data_34682 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34682 _Entry.Title ; Three-dimensional structure of the PGAM5 C12S mutant TMD ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-11-17 _Entry.Accession_date 2021-11-17 _Entry.Last_release_date 2022-04-26 _Entry.Original_release_date 2022-04-26 _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 M. Silber M. . . . 34682 2 C. Muhle-Goll C. . . . 34682 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'MEMBRANE PROTEIN' . 34682 MITOCHONDRIA . 34682 PARL . 34682 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34682 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 83 34682 '15N chemical shifts' 34 34682 '1H chemical shifts' 188 34682 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 . . 2023-02-10 2021-11-17 update BMRB 'update entry citation' 34682 1 . . 2022-04-29 2021-11-17 original author 'original release' 34682 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 7QAO 'BMRB Entry Tracking System' 34682 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34682 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 35921890 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Cleavage of mitochondrial homeostasis regulator PGAM5 by the intramembrane protease PARL is governed by transmembrane helix dynamics and oligomeric state ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full 'The Journal of biological chemistry' _Citation.Journal_volume 298 _Citation.Journal_issue 9 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1083-351X _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 102321 _Citation.Page_last 102321 _Citation.Year 2022 _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 V. Siebert V. . . . 34682 1 2 M. Silber M. . . . 34682 1 3 E. Heuten E. . . . 34682 1 4 C. Muhle-Goll C. . . . 34682 1 5 M. Lemberg M. K. . . 34682 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34682 _Assembly.ID 1 _Assembly.Name 'Serine/threonine-protein phosphatase PGAM5, mitochondrial (E.C.3.1.3.16)' _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 . . . . . . 34682 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34682 _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 ; AFRQALQLAASGLAGGSAAV LFSAVAVGKPRAGGD ; _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 35 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number 3.1.3.16 _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3288.736 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _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 'Bcl-XL-binding protein v68' common 34682 1 'Phosphoglycerate mutase family member 5' common 34682 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 2 ALA . 34682 1 2 3 PHE . 34682 1 3 4 ARG . 34682 1 4 5 GLN . 34682 1 5 6 ALA . 34682 1 6 7 LEU . 34682 1 7 8 GLN . 34682 1 8 9 LEU . 34682 1 9 10 ALA . 34682 1 10 11 ALA . 34682 1 11 12 SER . 34682 1 12 13 GLY . 34682 1 13 14 LEU . 34682 1 14 15 ALA . 34682 1 15 16 GLY . 34682 1 16 17 GLY . 34682 1 17 18 SER . 34682 1 18 19 ALA . 34682 1 19 20 ALA . 34682 1 20 21 VAL . 34682 1 21 22 LEU . 34682 1 22 23 PHE . 34682 1 23 24 SER . 34682 1 24 25 ALA . 34682 1 25 26 VAL . 34682 1 26 27 ALA . 34682 1 27 28 VAL . 34682 1 28 29 GLY . 34682 1 29 30 LYS . 34682 1 30 31 PRO . 34682 1 31 32 ARG . 34682 1 32 33 ALA . 34682 1 33 34 GLY . 34682 1 34 35 GLY . 34682 1 35 36 ASP . 34682 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 . ALA 1 1 34682 1 . PHE 2 2 34682 1 . ARG 3 3 34682 1 . GLN 4 4 34682 1 . ALA 5 5 34682 1 . LEU 6 6 34682 1 . GLN 7 7 34682 1 . LEU 8 8 34682 1 . ALA 9 9 34682 1 . ALA 10 10 34682 1 . SER 11 11 34682 1 . GLY 12 12 34682 1 . LEU 13 13 34682 1 . ALA 14 14 34682 1 . GLY 15 15 34682 1 . GLY 16 16 34682 1 . SER 17 17 34682 1 . ALA 18 18 34682 1 . ALA 19 19 34682 1 . VAL 20 20 34682 1 . LEU 21 21 34682 1 . PHE 22 22 34682 1 . SER 23 23 34682 1 . ALA 24 24 34682 1 . VAL 25 25 34682 1 . ALA 26 26 34682 1 . VAL 27 27 34682 1 . GLY 28 28 34682 1 . LYS 29 29 34682 1 . PRO 30 30 34682 1 . ARG 31 31 34682 1 . ALA 32 32 34682 1 . GLY 33 33 34682 1 . GLY 34 34 34682 1 . ASP 35 35 34682 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 34682 _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 . . . . . . . . . . . . . 34682 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 34682 _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 . 'chemical synthesis' . . . . . . . . . . . . . . . . 34682 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34682 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.5 mM PGAM5 C12S, trifluoroethanol/water' _Sample.Aggregate_sample_number . _Sample.Solvent_system trifluoroethanol/water _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 'PGAM5 C12S' 'natural abundance' . . 1 $entity_1 . . 0.5 . . mM . . . . 34682 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 34682 _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' 1 . 'Not defined' 34682 1 pH 5.0 . pH 34682 1 pressure 1 . atm 34682 1 temperature 300 . K 34682 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34682 _Software.ID 1 _Software.Type . _Software.Name CNS _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger A. T. et.al.' . . 34682 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 34682 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34682 _Software.ID 2 _Software.Type . _Software.Name ARIA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Linge, O'Donoghue and Nilges" . . 34682 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 34682 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34682 _Software.ID 3 _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 . . 34682 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 34682 3 'peak picking' . 34682 3 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 34682 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _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 34682 _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 Bruker 'AVANCE III' . 600 . . . 34682 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 34682 _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-13C HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34682 1 2 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34682 1 3 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34682 1 4 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34682 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 34682 _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 H 1 TSP 'methyl protons' . . . . ppm 0.0 external direct 1 . . . . . 34682 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 34682 _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-13C HSQC' . . . 34682 1 2 '2D 1H-15N HSQC' . . . 34682 1 3 '2D 1H-1H TOCSY' . . . 34682 1 4 '2D 1H-1H NOESY' . . . 34682 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 1 1 ALA HA H 1 4.167 . . . . . . . A 2 ALA HA . 34682 1 2 . 1 . 1 1 1 ALA HB1 H 1 1.369 . . . . . . . A 2 ALA HB1 . 34682 1 3 . 1 . 1 1 1 ALA HB2 H 1 1.369 . . . . . . . A 2 ALA HB2 . 34682 1 4 . 1 . 1 1 1 ALA HB3 H 1 1.369 . . . . . . . A 2 ALA HB3 . 34682 1 5 . 1 . 1 1 1 ALA CA C 13 52.8 . . . . . . . A 2 ALA CA . 34682 1 6 . 1 . 1 1 1 ALA CB C 13 16.335 . . . . . . . A 2 ALA CB . 34682 1 7 . 1 . 1 1 1 ALA N N 15 128.937 . . . . . . . A 2 ALA N . 34682 1 8 . 1 . 1 2 2 PHE H H 1 7.388 . . . . . . . A 3 PHE H . 34682 1 9 . 1 . 1 2 2 PHE HA H 1 4.442 . . . . . . . A 3 PHE HA . 34682 1 10 . 1 . 1 2 2 PHE HB2 H 1 3.128 . . . . . . . A 3 PHE HB2 . 34682 1 11 . 1 . 1 2 2 PHE HB3 H 1 3.18 . . . . . . . A 3 PHE HB3 . 34682 1 12 . 1 . 1 2 2 PHE HD1 H 1 7.177 . . . . . . . A 3 PHE HD1 . 34682 1 13 . 1 . 1 2 2 PHE HD2 H 1 7.177 . . . . . . . A 3 PHE HD2 . 34682 1 14 . 1 . 1 2 2 PHE HE1 H 1 7.176 . . . . . . . A 3 PHE HE1 . 34682 1 15 . 1 . 1 2 2 PHE HE2 H 1 7.176 . . . . . . . A 3 PHE HE2 . 34682 1 16 . 1 . 1 2 2 PHE CA C 13 57.557 . . . . . . . A 3 PHE CA . 34682 1 17 . 1 . 1 2 2 PHE CB C 13 37.043 . . . . . . . A 3 PHE CB . 34682 1 18 . 1 . 1 2 2 PHE N N 15 114.359 . . . . . . . A 3 PHE N . 34682 1 19 . 1 . 1 3 3 ARG H H 1 7.469 . . . . . . . A 4 ARG H . 34682 1 20 . 1 . 1 3 3 ARG HA H 1 3.965 . . . . . . . A 4 ARG HA . 34682 1 21 . 1 . 1 3 3 ARG HB2 H 1 1.811 . . . . . . . A 4 ARG HB2 . 34682 1 22 . 1 . 1 3 3 ARG HB3 H 1 1.807 . . . . . . . A 4 ARG HB3 . 34682 1 23 . 1 . 1 3 3 ARG HG2 H 1 1.558 . . . . . . . A 4 ARG HG2 . 34682 1 24 . 1 . 1 3 3 ARG HG3 H 1 1.591 . . . . . . . A 4 ARG HG3 . 34682 1 25 . 1 . 1 3 3 ARG HD2 H 1 3.179 . . . . . . . A 4 ARG HD2 . 34682 1 26 . 1 . 1 3 3 ARG HD3 H 1 3.177 . . . . . . . A 4 ARG HD3 . 34682 1 27 . 1 . 1 3 3 ARG CA C 13 57.783 . . . . . . . A 4 ARG CA . 34682 1 28 . 1 . 1 3 3 ARG CB C 13 28.325 . . . . . . . A 4 ARG CB . 34682 1 29 . 1 . 1 3 3 ARG CG C 13 25.999 . . . . . . . A 4 ARG CG . 34682 1 30 . 1 . 1 3 3 ARG CD C 13 41.704 . . . . . . . A 4 ARG CD . 34682 1 31 . 1 . 1 3 3 ARG N N 15 118.876 . . . . . . . A 4 ARG N . 34682 1 32 . 1 . 1 4 4 GLN H H 1 7.893 . . . . . . . A 5 GLN H . 34682 1 33 . 1 . 1 4 4 GLN HA H 1 4.117 . . . . . . . A 5 GLN HA . 34682 1 34 . 1 . 1 4 4 GLN HB2 H 1 2.152 . . . . . . . A 5 GLN HB2 . 34682 1 35 . 1 . 1 4 4 GLN HB3 H 1 2.152 . . . . . . . A 5 GLN HB3 . 34682 1 36 . 1 . 1 4 4 GLN HG2 H 1 2.382 . . . . . . . A 5 GLN HG2 . 34682 1 37 . 1 . 1 4 4 GLN HG3 H 1 2.382 . . . . . . . A 5 GLN HG3 . 34682 1 38 . 1 . 1 4 4 GLN CA C 13 57.554 . . . . . . . A 5 GLN CA . 34682 1 39 . 1 . 1 4 4 GLN CB C 13 27.029 . . . . . . . A 5 GLN CB . 34682 1 40 . 1 . 1 4 4 GLN CG C 13 32.733 . . . . . . . A 5 GLN CG . 34682 1 41 . 1 . 1 4 4 GLN N N 15 117.7 . . . . . . . A 5 GLN N . 34682 1 42 . 1 . 1 5 5 ALA H H 1 7.77 . . . . . . . A 6 ALA H . 34682 1 43 . 1 . 1 5 5 ALA HA H 1 4.106 . . . . . . . A 6 ALA HA . 34682 1 44 . 1 . 1 5 5 ALA HB1 H 1 1.513 . . . . . . . A 6 ALA HB1 . 34682 1 45 . 1 . 1 5 5 ALA HB2 H 1 1.513 . . . . . . . A 6 ALA HB2 . 34682 1 46 . 1 . 1 5 5 ALA HB3 H 1 1.513 . . . . . . . A 6 ALA HB3 . 34682 1 47 . 1 . 1 5 5 ALA CA C 13 53.814 . . . . . . . A 6 ALA CA . 34682 1 48 . 1 . 1 5 5 ALA CB C 13 16.367 . . . . . . . A 6 ALA CB . 34682 1 49 . 1 . 1 5 5 ALA N N 15 121.548 . . . . . . . A 6 ALA N . 34682 1 50 . 1 . 1 6 6 LEU H H 1 7.891 . . . . . . . A 7 LEU H . 34682 1 51 . 1 . 1 6 6 LEU HA H 1 4.123 . . . . . . . A 7 LEU HA . 34682 1 52 . 1 . 1 6 6 LEU HB2 H 1 1.784 . . . . . . . A 7 LEU HB2 . 34682 1 53 . 1 . 1 6 6 LEU HB3 H 1 1.642 . . . . . . . A 7 LEU HB3 . 34682 1 54 . 1 . 1 6 6 LEU CA C 13 56.606 . . . . . . . A 7 LEU CA . 34682 1 55 . 1 . 1 6 6 LEU CB C 13 40.48 . . . . . . . A 7 LEU CB . 34682 1 56 . 1 . 1 6 6 LEU N N 15 117.653 . . . . . . . A 7 LEU N . 34682 1 57 . 1 . 1 7 7 GLN H H 1 7.848 . . . . . . . A 8 GLN H . 34682 1 58 . 1 . 1 7 7 GLN HA H 1 4.023 . . . . . . . A 8 GLN HA . 34682 1 59 . 1 . 1 7 7 GLN HB2 H 1 2.165 . . . . . . . A 8 GLN HB2 . 34682 1 60 . 1 . 1 7 7 GLN HB3 H 1 2.228 . . . . . . . A 8 GLN HB3 . 34682 1 61 . 1 . 1 7 7 GLN HG2 H 1 2.36 . . . . . . . A 8 GLN HG2 . 34682 1 62 . 1 . 1 7 7 GLN HG3 H 1 2.502 . . . . . . . A 8 GLN HG3 . 34682 1 63 . 1 . 1 7 7 GLN CA C 13 57.7 . . . . . . . A 8 GLN CA . 34682 1 64 . 1 . 1 7 7 GLN CB C 13 27.039 . . . . . . . A 8 GLN CB . 34682 1 65 . 1 . 1 7 7 GLN CG C 13 32.618 . . . . . . . A 8 GLN CG . 34682 1 66 . 1 . 1 7 7 GLN N N 15 117.304 . . . . . . . A 8 GLN N . 34682 1 67 . 1 . 1 8 8 LEU H H 1 8.107 . . . . . . . A 9 LEU H . 34682 1 68 . 1 . 1 8 8 LEU HA H 1 4.115 . . . . . . . A 9 LEU HA . 34682 1 69 . 1 . 1 8 8 LEU HB2 H 1 1.914 . . . . . . . A 9 LEU HB2 . 34682 1 70 . 1 . 1 8 8 LEU HB3 H 1 1.644 . . . . . . . A 9 LEU HB3 . 34682 1 71 . 1 . 1 8 8 LEU HG H 1 1.773 . . . . . . . A 9 LEU HG . 34682 1 72 . 1 . 1 8 8 LEU CA C 13 56.773 . . . . . . . A 9 LEU CA . 34682 1 73 . 1 . 1 8 8 LEU CB C 13 40.376 . . . . . . . A 9 LEU CB . 34682 1 74 . 1 . 1 8 8 LEU CG C 13 25.711 . . . . . . . A 9 LEU CG . 34682 1 75 . 1 . 1 8 8 LEU N N 15 120.811 . . . . . . . A 9 LEU N . 34682 1 76 . 1 . 1 9 9 ALA H H 1 8.291 . . . . . . . A 10 ALA H . 34682 1 77 . 1 . 1 9 9 ALA HA H 1 4.13 . . . . . . . A 10 ALA HA . 34682 1 78 . 1 . 1 9 9 ALA HB1 H 1 1.54 . . . . . . . A 10 ALA HB1 . 34682 1 79 . 1 . 1 9 9 ALA HB2 H 1 1.54 . . . . . . . A 10 ALA HB2 . 34682 1 80 . 1 . 1 9 9 ALA HB3 H 1 1.54 . . . . . . . A 10 ALA HB3 . 34682 1 81 . 1 . 1 9 9 ALA CA C 13 53.812 . . . . . . . A 10 ALA CA . 34682 1 82 . 1 . 1 9 9 ALA CB C 13 16.116 . . . . . . . A 10 ALA CB . 34682 1 83 . 1 . 1 9 9 ALA N N 15 122.983 . . . . . . . A 10 ALA N . 34682 1 84 . 1 . 1 10 10 ALA H H 1 8.517 . . . . . . . A 11 ALA H . 34682 1 85 . 1 . 1 10 10 ALA HA H 1 4.141 . . . . . . . A 11 ALA HA . 34682 1 86 . 1 . 1 10 10 ALA HB1 H 1 1.519 . . . . . . . A 11 ALA HB1 . 34682 1 87 . 1 . 1 10 10 ALA HB2 H 1 1.519 . . . . . . . A 11 ALA HB2 . 34682 1 88 . 1 . 1 10 10 ALA HB3 H 1 1.519 . . . . . . . A 11 ALA HB3 . 34682 1 89 . 1 . 1 10 10 ALA CA C 13 53.802 . . . . . . . A 11 ALA CA . 34682 1 90 . 1 . 1 10 10 ALA CB C 13 16.359 . . . . . . . A 11 ALA CB . 34682 1 91 . 1 . 1 10 10 ALA N N 15 119.812 . . . . . . . A 11 ALA N . 34682 1 92 . 1 . 1 11 11 SER H H 1 7.979 . . . . . . . A 12 SER H . 34682 1 93 . 1 . 1 11 11 SER HA H 1 4.27 . . . . . . . A 12 SER HA . 34682 1 94 . 1 . 1 11 11 SER HB2 H 1 4.062 . . . . . . . A 12 SER HB2 . 34682 1 95 . 1 . 1 11 11 SER HB3 H 1 4.062 . . . . . . . A 12 SER HB3 . 34682 1 96 . 1 . 1 11 11 SER CA C 13 59.799 . . . . . . . A 12 SER CA . 34682 1 97 . 1 . 1 11 11 SER CB C 13 62.059 . . . . . . . A 12 SER CB . 34682 1 98 . 1 . 1 11 11 SER N N 15 112.297 . . . . . . . A 12 SER N . 34682 1 99 . 1 . 1 12 12 GLY H H 1 8.106 . . . . . . . A 13 GLY H . 34682 1 100 . 1 . 1 12 12 GLY HA2 H 1 3.953 . . . . . . . A 13 GLY HA2 . 34682 1 101 . 1 . 1 12 12 GLY HA3 H 1 3.952 . . . . . . . A 13 GLY HA3 . 34682 1 102 . 1 . 1 12 12 GLY CA C 13 44.808 . . . . . . . A 13 GLY CA . 34682 1 103 . 1 . 1 12 12 GLY N N 15 105.202 . . . . . . . A 13 GLY N . 34682 1 104 . 1 . 1 13 13 LEU H H 1 7.983 . . . . . . . A 14 LEU H . 34682 1 105 . 1 . 1 13 13 LEU HA H 1 4.276 . . . . . . . A 14 LEU HA . 34682 1 106 . 1 . 1 13 13 LEU HB2 H 1 1.632 . . . . . . . A 14 LEU HB2 . 34682 1 107 . 1 . 1 13 13 LEU HB3 H 1 1.824 . . . . . . . A 14 LEU HB3 . 34682 1 108 . 1 . 1 13 13 LEU HG H 1 1.734 . . . . . . . A 14 LEU HG . 34682 1 109 . 1 . 1 13 13 LEU CA C 13 55.622 . . . . . . . A 14 LEU CA . 34682 1 110 . 1 . 1 13 13 LEU CB C 13 40.732 . . . . . . . A 14 LEU CB . 34682 1 111 . 1 . 1 13 13 LEU CG C 13 25.656 . . . . . . . A 14 LEU CG . 34682 1 112 . 1 . 1 13 13 LEU N N 15 121.919 . . . . . . . A 14 LEU N . 34682 1 113 . 1 . 1 14 14 ALA H H 1 8.103 . . . . . . . A 15 ALA H . 34682 1 114 . 1 . 1 14 14 ALA HA H 1 4.221 . . . . . . . A 15 ALA HA . 34682 1 115 . 1 . 1 14 14 ALA HB1 H 1 1.476 . . . . . . . A 15 ALA HB1 . 34682 1 116 . 1 . 1 14 14 ALA HB2 H 1 1.476 . . . . . . . A 15 ALA HB2 . 34682 1 117 . 1 . 1 14 14 ALA HB3 H 1 1.476 . . . . . . . A 15 ALA HB3 . 34682 1 118 . 1 . 1 14 14 ALA CA C 13 52.765 . . . . . . . A 15 ALA CA . 34682 1 119 . 1 . 1 14 14 ALA CB C 13 16.528 . . . . . . . A 15 ALA CB . 34682 1 120 . 1 . 1 14 14 ALA N N 15 121.676 . . . . . . . A 15 ALA N . 34682 1 121 . 1 . 1 15 15 GLY H H 1 7.98 . . . . . . . A 16 GLY H . 34682 1 122 . 1 . 1 15 15 GLY HA2 H 1 3.993 . . . . . . . A 16 GLY HA2 . 34682 1 123 . 1 . 1 15 15 GLY HA3 H 1 3.993 . . . . . . . A 16 GLY HA3 . 34682 1 124 . 1 . 1 15 15 GLY CA C 13 44.813 . . . . . . . A 16 GLY CA . 34682 1 125 . 1 . 1 15 15 GLY N N 15 109.473 . . . . . . . A 16 GLY N . 34682 1 126 . 1 . 1 16 16 GLY H H 1 8.121 . . . . . . . A 17 GLY H . 34682 1 127 . 1 . 1 16 16 GLY HA2 H 1 3.956 . . . . . . . A 17 GLY HA2 . 34682 1 128 . 1 . 1 16 16 GLY HA3 H 1 4.004 . . . . . . . A 17 GLY HA3 . 34682 1 129 . 1 . 1 16 16 GLY CA C 13 44.809 . . . . . . . A 17 GLY CA . 34682 1 130 . 1 . 1 16 16 GLY N N 15 108.037 . . . . . . . A 17 GLY N . 34682 1 131 . 1 . 1 17 17 SER H H 1 7.981 . . . . . . . A 18 SER H . 34682 1 132 . 1 . 1 17 17 SER HA H 1 4.28 . . . . . . . A 18 SER HA . 34682 1 133 . 1 . 1 17 17 SER HB2 H 1 3.958 . . . . . . . A 18 SER HB2 . 34682 1 134 . 1 . 1 17 17 SER HB3 H 1 4.016 . . . . . . . A 18 SER HB3 . 34682 1 135 . 1 . 1 17 17 SER CA C 13 59.568 . . . . . . . A 18 SER CA . 34682 1 136 . 1 . 1 17 17 SER CB C 13 61.853 . . . . . . . A 18 SER CB . 34682 1 137 . 1 . 1 17 17 SER N N 15 115.116 . . . . . . . A 18 SER N . 34682 1 138 . 1 . 1 18 18 ALA H H 1 7.909 . . . . . . . A 19 ALA H . 34682 1 139 . 1 . 1 18 18 ALA HA H 1 4.101 . . . . . . . A 19 ALA HA . 34682 1 140 . 1 . 1 18 18 ALA HB1 H 1 1.472 . . . . . . . A 19 ALA HB1 . 34682 1 141 . 1 . 1 18 18 ALA HB2 H 1 1.472 . . . . . . . A 19 ALA HB2 . 34682 1 142 . 1 . 1 18 18 ALA HB3 H 1 1.472 . . . . . . . A 19 ALA HB3 . 34682 1 143 . 1 . 1 18 18 ALA CA C 13 53.71 . . . . . . . A 19 ALA CA . 34682 1 144 . 1 . 1 18 18 ALA CB C 13 16.272 . . . . . . . A 19 ALA CB . 34682 1 145 . 1 . 1 18 18 ALA N N 15 123.995 . . . . . . . A 19 ALA N . 34682 1 146 . 1 . 1 19 19 ALA H H 1 7.681 . . . . . . . A 20 ALA H . 34682 1 147 . 1 . 1 19 19 ALA HA H 1 4.143 . . . . . . . A 20 ALA HA . 34682 1 148 . 1 . 1 19 19 ALA HB1 H 1 1.527 . . . . . . . A 20 ALA HB1 . 34682 1 149 . 1 . 1 19 19 ALA HB2 H 1 1.527 . . . . . . . A 20 ALA HB2 . 34682 1 150 . 1 . 1 19 19 ALA HB3 H 1 1.527 . . . . . . . A 20 ALA HB3 . 34682 1 151 . 1 . 1 19 19 ALA CA C 13 53.384 . . . . . . . A 20 ALA CA . 34682 1 152 . 1 . 1 19 19 ALA CB C 13 16.115 . . . . . . . A 20 ALA CB . 34682 1 153 . 1 . 1 19 19 ALA N N 15 118.301 . . . . . . . A 20 ALA N . 34682 1 154 . 1 . 1 20 20 VAL H H 1 7.678 . . . . . . . A 21 VAL H . 34682 1 155 . 1 . 1 20 20 VAL HA H 1 3.694 . . . . . . . A 21 VAL HA . 34682 1 156 . 1 . 1 20 20 VAL HB H 1 2.229 . . . . . . . A 21 VAL HB . 34682 1 157 . 1 . 1 20 20 VAL HG11 H 1 1.073 . . . . . . . A 21 VAL HG11 . 34682 1 158 . 1 . 1 20 20 VAL HG12 H 1 1.073 . . . . . . . A 21 VAL HG12 . 34682 1 159 . 1 . 1 20 20 VAL HG13 H 1 1.073 . . . . . . . A 21 VAL HG13 . 34682 1 160 . 1 . 1 20 20 VAL HG21 H 1 0.96 . . . . . . . A 21 VAL HG21 . 34682 1 161 . 1 . 1 20 20 VAL HG22 H 1 0.96 . . . . . . . A 21 VAL HG22 . 34682 1 162 . 1 . 1 20 20 VAL HG23 H 1 0.96 . . . . . . . A 21 VAL HG23 . 34682 1 163 . 1 . 1 20 20 VAL CA C 13 64.9 . . . . . . . A 21 VAL CA . 34682 1 164 . 1 . 1 20 20 VAL CB C 13 30.556 . . . . . . . A 21 VAL CB . 34682 1 165 . 1 . 1 20 20 VAL CG1 C 13 20.133 . . . . . . . A 21 VAL CG1 . 34682 1 166 . 1 . 1 20 20 VAL CG2 C 13 19.068 . . . . . . . A 21 VAL CG2 . 34682 1 167 . 1 . 1 20 20 VAL N N 15 118.301 . . . . . . . A 21 VAL N . 34682 1 168 . 1 . 1 21 21 LEU H H 1 7.773 . . . . . . . A 22 LEU H . 34682 1 169 . 1 . 1 21 21 LEU HA H 1 4.11 . . . . . . . A 22 LEU HA . 34682 1 170 . 1 . 1 21 21 LEU HB2 H 1 1.631 . . . . . . . A 22 LEU HB2 . 34682 1 171 . 1 . 1 21 21 LEU HB3 H 1 1.687 . . . . . . . A 22 LEU HB3 . 34682 1 172 . 1 . 1 21 21 LEU CA C 13 56.773 . . . . . . . A 22 LEU CA . 34682 1 173 . 1 . 1 21 21 LEU CB C 13 40.395 . . . . . . . A 22 LEU CB . 34682 1 174 . 1 . 1 21 21 LEU N N 15 120.58 . . . . . . . A 22 LEU N . 34682 1 175 . 1 . 1 22 22 PHE H H 1 8.397 . . . . . . . A 23 PHE H . 34682 1 176 . 1 . 1 22 22 PHE HA H 1 4.344 . . . . . . . A 23 PHE HA . 34682 1 177 . 1 . 1 22 22 PHE HB3 H 1 3.2 . . . . . . . A 23 PHE HB3 . 34682 1 178 . 1 . 1 22 22 PHE HD1 H 1 7.21 . . . . . . . A 23 PHE HD1 . 34682 1 179 . 1 . 1 22 22 PHE HD2 H 1 7.21 . . . . . . . A 23 PHE HD2 . 34682 1 180 . 1 . 1 22 22 PHE HE1 H 1 7.21 . . . . . . . A 23 PHE HE1 . 34682 1 181 . 1 . 1 22 22 PHE HE2 H 1 7.21 . . . . . . . A 23 PHE HE2 . 34682 1 182 . 1 . 1 22 22 PHE CA C 13 59.171 . . . . . . . A 23 PHE CA . 34682 1 183 . 1 . 1 22 22 PHE CB C 13 37.307 . . . . . . . A 23 PHE CB . 34682 1 184 . 1 . 1 22 22 PHE N N 15 116.608 . . . . . . . A 23 PHE N . 34682 1 185 . 1 . 1 23 23 SER H H 1 7.988 . . . . . . . A 24 SER H . 34682 1 186 . 1 . 1 23 23 SER HA H 1 4.186 . . . . . . . A 24 SER HA . 34682 1 187 . 1 . 1 23 23 SER HB2 H 1 4.027 . . . . . . . A 24 SER HB2 . 34682 1 188 . 1 . 1 23 23 SER HB3 H 1 4.122 . . . . . . . A 24 SER HB3 . 34682 1 189 . 1 . 1 23 23 SER CA C 13 60.4 . . . . . . . A 24 SER CA . 34682 1 190 . 1 . 1 23 23 SER CB C 13 61.82 . . . . . . . A 24 SER CB . 34682 1 191 . 1 . 1 23 23 SER N N 15 113.863 . . . . . . . A 24 SER N . 34682 1 192 . 1 . 1 24 24 ALA H H 1 7.991 . . . . . . . A 25 ALA H . 34682 1 193 . 1 . 1 24 24 ALA HA H 1 4.174 . . . . . . . A 25 ALA HA . 34682 1 194 . 1 . 1 24 24 ALA HB1 H 1 1.531 . . . . . . . A 25 ALA HB1 . 34682 1 195 . 1 . 1 24 24 ALA HB2 H 1 1.531 . . . . . . . A 25 ALA HB2 . 34682 1 196 . 1 . 1 24 24 ALA HB3 H 1 1.531 . . . . . . . A 25 ALA HB3 . 34682 1 197 . 1 . 1 24 24 ALA CA C 13 53.41 . . . . . . . A 25 ALA CA . 34682 1 198 . 1 . 1 24 24 ALA CB C 13 16.631 . . . . . . . A 25 ALA CB . 34682 1 199 . 1 . 1 24 24 ALA N N 15 123.856 . . . . . . . A 25 ALA N . 34682 1 200 . 1 . 1 25 25 VAL H H 1 7.865 . . . . . . . A 26 VAL H . 34682 1 201 . 1 . 1 25 25 VAL HA H 1 3.83 . . . . . . . A 26 VAL HA . 34682 1 202 . 1 . 1 25 25 VAL HB H 1 2.164 . . . . . . . A 26 VAL HB . 34682 1 203 . 1 . 1 25 25 VAL HG11 H 1 0.937 . . . . . . . A 26 VAL HG11 . 34682 1 204 . 1 . 1 25 25 VAL HG12 H 1 0.937 . . . . . . . A 26 VAL HG12 . 34682 1 205 . 1 . 1 25 25 VAL HG13 H 1 0.937 . . . . . . . A 26 VAL HG13 . 34682 1 206 . 1 . 1 25 25 VAL HG21 H 1 1.037 . . . . . . . A 26 VAL HG21 . 34682 1 207 . 1 . 1 25 25 VAL HG22 H 1 1.037 . . . . . . . A 26 VAL HG22 . 34682 1 208 . 1 . 1 25 25 VAL HG23 H 1 1.037 . . . . . . . A 26 VAL HG23 . 34682 1 209 . 1 . 1 25 25 VAL CA C 13 63.401 . . . . . . . A 26 VAL CA . 34682 1 210 . 1 . 1 25 25 VAL CB C 13 30.834 . . . . . . . A 26 VAL CB . 34682 1 211 . 1 . 1 25 25 VAL CG1 C 13 19.227 . . . . . . . A 26 VAL CG1 . 34682 1 212 . 1 . 1 25 25 VAL CG2 C 13 19.63 . . . . . . . A 26 VAL CG2 . 34682 1 213 . 1 . 1 25 25 VAL N N 15 115.912 . . . . . . . A 26 VAL N . 34682 1 214 . 1 . 1 26 26 ALA H H 1 7.922 . . . . . . . A 27 ALA H . 34682 1 215 . 1 . 1 26 26 ALA HA H 1 4.117 . . . . . . . A 27 ALA HA . 34682 1 216 . 1 . 1 26 26 ALA HB1 H 1 1.327 . . . . . . . A 27 ALA HB1 . 34682 1 217 . 1 . 1 26 26 ALA HB2 H 1 1.327 . . . . . . . A 27 ALA HB2 . 34682 1 218 . 1 . 1 26 26 ALA HB3 H 1 1.327 . . . . . . . A 27 ALA HB3 . 34682 1 219 . 1 . 1 26 26 ALA CA C 13 52.864 . . . . . . . A 27 ALA CA . 34682 1 220 . 1 . 1 26 26 ALA CB C 13 17.144 . . . . . . . A 27 ALA CB . 34682 1 221 . 1 . 1 26 26 ALA N N 15 121.849 . . . . . . . A 27 ALA N . 34682 1 222 . 1 . 1 27 27 VAL H H 1 7.621 . . . . . . . A 28 VAL H . 34682 1 223 . 1 . 1 27 27 VAL HA H 1 3.986 . . . . . . . A 28 VAL HA . 34682 1 224 . 1 . 1 27 27 VAL HB H 1 2.203 . . . . . . . A 28 VAL HB . 34682 1 225 . 1 . 1 27 27 VAL HG11 H 1 1.028 . . . . . . . A 28 VAL HG11 . 34682 1 226 . 1 . 1 27 27 VAL HG12 H 1 1.028 . . . . . . . A 28 VAL HG12 . 34682 1 227 . 1 . 1 27 27 VAL HG13 H 1 1.028 . . . . . . . A 28 VAL HG13 . 34682 1 228 . 1 . 1 27 27 VAL HG21 H 1 0.965 . . . . . . . A 28 VAL HG21 . 34682 1 229 . 1 . 1 27 27 VAL HG22 H 1 0.965 . . . . . . . A 28 VAL HG22 . 34682 1 230 . 1 . 1 27 27 VAL HG23 H 1 0.965 . . . . . . . A 28 VAL HG23 . 34682 1 231 . 1 . 1 27 27 VAL CA C 13 62.45 . . . . . . . A 28 VAL CA . 34682 1 232 . 1 . 1 27 27 VAL CB C 13 30.86 . . . . . . . A 28 VAL CB . 34682 1 233 . 1 . 1 27 27 VAL CG1 C 13 19.276 . . . . . . . A 28 VAL CG1 . 34682 1 234 . 1 . 1 27 27 VAL CG2 C 13 19.068 . . . . . . . A 28 VAL CG2 . 34682 1 235 . 1 . 1 27 27 VAL N N 15 114.666 . . . . . . . A 28 VAL N . 34682 1 236 . 1 . 1 28 28 GLY H H 1 7.958 . . . . . . . A 29 GLY H . 34682 1 237 . 1 . 1 28 28 GLY HA2 H 1 3.92 . . . . . . . A 29 GLY HA2 . 34682 1 238 . 1 . 1 28 28 GLY HA3 H 1 3.92 . . . . . . . A 29 GLY HA3 . 34682 1 239 . 1 . 1 28 28 GLY CA C 13 44.045 . . . . . . . A 29 GLY CA . 34682 1 240 . 1 . 1 28 28 GLY N N 15 109 . . . . . . . A 29 GLY N . 34682 1 241 . 1 . 1 29 29 LYS H H 1 7.65 . . . . . . . A 30 LYS H . 34682 1 242 . 1 . 1 29 29 LYS HA H 1 4.626 . . . . . . . A 30 LYS HA . 34682 1 243 . 1 . 1 29 29 LYS HB2 H 1 1.843 . . . . . . . A 30 LYS HB2 . 34682 1 244 . 1 . 1 29 29 LYS HB3 H 1 1.843 . . . . . . . A 30 LYS HB3 . 34682 1 245 . 1 . 1 29 29 LYS HG2 H 1 1.49 . . . . . . . A 30 LYS HG2 . 34682 1 246 . 1 . 1 29 29 LYS HG3 H 1 1.49 . . . . . . . A 30 LYS HG3 . 34682 1 247 . 1 . 1 29 29 LYS HD2 H 1 1.706 . . . . . . . A 30 LYS HD2 . 34682 1 248 . 1 . 1 29 29 LYS HD3 H 1 1.706 . . . . . . . A 30 LYS HD3 . 34682 1 249 . 1 . 1 29 29 LYS HE2 H 1 3.007 . . . . . . . A 30 LYS HE2 . 34682 1 250 . 1 . 1 29 29 LYS HE3 H 1 3.007 . . . . . . . A 30 LYS HE3 . 34682 1 251 . 1 . 1 29 29 LYS CA C 13 53.17 . . . . . . . A 30 LYS CA . 34682 1 252 . 1 . 1 29 29 LYS CB C 13 31.004 . . . . . . . A 30 LYS CB . 34682 1 253 . 1 . 1 29 29 LYS CG C 13 22.955 . . . . . . . A 30 LYS CG . 34682 1 254 . 1 . 1 29 29 LYS CD C 13 27.479 . . . . . . . A 30 LYS CD . 34682 1 255 . 1 . 1 29 29 LYS CE C 13 40.978 . . . . . . . A 30 LYS CE . 34682 1 256 . 1 . 1 29 29 LYS N N 15 120.209 . . . . . . . A 30 LYS N . 34682 1 257 . 1 . 1 30 30 PRO HA H 1 4.405 . . . . . . . A 31 PRO HA . 34682 1 258 . 1 . 1 30 30 PRO HB2 H 1 1.903 . . . . . . . A 31 PRO HB2 . 34682 1 259 . 1 . 1 30 30 PRO HB3 H 1 2.278 . . . . . . . A 31 PRO HB3 . 34682 1 260 . 1 . 1 30 30 PRO HG2 H 1 1.998 . . . . . . . A 31 PRO HG2 . 34682 1 261 . 1 . 1 30 30 PRO HG3 H 1 2.068 . . . . . . . A 31 PRO HG3 . 34682 1 262 . 1 . 1 30 30 PRO HD2 H 1 3.819 . . . . . . . A 31 PRO HD2 . 34682 1 263 . 1 . 1 30 30 PRO HD3 H 1 3.612 . . . . . . . A 31 PRO HD3 . 34682 1 264 . 1 . 1 30 30 PRO CA C 13 62.247 . . . . . . . A 31 PRO CA . 34682 1 265 . 1 . 1 30 30 PRO CB C 13 30.323 . . . . . . . A 31 PRO CB . 34682 1 266 . 1 . 1 30 30 PRO CG C 13 25.831 . . . . . . . A 31 PRO CG . 34682 1 267 . 1 . 1 30 30 PRO CD C 13 49.088 . . . . . . . A 31 PRO CD . 34682 1 268 . 1 . 1 31 31 ARG H H 1 7.903 . . . . . . . A 32 ARG H . 34682 1 269 . 1 . 1 31 31 ARG HA H 1 4.396 . . . . . . . A 32 ARG HA . 34682 1 270 . 1 . 1 31 31 ARG HB2 H 1 1.784 . . . . . . . A 32 ARG HB2 . 34682 1 271 . 1 . 1 31 31 ARG HB3 H 1 1.916 . . . . . . . A 32 ARG HB3 . 34682 1 272 . 1 . 1 31 31 ARG HG2 H 1 1.685 . . . . . . . A 32 ARG HG2 . 34682 1 273 . 1 . 1 31 31 ARG HG3 H 1 1.685 . . . . . . . A 32 ARG HG3 . 34682 1 274 . 1 . 1 31 31 ARG HD2 H 1 3.212 . . . . . . . A 32 ARG HD2 . 34682 1 275 . 1 . 1 31 31 ARG HD3 H 1 3.204 . . . . . . . A 32 ARG HD3 . 34682 1 276 . 1 . 1 31 31 ARG CA C 13 54.321 . . . . . . . A 32 ARG CA . 34682 1 277 . 1 . 1 31 31 ARG CB C 13 29.719 . . . . . . . A 32 ARG CB . 34682 1 278 . 1 . 1 31 31 ARG CG C 13 25.613 . . . . . . . A 32 ARG CG . 34682 1 279 . 1 . 1 31 31 ARG CD C 13 41.913 . . . . . . . A 32 ARG CD . 34682 1 280 . 1 . 1 31 31 ARG N N 15 119.339 . . . . . . . A 32 ARG N . 34682 1 281 . 1 . 1 32 32 ALA H H 1 7.939 . . . . . . . A 33 ALA H . 34682 1 282 . 1 . 1 32 32 ALA HA H 1 4.341 . . . . . . . A 33 ALA HA . 34682 1 283 . 1 . 1 32 32 ALA HB1 H 1 1.402 . . . . . . . A 33 ALA HB1 . 34682 1 284 . 1 . 1 32 32 ALA HB2 H 1 1.402 . . . . . . . A 33 ALA HB2 . 34682 1 285 . 1 . 1 32 32 ALA HB3 H 1 1.402 . . . . . . . A 33 ALA HB3 . 34682 1 286 . 1 . 1 32 32 ALA CA C 13 51.241 . . . . . . . A 33 ALA CA . 34682 1 287 . 1 . 1 32 32 ALA CB C 13 17.368 . . . . . . . A 33 ALA CB . 34682 1 288 . 1 . 1 32 32 ALA N N 15 123.995 . . . . . . . A 33 ALA N . 34682 1 289 . 1 . 1 33 33 GLY H H 1 8.066 . . . . . . . A 34 GLY H . 34682 1 290 . 1 . 1 33 33 GLY HA2 H 1 3.879 . . . . . . . A 34 GLY HA2 . 34682 1 291 . 1 . 1 33 33 GLY HA3 H 1 4.027 . . . . . . . A 34 GLY HA3 . 34682 1 292 . 1 . 1 33 33 GLY CA C 13 43.855 . . . . . . . A 34 GLY CA . 34682 1 293 . 1 . 1 33 33 GLY N N 15 106.732 . . . . . . . A 34 GLY N . 34682 1 294 . 1 . 1 34 34 GLY H H 1 8.053 . . . . . . . A 35 GLY H . 34682 1 295 . 1 . 1 34 34 GLY HA2 H 1 3.939 . . . . . . . A 35 GLY HA2 . 34682 1 296 . 1 . 1 34 34 GLY HA3 H 1 3.939 . . . . . . . A 35 GLY HA3 . 34682 1 297 . 1 . 1 34 34 GLY CA C 13 44.045 . . . . . . . A 35 GLY CA . 34682 1 298 . 1 . 1 34 34 GLY N N 15 107.606 . . . . . . . A 35 GLY N . 34682 1 299 . 1 . 1 35 35 ASP H H 1 8.108 . . . . . . . A 36 ASP H . 34682 1 300 . 1 . 1 35 35 ASP HA H 1 4.638 . . . . . . . A 36 ASP HA . 34682 1 301 . 1 . 1 35 35 ASP HB2 H 1 2.686 . . . . . . . A 36 ASP HB2 . 34682 1 302 . 1 . 1 35 35 ASP HB3 H 1 2.686 . . . . . . . A 36 ASP HB3 . 34682 1 303 . 1 . 1 35 35 ASP CA C 13 52.324 . . . . . . . A 36 ASP CA . 34682 1 304 . 1 . 1 35 35 ASP CB C 13 39.566 . . . . . . . A 36 ASP CB . 34682 1 305 . 1 . 1 35 35 ASP N N 15 119.258 . . . . . . . A 36 ASP N . 34682 1 stop_ save_