data_5840 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5840 _Entry.Title ; Chemical Shifts assignments for Frenatin 3 in both Triflouroethanol/water and water ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2003-06-22 _Entry.Accession_date 2003-06-23 _Entry.Last_release_date 2003-12-18 _Entry.Original_release_date 2003-12-18 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details ; Contains a summary of the chemical shifts of the peptide frenatin 3 in both Trifluoroethanol/water (1:1 vol) and water ; _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 John Bowie . H. . 5840 2 Lyndon Llewellyn . E. . 5840 3 Jason Doyle . . . 5840 4 Kate Wegener . L. . 5840 5 John Carver . A. . 5840 6 Craig Brinkworth . S. . 5840 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 5840 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 321 5840 '13C chemical shifts' 44 5840 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 . . 2003-12-18 2003-06-22 original author . 5840 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5840 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 14579314 _Citation.Full_citation . _Citation.Title ; The solution structure of frenatin 3, a neuronal nitric oxide synthase inhibitor from the giant tree frog, Litoria infrafrenata ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biopolymers _Citation.Journal_name_full . _Citation.Journal_volume 70 _Citation.Journal_issue 3 _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 424 _Citation.Page_last 434 _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 Craig Brinkworth . S. . 5840 1 2 John Carver . A. . 5840 1 3 Kate Wegener . L. . 5840 1 4 Jason Doyle . . . 5840 1 5 Lyndon Llewellyn . E. . 5840 1 6 John Bowie . H. . 5840 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'amphibian peptides' 5840 1 'nNOS inhibition' 5840 1 'NMR spectroscopy' 5840 1 'solution structure' 5840 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_Frenatin_3 _Assembly.Sf_category assembly _Assembly.Sf_framecode system_Frenatin_3 _Assembly.Entry_ID 5840 _Assembly.ID 1 _Assembly.Name 'Frenatin 3' _Assembly.BMRB_code . _Assembly.Number_of_components . _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 'not present' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 5840 1 stop_ 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 'Frenatin 3' 1 $Frenatin_3 . . . native . . . . . 5840 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'Frenatin 3' system 5840 1 'Frenatin 3' abbreviation 5840 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'nNOS inhibitor' 5840 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Frenatin_3 _Entity.Sf_category entity _Entity.Sf_framecode Frenatin_3 _Entity.Entry_ID 5840 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Frenatin 3' _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 ; GLMSVLGHAVGNVLGGLFKP KS ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 22 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2179 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-28 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 EMBL CAI77673 . "frenatin 3 precursor [Litoria infrafrenata]" . . . . . 100.00 68 100.00 100.00 2.64e-05 . . . . 5840 1 2 no PRF 2208400C . frenatin:ISOTYPE=3 . . . . . 100.00 22 100.00 100.00 1.19e-04 . . . . 5840 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'Frenatin 3' common 5840 1 'Frenatin 3' abbreviation 5840 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 . 5840 1 2 . LEU . 5840 1 3 . MET . 5840 1 4 . SER . 5840 1 5 . VAL . 5840 1 6 . LEU . 5840 1 7 . GLY . 5840 1 8 . HIS . 5840 1 9 . ALA . 5840 1 10 . VAL . 5840 1 11 . GLY . 5840 1 12 . ASN . 5840 1 13 . VAL . 5840 1 14 . LEU . 5840 1 15 . GLY . 5840 1 16 . GLY . 5840 1 17 . LEU . 5840 1 18 . PHE . 5840 1 19 . LYS . 5840 1 20 . PRO . 5840 1 21 . LYS . 5840 1 22 . SER . 5840 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 5840 1 . LEU 2 2 5840 1 . MET 3 3 5840 1 . SER 4 4 5840 1 . VAL 5 5 5840 1 . LEU 6 6 5840 1 . GLY 7 7 5840 1 . HIS 8 8 5840 1 . ALA 9 9 5840 1 . VAL 10 10 5840 1 . GLY 11 11 5840 1 . ASN 12 12 5840 1 . VAL 13 13 5840 1 . LEU 14 14 5840 1 . GLY 15 15 5840 1 . GLY 16 16 5840 1 . LEU 17 17 5840 1 . PHE 18 18 5840 1 . LYS 19 19 5840 1 . PRO 20 20 5840 1 . LYS 21 21 5840 1 . SER 22 22 5840 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 5840 _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 $Frenatin_3 . 61195 . . 'Litoria Infrafrenata' 'Giant Tree Frog' . . Eukaryota Metazoa Litoria Infrafrenata . . . . . . . . . . . . . dermal . . . . . . . 5840 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 5840 _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 $Frenatin_3 . vendor . . . . . . . . . . . . . . . . . . . . . . . . 'Minotopes, Clayton Victoria, Australia' . 'Synthetic peptide synthesised using standard methods' . . 5840 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_Frenatin_3_in_TFE-water _Sample.Sf_category sample _Sample.Sf_framecode Frenatin_3_in_TFE-water _Sample.Entry_ID 5840 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; NMR sample made up in 350 microliters of both water and deuterated Trifluorethanol, with a pH of 3.51 ; _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 'Frenatin 3' . . . 1 $Frenatin_3 . . 4.1 . . mM . . . . 5840 1 2 H2O . . . . . . . 50 . . % . . . . 5840 1 3 'Deuterated Trifluorethanol' . . . . . . . 50 . . % . . . . 5840 1 stop_ save_ save_Frenatin_3_in_water _Sample.Sf_category sample _Sample.Sf_framecode Frenatin_3_in_water _Sample.Entry_ID 5840 _Sample.ID 2 _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 'Frenatin 3' . . . 1 $Frenatin_3 . . 4.1 . . mM . . . . 5840 2 2 H2O . . . . . . . 100 . . % . . . . 5840 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_1 _Sample_condition_list.Entry_ID 5840 _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 3.51 0.1 n/a 5840 1 temperature 298 0.3 K 5840 1 stop_ save_ save_sample_cond_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_2 _Sample_condition_list.Entry_ID 5840 _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 3.05 0.1 n/a 5840 2 temperature 298 0.3 K 5840 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 5840 _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_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5840 _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 NMR_spectrometer Varian INOVA . 600 . . . 5840 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 5840 _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 NOESY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5840 1 2 QF-COSY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5840 1 3 TOCSY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5840 1 4 1D . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5840 1 stop_ save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 5840 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name NOESY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 5840 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name QF-COSY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 5840 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name TOCSY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4 _NMR_spec_expt.Entry_ID 5840 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name 1D _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . 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 5840 _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 trifluroethanol 'methyl protons' . . . . ppm 3.918 internal direct . internal spherical perpendicular . . . . . . 5840 1 C 13 trifluroethanol 'methyl carbon' . . . . ppm 60.975 internal direct . internal spherical perpendicular . . . . . . 5840 1 stop_ save_ save_chemical_shift_reference_2 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_2 _Chem_shift_reference.Entry_ID 5840 _Chem_shift_reference.ID 2 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . . . . . 5840 2 C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . . . . . . . 5840 2 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_Frenatin_3_in_TFE-water_cs _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode Frenatin_3_in_TFE-water_cs _Assigned_chem_shift_list.Entry_ID 5840 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $Frenatin_3_in_TFE-water . 5840 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 4.05 0.03 . 1 . . . . . . . . 5840 1 2 . 1 1 1 1 GLY HA3 H 1 3.93 0.03 . 1 . . . . . . . . 5840 1 3 . 1 1 1 1 GLY C C 13 169.8 0.5 . 1 . . . . . . . . 5840 1 4 . 1 1 1 1 GLY CA C 13 42.1 0.5 . 1 . . . . . . . . 5840 1 5 . 1 1 2 2 LEU H H 1 8.69 0.03 . 1 . . . . . . . . 5840 1 6 . 1 1 2 2 LEU HA H 1 4.24 0.03 . 1 . . . . . . . . 5840 1 7 . 1 1 2 2 LEU HB2 H 1 1.74 0.03 . 4 . . . . . . . . 5840 1 8 . 1 1 2 2 LEU HB3 H 1 1.74 0.03 . 4 . . . . . . . . 5840 1 9 . 1 1 2 2 LEU HG H 1 1.74 0.03 . 4 . . . . . . . . 5840 1 10 . 1 1 2 2 LEU HD11 H 1 1.01 0.03 . 1 . . . . . . . . 5840 1 11 . 1 1 2 2 LEU HD12 H 1 1.01 0.03 . 1 . . . . . . . . 5840 1 12 . 1 1 2 2 LEU HD13 H 1 1.01 0.03 . 1 . . . . . . . . 5840 1 13 . 1 1 2 2 LEU HD21 H 1 0.98 0.03 . 1 . . . . . . . . 5840 1 14 . 1 1 2 2 LEU HD22 H 1 0.98 0.03 . 1 . . . . . . . . 5840 1 15 . 1 1 2 2 LEU HD23 H 1 0.98 0.03 . 1 . . . . . . . . 5840 1 16 . 1 1 2 2 LEU C C 13 176.7 0.5 . 1 . . . . . . . . 5840 1 17 . 1 1 2 2 LEU CA C 13 56.5 0.5 . 1 . . . . . . . . 5840 1 18 . 1 1 3 3 MET H H 1 8.54 0.03 . 1 . . . . . . . . 5840 1 19 . 1 1 3 3 MET HA H 1 4.42 0.03 . 1 . . . . . . . . 5840 1 20 . 1 1 3 3 MET HB2 H 1 2.16 0.03 . 1 . . . . . . . . 5840 1 21 . 1 1 3 3 MET HB3 H 1 2.16 0.03 . 1 . . . . . . . . 5840 1 22 . 1 1 3 3 MET HG2 H 1 2.73 0.03 . 1 . . . . . . . . 5840 1 23 . 1 1 3 3 MET HG3 H 1 2.64 0.03 . 1 . . . . . . . . 5840 1 24 . 1 1 3 3 MET HE1 H 1 2.12 0.03 . 1 . . . . . . . . 5840 1 25 . 1 1 3 3 MET HE2 H 1 2.12 0.03 . 1 . . . . . . . . 5840 1 26 . 1 1 3 3 MET HE3 H 1 2.12 0.03 . 1 . . . . . . . . 5840 1 27 . 1 1 3 3 MET C C 13 176.9 0.5 . 1 . . . . . . . . 5840 1 28 . 1 1 3 3 MET CA C 13 58.0 0.5 . 1 . . . . . . . . 5840 1 29 . 1 1 4 4 SER H H 1 7.96 0.03 . 1 . . . . . . . . 5840 1 30 . 1 1 4 4 SER HA H 1 4.43 0.03 . 1 . . . . . . . . 5840 1 31 . 1 1 4 4 SER HB2 H 1 4.08 0.03 . 1 . . . . . . . . 5840 1 32 . 1 1 4 4 SER HB3 H 1 4.08 0.03 . 1 . . . . . . . . 5840 1 33 . 1 1 4 4 SER C C 13 175.1 0.5 . 1 . . . . . . . . 5840 1 34 . 1 1 4 4 SER CA C 13 56.8 0.5 . 1 . . . . . . . . 5840 1 35 . 1 1 5 5 VAL H H 1 7.73 0.03 . 1 . . . . . . . . 5840 1 36 . 1 1 5 5 VAL HA H 1 3.91 0.03 . 1 . . . . . . . . 5840 1 37 . 1 1 5 5 VAL HB H 1 2.33 0.03 . 1 . . . . . . . . 5840 1 38 . 1 1 5 5 VAL HG11 H 1 1.13 0.03 . 1 . . . . . . . . 5840 1 39 . 1 1 5 5 VAL HG12 H 1 1.13 0.03 . 1 . . . . . . . . 5840 1 40 . 1 1 5 5 VAL HG13 H 1 1.13 0.03 . 1 . . . . . . . . 5840 1 41 . 1 1 5 5 VAL HG21 H 1 1.04 0.03 . 1 . . . . . . . . 5840 1 42 . 1 1 5 5 VAL HG22 H 1 1.04 0.03 . 1 . . . . . . . . 5840 1 43 . 1 1 5 5 VAL HG23 H 1 1.04 0.03 . 1 . . . . . . . . 5840 1 44 . 1 1 5 5 VAL C C 13 176.9 0.5 . 1 . . . . . . . . 5840 1 45 . 1 1 5 5 VAL CA C 13 63.6 0.5 . 1 . . . . . . . . 5840 1 46 . 1 1 6 6 LEU H H 1 8.30 0.03 . 1 . . . . . . . . 5840 1 47 . 1 1 6 6 LEU HA H 1 4.24 0.03 . 1 . . . . . . . . 5840 1 48 . 1 1 6 6 LEU HB2 H 1 1.82 0.03 . 1 . . . . . . . . 5840 1 49 . 1 1 6 6 LEU HB3 H 1 1.82 0.03 . 1 . . . . . . . . 5840 1 50 . 1 1 6 6 LEU HG H 1 1.70 0.03 . 1 . . . . . . . . 5840 1 51 . 1 1 6 6 LEU HD11 H 1 0.97 0.03 . 1 . . . . . . . . 5840 1 52 . 1 1 6 6 LEU HD12 H 1 0.97 0.03 . 1 . . . . . . . . 5840 1 53 . 1 1 6 6 LEU HD13 H 1 0.97 0.03 . 1 . . . . . . . . 5840 1 54 . 1 1 6 6 LEU HD21 H 1 0.94 0.03 . 1 . . . . . . . . 5840 1 55 . 1 1 6 6 LEU HD22 H 1 0.94 0.03 . 1 . . . . . . . . 5840 1 56 . 1 1 6 6 LEU HD23 H 1 0.94 0.03 . 1 . . . . . . . . 5840 1 57 . 1 1 6 6 LEU C C 13 177.1 0.5 . 1 . . . . . . . . 5840 1 58 . 1 1 6 6 LEU CA C 13 56.1 0.5 . 1 . . . . . . . . 5840 1 59 . 1 1 7 7 GLY H H 1 8.43 0.03 . 1 . . . . . . . . 5840 1 60 . 1 1 7 7 GLY HA2 H 1 3.89 0.03 . 1 . . . . . . . . 5840 1 61 . 1 1 7 7 GLY HA3 H 1 3.89 0.03 . 1 . . . . . . . . 5840 1 62 . 1 1 7 7 GLY C C 13 174.6 0.5 . 1 . . . . . . . . 5840 1 63 . 1 1 7 7 GLY CA C 13 45.8 0.5 . 1 . . . . . . . . 5840 1 64 . 1 1 8 8 HIS H H 1 7.98 0.03 . 1 . . . . . . . . 5840 1 65 . 1 1 8 8 HIS HA H 1 4.52 0.03 . 1 . . . . . . . . 5840 1 66 . 1 1 8 8 HIS HB2 H 1 3.42 0.03 . 1 . . . . . . . . 5840 1 67 . 1 1 8 8 HIS HB3 H 1 3.42 0.03 . 1 . . . . . . . . 5840 1 68 . 1 1 8 8 HIS HD2 H 1 7.43 0.03 . 1 . . . . . . . . 5840 1 69 . 1 1 8 8 HIS HE1 H 1 8.62 0.03 . 1 . . . . . . . . 5840 1 70 . 1 1 8 8 HIS C C 13 174.9 0.5 . 1 . . . . . . . . 5840 1 71 . 1 1 8 8 HIS CA C 13 62.2 0.5 . 1 . . . . . . . . 5840 1 72 . 1 1 9 9 ALA H H 1 8.33 0.03 . 1 . . . . . . . . 5840 1 73 . 1 1 9 9 ALA HA H 1 4.29 0.03 . 1 . . . . . . . . 5840 1 74 . 1 1 9 9 ALA HB1 H 1 1.64 0.03 . 1 . . . . . . . . 5840 1 75 . 1 1 9 9 ALA HB2 H 1 1.64 0.03 . 1 . . . . . . . . 5840 1 76 . 1 1 9 9 ALA HB3 H 1 1.64 0.03 . 1 . . . . . . . . 5840 1 77 . 1 1 9 9 ALA C C 13 178.3 0.5 . 1 . . . . . . . . 5840 1 78 . 1 1 9 9 ALA CA C 13 53.8 0.5 . 1 . . . . . . . . 5840 1 79 . 1 1 10 10 VAL H H 1 8.49 0.03 . 1 . . . . . . . . 5840 1 80 . 1 1 10 10 VAL HA H 1 3.84 0.03 . 1 . . . . . . . . 5840 1 81 . 1 1 10 10 VAL HB H 1 2.19 0.03 . 1 . . . . . . . . 5840 1 82 . 1 1 10 10 VAL HG11 H 1 1.11 0.03 . 1 . . . . . . . . 5840 1 83 . 1 1 10 10 VAL HG12 H 1 1.11 0.03 . 1 . . . . . . . . 5840 1 84 . 1 1 10 10 VAL HG13 H 1 1.11 0.03 . 1 . . . . . . . . 5840 1 85 . 1 1 10 10 VAL HG21 H 1 1.01 0.03 . 1 . . . . . . . . 5840 1 86 . 1 1 10 10 VAL HG22 H 1 1.01 0.03 . 1 . . . . . . . . 5840 1 87 . 1 1 10 10 VAL HG23 H 1 1.01 0.03 . 1 . . . . . . . . 5840 1 88 . 1 1 10 10 VAL C C 13 177.0 0.5 . 1 . . . . . . . . 5840 1 89 . 1 1 10 10 VAL CA C 13 64.4 0.5 . 1 . . . . . . . . 5840 1 90 . 1 1 11 11 GLY H H 1 8.13 0.03 . 1 . . . . . . . . 5840 1 91 . 1 1 11 11 GLY HA2 H 1 3.96 0.03 . 1 . . . . . . . . 5840 1 92 . 1 1 11 11 GLY HA3 H 1 3.88 0.03 . 1 . . . . . . . . 5840 1 93 . 1 1 11 11 GLY C C 13 176.0 0.5 . 1 . . . . . . . . 5840 1 94 . 1 1 11 11 GLY CA C 13 45.8 0.5 . 1 . . . . . . . . 5840 1 95 . 1 1 12 12 ASN H H 1 7.99 0.03 . 1 . . . . . . . . 5840 1 96 . 1 1 12 12 ASN HA H 1 4.67 0.03 . 1 . . . . . . . . 5840 1 97 . 1 1 12 12 ASN HB2 H 1 3.00 0.03 . 1 . . . . . . . . 5840 1 98 . 1 1 12 12 ASN HB3 H 1 2.88 0.03 . 1 . . . . . . . . 5840 1 99 . 1 1 12 12 ASN HD21 H 1 7.37 0.03 . 1 . . . . . . . . 5840 1 100 . 1 1 12 12 ASN HD22 H 1 6.67 0.03 . 1 . . . . . . . . 5840 1 101 . 1 1 12 12 ASN C C 13 175.2 0.5 . 1 . . . . . . . . 5840 1 102 . 1 1 12 12 ASN CA C 13 54.1 0.5 . 1 . . . . . . . . 5840 1 103 . 1 1 13 13 VAL H H 1 7.98 0.03 . 1 . . . . . . . . 5840 1 104 . 1 1 13 13 VAL HA H 1 3.91 0.03 . 1 . . . . . . . . 5840 1 105 . 1 1 13 13 VAL HB H 1 2.33 0.03 . 1 . . . . . . . . 5840 1 106 . 1 1 13 13 VAL HG11 H 1 1.13 0.03 . 1 . . . . . . . . 5840 1 107 . 1 1 13 13 VAL HG12 H 1 1.13 0.03 . 1 . . . . . . . . 5840 1 108 . 1 1 13 13 VAL HG13 H 1 1.13 0.03 . 1 . . . . . . . . 5840 1 109 . 1 1 13 13 VAL HG21 H 1 1.03 0.03 . 1 . . . . . . . . 5840 1 110 . 1 1 13 13 VAL HG22 H 1 1.03 0.03 . 1 . . . . . . . . 5840 1 111 . 1 1 13 13 VAL HG23 H 1 1.03 0.03 . 1 . . . . . . . . 5840 1 112 . 1 1 13 13 VAL C C 13 177.0 0.5 . 1 . . . . . . . . 5840 1 113 . 1 1 13 13 VAL CA C 13 64.6 0.5 . 1 . . . . . . . . 5840 1 114 . 1 1 14 14 LEU H H 1 8.45 0.03 . 1 . . . . . . . . 5840 1 115 . 1 1 14 14 LEU HA H 1 4.24 0.03 . 1 . . . . . . . . 5840 1 116 . 1 1 14 14 LEU HB2 H 1 1.87 0.03 . 1 . . . . . . . . 5840 1 117 . 1 1 14 14 LEU HB3 H 1 1.87 0.03 . 1 . . . . . . . . 5840 1 118 . 1 1 14 14 LEU HG H 1 1.63 0.03 . 1 . . . . . . . . 5840 1 119 . 1 1 14 14 LEU HD11 H 1 0.94 0.03 . 1 . . . . . . . . 5840 1 120 . 1 1 14 14 LEU HD12 H 1 0.94 0.03 . 1 . . . . . . . . 5840 1 121 . 1 1 14 14 LEU HD13 H 1 0.94 0.03 . 1 . . . . . . . . 5840 1 122 . 1 1 14 14 LEU HD21 H 1 0.94 0.03 . 1 . . . . . . . . 5840 1 123 . 1 1 14 14 LEU HD22 H 1 0.94 0.03 . 1 . . . . . . . . 5840 1 124 . 1 1 14 14 LEU HD23 H 1 0.94 0.03 . 1 . . . . . . . . 5840 1 125 . 1 1 14 14 LEU C C 13 174.7 0.5 . 1 . . . . . . . . 5840 1 126 . 1 1 14 14 LEU CA C 13 55.9 0.5 . 1 . . . . . . . . 5840 1 127 . 1 1 15 15 GLY H H 1 8.16 0.03 . 1 . . . . . . . . 5840 1 128 . 1 1 15 15 GLY HA2 H 1 3.99 0.03 . 1 . . . . . . . . 5840 1 129 . 1 1 15 15 GLY HA3 H 1 3.99 0.03 . 1 . . . . . . . . 5840 1 130 . 1 1 15 15 GLY C C 13 174.4 0.5 . 1 . . . . . . . . 5840 1 131 . 1 1 15 15 GLY CA C 13 45.4 0.5 . 1 . . . . . . . . 5840 1 132 . 1 1 16 16 GLY H H 1 7.89 0.03 . 1 . . . . . . . . 5840 1 133 . 1 1 16 16 GLY HA2 H 1 4.11 0.03 . 1 . . . . . . . . 5840 1 134 . 1 1 16 16 GLY HA3 H 1 3.96 0.03 . 1 . . . . . . . . 5840 1 135 . 1 1 16 16 GLY C C 13 173.8 0.5 . 1 . . . . . . . . 5840 1 136 . 1 1 16 16 GLY CA C 13 44.7 0.5 . 1 . . . . . . . . 5840 1 137 . 1 1 17 17 LEU H H 1 7.83 0.03 . 1 . . . . . . . . 5840 1 138 . 1 1 17 17 LEU HA H 1 4.22 0.03 . 1 . . . . . . . . 5840 1 139 . 1 1 17 17 LEU HB2 H 1 1.63 0.03 . 1 . . . . . . . . 5840 1 140 . 1 1 17 17 LEU HB3 H 1 1.63 0.03 . 1 . . . . . . . . 5840 1 141 . 1 1 17 17 LEU HG H 1 1.29 0.03 . 1 . . . . . . . . 5840 1 142 . 1 1 17 17 LEU HD11 H 1 0.88 0.03 . 1 . . . . . . . . 5840 1 143 . 1 1 17 17 LEU HD12 H 1 0.88 0.03 . 1 . . . . . . . . 5840 1 144 . 1 1 17 17 LEU HD13 H 1 0.88 0.03 . 1 . . . . . . . . 5840 1 145 . 1 1 17 17 LEU HD21 H 1 0.81 0.03 . 1 . . . . . . . . 5840 1 146 . 1 1 17 17 LEU HD22 H 1 0.81 0.03 . 1 . . . . . . . . 5840 1 147 . 1 1 17 17 LEU HD23 H 1 0.81 0.03 . 1 . . . . . . . . 5840 1 148 . 1 1 17 17 LEU C C 13 176.6 0.5 . 1 . . . . . . . . 5840 1 149 . 1 1 17 17 LEU CA C 13 55.4 0.5 . 1 . . . . . . . . 5840 1 150 . 1 1 18 18 PHE H H 1 7.84 0.03 . 1 . . . . . . . . 5840 1 151 . 1 1 18 18 PHE HA H 1 4.68 0.03 . 1 . . . . . . . . 5840 1 152 . 1 1 18 18 PHE HB2 H 1 3.32 0.03 . 1 . . . . . . . . 5840 1 153 . 1 1 18 18 PHE HB3 H 1 3.02 0.03 . 1 . . . . . . . . 5840 1 154 . 1 1 18 18 PHE HD1 H 1 7.27 0.03 . 1 . . . . . . . . 5840 1 155 . 1 1 18 18 PHE HD2 H 1 7.27 0.03 . 1 . . . . . . . . 5840 1 156 . 1 1 18 18 PHE HE1 H 1 7.32 0.03 . 1 . . . . . . . . 5840 1 157 . 1 1 18 18 PHE HE2 H 1 7.32 0.03 . 1 . . . . . . . . 5840 1 158 . 1 1 18 18 PHE HZ H 1 7.31 0.03 . 1 . . . . . . . . 5840 1 159 . 1 1 18 18 PHE C C 13 174.0 0.5 . 1 . . . . . . . . 5840 1 160 . 1 1 18 18 PHE CA C 13 56.4 0.5 . 1 . . . . . . . . 5840 1 161 . 1 1 19 19 LYS H H 1 7.65 0.03 . 1 . . . . . . . . 5840 1 162 . 1 1 19 19 LYS HA H 1 4.65 0.03 . 1 . . . . . . . . 5840 1 163 . 1 1 19 19 LYS HB2 H 1 1.89 0.03 . 1 . . . . . . . . 5840 1 164 . 1 1 19 19 LYS HB3 H 1 1.89 0.03 . 1 . . . . . . . . 5840 1 165 . 1 1 19 19 LYS HG2 H 1 1.56 0.03 . 1 . . . . . . . . 5840 1 166 . 1 1 19 19 LYS HG3 H 1 1.56 0.03 . 1 . . . . . . . . 5840 1 167 . 1 1 19 19 LYS HD2 H 1 1.78 0.03 . 1 . . . . . . . . 5840 1 168 . 1 1 19 19 LYS HD3 H 1 1.78 0.03 . 1 . . . . . . . . 5840 1 169 . 1 1 19 19 LYS HE2 H 1 3.10 0.03 . 1 . . . . . . . . 5840 1 170 . 1 1 19 19 LYS HE3 H 1 3.10 0.03 . 1 . . . . . . . . 5840 1 171 . 1 1 19 19 LYS HZ1 H 1 7.61 0.03 . 5 . . . . . . . . 5840 1 172 . 1 1 19 19 LYS HZ2 H 1 7.61 0.03 . 5 . . . . . . . . 5840 1 173 . 1 1 19 19 LYS HZ3 H 1 7.61 0.03 . 5 . . . . . . . . 5840 1 174 . 1 1 19 19 LYS C C 13 173.0 0.5 . 1 . . . . . . . . 5840 1 175 . 1 1 19 19 LYS CA C 13 53.1 0.5 . 1 . . . . . . . . 5840 1 176 . 1 1 20 20 PRO HA H 1 4.48 0.03 . 1 . . . . . . . . 5840 1 177 . 1 1 20 20 PRO HB2 H 1 2.38 0.03 . 1 . . . . . . . . 5840 1 178 . 1 1 20 20 PRO HB3 H 1 2.02 0.03 . 1 . . . . . . . . 5840 1 179 . 1 1 20 20 PRO HG2 H 1 2.17 0.03 . 1 . . . . . . . . 5840 1 180 . 1 1 20 20 PRO HG3 H 1 2.12 0.03 . 1 . . . . . . . . 5840 1 181 . 1 1 20 20 PRO HD2 H 1 3.83 0.03 . 1 . . . . . . . . 5840 1 182 . 1 1 20 20 PRO HD3 H 1 3.69 0.03 . 1 . . . . . . . . 5840 1 183 . 1 1 20 20 PRO C C 13 175.3 0.5 . 1 . . . . . . . . 5840 1 184 . 1 1 20 20 PRO CA C 13 55.2 0.5 . 1 . . . . . . . . 5840 1 185 . 1 1 21 21 LYS H H 1 8.22 0.03 . 1 . . . . . . . . 5840 1 186 . 1 1 21 21 LYS HA H 1 4.48 0.03 . 1 . . . . . . . . 5840 1 187 . 1 1 21 21 LYS HB2 H 1 2.00 0.03 . 1 . . . . . . . . 5840 1 188 . 1 1 21 21 LYS HB3 H 1 2.00 0.03 . 1 . . . . . . . . 5840 1 189 . 1 1 21 21 LYS HG2 H 1 1.59 0.03 . 1 . . . . . . . . 5840 1 190 . 1 1 21 21 LYS HG3 H 1 1.59 0.03 . 1 . . . . . . . . 5840 1 191 . 1 1 21 21 LYS HD2 H 1 1.87 0.03 . 1 . . . . . . . . 5840 1 192 . 1 1 21 21 LYS HD3 H 1 1.80 0.03 . 1 . . . . . . . . 5840 1 193 . 1 1 21 21 LYS HE2 H 1 3.11 0.03 . 1 . . . . . . . . 5840 1 194 . 1 1 21 21 LYS HE3 H 1 3.11 0.03 . 1 . . . . . . . . 5840 1 195 . 1 1 21 21 LYS HZ1 H 1 7.61 0.03 . 5 . . . . . . . . 5840 1 196 . 1 1 21 21 LYS HZ2 H 1 7.61 0.03 . 5 . . . . . . . . 5840 1 197 . 1 1 21 21 LYS HZ3 H 1 7.61 0.03 . 5 . . . . . . . . 5840 1 198 . 1 1 21 21 LYS C C 13 174.7 0.5 . 1 . . . . . . . . 5840 1 199 . 1 1 21 21 LYS CA C 13 59.7 0.5 . 1 . . . . . . . . 5840 1 200 . 1 1 22 22 SER H H 1 8.07 0.03 . 1 . . . . . . . . 5840 1 201 . 1 1 22 22 SER HA H 1 4.52 0.03 . 1 . . . . . . . . 5840 1 202 . 1 1 22 22 SER HB2 H 1 4.06 0.03 . 1 . . . . . . . . 5840 1 203 . 1 1 22 22 SER HB3 H 1 3.94 0.03 . 1 . . . . . . . . 5840 1 204 . 1 1 22 22 SER C C 13 175.1 0.5 . 1 . . . . . . . . 5840 1 205 . 1 1 22 22 SER CA C 13 57.0 0.5 . 1 . . . . . . . . 5840 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 9 5840 1 1 8 5840 1 1 7 5840 1 2 197 5840 1 2 196 5840 1 2 195 5840 1 2 173 5840 1 2 172 5840 1 2 171 5840 1 stop_ save_ save_Frenatin_3_in_water_cs _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode Frenatin_3_in_water_cs _Assigned_chem_shift_list.Entry_ID 5840 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_2 _Assigned_chem_shift_list.Chem_shift_reference_ID 2 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_2 _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 $Frenatin_3_in_water . 5840 2 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 3.92 0.03 . 1 . . . . . . . . 5840 2 2 . 1 1 1 1 GLY HA3 H 1 3.92 0.03 . 1 . . . . . . . . 5840 2 3 . 1 1 2 2 LEU H H 1 8.71 0.03 . 1 . . . . . . . . 5840 2 4 . 1 1 2 2 LEU HA H 1 4.26 0.03 . 1 . . . . . . . . 5840 2 5 . 1 1 2 2 LEU HB2 H 1 1.66 0.03 . 4 . . . . . . . . 5840 2 6 . 1 1 2 2 LEU HB3 H 1 1.66 0.03 . 4 . . . . . . . . 5840 2 7 . 1 1 2 2 LEU HG H 1 1.66 0.03 . 4 . . . . . . . . 5840 2 8 . 1 1 2 2 LEU HD11 H 1 0.93 0.03 . 1 . . . . . . . . 5840 2 9 . 1 1 2 2 LEU HD12 H 1 0.93 0.03 . 1 . . . . . . . . 5840 2 10 . 1 1 2 2 LEU HD13 H 1 0.93 0.03 . 1 . . . . . . . . 5840 2 11 . 1 1 2 2 LEU HD21 H 1 0.93 0.03 . 1 . . . . . . . . 5840 2 12 . 1 1 2 2 LEU HD22 H 1 0.93 0.03 . 1 . . . . . . . . 5840 2 13 . 1 1 2 2 LEU HD23 H 1 0.93 0.03 . 1 . . . . . . . . 5840 2 14 . 1 1 3 3 MET H H 1 8.56 0.03 . 1 . . . . . . . . 5840 2 15 . 1 1 3 3 MET HA H 1 4.43 0.03 . 1 . . . . . . . . 5840 2 16 . 1 1 3 3 MET HB2 H 1 2.09 0.03 . 1 . . . . . . . . 5840 2 17 . 1 1 3 3 MET HB3 H 1 2.09 0.03 . 1 . . . . . . . . 5840 2 18 . 1 1 3 3 MET HG2 H 1 2.66 0.03 . 1 . . . . . . . . 5840 2 19 . 1 1 3 3 MET HG3 H 1 2.58 0.03 . 1 . . . . . . . . 5840 2 20 . 1 1 3 3 MET HE1 H 1 2.18 0.03 . 1 . . . . . . . . 5840 2 21 . 1 1 3 3 MET HE2 H 1 2.18 0.03 . 1 . . . . . . . . 5840 2 22 . 1 1 3 3 MET HE3 H 1 2.18 0.03 . 1 . . . . . . . . 5840 2 23 . 1 1 4 4 SER H H 1 8.09 0.03 . 1 . . . . . . . . 5840 2 24 . 1 1 4 4 SER HA H 1 4.43 0.03 . 1 . . . . . . . . 5840 2 25 . 1 1 4 4 SER HB2 H 1 3.95 0.03 . 1 . . . . . . . . 5840 2 26 . 1 1 4 4 SER HB3 H 1 3.95 0.03 . 1 . . . . . . . . 5840 2 27 . 1 1 5 5 VAL H H 1 7.91 0.03 . 1 . . . . . . . . 5840 2 28 . 1 1 5 5 VAL HA H 1 4.01 0.03 . 1 . . . . . . . . 5840 2 29 . 1 1 5 5 VAL HB H 1 2.20 0.03 . 1 . . . . . . . . 5840 2 30 . 1 1 5 5 VAL HG11 H 1 0.99 0.03 . 1 . . . . . . . . 5840 2 31 . 1 1 5 5 VAL HG12 H 1 0.99 0.03 . 1 . . . . . . . . 5840 2 32 . 1 1 5 5 VAL HG13 H 1 0.99 0.03 . 1 . . . . . . . . 5840 2 33 . 1 1 5 5 VAL HG21 H 1 0.99 0.03 . 1 . . . . . . . . 5840 2 34 . 1 1 5 5 VAL HG22 H 1 0.99 0.03 . 1 . . . . . . . . 5840 2 35 . 1 1 5 5 VAL HG23 H 1 0.99 0.03 . 1 . . . . . . . . 5840 2 36 . 1 1 6 6 LEU H H 1 8.29 0.03 . 1 . . . . . . . . 5840 2 37 . 1 1 6 6 LEU HA H 1 4.23 0.03 . 1 . . . . . . . . 5840 2 38 . 1 1 6 6 LEU HB2 H 1 1.76 0.03 . 1 . . . . . . . . 5840 2 39 . 1 1 6 6 LEU HB3 H 1 1.76 0.03 . 1 . . . . . . . . 5840 2 40 . 1 1 6 6 LEU HG H 1 1.61 0.03 . 1 . . . . . . . . 5840 2 41 . 1 1 6 6 LEU HD11 H 1 0.90 0.03 . 1 . . . . . . . . 5840 2 42 . 1 1 6 6 LEU HD12 H 1 0.90 0.03 . 1 . . . . . . . . 5840 2 43 . 1 1 6 6 LEU HD13 H 1 0.90 0.03 . 1 . . . . . . . . 5840 2 44 . 1 1 6 6 LEU HD21 H 1 0.90 0.03 . 1 . . . . . . . . 5840 2 45 . 1 1 6 6 LEU HD22 H 1 0.90 0.03 . 1 . . . . . . . . 5840 2 46 . 1 1 6 6 LEU HD23 H 1 0.90 0.03 . 1 . . . . . . . . 5840 2 47 . 1 1 7 7 GLY H H 1 8.33 0.03 . 1 . . . . . . . . 5840 2 48 . 1 1 7 7 GLY HA2 H 1 3.92 0.03 . 1 . . . . . . . . 5840 2 49 . 1 1 7 7 GLY HA3 H 1 3.81 0.03 . 1 . . . . . . . . 5840 2 50 . 1 1 8 8 HIS H H 1 8.10 0.03 . 1 . . . . . . . . 5840 2 51 . 1 1 8 8 HIS HA H 1 4.60 0.03 . 1 . . . . . . . . 5840 2 52 . 1 1 8 8 HIS HB2 H 1 3.35 0.03 . 1 . . . . . . . . 5840 2 53 . 1 1 8 8 HIS HB3 H 1 3.27 0.03 . 1 . . . . . . . . 5840 2 54 . 1 1 8 8 HIS HD2 H 1 7.36 0.03 . 1 . . . . . . . . 5840 2 55 . 1 1 8 8 HIS HE1 H 1 8.62 0.03 . 1 . . . . . . . . 5840 2 56 . 1 1 9 9 ALA H H 1 8.30 0.03 . 1 . . . . . . . . 5840 2 57 . 1 1 9 9 ALA HA H 1 4.33 0.03 . 1 . . . . . . . . 5840 2 58 . 1 1 9 9 ALA HB1 H 1 1.50 0.03 . 1 . . . . . . . . 5840 2 59 . 1 1 9 9 ALA HB2 H 1 1.50 0.03 . 1 . . . . . . . . 5840 2 60 . 1 1 9 9 ALA HB3 H 1 1.50 0.03 . 1 . . . . . . . . 5840 2 61 . 1 1 10 10 VAL H H 1 8.29 0.03 . 1 . . . . . . . . 5840 2 62 . 1 1 10 10 VAL HA H 1 3.96 0.03 . 1 . . . . . . . . 5840 2 63 . 1 1 10 10 VAL HB H 1 2.14 0.03 . 1 . . . . . . . . 5840 2 64 . 1 1 10 10 VAL HG11 H 1 1.03 0.03 . 1 . . . . . . . . 5840 2 65 . 1 1 10 10 VAL HG12 H 1 1.03 0.03 . 1 . . . . . . . . 5840 2 66 . 1 1 10 10 VAL HG13 H 1 1.03 0.03 . 1 . . . . . . . . 5840 2 67 . 1 1 10 10 VAL HG21 H 1 0.99 0.03 . 1 . . . . . . . . 5840 2 68 . 1 1 10 10 VAL HG22 H 1 0.99 0.03 . 1 . . . . . . . . 5840 2 69 . 1 1 10 10 VAL HG23 H 1 0.99 0.03 . 1 . . . . . . . . 5840 2 70 . 1 1 11 11 GLY H H 1 8.25 0.03 . 1 . . . . . . . . 5840 2 71 . 1 1 11 11 GLY HA2 H 1 3.95 0.03 . 1 . . . . . . . . 5840 2 72 . 1 1 11 11 GLY HA3 H 1 3.87 0.03 . 1 . . . . . . . . 5840 2 73 . 1 1 12 12 ASN H H 1 8.14 0.03 . 1 . . . . . . . . 5840 2 74 . 1 1 12 12 ASN HA H 1 4.68 0.03 . 1 . . . . . . . . 5840 2 75 . 1 1 12 12 ASN HB2 H 1 2.84 0.03 . 1 . . . . . . . . 5840 2 76 . 1 1 12 12 ASN HB3 H 1 2.84 0.03 . 1 . . . . . . . . 5840 2 77 . 1 1 12 12 ASN HD21 H 1 7.49 0.03 . 1 . . . . . . . . 5840 2 78 . 1 1 12 12 ASN HD22 H 1 6.80 0.03 . 1 . . . . . . . . 5840 2 79 . 1 1 13 13 VAL H H 1 7.99 0.03 . 1 . . . . . . . . 5840 2 80 . 1 1 13 13 VAL HA H 1 4.00 0.03 . 1 . . . . . . . . 5840 2 81 . 1 1 13 13 VAL HB H 1 2.19 0.03 . 1 . . . . . . . . 5840 2 82 . 1 1 13 13 VAL HG11 H 1 1.00 0.03 . 1 . . . . . . . . 5840 2 83 . 1 1 13 13 VAL HG12 H 1 1.00 0.03 . 1 . . . . . . . . 5840 2 84 . 1 1 13 13 VAL HG13 H 1 1.00 0.03 . 1 . . . . . . . . 5840 2 85 . 1 1 13 13 VAL HG21 H 1 0.96 0.03 . 1 . . . . . . . . 5840 2 86 . 1 1 13 13 VAL HG22 H 1 0.96 0.03 . 1 . . . . . . . . 5840 2 87 . 1 1 13 13 VAL HG23 H 1 0.96 0.03 . 1 . . . . . . . . 5840 2 88 . 1 1 14 14 LEU H H 1 8.30 0.03 . 1 . . . . . . . . 5840 2 89 . 1 1 14 14 LEU HA H 1 4.26 0.03 . 1 . . . . . . . . 5840 2 90 . 1 1 14 14 LEU HB2 H 1 1.77 0.03 . 1 . . . . . . . . 5840 2 91 . 1 1 14 14 LEU HB3 H 1 1.77 0.03 . 1 . . . . . . . . 5840 2 92 . 1 1 14 14 LEU HG H 1 1.62 0.03 . 1 . . . . . . . . 5840 2 93 . 1 1 14 14 LEU HD11 H 1 0.89 0.03 . 1 . . . . . . . . 5840 2 94 . 1 1 14 14 LEU HD12 H 1 0.89 0.03 . 1 . . . . . . . . 5840 2 95 . 1 1 14 14 LEU HD13 H 1 0.89 0.03 . 1 . . . . . . . . 5840 2 96 . 1 1 14 14 LEU HD21 H 1 0.89 0.03 . 1 . . . . . . . . 5840 2 97 . 1 1 14 14 LEU HD22 H 1 0.89 0.03 . 1 . . . . . . . . 5840 2 98 . 1 1 14 14 LEU HD23 H 1 0.89 0.03 . 1 . . . . . . . . 5840 2 99 . 1 1 15 15 GLY H H 1 8.18 0.03 . 1 . . . . . . . . 5840 2 100 . 1 1 15 15 GLY HA2 H 1 3.95 0.03 . 1 . . . . . . . . 5840 2 101 . 1 1 15 15 GLY HA3 H 1 3.95 0.03 . 1 . . . . . . . . 5840 2 102 . 1 1 16 16 GLY H H 1 8.30 0.03 . 1 . . . . . . . . 5840 2 103 . 1 1 16 16 GLY HA2 H 1 4.02 0.03 . 1 . . . . . . . . 5840 2 104 . 1 1 16 16 GLY HA3 H 1 3.90 0.03 . 1 . . . . . . . . 5840 2 105 . 1 1 17 17 LEU H H 1 7.83 0.03 . 1 . . . . . . . . 5840 2 106 . 1 1 17 17 LEU HA H 1 4.23 0.03 . 1 . . . . . . . . 5840 2 107 . 1 1 17 17 LEU HB2 H 1 1.54 0.03 . 4 . . . . . . . . 5840 2 108 . 1 1 17 17 LEU HB3 H 1 1.31 0.03 . 1 . . . . . . . . 5840 2 109 . 1 1 17 17 LEU HG H 1 1.54 0.03 . 4 . . . . . . . . 5840 2 110 . 1 1 17 17 LEU HD11 H 1 0.85 0.03 . 1 . . . . . . . . 5840 2 111 . 1 1 17 17 LEU HD12 H 1 0.85 0.03 . 1 . . . . . . . . 5840 2 112 . 1 1 17 17 LEU HD13 H 1 0.85 0.03 . 1 . . . . . . . . 5840 2 113 . 1 1 17 17 LEU HD21 H 1 0.79 0.03 . 1 . . . . . . . . 5840 2 114 . 1 1 17 17 LEU HD22 H 1 0.79 0.03 . 1 . . . . . . . . 5840 2 115 . 1 1 17 17 LEU HD23 H 1 0.79 0.03 . 1 . . . . . . . . 5840 2 116 . 1 1 18 18 PHE H H 1 7.91 0.03 . 1 . . . . . . . . 5840 2 117 . 1 1 18 18 PHE HA H 1 4.65 0.03 . 1 . . . . . . . . 5840 2 118 . 1 1 18 18 PHE HB2 H 1 3.20 0.03 . 1 . . . . . . . . 5840 2 119 . 1 1 18 18 PHE HB3 H 1 2.98 0.03 . 1 . . . . . . . . 5840 2 120 . 1 1 18 18 PHE HD1 H 1 7.28 0.03 . 1 . . . . . . . . 5840 2 121 . 1 1 18 18 PHE HD2 H 1 7.28 0.03 . 1 . . . . . . . . 5840 2 122 . 1 1 18 18 PHE HE1 H 1 7.35 0.03 . 1 . . . . . . . . 5840 2 123 . 1 1 18 18 PHE HE2 H 1 7.35 0.03 . 1 . . . . . . . . 5840 2 124 . 1 1 18 18 PHE HZ H 1 7.32 0.03 . 3 . . . . . . . . 5840 2 125 . 1 1 19 19 LYS H H 1 7.84 0.03 . 1 . . . . . . . . 5840 2 126 . 1 1 19 19 LYS HA H 1 4.62 0.03 . 1 . . . . . . . . 5840 2 127 . 1 1 19 19 LYS HB2 H 1 1.82 0.03 . 1 . . . . . . . . 5840 2 128 . 1 1 19 19 LYS HB3 H 1 1.73 0.03 . 1 . . . . . . . . 5840 2 129 . 1 1 19 19 LYS HG2 H 1 1.46 0.03 . 1 . . . . . . . . 5840 2 130 . 1 1 19 19 LYS HG3 H 1 1.46 0.03 . 1 . . . . . . . . 5840 2 131 . 1 1 19 19 LYS HD2 H 1 1.78 0.03 . 1 . . . . . . . . 5840 2 132 . 1 1 19 19 LYS HD3 H 1 1.78 0.03 . 1 . . . . . . . . 5840 2 133 . 1 1 19 19 LYS HE2 H 1 3.03 0.03 . 1 . . . . . . . . 5840 2 134 . 1 1 19 19 LYS HE3 H 1 3.03 0.03 . 1 . . . . . . . . 5840 2 135 . 1 1 19 19 LYS HZ1 H 1 7.58 0.03 . 1 . . . . . . . . 5840 2 136 . 1 1 19 19 LYS HZ2 H 1 7.58 0.03 . 1 . . . . . . . . 5840 2 137 . 1 1 19 19 LYS HZ3 H 1 7.58 0.03 . 1 . . . . . . . . 5840 2 138 . 1 1 20 20 PRO HB2 H 1 2.34 0.03 . 1 . . . . . . . . 5840 2 139 . 1 1 20 20 PRO HB3 H 1 2.00 0.03 . 1 . . . . . . . . 5840 2 140 . 1 1 20 20 PRO HG2 H 1 2.07 0.03 . 1 . . . . . . . . 5840 2 141 . 1 1 20 20 PRO HG3 H 1 2.07 0.03 . 1 . . . . . . . . 5840 2 142 . 1 1 20 20 PRO HD2 H 1 3.72 0.03 . 1 . . . . . . . . 5840 2 143 . 1 1 20 20 PRO HD3 H 1 3.64 0.03 . 1 . . . . . . . . 5840 2 144 . 1 1 21 21 LYS H H 1 8.37 0.03 . 1 . . . . . . . . 5840 2 145 . 1 1 21 21 LYS HA H 1 4.36 0.03 . 1 . . . . . . . . 5840 2 146 . 1 1 21 21 LYS HB2 H 1 1.92 0.03 . 1 . . . . . . . . 5840 2 147 . 1 1 21 21 LYS HB3 H 1 1.82 0.03 . 1 . . . . . . . . 5840 2 148 . 1 1 21 21 LYS HG2 H 1 1.52 0.03 . 1 . . . . . . . . 5840 2 149 . 1 1 21 21 LYS HG3 H 1 1.52 0.03 . 1 . . . . . . . . 5840 2 150 . 1 1 21 21 LYS HD2 H 1 1.74 0.03 . 1 . . . . . . . . 5840 2 151 . 1 1 21 21 LYS HD3 H 1 1.74 0.03 . 1 . . . . . . . . 5840 2 152 . 1 1 21 21 LYS HE2 H 1 3.04 0.03 . 1 . . . . . . . . 5840 2 153 . 1 1 21 21 LYS HE3 H 1 3.04 0.03 . 1 . . . . . . . . 5840 2 154 . 1 1 21 21 LYS HZ1 H 1 7.58 0.03 . 1 . . . . . . . . 5840 2 155 . 1 1 21 21 LYS HZ2 H 1 7.58 0.03 . 1 . . . . . . . . 5840 2 156 . 1 1 21 21 LYS HZ3 H 1 7.58 0.03 . 1 . . . . . . . . 5840 2 157 . 1 1 22 22 SER H H 1 7.97 0.03 . 1 . . . . . . . . 5840 2 158 . 1 1 22 22 SER HA H 1 4.32 0.03 . 1 . . . . . . . . 5840 2 159 . 1 1 22 22 SER HB2 H 1 3.89 0.03 . 1 . . . . . . . . 5840 2 160 . 1 1 22 22 SER HB3 H 1 3.89 0.03 . 1 . . . . . . . . 5840 2 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 7 5840 2 1 6 5840 2 1 5 5840 2 2 109 5840 2 2 107 5840 2 stop_ save_