data_34847 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34847 _Entry.Title ; NMR solution structure of C-terminal domain of CDNF ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2023-08-22 _Entry.Accession_date 2023-08-22 _Entry.Last_release_date 2023-11-15 _Entry.Original_release_date 2023-11-15 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _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 H. Tossavainen H. . . . 34847 2 P. Permi P. . . . 34847 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'SIGNALING PROTEIN' . 34847 'neurotrophic factor' . 34847 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34847 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 43 34847 '15N chemical shifts' 6 34847 '1H chemical shifts' 62 34847 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 . . 2024-09-05 . original BMRB . 34847 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 8QAJ 'BMRB Entry Tracking System' 34847 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34847 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; NMR solution structure of C-terminal domain of CDNF ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD 0353 _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 H. Tossavainen H. . . . 34847 1 2 P. Permi P. . . . 34847 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34847 _Assembly.ID 1 _Assembly.Name 'Cerebral dopamine neurotrophic factor' _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 . _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 unit_1 1 $entity_1 A A yes . . . . . . 34847 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34847 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _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 ; GSHMKYEKTLDLASVDLRKM RVAELKQILHSWGEECRACA EKTDYVNLIQELAPKYAATH PKTEL ; _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 no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 65 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 7472.620 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'GSHM expression artefact' _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'ARMET-like protein 1' common 34847 1 'Conserved dopamine neurotrophic factor' common 34847 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 1 123 GLY . 34847 1 2 124 SER . 34847 1 3 125 HIS . 34847 1 4 126 MET . 34847 1 5 127 LYS . 34847 1 6 128 TYR . 34847 1 7 129 GLU . 34847 1 8 130 LYS . 34847 1 9 131 THR . 34847 1 10 132 LEU . 34847 1 11 133 ASP . 34847 1 12 134 LEU . 34847 1 13 135 ALA . 34847 1 14 136 SER . 34847 1 15 137 VAL . 34847 1 16 138 ASP . 34847 1 17 139 LEU . 34847 1 18 140 ARG . 34847 1 19 141 LYS . 34847 1 20 142 MET . 34847 1 21 143 ARG . 34847 1 22 144 VAL . 34847 1 23 145 ALA . 34847 1 24 146 GLU . 34847 1 25 147 LEU . 34847 1 26 148 LYS . 34847 1 27 149 GLN . 34847 1 28 150 ILE . 34847 1 29 151 LEU . 34847 1 30 152 HIS . 34847 1 31 153 SER . 34847 1 32 154 TRP . 34847 1 33 155 GLY . 34847 1 34 156 GLU . 34847 1 35 157 GLU . 34847 1 36 158 CYS . 34847 1 37 159 ARG . 34847 1 38 160 ALA . 34847 1 39 161 CYS . 34847 1 40 162 ALA . 34847 1 41 163 GLU . 34847 1 42 164 LYS . 34847 1 43 165 THR . 34847 1 44 166 ASP . 34847 1 45 167 TYR . 34847 1 46 168 VAL . 34847 1 47 169 ASN . 34847 1 48 170 LEU . 34847 1 49 171 ILE . 34847 1 50 172 GLN . 34847 1 51 173 GLU . 34847 1 52 174 LEU . 34847 1 53 175 ALA . 34847 1 54 176 PRO . 34847 1 55 177 LYS . 34847 1 56 178 TYR . 34847 1 57 179 ALA . 34847 1 58 180 ALA . 34847 1 59 181 THR . 34847 1 60 182 HIS . 34847 1 61 183 PRO . 34847 1 62 184 LYS . 34847 1 63 185 THR . 34847 1 64 186 GLU . 34847 1 65 187 LEU . 34847 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 34847 1 . SER 2 2 34847 1 . HIS 3 3 34847 1 . MET 4 4 34847 1 . LYS 5 5 34847 1 . TYR 6 6 34847 1 . GLU 7 7 34847 1 . LYS 8 8 34847 1 . THR 9 9 34847 1 . LEU 10 10 34847 1 . ASP 11 11 34847 1 . LEU 12 12 34847 1 . ALA 13 13 34847 1 . SER 14 14 34847 1 . VAL 15 15 34847 1 . ASP 16 16 34847 1 . LEU 17 17 34847 1 . ARG 18 18 34847 1 . LYS 19 19 34847 1 . MET 20 20 34847 1 . ARG 21 21 34847 1 . VAL 22 22 34847 1 . ALA 23 23 34847 1 . GLU 24 24 34847 1 . LEU 25 25 34847 1 . LYS 26 26 34847 1 . GLN 27 27 34847 1 . ILE 28 28 34847 1 . LEU 29 29 34847 1 . HIS 30 30 34847 1 . SER 31 31 34847 1 . TRP 32 32 34847 1 . GLY 33 33 34847 1 . GLU 34 34 34847 1 . GLU 35 35 34847 1 . CYS 36 36 34847 1 . ARG 37 37 34847 1 . ALA 38 38 34847 1 . CYS 39 39 34847 1 . ALA 40 40 34847 1 . GLU 41 41 34847 1 . LYS 42 42 34847 1 . THR 43 43 34847 1 . ASP 44 44 34847 1 . TYR 45 45 34847 1 . VAL 46 46 34847 1 . ASN 47 47 34847 1 . LEU 48 48 34847 1 . ILE 49 49 34847 1 . GLN 50 50 34847 1 . GLU 51 51 34847 1 . LEU 52 52 34847 1 . ALA 53 53 34847 1 . PRO 54 54 34847 1 . LYS 55 55 34847 1 . TYR 56 56 34847 1 . ALA 57 57 34847 1 . ALA 58 58 34847 1 . THR 59 59 34847 1 . HIS 60 60 34847 1 . PRO 61 61 34847 1 . LYS 62 62 34847 1 . THR 63 63 34847 1 . GLU 64 64 34847 1 . LEU 65 65 34847 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 34847 _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 $entity_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . 'CDNF, ARMETL1' . 34847 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 34847 _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 $entity_1 . 'recombinant technology' 'Escherichia coli' . . 562 Escherichia coli . . . . . . . . . . 34847 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34847 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1 mM [U-13C; U-15N] C-CDNF, 20 mM sodium phosphate, 50 mM sodium chloride, 93% H2O/7% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '93% H2O/7% 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 C-CDNF '[U-13C; U-15N]' . . 1 $entity_1 . . 1 . . mM . . . . 34847 1 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 34847 1 3 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 34847 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 34847 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.15 . M 34847 1 pH 6.5 . pH 34847 1 pressure 1 . atm 34847 1 temperature 298 . K 34847 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34847 _Software.ID 1 _Software.Type . _Software.Name TopSpin _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 34847 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 34847 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34847 _Software.ID 2 _Software.Type . _Software.Name 'CcpNmr Analysis' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 34847 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 34847 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34847 _Software.ID 3 _Software.Type . _Software.Name CYANA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 34847 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 34847 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 34847 _Software.ID 4 _Software.Type . _Software.Name Amber _Software.Version . _Software.DOI . _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' . . 34847 4 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 34847 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 34847 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 34847 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 34847 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . 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_1 Varian INOVA . 600 . . . 34847 1 2 NMR_spectrometer_2 Varian INOVA . 800 . . . 34847 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 34847 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 34847 1 2 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 34847 1 3 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 34847 1 4 '3D HN(COCA)CB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34847 1 5 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34847 1 6 '3D HNCA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34847 1 7 '3D HN(CO)CA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34847 1 8 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34847 1 9 '3D HCACO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 34847 1 10 '3D C(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34847 1 11 '3D H(CCO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34847 1 12 '2D (HB)CB(CGCD)HD' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34847 1 13 '2D (HB)CB(CGCDCE)HE' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34847 1 14 '3D HCCH-COSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 34847 1 15 '3D HCCmHm-TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 34847 1 16 '3D 1H-13C NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 34847 1 17 '3D 1H-15N NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 34847 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 34847 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _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 0.000 internal indirect 0.251449530 . . . . . 34847 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 34847 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.101329118 . . . . . 34847 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 34847 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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 $chem_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-15N HSQC' . . . 34847 1 2 '2D 1H-13C HSQC aliphatic' . . . 34847 1 3 '2D 1H-13C HSQC aromatic' . . . 34847 1 4 '3D HN(COCA)CB' . . . 34847 1 5 '3D HNCACB' . . . 34847 1 6 '3D HNCA' . . . 34847 1 7 '3D HN(CO)CA' . . . 34847 1 8 '3D HNCO' . . . 34847 1 9 '3D HCACO' . . . 34847 1 10 '3D C(CO)NH' . . . 34847 1 11 '3D H(CCO)NH' . . . 34847 1 12 '2D (HB)CB(CGCD)HD' . . . 34847 1 13 '2D (HB)CB(CGCDCE)HE' . . . 34847 1 14 '3D HCCH-COSY' . . . 34847 1 15 '3D HCCmHm-TOCSY' . . . 34847 1 16 '3D 1H-13C NOESY' . . . 34847 1 17 '3D 1H-15N NOESY' . . . 34847 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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.Ambiguity_set_ID _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 2 2 SER HA H 1 4.552 0.001 . 1 . . . . A 124 SER HA . 34847 1 2 . 1 . 1 2 2 SER HB2 H 1 3.905 0.002 . 1 . . . . A 124 SER HB2 . 34847 1 3 . 1 . 1 2 2 SER HB3 H 1 3.905 0.002 . 1 . . . . A 124 SER HB3 . 34847 1 4 . 1 . 1 2 2 SER CA C 13 59.715 0.013 . 1 . . . . A 124 SER CA . 34847 1 5 . 1 . 1 2 2 SER CB C 13 65.272 0.02 . 1 . . . . A 124 SER CB . 34847 1 6 . 1 . 1 3 3 HIS HA H 1 4.709 0.003 . 1 . . . . A 125 HIS HA . 34847 1 7 . 1 . 1 3 3 HIS HB2 H 1 3.205 0 . 2 . . . . A 125 HIS HB2 . 34847 1 8 . 1 . 1 3 3 HIS HB3 H 1 3.144 0.007 . 2 . . . . A 125 HIS HB3 . 34847 1 9 . 1 . 1 3 3 HIS HD2 H 1 7.084 0 . 1 . . . . A 125 HIS HD2 . 34847 1 10 . 1 . 1 3 3 HIS C C 13 175.128 0 . 1 . . . . A 125 HIS C . 34847 1 11 . 1 . 1 3 3 HIS CA C 13 57.718 0.033 . 1 . . . . A 125 HIS CA . 34847 1 12 . 1 . 1 3 3 HIS CB C 13 32.024 0.008 . 1 . . . . A 125 HIS CB . 34847 1 13 . 1 . 1 3 3 HIS CD2 C 13 121.306 0 . 1 . . . . A 125 HIS CD2 . 34847 1 14 . 1 . 1 4 4 MET HE1 H 1 2.122 0 . 1 . . . . A 126 MET HE1 . 34847 1 15 . 1 . 1 4 4 MET HE2 H 1 2.122 0 . 1 . . . . A 126 MET HE2 . 34847 1 16 . 1 . 1 4 4 MET HE3 H 1 2.122 0 . 1 . . . . A 126 MET HE3 . 34847 1 17 . 1 . 1 4 4 MET CE C 13 18.298 0 . 1 . . . . A 126 MET CE . 34847 1 18 . 1 . 1 5 5 LYS HA H 1 4.333 0.004 . 1 . . . . A 127 LYS HA . 34847 1 19 . 1 . 1 5 5 LYS HB2 H 1 1.76 0.001 . 2 . . . . A 127 LYS HB2 . 34847 1 20 . 1 . 1 5 5 LYS HB3 H 1 1.734 0.001 . 2 . . . . A 127 LYS HB3 . 34847 1 21 . 1 . 1 5 5 LYS HG2 H 1 1.383 0 . 2 . . . . A 127 LYS HG2 . 34847 1 22 . 1 . 1 5 5 LYS HG3 H 1 1.316 0.001 . 2 . . . . A 127 LYS HG3 . 34847 1 23 . 1 . 1 5 5 LYS HD2 H 1 1.696 0.001 . 1 . . . . A 127 LYS HD2 . 34847 1 24 . 1 . 1 5 5 LYS HD3 H 1 1.696 0.001 . 1 . . . . A 127 LYS HD3 . 34847 1 25 . 1 . 1 5 5 LYS HE2 H 1 3.025 0 . 1 . . . . A 127 LYS HE2 . 34847 1 26 . 1 . 1 5 5 LYS HE3 H 1 3.025 0 . 1 . . . . A 127 LYS HE3 . 34847 1 27 . 1 . 1 5 5 LYS C C 13 175.943 0 . 1 . . . . A 127 LYS C . 34847 1 28 . 1 . 1 5 5 LYS CA C 13 57.583 0.123 . 1 . . . . A 127 LYS CA . 34847 1 29 . 1 . 1 5 5 LYS CB C 13 34.475 0.091 . 1 . . . . A 127 LYS CB . 34847 1 30 . 1 . 1 5 5 LYS CG C 13 26.012 0.052 . 1 . . . . A 127 LYS CG . 34847 1 31 . 1 . 1 5 5 LYS CD C 13 30.482 0.053 . 1 . . . . A 127 LYS CD . 34847 1 32 . 1 . 1 5 5 LYS CE C 13 43.612 0 . 1 . . . . A 127 LYS CE . 34847 1 33 . 1 . 1 6 6 TYR H H 1 8.303 0.004 . 1 . . . . A 128 TYR H . 34847 1 34 . 1 . 1 6 6 TYR HA H 1 4.657 0.004 . 1 . . . . A 128 TYR HA . 34847 1 35 . 1 . 1 6 6 TYR HB2 H 1 3.124 0.006 . 2 . . . . A 128 TYR HB2 . 34847 1 36 . 1 . 1 6 6 TYR HB3 H 1 2.971 0.003 . 2 . . . . A 128 TYR HB3 . 34847 1 37 . 1 . 1 6 6 TYR HD1 H 1 7.159 0.016 . 1 . . . . A 128 TYR HD1 . 34847 1 38 . 1 . 1 6 6 TYR HD2 H 1 7.159 0.016 . 1 . . . . A 128 TYR HD2 . 34847 1 39 . 1 . 1 6 6 TYR HE1 H 1 6.852 0.028 . 1 . . . . A 128 TYR HE1 . 34847 1 40 . 1 . 1 6 6 TYR HE2 H 1 6.852 0.028 . 1 . . . . A 128 TYR HE2 . 34847 1 41 . 1 . 1 6 6 TYR C C 13 175.56 0.049 . 1 . . . . A 128 TYR C . 34847 1 42 . 1 . 1 6 6 TYR CA C 13 59.049 0.114 . 1 . . . . A 128 TYR CA . 34847 1 43 . 1 . 1 6 6 TYR CB C 13 40.12 0.098 . 1 . . . . A 128 TYR CB . 34847 1 44 . 1 . 1 6 6 TYR CD1 C 13 134.659 0 . 1 . . . . A 128 TYR CD1 . 34847 1 45 . 1 . 1 6 6 TYR CD2 C 13 134.659 0 . 1 . . . . A 128 TYR CD2 . 34847 1 46 . 1 . 1 6 6 TYR CE1 C 13 119.418 0 . 1 . . . . A 128 TYR CE1 . 34847 1 47 . 1 . 1 6 6 TYR CE2 C 13 119.418 0 . 1 . . . . A 128 TYR CE2 . 34847 1 48 . 1 . 1 6 6 TYR N N 15 120.942 0.066 . 1 . . . . A 128 TYR N . 34847 1 49 . 1 . 1 7 7 GLU H H 1 8.395 0.005 . 1 . . . . A 129 GLU H . 34847 1 50 . 1 . 1 7 7 GLU HA H 1 4.368 0.003 . 1 . . . . A 129 GLU HA . 34847 1 51 . 1 . 1 7 7 GLU HB2 H 1 2.102 0 . 2 . . . . A 129 GLU HB2 . 34847 1 52 . 1 . 1 7 7 GLU HB3 H 1 1.989 0 . 2 . . . . A 129 GLU HB3 . 34847 1 53 . 1 . 1 7 7 GLU HG2 H 1 2.32 0.005 . 1 . . . . A 129 GLU HG2 . 34847 1 54 . 1 . 1 7 7 GLU HG3 H 1 2.32 0.005 . 1 . . . . A 129 GLU HG3 . 34847 1 55 . 1 . 1 7 7 GLU C C 13 176.035 0 . 1 . . . . A 129 GLU C . 34847 1 56 . 1 . 1 7 7 GLU CA C 13 57.687 0.102 . 1 . . . . A 129 GLU CA . 34847 1 57 . 1 . 1 7 7 GLU CB C 13 31.93 0.099 . 1 . . . . A 129 GLU CB . 34847 1 58 . 1 . 1 7 7 GLU CG C 13 37.547 0.053 . 1 . . . . A 129 GLU CG . 34847 1 59 . 1 . 1 7 7 GLU N N 15 122.426 0.024 . 1 . . . . A 129 GLU N . 34847 1 60 . 1 . 1 8 8 LYS H H 1 8.344 0.003 . 1 . . . . A 130 LYS H . 34847 1 61 . 1 . 1 8 8 LYS HA H 1 4.432 0.002 . 1 . . . . A 130 LYS HA . 34847 1 62 . 1 . 1 8 8 LYS HB2 H 1 1.915 0.003 . 2 . . . . A 130 LYS HB2 . 34847 1 63 . 1 . 1 8 8 LYS HB3 H 1 1.847 0 . 2 . . . . A 130 LYS HB3 . 34847 1 64 . 1 . 1 8 8 LYS HG2 H 1 1.522 0 . 2 . . . . A 130 LYS HG2 . 34847 1 65 . 1 . 1 8 8 LYS HG3 H 1 1.475 0.002 . 2 . . . . A 130 LYS HG3 . 34847 1 66 . 1 . 1 8 8 LYS HE2 H 1 3.071 0.003 . 1 . . . . A 130 LYS HE2 . 34847 1 67 . 1 . 1 8 8 LYS HE3 H 1 3.071 0.003 . 1 . . . . A 130 LYS HE3 . 34847 1 68 . 1 . 1 8 8 LYS C C 13 176.448 0.005 . 1 . . . . A 130 LYS C . 34847 1 69 . 1 . 1 8 8 LYS CA C 13 57.791 0.11 . 1 . . . . A 130 LYS CA . 34847 1 70 . 1 . 1 8 8 LYS CB C 13 34.243 0.095 . 1 . . . . A 130 LYS CB . 34847 1 71 . 1 . 1 8 8 LYS CG C 13 26.162 0.004 . 1 . . . . A 130 LYS CG . 34847 1 72 . 1 . 1 8 8 LYS CD C 13 30.558 0 . 1 . . . . A 130 LYS CD . 34847 1 73 . 1 . 1 8 8 LYS CE C 13 43.639 0 . 1 . . . . A 130 LYS CE . 34847 1 74 . 1 . 1 8 8 LYS N N 15 121.322 0.05 . 1 . . . . A 130 LYS N . 34847 1 75 . 1 . 1 9 9 THR H H 1 8.187 0.004 . 1 . . . . A 131 THR H . 34847 1 76 . 1 . 1 9 9 THR HA H 1 4.427 0.002 . 1 . . . . A 131 THR HA . 34847 1 77 . 1 . 1 9 9 THR HB H 1 4.272 0.001 . 1 . . . . A 131 THR HB . 34847 1 78 . 1 . 1 9 9 THR HG21 H 1 1.292 0 . 1 . . . . A 131 THR HG21 . 34847 1 79 . 1 . 1 9 9 THR HG22 H 1 1.292 0 . 1 . . . . A 131 THR HG22 . 34847 1 80 . 1 . 1 9 9 THR HG23 H 1 1.292 0 . 1 . . . . A 131 THR HG23 . 34847 1 81 . 1 . 1 9 9 THR C C 13 174.201 0 . 1 . . . . A 131 THR C . 34847 1 82 . 1 . 1 9 9 THR CA C 13 63.345 0.046 . 1 . . . . A 131 THR CA . 34847 1 83 . 1 . 1 9 9 THR CB C 13 71.261 0.078 . 1 . . . . A 131 THR CB . 34847 1 84 . 1 . 1 9 9 THR CG2 C 13 23.113 0.069 . 1 . . . . A 131 THR CG2 . 34847 1 85 . 1 . 1 9 9 THR N N 15 114.902 0.074 . 1 . . . . A 131 THR N . 34847 1 86 . 1 . 1 10 10 LEU H H 1 8.413 0.003 . 1 . . . . A 132 LEU H . 34847 1 87 . 1 . 1 10 10 LEU HA H 1 4.399 0.003 . 1 . . . . A 132 LEU HA . 34847 1 88 . 1 . 1 10 10 LEU HB2 H 1 1.73 0.005 . 2 . . . . A 132 LEU HB2 . 34847 1 89 . 1 . 1 10 10 LEU HB3 H 1 1.684 0.008 . 2 . . . . A 132 LEU HB3 . 34847 1 90 . 1 . 1 10 10 LEU HG H 1 1.594 0.001 . 1 . . . . A 132 LEU HG . 34847 1 91 . 1 . 1 10 10 LEU HD11 H 1 0.933 0 . 2 . . . . A 132 LEU HD11 . 34847 1 92 . 1 . 1 10 10 LEU HD12 H 1 0.933 0 . 2 . . . . A 132 LEU HD12 . 34847 1 93 . 1 . 1 10 10 LEU HD13 H 1 0.933 0 . 2 . . . . A 132 LEU HD13 . 34847 1 94 . 1 . 1 10 10 LEU HD21 H 1 0.929 0.003 . 2 . . . . A 132 LEU HD21 . 34847 1 95 . 1 . 1 10 10 LEU HD22 H 1 0.929 0.003 . 2 . . . . A 132 LEU HD22 . 34847 1 96 . 1 . 1 10 10 LEU HD23 H 1 0.929 0.003 . 2 . . . . A 132 LEU HD23 . 34847 1 97 . 1 . 1 10 10 LEU C C 13 175.758 0.028 . 1 . . . . A 132 LEU C . 34847 1 98 . 1 . 1 10 10 LEU CA C 13 56.526 0.104 . 1 . . . . A 132 LEU CA . 34847 1 99 . 1 . 1 10 10 LEU CB C 13 44.367 0.088 . 1 . . . . A 132 LEU CB . 34847 1 100 . 1 . 1 10 10 LEU CG C 13 28.477 0.04 . 1 . . . . A 132 LEU CG . 34847 1 101 . 1 . 1 10 10 LEU CD1 C 13 25.852 0 . 2 . . . . A 132 LEU CD1 . 34847 1 102 . 1 . 1 10 10 LEU CD2 C 13 26.182 0 . 2 . . . . A 132 LEU CD2 . 34847 1 103 . 1 . 1 10 10 LEU N N 15 124.59 0.057 . 1 . . . . A 132 LEU N . 34847 1 104 . 1 . 1 11 11 ASP H H 1 8.496 0.003 . 1 . . . . A 133 ASP H . 34847 1 105 . 1 . 1 11 11 ASP HA H 1 4.883 0.004 . 1 . . . . A 133 ASP HA . 34847 1 106 . 1 . 1 11 11 ASP HB2 H 1 2.929 0.004 . 2 . . . . A 133 ASP HB2 . 34847 1 107 . 1 . 1 11 11 ASP HB3 H 1 2.675 0.004 . 2 . . . . A 133 ASP HB3 . 34847 1 108 . 1 . 1 11 11 ASP C C 13 176.825 0 . 1 . . . . A 133 ASP C . 34847 1 109 . 1 . 1 11 11 ASP CA C 13 54.251 0.187 . 1 . . . . A 133 ASP CA . 34847 1 110 . 1 . 1 11 11 ASP CB C 13 42.254 0.138 . 1 . . . . A 133 ASP CB . 34847 1 111 . 1 . 1 11 11 ASP N N 15 123.279 0.059 . 1 . . . . A 133 ASP N . 34847 1 stop_ save_