data_34680 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34680 _Entry.Title ; Three-dimensional structure of the PGAM5 C12L 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. . . . 34680 2 C. Muhle-Goll C. . . . 34680 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'MEMBRANE PROTEIN' . 34680 MITOCHONDRIA . 34680 PARL . 34680 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34680 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 79 34680 '1H chemical shifts' 170 34680 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' 34680 1 . . 2022-04-29 2021-11-17 original author 'original release' 34680 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 7QAL 'BMRB Entry Tracking System' 34680 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34680 _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. . . . 34680 1 2 M. Silber M. . . . 34680 1 3 E. Heuten E. . . . 34680 1 4 C. Muhle-Goll C. . . . 34680 1 5 M. Lemberg M. K. . . 34680 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34680 _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 . . . . . . 34680 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34680 _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 ; AFRQALQLAALGLAGGSAAV 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 C12L _Entity.EC_number 3.1.3.16 _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3314.816 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'transmembrane domain' _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 34680 1 'Phosphoglycerate mutase family member 5' common 34680 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 . 34680 1 2 3 PHE . 34680 1 3 4 ARG . 34680 1 4 5 GLN . 34680 1 5 6 ALA . 34680 1 6 7 LEU . 34680 1 7 8 GLN . 34680 1 8 9 LEU . 34680 1 9 10 ALA . 34680 1 10 11 ALA . 34680 1 11 12 LEU . 34680 1 12 13 GLY . 34680 1 13 14 LEU . 34680 1 14 15 ALA . 34680 1 15 16 GLY . 34680 1 16 17 GLY . 34680 1 17 18 SER . 34680 1 18 19 ALA . 34680 1 19 20 ALA . 34680 1 20 21 VAL . 34680 1 21 22 LEU . 34680 1 22 23 PHE . 34680 1 23 24 SER . 34680 1 24 25 ALA . 34680 1 25 26 VAL . 34680 1 26 27 ALA . 34680 1 27 28 VAL . 34680 1 28 29 GLY . 34680 1 29 30 LYS . 34680 1 30 31 PRO . 34680 1 31 32 ARG . 34680 1 32 33 ALA . 34680 1 33 34 GLY . 34680 1 34 35 GLY . 34680 1 35 36 ASP . 34680 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 34680 1 . PHE 2 2 34680 1 . ARG 3 3 34680 1 . GLN 4 4 34680 1 . ALA 5 5 34680 1 . LEU 6 6 34680 1 . GLN 7 7 34680 1 . LEU 8 8 34680 1 . ALA 9 9 34680 1 . ALA 10 10 34680 1 . LEU 11 11 34680 1 . GLY 12 12 34680 1 . LEU 13 13 34680 1 . ALA 14 14 34680 1 . GLY 15 15 34680 1 . GLY 16 16 34680 1 . SER 17 17 34680 1 . ALA 18 18 34680 1 . ALA 19 19 34680 1 . VAL 20 20 34680 1 . LEU 21 21 34680 1 . PHE 22 22 34680 1 . SER 23 23 34680 1 . ALA 24 24 34680 1 . VAL 25 25 34680 1 . ALA 26 26 34680 1 . VAL 27 27 34680 1 . GLY 28 28 34680 1 . LYS 29 29 34680 1 . PRO 30 30 34680 1 . ARG 31 31 34680 1 . ALA 32 32 34680 1 . GLY 33 33 34680 1 . GLY 34 34 34680 1 . ASP 35 35 34680 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 34680 _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 . . . . . . . . . . . . . 34680 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 34680 _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' . . . . . . . . . . . . . . . . 34680 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34680 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.5 mM PGAM5 TMD, 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 TMD' 'natural abundance' . . 1 $entity_1 . . 0.5 . . mM . . . . 34680 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 34680 _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' 34680 1 pH 5.0 . pH 34680 1 pressure 1 . atm 34680 1 temperature 300 . K 34680 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34680 _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.' . . 34680 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 34680 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34680 _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" . . 34680 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 34680 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34680 _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 'Vranken WF, Boucher W, Stevens TJ, Fogh RH, Pajon A, Llinas M, Ulrich EL, Markley JL, Ionides J, Laue ED.' . . 34680 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 34680 3 'peak picking' . 34680 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 34680 _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 34680 _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 . . . 34680 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 34680 _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-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34680 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34680 1 3 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34680 1 4 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34680 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 34680 _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 . . . . . 34680 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 34680 _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-1H NOESY' . . . 34680 1 2 '2D 1H-13C HSQC' . . . 34680 1 3 '2D 1H-15N HSQC' . . . 34680 1 4 '2D 1H-1H TOCSY' . . . 34680 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 4.077 . . . . . . . A 2 ALA HA . 34680 1 2 . 1 . 1 1 1 ALA HB1 H 1 1.636 . . . . . . . A 2 ALA HB1 . 34680 1 3 . 1 . 1 1 1 ALA HB2 H 1 1.636 . . . . . . . A 2 ALA HB2 . 34680 1 4 . 1 . 1 1 1 ALA HB3 H 1 1.636 . . . . . . . A 2 ALA HB3 . 34680 1 5 . 1 . 1 1 1 ALA CA C 13 51.353 . . . . . . . A 2 ALA CA . 34680 1 6 . 1 . 1 1 1 ALA CB C 13 17.673 . . . . . . . A 2 ALA CB . 34680 1 7 . 1 . 1 2 2 PHE H H 1 7.918 . . . . . . . A 3 PHE H . 34680 1 8 . 1 . 1 2 2 PHE HA H 1 4.515 . . . . . . . A 3 PHE HA . 34680 1 9 . 1 . 1 2 2 PHE HB2 H 1 3.217 . . . . . . . A 3 PHE HB2 . 34680 1 10 . 1 . 1 2 2 PHE CA C 13 59.048 . . . . . . . A 3 PHE CA . 34680 1 11 . 1 . 1 2 2 PHE CB C 13 37.804 . . . . . . . A 3 PHE CB . 34680 1 12 . 1 . 1 3 3 ARG H H 1 8.328 . . . . . . . A 4 ARG H . 34680 1 13 . 1 . 1 3 3 ARG HA H 1 3.975 . . . . . . . A 4 ARG HA . 34680 1 14 . 1 . 1 3 3 ARG HB2 H 1 1.846 . . . . . . . A 4 ARG HB2 . 34680 1 15 . 1 . 1 3 3 ARG HB3 H 1 1.914 . . . . . . . A 4 ARG HB3 . 34680 1 16 . 1 . 1 3 3 ARG HG2 H 1 1.647 . . . . . . . A 4 ARG HG2 . 34680 1 17 . 1 . 1 3 3 ARG HG3 H 1 1.718 . . . . . . . A 4 ARG HG3 . 34680 1 18 . 1 . 1 3 3 ARG HD2 H 1 3.208 . . . . . . . A 4 ARG HD2 . 34680 1 19 . 1 . 1 3 3 ARG CA C 13 58.073 . . . . . . . A 4 ARG CA . 34680 1 20 . 1 . 1 3 3 ARG CB C 13 28.608 . . . . . . . A 4 ARG CB . 34680 1 21 . 1 . 1 3 3 ARG CG C 13 26.287 . . . . . . . A 4 ARG CG . 34680 1 22 . 1 . 1 3 3 ARG CD C 13 42.082 . . . . . . . A 4 ARG CD . 34680 1 23 . 1 . 1 4 4 GLN H H 1 7.942 . . . . . . . A 5 GLN H . 34680 1 24 . 1 . 1 4 4 GLN HA H 1 4.112 . . . . . . . A 5 GLN HA . 34680 1 25 . 1 . 1 4 4 GLN HB2 H 1 2.07 . . . . . . . A 5 GLN HB2 . 34680 1 26 . 1 . 1 4 4 GLN HB3 H 1 2.196 . . . . . . . A 5 GLN HB3 . 34680 1 27 . 1 . 1 4 4 GLN HG2 H 1 2.392 . . . . . . . A 5 GLN HG2 . 34680 1 28 . 1 . 1 4 4 GLN HG3 H 1 2.484 . . . . . . . A 5 GLN HG3 . 34680 1 29 . 1 . 1 4 4 GLN CA C 13 58.122 . . . . . . . A 5 GLN CA . 34680 1 30 . 1 . 1 4 4 GLN CB C 13 26.974 . . . . . . . A 5 GLN CB . 34680 1 31 . 1 . 1 4 4 GLN CG C 13 33.313 . . . . . . . A 5 GLN CG . 34680 1 32 . 1 . 1 5 5 ALA H H 1 7.655 . . . . . . . A 6 ALA H . 34680 1 33 . 1 . 1 5 5 ALA HA H 1 4.087 . . . . . . . A 6 ALA HA . 34680 1 34 . 1 . 1 5 5 ALA HB1 H 1 1.477 . . . . . . . A 6 ALA HB1 . 34680 1 35 . 1 . 1 5 5 ALA HB2 H 1 1.477 . . . . . . . A 6 ALA HB2 . 34680 1 36 . 1 . 1 5 5 ALA HB3 H 1 1.477 . . . . . . . A 6 ALA HB3 . 34680 1 37 . 1 . 1 5 5 ALA CA C 13 53.939 . . . . . . . A 6 ALA CA . 34680 1 38 . 1 . 1 5 5 ALA CB C 13 16.402 . . . . . . . A 6 ALA CB . 34680 1 39 . 1 . 1 6 6 LEU H H 1 7.834 . . . . . . . A 7 LEU H . 34680 1 40 . 1 . 1 6 6 LEU HA H 1 4.076 . . . . . . . A 7 LEU HA . 34680 1 41 . 1 . 1 6 6 LEU HB2 H 1 1.579 . . . . . . . A 7 LEU HB2 . 34680 1 42 . 1 . 1 6 6 LEU HB3 H 1 1.679 . . . . . . . A 7 LEU HB3 . 34680 1 43 . 1 . 1 6 6 LEU HG H 1 1.622 . . . . . . . A 7 LEU HG . 34680 1 44 . 1 . 1 6 6 LEU CA C 13 56.517 . . . . . . . A 7 LEU CA . 34680 1 45 . 1 . 1 6 6 LEU CB C 13 40.57 . . . . . . . A 7 LEU CB . 34680 1 46 . 1 . 1 6 6 LEU CG C 13 25.705 . . . . . . . A 7 LEU CG . 34680 1 47 . 1 . 1 7 7 GLN H H 1 7.796 . . . . . . . A 8 GLN H . 34680 1 48 . 1 . 1 7 7 GLN HA H 1 4.043 . . . . . . . A 8 GLN HA . 34680 1 49 . 1 . 1 7 7 GLN HB2 H 1 2.231 . . . . . . . A 8 GLN HB2 . 34680 1 50 . 1 . 1 7 7 GLN HB3 H 1 2.154 . . . . . . . A 8 GLN HB3 . 34680 1 51 . 1 . 1 7 7 GLN HG2 H 1 2.501 . . . . . . . A 8 GLN HG2 . 34680 1 52 . 1 . 1 7 7 GLN HG3 H 1 2.352 . . . . . . . A 8 GLN HG3 . 34680 1 53 . 1 . 1 7 7 GLN CA C 13 57.801 . . . . . . . A 8 GLN CA . 34680 1 54 . 1 . 1 7 7 GLN CB C 13 27.435 . . . . . . . A 8 GLN CB . 34680 1 55 . 1 . 1 7 7 GLN CG C 13 33.024 . . . . . . . A 8 GLN CG . 34680 1 56 . 1 . 1 8 8 LEU H H 1 7.974 . . . . . . . A 9 LEU H . 34680 1 57 . 1 . 1 8 8 LEU HA H 1 4.157 . . . . . . . A 9 LEU HA . 34680 1 58 . 1 . 1 8 8 LEU HB2 H 1 1.583 . . . . . . . A 9 LEU HB2 . 34680 1 59 . 1 . 1 8 8 LEU HB3 H 1 1.886 . . . . . . . A 9 LEU HB3 . 34680 1 60 . 1 . 1 8 8 LEU HG H 1 1.805 . . . . . . . A 9 LEU HG . 34680 1 61 . 1 . 1 8 8 LEU CA C 13 56.676 . . . . . . . A 9 LEU CA . 34680 1 62 . 1 . 1 8 8 LEU CB C 13 40.527 . . . . . . . A 9 LEU CB . 34680 1 63 . 1 . 1 8 8 LEU CG C 13 25.833 . . . . . . . A 9 LEU CG . 34680 1 64 . 1 . 1 9 9 ALA H H 1 8.11 . . . . . . . A 10 ALA H . 34680 1 65 . 1 . 1 9 9 ALA HA H 1 4.123 . . . . . . . A 10 ALA HA . 34680 1 66 . 1 . 1 9 9 ALA HB1 H 1 1.527 . . . . . . . A 10 ALA HB1 . 34680 1 67 . 1 . 1 9 9 ALA HB2 H 1 1.527 . . . . . . . A 10 ALA HB2 . 34680 1 68 . 1 . 1 9 9 ALA HB3 H 1 1.527 . . . . . . . A 10 ALA HB3 . 34680 1 69 . 1 . 1 9 9 ALA CA C 13 53.866 . . . . . . . A 10 ALA CA . 34680 1 70 . 1 . 1 9 9 ALA CB C 13 16.129 . . . . . . . A 10 ALA CB . 34680 1 71 . 1 . 1 10 10 ALA H H 1 8.154 . . . . . . . A 11 ALA H . 34680 1 72 . 1 . 1 10 10 ALA HA H 1 4.089 . . . . . . . A 11 ALA HA . 34680 1 73 . 1 . 1 10 10 ALA HB1 H 1 1.53 . . . . . . . A 11 ALA HB1 . 34680 1 74 . 1 . 1 10 10 ALA HB2 H 1 1.53 . . . . . . . A 11 ALA HB2 . 34680 1 75 . 1 . 1 10 10 ALA HB3 H 1 1.53 . . . . . . . A 11 ALA HB3 . 34680 1 76 . 1 . 1 10 10 ALA CA C 13 53.939 . . . . . . . A 11 ALA CA . 34680 1 77 . 1 . 1 10 10 ALA CB C 13 16.436 . . . . . . . A 11 ALA CB . 34680 1 78 . 1 . 1 11 11 LEU H H 1 8.004 . . . . . . . A 12 LEU H . 34680 1 79 . 1 . 1 11 11 LEU HA H 1 4.175 . . . . . . . A 12 LEU HA . 34680 1 80 . 1 . 1 11 11 LEU HB2 H 1 1.647 . . . . . . . A 12 LEU HB2 . 34680 1 81 . 1 . 1 11 11 LEU HB3 H 1 1.911 . . . . . . . A 12 LEU HB3 . 34680 1 82 . 1 . 1 11 11 LEU HG H 1 1.802 . . . . . . . A 12 LEU HG . 34680 1 83 . 1 . 1 11 11 LEU CA C 13 56.316 . . . . . . . A 12 LEU CA . 34680 1 84 . 1 . 1 11 11 LEU CB C 13 40.906 . . . . . . . A 12 LEU CB . 34680 1 85 . 1 . 1 11 11 LEU CG C 13 25.833 . . . . . . . A 12 LEU CG . 34680 1 86 . 1 . 1 12 12 GLY H H 1 8.158 . . . . . . . A 13 GLY H . 34680 1 87 . 1 . 1 12 12 GLY HA2 H 1 3.91 . . . . . . . A 13 GLY HA2 . 34680 1 88 . 1 . 1 12 12 GLY HA3 H 1 3.912 . . . . . . . A 13 GLY HA3 . 34680 1 89 . 1 . 1 12 12 GLY CA C 13 45.335 . . . . . . . A 13 GLY CA . 34680 1 90 . 1 . 1 13 13 LEU H H 1 8.056 . . . . . . . A 14 LEU H . 34680 1 91 . 1 . 1 13 13 LEU HA H 1 4.289 . . . . . . . A 14 LEU HA . 34680 1 92 . 1 . 1 13 13 LEU HB2 H 1 1.645 . . . . . . . A 14 LEU HB2 . 34680 1 93 . 1 . 1 13 13 LEU HB3 H 1 1.858 . . . . . . . A 14 LEU HB3 . 34680 1 94 . 1 . 1 13 13 LEU HG H 1 1.761 . . . . . . . A 14 LEU HG . 34680 1 95 . 1 . 1 13 13 LEU CA C 13 55.856 . . . . . . . A 14 LEU CA . 34680 1 96 . 1 . 1 13 13 LEU CB C 13 40.929 . . . . . . . A 14 LEU CB . 34680 1 97 . 1 . 1 13 13 LEU CG C 13 25.765 . . . . . . . A 14 LEU CG . 34680 1 98 . 1 . 1 14 14 ALA H H 1 8.171 . . . . . . . A 15 ALA H . 34680 1 99 . 1 . 1 14 14 ALA HA H 1 4.22 . . . . . . . A 15 ALA HA . 34680 1 100 . 1 . 1 14 14 ALA HB1 H 1 1.514 . . . . . . . A 15 ALA HB1 . 34680 1 101 . 1 . 1 14 14 ALA HB2 H 1 1.514 . . . . . . . A 15 ALA HB2 . 34680 1 102 . 1 . 1 14 14 ALA HB3 H 1 1.514 . . . . . . . A 15 ALA HB3 . 34680 1 103 . 1 . 1 14 14 ALA CA C 13 53.086 . . . . . . . A 15 ALA CA . 34680 1 104 . 1 . 1 14 14 ALA CB C 13 16.702 . . . . . . . A 15 ALA CB . 34680 1 105 . 1 . 1 15 15 GLY H H 1 8.254 . . . . . . . A 16 GLY H . 34680 1 106 . 1 . 1 15 15 GLY HA2 H 1 3.958 . . . . . . . A 16 GLY HA2 . 34680 1 107 . 1 . 1 15 15 GLY CA C 13 45.033 . . . . . . . A 16 GLY CA . 34680 1 108 . 1 . 1 16 16 GLY H H 1 8.17 . . . . . . . A 17 GLY H . 34680 1 109 . 1 . 1 16 16 GLY HA3 H 1 3.999 . . . . . . . A 17 GLY HA3 . 34680 1 110 . 1 . 1 16 16 GLY CA C 13 45.019 . . . . . . . A 17 GLY CA . 34680 1 111 . 1 . 1 17 17 SER H H 1 8.013 . . . . . . . A 18 SER H . 34680 1 112 . 1 . 1 17 17 SER HA H 1 4.286 . . . . . . . A 18 SER HA . 34680 1 113 . 1 . 1 17 17 SER HB2 H 1 3.959 . . . . . . . A 18 SER HB2 . 34680 1 114 . 1 . 1 17 17 SER HB3 H 1 4.024 . . . . . . . A 18 SER HB3 . 34680 1 115 . 1 . 1 17 17 SER CA C 13 59.768 . . . . . . . A 18 SER CA . 34680 1 116 . 1 . 1 17 17 SER CB C 13 62.024 . . . . . . . A 18 SER CB . 34680 1 117 . 1 . 1 18 18 ALA H H 1 7.935 . . . . . . . A 19 ALA H . 34680 1 118 . 1 . 1 18 18 ALA HA H 1 4.093 . . . . . . . A 19 ALA HA . 34680 1 119 . 1 . 1 18 18 ALA HB1 H 1 1.472 . . . . . . . A 19 ALA HB1 . 34680 1 120 . 1 . 1 18 18 ALA HB2 H 1 1.472 . . . . . . . A 19 ALA HB2 . 34680 1 121 . 1 . 1 18 18 ALA HB3 H 1 1.472 . . . . . . . A 19 ALA HB3 . 34680 1 122 . 1 . 1 18 18 ALA CA C 13 53.93 . . . . . . . A 19 ALA CA . 34680 1 123 . 1 . 1 18 18 ALA CB C 13 16.402 . . . . . . . A 19 ALA CB . 34680 1 124 . 1 . 1 19 19 ALA H H 1 7.692 . . . . . . . A 20 ALA H . 34680 1 125 . 1 . 1 19 19 ALA HA H 1 4.144 . . . . . . . A 20 ALA HA . 34680 1 126 . 1 . 1 19 19 ALA HB1 H 1 1.529 . . . . . . . A 20 ALA HB1 . 34680 1 127 . 1 . 1 19 19 ALA HB2 H 1 1.529 . . . . . . . A 20 ALA HB2 . 34680 1 128 . 1 . 1 19 19 ALA HB3 H 1 1.529 . . . . . . . A 20 ALA HB3 . 34680 1 129 . 1 . 1 19 19 ALA CA C 13 53.926 . . . . . . . A 20 ALA CA . 34680 1 130 . 1 . 1 19 19 ALA CB C 13 16.825 . . . . . . . A 20 ALA CB . 34680 1 131 . 1 . 1 20 20 VAL H H 1 7.687 . . . . . . . A 21 VAL H . 34680 1 132 . 1 . 1 20 20 VAL HA H 1 3.696 . . . . . . . A 21 VAL HA . 34680 1 133 . 1 . 1 20 20 VAL HB H 1 2.227 . . . . . . . A 21 VAL HB . 34680 1 134 . 1 . 1 20 20 VAL HG11 H 1 0.966 . . . . . . . A 21 VAL HG11 . 34680 1 135 . 1 . 1 20 20 VAL HG12 H 1 0.966 . . . . . . . A 21 VAL HG12 . 34680 1 136 . 1 . 1 20 20 VAL HG13 H 1 0.966 . . . . . . . A 21 VAL HG13 . 34680 1 137 . 1 . 1 20 20 VAL HG21 H 1 1.077 . . . . . . . A 21 VAL HG21 . 34680 1 138 . 1 . 1 20 20 VAL HG22 H 1 1.077 . . . . . . . A 21 VAL HG22 . 34680 1 139 . 1 . 1 20 20 VAL HG23 H 1 1.077 . . . . . . . A 21 VAL HG23 . 34680 1 140 . 1 . 1 20 20 VAL CA C 13 65.08 . . . . . . . A 21 VAL CA . 34680 1 141 . 1 . 1 20 20 VAL CB C 13 30.738 . . . . . . . A 21 VAL CB . 34680 1 142 . 1 . 1 21 21 LEU H H 1 7.791 . . . . . . . A 22 LEU H . 34680 1 143 . 1 . 1 21 21 LEU HA H 1 4.117 . . . . . . . A 22 LEU HA . 34680 1 144 . 1 . 1 21 21 LEU HB2 H 1 1.63 . . . . . . . A 22 LEU HB2 . 34680 1 145 . 1 . 1 21 21 LEU HB3 H 1 1.684 . . . . . . . A 22 LEU HB3 . 34680 1 146 . 1 . 1 21 21 LEU CA C 13 56.964 . . . . . . . A 22 LEU CA . 34680 1 147 . 1 . 1 21 21 LEU CB C 13 40.582 . . . . . . . A 22 LEU CB . 34680 1 148 . 1 . 1 22 22 PHE H H 1 8.412 . . . . . . . A 23 PHE H . 34680 1 149 . 1 . 1 22 22 PHE HA H 1 4.348 . . . . . . . A 23 PHE HA . 34680 1 150 . 1 . 1 22 22 PHE HB2 H 1 3.202 . . . . . . . A 23 PHE HB2 . 34680 1 151 . 1 . 1 22 22 PHE CA C 13 59.325 . . . . . . . A 23 PHE CA . 34680 1 152 . 1 . 1 22 22 PHE CB C 13 37.495 . . . . . . . A 23 PHE CB . 34680 1 153 . 1 . 1 23 23 SER H H 1 7.991 . . . . . . . A 24 SER H . 34680 1 154 . 1 . 1 23 23 SER HA H 1 4.189 . . . . . . . A 24 SER HA . 34680 1 155 . 1 . 1 23 23 SER HB2 H 1 4.027 . . . . . . . A 24 SER HB2 . 34680 1 156 . 1 . 1 23 23 SER HB3 H 1 4.111 . . . . . . . A 24 SER HB3 . 34680 1 157 . 1 . 1 23 23 SER CA C 13 60.536 . . . . . . . A 24 SER CA . 34680 1 158 . 1 . 1 23 23 SER CB C 13 62.018 . . . . . . . A 24 SER CB . 34680 1 159 . 1 . 1 24 24 ALA H H 1 7.998 . . . . . . . A 25 ALA H . 34680 1 160 . 1 . 1 24 24 ALA HA H 1 4.182 . . . . . . . A 25 ALA HA . 34680 1 161 . 1 . 1 24 24 ALA HB1 H 1 1.533 . . . . . . . A 25 ALA HB1 . 34680 1 162 . 1 . 1 24 24 ALA HB2 H 1 1.533 . . . . . . . A 25 ALA HB2 . 34680 1 163 . 1 . 1 24 24 ALA HB3 H 1 1.533 . . . . . . . A 25 ALA HB3 . 34680 1 164 . 1 . 1 24 24 ALA CA C 13 53.578 . . . . . . . A 25 ALA CA . 34680 1 165 . 1 . 1 24 24 ALA CB C 13 16.458 . . . . . . . A 25 ALA CB . 34680 1 166 . 1 . 1 25 25 VAL H H 1 7.87 . . . . . . . A 26 VAL H . 34680 1 167 . 1 . 1 25 25 VAL HA H 1 3.835 . . . . . . . A 26 VAL HA . 34680 1 168 . 1 . 1 25 25 VAL HB H 1 2.163 . . . . . . . A 26 VAL HB . 34680 1 169 . 1 . 1 25 25 VAL HG11 H 1 0.937 . . . . . . . A 26 VAL HG11 . 34680 1 170 . 1 . 1 25 25 VAL HG12 H 1 0.937 . . . . . . . A 26 VAL HG12 . 34680 1 171 . 1 . 1 25 25 VAL HG13 H 1 0.937 . . . . . . . A 26 VAL HG13 . 34680 1 172 . 1 . 1 25 25 VAL HG21 H 1 1.039 . . . . . . . A 26 VAL HG21 . 34680 1 173 . 1 . 1 25 25 VAL HG22 H 1 1.039 . . . . . . . A 26 VAL HG22 . 34680 1 174 . 1 . 1 25 25 VAL HG23 H 1 1.039 . . . . . . . A 26 VAL HG23 . 34680 1 175 . 1 . 1 25 25 VAL CA C 13 63.55 . . . . . . . A 26 VAL CA . 34680 1 176 . 1 . 1 25 25 VAL CB C 13 31.033 . . . . . . . A 26 VAL CB . 34680 1 177 . 1 . 1 26 26 ALA H H 1 7.936 . . . . . . . A 27 ALA H . 34680 1 178 . 1 . 1 26 26 ALA HA H 1 4.12 . . . . . . . A 27 ALA HA . 34680 1 179 . 1 . 1 26 26 ALA HB1 H 1 1.327 . . . . . . . A 27 ALA HB1 . 34680 1 180 . 1 . 1 26 26 ALA HB2 H 1 1.327 . . . . . . . A 27 ALA HB2 . 34680 1 181 . 1 . 1 26 26 ALA HB3 H 1 1.327 . . . . . . . A 27 ALA HB3 . 34680 1 182 . 1 . 1 26 26 ALA CA C 13 53.034 . . . . . . . A 27 ALA CA . 34680 1 183 . 1 . 1 26 26 ALA CB C 13 17.299 . . . . . . . A 27 ALA CB . 34680 1 184 . 1 . 1 27 27 VAL H H 1 7.633 . . . . . . . A 28 VAL H . 34680 1 185 . 1 . 1 27 27 VAL HA H 1 4.002 . . . . . . . A 28 VAL HA . 34680 1 186 . 1 . 1 27 27 VAL HB H 1 2.204 . . . . . . . A 28 VAL HB . 34680 1 187 . 1 . 1 27 27 VAL HG11 H 1 0.977 . . . . . . . A 28 VAL HG11 . 34680 1 188 . 1 . 1 27 27 VAL HG12 H 1 0.977 . . . . . . . A 28 VAL HG12 . 34680 1 189 . 1 . 1 27 27 VAL HG13 H 1 0.977 . . . . . . . A 28 VAL HG13 . 34680 1 190 . 1 . 1 27 27 VAL HG21 H 1 1.02 . . . . . . . A 28 VAL HG21 . 34680 1 191 . 1 . 1 27 27 VAL HG22 H 1 1.02 . . . . . . . A 28 VAL HG22 . 34680 1 192 . 1 . 1 27 27 VAL HG23 H 1 1.02 . . . . . . . A 28 VAL HG23 . 34680 1 193 . 1 . 1 27 27 VAL CA C 13 62.533 . . . . . . . A 28 VAL CA . 34680 1 194 . 1 . 1 27 27 VAL CB C 13 31.058 . . . . . . . A 28 VAL CB . 34680 1 195 . 1 . 1 28 28 GLY H H 1 7.942 . . . . . . . A 29 GLY H . 34680 1 196 . 1 . 1 28 28 GLY HA2 H 1 3.926 . . . . . . . A 29 GLY HA2 . 34680 1 197 . 1 . 1 28 28 GLY CA C 13 44.228 . . . . . . . A 29 GLY CA . 34680 1 198 . 1 . 1 29 29 LYS H H 1 7.686 . . . . . . . A 30 LYS H . 34680 1 199 . 1 . 1 29 29 LYS HA H 1 4.625 . . . . . . . A 30 LYS HA . 34680 1 200 . 1 . 1 29 29 LYS HB2 H 1 1.845 . . . . . . . A 30 LYS HB2 . 34680 1 201 . 1 . 1 29 29 LYS HG2 H 1 1.493 . . . . . . . A 30 LYS HG2 . 34680 1 202 . 1 . 1 29 29 LYS HD2 H 1 1.711 . . . . . . . A 30 LYS HD2 . 34680 1 203 . 1 . 1 29 29 LYS HE2 H 1 3.018 . . . . . . . A 30 LYS HE2 . 34680 1 204 . 1 . 1 29 29 LYS CA C 13 53.388 . . . . . . . A 30 LYS CA . 34680 1 205 . 1 . 1 29 29 LYS CB C 13 31.243 . . . . . . . A 30 LYS CB . 34680 1 206 . 1 . 1 29 29 LYS CG C 13 23.058 . . . . . . . A 30 LYS CG . 34680 1 207 . 1 . 1 29 29 LYS CD C 13 27.759 . . . . . . . A 30 LYS CD . 34680 1 208 . 1 . 1 29 29 LYS CE C 13 41.189 . . . . . . . A 30 LYS CE . 34680 1 209 . 1 . 1 30 30 PRO HA H 1 4.411 . . . . . . . A 31 PRO HA . 34680 1 210 . 1 . 1 30 30 PRO HB2 H 1 1.914 . . . . . . . A 31 PRO HB2 . 34680 1 211 . 1 . 1 30 30 PRO HB3 H 1 2.283 . . . . . . . A 31 PRO HB3 . 34680 1 212 . 1 . 1 30 30 PRO HG2 H 1 1.997 . . . . . . . A 31 PRO HG2 . 34680 1 213 . 1 . 1 30 30 PRO HG3 H 1 2.061 . . . . . . . A 31 PRO HG3 . 34680 1 214 . 1 . 1 30 30 PRO HD2 H 1 3.628 . . . . . . . A 31 PRO HD2 . 34680 1 215 . 1 . 1 30 30 PRO HD3 H 1 3.83 . . . . . . . A 31 PRO HD3 . 34680 1 216 . 1 . 1 30 30 PRO CA C 13 62.435 . . . . . . . A 31 PRO CA . 34680 1 217 . 1 . 1 30 30 PRO CB C 13 30.475 . . . . . . . A 31 PRO CB . 34680 1 218 . 1 . 1 30 30 PRO CG C 13 25.976 . . . . . . . A 31 PRO CG . 34680 1 219 . 1 . 1 30 30 PRO CD C 13 49.254 . . . . . . . A 31 PRO CD . 34680 1 220 . 1 . 1 31 31 ARG H H 1 7.927 . . . . . . . A 32 ARG H . 34680 1 221 . 1 . 1 31 31 ARG HA H 1 4.409 . . . . . . . A 32 ARG HA . 34680 1 222 . 1 . 1 31 31 ARG HB2 H 1 1.79 . . . . . . . A 32 ARG HB2 . 34680 1 223 . 1 . 1 31 31 ARG HB3 H 1 1.923 . . . . . . . A 32 ARG HB3 . 34680 1 224 . 1 . 1 31 31 ARG HG2 H 1 1.685 . . . . . . . A 32 ARG HG2 . 34680 1 225 . 1 . 1 31 31 ARG HD2 H 1 3.212 . . . . . . . A 32 ARG HD2 . 34680 1 226 . 1 . 1 31 31 ARG CA C 13 54.56 . . . . . . . A 32 ARG CA . 34680 1 227 . 1 . 1 31 31 ARG CB C 13 29.874 . . . . . . . A 32 ARG CB . 34680 1 228 . 1 . 1 31 31 ARG CG C 13 25.806 . . . . . . . A 32 ARG CG . 34680 1 229 . 1 . 1 31 31 ARG CD C 13 42.082 . . . . . . . A 32 ARG CD . 34680 1 230 . 1 . 1 32 32 ALA H H 1 7.984 . . . . . . . A 33 ALA H . 34680 1 231 . 1 . 1 32 32 ALA HA H 1 4.347 . . . . . . . A 33 ALA HA . 34680 1 232 . 1 . 1 32 32 ALA HB1 H 1 1.406 . . . . . . . A 33 ALA HB1 . 34680 1 233 . 1 . 1 32 32 ALA HB2 H 1 1.406 . . . . . . . A 33 ALA HB2 . 34680 1 234 . 1 . 1 32 32 ALA HB3 H 1 1.406 . . . . . . . A 33 ALA HB3 . 34680 1 235 . 1 . 1 32 32 ALA CA C 13 51.477 . . . . . . . A 33 ALA CA . 34680 1 236 . 1 . 1 32 32 ALA CB C 13 17.549 . . . . . . . A 33 ALA CB . 34680 1 237 . 1 . 1 33 33 GLY H H 1 8.067 . . . . . . . A 34 GLY H . 34680 1 238 . 1 . 1 33 33 GLY HA2 H 1 3.897 . . . . . . . A 34 GLY HA2 . 34680 1 239 . 1 . 1 33 33 GLY HA3 H 1 4.031 . . . . . . . A 34 GLY HA3 . 34680 1 240 . 1 . 1 33 33 GLY CA C 13 44.063 . . . . . . . A 34 GLY CA . 34680 1 241 . 1 . 1 34 34 GLY H H 1 7.994 . . . . . . . A 35 GLY H . 34680 1 242 . 1 . 1 34 34 GLY HA2 H 1 3.964 . . . . . . . A 35 GLY HA2 . 34680 1 243 . 1 . 1 34 34 GLY CA C 13 43.991 . . . . . . . A 35 GLY CA . 34680 1 244 . 1 . 1 35 35 ASP H H 1 7.78 . . . . . . . A 36 ASP H . 34680 1 245 . 1 . 1 35 35 ASP HA H 1 4.507 . . . . . . . A 36 ASP HA . 34680 1 246 . 1 . 1 35 35 ASP HB2 H 1 2.729 . . . . . . . A 36 ASP HB2 . 34680 1 247 . 1 . 1 35 35 ASP HB3 H 1 2.682 . . . . . . . A 36 ASP HB3 . 34680 1 248 . 1 . 1 35 35 ASP CA C 13 53.7 . . . . . . . A 36 ASP CA . 34680 1 249 . 1 . 1 35 35 ASP CB C 13 40.38 . . . . . . . A 36 ASP CB . 34680 1 stop_ save_