data_16605 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16605 _Entry.Title ; MAUROCALCINE IN D CONFIGURATION FROM SCORPIO MAURUS PALMATUS ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2009-11-11 _Entry.Accession_date 2009-11-11 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.13 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details . _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 Kaouthar Dridi . . . 16605 2 Cedric Bernard . . . 16605 3 Herve Darbon . . . 16605 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID . 'not applicable' 'not applicable' . 16605 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'D-amino acids' . 16605 Maurocalcine . 16605 'Nuclear Magnetic Resonance' . 16605 'Scorpion venoms' . 16605 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 16605 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 250 16605 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 2 . . 2011-05-19 2009-11-11 update BMRB 'update entry citation' 16605 1 . . 2010-06-24 2009-11-11 original author 'original release' 16605 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2KQL 'BMRB Entry Tracking System' 16605 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 16605 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 20610396 _Citation.Full_citation . _Citation.Title 'D-Maurocalcine, a pharmacologically inert efficient cell-penetrating peptide analogue.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full 'The Journal of biological chemistry' _Citation.Journal_volume 285 _Citation.Journal_issue 44 _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 34168 _Citation.Page_last 34180 _Citation.Year 2010 _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 Cathy Poillot . . . 16605 1 2 Kaouthar Dridi . . . 16605 1 3 Hicham Bichraoui . . . 16605 1 4 Julien Pecher . . . 16605 1 5 Sebastien Alphonse . . . 16605 1 6 Badreddine Douzi . . . 16605 1 7 Michel Ronjat . . . 16605 1 8 Herve Darbon . . . 16605 1 9 Michel 'De Waard' . . . 16605 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID D-type 16605 1 Maurocalcine 16605 1 'Nuclear Magnetic Resonance' 16605 1 'Scorpio venoms' 16605 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16605 _Assembly.ID 1 _Assembly.Name MAUROCALCINE _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 3858 _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 D-MAUROCALCINE 1 $D-MAUROCALCINE A . yes native no no . . . 16605 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 3 3 SG . 1 . 1 CYS 17 17 SG . . . . . . . . . . 16605 1 2 disulfide single . 1 . 1 CYS 10 10 SG . 1 . 1 CYS 21 21 SG . . . . . . . . . . 16605 1 3 disulfide single . 1 . 1 CYS 16 16 SG . 1 . 1 CYS 32 32 SG . . . . . . . . . . 16605 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_D-MAUROCALCINE _Entity.Sf_category entity _Entity.Sf_framecode D-MAUROCALCINE _Entity.Entry_ID 16605 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name D-MAUROCALCINE _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(D) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GDCLPHLKLCKENKDCCSKK CKRRGTNIEKRCR ; _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 yes _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 33 _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 3876.699 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 4696 . maurocalcin . . . . . 100.00 33 100.00 100.00 1.59e-12 . . . . 16605 1 2 no PDB 1C6W . "Maurocalcin From Scorpio Maurus" . . . . . 100.00 33 100.00 100.00 1.59e-12 . . . . 16605 1 3 no SP P60254 . "RecName: Full=Maurocalcin; Short=MCa; AltName: Full=Maurocalcine" . . . . . 100.00 33 100.00 100.00 1.59e-12 . . . . 16605 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . GLY . 16605 1 2 . ASP . 16605 1 3 . CYS . 16605 1 4 . LEU . 16605 1 5 . PRO . 16605 1 6 . HIS . 16605 1 7 . LEU . 16605 1 8 . LYS . 16605 1 9 . LEU . 16605 1 10 . CYS . 16605 1 11 . LYS . 16605 1 12 . GLU . 16605 1 13 . ASN . 16605 1 14 . LYS . 16605 1 15 . ASP . 16605 1 16 . CYS . 16605 1 17 . CYS . 16605 1 18 . SER . 16605 1 19 . LYS . 16605 1 20 . LYS . 16605 1 21 . CYS . 16605 1 22 . LYS . 16605 1 23 . ARG . 16605 1 24 . ARG . 16605 1 25 . GLY . 16605 1 26 . THR . 16605 1 27 . ASN . 16605 1 28 . ILE . 16605 1 29 . GLU . 16605 1 30 . LYS . 16605 1 31 . ARG . 16605 1 32 . CYS . 16605 1 33 . ARG . 16605 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 16605 1 . ASP 2 2 16605 1 . CYS 3 3 16605 1 . LEU 4 4 16605 1 . PRO 5 5 16605 1 . HIS 6 6 16605 1 . LEU 7 7 16605 1 . LYS 8 8 16605 1 . LEU 9 9 16605 1 . CYS 10 10 16605 1 . LYS 11 11 16605 1 . GLU 12 12 16605 1 . ASN 13 13 16605 1 . LYS 14 14 16605 1 . ASP 15 15 16605 1 . CYS 16 16 16605 1 . CYS 17 17 16605 1 . SER 18 18 16605 1 . LYS 19 19 16605 1 . LYS 20 20 16605 1 . CYS 21 21 16605 1 . LYS 22 22 16605 1 . ARG 23 23 16605 1 . ARG 24 24 16605 1 . GLY 25 25 16605 1 . THR 26 26 16605 1 . ASN 27 27 16605 1 . ILE 28 28 16605 1 . GLU 29 29 16605 1 . LYS 30 30 16605 1 . ARG 31 31 16605 1 . CYS 32 32 16605 1 . ARG 33 33 16605 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 16605 _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 $D-MAUROCALCINE . . 'no natural source' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 16605 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 16605 _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 $D-MAUROCALCINE . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 16605 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 16605 _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 D-MAUROCALCINE 'natural abundance' . . 1 $D-MAUROCALCINE . . 4 . . mg . . . . 16605 1 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 16605 1 3 D2O 'natural abundance' . . . . . . 10 . . % . . . . 16605 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 16605 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% 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 D-MAUROCALCINE 'natural abundance' . . 1 $D-MAUROCALCINE . . 4 . . mg . . . . 16605 2 2 D2O 'natural abundance' . . . . . . 100 . . % . . . . 16605 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 16605 _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 7 . pH 16605 1 pressure 1 . atm 16605 1 temperature 300 . K 16605 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 16605 _Sample_condition_list.ID 2 _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 7 . pH 16605 2 pressure 1 . atm 16605 2 temperature 300 . K 16605 2 stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 16605 _Software.ID 1 _Software.Name CYANA _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 16605 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 16605 1 stop_ save_ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 16605 _Software.ID 2 _Software.Name 'X-PLOR NIH' _Software.Version 2.21 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 16605 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 16605 2 stop_ save_ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 16605 _Software.ID 3 _Software.Name NMRView _Software.Version 5.2.2.01 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, One Moon Scientific' . . 16605 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 16605 3 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 16605 _Software.ID 4 _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' . . 16605 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 16605 4 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 16605 _Software.ID 5 _Software.Name TOPSPIN _Software.Version 2.0 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 16605 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 16605 5 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 16605 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 16605 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 16605 _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 Avance . 600 . . . 16605 1 2 spectrometer_2 Bruker Avance . 500 . . . 16605 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 16605 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16605 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 16605 1 3 '2D 1H-1H COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 16605 1 4 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16605 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 16605 _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 water protons . . . . ppm 4.689 internal direct 1.0 . . . . . . . . . 16605 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 16605 _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 0.025 _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 2 '2D 1H-1H TOCSY' . . . 16605 1 3 '2D 1H-1H COSY' . . . 16605 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 3 $NMRView . . 16605 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 GLY HA2 H 1 3.775 0.025 . 1 . . . . 1 GLY QA . 16605 1 2 . 1 1 1 1 GLY HA3 H 1 3.775 0.025 . 1 . . . . 1 GLY QA . 16605 1 3 . 1 1 2 2 ASP H H 1 8.687 0.025 . 1 . . . . 2 ASP H . 16605 1 4 . 1 1 2 2 ASP HA H 1 4.737 0.025 . 1 . . . . 2 ASP HA . 16605 1 5 . 1 1 2 2 ASP HB2 H 1 2.823 0.025 . 1 . . . . 2 ASP HB2 . 16605 1 6 . 1 1 2 2 ASP HB3 H 1 2.720 0.025 . 1 . . . . 2 ASP HB3 . 16605 1 7 . 1 1 3 3 CYS H H 1 8.165 0.025 . 1 . . . . 3 CYS H . 16605 1 8 . 1 1 3 3 CYS HA H 1 4.646 0.025 . 1 . . . . 3 CYS HA . 16605 1 9 . 1 1 3 3 CYS HB2 H 1 3.088 0.025 . 1 . . . . 3 CYS HB2 . 16605 1 10 . 1 1 3 3 CYS HB3 H 1 2.821 0.025 . 1 . . . . 3 CYS HB3 . 16605 1 11 . 1 1 4 4 LEU H H 1 9.114 0.025 . 1 . . . . 4 LEU H . 16605 1 12 . 1 1 4 4 LEU HA H 1 4.716 0.025 . 1 . . . . 4 LEU HA . 16605 1 13 . 1 1 4 4 LEU HB2 H 1 2.096 0.025 . 1 . . . . 4 LEU QB . 16605 1 14 . 1 1 4 4 LEU HB3 H 1 2.096 0.025 . 1 . . . . 4 LEU QB . 16605 1 15 . 1 1 4 4 LEU HD11 H 1 1.239 0.025 . 1 . . . . 4 LEU QD1 . 16605 1 16 . 1 1 4 4 LEU HD12 H 1 1.239 0.025 . 1 . . . . 4 LEU QD1 . 16605 1 17 . 1 1 4 4 LEU HD13 H 1 1.239 0.025 . 1 . . . . 4 LEU QD1 . 16605 1 18 . 1 1 4 4 LEU HD21 H 1 0.859 0.025 . 1 . . . . 4 LEU QD2 . 16605 1 19 . 1 1 4 4 LEU HD22 H 1 0.859 0.025 . 1 . . . . 4 LEU QD2 . 16605 1 20 . 1 1 4 4 LEU HD23 H 1 0.859 0.025 . 1 . . . . 4 LEU QD2 . 16605 1 21 . 1 1 4 4 LEU HG H 1 1.781 0.025 . 1 . . . . 4 LEU HG . 16605 1 22 . 1 1 5 5 PRO HA H 1 4.484 0.025 . 1 . . . . 5 PRO HA . 16605 1 23 . 1 1 5 5 PRO HB2 H 1 2.262 0.025 . 1 . . . . 5 PRO HB2 . 16605 1 24 . 1 1 5 5 PRO HB3 H 1 2.122 0.025 . 1 . . . . 5 PRO HB3 . 16605 1 25 . 1 1 5 5 PRO HD2 H 1 3.938 0.025 . 1 . . . . 5 PRO HD2 . 16605 1 26 . 1 1 5 5 PRO HD3 H 1 3.532 0.025 . 1 . . . . 5 PRO HD3 . 16605 1 27 . 1 1 5 5 PRO HG2 H 1 2.062 0.025 . 1 . . . . 5 PRO HG2 . 16605 1 28 . 1 1 5 5 PRO HG3 H 1 1.721 0.025 . 1 . . . . 5 PRO HG3 . 16605 1 29 . 1 1 6 6 HIS H H 1 8.013 0.025 . 1 . . . . 6 HIS H . 16605 1 30 . 1 1 6 6 HIS HA H 1 4.071 0.025 . 1 . . . . 6 HIS HA . 16605 1 31 . 1 1 6 6 HIS HB2 H 1 3.132 0.025 . 1 . . . . 6 HIS HB2 . 16605 1 32 . 1 1 6 6 HIS HB3 H 1 2.984 0.025 . 1 . . . . 6 HIS HB3 . 16605 1 33 . 1 1 6 6 HIS HD1 H 1 7.300 0.025 . 1 . . . . 6 HIS HD1 . 16605 1 34 . 1 1 6 6 HIS HD2 H 1 7.300 0.025 . 1 . . . . 6 HIS HD2 . 16605 1 35 . 1 1 6 6 HIS HE1 H 1 8.629 0.025 . 1 . . . . 6 HIS HE1 . 16605 1 36 . 1 1 7 7 LEU H H 1 9.271 0.025 . 1 . . . . 7 LEU H . 16605 1 37 . 1 1 7 7 LEU HA H 1 3.454 0.025 . 1 . . . . 7 LEU HA . 16605 1 38 . 1 1 7 7 LEU HB2 H 1 1.862 0.025 . 1 . . . . 7 LEU HB2 . 16605 1 39 . 1 1 7 7 LEU HB3 H 1 1.478 0.025 . 1 . . . . 7 LEU HB3 . 16605 1 40 . 1 1 7 7 LEU HD11 H 1 0.623 0.025 . 1 . . . . 7 LEU QD1 . 16605 1 41 . 1 1 7 7 LEU HD12 H 1 0.623 0.025 . 1 . . . . 7 LEU QD1 . 16605 1 42 . 1 1 7 7 LEU HD13 H 1 0.623 0.025 . 1 . . . . 7 LEU QD1 . 16605 1 43 . 1 1 7 7 LEU HD21 H 1 0.519 0.025 . 1 . . . . 7 LEU QD2 . 16605 1 44 . 1 1 7 7 LEU HD22 H 1 0.519 0.025 . 1 . . . . 7 LEU QD2 . 16605 1 45 . 1 1 7 7 LEU HD23 H 1 0.519 0.025 . 1 . . . . 7 LEU QD2 . 16605 1 46 . 1 1 7 7 LEU HG H 1 0.227 0.025 . 1 . . . . 7 LEU HG . 16605 1 47 . 1 1 8 8 LYS H H 1 7.358 0.025 . 1 . . . . 8 LYS H . 16605 1 48 . 1 1 8 8 LYS HA H 1 4.213 0.025 . 1 . . . . 8 LYS HA . 16605 1 49 . 1 1 8 8 LYS HB2 H 1 1.802 0.025 . 1 . . . . 8 LYS HB2 . 16605 1 50 . 1 1 8 8 LYS HB3 H 1 1.714 0.025 . 1 . . . . 8 LYS HB3 . 16605 1 51 . 1 1 8 8 LYS HD2 H 1 1.624 0.025 . 1 . . . . 8 LYS QD . 16605 1 52 . 1 1 8 8 LYS HD3 H 1 1.624 0.025 . 1 . . . . 8 LYS QD . 16605 1 53 . 1 1 8 8 LYS HE2 H 1 2.935 0.025 . 1 . . . . 8 LYS HE2 . 16605 1 54 . 1 1 8 8 LYS HE3 H 1 2.857 0.025 . 1 . . . . 8 LYS HE3 . 16605 1 55 . 1 1 8 8 LYS HG2 H 1 1.454 0.025 . 1 . . . . 8 LYS HG2 . 16605 1 56 . 1 1 8 8 LYS HG3 H 1 1.344 0.025 . 1 . . . . 8 LYS HG3 . 16605 1 57 . 1 1 8 8 LYS HZ1 H 1 7.519 0.025 . 1 . . . . 8 LYS QZ . 16605 1 58 . 1 1 8 8 LYS HZ2 H 1 7.519 0.025 . 1 . . . . 8 LYS QZ . 16605 1 59 . 1 1 8 8 LYS HZ3 H 1 7.519 0.025 . 1 . . . . 8 LYS QZ . 16605 1 60 . 1 1 9 9 LEU H H 1 8.147 0.025 . 1 . . . . 9 LEU H . 16605 1 61 . 1 1 9 9 LEU HA H 1 4.504 0.025 . 1 . . . . 9 LEU HA . 16605 1 62 . 1 1 9 9 LEU HB2 H 1 1.507 0.025 . 1 . . . . 9 LEU HB2 . 16605 1 63 . 1 1 9 9 LEU HB3 H 1 1.362 0.025 . 1 . . . . 9 LEU HB3 . 16605 1 64 . 1 1 9 9 LEU HD11 H 1 0.835 0.025 . 1 . . . . 9 LEU QD1 . 16605 1 65 . 1 1 9 9 LEU HD12 H 1 0.835 0.025 . 1 . . . . 9 LEU QD1 . 16605 1 66 . 1 1 9 9 LEU HD13 H 1 0.835 0.025 . 1 . . . . 9 LEU QD1 . 16605 1 67 . 1 1 9 9 LEU HD21 H 1 0.745 0.025 . 1 . . . . 9 LEU QD2 . 16605 1 68 . 1 1 9 9 LEU HD22 H 1 0.745 0.025 . 1 . . . . 9 LEU QD2 . 16605 1 69 . 1 1 9 9 LEU HD23 H 1 0.745 0.025 . 1 . . . . 9 LEU QD2 . 16605 1 70 . 1 1 9 9 LEU HG H 1 1.587 0.025 . 1 . . . . 9 LEU HG . 16605 1 71 . 1 1 10 10 CYS H H 1 7.879 0.025 . 1 . . . . 10 CYS H . 16605 1 72 . 1 1 10 10 CYS HA H 1 4.805 0.025 . 1 . . . . 10 CYS HA . 16605 1 73 . 1 1 10 10 CYS HB2 H 1 3.017 0.025 . 1 . . . . 10 CYS HB2 . 16605 1 74 . 1 1 10 10 CYS HB3 H 1 2.951 0.025 . 1 . . . . 10 CYS HB3 . 16605 1 75 . 1 1 11 11 LYS H H 1 8.598 0.025 . 1 . . . . 11 LYS H . 16605 1 76 . 1 1 11 11 LYS HA H 1 4.314 0.025 . 1 . . . . 11 LYS HA . 16605 1 77 . 1 1 11 11 LYS HB2 H 1 1.755 0.025 . 1 . . . . 11 LYS HB2 . 16605 1 78 . 1 1 11 11 LYS HB3 H 1 1.528 0.025 . 1 . . . . 11 LYS HB3 . 16605 1 79 . 1 1 11 11 LYS HD2 H 1 1.340 0.025 . 1 . . . . 11 LYS QD . 16605 1 80 . 1 1 11 11 LYS HD3 H 1 1.340 0.025 . 1 . . . . 11 LYS QD . 16605 1 81 . 1 1 11 11 LYS HE2 H 1 2.885 0.025 . 1 . . . . 11 LYS QE . 16605 1 82 . 1 1 11 11 LYS HE3 H 1 2.885 0.025 . 1 . . . . 11 LYS QE . 16605 1 83 . 1 1 11 11 LYS HG2 H 1 1.249 0.025 . 1 . . . . 11 LYS QG . 16605 1 84 . 1 1 11 11 LYS HG3 H 1 1.249 0.025 . 1 . . . . 11 LYS QG . 16605 1 85 . 1 1 11 11 LYS HZ1 H 1 7.399 0.025 . 1 . . . . 11 LYS QZ . 16605 1 86 . 1 1 11 11 LYS HZ2 H 1 7.399 0.025 . 1 . . . . 11 LYS QZ . 16605 1 87 . 1 1 11 11 LYS HZ3 H 1 7.399 0.025 . 1 . . . . 11 LYS QZ . 16605 1 88 . 1 1 12 12 GLU H H 1 7.741 0.025 . 1 . . . . 12 GLU H . 16605 1 89 . 1 1 12 12 GLU HA H 1 4.579 0.025 . 1 . . . . 12 GLU HA . 16605 1 90 . 1 1 12 12 GLU HB2 H 1 1.748 0.025 . 1 . . . . 12 GLU QB . 16605 1 91 . 1 1 12 12 GLU HB3 H 1 1.748 0.025 . 1 . . . . 12 GLU QB . 16605 1 92 . 1 1 12 12 GLU HG2 H 1 2.208 0.025 . 1 . . . . 12 GLU QG . 16605 1 93 . 1 1 12 12 GLU HG3 H 1 2.208 0.025 . 1 . . . . 12 GLU QG . 16605 1 94 . 1 1 13 13 ASN H H 1 8.964 0.025 . 1 . . . . 13 ASN H . 16605 1 95 . 1 1 13 13 ASN HA H 1 3.874 0.025 . 1 . . . . 13 ASN HA . 16605 1 96 . 1 1 13 13 ASN HB2 H 1 2.722 0.025 . 1 . . . . 13 ASN QB . 16605 1 97 . 1 1 13 13 ASN HB3 H 1 2.722 0.025 . 1 . . . . 13 ASN QB . 16605 1 98 . 1 1 13 13 ASN HD21 H 1 7.636 0.025 . 1 . . . . 13 ASN HD21 . 16605 1 99 . 1 1 13 13 ASN HD22 H 1 6.764 0.025 . 1 . . . . 13 ASN HD22 . 16605 1 100 . 1 1 14 14 LYS H H 1 8.361 0.025 . 1 . . . . 14 LYS H . 16605 1 101 . 1 1 14 14 LYS HA H 1 3.927 0.025 . 1 . . . . 14 LYS HA . 16605 1 102 . 1 1 14 14 LYS HB2 H 1 1.826 0.025 . 1 . . . . 14 LYS HB2 . 16605 1 103 . 1 1 14 14 LYS HB3 H 1 1.723 0.025 . 1 . . . . 14 LYS HB3 . 16605 1 104 . 1 1 14 14 LYS HD2 H 1 1.514 0.025 . 1 . . . . 14 LYS QD . 16605 1 105 . 1 1 14 14 LYS HD3 H 1 1.514 0.025 . 1 . . . . 14 LYS QD . 16605 1 106 . 1 1 14 14 LYS HE2 H 1 2.830 0.025 . 1 . . . . 14 LYS QE . 16605 1 107 . 1 1 14 14 LYS HE3 H 1 2.830 0.025 . 1 . . . . 14 LYS QE . 16605 1 108 . 1 1 14 14 LYS HG2 H 1 1.211 0.025 . 1 . . . . 14 LYS QG . 16605 1 109 . 1 1 14 14 LYS HG3 H 1 1.211 0.025 . 1 . . . . 14 LYS QG . 16605 1 110 . 1 1 15 15 ASP H H 1 7.674 0.025 . 1 . . . . 15 ASP H . 16605 1 111 . 1 1 15 15 ASP HA H 1 4.306 0.025 . 1 . . . . 15 ASP HA . 16605 1 112 . 1 1 15 15 ASP HB2 H 1 2.885 0.025 . 1 . . . . 15 ASP QB . 16605 1 113 . 1 1 15 15 ASP HB3 H 1 2.885 0.025 . 1 . . . . 15 ASP QB . 16605 1 114 . 1 1 16 16 CYS H H 1 7.679 0.025 . 1 . . . . 16 CYS H . 16605 1 115 . 1 1 16 16 CYS HA H 1 4.878 0.025 . 1 . . . . 16 CYS HA . 16605 1 116 . 1 1 16 16 CYS HB2 H 1 3.385 0.025 . 1 . . . . 16 CYS HB2 . 16605 1 117 . 1 1 16 16 CYS HB3 H 1 2.502 0.025 . 1 . . . . 16 CYS HB3 . 16605 1 118 . 1 1 17 17 CYS H H 1 9.984 0.025 . 1 . . . . 17 CYS H . 16605 1 119 . 1 1 17 17 CYS HA H 1 4.402 0.025 . 1 . . . . 17 CYS HA . 16605 1 120 . 1 1 17 17 CYS HB2 H 1 3.109 0.025 . 1 . . . . 17 CYS HB2 . 16605 1 121 . 1 1 17 17 CYS HB3 H 1 2.748 0.025 . 1 . . . . 17 CYS HB3 . 16605 1 122 . 1 1 18 18 SER H H 1 9.223 0.025 . 1 . . . . 18 SER H . 16605 1 123 . 1 1 18 18 SER HA H 1 4.095 0.025 . 1 . . . . 18 SER HA . 16605 1 124 . 1 1 18 18 SER HB2 H 1 3.981 0.025 . 1 . . . . 18 SER HB2 . 16605 1 125 . 1 1 18 18 SER HB3 H 1 3.762 0.025 . 1 . . . . 18 SER HB3 . 16605 1 126 . 1 1 19 19 LYS H H 1 7.520 0.025 . 1 . . . . 19 LYS H . 16605 1 127 . 1 1 19 19 LYS HA H 1 4.057 0.025 . 1 . . . . 19 LYS HA . 16605 1 128 . 1 1 19 19 LYS HB2 H 1 2.006 0.025 . 1 . . . . 19 LYS HB2 . 16605 1 129 . 1 1 19 19 LYS HB3 H 1 1.835 0.025 . 1 . . . . 19 LYS HB3 . 16605 1 130 . 1 1 19 19 LYS HD2 H 1 1.705 0.025 . 1 . . . . 19 LYS HD2 . 16605 1 131 . 1 1 19 19 LYS HD3 H 1 1.455 0.025 . 1 . . . . 19 LYS HD3 . 16605 1 132 . 1 1 19 19 LYS HE2 H 1 2.906 0.025 . 1 . . . . 19 LYS QE . 16605 1 133 . 1 1 19 19 LYS HE3 H 1 2.906 0.025 . 1 . . . . 19 LYS QE . 16605 1 134 . 1 1 19 19 LYS HG2 H 1 1.275 0.025 . 1 . . . . 19 LYS HG2 . 16605 1 135 . 1 1 19 19 LYS HG3 H 1 1.170 0.025 . 1 . . . . 19 LYS HG3 . 16605 1 136 . 1 1 19 19 LYS HZ1 H 1 7.434 0.025 . 1 . . . . 19 LYS QZ . 16605 1 137 . 1 1 19 19 LYS HZ2 H 1 7.434 0.025 . 1 . . . . 19 LYS QZ . 16605 1 138 . 1 1 19 19 LYS HZ3 H 1 7.434 0.025 . 1 . . . . 19 LYS QZ . 16605 1 139 . 1 1 20 20 LYS H H 1 7.300 0.025 . 1 . . . . 20 LYS H . 16605 1 140 . 1 1 20 20 LYS HA H 1 4.311 0.025 . 1 . . . . 20 LYS HA . 16605 1 141 . 1 1 20 20 LYS HB2 H 1 1.575 0.025 . 1 . . . . 20 LYS QB . 16605 1 142 . 1 1 20 20 LYS HB3 H 1 1.575 0.025 . 1 . . . . 20 LYS QB . 16605 1 143 . 1 1 20 20 LYS HD2 H 1 1.416 0.025 . 1 . . . . 20 LYS QD . 16605 1 144 . 1 1 20 20 LYS HD3 H 1 1.416 0.025 . 1 . . . . 20 LYS QD . 16605 1 145 . 1 1 20 20 LYS HE2 H 1 2.845 0.025 . 1 . . . . 20 LYS QE . 16605 1 146 . 1 1 20 20 LYS HE3 H 1 2.845 0.025 . 1 . . . . 20 LYS QE . 16605 1 147 . 1 1 20 20 LYS HG2 H 1 1.269 0.025 . 1 . . . . 20 LYS HG2 . 16605 1 148 . 1 1 20 20 LYS HG3 H 1 1.107 0.025 . 1 . . . . 20 LYS HG3 . 16605 1 149 . 1 1 21 21 CYS H H 1 8.879 0.025 . 1 . . . . 21 CYS H . 16605 1 150 . 1 1 21 21 CYS HA H 1 4.836 0.025 . 1 . . . . 21 CYS HA . 16605 1 151 . 1 1 21 21 CYS HB2 H 1 2.854 0.025 . 1 . . . . 21 CYS HB2 . 16605 1 152 . 1 1 21 21 CYS HB3 H 1 2.600 0.025 . 1 . . . . 21 CYS HB3 . 16605 1 153 . 1 1 22 22 LYS H H 1 8.242 0.025 . 1 . . . . 22 LYS H . 16605 1 154 . 1 1 22 22 LYS HA H 1 4.848 0.025 . 1 . . . . 22 LYS HA . 16605 1 155 . 1 1 22 22 LYS HB2 H 1 1.872 0.025 . 1 . . . . 22 LYS HB2 . 16605 1 156 . 1 1 22 22 LYS HB3 H 1 1.514 0.025 . 1 . . . . 22 LYS HB3 . 16605 1 157 . 1 1 22 22 LYS HD2 H 1 1.609 0.025 . 1 . . . . 22 LYS QD . 16605 1 158 . 1 1 22 22 LYS HD3 H 1 1.609 0.025 . 1 . . . . 22 LYS QD . 16605 1 159 . 1 1 22 22 LYS HE2 H 1 2.883 0.025 . 1 . . . . 22 LYS QE . 16605 1 160 . 1 1 22 22 LYS HE3 H 1 2.883 0.025 . 1 . . . . 22 LYS QE . 16605 1 161 . 1 1 22 22 LYS HG2 H 1 1.250 0.025 . 1 . . . . 22 LYS QG . 16605 1 162 . 1 1 22 22 LYS HG3 H 1 1.250 0.025 . 1 . . . . 22 LYS QG . 16605 1 163 . 1 1 22 22 LYS HZ1 H 1 7.584 0.025 . 1 . . . . 22 LYS QZ . 16605 1 164 . 1 1 22 22 LYS HZ2 H 1 7.584 0.025 . 1 . . . . 22 LYS QZ . 16605 1 165 . 1 1 22 22 LYS HZ3 H 1 7.584 0.025 . 1 . . . . 22 LYS QZ . 16605 1 166 . 1 1 23 23 ARG H H 1 9.000 0.025 . 1 . . . . 23 ARG H . 16605 1 167 . 1 1 23 23 ARG HA H 1 4.516 0.025 . 1 . . . . 23 ARG HA . 16605 1 168 . 1 1 23 23 ARG HB2 H 1 1.629 0.025 . 1 . . . . 23 ARG HB2 . 16605 1 169 . 1 1 23 23 ARG HB3 H 1 1.490 0.025 . 1 . . . . 23 ARG HB3 . 16605 1 170 . 1 1 23 23 ARG HD2 H 1 3.067 0.025 . 1 . . . . 23 ARG QD . 16605 1 171 . 1 1 23 23 ARG HD3 H 1 3.067 0.025 . 1 . . . . 23 ARG QD . 16605 1 172 . 1 1 23 23 ARG HE H 1 6.736 0.025 . 1 . . . . 23 ARG HE . 16605 1 173 . 1 1 23 23 ARG HG2 H 1 1.380 0.025 . 1 . . . . 23 ARG QG . 16605 1 174 . 1 1 23 23 ARG HG3 H 1 1.380 0.025 . 1 . . . . 23 ARG QG . 16605 1 175 . 1 1 24 24 ARG H H 1 8.786 0.025 . 1 . . . . 24 ARG H . 16605 1 176 . 1 1 24 24 ARG HA H 1 4.384 0.025 . 1 . . . . 24 ARG HA . 16605 1 177 . 1 1 24 24 ARG HB2 H 1 1.669 0.025 . 1 . . . . 24 ARG HB2 . 16605 1 178 . 1 1 24 24 ARG HB3 H 1 1.635 0.025 . 1 . . . . 24 ARG HB3 . 16605 1 179 . 1 1 24 24 ARG HD2 H 1 3.040 0.025 . 1 . . . . 24 ARG QD . 16605 1 180 . 1 1 24 24 ARG HD3 H 1 3.040 0.025 . 1 . . . . 24 ARG QD . 16605 1 181 . 1 1 24 24 ARG HE H 1 7.126 0.025 . 1 . . . . 24 ARG HE . 16605 1 182 . 1 1 24 24 ARG HG2 H 1 1.446 0.025 . 1 . . . . 24 ARG QG . 16605 1 183 . 1 1 24 24 ARG HG3 H 1 1.446 0.025 . 1 . . . . 24 ARG QG . 16605 1 184 . 1 1 25 25 GLY H H 1 8.649 0.025 . 1 . . . . 25 GLY H . 16605 1 185 . 1 1 25 25 GLY HA2 H 1 3.998 0.025 . 1 . . . . 25 GLY HA2 . 16605 1 186 . 1 1 25 25 GLY HA3 H 1 3.702 0.025 . 1 . . . . 25 GLY HA3 . 16605 1 187 . 1 1 26 26 THR H H 1 8.424 0.025 . 1 . . . . 26 THR H . 16605 1 188 . 1 1 26 26 THR HA H 1 4.060 0.025 . 1 . . . . 26 THR HA . 16605 1 189 . 1 1 26 26 THR HB H 1 4.302 0.025 . 1 . . . . 26 THR HB . 16605 1 190 . 1 1 26 26 THR HG21 H 1 1.094 0.025 . 1 . . . . 26 THR QG2 . 16605 1 191 . 1 1 26 26 THR HG22 H 1 1.094 0.025 . 1 . . . . 26 THR QG2 . 16605 1 192 . 1 1 26 26 THR HG23 H 1 1.094 0.025 . 1 . . . . 26 THR QG2 . 16605 1 193 . 1 1 27 27 ASN H H 1 7.895 0.025 . 1 . . . . 27 ASN H . 16605 1 194 . 1 1 27 27 ASN HA H 1 4.557 0.025 . 1 . . . . 27 ASN HA . 16605 1 195 . 1 1 27 27 ASN HB2 H 1 2.840 0.025 . 1 . . . . 27 ASN QB . 16605 1 196 . 1 1 27 27 ASN HB3 H 1 2.840 0.025 . 1 . . . . 27 ASN QB . 16605 1 197 . 1 1 27 27 ASN HD21 H 1 7.592 0.025 . 1 . . . . 27 ASN HD21 . 16605 1 198 . 1 1 27 27 ASN HD22 H 1 6.882 0.025 . 1 . . . . 27 ASN HD22 . 16605 1 199 . 1 1 28 28 ILE H H 1 8.241 0.025 . 1 . . . . 28 ILE H . 16605 1 200 . 1 1 28 28 ILE HA H 1 3.866 0.025 . 1 . . . . 28 ILE HA . 16605 1 201 . 1 1 28 28 ILE HB H 1 1.866 0.025 . 1 . . . . 28 ILE HB . 16605 1 202 . 1 1 28 28 ILE HD11 H 1 0.760 0.025 . 1 . . . . 28 ILE QD1 . 16605 1 203 . 1 1 28 28 ILE HD12 H 1 0.760 0.025 . 1 . . . . 28 ILE QD1 . 16605 1 204 . 1 1 28 28 ILE HD13 H 1 0.760 0.025 . 1 . . . . 28 ILE QD1 . 16605 1 205 . 1 1 28 28 ILE HG12 H 1 1.259 0.025 . 1 . . . . 28 ILE HG12 . 16605 1 206 . 1 1 28 28 ILE HG13 H 1 1.182 0.025 . 1 . . . . 28 ILE HG13 . 16605 1 207 . 1 1 28 28 ILE HG21 H 1 0.838 0.025 . 1 . . . . 28 ILE QG2 . 16605 1 208 . 1 1 28 28 ILE HG22 H 1 0.838 0.025 . 1 . . . . 28 ILE QG2 . 16605 1 209 . 1 1 28 28 ILE HG23 H 1 0.838 0.025 . 1 . . . . 28 ILE QG2 . 16605 1 210 . 1 1 29 29 GLU H H 1 8.105 0.025 . 1 . . . . 29 GLU H . 16605 1 211 . 1 1 29 29 GLU HA H 1 4.083 0.025 . 1 . . . . 29 GLU HA . 16605 1 212 . 1 1 29 29 GLU HB2 H 1 1.854 0.025 . 1 . . . . 29 GLU HB2 . 16605 1 213 . 1 1 29 29 GLU HB3 H 1 1.729 0.025 . 1 . . . . 29 GLU HB3 . 16605 1 214 . 1 1 29 29 GLU HG2 H 1 2.327 0.025 . 1 . . . . 29 GLU HG2 . 16605 1 215 . 1 1 29 29 GLU HG3 H 1 2.295 0.025 . 1 . . . . 29 GLU HG3 . 16605 1 216 . 1 1 30 30 LYS H H 1 8.389 0.025 . 1 . . . . 30 LYS H . 16605 1 217 . 1 1 30 30 LYS HA H 1 3.923 0.025 . 1 . . . . 30 LYS HA . 16605 1 218 . 1 1 30 30 LYS HB2 H 1 1.736 0.025 . 1 . . . . 30 LYS QB . 16605 1 219 . 1 1 30 30 LYS HB3 H 1 1.736 0.025 . 1 . . . . 30 LYS QB . 16605 1 220 . 1 1 30 30 LYS HD2 H 1 1.467 0.025 . 1 . . . . 30 LYS QD . 16605 1 221 . 1 1 30 30 LYS HD3 H 1 1.467 0.025 . 1 . . . . 30 LYS QD . 16605 1 222 . 1 1 30 30 LYS HE2 H 1 2.771 0.025 . 1 . . . . 30 LYS QE . 16605 1 223 . 1 1 30 30 LYS HE3 H 1 2.771 0.025 . 1 . . . . 30 LYS QE . 16605 1 224 . 1 1 30 30 LYS HG2 H 1 0.964 0.025 . 1 . . . . 30 LYS QG . 16605 1 225 . 1 1 30 30 LYS HG3 H 1 0.964 0.025 . 1 . . . . 30 LYS QG . 16605 1 226 . 1 1 30 30 LYS HZ1 H 1 7.389 0.025 . 1 . . . . 30 LYS QZ . 16605 1 227 . 1 1 30 30 LYS HZ2 H 1 7.389 0.025 . 1 . . . . 30 LYS QZ . 16605 1 228 . 1 1 30 30 LYS HZ3 H 1 7.389 0.025 . 1 . . . . 30 LYS QZ . 16605 1 229 . 1 1 31 31 ARG H H 1 7.588 0.025 . 1 . . . . 31 ARG H . 16605 1 230 . 1 1 31 31 ARG HA H 1 5.138 0.025 . 1 . . . . 31 ARG HA . 16605 1 231 . 1 1 31 31 ARG HB2 H 1 1.045 0.025 . 1 . . . . 31 ARG HB2 . 16605 1 232 . 1 1 31 31 ARG HB3 H 1 1.122 0.025 . 1 . . . . 31 ARG HB3 . 16605 1 233 . 1 1 31 31 ARG HD2 H 1 3.013 0.025 . 1 . . . . 31 ARG HD2 . 16605 1 234 . 1 1 31 31 ARG HD3 H 1 2.762 0.025 . 1 . . . . 31 ARG HD3 . 16605 1 235 . 1 1 31 31 ARG HE H 1 7.199 0.025 . 1 . . . . 31 ARG HE . 16605 1 236 . 1 1 31 31 ARG HG2 H 1 1.230 0.025 . 1 . . . . 31 ARG QG . 16605 1 237 . 1 1 31 31 ARG HG3 H 1 1.230 0.025 . 1 . . . . 31 ARG QG . 16605 1 238 . 1 1 31 31 ARG HH22 H 1 6.427 0.025 . 1 . . . . 31 ARG QH2 . 16605 1 239 . 1 1 31 31 ARG HH21 H 1 6.427 0.025 . 1 . . . . 31 ARG QH2 . 16605 1 240 . 1 1 31 31 ARG HH11 H 1 6.904 0.025 . 1 . . . . 31 ARG QH2 . 16605 1 241 . 1 1 31 31 ARG HH12 H 1 6.904 0.025 . 1 . . . . 31 ARG QH2 . 16605 1 242 . 1 1 32 32 CYS H H 1 8.518 0.025 . 1 . . . . 32 CYS H . 16605 1 243 . 1 1 32 32 CYS HA H 1 5.165 0.025 . 1 . . . . 32 CYS HA . 16605 1 244 . 1 1 32 32 CYS HB2 H 1 3.258 0.025 . 1 . . . . 32 CYS HB2 . 16605 1 245 . 1 1 32 32 CYS HB3 H 1 2.798 0.025 . 1 . . . . 32 CYS HB3 . 16605 1 246 . 1 1 33 33 ARG H H 1 9.049 0.025 . 1 . . . . 33 ARG H . 16605 1 247 . 1 1 33 33 ARG HA H 1 4.330 0.025 . 1 . . . . 33 ARG HA . 16605 1 248 . 1 1 33 33 ARG HB2 H 1 2.002 0.025 . 1 . . . . 33 ARG HB2 . 16605 1 249 . 1 1 33 33 ARG HB3 H 1 1.753 0.025 . 1 . . . . 33 ARG HB3 . 16605 1 250 . 1 1 33 33 ARG HD2 H 1 2.987 0.025 . 1 . . . . 33 ARG HD2 . 16605 1 251 . 1 1 33 33 ARG HD3 H 1 2.836 0.025 . 1 . . . . 33 ARG HD3 . 16605 1 252 . 1 1 33 33 ARG HE H 1 6.629 0.025 . 1 . . . . 33 ARG HE . 16605 1 253 . 1 1 33 33 ARG HG2 H 1 1.552 0.025 . 1 . . . . 33 ARG HG2 . 16605 1 254 . 1 1 33 33 ARG HG3 H 1 1.617 0.025 . 1 . . . . 33 ARG HG3 . 16605 1 stop_ save_