data_34309 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34309 _Entry.Title ; Yeast V-ATPase transmembrane helix 7 NMR structure in DPC micelles ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-08-24 _Entry.Accession_date 2018-08-24 _Entry.Last_release_date 2018-09-04 _Entry.Original_release_date 2018-09-04 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.1.32 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _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_experimental_methods.ID _Entry_experimental_methods.Method _Entry_experimental_methods.Subtype _Entry_experimental_methods.Entry_ID 1 'SOLUTION NMR' 'SOLUTION NMR' 34309 stop_ 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 K. Zangger K. . . . 34309 2 W. Hohlweg W. . . . 34309 3 G. Wagner G. . . . 34309 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID ATPasse . 34309 'DPC micelle' . 34309 'NMR spectroscopy' . 34309 'membrane protein' . 34309 'transmembrane helix' . 34309 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34309 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 4 34309 '15N chemical shifts' 2 34309 '1H chemical shifts' 158 34309 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 . . 2019-07-31 2018-08-24 update BMRB 'update entry citation' 34309 1 . . 2018-09-06 2018-08-24 original author 'original release' 34309 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6HH0 . 34309 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34309 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 30209131 _Citation.Full_citation . _Citation.Title ; A cation-Pi interaction in a transmembrane helix of vacuolar ATPase keeps the proton transporting arginine in a hydrophobic environment ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full 'The Journal of biological chemistry' _Citation.Journal_volume 293 _Citation.Journal_issue 49 _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 18977 _Citation.Page_last 18988 _Citation.Year 2018 _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 W. Hohlweg W. . . . 34309 1 2 G. Wagner-Lichtenegger G. . . . 34309 1 3 H. Hofbauer H. . . . 34309 1 4 F. Sarkleti F. . . . 34309 1 5 M. Setz M. . . . 34309 1 6 N. Gubensak N. . . . 34309 1 7 S. Lichtenegger S. . . . 34309 1 8 F. Falsone F. . . . 34309 1 9 H. Wolinski H. . . . 34309 1 10 S. Kosol S. . . . 34309 1 11 C. Oostenrbink C. . . . 34309 1 12 S. Kohlwein S. . . . 34309 1 13 K. Zangger K. . . . 34309 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34309 _Assembly.ID 1 _Assembly.Name 'V-type proton ATPase subunit a, vacuolar isoform' _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 entity_1 1 $entity_1 A A yes . . . . . . 34309 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34309 _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 ; KKSHTASYLRLWALSLAHAQ LSSKK ; _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 25 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment 'transmembrane helix 7' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2832.328 _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 'V-ATPase 95 kDa subunit' na 34309 1 'V-ATPase a 1 subunit' na 34309 1 'Vacuolar pH protein 1' na 34309 1 'Vacuolar proton pump a subunit' na 34309 1 'Vacuolar proton translocating ATPase subunit a 1' na 34309 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 . LYS . 34309 1 2 . LYS . 34309 1 3 . SER . 34309 1 4 . HIS . 34309 1 5 . THR . 34309 1 6 . ALA . 34309 1 7 . SER . 34309 1 8 . TYR . 34309 1 9 . LEU . 34309 1 10 . ARG . 34309 1 11 . LEU . 34309 1 12 . TRP . 34309 1 13 . ALA . 34309 1 14 . LEU . 34309 1 15 . SER . 34309 1 16 . LEU . 34309 1 17 . ALA . 34309 1 18 . HIS . 34309 1 19 . ALA . 34309 1 20 . GLN . 34309 1 21 . LEU . 34309 1 22 . SER . 34309 1 23 . SER . 34309 1 24 . LYS . 34309 1 25 . LYS . 34309 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 . LYS 1 1 34309 1 . LYS 2 2 34309 1 . SER 3 3 34309 1 . HIS 4 4 34309 1 . THR 5 5 34309 1 . ALA 6 6 34309 1 . SER 7 7 34309 1 . TYR 8 8 34309 1 . LEU 9 9 34309 1 . ARG 10 10 34309 1 . LEU 11 11 34309 1 . TRP 12 12 34309 1 . ALA 13 13 34309 1 . LEU 14 14 34309 1 . SER 15 15 34309 1 . LEU 16 16 34309 1 . ALA 17 17 34309 1 . HIS 18 18 34309 1 . ALA 19 19 34309 1 . GLN 20 20 34309 1 . LEU 21 21 34309 1 . SER 22 22 34309 1 . SER 23 23 34309 1 . LYS 24 24 34309 1 . LYS 25 25 34309 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 34309 _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 . 4932 organism . 'Saccharomyces cerevisiae' "Baker's yeast" . . Eukaryota Fungi Saccharomyces cerevisiae . . . . . . . . . . . 'VPH1, YOR270C' . 34309 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 34309 _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' 'synthetic construct' . . 32630 synthetic construct . . . . . . . . . . 34309 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34309 _Sample.ID 1 _Sample.Name . _Sample.Type micelle _Sample.Sub_type . _Sample.Details ; 100 mM [U-99% 2H] Deuterated DPC, 50 mM potassium phosphate, 0.02 % sodium azide, 1 mM 13C and 15N labeled aminoacids 8 and 12 TM7 peptide, 90% H2O/10% D2O ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Deuterated DPC' '[U-99% 2H]' . . . . . . 100 . . mM . . . . 34309 1 2 'potassium phosphate' none . . . . . . 50 . . mM . . . . 34309 1 3 'sodium azide' none . . . . . . 0.02 . . % . . . . 34309 1 4 'TM7 peptide' '13C and 15N labeled aminoacids 8 and 12' . . 1 $entity_1 . . 1 . . mM . . . . 34309 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 34309 _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' 50 . mM 34309 1 pH 5.0 . pH 34309 1 pressure 1 . atm 34309 1 temperature 298 . K 34309 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34309 _Software.ID 1 _Software.Type . _Software.Name NMRView _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, One Moon Scientific' . . 34309 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 34309 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34309 _Software.ID 2 _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, Adams, Clore, Gros, Nilges and Read' . . 34309 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'structure calculation' 34309 2 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 34309 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AvanceIII _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 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 34309 _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 AvanceIII . 700 . . . 34309 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 34309 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34309 1 2 '2D TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34309 1 3 '3D NOESY-N-HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34309 1 4 '2D HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34309 1 5 '3D NOESY C-HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34309 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 34309 _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 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 34309 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 34309 _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 NOESY' . . . 34309 1 2 '2D TOCSY' . . . 34309 1 3 '3D NOESY-N-HSQC' . . . 34309 1 4 '2D HSQC' . . . 34309 1 5 '3D NOESY C-HSQC' . . . 34309 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.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 LYS HA H 1 3.9793 0.0000 . 1 . . . . A 1 LYS HA . 34309 1 2 . 1 1 1 1 LYS HB2 H 1 1.8090 0.0000 . 2 . . . . A 1 LYS HB2 . 34309 1 3 . 1 1 1 1 LYS HB3 H 1 1.8910 0.0000 . 2 . . . . A 1 LYS HB3 . 34309 1 4 . 1 1 1 1 LYS HG2 H 1 1.5630 0.0000 . 2 . . . . A 1 LYS HG2 . 34309 1 5 . 1 1 1 1 LYS HE2 H 1 2.9959 0.0000 . 2 . . . . A 1 LYS HE2 . 34309 1 6 . 1 1 2 2 LYS H H 1 8.1961 0.0000 . 1 . . . . A 2 LYS H . 34309 1 7 . 1 1 2 2 LYS HA H 1 4.2590 0.0000 . 1 . . . . A 2 LYS HA . 34309 1 8 . 1 1 2 2 LYS HB2 H 1 1.7160 0.0000 . 2 . . . . A 2 LYS HB2 . 34309 1 9 . 1 1 2 2 LYS HB3 H 1 1.8780 0.0000 . 2 . . . . A 2 LYS HB3 . 34309 1 10 . 1 1 2 2 LYS HG2 H 1 1.3676 0.0000 . 2 . . . . A 2 LYS HG2 . 34309 1 11 . 1 1 2 2 LYS HE2 H 1 2.9039 0.0000 . 2 . . . . A 2 LYS HE2 . 34309 1 12 . 1 1 2 2 LYS HZ1 H 1 7.9180 0.0000 . 1 . . . . A 2 LYS HZ1 . 34309 1 13 . 1 1 2 2 LYS HZ2 H 1 7.9180 0.0000 . 1 . . . . A 2 LYS HZ2 . 34309 1 14 . 1 1 2 2 LYS HZ3 H 1 7.9180 0.0000 . 1 . . . . A 2 LYS HZ3 . 34309 1 15 . 1 1 3 3 SER H H 1 8.4755 0.0000 . 1 . . . . A 3 SER H . 34309 1 16 . 1 1 3 3 SER HA H 1 4.3434 0.0000 . 1 . . . . A 3 SER HA . 34309 1 17 . 1 1 3 3 SER HB2 H 1 3.7776 0.0000 . 2 . . . . A 3 SER HB2 . 34309 1 18 . 1 1 4 4 HIS H H 1 8.8208 0.0000 . 1 . . . . A 4 HIS H . 34309 1 19 . 1 1 4 4 HIS HA H 1 4.6534 0.0000 . 1 . . . . A 4 HIS HA . 34309 1 20 . 1 1 4 4 HIS HB2 H 1 3.1623 0.0000 . 2 . . . . A 4 HIS HB2 . 34309 1 21 . 1 1 4 4 HIS HB3 H 1 3.2640 0.0000 . 2 . . . . A 4 HIS HB3 . 34309 1 22 . 1 1 4 4 HIS HD2 H 1 7.1715 0.0000 . 1 . . . . A 4 HIS HD2 . 34309 1 23 . 1 1 4 4 HIS HE1 H 1 8.4620 0.0000 . 1 . . . . A 4 HIS HE1 . 34309 1 24 . 1 1 5 5 THR H H 1 8.2186 0.0000 . 1 . . . . A 5 THR H . 34309 1 25 . 1 1 5 5 THR HA H 1 4.0196 0.0000 . 1 . . . . A 5 THR HA . 34309 1 26 . 1 1 5 5 THR HB H 1 4.0963 0.0000 . 1 . . . . A 5 THR HB . 34309 1 27 . 1 1 5 5 THR HG1 H 1 1.2190 0.0000 . 1 . . . . A 5 THR HG1 . 34309 1 28 . 1 1 5 5 THR HG21 H 1 1.1394 0.0000 . 1 . . . . A 5 THR HG21 . 34309 1 29 . 1 1 5 5 THR HG22 H 1 1.1394 0.0000 . 1 . . . . A 5 THR HG22 . 34309 1 30 . 1 1 5 5 THR HG23 H 1 1.1394 0.0000 . 1 . . . . A 5 THR HG23 . 34309 1 31 . 1 1 6 6 ALA H H 1 8.7756 0.0000 . 1 . . . . A 6 ALA H . 34309 1 32 . 1 1 6 6 ALA HA H 1 4.0251 0.0000 . 1 . . . . A 6 ALA HA . 34309 1 33 . 1 1 6 6 ALA HB1 H 1 1.3929 0.0000 . 1 . . . . A 6 ALA HB1 . 34309 1 34 . 1 1 6 6 ALA HB2 H 1 1.3929 0.0000 . 1 . . . . A 6 ALA HB2 . 34309 1 35 . 1 1 6 6 ALA HB3 H 1 1.3929 0.0000 . 1 . . . . A 6 ALA HB3 . 34309 1 36 . 1 1 7 7 SER H H 1 8.1539 0.0000 . 1 . . . . A 7 SER H . 34309 1 37 . 1 1 7 7 SER HA H 1 4.1734 0.0000 . 1 . . . . A 7 SER HA . 34309 1 38 . 1 1 7 7 SER HB2 H 1 4.9602 0.0000 . 2 . . . . A 7 SER HB2 . 34309 1 39 . 1 1 8 8 TYR H H 1 8.1234 0.0000 . 1 . . . . A 8 TYR H . 34309 1 40 . 1 1 8 8 TYR HA H 1 4.1916 0.0000 . 1 . . . . A 8 TYR HA . 34309 1 41 . 1 1 8 8 TYR HB2 H 1 2.9750 0.0000 . 2 . . . . A 8 TYR HB2 . 34309 1 42 . 1 1 8 8 TYR HB3 H 1 3.0970 0.0000 . 2 . . . . A 8 TYR HB3 . 34309 1 43 . 1 1 8 8 TYR HD1 H 1 7.0530 0.0000 . 3 . . . . A 8 TYR HD1 . 34309 1 44 . 1 1 8 8 TYR HD2 H 1 6.9734 0.0000 . 3 . . . . A 8 TYR HD2 . 34309 1 45 . 1 1 8 8 TYR HE1 H 1 6.6795 0.0000 . 3 . . . . A 8 TYR HE1 . 34309 1 46 . 1 1 9 9 LEU H H 1 8.0694 0.0000 . 1 . . . . A 9 LEU H . 34309 1 47 . 1 1 9 9 LEU HA H 1 4.0852 0.0000 . 1 . . . . A 9 LEU HA . 34309 1 48 . 1 1 9 9 LEU HB2 H 1 1.7665 0.0000 . 2 . . . . A 9 LEU HB2 . 34309 1 49 . 1 1 9 9 LEU HG H 1 1.4966 0.0000 . 1 . . . . A 9 LEU HG . 34309 1 50 . 1 1 9 9 LEU HD11 H 1 0.9450 0.0000 . 2 . . . . A 9 LEU HD11 . 34309 1 51 . 1 1 9 9 LEU HD12 H 1 0.9450 0.0000 . 2 . . . . A 9 LEU HD12 . 34309 1 52 . 1 1 9 9 LEU HD13 H 1 0.9450 0.0000 . 2 . . . . A 9 LEU HD13 . 34309 1 53 . 1 1 9 9 LEU HD21 H 1 0.8805 0.0000 . 2 . . . . A 9 LEU HD21 . 34309 1 54 . 1 1 9 9 LEU HD22 H 1 0.8805 0.0000 . 2 . . . . A 9 LEU HD22 . 34309 1 55 . 1 1 9 9 LEU HD23 H 1 0.8805 0.0000 . 2 . . . . A 9 LEU HD23 . 34309 1 56 . 1 1 10 10 ARG H H 1 8.0288 0.0000 . 1 . . . . A 10 ARG H . 34309 1 57 . 1 1 10 10 ARG HA H 1 3.8473 0.0000 . 1 . . . . A 10 ARG HA . 34309 1 58 . 1 1 10 10 ARG HB2 H 1 1.8760 0.0000 . 2 . . . . A 10 ARG HB2 . 34309 1 59 . 1 1 10 10 ARG HB3 H 1 2.0180 0.0000 . 2 . . . . A 10 ARG HB3 . 34309 1 60 . 1 1 10 10 ARG HG2 H 1 1.5388 0.0000 . 2 . . . . A 10 ARG HG2 . 34309 1 61 . 1 1 10 10 ARG HD2 H 1 3.1794 0.0000 . 2 . . . . A 10 ARG HD2 . 34309 1 62 . 1 1 10 10 ARG HE H 1 7.5575 0.0000 . 1 . . . . A 10 ARG HE . 34309 1 63 . 1 1 10 10 ARG HH11 H 1 7.0244 0.0000 . 9 . . . . A 10 ARG HH11 . 34309 1 64 . 1 1 10 10 ARG CA C 13 55.5081 0.0000 . 1 . . . . A 10 ARG CA . 34309 1 65 . 1 1 10 10 ARG CB C 13 33.6787 0.0000 . 1 . . . . A 10 ARG CB . 34309 1 66 . 1 1 10 10 ARG CG C 13 31.5635 0.0000 . 1 . . . . A 10 ARG CG . 34309 1 67 . 1 1 10 10 ARG CD C 13 42.7307 0.0000 . 1 . . . . A 10 ARG CD . 34309 1 68 . 1 1 10 10 ARG N N 15 119.3146 0.0000 . 1 . . . . A 10 ARG N . 34309 1 69 . 1 1 10 10 ARG NE N 15 84.1312 0.0000 . 1 . . . . A 10 ARG NE . 34309 1 70 . 1 1 11 11 LEU H H 1 7.7240 0.0000 . 1 . . . . A 11 LEU H . 34309 1 71 . 1 1 11 11 LEU HA H 1 3.9794 0.0000 . 1 . . . . A 11 LEU HA . 34309 1 72 . 1 1 11 11 LEU HB2 H 1 1.6337 0.0000 . 2 . . . . A 11 LEU HB2 . 34309 1 73 . 1 1 11 11 LEU HB3 H 1 1.8370 0.0000 . 2 . . . . A 11 LEU HB3 . 34309 1 74 . 1 1 11 11 LEU HG H 1 1.6545 0.0000 . 1 . . . . A 11 LEU HG . 34309 1 75 . 1 1 11 11 LEU HD11 H 1 0.9011 0.0000 . 2 . . . . A 11 LEU HD11 . 34309 1 76 . 1 1 11 11 LEU HD12 H 1 0.9011 0.0000 . 2 . . . . A 11 LEU HD12 . 34309 1 77 . 1 1 11 11 LEU HD13 H 1 0.9011 0.0000 . 2 . . . . A 11 LEU HD13 . 34309 1 78 . 1 1 11 11 LEU HD21 H 1 0.8186 0.0000 . 2 . . . . A 11 LEU HD21 . 34309 1 79 . 1 1 11 11 LEU HD22 H 1 0.8186 0.0000 . 2 . . . . A 11 LEU HD22 . 34309 1 80 . 1 1 11 11 LEU HD23 H 1 0.8186 0.0000 . 2 . . . . A 11 LEU HD23 . 34309 1 81 . 1 1 12 12 TRP H H 1 8.3308 0.0000 . 1 . . . . A 12 TRP H . 34309 1 82 . 1 1 12 12 TRP HA H 1 4.1949 0.0000 . 1 . . . . A 12 TRP HA . 34309 1 83 . 1 1 12 12 TRP HB2 H 1 3.2183 0.0000 . 2 . . . . A 12 TRP HB2 . 34309 1 84 . 1 1 12 12 TRP HB3 H 1 3.3950 0.0000 . 2 . . . . A 12 TRP HB3 . 34309 1 85 . 1 1 12 12 TRP HD1 H 1 7.0915 0.0000 . 1 . . . . A 12 TRP HD1 . 34309 1 86 . 1 1 12 12 TRP HE1 H 1 10.3796 0.0000 . 1 . . . . A 12 TRP HE1 . 34309 1 87 . 1 1 12 12 TRP HE3 H 1 7.4391 0.0000 . 1 . . . . A 12 TRP HE3 . 34309 1 88 . 1 1 12 12 TRP HZ2 H 1 7.3242 0.0000 . 1 . . . . A 12 TRP HZ2 . 34309 1 89 . 1 1 12 12 TRP HZ3 H 1 6.8697 0.0000 . 1 . . . . A 12 TRP HZ3 . 34309 1 90 . 1 1 12 12 TRP HH2 H 1 6.9454 0.0000 . 1 . . . . A 12 TRP HH2 . 34309 1 91 . 1 1 13 13 ALA H H 1 8.5351 0.0000 . 1 . . . . A 13 ALA H . 34309 1 92 . 1 1 13 13 ALA HA H 1 3.6027 0.0000 . 1 . . . . A 13 ALA HA . 34309 1 93 . 1 1 13 13 ALA HB1 H 1 1.4229 0.0000 . 1 . . . . A 13 ALA HB1 . 34309 1 94 . 1 1 13 13 ALA HB2 H 1 1.4229 0.0000 . 1 . . . . A 13 ALA HB2 . 34309 1 95 . 1 1 13 13 ALA HB3 H 1 1.4229 0.0000 . 1 . . . . A 13 ALA HB3 . 34309 1 96 . 1 1 14 14 LEU H H 1 8.1422 0.0000 . 1 . . . . A 14 LEU H . 34309 1 97 . 1 1 14 14 LEU HB2 H 1 1.3430 0.0000 . 2 . . . . A 14 LEU HB2 . 34309 1 98 . 1 1 14 14 LEU HD11 H 1 0.9045 0.0000 . 2 . . . . A 14 LEU HD11 . 34309 1 99 . 1 1 14 14 LEU HD12 H 1 0.9045 0.0000 . 2 . . . . A 14 LEU HD12 . 34309 1 100 . 1 1 14 14 LEU HD13 H 1 0.9045 0.0000 . 2 . . . . A 14 LEU HD13 . 34309 1 101 . 1 1 14 14 LEU HD21 H 1 0.8199 0.0000 . 2 . . . . A 14 LEU HD21 . 34309 1 102 . 1 1 14 14 LEU HD22 H 1 0.8199 0.0000 . 2 . . . . A 14 LEU HD22 . 34309 1 103 . 1 1 14 14 LEU HD23 H 1 0.8199 0.0000 . 2 . . . . A 14 LEU HD23 . 34309 1 104 . 1 1 15 15 SER H H 1 7.9157 0.0000 . 1 . . . . A 15 SER H . 34309 1 105 . 1 1 15 15 SER HA H 1 4.2009 0.0000 . 1 . . . . A 15 SER HA . 34309 1 106 . 1 1 15 15 SER HB2 H 1 3.8981 0.0000 . 2 . . . . A 15 SER HB2 . 34309 1 107 . 1 1 16 16 LEU H H 1 7.8207 0.0000 . 1 . . . . A 16 LEU H . 34309 1 108 . 1 1 16 16 LEU HA H 1 3.9810 0.0000 . 1 . . . . A 16 LEU HA . 34309 1 109 . 1 1 16 16 LEU HB2 H 1 1.4014 0.0000 . 2 . . . . A 16 LEU HB2 . 34309 1 110 . 1 1 16 16 LEU HD11 H 1 0.6778 0.0000 . 2 . . . . A 16 LEU HD11 . 34309 1 111 . 1 1 16 16 LEU HD12 H 1 0.6778 0.0000 . 2 . . . . A 16 LEU HD12 . 34309 1 112 . 1 1 16 16 LEU HD13 H 1 0.6778 0.0000 . 2 . . . . A 16 LEU HD13 . 34309 1 113 . 1 1 16 16 LEU HD21 H 1 0.6117 0.0000 . 2 . . . . A 16 LEU HD21 . 34309 1 114 . 1 1 16 16 LEU HD22 H 1 0.6117 0.0000 . 2 . . . . A 16 LEU HD22 . 34309 1 115 . 1 1 16 16 LEU HD23 H 1 0.6117 0.0000 . 2 . . . . A 16 LEU HD23 . 34309 1 116 . 1 1 17 17 ALA H H 1 8.0104 0.0000 . 1 . . . . A 17 ALA H . 34309 1 117 . 1 1 17 17 ALA HA H 1 3.9081 0.0000 . 1 . . . . A 17 ALA HA . 34309 1 118 . 1 1 17 17 ALA HB1 H 1 1.3141 0.0000 . 1 . . . . A 17 ALA HB1 . 34309 1 119 . 1 1 17 17 ALA HB2 H 1 1.3141 0.0000 . 1 . . . . A 17 ALA HB2 . 34309 1 120 . 1 1 17 17 ALA HB3 H 1 1.3141 0.0000 . 1 . . . . A 17 ALA HB3 . 34309 1 121 . 1 1 18 18 HIS H H 1 8.1489 0.0000 . 1 . . . . A 18 HIS H . 34309 1 122 . 1 1 18 18 HIS HA H 1 4.3427 0.0000 . 1 . . . . A 18 HIS HA . 34309 1 123 . 1 1 18 18 HIS HB2 H 1 3.2453 0.0000 . 2 . . . . A 18 HIS HB2 . 34309 1 124 . 1 1 18 18 HIS HB3 H 1 3.3210 0.0000 . 2 . . . . A 18 HIS HB3 . 34309 1 125 . 1 1 18 18 HIS HD2 H 1 7.2138 0.0000 . 1 . . . . A 18 HIS HD2 . 34309 1 126 . 1 1 18 18 HIS HE1 H 1 8.5293 0.0000 . 1 . . . . A 18 HIS HE1 . 34309 1 127 . 1 1 19 19 ALA H H 1 7.9077 0.0000 . 1 . . . . A 19 ALA H . 34309 1 128 . 1 1 19 19 ALA HA H 1 4.1466 0.0000 . 1 . . . . A 19 ALA HA . 34309 1 129 . 1 1 19 19 ALA HB1 H 1 1.4302 0.0000 . 1 . . . . A 19 ALA HB1 . 34309 1 130 . 1 1 19 19 ALA HB2 H 1 1.4302 0.0000 . 1 . . . . A 19 ALA HB2 . 34309 1 131 . 1 1 19 19 ALA HB3 H 1 1.4302 0.0000 . 1 . . . . A 19 ALA HB3 . 34309 1 132 . 1 1 20 20 GLN H H 1 8.0446 0.0000 . 1 . . . . A 20 GLN H . 34309 1 133 . 1 1 20 20 GLN HA H 1 4.1514 0.0000 . 1 . . . . A 20 GLN HA . 34309 1 134 . 1 1 20 20 GLN HB2 H 1 2.0139 0.0000 . 2 . . . . A 20 GLN HB2 . 34309 1 135 . 1 1 20 20 GLN HB3 H 1 2.0826 0.0000 . 2 . . . . A 20 GLN HB3 . 34309 1 136 . 1 1 20 20 GLN HG2 H 1 2.2406 0.0000 . 2 . . . . A 20 GLN HG2 . 34309 1 137 . 1 1 20 20 GLN HG3 H 1 2.2790 0.0000 . 2 . . . . A 20 GLN HG3 . 34309 1 138 . 1 1 20 20 GLN HE21 H 1 7.1121 0.0000 . 2 . . . . A 20 GLN HE21 . 34309 1 139 . 1 1 20 20 GLN HE22 H 1 6.8370 0.0000 . 2 . . . . A 20 GLN HE22 . 34309 1 140 . 1 1 21 21 LEU H H 1 7.9881 0.0000 . 1 . . . . A 21 LEU H . 34309 1 141 . 1 1 21 21 LEU HA H 1 4.2628 0.0000 . 1 . . . . A 21 LEU HA . 34309 1 142 . 1 1 21 21 LEU HG H 1 0.8132 0.0000 . 1 . . . . A 21 LEU HG . 34309 1 143 . 1 1 21 21 LEU HD11 H 1 0.8986 0.0000 . 2 . . . . A 21 LEU HD11 . 34309 1 144 . 1 1 21 21 LEU HD12 H 1 0.8986 0.0000 . 2 . . . . A 21 LEU HD12 . 34309 1 145 . 1 1 21 21 LEU HD13 H 1 0.8986 0.0000 . 2 . . . . A 21 LEU HD13 . 34309 1 146 . 1 1 21 21 LEU HD21 H 1 0.8127 0.0000 . 2 . . . . A 21 LEU HD21 . 34309 1 147 . 1 1 21 21 LEU HD22 H 1 0.8127 0.0000 . 2 . . . . A 21 LEU HD22 . 34309 1 148 . 1 1 21 21 LEU HD23 H 1 0.8127 0.0000 . 2 . . . . A 21 LEU HD23 . 34309 1 149 . 1 1 22 22 SER H H 1 8.1675 0.0000 . 1 . . . . A 22 SER H . 34309 1 150 . 1 1 22 22 SER HA H 1 4.3617 0.0000 . 1 . . . . A 22 SER HA . 34309 1 151 . 1 1 22 22 SER HB2 H 1 3.8117 0.0000 . 2 . . . . A 22 SER HB2 . 34309 1 152 . 1 1 23 23 SER H H 1 7.8525 0.0000 . 1 . . . . A 23 SER H . 34309 1 153 . 1 1 23 23 SER HA H 1 4.3604 0.0000 . 1 . . . . A 23 SER HA . 34309 1 154 . 1 1 23 23 SER HB2 H 1 3.7602 0.0000 . 2 . . . . A 23 SER HB2 . 34309 1 155 . 1 1 24 24 LYS H H 1 7.9972 0.0000 . 1 . . . . A 24 LYS H . 34309 1 156 . 1 1 24 24 LYS HA H 1 4.2618 0.0000 . 1 . . . . A 24 LYS HA . 34309 1 157 . 1 1 24 24 LYS HB2 H 1 1.6282 0.0000 . 2 . . . . A 24 LYS HB2 . 34309 1 158 . 1 1 24 24 LYS HG2 H 1 1.5151 0.0000 . 2 . . . . A 24 LYS HG2 . 34309 1 159 . 1 1 25 25 LYS H H 1 7.9398 0.0000 . 1 . . . . A 25 LYS H . 34309 1 160 . 1 1 25 25 LYS HA H 1 4.0725 0.0000 . 1 . . . . A 25 LYS HA . 34309 1 161 . 1 1 25 25 LYS HB2 H 1 1.6757 0.0000 . 2 . . . . A 25 LYS HB2 . 34309 1 162 . 1 1 25 25 LYS HB3 H 1 1.8120 0.0000 . 2 . . . . A 25 LYS HB3 . 34309 1 163 . 1 1 25 25 LYS HG2 H 1 1.3819 0.0000 . 2 . . . . A 25 LYS HG2 . 34309 1 164 . 1 1 25 25 LYS HE2 H 1 2.9091 0.0000 . 2 . . . . A 25 LYS HE2 . 34309 1 stop_ save_