data_6520 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6520 _Entry.Title ; 1H, 15N Chemical shift assignments for recombinant elicitor protein PcF from the oomycete pathogen P. cactorum ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2005-02-21 _Entry.Accession_date 2005-02-21 _Entry.Last_release_date 2009-05-27 _Entry.Original_release_date 2009-05-27 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version . _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Giuseppe Nicastro . . . 6520 2 Giuseppe Orsomando . . . 6520 3 F. Desario . . . 6520 4 Elena Ferrari . . . 6520 5 L. Manconi . . . 6520 6 Alberto Spisni . . . 6520 7 Silverio Ruggeri . . . 6520 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID . . University . 6520 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 6520 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 49 6520 '1H chemical shifts' 321 6520 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 . . 2009-05-27 2005-02-20 original author . 6520 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2BIC 'BMRB Entry Tracking System' 6520 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 6520 _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 ; The solution structure of the recombinant elicitor protein PcF from the oomycete pathogen P. cactorum displays a helix-loop-helix fold and reveals calcium binding ability ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev . _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 G. Nicastro . . . 6520 1 2 Giuseppe Orsomando . . . 6520 1 3 F. Desario . . . 6520 1 4 E. Ferrari . . . 6520 1 5 L. Manconi . . . 6520 1 6 Alberto Spisni . . . 6520 1 7 Silverio Ruggeri . . . 6520 1 stop_ save_ save_Phytophthora_cactorum _Citation.Sf_category citations _Citation.Sf_framecode Phytophthora_cactorum _Citation.Entry_ID 6520 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 12943233 _Citation.Full_citation ; PcF protein from Phytophthora cactorum and its recombinant homologue elicit phenylalanine ammonia lyase activation in tomato. Cell Mol Life Sci. 2003 Jul;60(7):1470-6. ; _Citation.Title 'PcF protein from Phytophthora cactorum and its recombinant homologue elicit phenylalanine ammonia lyase activation in tomato.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Cell. Mol. Life Sci.' _Citation.Journal_name_full . _Citation.Journal_volume 60 _Citation.Journal_issue 7 _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 1470 _Citation.Page_last 1476 _Citation.Year 2003 _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 Giuseppe Orsomando . . . 6520 2 2 M. Lorenzi . . . 6520 2 3 E. Ferrari . . . 6520 2 4 C. 'de Chiara' . . . 6520 2 5 Alberto Spisni . . . 6520 2 6 Silverio Ruggeri . . . 6520 2 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID NMR 6520 2 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 6520 _Assembly.ID 1 _Assembly.Name 'Pcf monomer' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites no _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state 'all disulfide bound' _Assembly.Molecular_mass 6214 _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 'Pcf monomer' 1 $elicitor_protein . . yes native no no . . . 6520 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 6 6 SG . 1 . 1 CYS 40 40 SG . . . . . . . . . . 6520 1 2 disulfide single . 1 . 1 CYS 11 11 SG . 1 . 1 CYS 44 44 SG . . . . . . . . . . 6520 1 3 disulfide single . 1 . 1 CYS 26 26 SG . 1 . 1 CYS 39 39 SG . . . . . . . . . . 6520 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_elicitor_protein _Entity.Sf_category entity _Entity.Sf_framecode elicitor_protein _Entity.Entry_ID 6520 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'elicitor protein Pcf from the oomycete pathogen P. cactorum' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; EDPLYCQAIGCPTLYSEANL AVSKECRDQGKLGDDFHRCC EEQCGSTTPASA ; _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 52 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 6214 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2014-05-12 loop_ _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 no PDB 2BIC . "The Solution Structure Of The Recombinant Elicitor Protein Pcf From The Oomycete Pathogen P. Cactorum" . . . . . 100.00 52 100.00 100.00 2.65e-29 . . . . 6520 1 no GB AAK63068 . "phytotoxic protein PcF precursor [Phytophthora cactorum]" . . . . . 100.00 73 100.00 100.00 5.11e-30 . . . . 6520 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 . 6520 1 2 . ASP . 6520 1 3 . PRO . 6520 1 4 . LEU . 6520 1 5 . TYR . 6520 1 6 . CYS . 6520 1 7 . GLN . 6520 1 8 . ALA . 6520 1 9 . ILE . 6520 1 10 . GLY . 6520 1 11 . CYS . 6520 1 12 . PRO . 6520 1 13 . THR . 6520 1 14 . LEU . 6520 1 15 . TYR . 6520 1 16 . SER . 6520 1 17 . GLU . 6520 1 18 . ALA . 6520 1 19 . ASN . 6520 1 20 . LEU . 6520 1 21 . ALA . 6520 1 22 . VAL . 6520 1 23 . SER . 6520 1 24 . LYS . 6520 1 25 . GLU . 6520 1 26 . CYS . 6520 1 27 . ARG . 6520 1 28 . ASP . 6520 1 29 . GLN . 6520 1 30 . GLY . 6520 1 31 . LYS . 6520 1 32 . LEU . 6520 1 33 . GLY . 6520 1 34 . ASP . 6520 1 35 . ASP . 6520 1 36 . PHE . 6520 1 37 . HIS . 6520 1 38 . ARG . 6520 1 39 . CYS . 6520 1 40 . CYS . 6520 1 41 . GLU . 6520 1 42 . GLU . 6520 1 43 . GLN . 6520 1 44 . CYS . 6520 1 45 . GLY . 6520 1 46 . SER . 6520 1 47 . THR . 6520 1 48 . THR . 6520 1 49 . PRO . 6520 1 50 . ALA . 6520 1 51 . SER . 6520 1 52 . ALA . 6520 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 6520 1 . ASP 2 2 6520 1 . PRO 3 3 6520 1 . LEU 4 4 6520 1 . TYR 5 5 6520 1 . CYS 6 6 6520 1 . GLN 7 7 6520 1 . ALA 8 8 6520 1 . ILE 9 9 6520 1 . GLY 10 10 6520 1 . CYS 11 11 6520 1 . PRO 12 12 6520 1 . THR 13 13 6520 1 . LEU 14 14 6520 1 . TYR 15 15 6520 1 . SER 16 16 6520 1 . GLU 17 17 6520 1 . ALA 18 18 6520 1 . ASN 19 19 6520 1 . LEU 20 20 6520 1 . ALA 21 21 6520 1 . VAL 22 22 6520 1 . SER 23 23 6520 1 . LYS 24 24 6520 1 . GLU 25 25 6520 1 . CYS 26 26 6520 1 . ARG 27 27 6520 1 . ASP 28 28 6520 1 . GLN 29 29 6520 1 . GLY 30 30 6520 1 . LYS 31 31 6520 1 . LEU 32 32 6520 1 . GLY 33 33 6520 1 . ASP 34 34 6520 1 . ASP 35 35 6520 1 . PHE 36 36 6520 1 . HIS 37 37 6520 1 . ARG 38 38 6520 1 . CYS 39 39 6520 1 . CYS 40 40 6520 1 . GLU 41 41 6520 1 . GLU 42 42 6520 1 . GLN 43 43 6520 1 . CYS 44 44 6520 1 . GLY 45 45 6520 1 . SER 46 46 6520 1 . THR 47 47 6520 1 . THR 48 48 6520 1 . PRO 49 49 6520 1 . ALA 50 50 6520 1 . SER 51 51 6520 1 . ALA 52 52 6520 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 6520 _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 $elicitor_protein . 4922 . no . 'Pichia Pastoris' . . Eukaryota Fungi Phytophthora cactorum . . . . . . . . . . . . . . . . . . . . . 6520 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 6520 _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 $elicitor_protein . 'recombinant technology' . 'Pichia pastoris' . . . . . . . . . . . . . . . . . . . . . . . . . . . 6520 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 6520 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Pcf monomer' [U-15N] 1 $assembly 1 $elicitor_protein . . 0.65 . . mM . . . . 6520 1 stop_ save_ ####################### # Sample conditions # ####################### save_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode conditions_1 _Sample_condition_list.Entry_ID 6520 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 5.0 0.1 pH 6520 1 temperature 293 0.5 K 6520 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer _NMR_spectrometer.Entry_ID 6520 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_NMR_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode NMR_experiment_list _Experiment_list.Entry_ID 6520 _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 3D-TOCSY-HSQC no . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6520 1 2 3D-NOESY-HSQC no . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6520 1 3 2D-NOESY no . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6520 1 4 2D-TOSCY no . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6520 1 5 2D-HSQC-15N no . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6520 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_referencing _Chem_shift_reference.Entry_ID 6520 _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 . indirect 0.251449530 . . . . . . . . . 6520 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . . . . . 6520 1 N 15 DSS 'methyl protons' . . . . ppm 0 . indirect 0.101329118 . . . . . . . . . 6520 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 6520 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_referencing _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 '1H and 15N assignments' _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 NMR_experiment_list 1 $sample_1 isotropic 6520 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 H H 1 8.22 . . . . . . . . GLU H . 6520 1 2 . 1 1 1 1 GLU HA H 1 4.21 . . . . . . . . GLU HA . 6520 1 3 . 1 1 1 1 GLU HB2 H 1 1.96 . . . . . . . . GLU HB2 . 6520 1 4 . 1 1 1 1 GLU HB3 H 1 1.36 . . . . . . . . GLU HB3 . 6520 1 5 . 1 1 1 1 GLU HG2 H 1 2.44 . . . . . . . . GLU HG2 . 6520 1 6 . 1 1 1 1 GLU HG3 H 1 2.10 . . . . . . . . GLU HG3 . 6520 1 7 . 1 1 1 1 GLU N N 15 128.4 . . . . . . . . GLU N . 6520 1 8 . 1 1 2 2 ASP H H 1 8.22 . . . . . . . . ASP H . 6520 1 9 . 1 1 2 2 ASP HA H 1 4.51 . . . . . . . . ASP HA . 6520 1 10 . 1 1 2 2 ASP HB2 H 1 2.85 . . . . . . . . ASP HB2 . 6520 1 11 . 1 1 2 2 ASP HB3 H 1 2.85 . . . . . . . . ASP HB3 . 6520 1 12 . 1 1 2 2 ASP N N 15 124.9 . . . . . . . . ASP N . 6520 1 13 . 1 1 3 3 PRO HA H 1 4.20 . . . . . . . . PRO HA . 6520 1 14 . 1 1 3 3 PRO HB2 H 1 2.17 . . . . . . . . PRO HB2 . 6520 1 15 . 1 1 3 3 PRO HB3 H 1 1.38 . . . . . . . . PRO HB3 . 6520 1 16 . 1 1 3 3 PRO HG2 H 1 2.42 . . . . . . . . PRO HG2 . 6520 1 17 . 1 1 3 3 PRO HG3 H 1 1.97 . . . . . . . . PRO HG3 . 6520 1 18 . 1 1 3 3 PRO HD2 H 1 3.63 . . . . . . . . PRO HD2 . 6520 1 19 . 1 1 3 3 PRO HD3 H 1 3.74 . . . . . . . . PRO HD3 . 6520 1 20 . 1 1 4 4 LEU H H 1 8.11 . . . . . . . . LEU H . 6520 1 21 . 1 1 4 4 LEU HA H 1 4.05 . . . . . . . . LEU HA . 6520 1 22 . 1 1 4 4 LEU HB2 H 1 1.11 . . . . . . . . LEU HB2 . 6520 1 23 . 1 1 4 4 LEU HB3 H 1 1.11 . . . . . . . . LEU HB3 . 6520 1 24 . 1 1 4 4 LEU HG H 1 0.66 . . . . . . . . LEU HG . 6520 1 25 . 1 1 4 4 LEU HD11 H 1 0.5 . . . . . . . . LEU HD1 . 6520 1 26 . 1 1 4 4 LEU HD12 H 1 0.5 . . . . . . . . LEU HD1 . 6520 1 27 . 1 1 4 4 LEU HD13 H 1 0.5 . . . . . . . . LEU HD1 . 6520 1 28 . 1 1 4 4 LEU HD21 H 1 0.37 . . . . . . . . LEU HD2 . 6520 1 29 . 1 1 4 4 LEU HD22 H 1 0.37 . . . . . . . . LEU HD2 . 6520 1 30 . 1 1 4 4 LEU HD23 H 1 0.37 . . . . . . . . LEU HD2 . 6520 1 31 . 1 1 4 4 LEU N N 15 120.36 . . . . . . . . LEU N . 6520 1 32 . 1 1 5 5 TYR H H 1 8.24 . . . . . . . . TYR H . 6520 1 33 . 1 1 5 5 TYR HA H 1 5.19 . . . . . . . . TYR HA . 6520 1 34 . 1 1 5 5 TYR HB2 H 1 3.22 . . . . . . . . TYR HB2 . 6520 1 35 . 1 1 5 5 TYR HB3 H 1 2.49 . . . . . . . . TYR HB3 . 6520 1 36 . 1 1 5 5 TYR HD1 H 1 7.09 . . . . . . . . TYR HD1 . 6520 1 37 . 1 1 5 5 TYR HD2 H 1 7.09 . . . . . . . . TYR HD2 . 6520 1 38 . 1 1 5 5 TYR HE1 H 1 6.88 . . . . . . . . TYR HE1 . 6520 1 39 . 1 1 5 5 TYR HE2 H 1 6.88 . . . . . . . . TYR HE2 . 6520 1 40 . 1 1 5 5 TYR N N 15 119.11 . . . . . . . . TYR N . 6520 1 41 . 1 1 6 6 CYS H H 1 9.1 . . . . . . . . CYS H . 6520 1 42 . 1 1 6 6 CYS HA H 1 4.92 . . . . . . . . CYS HA . 6520 1 43 . 1 1 6 6 CYS HB2 H 1 3.11 . . . . . . . . CYS HB2 . 6520 1 44 . 1 1 6 6 CYS HB3 H 1 2.47 . . . . . . . . CYS HB3 . 6520 1 45 . 1 1 6 6 CYS N N 15 120.36 . . . . . . . . CYS N . 6520 1 46 . 1 1 7 7 GLN H H 1 9.20 . . . . . . . . GLN H . 6520 1 47 . 1 1 7 7 GLN HA H 1 4.54 . . . . . . . . GLN HA . 6520 1 48 . 1 1 7 7 GLN HB2 H 1 1.98 . . . . . . . . GLN HB2 . 6520 1 49 . 1 1 7 7 GLN HB3 H 1 1.98 . . . . . . . . GLN HB3 . 6520 1 50 . 1 1 7 7 GLN HG2 H 1 2.40 . . . . . . . . GLN HG2 . 6520 1 51 . 1 1 7 7 GLN HG3 H 1 2.40 . . . . . . . . GLN HG3 . 6520 1 52 . 1 1 7 7 GLN HE21 H 1 7.61 . . . . . . . . GLN HE21 . 6520 1 53 . 1 1 7 7 GLN HE22 H 1 6.97 . . . . . . . . GLN HE22 . 6520 1 54 . 1 1 7 7 GLN N N 15 123.48 . . . . . . . . GLN N . 6520 1 55 . 1 1 8 8 ALA H H 1 6.80 . . . . . . . . ALA H . 6520 1 56 . 1 1 8 8 ALA HA H 1 4.36 . . . . . . . . ALA HA . 6520 1 57 . 1 1 8 8 ALA HB1 H 1 1.33 . . . . . . . . ALA HB . 6520 1 58 . 1 1 8 8 ALA HB2 H 1 1.33 . . . . . . . . ALA HB . 6520 1 59 . 1 1 8 8 ALA HB3 H 1 1.33 . . . . . . . . ALA HB . 6520 1 60 . 1 1 8 8 ALA N N 15 123.9 . . . . . . . . ALA N . 6520 1 61 . 1 1 9 9 ILE H H 1 8.50 . . . . . . . . ILE H . 6520 1 62 . 1 1 9 9 ILE HA H 1 3.85 . . . . . . . . ILE HA . 6520 1 63 . 1 1 9 9 ILE HB H 1 1.80 . . . . . . . . ILE HB . 6520 1 64 . 1 1 9 9 ILE HG12 H 1 1.65 . . . . . . . . ILE HG12 . 6520 1 65 . 1 1 9 9 ILE HG13 H 1 1.65 . . . . . . . . ILE HG13 . 6520 1 66 . 1 1 9 9 ILE HG21 H 1 0.95 . . . . . . . . ILE HG2 . 6520 1 67 . 1 1 9 9 ILE HG22 H 1 0.95 . . . . . . . . ILE HG2 . 6520 1 68 . 1 1 9 9 ILE HG23 H 1 0.95 . . . . . . . . ILE HG2 . 6520 1 69 . 1 1 9 9 ILE HD11 H 1 1.30 . . . . . . . . ILE HD1 . 6520 1 70 . 1 1 9 9 ILE HD12 H 1 1.30 . . . . . . . . ILE HD1 . 6520 1 71 . 1 1 9 9 ILE HD13 H 1 1.30 . . . . . . . . ILE HD1 . 6520 1 72 . 1 1 9 9 ILE N N 15 123.06 . . . . . . . . ILE N . 6520 1 73 . 1 1 10 10 GLY H H 1 8.82 . . . . . . . . GLY H . 6520 1 74 . 1 1 10 10 GLY HA2 H 1 4.41 . . . . . . . . GLY HA2 . 6520 1 75 . 1 1 10 10 GLY HA3 H 1 3.65 . . . . . . . . GLY HA3 . 6520 1 76 . 1 1 10 10 GLY N N 15 115.17 . . . . . . . . GLY N . 6520 1 77 . 1 1 11 11 CYS H H 1 8.15 . . . . . . . . CYS H . 6520 1 78 . 1 1 11 11 CYS HA H 1 4.90 . . . . . . . . CYS HA . 6520 1 79 . 1 1 11 11 CYS HB2 H 1 3.14 . . . . . . . . CYS HB2 . 6520 1 80 . 1 1 11 11 CYS HB3 H 1 2.79 . . . . . . . . CYS HB3 . 6520 1 81 . 1 1 11 11 CYS N N 15 118.07 . . . . . . . . CYS N . 6520 1 82 . 1 1 12 12 PRO HA H 1 4.56 . . . . . . . . PRO HA . 6520 1 83 . 1 1 12 12 PRO HB2 H 1 2.50 . . . . . . . . PRO HB2 . 6520 1 84 . 1 1 12 12 PRO HB3 H 1 1.76 . . . . . . . . PRO HB3 . 6520 1 85 . 1 1 12 12 PRO HG2 H 1 2.06 . . . . . . . . PRO HG2 . 6520 1 86 . 1 1 12 12 PRO HG3 H 1 1.63 . . . . . . . . PRO HG3 . 6520 1 87 . 1 1 12 12 PRO HD2 H 1 3.57 . . . . . . . . PRO HD2 . 6520 1 88 . 1 1 12 12 PRO HD3 H 1 4.08 . . . . . . . . PRO HD3 . 6520 1 89 . 1 1 13 13 THR H H 1 8.41 . . . . . . . . THR H . 6520 1 90 . 1 1 13 13 THR HA H 1 3.96 . . . . . . . . THR HA . 6520 1 91 . 1 1 13 13 THR HB H 1 4.01 . . . . . . . . THR HB . 6520 1 92 . 1 1 13 13 THR HG21 H 1 1.34 . . . . . . . . THR HG1 . 6520 1 93 . 1 1 13 13 THR HG22 H 1 1.34 . . . . . . . . THR HG1 . 6520 1 94 . 1 1 13 13 THR HG23 H 1 1.34 . . . . . . . . THR HG1 . 6520 1 95 . 1 1 13 13 THR N N 15 116.0 . . . . . . . . THR N . 6520 1 96 . 1 1 14 14 LEU H H 1 8.52 . . . . . . . . LEU H . 6520 1 97 . 1 1 14 14 LEU HA H 1 3.46 . . . . . . . . LEU HA . 6520 1 98 . 1 1 14 14 LEU HB2 H 1 1.28 . . . . . . . . LEU HB2 . 6520 1 99 . 1 1 14 14 LEU HB3 H 1 1.28 . . . . . . . . LEU HB3 . 6520 1 100 . 1 1 14 14 LEU HG H 1 0.82 . . . . . . . . LEU HG . 6520 1 101 . 1 1 14 14 LEU HD11 H 1 0.62 . . . . . . . . LEU HD1 . 6520 1 102 . 1 1 14 14 LEU HD12 H 1 0.62 . . . . . . . . LEU HD1 . 6520 1 103 . 1 1 14 14 LEU HD13 H 1 0.62 . . . . . . . . LEU HD1 . 6520 1 104 . 1 1 14 14 LEU HD21 H 1 0.55 . . . . . . . . LEU HD2 . 6520 1 105 . 1 1 14 14 LEU HD22 H 1 0.55 . . . . . . . . LEU HD2 . 6520 1 106 . 1 1 14 14 LEU HD23 H 1 0.55 . . . . . . . . LEU HD2 . 6520 1 107 . 1 1 14 14 LEU N N 15 128.05 . . . . . . . . LEU N . 6520 1 108 . 1 1 15 15 TYR H H 1 8.38 . . . . . . . . TYR H . 6520 1 109 . 1 1 15 15 TYR HA H 1 4.81 . . . . . . . . TYR HA . 6520 1 110 . 1 1 15 15 TYR HB2 H 1 3.24 . . . . . . . . TYR HB2 . 6520 1 111 . 1 1 15 15 TYR HB3 H 1 3.24 . . . . . . . . TYR HB3 . 6520 1 112 . 1 1 15 15 TYR HD1 H 1 6.66 . . . . . . . . TYR HD1 . 6520 1 113 . 1 1 15 15 TYR HD2 H 1 6.66 . . . . . . . . TYR HD2 . 6520 1 114 . 1 1 15 15 TYR HE1 H 1 6.83 . . . . . . . . TYR HE1 . 6520 1 115 . 1 1 15 15 TYR HE2 H 1 6.83 . . . . . . . . TYR HE2 . 6520 1 116 . 1 1 15 15 TYR N N 15 115.37 . . . . . . . . TYR N . 6520 1 117 . 1 1 16 16 SER H H 1 7.91 . . . . . . . . SER H . 6520 1 118 . 1 1 16 16 SER HA H 1 4.50 . . . . . . . . SER HA . 6520 1 119 . 1 1 16 16 SER HB2 H 1 4.31 . . . . . . . . SER HB2 . 6520 1 120 . 1 1 16 16 SER HB3 H 1 4.03 . . . . . . . . SER HB3 . 6520 1 121 . 1 1 16 16 SER N N 15 114.95 . . . . . . . . SER N . 6520 1 122 . 1 1 17 17 GLU H H 1 9.21 . . . . . . . . GLU H . 6520 1 123 . 1 1 17 17 GLU HA H 1 4.07 . . . . . . . . GLU HA . 6520 1 124 . 1 1 17 17 GLU HB2 H 1 2.19 . . . . . . . . GLU HB2 . 6520 1 125 . 1 1 17 17 GLU HB3 H 1 2.19 . . . . . . . . GLU HB3 . 6520 1 126 . 1 1 17 17 GLU HG2 H 1 2.53 . . . . . . . . GLU HG2 . 6520 1 127 . 1 1 17 17 GLU HG3 H 1 2.59 . . . . . . . . GLU HG3 . 6520 1 128 . 1 1 17 17 GLU N N 15 123.48 . . . . . . . . GLU N . 6520 1 129 . 1 1 18 18 ALA H H 1 8.84 . . . . . . . . ALA H . 6520 1 130 . 1 1 18 18 ALA HA H 1 4.30 . . . . . . . . ALA HA . 6520 1 131 . 1 1 18 18 ALA HB1 H 1 1.49 . . . . . . . . ALA HB . 6520 1 132 . 1 1 18 18 ALA HB2 H 1 1.49 . . . . . . . . ALA HB . 6520 1 133 . 1 1 18 18 ALA HB3 H 1 1.49 . . . . . . . . ALA HB . 6520 1 134 . 1 1 18 18 ALA N N 15 120.15 . . . . . . . . ALA N . 6520 1 135 . 1 1 19 19 ASN H H 1 7.90 . . . . . . . . ASN H . 6520 1 136 . 1 1 19 19 ASN HA H 1 4.14 . . . . . . . . ASN HA . 6520 1 137 . 1 1 19 19 ASN HB2 H 1 2.64 . . . . . . . . ASN HB2 . 6520 1 138 . 1 1 19 19 ASN HB3 H 1 2.405 . . . . . . . . ASN HB3 . 6520 1 139 . 1 1 19 19 ASN HD21 H 1 7.43 . . . . . . . . ASN HD21 . 6520 1 140 . 1 1 19 19 ASN HD22 H 1 7.70 . . . . . . . . ASN HD22 . 6520 1 141 . 1 1 19 19 ASN N N 15 118.7 . . . . . . . . ASN N . 6520 1 142 . 1 1 20 20 LEU H H 1 8.81 . . . . . . . . LEU H . 6520 1 143 . 1 1 20 20 LEU HA H 1 4.11 . . . . . . . . LEU HA . 6520 1 144 . 1 1 20 20 LEU HB2 H 1 2.02 . . . . . . . . LEU HB2 . 6520 1 145 . 1 1 20 20 LEU HB3 H 1 1.80 . . . . . . . . LEU HB3 . 6520 1 146 . 1 1 20 20 LEU HG H 1 1.65 . . . . . . . . LEU HG . 6520 1 147 . 1 1 20 20 LEU HD11 H 1 0.98 . . . . . . . . LEU HD1 . 6520 1 148 . 1 1 20 20 LEU HD12 H 1 0.98 . . . . . . . . LEU HD1 . 6520 1 149 . 1 1 20 20 LEU HD13 H 1 0.98 . . . . . . . . LEU HD1 . 6520 1 150 . 1 1 20 20 LEU HD21 H 1 0.92 . . . . . . . . LEU HD2 . 6520 1 151 . 1 1 20 20 LEU HD22 H 1 0.92 . . . . . . . . LEU HD2 . 6520 1 152 . 1 1 20 20 LEU HD23 H 1 0.92 . . . . . . . . LEU HD2 . 6520 1 153 . 1 1 20 20 LEU N N 15 123.27 . . . . . . . . LEU N . 6520 1 154 . 1 1 21 21 ALA H H 1 8.09 . . . . . . . . ALA H . 6520 1 155 . 1 1 21 21 ALA HA H 1 4.23 . . . . . . . . ALA HA . 6520 1 156 . 1 1 21 21 ALA HB1 H 1 1.54 . . . . . . . . ALA HB . 6520 1 157 . 1 1 21 21 ALA HB2 H 1 1.54 . . . . . . . . ALA HB . 6520 1 158 . 1 1 21 21 ALA HB3 H 1 1.54 . . . . . . . . ALA HB . 6520 1 159 . 1 1 21 21 ALA N N 15 121.2 . . . . . . . . ALA N . 6520 1 160 . 1 1 22 22 VAL H H 1 7.82 . . . . . . . . VAL H . 6520 1 161 . 1 1 22 22 VAL HA H 1 4.11 . . . . . . . . VAL HA . 6520 1 162 . 1 1 22 22 VAL HB H 1 2.13 . . . . . . . . VAL HB . 6520 1 163 . 1 1 22 22 VAL HG11 H 1 1.13 . . . . . . . . VAL HG1 . 6520 1 164 . 1 1 22 22 VAL HG12 H 1 1.13 . . . . . . . . VAL HG1 . 6520 1 165 . 1 1 22 22 VAL HG13 H 1 1.13 . . . . . . . . VAL HG1 . 6520 1 166 . 1 1 22 22 VAL HG21 H 1 1.09 . . . . . . . . VAL HG2 . 6520 1 167 . 1 1 22 22 VAL HG22 H 1 1.09 . . . . . . . . VAL HG2 . 6520 1 168 . 1 1 22 22 VAL HG23 H 1 1.09 . . . . . . . . VAL HG2 . 6520 1 169 . 1 1 22 22 VAL N N 15 118.9 . . . . . . . . VAL N . 6520 1 170 . 1 1 23 23 SER H H 1 8.55 . . . . . . . . SER H . 6520 1 171 . 1 1 23 23 SER HA H 1 4.55 . . . . . . . . SER HA . 6520 1 172 . 1 1 23 23 SER HB2 H 1 4.38 . . . . . . . . SER HB2 . 6520 1 173 . 1 1 23 23 SER HB3 H 1 4.38 . . . . . . . . SER HB3 . 6520 1 174 . 1 1 23 23 SER N N 15 118.07 . . . . . . . . SER N . 6520 1 175 . 1 1 24 24 LYS H H 1 8.10 . . . . . . . . LYS H . 6520 1 176 . 1 1 24 24 LYS HA H 1 3.94 . . . . . . . . LYS HA . 6520 1 177 . 1 1 24 24 LYS HB2 H 1 2.08 . . . . . . . . LYS HB2 . 6520 1 178 . 1 1 24 24 LYS HB3 H 1 2.08 . . . . . . . . LYS HB3 . 6520 1 179 . 1 1 24 24 LYS HG2 H 1 1.49 . . . . . . . . LYS HG2 . 6520 1 180 . 1 1 24 24 LYS HG3 H 1 1.49 . . . . . . . . LYS HG3 . 6520 1 181 . 1 1 24 24 LYS N N 15 122.23 . . . . . . . . LYS N . 6520 1 182 . 1 1 25 25 GLU H H 1 7.77 . . . . . . . . GLU H . 6520 1 183 . 1 1 25 25 GLU HA H 1 4.14 . . . . . . . . GLU HA . 6520 1 184 . 1 1 25 25 GLU HB2 H 1 2.27 . . . . . . . . GLU HB2 . 6520 1 185 . 1 1 25 25 GLU HB3 H 1 2.27 . . . . . . . . GLU HB3 . 6520 1 186 . 1 1 25 25 GLU HG2 H 1 2.48 . . . . . . . . GLU HG2 . 6520 1 187 . 1 1 25 25 GLU HG3 H 1 2.43 . . . . . . . . GLU HG3 . 6520 1 188 . 1 1 25 25 GLU N N 15 118.49 . . . . . . . . GLU N . 6520 1 189 . 1 1 26 26 CYS H H 1 8.07 . . . . . . . . CYS H . 6520 1 190 . 1 1 26 26 CYS HA H 1 4.67 . . . . . . . . CYS HA . 6520 1 191 . 1 1 26 26 CYS HB2 H 1 2.62 . . . . . . . . CYS HB2 . 6520 1 192 . 1 1 26 26 CYS HB3 H 1 2.62 . . . . . . . . CYS HB3 . 6520 1 193 . 1 1 26 26 CYS N N 15 116.2 . . . . . . . . CYS N . 6520 1 194 . 1 1 27 27 ARG H H 1 8.92 . . . . . . . . ARG H . 6520 1 195 . 1 1 27 27 ARG HA H 1 4.37 . . . . . . . . ARG HA . 6520 1 196 . 1 1 27 27 ARG HB2 H 1 2.09 . . . . . . . . ARG HB2 . 6520 1 197 . 1 1 27 27 ARG HB3 H 1 1.93 . . . . . . . . ARG HB3 . 6520 1 198 . 1 1 27 27 ARG HG2 H 1 1.51 . . . . . . . . ARG HG2 . 6520 1 199 . 1 1 27 27 ARG HG3 H 1 1.51 . . . . . . . . ARG HG3 . 6520 1 200 . 1 1 27 27 ARG HD2 H 1 3.40 . . . . . . . . ARG HD2 . 6520 1 201 . 1 1 27 27 ARG HD3 H 1 3.17 . . . . . . . . ARG HD3 . 6520 1 202 . 1 1 27 27 ARG HE H 1 7.30 . . . . . . . . ARG HE . 6520 1 203 . 1 1 27 27 ARG N N 15 123.06 . . . . . . . . ARG N . 6520 1 204 . 1 1 28 28 ASP H H 1 8.74 . . . . . . . . ASP H . 6520 1 205 . 1 1 28 28 ASP HA H 1 4.56 . . . . . . . . ASP HA . 6520 1 206 . 1 1 28 28 ASP HB2 H 1 3.00 . . . . . . . . ASP HB2 . 6520 1 207 . 1 1 28 28 ASP HB3 H 1 2.88 . . . . . . . . ASP HB3 . 6520 1 208 . 1 1 28 28 ASP N N 15 120.36 . . . . . . . . ASP N . 6520 1 209 . 1 1 29 29 GLN H H 1 7.65 . . . . . . . . GLN H . 6520 1 210 . 1 1 29 29 GLN HA H 1 4.33 . . . . . . . . GLN HA . 6520 1 211 . 1 1 29 29 GLN HB2 H 1 2.38 . . . . . . . . GLN HB2 . 6520 1 212 . 1 1 29 29 GLN HB3 H 1 2.15 . . . . . . . . GLN HB3 . 6520 1 213 . 1 1 29 29 GLN HG2 H 1 2.66 . . . . . . . . GLN HG2 . 6520 1 214 . 1 1 29 29 GLN HG3 H 1 2.44 . . . . . . . . GLN HG3 . 6520 1 215 . 1 1 29 29 GLN HE21 H 1 7.38 . . . . . . . . GLN HE21 . 6520 1 216 . 1 1 29 29 GLN HE22 H 1 6.78 . . . . . . . . GLN HE22 . 6520 1 217 . 1 1 29 29 GLN N N 15 117.87 . . . . . . . . GLN N . 6520 1 218 . 1 1 30 30 GLY H H 1 8.33 . . . . . . . . GLY H . 6520 1 219 . 1 1 30 30 GLY HA2 H 1 4.03 . . . . . . . . GLY HA2 . 6520 1 220 . 1 1 30 30 GLY HA3 H 1 4.03 . . . . . . . . GLY HA3 . 6520 1 221 . 1 1 30 30 GLY N N 15 108.5 . . . . . . . . GLY N . 6520 1 222 . 1 1 31 31 LYS H H 1 7.40 . . . . . . . . LYS H . 6520 1 223 . 1 1 31 31 LYS HA H 1 4.41 . . . . . . . . LYS HA . 6520 1 224 . 1 1 31 31 LYS HB2 H 1 1.92 . . . . . . . . LYS HB2 . 6520 1 225 . 1 1 31 31 LYS HB3 H 1 1.92 . . . . . . . . LYS HB3 . 6520 1 226 . 1 1 31 31 LYS HG2 H 1 1.62 . . . . . . . . LYS HG2 . 6520 1 227 . 1 1 31 31 LYS HG3 H 1 1.62 . . . . . . . . LYS HG3 . 6520 1 228 . 1 1 31 31 LYS HD2 H 1 1.48 . . . . . . . . LYS HD2 . 6520 1 229 . 1 1 31 31 LYS HD3 H 1 1.48 . . . . . . . . LYS HD3 . 6520 1 230 . 1 1 31 31 LYS HE2 H 1 3.00 . . . . . . . . LYS HE2 . 6520 1 231 . 1 1 31 31 LYS HE3 H 1 3.00 . . . . . . . . LYS HE3 . 6520 1 232 . 1 1 31 31 LYS N N 15 118.91 . . . . . . . . LYS N . 6520 1 233 . 1 1 32 32 LEU H H 1 8.33 . . . . . . . . LEU H . 6520 1 234 . 1 1 32 32 LEU HA H 1 4.54 . . . . . . . . LEU HA . 6520 1 235 . 1 1 32 32 LEU HB2 H 1 1.77 . . . . . . . . LEU HB2 . 6520 1 236 . 1 1 32 32 LEU HB3 H 1 1.77 . . . . . . . . LEU HB3 . 6520 1 237 . 1 1 32 32 LEU HG H 1 1.63 . . . . . . . . LEU HG . 6520 1 238 . 1 1 32 32 LEU HD11 H 1 0.9 . . . . . . . . LEU HD1 . 6520 1 239 . 1 1 32 32 LEU HD12 H 1 0.9 . . . . . . . . LEU HD1 . 6520 1 240 . 1 1 32 32 LEU HD13 H 1 0.9 . . . . . . . . LEU HD1 . 6520 1 241 . 1 1 32 32 LEU HD21 H 1 0.9 . . . . . . . . LEU HD2 . 6520 1 242 . 1 1 32 32 LEU HD22 H 1 0.9 . . . . . . . . LEU HD2 . 6520 1 243 . 1 1 32 32 LEU HD23 H 1 0.9 . . . . . . . . LEU HD2 . 6520 1 244 . 1 1 32 32 LEU N N 15 122.4 . . . . . . . . LEU N . 6520 1 245 . 1 1 33 33 GLY H H 1 8.35 . . . . . . . . GLY H . 6520 1 246 . 1 1 33 33 GLY HA2 H 1 4.07 . . . . . . . . GLY HA2 . 6520 1 247 . 1 1 33 33 GLY HA3 H 1 3.81 . . . . . . . . GLY HA3 . 6520 1 248 . 1 1 33 33 GLY N N 15 108.52 . . . . . . . . GLY N . 6520 1 249 . 1 1 34 34 ASP H H 1 8.83 . . . . . . . . ASP H . 6520 1 250 . 1 1 34 34 ASP HA H 1 4.64 . . . . . . . . ASP HA . 6520 1 251 . 1 1 34 34 ASP HB2 H 1 2.78 . . . . . . . . ASP HB2 . 6520 1 252 . 1 1 34 34 ASP HB3 H 1 2.78 . . . . . . . . ASP HB3 . 6520 1 253 . 1 1 34 34 ASP N N 15 124.72 . . . . . . . . ASP N . 6520 1 254 . 1 1 35 35 ASP H H 1 7.98 . . . . . . . . ASP H . 6520 1 255 . 1 1 35 35 ASP HA H 1 3.90 . . . . . . . . ASP HA . 6520 1 256 . 1 1 35 35 ASP HB2 H 1 3.02 . . . . . . . . ASP HB2 . 6520 1 257 . 1 1 35 35 ASP HB3 H 1 2.94 . . . . . . . . ASP HB3 . 6520 1 258 . 1 1 35 35 ASP N N 15 125.14 . . . . . . . . ASP N . 6520 1 259 . 1 1 36 36 PHE H H 1 8.38 . . . . . . . . PHE H . 6520 1 260 . 1 1 36 36 PHE HA H 1 4.55 . . . . . . . . PHE HA . 6520 1 261 . 1 1 36 36 PHE HB2 H 1 3.06 . . . . . . . . PHE HB2 . 6520 1 262 . 1 1 36 36 PHE HB3 H 1 2.76 . . . . . . . . PHE HB3 . 6520 1 263 . 1 1 36 36 PHE HD1 H 1 6.82 . . . . . . . . PHE HD1 . 6520 1 264 . 1 1 36 36 PHE HD2 H 1 6.82 . . . . . . . . PHE HD2 . 6520 1 265 . 1 1 36 36 PHE HE1 H 1 7.17 . . . . . . . . PHE HE1 . 6520 1 266 . 1 1 36 36 PHE HE2 H 1 7.17 . . . . . . . . PHE HE2 . 6520 1 267 . 1 1 36 36 PHE HZ H 1 6.90 . . . . . . . . PHE HZ . 6520 1 268 . 1 1 36 36 PHE N N 15 120.15 . . . . . . . . PHE N . 6520 1 269 . 1 1 37 37 HIS H H 1 8.13 . . . . . . . . HIS H . 6520 1 270 . 1 1 37 37 HIS HA H 1 4.35 . . . . . . . . HIS HA . 6520 1 271 . 1 1 37 37 HIS HB2 H 1 3.45 . . . . . . . . HIS HB2 . 6520 1 272 . 1 1 37 37 HIS HB3 H 1 3.45 . . . . . . . . HIS HB3 . 6520 1 273 . 1 1 37 37 HIS HD2 H 1 7.48 . . . . . . . . HIS HD2 . 6520 1 274 . 1 1 37 37 HIS HE1 H 1 8.75 . . . . . . . . HIS HE1 . 6520 1 275 . 1 1 37 37 HIS N N 15 117.24 . . . . . . . . HIS N . 6520 1 276 . 1 1 38 38 ARG H H 1 8.34 . . . . . . . . ARG H . 6520 1 277 . 1 1 38 38 ARG HA H 1 3.96 . . . . . . . . ARG HA . 6520 1 278 . 1 1 38 38 ARG HB2 H 1 1.89 . . . . . . . . ARG HB2 . 6520 1 279 . 1 1 38 38 ARG HB3 H 1 1.76 . . . . . . . . ARG HB3 . 6520 1 280 . 1 1 38 38 ARG HG2 H 1 1.64 . . . . . . . . ARG HG2 . 6520 1 281 . 1 1 38 38 ARG HG3 H 1 1.64 . . . . . . . . ARG HG3 . 6520 1 282 . 1 1 38 38 ARG HD2 H 1 3.24 . . . . . . . . ARG HD2 . 6520 1 283 . 1 1 38 38 ARG HD3 H 1 3.24 . . . . . . . . ARG HD3 . 6520 1 284 . 1 1 38 38 ARG HE H 1 7.34 . . . . . . . . ARG HE . 6520 1 285 . 1 1 38 38 ARG N N 15 119.74 . . . . . . . . ARG N . 6520 1 286 . 1 1 39 39 CYS H H 1 7.88 . . . . . . . . CYS H . 6520 1 287 . 1 1 39 39 CYS HA H 1 4.26 . . . . . . . . CYS HA . 6520 1 288 . 1 1 39 39 CYS HB2 H 1 3.18 . . . . . . . . CYS HB2 . 6520 1 289 . 1 1 39 39 CYS HB3 H 1 3.03 . . . . . . . . CYS HB3 . 6520 1 290 . 1 1 39 39 CYS N N 15 120.36 . . . . . . . . CYS N . 6520 1 291 . 1 1 40 40 CYS H H 1 8.32 . . . . . . . . CYS H . 6520 1 292 . 1 1 40 40 CYS HA H 1 3.93 . . . . . . . . CYS HA . 6520 1 293 . 1 1 40 40 CYS HB2 H 1 3.09 . . . . . . . . CYS HB2 . 6520 1 294 . 1 1 40 40 CYS HB3 H 1 2.50 . . . . . . . . CYS HB3 . 6520 1 295 . 1 1 40 40 CYS N N 15 120.98 . . . . . . . . CYS N . 6520 1 296 . 1 1 41 41 GLU H H 1 8.08 . . . . . . . . GLU H . 6520 1 297 . 1 1 41 41 GLU HA H 1 3.70 . . . . . . . . GLU HA . 6520 1 298 . 1 1 41 41 GLU HB2 H 1 2.15 . . . . . . . . GLU HB2 . 6520 1 299 . 1 1 41 41 GLU HB3 H 1 2.15 . . . . . . . . GLU HB3 . 6520 1 300 . 1 1 41 41 GLU HG2 H 1 2.31 . . . . . . . . GLU HG2 . 6520 1 301 . 1 1 41 41 GLU HG3 H 1 2.31 . . . . . . . . GLU HG3 . 6520 1 302 . 1 1 41 41 GLU N N 15 118.5 . . . . . . . . GLU N . 6520 1 303 . 1 1 42 42 GLU H H 1 8.03 . . . . . . . . GLU H . 6520 1 304 . 1 1 42 42 GLU HA H 1 4.05 . . . . . . . . GLU HA . 6520 1 305 . 1 1 42 42 GLU HB2 H 1 2.24 . . . . . . . . GLU HB2 . 6520 1 306 . 1 1 42 42 GLU HB3 H 1 2.15 . . . . . . . . GLU HB3 . 6520 1 307 . 1 1 42 42 GLU HG2 H 1 2.57 . . . . . . . . GLU HG2 . 6520 1 308 . 1 1 42 42 GLU HG3 H 1 2.43 . . . . . . . . GLU HG3 . 6520 1 309 . 1 1 42 42 GLU N N 15 117.6 . . . . . . . . GLU N . 6520 1 310 . 1 1 43 43 GLN H H 1 8.81 . . . . . . . . GLN H . 6520 1 311 . 1 1 43 43 GLN HA H 1 4.14 . . . . . . . . GLN HA . 6520 1 312 . 1 1 43 43 GLN HB2 H 1 2.11 . . . . . . . . GLN HB2 . 6520 1 313 . 1 1 43 43 GLN HB3 H 1 1.85 . . . . . . . . GLN HB3 . 6520 1 314 . 1 1 43 43 GLN HG2 H 1 2.64 . . . . . . . . GLN HG2 . 6520 1 315 . 1 1 43 43 GLN HG3 H 1 2.32 . . . . . . . . GLN HG3 . 6520 1 316 . 1 1 43 43 GLN HE21 H 1 7.24 . . . . . . . . GLN HE21 . 6520 1 317 . 1 1 43 43 GLN HE22 H 1 6.84 . . . . . . . . GLN HE22 . 6520 1 318 . 1 1 43 43 GLN N N 15 116.83 . . . . . . . . GLN N . 6520 1 319 . 1 1 44 44 CYS H H 1 8.76 . . . . . . . . CYS H . 6520 1 320 . 1 1 44 44 CYS HA H 1 4.55 . . . . . . . . CYS HA . 6520 1 321 . 1 1 44 44 CYS HB2 H 1 3.37 . . . . . . . . CYS HB2 . 6520 1 322 . 1 1 44 44 CYS HB3 H 1 3.06 . . . . . . . . CYS HB3 . 6520 1 323 . 1 1 44 44 CYS N N 15 113.92 . . . . . . . . CYS N . 6520 1 324 . 1 1 45 45 GLY H H 1 7.67 . . . . . . . . GLY H . 6520 1 325 . 1 1 45 45 GLY HA2 H 1 4.18 . . . . . . . . GLY HA2 . 6520 1 326 . 1 1 45 45 GLY HA3 H 1 3.89 . . . . . . . . GLY HA3 . 6520 1 327 . 1 1 45 45 GLY N N 15 107.9 . . . . . . . . GLY N . 6520 1 328 . 1 1 46 46 SER H H 1 8.18 . . . . . . . . SER H . 6520 1 329 . 1 1 46 46 SER HA H 1 4.57 . . . . . . . . SER HA . 6520 1 330 . 1 1 46 46 SER HB2 H 1 3.90 . . . . . . . . SER HB2 . 6520 1 331 . 1 1 46 46 SER HB3 H 1 3.90 . . . . . . . . SER HB3 . 6520 1 332 . 1 1 46 46 SER N N 15 115.37 . . . . . . . . SER N . 6520 1 333 . 1 1 47 47 THR H H 1 8.20 . . . . . . . . THR H . 6520 1 334 . 1 1 47 47 THR HA H 1 4.42 . . . . . . . . THR HA . 6520 1 335 . 1 1 47 47 THR HB H 1 4.27 . . . . . . . . THR HB . 6520 1 336 . 1 1 47 47 THR HG21 H 1 1.20 . . . . . . . . THR HG1 . 6520 1 337 . 1 1 47 47 THR HG22 H 1 1.20 . . . . . . . . THR HG1 . 6520 1 338 . 1 1 47 47 THR HG23 H 1 1.20 . . . . . . . . THR HG1 . 6520 1 339 . 1 1 47 47 THR N N 15 115.79 . . . . . . . . THR N . 6520 1 340 . 1 1 48 48 THR H H 1 8.25 . . . . . . . . THR H . 6520 1 341 . 1 1 48 48 THR HA H 1 4.65 . . . . . . . . THR HA . 6520 1 342 . 1 1 48 48 THR HB H 1 4.14 . . . . . . . . THR HB . 6520 1 343 . 1 1 48 48 THR HG21 H 1 1.25 . . . . . . . . THR HG2 . 6520 1 344 . 1 1 48 48 THR HG22 H 1 1.25 . . . . . . . . THR HG2 . 6520 1 345 . 1 1 48 48 THR HG23 H 1 1.25 . . . . . . . . THR HG2 . 6520 1 346 . 1 1 48 48 THR N N 15 119.53 . . . . . . . . THR N . 6520 1 347 . 1 1 49 49 PRO HA H 1 4.39 . . . . . . . . PRO HA . 6520 1 348 . 1 1 49 49 PRO HB2 H 1 2.30 . . . . . . . . PRO HB2 . 6520 1 349 . 1 1 49 49 PRO HB3 H 1 2.30 . . . . . . . . PRO HB3 . 6520 1 350 . 1 1 49 49 PRO HG2 H 1 2.03 . . . . . . . . PRO HG2 . 6520 1 351 . 1 1 49 49 PRO HG3 H 1 1.95 . . . . . . . . PRO HG3 . 6520 1 352 . 1 1 49 49 PRO HD2 H 1 3.87 . . . . . . . . PRO HD2 . 6520 1 353 . 1 1 49 49 PRO HD3 H 1 3.69 . . . . . . . . PRO HD3 . 6520 1 354 . 1 1 50 50 ALA H H 1 8.45 . . . . . . . . ALA H . 6520 1 355 . 1 1 50 50 ALA HA H 1 4.31 . . . . . . . . ALA HA . 6520 1 356 . 1 1 50 50 ALA HB1 H 1 1.41 . . . . . . . . ALA HB . 6520 1 357 . 1 1 50 50 ALA HB2 H 1 1.41 . . . . . . . . ALA HB . 6520 1 358 . 1 1 50 50 ALA HB3 H 1 1.41 . . . . . . . . ALA HB . 6520 1 359 . 1 1 50 50 ALA N N 15 124.7 . . . . . . . . ALA N . 6520 1 360 . 1 1 51 51 SER H H 1 8.24 . . . . . . . . SER H . 6520 1 361 . 1 1 51 51 SER HA H 1 3.97 . . . . . . . . SER HA . 6520 1 362 . 1 1 51 51 SER HB2 H 1 3.85 . . . . . . . . SER HB2 . 6520 1 363 . 1 1 51 51 SER HB3 H 1 3.60 . . . . . . . . SER HB3 . 6520 1 364 . 1 1 51 51 SER N N 15 122.4 . . . . . . . . SER N . 6520 1 365 . 1 1 52 52 ALA H H 1 8.12 . . . . . . . . ALA H . 6520 1 366 . 1 1 52 52 ALA HA H 1 4.23 . . . . . . . . ALA HA . 6520 1 367 . 1 1 52 52 ALA HB1 H 1 1.4 . . . . . . . . ALA HB . 6520 1 368 . 1 1 52 52 ALA HB2 H 1 1.4 . . . . . . . . ALA HB . 6520 1 369 . 1 1 52 52 ALA HB3 H 1 1.4 . . . . . . . . ALA HB . 6520 1 370 . 1 1 52 52 ALA N N 15 129.95 . . . . . . . . ALA N . 6520 1 stop_ save_