 . 1 . . . . 28 D N . 11054 1 175 . 1 1 30 30 ASP HA H 1 4.649 0.000 . 1 . . . . 30 D HA . 11054 1 176 . 1 1 30 30 ASP HB2 H 1 2.806 0.003 . 2 . . . . 30 D HB2 . 11054 1 177 . 1 1 30 30 ASP HB3 H 1 2.705 0.002 . 2 . . . . 30 D HB3 . 11054 1 178 . 1 1 30 30 ASP H H 1 8.267 0.004 . 1 . . . . 30 D H . 11054 1 179 . 1 1 30 30 ASP N N 15 118.244 0.001 . 1 . . . . 30 D N . 11054 1 180 . 1 1 31 31 SER HA H 1 4.374 0.003 . 1 . . . . 31 S HA . 11054 1 181 . 1 1 31 31 SER HB2 H 1 3.773 0.002 . 2 . . . . 31 S QB . 11054 1 182 . 1 1 31 31 SER H H 1 7.828 0.030 . 1 . . . . 31 S H . 11054 1 183 . 1 1 31 31 SER N N 15 115.431 0.001 . 1 . . . . 31 S N . 11054 1 184 . 1 1 32 32 TYR HA H 1 4.392 0.000 . 1 . . . . 32 Y HA . 11054 1 185 . 1 1 32 32 TYR HB2 H 1 3.068 0.000 . 2 . . . . 32 Y HB2 . 11054 1 186 . 1 1 32 32 TYR HB3 H 1 2.902 0.000 . 2 . . . . 32 Y HB3 . 11054 1 187 . 1 1 32 32 TYR HD1 H 1 7.103 0.002 . 3 . . . . 32 Y QD . 11054 1 188 . 1 1 32 32 TYR HE1 H 1 6.799 0.000 . 3 . . . . 32 Y QE . 11054 1 189 . 1 1 32 32 TYR H H 1 7.694 0.020 . 1 . . . . 32 Y H . 11054 1 190 . 1 1 32 32 TYR N N 15 126.186 0.000 . 1 . . . . 32 Y N . 11054 1 stop_ save_