data_25597 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25597 _Entry.Title ; Solution NMR structure of Dynorphin 1-13 bound to Kappa Opioid Receptor ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2015-05-06 _Entry.Accession_date 2015-05-06 _Entry.Last_release_date 2015-09-10 _Entry.Original_release_date 2015-09-10 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1 _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.ORCID _Entry_author.Entry_ID 1 Casey O'Connor . . . . 25597 2 Kate White . . . . 25597 3 Nathalie Doncescu . . . . 25597 4 Tatiana Didenko . . . . 25597 5 Bryan Roth . L. . . 25597 6 Georges Czaplicki . . . . 25597 7 Raymond Stevens . C. . . 25597 8 Kurt Wuthrich . . . . 25597 9 Alain Milon . . . . 25597 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' . 25597 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID Dynorphin . 25597 GPCR . 25597 'Kappa Opioid Receptor' . 25597 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25597 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 18 25597 '15N chemical shifts' 18 25597 '1H chemical shifts' 125 25597 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2016-08-24 2015-05-06 update BMRB 'update entry citation' 25597 1 . . 2015-09-10 2015-05-06 original author 'original release' 25597 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2N2F 'BMRB Entry Tracking System' 25597 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 25597 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 26372966 _Citation.Full_citation . _Citation.Title ; NMR structure and dynamics of the agonist dynorphin peptide bound to the human kappa opioid receptor ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Proc. Natl. Acad. Sci. U.S.A.' _Citation.Journal_name_full . _Citation.Journal_volume 112 _Citation.Journal_issue 38 _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 11852 _Citation.Page_last 11857 _Citation.Year 2015 _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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Casey O'Connor . . . . 25597 1 2 Kate White . . . . 25597 1 3 Nathalie Doncescu . . . . 25597 1 4 Tatiana Didenko . . . . 25597 1 5 Bryan Roth . L. . . 25597 1 6 Georges Czaplicki . . . . 25597 1 7 Raymond Stevens . C. . . 25597 1 8 Kurt Wuthrich . . . . 25597 1 9 Alain Milon . . . . 25597 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25597 _Assembly.ID 1 _Assembly.Name 'Dynorphin 1-13 bound to Kappa Opioid Receptor' _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 entity 1 $Dynorphin_1-13 A . yes native no no . . . 25597 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Dynorphin_1-13 _Entity.Sf_category entity _Entity.Sf_framecode Dynorphin_1-13 _Entity.Entry_ID 25597 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Dynorphin_1-13 _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 ; YGGFLRRIRPKLK ; _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 13 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 1609.012 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . 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 1 TYR . 25597 1 2 2 GLY . 25597 1 3 3 GLY . 25597 1 4 4 PHE . 25597 1 5 5 LEU . 25597 1 6 6 ARG . 25597 1 7 7 ARG . 25597 1 8 8 ILE . 25597 1 9 9 ARG . 25597 1 10 10 PRO . 25597 1 11 11 LYS . 25597 1 12 12 LEU . 25597 1 13 13 LYS . 25597 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 . TYR 1 1 25597 1 . GLY 2 2 25597 1 . GLY 3 3 25597 1 . PHE 4 4 25597 1 . LEU 5 5 25597 1 . ARG 6 6 25597 1 . ARG 7 7 25597 1 . ILE 8 8 25597 1 . ARG 9 9 25597 1 . PRO 10 10 25597 1 . LYS 11 11 25597 1 . LEU 12 12 25597 1 . LYS 13 13 25597 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 25597 _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.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.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $Dynorphin_1-13 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 25597 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 25597 _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_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.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $Dynorphin_1-13 . 'chemical synthesis' . . . . . . . . . . . . . . . 'SYNTHESIS OF THE PEPTIDE WAS PERFORMED BY A SOLID PHASE METHOD USING FMOC CHEMISTRY.' 25597 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 25597 _Sample.ID 1 _Sample.Type micelle _Sample.Sub_type . _Sample.Details ; After data acquisition in the presence of KOR, the agonist JDTic was added to a final concentration of 1mM and the complete set of NMR experiments was performed on the same sample under identical conditions, in order to obtain information on the non-specific binding of dynorphin. ; _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 'Dynorphin 1-13' [U-15N-GFLI] . . 1 $Dynorphin_1-13 . . 1 . . mM . . . . 25597 1 2 'potassium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 25597 1 3 MES [U-2H] . . . . . . 40 . . mM . . . . 25597 1 4 DSS 'natural abundance' . . . . . . 100 . . uM . . . . 25597 1 5 KOR 'natural abundance' . . . . . . 10 . . uM . . . . 25597 1 6 DDM 'natural abundance' . . . . . . 8 . . mM . . . . 25597 1 7 CHS 'natural abundance' . . . . . . 1.6 . . mM . . . . 25597 1 8 H2O 'natural abundance' . . . . . . 90 . . % . . . . 25597 1 9 D2O 'natural abundance' . . . . . . 10 . . % . . . . 25597 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 25597 _Sample.ID 2 _Sample.Type micelle _Sample.Sub_type . _Sample.Details ; After data acquisition in the presence of KOR, the agonist JDTic was added to a final concentration of 1mM and the complete set of NMR experiments was performed on the same sample under identical conditions, in order to obtain information on the non-specific binding of dynorphin. ; _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 'Dynorphin 1-13' '[U-15N-GFLIR; U-13C-R]' . . 1 $Dynorphin_1-13 . . 1 . . mM . . . . 25597 2 2 'potassium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 25597 2 3 MES [U-2H] . . . . . . 40 . . mM . . . . 25597 2 4 DSS 'natural abundance' . . . . . . 100 . . uM . . . . 25597 2 5 KOR 'natural abundance' . . . . . . 10 . . uM . . . . 25597 2 6 DDM 'natural abundance' . . . . . . 8 . . mM . . . . 25597 2 7 CHS 'natural abundance' . . . . . . 1.6 . . mM . . . . 25597 2 8 H2O 'natural abundance' . . . . . . 90 . . % . . . . 25597 2 9 D2O 'natural abundance' . . . . . . 10 . . % . . . . 25597 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 25597 _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 6.1 . pH 25597 1 pressure 1 . atm 25597 1 temperature 280 . K 25597 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 25597 _Software.ID 1 _Software.Name TOPSPIN _Software.Version 3.2 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 25597 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 25597 1 'peak picking' 25597 1 processing 25597 1 stop_ save_ save_AMBER _Software.Sf_category software _Software.Sf_framecode AMBER _Software.Entry_ID 25597 _Software.ID 2 _Software.Name AMBER _Software.Version 14 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . 25597 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'geometry optimization' 25597 2 'structure solution' 25597 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 25597 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'TCI 5mm cryoprobe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'Avance III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 25597 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details 'TXI 5mm probe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_3 _NMR_spectrometer.Entry_ID 25597 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details 'TXI 1.7mm probe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'Avance III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_spectrometer_4 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_4 _NMR_spectrometer.Entry_ID 25597 _NMR_spectrometer.ID 4 _NMR_spectrometer.Details 'TCI 5mm cryoprobe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'Avance III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 25597 _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 III' . 800 'TCI 5mm cryoprobe' . . 25597 1 2 spectrometer_2 Bruker Avance . 800 'TXI 5mm probe' . . 25597 1 3 spectrometer_3 Bruker 'Avance III' . 700 'TXI 1.7mm probe' . . 25597 1 4 spectrometer_4 Bruker 'Avance III' . 600 'TCI 5mm cryoprobe' . . 25597 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 25597 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 25597 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25597 1 3 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 25597 1 4 '2D 1H-13C HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 4 $spectrometer_4 . . . . . . . . . . . . . . . . 25597 1 5 '2D HNCACB' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 4 $spectrometer_4 . . . . . . . . . . . . . . . . 25597 1 6 '15N T1 T2 hetNOE' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25597 1 7 '15N T2' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 4 $spectrometer_4 . . . . . . . . . . . . . . . . 25597 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 25597 _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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 25597 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 25597 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 25597 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 25597 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H TOCSY' . . . 25597 1 2 '2D 1H-1H NOESY' . . . 25597 1 3 '2D 1H-15N HSQC' . . . 25597 1 4 '2D 1H-13C HSQC' . . . 25597 1 5 '2D HNCACB' . . . 25597 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $TOPSPIN . . 25597 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 TYR HA H 1 4.239 0.007 . 1 . . . A 1 TYR HA . 25597 1 2 . 1 1 1 1 TYR HB2 H 1 3.134 0.007 . 1 . . . A 1 TYR HB2 . 25597 1 3 . 1 1 1 1 TYR HB3 H 1 3.134 0.007 . 1 . . . A 1 TYR HB3 . 25597 1 4 . 1 1 1 1 TYR HD1 H 1 7.167 0.007 . 1 . . . A 1 TYR HD1 . 25597 1 5 . 1 1 1 1 TYR HD2 H 1 7.167 0.007 . 1 . . . A 1 TYR HD2 . 25597 1 6 . 1 1 1 1 TYR HE1 H 1 6.870 0.007 . 1 . . . A 1 TYR HE1 . 25597 1 7 . 1 1 1 1 TYR HE2 H 1 6.870 0.007 . 1 . . . A 1 TYR HE2 . 25597 1 8 . 1 1 2 2 GLY H H 1 8.690 0.007 . 1 . . . A 2 GLY H . 25597 1 9 . 1 1 2 2 GLY HA2 H 1 3.906 0.007 . 1 . . . A 2 GLY HA2 . 25597 1 10 . 1 1 2 2 GLY HA3 H 1 3.906 0.007 . 1 . . . A 2 GLY HA3 . 25597 1 11 . 1 1 2 2 GLY N N 15 111.189 0.07 . 1 . . . A 2 GLY N . 25597 1 12 . 1 1 3 3 GLY H H 1 8.038 0.007 . 1 . . . A 3 GLY H . 25597 1 13 . 1 1 3 3 GLY HA2 H 1 3.864 0.007 . 1 . . . A 3 GLY HA2 . 25597 1 14 . 1 1 3 3 GLY HA3 H 1 3.864 0.007 . 1 . . . A 3 GLY HA3 . 25597 1 15 . 1 1 3 3 GLY N N 15 107.332 0.07 . 1 . . . A 3 GLY N . 25597 1 16 . 1 1 4 4 PHE H H 1 8.202 0.007 . 1 . . . A 4 PHE H . 25597 1 17 . 1 1 4 4 PHE HA H 1 4.591 0.007 . 1 . . . A 4 PHE HA . 25597 1 18 . 1 1 4 4 PHE HB2 H 1 3.019 0.007 . 2 . . . A 4 PHE HB2 . 25597 1 19 . 1 1 4 4 PHE HB3 H 1 3.104 0.007 . 2 . . . A 4 PHE HB3 . 25597 1 20 . 1 1 4 4 PHE HD1 H 1 7.240 0.007 . 1 . . . A 4 PHE HD1 . 25597 1 21 . 1 1 4 4 PHE HD2 H 1 7.240 0.007 . 1 . . . A 4 PHE HD2 . 25597 1 22 . 1 1 4 4 PHE HE1 H 1 7.353 0.007 . 1 . . . A 4 PHE HE1 . 25597 1 23 . 1 1 4 4 PHE HE2 H 1 7.353 0.007 . 1 . . . A 4 PHE HE2 . 25597 1 24 . 1 1 4 4 PHE HZ H 1 7.307 0.007 . 1 . . . A 4 PHE HZ . 25597 1 25 . 1 1 4 4 PHE N N 15 118.585 0.07 . 1 . . . A 4 PHE N . 25597 1 26 . 1 1 5 5 LEU H H 1 8.279 0.007 . 1 . . . A 5 LEU H . 25597 1 27 . 1 1 5 5 LEU HA H 1 4.292 0.007 . 1 . . . A 5 LEU HA . 25597 1 28 . 1 1 5 5 LEU HB2 H 1 1.579 0.007 . 1 . . . A 5 LEU HB2 . 25597 1 29 . 1 1 5 5 LEU HB3 H 1 1.579 0.007 . 1 . . . A 5 LEU HB3 . 25597 1 30 . 1 1 5 5 LEU HG H 1 1.508 0.007 . 1 . . . A 5 LEU HG . 25597 1 31 . 1 1 5 5 LEU HD11 H 1 0.841 0.007 . 2 . . . A 5 LEU HD11 . 25597 1 32 . 1 1 5 5 LEU HD12 H 1 0.841 0.007 . 2 . . . A 5 LEU HD12 . 25597 1 33 . 1 1 5 5 LEU HD13 H 1 0.841 0.007 . 2 . . . A 5 LEU HD13 . 25597 1 34 . 1 1 5 5 LEU HD21 H 1 0.895 0.007 . 2 . . . A 5 LEU HD21 . 25597 1 35 . 1 1 5 5 LEU HD22 H 1 0.895 0.007 . 2 . . . A 5 LEU HD22 . 25597 1 36 . 1 1 5 5 LEU HD23 H 1 0.895 0.007 . 2 . . . A 5 LEU HD23 . 25597 1 37 . 1 1 5 5 LEU N N 15 123.075 0.07 . 1 . . . A 5 LEU N . 25597 1 38 . 1 1 6 6 ARG H H 1 8.312 0.007 . 1 . . . A 6 ARG H . 25597 1 39 . 1 1 6 6 ARG HA H 1 4.260 0.007 . 1 . . . A 6 ARG HA . 25597 1 40 . 1 1 6 6 ARG HB2 H 1 1.749 0.007 . 2 . . . A 6 ARG HB2 . 25597 1 41 . 1 1 6 6 ARG HB3 H 1 1.814 0.007 . 2 . . . A 6 ARG HB3 . 25597 1 42 . 1 1 6 6 ARG HG2 H 1 1.589 0.007 . 2 . . . A 6 ARG HG2 . 25597 1 43 . 1 1 6 6 ARG HG3 H 1 1.642 0.007 . 2 . . . A 6 ARG HG3 . 25597 1 44 . 1 1 6 6 ARG HD2 H 1 3.197 0.007 . 1 . . . A 6 ARG HD2 . 25597 1 45 . 1 1 6 6 ARG HD3 H 1 3.197 0.007 . 1 . . . A 6 ARG HD3 . 25597 1 46 . 1 1 6 6 ARG HE H 1 7.242 0.007 . 1 . . . A 6 ARG HE . 25597 1 47 . 1 1 6 6 ARG HH11 H 1 6.911 0.007 . 1 . . . A 6 ARG HH11 . 25597 1 48 . 1 1 6 6 ARG HH12 H 1 6.911 0.007 . 1 . . . A 6 ARG HH12 . 25597 1 49 . 1 1 6 6 ARG HH21 H 1 6.507 0.007 . 1 . . . A 6 ARG HH21 . 25597 1 50 . 1 1 6 6 ARG HH22 H 1 6.507 0.007 . 1 . . . A 6 ARG HH22 . 25597 1 51 . 1 1 6 6 ARG C C 13 176.067 0.10 . 1 . . . A 6 ARG C . 25597 1 52 . 1 1 6 6 ARG CA C 13 55.970 0.10 . 1 . . . A 6 ARG CA . 25597 1 53 . 1 1 6 6 ARG CB C 13 30.595 0.10 . 1 . . . A 6 ARG CB . 25597 1 54 . 1 1 6 6 ARG CG C 13 27.094 0.10 . 1 . . . A 6 ARG CG . 25597 1 55 . 1 1 6 6 ARG CD C 13 43.339 0.10 . 1 . . . A 6 ARG CD . 25597 1 56 . 1 1 6 6 ARG CZ C 13 159.447 0.10 . 1 . . . A 6 ARG CZ . 25597 1 57 . 1 1 6 6 ARG N N 15 121.173 0.07 . 1 . . . A 6 ARG N . 25597 1 58 . 1 1 6 6 ARG NE N 15 84.48 0.07 . 1 . . . A 6 ARG NE . 25597 1 59 . 1 1 6 6 ARG NH1 N 15 71.99 0.07 . 2 . . . A 6 ARG NH1 . 25597 1 60 . 1 1 6 6 ARG NH2 N 15 71.05 0.07 . 2 . . . A 6 ARG NH2 . 25597 1 61 . 1 1 7 7 ARG H H 1 8.396 0.007 . 1 . . . A 7 ARG H . 25597 1 62 . 1 1 7 7 ARG HA H 1 4.312 0.007 . 1 . . . A 7 ARG HA . 25597 1 63 . 1 1 7 7 ARG HB2 H 1 1.748 0.007 . 2 . . . A 7 ARG HB2 . 25597 1 64 . 1 1 7 7 ARG HB3 H 1 1.805 0.007 . 2 . . . A 7 ARG HB3 . 25597 1 65 . 1 1 7 7 ARG HG2 H 1 1.565 0.007 . 2 . . . A 7 ARG HG2 . 25597 1 66 . 1 1 7 7 ARG HG3 H 1 1.619 0.007 . 2 . . . A 7 ARG HG3 . 25597 1 67 . 1 1 7 7 ARG HD2 H 1 3.174 0.007 . 1 . . . A 7 ARG HD2 . 25597 1 68 . 1 1 7 7 ARG HD3 H 1 3.174 0.007 . 1 . . . A 7 ARG HD3 . 25597 1 69 . 1 1 7 7 ARG HE H 1 7.242 0.007 . 1 . . . A 7 ARG HE . 25597 1 70 . 1 1 7 7 ARG HH11 H 1 6.507 0.007 . 1 . . . A 7 ARG HH11 . 25597 1 71 . 1 1 7 7 ARG HH12 H 1 6.507 0.007 . 1 . . . A 7 ARG HH12 . 25597 1 72 . 1 1 7 7 ARG HH21 H 1 6.911 0.007 . 1 . . . A 7 ARG HH21 . 25597 1 73 . 1 1 7 7 ARG HH22 H 1 6.911 0.007 . 1 . . . A 7 ARG HH22 . 25597 1 74 . 1 1 7 7 ARG C C 13 176.067 0.10 . 1 . . . A 7 ARG C . 25597 1 75 . 1 1 7 7 ARG CA C 13 55.970 0.10 . 1 . . . A 7 ARG CA . 25597 1 76 . 1 1 7 7 ARG CB C 13 30.783 0.10 . 1 . . . A 7 ARG CB . 25597 1 77 . 1 1 7 7 ARG CG C 13 27.094 0.10 . 1 . . . A 7 ARG CG . 25597 1 78 . 1 1 7 7 ARG CD C 13 43.339 0.10 . 1 . . . A 7 ARG CD . 25597 1 79 . 1 1 7 7 ARG CZ C 13 159.447 0.10 . 1 . . . A 7 ARG CZ . 25597 1 80 . 1 1 7 7 ARG N N 15 121.712 0.07 . 1 . . . A 7 ARG N . 25597 1 81 . 1 1 7 7 ARG NE N 15 84.48 0.07 . 1 . . . A 7 ARG NE . 25597 1 82 . 1 1 7 7 ARG NH1 N 15 71.05 0.07 . 2 . . . A 7 ARG NH1 . 25597 1 83 . 1 1 7 7 ARG NH2 N 15 71.99 0.07 . 2 . . . A 7 ARG NH2 . 25597 1 84 . 1 1 8 8 ILE H H 1 8.374 0.007 . 1 . . . A 8 ILE H . 25597 1 85 . 1 1 8 8 ILE HA H 1 4.143 0.007 . 1 . . . A 8 ILE HA . 25597 1 86 . 1 1 8 8 ILE HB H 1 1.829 0.007 . 1 . . . A 8 ILE HB . 25597 1 87 . 1 1 8 8 ILE HG12 H 1 1.465 0.007 . 2 . . . A 8 ILE HG12 . 25597 1 88 . 1 1 8 8 ILE HG13 H 1 1.179 0.007 . 2 . . . A 8 ILE HG13 . 25597 1 89 . 1 1 8 8 ILE HG21 H 1 0.872 0.007 . 1 . . . A 8 ILE HG21 . 25597 1 90 . 1 1 8 8 ILE HG22 H 1 0.872 0.007 . 1 . . . A 8 ILE HG22 . 25597 1 91 . 1 1 8 8 ILE HG23 H 1 0.872 0.007 . 1 . . . A 8 ILE HG23 . 25597 1 92 . 1 1 8 8 ILE HD11 H 1 0.841 0.007 . 1 . . . A 8 ILE HD11 . 25597 1 93 . 1 1 8 8 ILE HD12 H 1 0.841 0.007 . 1 . . . A 8 ILE HD12 . 25597 1 94 . 1 1 8 8 ILE HD13 H 1 0.841 0.007 . 1 . . . A 8 ILE HD13 . 25597 1 95 . 1 1 8 8 ILE N N 15 122.082 0.07 . 1 . . . A 8 ILE N . 25597 1 96 . 1 1 9 9 ARG H H 1 8.569 0.007 . 1 . . . A 9 ARG H . 25597 1 97 . 1 1 9 9 ARG HA H 1 4.606 0.007 . 1 . . . A 9 ARG HA . 25597 1 98 . 1 1 9 9 ARG HB2 H 1 1.735 0.007 . 2 . . . A 9 ARG HB2 . 25597 1 99 . 1 1 9 9 ARG HB3 H 1 1.851 0.007 . 2 . . . A 9 ARG HB3 . 25597 1 100 . 1 1 9 9 ARG HG3 H 1 1.663 0.007 . 1 . . . A 9 ARG HG3 . 25597 1 101 . 1 1 9 9 ARG HD2 H 1 3.209 0.007 . 1 . . . A 9 ARG HD2 . 25597 1 102 . 1 1 9 9 ARG HD3 H 1 3.209 0.007 . 1 . . . A 9 ARG HD3 . 25597 1 103 . 1 1 9 9 ARG HE H 1 7.242 0.007 . 1 . . . A 9 ARG HE . 25597 1 104 . 1 1 9 9 ARG HH11 H 1 6.507 0.007 . 1 . . . A 9 ARG HH11 . 25597 1 105 . 1 1 9 9 ARG HH12 H 1 6.507 0.007 . 1 . . . A 9 ARG HH12 . 25597 1 106 . 1 1 9 9 ARG HH21 H 1 6.911 0.007 . 1 . . . A 9 ARG HH21 . 25597 1 107 . 1 1 9 9 ARG HH22 H 1 6.911 0.007 . 1 . . . A 9 ARG HH22 . 25597 1 108 . 1 1 9 9 ARG C C 13 174.005 0.10 . 1 . . . A 9 ARG C . 25597 1 109 . 1 1 9 9 ARG CA C 13 53.858 0.10 . 1 . . . A 9 ARG CA . 25597 1 110 . 1 1 9 9 ARG CB C 13 30.116 0.10 . 1 . . . A 9 ARG CB . 25597 1 111 . 1 1 9 9 ARG CG C 13 27.094 0.10 . 1 . . . A 9 ARG CG . 25597 1 112 . 1 1 9 9 ARG CD C 13 43.339 0.10 . 1 . . . A 9 ARG CD . 25597 1 113 . 1 1 9 9 ARG CZ C 13 159.447 0.10 . 1 . . . A 9 ARG CZ . 25597 1 114 . 1 1 9 9 ARG N N 15 126.054 0.07 . 1 . . . A 9 ARG N . 25597 1 115 . 1 1 9 9 ARG NE N 15 84.48 0.07 . 1 . . . A 9 ARG NE . 25597 1 116 . 1 1 9 9 ARG NH1 N 15 71.05 0.07 . 2 . . . A 9 ARG NH1 . 25597 1 117 . 1 1 9 9 ARG NH2 N 15 71.99 0.07 . 2 . . . A 9 ARG NH2 . 25597 1 118 . 1 1 10 10 PRO HA H 1 4.398 0.007 . 1 . . . A 10 PRO HA . 25597 1 119 . 1 1 10 10 PRO HB2 H 1 1.856 0.007 . 2 . . . A 10 PRO HB2 . 25597 1 120 . 1 1 10 10 PRO HB3 H 1 2.294 0.007 . 2 . . . A 10 PRO HB3 . 25597 1 121 . 1 1 10 10 PRO HG2 H 1 2.004 0.007 . 2 . . . A 10 PRO HG2 . 25597 1 122 . 1 1 10 10 PRO HG3 H 1 1.730 0.007 . 2 . . . A 10 PRO HG3 . 25597 1 123 . 1 1 10 10 PRO HD2 H 1 3.829 0.007 . 2 . . . A 10 PRO HD2 . 25597 1 124 . 1 1 10 10 PRO HD3 H 1 3.650 0.007 . 2 . . . A 10 PRO HD3 . 25597 1 125 . 1 1 11 11 LYS H H 1 8.520 0.007 . 1 . . . A 11 LYS H . 25597 1 126 . 1 1 11 11 LYS HA H 1 4.284 0.007 . 1 . . . A 11 LYS HA . 25597 1 127 . 1 1 11 11 LYS HB2 H 1 1.753 0.007 . 2 . . . A 11 LYS HB2 . 25597 1 128 . 1 1 11 11 LYS HB3 H 1 1.821 0.007 . 2 . . . A 11 LYS HB3 . 25597 1 129 . 1 1 11 11 LYS HG2 H 1 1.433 0.007 . 2 . . . A 11 LYS HG2 . 25597 1 130 . 1 1 11 11 LYS HG3 H 1 1.474 0.007 . 2 . . . A 11 LYS HG3 . 25597 1 131 . 1 1 11 11 LYS HD2 H 1 1.695 0.007 . 1 . . . A 11 LYS HD2 . 25597 1 132 . 1 1 11 11 LYS HD3 H 1 1.695 0.007 . 1 . . . A 11 LYS HD3 . 25597 1 133 . 1 1 11 11 LYS HE2 H 1 3.009 0.007 . 1 . . . A 11 LYS HE2 . 25597 1 134 . 1 1 11 11 LYS HE3 H 1 3.009 0.007 . 1 . . . A 11 LYS HE3 . 25597 1 135 . 1 1 11 11 LYS HZ1 H 1 7.580 0.007 . 1 . . . A 11 LYS HZ1 . 25597 1 136 . 1 1 11 11 LYS HZ2 H 1 7.580 0.007 . 1 . . . A 11 LYS HZ2 . 25597 1 137 . 1 1 11 11 LYS HZ3 H 1 7.580 0.007 . 1 . . . A 11 LYS HZ3 . 25597 1 138 . 1 1 12 12 LEU H H 1 8.481 0.007 . 1 . . . A 12 LEU H . 25597 1 139 . 1 1 12 12 LEU HA H 1 4.341 0.007 . 1 . . . A 12 LEU HA . 25597 1 140 . 1 1 12 12 LEU HB2 H 1 1.605 0.007 . 1 . . . A 12 LEU HB2 . 25597 1 141 . 1 1 12 12 LEU HB3 H 1 1.605 0.007 . 1 . . . A 12 LEU HB3 . 25597 1 142 . 1 1 12 12 LEU HG H 1 1.656 0.007 . 1 . . . A 12 LEU HG . 25597 1 143 . 1 1 12 12 LEU HD11 H 1 0.868 0.007 . 2 . . . A 12 LEU HD11 . 25597 1 144 . 1 1 12 12 LEU HD12 H 1 0.868 0.007 . 2 . . . A 12 LEU HD12 . 25597 1 145 . 1 1 12 12 LEU HD13 H 1 0.868 0.007 . 2 . . . A 12 LEU HD13 . 25597 1 146 . 1 1 12 12 LEU HD21 H 1 0.932 0.007 . 2 . . . A 12 LEU HD21 . 25597 1 147 . 1 1 12 12 LEU HD22 H 1 0.932 0.007 . 2 . . . A 12 LEU HD22 . 25597 1 148 . 1 1 12 12 LEU HD23 H 1 0.932 0.007 . 2 . . . A 12 LEU HD23 . 25597 1 149 . 1 1 12 12 LEU N N 15 123.681 0.07 . 1 . . . A 12 LEU N . 25597 1 150 . 1 1 13 13 LYS H H 1 7.938 0.007 . 1 . . . A 13 LYS H . 25597 1 151 . 1 1 13 13 LYS HA H 1 4.126 0.007 . 1 . . . A 13 LYS HA . 25597 1 152 . 1 1 13 13 LYS HB2 H 1 1.717 0.007 . 2 . . . A 13 LYS HB2 . 25597 1 153 . 1 1 13 13 LYS HB3 H 1 1.796 0.007 . 2 . . . A 13 LYS HB3 . 25597 1 154 . 1 1 13 13 LYS HG2 H 1 1.376 0.007 . 1 . . . A 13 LYS HG2 . 25597 1 155 . 1 1 13 13 LYS HD2 H 1 1.673 0.007 . 1 . . . A 13 LYS HD2 . 25597 1 156 . 1 1 13 13 LYS HD3 H 1 1.673 0.007 . 1 . . . A 13 LYS HD3 . 25597 1 157 . 1 1 13 13 LYS HE2 H 1 2.991 0.007 . 1 . . . A 13 LYS HE2 . 25597 1 158 . 1 1 13 13 LYS HE3 H 1 2.991 0.007 . 1 . . . A 13 LYS HE3 . 25597 1 159 . 1 1 13 13 LYS HZ1 H 1 7.580 0.007 . 1 . . . A 13 LYS HZ1 . 25597 1 160 . 1 1 13 13 LYS HZ2 H 1 7.580 0.007 . 1 . . . A 13 LYS HZ2 . 25597 1 161 . 1 1 13 13 LYS HZ3 H 1 7.580 0.007 . 1 . . . A 13 LYS HZ3 . 25597 1 stop_ save_