data_15946 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 15946 _Entry.Title ; Solution structure of a paralog-specific Mena binder by NMR ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2008-09-09 _Entry.Accession_date 2008-09-09 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.8.116 _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 Nina Link N. M. . 15946 2 Cornelia Hunke C. . . 15946 3 Jutta Eichler J. . . 15946 4 Peter Bayer P. . . 15946 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 15946 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'ActA homolog' . 15946 aPP . 15946 beta-hairpin . 15946 'miniature protein' . 15946 'protein design' . 15946 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 15946 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 206 15946 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 3 . . 2010-06-02 2008-09-09 update BMRB 'edit assembly name' 15946 2 . . 2009-06-01 2008-09-09 update BMRB 'complete entry citation' 15946 1 . . 2009-04-04 2008-09-09 original author 'original release' 15946 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2K76 'BMRB Entry Tracking System' 15946 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 15946 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 19284291 _Citation.Full_citation . _Citation.Title 'The solution structure of pGolemi, a high affinity Mena EVH1 binding miniature protein, suggests explanations for paralog-specific binding to Ena/VASP homology (EVH) 1 domains' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biol. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume 390 _Citation.Journal_issue 5-6 _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 417 _Citation.Page_last 26 _Citation.Year 2009 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Nina Link . M. . 15946 1 2 Cornelia Hunke . . . 15946 1 3 Jonathan Mueller . W. . 15946 1 4 Jutta Eichler . . . 15946 1 5 Peter Bayer . . . 15946 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Ligand Design' 15946 1 'NMR spectroscopy' 15946 1 Peptides 15946 1 'Structure Elucidation' 15946 1 stop_ save_ save_citations_2 _Citation.Sf_category citations _Citation.Sf_framecode citations_2 _Citation.Entry_ID 15946 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 14709031 _Citation.Full_citation . _Citation.Title 'Miniature protein ligands for EVH1 domains: interplay between affinity, specificity, and cell motility' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Am. Chem. Soc.' _Citation.Journal_name_full . _Citation.Journal_volume 126 _Citation.Journal_issue 1 _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 4 _Citation.Page_last 5 _Citation.Year 2004 _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 Dasantila Golemi-Kotra . . . 15946 2 2 Rachel Mahaffy . . . 15946 2 3 Matthew Footer . J. . 15946 2 4 Jennifer Holtzman . H. . 15946 2 5 Thomas Pollard . D. . 15946 2 6 Julie Theriot . A. . 15946 2 7 Alanna Schepartz . . . 15946 2 stop_ save_ save_citations_3 _Citation.Sf_category citations _Citation.Sf_framecode citations_3 _Citation.Entry_ID 15946 _Citation.ID 3 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 17973491 _Citation.Full_citation . _Citation.Title 'Miniature Protein Ligands for EVH1 Domains: Interplay between Affinity, Specificity, and Cell Motility' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 46 _Citation.Journal_issue 47 _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 13541 _Citation.Page_last 13553 _Citation.Year 2007 _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 Jennifer Holtzman . H. . 15946 3 2 Kamil Woronowicz . . . 15946 3 3 Dasantila Golemi-Kotra . . . 15946 3 4 Alanna Schepartz . . . 15946 3 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 15946 _Assembly.ID 1 _Assembly.Name pGolemi _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 pGolemi 1 $pGolemi A . yes native no no . . . 15946 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_pGolemi _Entity.Sf_category entity _Entity.Sf_framecode pGolemi _Entity.Entry_ID 15946 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name pGolemi _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; PFPPTPPGEEAPVEDLIRFY NDLQQYLNVV ; _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 30 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment 'De Novo Protein' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-26 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 2H3S . "Cis-Azobenzene-Avian Pancreatic Polypeptide Bound To Dpc Micelles" . . . . . 63.33 25 100.00 100.00 2.61e-03 . . . . 15946 1 2 no PDB 2H3T . "Trans-(4-Aminomethyl)phenylazobenzoic Acid-App Bound To Dpc Micelles" . . . . . 63.33 25 100.00 100.00 2.61e-03 . . . . 15946 1 3 no PDB 2H4B . "Cis-4-Aminomethylphenylazobenzoic Acid-Avian Pancreatic Polypeptide" . . . . . 63.33 25 100.00 100.00 2.61e-03 . . . . 15946 1 4 no PDB 2K76 . "Solution Structure Of A Paralog-Specific Mena Binder By Nmr" . . . . . 100.00 30 100.00 100.00 2.69e-11 . . . . 15946 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 . PRO . 15946 1 2 . PHE . 15946 1 3 . PRO . 15946 1 4 . PRO . 15946 1 5 . THR . 15946 1 6 . PRO . 15946 1 7 . PRO . 15946 1 8 . GLY . 15946 1 9 . GLU . 15946 1 10 . GLU . 15946 1 11 . ALA . 15946 1 12 . PRO . 15946 1 13 . VAL . 15946 1 14 . GLU . 15946 1 15 . ASP . 15946 1 16 . LEU . 15946 1 17 . ILE . 15946 1 18 . ARG . 15946 1 19 . PHE . 15946 1 20 . TYR . 15946 1 21 . ASN . 15946 1 22 . ASP . 15946 1 23 . LEU . 15946 1 24 . GLN . 15946 1 25 . GLN . 15946 1 26 . TYR . 15946 1 27 . LEU . 15946 1 28 . ASN . 15946 1 29 . VAL . 15946 1 30 . VAL . 15946 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 . PRO 1 1 15946 1 . PHE 2 2 15946 1 . PRO 3 3 15946 1 . PRO 4 4 15946 1 . THR 5 5 15946 1 . PRO 6 6 15946 1 . PRO 7 7 15946 1 . GLY 8 8 15946 1 . GLU 9 9 15946 1 . GLU 10 10 15946 1 . ALA 11 11 15946 1 . PRO 12 12 15946 1 . VAL 13 13 15946 1 . GLU 14 14 15946 1 . ASP 15 15 15946 1 . LEU 16 16 15946 1 . ILE 17 17 15946 1 . ARG 18 18 15946 1 . PHE 19 19 15946 1 . TYR 20 20 15946 1 . ASN 21 21 15946 1 . ASP 22 22 15946 1 . LEU 23 23 15946 1 . GLN 24 24 15946 1 . GLN 25 25 15946 1 . TYR 26 26 15946 1 . LEU 27 27 15946 1 . ASN 28 28 15946 1 . VAL 29 29 15946 1 . VAL 30 30 15946 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 15946 _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 $pGolemi . . 'no natural source' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 15946 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 15946 _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 $pGolemi . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . 'solid-phase peptide synthesis' . . 15946 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 15946 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '45mM phosphate buffer NA' _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 pGolemi 'natural abundance' . . 1 $pGolemi . . 1 . . mM . . . . 15946 1 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 15946 1 3 D2O 'natural abundance' . . . . . . 10 . . % . . . . 15946 1 4 'phosphate buffer' 'natural abundance' . . . . . . 45 . . mM . . . . 15946 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 15946 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 45 . mM 15946 1 pH 7.0 . pH 15946 1 pressure 1 . atm 15946 1 temperature 298 . K 15946 1 stop_ save_ ############################ # Computer software used # ############################ save_Auremol _Software.Sf_category software _Software.Sf_framecode Auremol _Software.Entry_ID 15946 _Software.ID 1 _Software.Name AUREMOL _Software.Version 2.0 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 15946 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 15946 1 'peak picking' 15946 1 stop_ save_ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 15946 _Software.ID 2 _Software.Name 'X-PLOR NIH' _Software.Version 2.18 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 15946 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 15946 2 'structure solution' 15946 2 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 15946 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'equipped with Cryoprobe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_700 _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode 700 _NMR_spectrometer_list.Entry_ID 15946 _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 . 700 'equipped with Cryoprobe' . . 15946 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 15946 _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 COSY no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15946 1 2 TOCSY no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15946 1 3 NOESY no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15946 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 15946 _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 4.695 internal direct 1.0 . . . . . . . . . 15946 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 15946 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 2 TOCSY . . . 15946 1 3 NOESY . . . 15946 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 PRO HA H 1 4.236 . . 5 . . . . 1 PRO HA . 15946 1 2 . 1 1 1 1 PRO HB2 H 1 1.701 . . 5 . . . . 1 PRO HB2 . 15946 1 3 . 1 1 1 1 PRO HB3 H 1 1.701 . . 2 . . . . 1 PRO HB3 . 15946 1 4 . 1 1 1 1 PRO HD2 H 1 3.398 . . 5 . . . . 1 PRO HD2 . 15946 1 5 . 1 1 1 1 PRO HD3 H 1 3.398 . . 2 . . . . 1 PRO HD3 . 15946 1 6 . 1 1 1 1 PRO HG2 H 1 1.736 . . 5 . . . . 1 PRO HG2 . 15946 1 7 . 1 1 1 1 PRO HG3 H 1 1.736 . . 2 . . . . 1 PRO HG3 . 15946 1 8 . 1 1 2 2 PHE H H 1 8.049 . . 1 . . . . 2 PHE H . 15946 1 9 . 1 1 2 2 PHE HA H 1 4.745 . . 1 . . . . 2 PHE HA . 15946 1 10 . 1 1 2 2 PHE HB2 H 1 2.962 . . 1 . . . . 2 PHE HB2 . 15946 1 11 . 1 1 2 2 PHE HB3 H 1 2.689 . . 1 . . . . 2 PHE HB3 . 15946 1 12 . 1 1 2 2 PHE HD1 H 1 7.111 . . 3 . . . . 2 PHE HD1 . 15946 1 13 . 1 1 2 2 PHE HD2 H 1 7.111 . . 3 . . . . 2 PHE HD2 . 15946 1 14 . 1 1 2 2 PHE HE1 H 1 7.104 . . 3 . . . . 2 PHE HE1 . 15946 1 15 . 1 1 2 2 PHE HE2 H 1 7.104 . . 3 . . . . 2 PHE HE2 . 15946 1 16 . 1 1 3 3 PRO HD2 H 1 3.507 . . 2 . . . . 3 PRO HD2 . 15946 1 17 . 1 1 3 3 PRO HD3 H 1 3.377 . . 2 . . . . 3 PRO HD3 . 15946 1 18 . 1 1 4 4 PRO HA H 1 4.386 . . 1 . . . . 4 PRO HA . 15946 1 19 . 1 1 4 4 PRO HB2 H 1 2.182 . . 2 . . . . 4 PRO HB2 . 15946 1 20 . 1 1 4 4 PRO HB3 H 1 2.182 . . 2 . . . . 4 PRO HB3 . 15946 1 21 . 1 1 4 4 PRO HG2 H 1 1.908 . . 2 . . . . 4 PRO HG2 . 15946 1 22 . 1 1 4 4 PRO HG3 H 1 1.908 . . 2 . . . . 4 PRO HG3 . 15946 1 23 . 1 1 5 5 THR H H 1 8.402 . . 1 . . . . 5 THR H . 15946 1 24 . 1 1 5 5 THR HA H 1 4.339 . . 1 . . . . 5 THR HA . 15946 1 25 . 1 1 5 5 THR HB H 1 3.807 . . 1 . . . . 5 THR HB . 15946 1 26 . 1 1 5 5 THR HG21 H 1 1.072 . . 1 . . . . 5 THR HG1 . 15946 1 27 . 1 1 5 5 THR HG22 H 1 1.072 . . 1 . . . . 5 THR HG1 . 15946 1 28 . 1 1 5 5 THR HG23 H 1 1.072 . . 1 . . . . 5 THR HG1 . 15946 1 29 . 1 1 6 6 PRO HA H 1 3.810 . . 1 . . . . 6 PRO HA . 15946 1 30 . 1 1 6 6 PRO HB2 H 1 1.564 . . 2 . . . . 6 PRO HB2 . 15946 1 31 . 1 1 6 6 PRO HB3 H 1 1.564 . . 2 . . . . 6 PRO HB3 . 15946 1 32 . 1 1 6 6 PRO HD2 H 1 3.807 . . 2 . . . . 6 PRO HD2 . 15946 1 33 . 1 1 6 6 PRO HD3 H 1 3.807 . . 2 . . . . 6 PRO HD3 . 15946 1 34 . 1 1 6 6 PRO HG2 H 1 1.783 . . 2 . . . . 6 PRO HG2 . 15946 1 35 . 1 1 6 6 PRO HG3 H 1 1.674 . . 2 . . . . 6 PRO HG3 . 15946 1 36 . 1 1 7 7 PRO HA H 1 4.236 . . 5 . . . . 7 PRO HA . 15946 1 37 . 1 1 7 7 PRO HB2 H 1 1.701 . . 5 . . . . 7 PRO HB2 . 15946 1 38 . 1 1 7 7 PRO HB3 H 1 1.701 . . 2 . . . . 7 PRO HB3 . 15946 1 39 . 1 1 7 7 PRO HD2 H 1 3.398 . . 5 . . . . 7 PRO HD2 . 15946 1 40 . 1 1 7 7 PRO HD3 H 1 3.398 . . 2 . . . . 7 PRO HD3 . 15946 1 41 . 1 1 7 7 PRO HG2 H 1 1.736 . . 5 . . . . 7 PRO HG2 . 15946 1 42 . 1 1 7 7 PRO HG3 H 1 1.736 . . 2 . . . . 7 PRO HG3 . 15946 1 43 . 1 1 8 8 GLY H H 1 8.174 . . 1 . . . . 8 GLY H . 15946 1 44 . 1 1 8 8 GLY HA2 H 1 3.849 . . 2 . . . . 8 GLY HA2 . 15946 1 45 . 1 1 8 8 GLY HA3 H 1 3.771 . . 2 . . . . 8 GLY HA3 . 15946 1 46 . 1 1 9 9 GLU H H 1 8.338 . . 1 . . . . 9 GLU H . 15946 1 47 . 1 1 9 9 GLU HA H 1 3.877 . . 1 . . . . 9 GLU HA . 15946 1 48 . 1 1 9 9 GLU HB2 H 1 2.111 . . 2 . . . . 9 GLU HB2 . 15946 1 49 . 1 1 9 9 GLU HB3 H 1 2.111 . . 2 . . . . 9 GLU HB3 . 15946 1 50 . 1 1 9 9 GLU HG2 H 1 1.814 . . 2 . . . . 9 GLU HG2 . 15946 1 51 . 1 1 9 9 GLU HG3 H 1 1.814 . . 2 . . . . 9 GLU HG3 . 15946 1 52 . 1 1 10 10 GLU H H 1 8.643 . . 1 . . . . 10 GLU H . 15946 1 53 . 1 1 10 10 GLU HA H 1 4.129 . . 1 . . . . 10 GLU HA . 15946 1 54 . 1 1 10 10 GLU HB2 H 1 2.012 . . 2 . . . . 10 GLU HB2 . 15946 1 55 . 1 1 10 10 GLU HB3 H 1 1.763 . . 2 . . . . 10 GLU HB3 . 15946 1 56 . 1 1 11 11 ALA H H 1 7.382 . . 1 . . . . 11 ALA H . 15946 1 57 . 1 1 11 11 ALA HA H 1 4.293 . . 1 . . . . 11 ALA HA . 15946 1 58 . 1 1 11 11 ALA HB1 H 1 1.243 . . 1 . . . . 11 ALA MB . 15946 1 59 . 1 1 11 11 ALA HB2 H 1 1.243 . . 1 . . . . 11 ALA MB . 15946 1 60 . 1 1 11 11 ALA HB3 H 1 1.243 . . 1 . . . . 11 ALA MB . 15946 1 61 . 1 1 12 12 PRO HA H 1 4.447 . . 1 . . . . 12 PRO HA . 15946 1 62 . 1 1 12 12 PRO HB2 H 1 2.254 . . 2 . . . . 12 PRO HB2 . 15946 1 63 . 1 1 12 12 PRO HB3 H 1 1.986 . . 2 . . . . 12 PRO HB3 . 15946 1 64 . 1 1 12 12 PRO HD2 H 1 3.670 . . 2 . . . . 12 PRO HD2 . 15946 1 65 . 1 1 12 12 PRO HD3 H 1 3.670 . . 2 . . . . 12 PRO HD3 . 15946 1 66 . 1 1 12 12 PRO HG2 H 1 1.806 . . 2 . . . . 12 PRO HG2 . 15946 1 67 . 1 1 12 12 PRO HG3 H 1 1.806 . . 2 . . . . 12 PRO HG3 . 15946 1 68 . 1 1 13 13 VAL H H 1 8.549 . . 1 . . . . 13 VAL H . 15946 1 69 . 1 1 13 13 VAL HA H 1 3.674 . . 1 . . . . 13 VAL HA . 15946 1 70 . 1 1 13 13 VAL HB H 1 1.986 . . 1 . . . . 13 VAL HB . 15946 1 71 . 1 1 13 13 VAL HG11 H 1 0.923 . . 2 . . . . 13 VAL MG1 . 15946 1 72 . 1 1 13 13 VAL HG12 H 1 0.923 . . 2 . . . . 13 VAL MG1 . 15946 1 73 . 1 1 13 13 VAL HG13 H 1 0.923 . . 2 . . . . 13 VAL MG1 . 15946 1 74 . 1 1 13 13 VAL HG21 H 1 0.829 . . 2 . . . . 13 VAL MG2 . 15946 1 75 . 1 1 13 13 VAL HG22 H 1 0.829 . . 2 . . . . 13 VAL MG2 . 15946 1 76 . 1 1 13 13 VAL HG23 H 1 0.829 . . 2 . . . . 13 VAL MG2 . 15946 1 77 . 1 1 14 14 GLU H H 1 9.063 . . 1 . . . . 14 GLU H . 15946 1 78 . 1 1 14 14 GLU HA H 1 3.896 . . 1 . . . . 14 GLU HA . 15946 1 79 . 1 1 14 14 GLU HB2 H 1 1.986 . . 2 . . . . 14 GLU HB2 . 15946 1 80 . 1 1 14 14 GLU HB3 H 1 1.880 . . 2 . . . . 14 GLU HB3 . 15946 1 81 . 1 1 14 14 GLU HG2 H 1 2.293 . . 2 . . . . 14 GLU HG2 . 15946 1 82 . 1 1 14 14 GLU HG3 H 1 2.158 . . 2 . . . . 14 GLU HG3 . 15946 1 83 . 1 1 15 15 ASP H H 1 7.588 . . 1 . . . . 15 ASP H . 15946 1 84 . 1 1 15 15 ASP HA H 1 4.439 . . 1 . . . . 15 ASP HA . 15946 1 85 . 1 1 15 15 ASP HB2 H 1 2.689 . . 2 . . . . 15 ASP HB2 . 15946 1 86 . 1 1 15 15 ASP HB3 H 1 2.409 . . 2 . . . . 15 ASP HB3 . 15946 1 87 . 1 1 16 16 LEU H H 1 7.593 . . 1 . . . . 16 LEU H . 15946 1 88 . 1 1 16 16 LEU HA H 1 4.033 . . 1 . . . . 16 LEU HA . 15946 1 89 . 1 1 16 16 LEU HB2 H 1 1.553 . . 2 . . . . 16 LEU HB2 . 15946 1 90 . 1 1 16 16 LEU HB3 H 1 1.547 . . 2 . . . . 16 LEU HB3 . 15946 1 91 . 1 1 16 16 LEU HD11 H 1 0.752 . . 1 . . . . 16 LEU MD1 . 15946 1 92 . 1 1 16 16 LEU HD12 H 1 0.752 . . 1 . . . . 16 LEU MD1 . 15946 1 93 . 1 1 16 16 LEU HD13 H 1 0.752 . . 1 . . . . 16 LEU MD1 . 15946 1 94 . 1 1 16 16 LEU HD21 H 1 0.752 . . 1 . . . . 16 LEU MD2 . 15946 1 95 . 1 1 16 16 LEU HD22 H 1 0.752 . . 1 . . . . 16 LEU MD2 . 15946 1 96 . 1 1 16 16 LEU HD23 H 1 0.752 . . 1 . . . . 16 LEU MD2 . 15946 1 97 . 1 1 16 16 LEU HG H 1 0.752 . . 1 . . . . 16 LEU HG . 15946 1 98 . 1 1 17 17 ILE H H 1 8.252 . . 1 . . . . 17 ILE H . 15946 1 99 . 1 1 17 17 ILE HA H 1 3.592 . . 1 . . . . 17 ILE HA . 15946 1 100 . 1 1 17 17 ILE HB H 1 1.724 . . 1 . . . . 17 ILE HB . 15946 1 101 . 1 1 17 17 ILE HD11 H 1 0.705 . . 1 . . . . 17 ILE MD . 15946 1 102 . 1 1 17 17 ILE HD12 H 1 0.705 . . 1 . . . . 17 ILE MD . 15946 1 103 . 1 1 17 17 ILE HD13 H 1 0.705 . . 1 . . . . 17 ILE MD . 15946 1 104 . 1 1 17 17 ILE HG12 H 1 1.579 . . 2 . . . . 17 ILE HG12 . 15946 1 105 . 1 1 17 17 ILE HG13 H 1 0.963 . . 2 . . . . 17 ILE HG13 . 15946 1 106 . 1 1 17 17 ILE HG21 H 1 0.814 . . 1 . . . . 17 ILE MG . 15946 1 107 . 1 1 17 17 ILE HG22 H 1 0.814 . . 1 . . . . 17 ILE MG . 15946 1 108 . 1 1 17 17 ILE HG23 H 1 0.814 . . 1 . . . . 17 ILE MG . 15946 1 109 . 1 1 18 18 ARG H H 1 7.499 . . 1 . . . . 18 ARG H . 15946 1 110 . 1 1 18 18 ARG HA H 1 4.002 . . 1 . . . . 18 ARG HA . 15946 1 111 . 1 1 18 18 ARG HB2 H 1 1.838 . . 2 . . . . 18 ARG HB2 . 15946 1 112 . 1 1 18 18 ARG HB3 H 1 1.838 . . 2 . . . . 18 ARG HB3 . 15946 1 113 . 1 1 18 18 ARG HD2 H 1 3.149 . . 2 . . . . 18 ARG HD2 . 15946 1 114 . 1 1 18 18 ARG HD3 H 1 3.149 . . 2 . . . . 18 ARG HD3 . 15946 1 115 . 1 1 18 18 ARG HE H 1 6.853 . . 1 . . . . 18 ARG HE . 15946 1 116 . 1 1 18 18 ARG HG2 H 1 1.572 . . 2 . . . . 18 ARG HG2 . 15946 1 117 . 1 1 18 18 ARG HG3 H 1 1.721 . . 2 . . . . 18 ARG HG3 . 15946 1 118 . 1 1 19 19 PHE H H 1 7.849 . . 1 . . . . 19 PHE H . 15946 1 119 . 1 1 19 19 PHE HA H 1 4.330 . . 1 . . . . 19 PHE HA . 15946 1 120 . 1 1 19 19 PHE HB2 H 1 3.041 . . 2 . . . . 19 PHE HB2 . 15946 1 121 . 1 1 19 19 PHE HB3 H 1 3.166 . . 2 . . . . 19 PHE HB3 . 15946 1 122 . 1 1 19 19 PHE HD1 H 1 6.979 . . 1 . . . . 19 PHE HD1 . 15946 1 123 . 1 1 19 19 PHE HD2 H 1 6.979 . . 3 . . . . 19 PHE HD2 . 15946 1 124 . 1 1 19 19 PHE HE1 H 1 6.979 . . 1 . . . . 19 PHE HE1 . 15946 1 125 . 1 1 19 19 PHE HE2 H 1 6.979 . . 3 . . . . 19 PHE HE2 . 15946 1 126 . 1 1 20 20 TYR H H 1 8.496 . . 1 . . . . 20 TYR H . 15946 1 127 . 1 1 20 20 TYR HA H 1 3.744 . . 1 . . . . 20 TYR HA . 15946 1 128 . 1 1 20 20 TYR HB2 H 1 2.876 . . 2 . . . . 20 TYR HB2 . 15946 1 129 . 1 1 20 20 TYR HB3 H 1 3.117 . . 2 . . . . 20 TYR HB3 . 15946 1 130 . 1 1 20 20 TYR HD1 H 1 6.807 . . 3 . . . . 20 TYR HD1 . 15946 1 131 . 1 1 20 20 TYR HD2 H 1 6.807 . . 3 . . . . 20 TYR HD2 . 15946 1 132 . 1 1 20 20 TYR HE1 H 1 6.471 . . 3 . . . . 20 TYR HE1 . 15946 1 133 . 1 1 20 20 TYR HE2 H 1 6.471 . . 3 . . . . 20 TYR HE2 . 15946 1 134 . 1 1 21 21 ASN H H 1 8.174 . . 1 . . . . 21 ASN H . 15946 1 135 . 1 1 21 21 ASN HA H 1 4.231 . . 1 . . . . 21 ASN HA . 15946 1 136 . 1 1 21 21 ASN HB2 H 1 2.822 . . 2 . . . . 21 ASN HB2 . 15946 1 137 . 1 1 21 21 ASN HB3 H 1 2.697 . . 2 . . . . 21 ASN HB3 . 15946 1 138 . 1 1 21 21 ASN HD21 H 1 6.455 . . 2 . . . . 21 ASN HD21 . 15946 1 139 . 1 1 22 22 ASP H H 1 8.464 . . 1 . . . . 22 ASP H . 15946 1 140 . 1 1 22 22 ASP HA H 1 4.268 . . 1 . . . . 22 ASP HA . 15946 1 141 . 1 1 22 22 ASP HB2 H 1 2.353 . . 2 . . . . 22 ASP HB2 . 15946 1 142 . 1 1 22 22 ASP HB3 H 1 2.353 . . 2 . . . . 22 ASP HB3 . 15946 1 143 . 1 1 23 23 LEU H H 1 8.838 . . 1 . . . . 23 LEU H . 15946 1 144 . 1 1 23 23 LEU HA H 1 3.744 . . 1 . . . . 23 LEU HA . 15946 1 145 . 1 1 23 23 LEU HB2 H 1 1.478 . . 2 . . . . 23 LEU HB2 . 15946 1 146 . 1 1 23 23 LEU HB3 H 1 1.329 . . 1 . . . . 23 LEU HB3 . 15946 1 147 . 1 1 23 23 LEU HD11 H 1 0.814 . . 2 . . . . 23 LEU MD1 . 15946 1 148 . 1 1 23 23 LEU HD12 H 1 0.814 . . 2 . . . . 23 LEU MD1 . 15946 1 149 . 1 1 23 23 LEU HD13 H 1 0.814 . . 2 . . . . 23 LEU MD1 . 15946 1 150 . 1 1 23 23 LEU HD21 H 1 0.713 . . 2 . . . . 23 LEU MD2 . 15946 1 151 . 1 1 23 23 LEU HD22 H 1 0.713 . . 2 . . . . 23 LEU MD2 . 15946 1 152 . 1 1 23 23 LEU HD23 H 1 0.713 . . 2 . . . . 23 LEU MD2 . 15946 1 153 . 1 1 23 23 LEU HG H 1 1.329 . . 1 . . . . 23 LEU HG . 15946 1 154 . 1 1 24 24 GLN H H 1 8.114 . . 1 . . . . 24 GLN H . 15946 1 155 . 1 1 24 24 GLN HA H 1 3.478 . . 1 . . . . 24 GLN HA . 15946 1 156 . 1 1 24 24 GLN HB2 H 1 2.009 . . 2 . . . . 24 GLN HB2 . 15946 1 157 . 1 1 24 24 GLN HB3 H 1 1.924 . . 2 . . . . 24 GLN HB3 . 15946 1 158 . 1 1 24 24 GLN HG2 H 1 2.135 . . 2 . . . . 24 GLN HG2 . 15946 1 159 . 1 1 24 24 GLN HG3 H 1 2.127 . . 2 . . . . 24 GLN HG3 . 15946 1 160 . 1 1 25 25 GLN H H 1 7.534 . . 1 . . . . 25 GLN H . 15946 1 161 . 1 1 25 25 GLN HA H 1 3.904 . . 1 . . . . 25 GLN HA . 15946 1 162 . 1 1 25 25 GLN HB2 H 1 1.981 . . 2 . . . . 25 GLN HB2 . 15946 1 163 . 1 1 25 25 GLN HB3 H 1 1.994 . . 2 . . . . 25 GLN HB3 . 15946 1 164 . 1 1 25 25 GLN HG2 H 1 2.293 . . 2 . . . . 25 GLN HG2 . 15946 1 165 . 1 1 25 25 GLN HG3 H 1 2.283 . . 2 . . . . 25 GLN HG3 . 15946 1 166 . 1 1 26 26 TYR H H 1 7.784 . . 1 . . . . 26 TYR H . 15946 1 167 . 1 1 26 26 TYR HA H 1 4.049 . . 1 . . . . 26 TYR HA . 15946 1 168 . 1 1 26 26 TYR HB2 H 1 2.955 . . 2 . . . . 26 TYR HB2 . 15946 1 169 . 1 1 26 26 TYR HB3 H 1 2.923 . . 2 . . . . 26 TYR HB3 . 15946 1 170 . 1 1 26 26 TYR HD1 H 1 6.768 . . 3 . . . . 26 TYR HD1 . 15946 1 171 . 1 1 26 26 TYR HD2 H 1 6.760 . . 3 . . . . 26 TYR HD2 . 15946 1 172 . 1 1 26 26 TYR HE1 H 1 6.424 . . 3 . . . . 26 TYR HE1 . 15946 1 173 . 1 1 26 26 TYR HE2 H 1 6.424 . . 3 . . . . 26 TYR HE2 . 15946 1 174 . 1 1 27 27 LEU H H 1 8.363 . . 1 . . . . 27 LEU H . 15946 1 175 . 1 1 27 27 LEU HA H 1 3.643 . . 1 . . . . 27 LEU HA . 15946 1 176 . 1 1 27 27 LEU HB2 H 1 1.643 . . 2 . . . . 27 LEU HB2 . 15946 1 177 . 1 1 27 27 LEU HB3 H 1 1.494 . . 2 . . . . 27 LEU HB3 . 15946 1 178 . 1 1 27 27 LEU HD11 H 1 0.666 . . 2 . . . . 27 LEU MD1 . 15946 1 179 . 1 1 27 27 LEU HD12 H 1 0.666 . . 2 . . . . 27 LEU MD1 . 15946 1 180 . 1 1 27 27 LEU HD13 H 1 0.666 . . 2 . . . . 27 LEU MD1 . 15946 1 181 . 1 1 27 27 LEU HD21 H 1 0.478 . . 2 . . . . 27 LEU MD2 . 15946 1 182 . 1 1 27 27 LEU HD22 H 1 0.478 . . 2 . . . . 27 LEU MD2 . 15946 1 183 . 1 1 27 27 LEU HD23 H 1 0.478 . . 2 . . . . 27 LEU MD2 . 15946 1 184 . 1 1 27 27 LEU HG H 1 1.119 . . 1 . . . . 27 LEU HG . 15946 1 185 . 1 1 28 28 ASN H H 1 7.698 . . 1 . . . . 28 ASN H . 15946 1 186 . 1 1 28 28 ASN HA H 1 4.285 . . 1 . . . . 28 ASN HA . 15946 1 187 . 1 1 28 28 ASN HB2 H 1 2.666 . . 2 . . . . 28 ASN HB2 . 15946 1 188 . 1 1 28 28 ASN HB3 H 1 2.662 . . 2 . . . . 28 ASN HB3 . 15946 1 189 . 1 1 29 29 VAL H H 1 7.471 . . 1 . . . . 29 VAL H . 15946 1 190 . 1 1 29 29 VAL HA H 1 3.771 . . 1 . . . . 29 VAL HA . 15946 1 191 . 1 1 29 29 VAL HB H 1 1.935 . . 1 . . . . 29 VAL HB . 15946 1 192 . 1 1 29 29 VAL HG11 H 1 0.806 . . 2 . . . . 29 VAL MG1 . 15946 1 193 . 1 1 29 29 VAL HG12 H 1 0.806 . . 2 . . . . 29 VAL MG1 . 15946 1 194 . 1 1 29 29 VAL HG13 H 1 0.806 . . 2 . . . . 29 VAL MG1 . 15946 1 195 . 1 1 29 29 VAL HG21 H 1 0.679 . . 2 . . . . 29 VAL MG2 . 15946 1 196 . 1 1 29 29 VAL HG22 H 1 0.679 . . 2 . . . . 29 VAL MG2 . 15946 1 197 . 1 1 29 29 VAL HG23 H 1 0.679 . . 2 . . . . 29 VAL MG2 . 15946 1 198 . 1 1 30 30 VAL H H 1 7.588 . . 1 . . . . 30 VAL H . 15946 1 199 . 1 1 30 30 VAL HA H 1 3.756 . . 1 . . . . 30 VAL HA . 15946 1 200 . 1 1 30 30 VAL HB H 1 1.722 . . 1 . . . . 30 VAL HB . 15946 1 201 . 1 1 30 30 VAL HG11 H 1 0.533 . . 2 . . . . 30 VAL MG1 . 15946 1 202 . 1 1 30 30 VAL HG12 H 1 0.533 . . 2 . . . . 30 VAL MG1 . 15946 1 203 . 1 1 30 30 VAL HG13 H 1 0.533 . . 2 . . . . 30 VAL MG1 . 15946 1 204 . 1 1 30 30 VAL HG21 H 1 0.494 . . 2 . . . . 30 VAL MG2 . 15946 1 205 . 1 1 30 30 VAL HG22 H 1 0.494 . . 2 . . . . 30 VAL MG2 . 15946 1 206 . 1 1 30 30 VAL HG23 H 1 0.494 . . 2 . . . . 30 VAL MG2 . 15946 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 1 15946 1 1 36 15946 1 2 2 15946 1 2 37 15946 1 3 4 15946 1 3 39 15946 1 4 6 15946 1 4 41 15946 1 stop_ save_