data_15612 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 15612 _Entry.Title ; Extended Polypeptide Linkers Establish the Spatial Architecture of a Pyruvate Dehydrogenase ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2008-01-02 _Entry.Accession_date 2008-01-02 _Entry.Last_release_date 2008-06-26 _Entry.Original_release_date 2008-06-26 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.8.112 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Jacqueline Milne . L.S. . 15612 2 Katherine Stott . M. . 15612 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 15612 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 72 15612 '1H chemical shifts' 160 15612 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2008-06-26 2008-01-02 original author . 15612 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 15612 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 18184587 _Citation.Full_citation . _Citation.Title ; Extended polypeptide linkers establish the spatial architecture of a pyruvate dehydrogenase multienzyme complex ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Structure _Citation.Journal_name_full . _Citation.Journal_volume 16 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 93 _Citation.Page_last 103 _Citation.Year 2008 _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.Entry_ID _Citation_author.Citation_ID 1 Jeffrey Lengyel . S. . 15612 1 2 Katherine Stott . M. . 15612 1 3 Xiongwu Wu . . . 15612 1 4 Bernard Brooks . R. . 15612 1 5 Andrea Balbo . . . 15612 1 6 Peter Schuck . . . 15612 1 7 Richard Perham . N. . 15612 1 8 Sriram Subramaniam . . . 15612 1 9 Jacqueline Milne . L.S. . 15612 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 15612 _Assembly.ID 1 _Assembly.Name 'Inner-linker peptide from PDH' _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 'Inner-linker peptide' 1 $Inner-linker_peptide A . yes native yes no . . . 15612 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Inner-linker_peptide _Entity.Sf_category entity _Entity.Sf_framecode Inner-linker_peptide _Entity.Entry_ID 15612 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Inner-linker_peptide _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; AGGAKPAPAAAEEKAAPAAA KPATTEGEFPETREKMS ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 37 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-26 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 1B5S . "Dihydrolipoyl Transacetylase (e.c.2.3.1.12) Catalytic Domain (residues 184-425) From Bacillus Stearothermophilus" . . . . . 54.05 242 100.00 100.00 8.79e-03 . . . . 15612 1 2 no PDB 3DUF . "Snapshots Of Catalysis In The E1 Subunit Of The Pyruvate Dehydrogenase Multi-Enzyme Complex" . . . . . 100.00 428 100.00 100.00 3.06e-12 . . . . 15612 1 3 no PDB 3DV0 . "Snapshots Of Catalysis In The E1 Subunit Of The Pyruvate Dehydrogenase Multi-Enzyme Complex" . . . . . 100.00 428 100.00 100.00 3.06e-12 . . . . 15612 1 4 no PDB 3DVA . "Snapshots Of Catalysis In The E1 Subunit Of The Pyruvate Dehydrogenase Multi-Enzyme Complex" . . . . . 100.00 428 100.00 100.00 3.06e-12 . . . . 15612 1 5 no EMBL CAA37630 . "dihydrolipoamide acetyltransferase [Geobacillus stearothermophilus]" . . . . . 100.00 428 100.00 100.00 3.06e-12 . . . . 15612 1 6 no GB KFL17224 . "branched-chain alpha-keto acid dehydrogenase subunit E2 [Geobacillus stearothermophilus]" . . . . . 100.00 428 97.30 97.30 2.09e-11 . . . . 15612 1 7 no GB KFX35197 . "branched-chain alpha-keto acid dehydrogenase subunit E2 [Geobacillus stearothermophilus]" . . . . . 100.00 428 97.30 97.30 2.09e-11 . . . . 15612 1 8 no GB KMY60230 . "branched-chain alpha-keto acid dehydrogenase subunit E2 [Geobacillus stearothermophilus]" . . . . . 100.00 428 100.00 100.00 3.06e-12 . . . . 15612 1 9 no GB KMY60559 . "branched-chain alpha-keto acid dehydrogenase subunit E2 [Geobacillus stearothermophilus]" . . . . . 100.00 428 100.00 100.00 3.06e-12 . . . . 15612 1 10 no GB KMY62515 . "branched-chain alpha-keto acid dehydrogenase subunit E2 [Geobacillus stearothermophilus]" . . . . . 100.00 428 100.00 100.00 3.06e-12 . . . . 15612 1 11 no REF WP_033008489 . "branched-chain alpha-keto acid dehydrogenase subunit E2 [Geobacillus stearothermophilus]" . . . . . 100.00 428 97.30 97.30 2.09e-11 . . . . 15612 1 12 no REF WP_033016211 . "MULTISPECIES: dihydrolipoyllysine-residue acetyltransferase component of pyruvate dehydrogenase complex [Geobacillus]" . . . . . 100.00 428 100.00 100.00 3.06e-12 . . . . 15612 1 13 no SP P11961 . "RecName: Full=Dihydrolipoyllysine-residue acetyltransferase component of pyruvate dehydrogenase complex; AltName: Full=Dihydrol" . . . . . 100.00 428 100.00 100.00 3.06e-12 . . . . 15612 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 . ALA . 15612 1 2 . GLY . 15612 1 3 . GLY . 15612 1 4 . ALA . 15612 1 5 . LYS . 15612 1 6 . PRO . 15612 1 7 . ALA . 15612 1 8 . PRO . 15612 1 9 . ALA . 15612 1 10 . ALA . 15612 1 11 . ALA . 15612 1 12 . GLU . 15612 1 13 . GLU . 15612 1 14 . LYS . 15612 1 15 . ALA . 15612 1 16 . ALA . 15612 1 17 . PRO . 15612 1 18 . ALA . 15612 1 19 . ALA . 15612 1 20 . ALA . 15612 1 21 . LYS . 15612 1 22 . PRO . 15612 1 23 . ALA . 15612 1 24 . THR . 15612 1 25 . THR . 15612 1 26 . GLU . 15612 1 27 . GLY . 15612 1 28 . GLU . 15612 1 29 . PHE . 15612 1 30 . PRO . 15612 1 31 . GLU . 15612 1 32 . THR . 15612 1 33 . ARG . 15612 1 34 . GLU . 15612 1 35 . LYS . 15612 1 36 . MET . 15612 1 37 . SER . 15612 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 15612 1 . GLY 2 2 15612 1 . GLY 3 3 15612 1 . ALA 4 4 15612 1 . LYS 5 5 15612 1 . PRO 6 6 15612 1 . ALA 7 7 15612 1 . PRO 8 8 15612 1 . ALA 9 9 15612 1 . ALA 10 10 15612 1 . ALA 11 11 15612 1 . GLU 12 12 15612 1 . GLU 13 13 15612 1 . LYS 14 14 15612 1 . ALA 15 15 15612 1 . ALA 16 16 15612 1 . PRO 17 17 15612 1 . ALA 18 18 15612 1 . ALA 19 19 15612 1 . ALA 20 20 15612 1 . LYS 21 21 15612 1 . PRO 22 22 15612 1 . ALA 23 23 15612 1 . THR 24 24 15612 1 . THR 25 25 15612 1 . GLU 26 26 15612 1 . GLY 27 27 15612 1 . GLU 28 28 15612 1 . PHE 29 29 15612 1 . PRO 30 30 15612 1 . GLU 31 31 15612 1 . THR 32 32 15612 1 . ARG 33 33 15612 1 . GLU 34 34 15612 1 . LYS 35 35 15612 1 . MET 36 36 15612 1 . SER 37 37 15612 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 15612 _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.Subvariant _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.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $Inner-linker_peptide . 1422 organism . 'Bacillus stearothermophilus' 'Bacillus stearothermophilus' . . Bacteria . Bacillus stearothermophilus . . . . . . . . . . . . . . . . . . . . . 15612 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 15612 _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_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _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.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $Inner-linker_peptide . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 15612 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 15612 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 'Inner-linker peptide' 'natural abundance' . . 1 $Inner-linker_peptide . . 1 . . mM . . . . 15612 1 2 'potassium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 15612 1 3 DSS 'natural abundance' . . . . . . 0.01 . . mM . . . . 15612 1 4 D2O '[U-100% 2H]' . . . . . . 10 . . % . . . . 15612 1 5 H2O . . . . . . . 90 . . % . . . . 15612 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 15612 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.01 . M 15612 1 pH 7.0 . pH 15612 1 pressure 1 . atm 15612 1 temperature 298 . K 15612 1 stop_ save_ ############################ # Computer software used # ############################ save_CCPNMR _Software.Sf_category software _Software.Sf_framecode CCPNMR _Software.Entry_ID 15612 _Software.ID 1 _Software.Name CcpNMR _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Wayne Boucher and Tim Stevens' . . 15612 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 15612 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 15612 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 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 15612 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker DRX . 500 . . . 15612 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 15612 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15612 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15612 1 3 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15612 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 15612 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 internal indirect 0.251449530 . . . . . . . . . 15612 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000 . . . . . . . . . 15612 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 15612 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H TOCSY' . . . 15612 1 2 '2D 1H-1H NOESY' . . . 15612 1 3 '2D 1H-13C HSQC' . . . 15612 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 GLY H H 1 8.726 0.000 . 1 . . . . 2 GLY H . 15612 1 2 . 1 1 2 2 GLY HA2 H 1 4.048 0.001 . 1 . . . . 2 GLY HA2 . 15612 1 3 . 1 1 2 2 GLY HA3 H 1 4.048 0.001 . 1 . . . . 2 GLY HA3 . 15612 1 4 . 1 1 2 2 GLY CA C 13 45.459 0.000 . 1 . . . . 2 GLY CA . 15612 1 5 . 1 1 3 3 GLY H H 1 8.402 0.000 . 1 . . . . 3 GLY H . 15612 1 6 . 1 1 3 3 GLY HA2 H 1 3.982 0.000 . 1 . . . . 3 GLY HA2 . 15612 1 7 . 1 1 3 3 GLY HA3 H 1 3.982 0.000 . 1 . . . . 3 GLY HA3 . 15612 1 8 . 1 1 3 3 GLY CA C 13 45.189 0.000 . 1 . . . . 3 GLY CA . 15612 1 9 . 1 1 4 4 ALA H H 1 8.222 0.000 . 1 . . . . 4 ALA H . 15612 1 10 . 1 1 4 4 ALA HA H 1 4.330 0.000 . 1 . . . . 4 ALA HA . 15612 1 11 . 1 1 4 4 ALA HB1 H 1 1.376 0.000 . 1 . . . . 4 ALA HB1 . 15612 1 12 . 1 1 4 4 ALA HB2 H 1 1.376 0.000 . 1 . . . . 4 ALA HB2 . 15612 1 13 . 1 1 4 4 ALA HB3 H 1 1.376 0.000 . 1 . . . . 4 ALA HB3 . 15612 1 14 . 1 1 4 4 ALA CA C 13 52.451 0.000 . 1 . . . . 4 ALA CA . 15612 1 15 . 1 1 4 4 ALA CB C 13 19.541 0.000 . 1 . . . . 4 ALA CB . 15612 1 16 . 1 1 5 5 LYS H H 1 8.392 0.001 . 1 . . . . 5 LYS H . 15612 1 17 . 1 1 5 5 LYS HA H 1 4.608 0.002 . 1 . . . . 5 LYS HA . 15612 1 18 . 1 1 5 5 LYS HB2 H 1 1.731 0.002 . 2 . . . . 5 LYS HB2 . 15612 1 19 . 1 1 5 5 LYS HB3 H 1 1.828 0.003 . 2 . . . . 5 LYS HB3 . 15612 1 20 . 1 1 5 5 LYS HD2 H 1 1.723 0.006 . 1 . . . . 5 LYS HD2 . 15612 1 21 . 1 1 5 5 LYS HD3 H 1 1.723 0.006 . 1 . . . . 5 LYS HD3 . 15612 1 22 . 1 1 5 5 LYS HE2 H 1 3.017 0.001 . 1 . . . . 5 LYS HE2 . 15612 1 23 . 1 1 5 5 LYS HE3 H 1 3.017 0.001 . 1 . . . . 5 LYS HE3 . 15612 1 24 . 1 1 5 5 LYS HG2 H 1 1.491 0.003 . 1 . . . . 5 LYS HG2 . 15612 1 25 . 1 1 5 5 LYS HG3 H 1 1.491 0.003 . 1 . . . . 5 LYS HG3 . 15612 1 26 . 1 1 5 5 LYS CA C 13 54.271 0.000 . 1 . . . . 5 LYS CA . 15612 1 27 . 1 1 5 5 LYS CB C 13 32.793 0.001 . 1 . . . . 5 LYS CB . 15612 1 28 . 1 1 5 5 LYS CD C 13 29.365 0.000 . 1 . . . . 5 LYS CD . 15612 1 29 . 1 1 5 5 LYS CE C 13 42.358 0.000 . 1 . . . . 5 LYS CE . 15612 1 30 . 1 1 5 5 LYS CG C 13 24.746 0.000 . 1 . . . . 5 LYS CG . 15612 1 31 . 1 1 6 6 PRO HA H 1 4.412 0.000 . 1 . . . . 6 PRO HA . 15612 1 32 . 1 1 7 7 ALA H H 1 8.438 0.002 . 1 . . . . 7 ALA H . 15612 1 33 . 1 1 7 7 ALA HA H 1 4.590 0.000 . 1 . . . . 7 ALA HA . 15612 1 34 . 1 1 7 7 ALA HB1 H 1 1.378 0.002 . 1 . . . . 7 ALA HB1 . 15612 1 35 . 1 1 7 7 ALA HB2 H 1 1.378 0.002 . 1 . . . . 7 ALA HB2 . 15612 1 36 . 1 1 7 7 ALA HB3 H 1 1.378 0.002 . 1 . . . . 7 ALA HB3 . 15612 1 37 . 1 1 7 7 ALA CA C 13 50.661 0.000 . 1 . . . . 7 ALA CA . 15612 1 38 . 1 1 7 7 ALA CB C 13 18.246 0.000 . 1 . . . . 7 ALA CB . 15612 1 39 . 1 1 12 12 GLU H H 1 8.401 0.001 . 1 . . . . 12 GLU H . 15612 1 40 . 1 1 12 12 GLU HA H 1 4.285 0.000 . 1 . . . . 12 GLU HA . 15612 1 41 . 1 1 12 12 GLU HB2 H 1 1.972 0.000 . 2 . . . . 12 GLU HB2 . 15612 1 42 . 1 1 12 12 GLU HB3 H 1 2.051 0.000 . 2 . . . . 12 GLU HB3 . 15612 1 43 . 1 1 12 12 GLU HG2 H 1 2.303 0.000 . 1 . . . . 12 GLU HG2 . 15612 1 44 . 1 1 12 12 GLU HG3 H 1 2.303 0.000 . 1 . . . . 12 GLU HG3 . 15612 1 45 . 1 1 12 12 GLU CA C 13 56.694 0.000 . 1 . . . . 12 GLU CA . 15612 1 46 . 1 1 12 12 GLU CB C 13 30.256 0.001 . 1 . . . . 12 GLU CB . 15612 1 47 . 1 1 12 12 GLU CG C 13 35.969 0.000 . 1 . . . . 12 GLU CG . 15612 1 48 . 1 1 13 13 GLU H H 1 8.345 0.000 . 1 . . . . 13 GLU H . 15612 1 49 . 1 1 13 13 GLU HA H 1 4.275 0.000 . 1 . . . . 13 GLU HA . 15612 1 50 . 1 1 13 13 GLU HB2 H 1 1.966 0.000 . 2 . . . . 13 GLU HB2 . 15612 1 51 . 1 1 13 13 GLU HB3 H 1 2.065 0.000 . 2 . . . . 13 GLU HB3 . 15612 1 52 . 1 1 13 13 GLU HG2 H 1 2.295 0.000 . 1 . . . . 13 GLU HG2 . 15612 1 53 . 1 1 13 13 GLU HG3 H 1 2.295 0.000 . 1 . . . . 13 GLU HG3 . 15612 1 54 . 1 1 13 13 GLU CA C 13 56.700 0.000 . 1 . . . . 13 GLU CA . 15612 1 55 . 1 1 13 13 GLU CB C 13 30.251 0.003 . 1 . . . . 13 GLU CB . 15612 1 56 . 1 1 13 13 GLU CG C 13 35.973 0.000 . 1 . . . . 13 GLU CG . 15612 1 57 . 1 1 16 16 ALA H H 1 8.317 0.000 . 1 . . . . 16 ALA H . 15612 1 58 . 1 1 16 16 ALA HA H 1 4.590 0.000 . 1 . . . . 16 ALA HA . 15612 1 59 . 1 1 16 16 ALA HB1 H 1 1.374 0.002 . 1 . . . . 16 ALA HB1 . 15612 1 60 . 1 1 16 16 ALA HB2 H 1 1.374 0.002 . 1 . . . . 16 ALA HB2 . 15612 1 61 . 1 1 16 16 ALA HB3 H 1 1.374 0.002 . 1 . . . . 16 ALA HB3 . 15612 1 62 . 1 1 16 16 ALA CA C 13 50.661 0.000 . 1 . . . . 16 ALA CA . 15612 1 63 . 1 1 16 16 ALA CB C 13 18.246 0.000 . 1 . . . . 16 ALA CB . 15612 1 64 . 1 1 21 21 LYS H H 1 8.303 0.001 . 1 . . . . 21 LYS H . 15612 1 65 . 1 1 21 21 LYS HA H 1 4.608 0.002 . 1 . . . . 21 LYS HA . 15612 1 66 . 1 1 21 21 LYS HB2 H 1 1.731 0.002 . 2 . . . . 21 LYS HB2 . 15612 1 67 . 1 1 21 21 LYS HB3 H 1 1.829 0.003 . 2 . . . . 21 LYS HB3 . 15612 1 68 . 1 1 21 21 LYS HD2 H 1 1.723 0.006 . 1 . . . . 21 LYS HD2 . 15612 1 69 . 1 1 21 21 LYS HD3 H 1 1.723 0.006 . 1 . . . . 21 LYS HD3 . 15612 1 70 . 1 1 21 21 LYS HE2 H 1 3.017 0.001 . 1 . . . . 21 LYS HE2 . 15612 1 71 . 1 1 21 21 LYS HE3 H 1 3.017 0.001 . 1 . . . . 21 LYS HE3 . 15612 1 72 . 1 1 21 21 LYS HG2 H 1 1.489 0.000 . 1 . . . . 21 LYS HG2 . 15612 1 73 . 1 1 21 21 LYS HG3 H 1 1.489 0.000 . 1 . . . . 21 LYS HG3 . 15612 1 74 . 1 1 21 21 LYS CA C 13 54.271 0.000 . 1 . . . . 21 LYS CA . 15612 1 75 . 1 1 21 21 LYS CB C 13 32.793 0.001 . 1 . . . . 21 LYS CB . 15612 1 76 . 1 1 21 21 LYS CD C 13 29.365 0.000 . 1 . . . . 21 LYS CD . 15612 1 77 . 1 1 21 21 LYS CE C 13 42.358 0.000 . 1 . . . . 21 LYS CE . 15612 1 78 . 1 1 21 21 LYS CG C 13 24.746 0.000 . 1 . . . . 21 LYS CG . 15612 1 79 . 1 1 22 22 PRO HA H 1 4.426 0.000 . 1 . . . . 22 PRO HA . 15612 1 80 . 1 1 22 22 PRO HB2 H 1 2.326 0.000 . 1 . . . . 22 PRO HB2 . 15612 1 81 . 1 1 22 22 PRO HB3 H 1 2.326 0.000 . 1 . . . . 22 PRO HB3 . 15612 1 82 . 1 1 22 22 PRO HG2 H 1 1.940 0.000 . 1 . . . . 22 PRO HG2 . 15612 1 83 . 1 1 22 22 PRO HG3 H 1 1.940 0.000 . 1 . . . . 22 PRO HG3 . 15612 1 84 . 1 1 22 22 PRO CA C 13 63.196 0.000 . 1 . . . . 22 PRO CA . 15612 1 85 . 1 1 22 22 PRO CB C 13 32.273 0.000 . 1 . . . . 22 PRO CB . 15612 1 86 . 1 1 22 22 PRO CG C 13 27.575 0.000 . 1 . . . . 22 PRO CG . 15612 1 87 . 1 1 23 23 ALA H H 1 8.524 0.002 . 1 . . . . 23 ALA H . 15612 1 88 . 1 1 23 23 ALA HA H 1 4.380 0.001 . 1 . . . . 23 ALA HA . 15612 1 89 . 1 1 23 23 ALA HB1 H 1 1.433 0.000 . 1 . . . . 23 ALA HB1 . 15612 1 90 . 1 1 23 23 ALA HB2 H 1 1.433 0.000 . 1 . . . . 23 ALA HB2 . 15612 1 91 . 1 1 23 23 ALA HB3 H 1 1.433 0.000 . 1 . . . . 23 ALA HB3 . 15612 1 92 . 1 1 23 23 ALA CA C 13 52.743 0.000 . 1 . . . . 23 ALA CA . 15612 1 93 . 1 1 23 23 ALA CB C 13 19.455 0.000 . 1 . . . . 23 ALA CB . 15612 1 94 . 1 1 24 24 THR H H 1 8.176 0.003 . 1 . . . . 24 THR H . 15612 1 95 . 1 1 24 24 THR HA H 1 4.459 0.001 . 1 . . . . 24 THR HA . 15612 1 96 . 1 1 24 24 THR HB H 1 4.283 0.001 . 1 . . . . 24 THR HB . 15612 1 97 . 1 1 24 24 THR HG1 H 1 5.151 0.000 . 1 . . . . 24 THR HG1 . 15612 1 98 . 1 1 24 24 THR HG21 H 1 1.223 0.001 . 1 . . . . 24 THR HG21 . 15612 1 99 . 1 1 24 24 THR HG22 H 1 1.223 0.001 . 1 . . . . 24 THR HG22 . 15612 1 100 . 1 1 24 24 THR HG23 H 1 1.223 0.001 . 1 . . . . 24 THR HG23 . 15612 1 101 . 1 1 24 24 THR CA C 13 61.690 0.000 . 1 . . . . 24 THR CA . 15612 1 102 . 1 1 24 24 THR CB C 13 70.104 0.000 . 1 . . . . 24 THR CB . 15612 1 103 . 1 1 24 24 THR CG2 C 13 21.782 0.000 . 1 . . . . 24 THR CG2 . 15612 1 104 . 1 1 25 25 THR H H 1 8.227 0.002 . 1 . . . . 25 THR H . 15612 1 105 . 1 1 25 25 THR HA H 1 4.391 0.002 . 1 . . . . 25 THR HA . 15612 1 106 . 1 1 25 25 THR HB H 1 4.266 0.001 . 1 . . . . 25 THR HB . 15612 1 107 . 1 1 25 25 THR HG1 H 1 5.213 0.000 . 1 . . . . 25 THR HG1 . 15612 1 108 . 1 1 25 25 THR HG21 H 1 1.209 0.001 . 1 . . . . 25 THR HG21 . 15612 1 109 . 1 1 25 25 THR HG22 H 1 1.209 0.001 . 1 . . . . 25 THR HG22 . 15612 1 110 . 1 1 25 25 THR HG23 H 1 1.209 0.001 . 1 . . . . 25 THR HG23 . 15612 1 111 . 1 1 25 25 THR CA C 13 62.015 0.000 . 1 . . . . 25 THR CA . 15612 1 112 . 1 1 25 25 THR CB C 13 69.985 0.000 . 1 . . . . 25 THR CB . 15612 1 113 . 1 1 25 25 THR CG2 C 13 21.735 0.000 . 1 . . . . 25 THR CG2 . 15612 1 114 . 1 1 26 26 GLU H H 1 8.476 0.002 . 1 . . . . 26 GLU H . 15612 1 115 . 1 1 26 26 GLU HA H 1 4.263 0.001 . 1 . . . . 26 GLU HA . 15612 1 116 . 1 1 26 26 GLU HB2 H 1 1.966 0.000 . 2 . . . . 26 GLU HB2 . 15612 1 117 . 1 1 26 26 GLU HB3 H 1 2.060 0.000 . 2 . . . . 26 GLU HB3 . 15612 1 118 . 1 1 26 26 GLU HG2 H 1 2.324 0.000 . 1 . . . . 26 GLU HG2 . 15612 1 119 . 1 1 26 26 GLU HG3 H 1 2.324 0.000 . 1 . . . . 26 GLU HG3 . 15612 1 120 . 1 1 26 26 GLU CA C 13 56.736 0.000 . 1 . . . . 26 GLU CA . 15612 1 121 . 1 1 26 26 GLU CB C 13 30.285 0.005 . 1 . . . . 26 GLU CB . 15612 1 122 . 1 1 26 26 GLU CG C 13 35.957 0.000 . 1 . . . . 26 GLU CG . 15612 1 123 . 1 1 27 27 GLY H H 1 8.405 0.003 . 1 . . . . 27 GLY H . 15612 1 124 . 1 1 27 27 GLY HA2 H 1 3.905 0.001 . 2 . . . . 27 GLY HA2 . 15612 1 125 . 1 1 27 27 GLY HA3 H 1 3.933 0.000 . 2 . . . . 27 GLY HA3 . 15612 1 126 . 1 1 27 27 GLY CA C 13 45.335 0.003 . 1 . . . . 27 GLY CA . 15612 1 127 . 1 1 28 28 GLU H H 1 8.058 0.002 . 1 . . . . 28 GLU H . 15612 1 128 . 1 1 28 28 GLU HA H 1 4.206 0.002 . 1 . . . . 28 GLU HA . 15612 1 129 . 1 1 28 28 GLU HB2 H 1 1.833 0.007 . 2 . . . . 28 GLU HB2 . 15612 1 130 . 1 1 28 28 GLU HB3 H 1 1.864 0.009 . 2 . . . . 28 GLU HB3 . 15612 1 131 . 1 1 28 28 GLU HG2 H 1 2.044 0.009 . 2 . . . . 28 GLU HG2 . 15612 1 132 . 1 1 28 28 GLU HG3 H 1 2.176 0.003 . 2 . . . . 28 GLU HG3 . 15612 1 133 . 1 1 28 28 GLU CA C 13 56.483 0.000 . 1 . . . . 28 GLU CA . 15612 1 134 . 1 1 28 28 GLU CB C 13 30.445 0.000 . 1 . . . . 28 GLU CB . 15612 1 135 . 1 1 28 28 GLU CG C 13 35.584 0.000 . 1 . . . . 28 GLU CG . 15612 1 136 . 1 1 29 29 PHE H H 1 8.343 0.003 . 1 . . . . 29 PHE H . 15612 1 137 . 1 1 29 29 PHE HA H 1 4.929 0.002 . 1 . . . . 29 PHE HA . 15612 1 138 . 1 1 29 29 PHE HB2 H 1 2.932 0.005 . 2 . . . . 29 PHE HB2 . 15612 1 139 . 1 1 29 29 PHE HB3 H 1 3.205 0.005 . 2 . . . . 29 PHE HB3 . 15612 1 140 . 1 1 29 29 PHE HD1 H 1 7.315 0.003 . 3 . . . . 29 PHE HD1 . 15612 1 141 . 1 1 29 29 PHE HD2 H 1 7.315 0.003 . 3 . . . . 29 PHE HD2 . 15612 1 142 . 1 1 29 29 PHE HE1 H 1 7.346 0.000 . 3 . . . . 29 PHE HE1 . 15612 1 143 . 1 1 29 29 PHE HE2 H 1 7.346 0.000 . 3 . . . . 29 PHE HE2 . 15612 1 144 . 1 1 29 29 PHE HZ H 1 7.310 0.000 . 1 . . . . 29 PHE HZ . 15612 1 145 . 1 1 29 29 PHE CB C 13 39.317 0.006 . 1 . . . . 29 PHE CB . 15612 1 146 . 1 1 29 29 PHE CD1 C 13 132.325 0.000 . 3 . . . . 29 PHE CD1 . 15612 1 147 . 1 1 29 29 PHE CD2 C 13 132.325 0.000 . 3 . . . . 29 PHE CD2 . 15612 1 148 . 1 1 29 29 PHE CE1 C 13 131.561 0.000 . 3 . . . . 29 PHE CE1 . 15612 1 149 . 1 1 29 29 PHE CE2 C 13 131.561 0.000 . 3 . . . . 29 PHE CE2 . 15612 1 150 . 1 1 29 29 PHE CZ C 13 130.018 0.000 . 1 . . . . 29 PHE CZ . 15612 1 151 . 1 1 30 30 PRO HA H 1 4.443 0.002 . 1 . . . . 30 PRO HA . 15612 1 152 . 1 1 30 30 PRO HB2 H 1 2.305 0.002 . 1 . . . . 30 PRO HB2 . 15612 1 153 . 1 1 30 30 PRO HB3 H 1 2.305 0.002 . 1 . . . . 30 PRO HB3 . 15612 1 154 . 1 1 30 30 PRO HD2 H 1 3.633 0.007 . 2 . . . . 30 PRO HD2 . 15612 1 155 . 1 1 30 30 PRO HD3 H 1 3.781 0.002 . 2 . . . . 30 PRO HD3 . 15612 1 156 . 1 1 30 30 PRO HG2 H 1 1.985 0.039 . 1 . . . . 30 PRO HG2 . 15612 1 157 . 1 1 30 30 PRO CA C 13 63.642 0.000 . 1 . . . . 30 PRO CA . 15612 1 158 . 1 1 30 30 PRO CB C 13 32.267 0.000 . 1 . . . . 30 PRO CB . 15612 1 159 . 1 1 30 30 PRO CD C 13 50.829 0.002 . 1 . . . . 30 PRO CD . 15612 1 160 . 1 1 30 30 PRO CG C 13 27.596 0.002 . 1 . . . . 30 PRO CG . 15612 1 161 . 1 1 31 31 GLU H H 1 8.624 0.003 . 1 . . . . 31 GLU H . 15612 1 162 . 1 1 31 31 GLU HA H 1 4.358 0.003 . 1 . . . . 31 GLU HA . 15612 1 163 . 1 1 31 31 GLU HB2 H 1 2.027 0.003 . 2 . . . . 31 GLU HB2 . 15612 1 164 . 1 1 31 31 GLU HB3 H 1 2.097 0.006 . 2 . . . . 31 GLU HB3 . 15612 1 165 . 1 1 31 31 GLU HG2 H 1 2.362 0.001 . 1 . . . . 31 GLU HG2 . 15612 1 166 . 1 1 31 31 GLU HG3 H 1 2.362 0.001 . 1 . . . . 31 GLU HG3 . 15612 1 167 . 1 1 31 31 GLU CA C 13 56.989 0.000 . 1 . . . . 31 GLU CA . 15612 1 168 . 1 1 31 31 GLU CB C 13 30.239 0.000 . 1 . . . . 31 GLU CB . 15612 1 169 . 1 1 31 31 GLU CG C 13 35.973 0.000 . 1 . . . . 31 GLU CG . 15612 1 170 . 1 1 32 32 THR H H 1 8.217 0.003 . 1 . . . . 32 THR H . 15612 1 171 . 1 1 32 32 THR HA H 1 4.357 0.002 . 1 . . . . 32 THR HA . 15612 1 172 . 1 1 32 32 THR HB H 1 4.266 0.000 . 1 . . . . 32 THR HB . 15612 1 173 . 1 1 32 32 THR HG1 H 1 5.258 0.000 . 1 . . . . 32 THR HG1 . 15612 1 174 . 1 1 32 32 THR HG21 H 1 1.236 0.001 . 1 . . . . 32 THR HG21 . 15612 1 175 . 1 1 32 32 THR HG22 H 1 1.236 0.001 . 1 . . . . 32 THR HG22 . 15612 1 176 . 1 1 32 32 THR HG23 H 1 1.236 0.001 . 1 . . . . 32 THR HG23 . 15612 1 177 . 1 1 32 32 THR CA C 13 62.179 0.000 . 1 . . . . 32 THR CA . 15612 1 178 . 1 1 32 32 THR CB C 13 69.985 0.000 . 1 . . . . 32 THR CB . 15612 1 179 . 1 1 32 32 THR CG2 C 13 21.855 0.000 . 1 . . . . 32 THR CG2 . 15612 1 180 . 1 1 33 33 ARG H H 1 8.347 0.001 . 1 . . . . 33 ARG H . 15612 1 181 . 1 1 33 33 ARG HA H 1 4.377 0.000 . 1 . . . . 33 ARG HA . 15612 1 182 . 1 1 33 33 ARG HB2 H 1 1.791 0.001 . 2 . . . . 33 ARG HB2 . 15612 1 183 . 1 1 33 33 ARG HB3 H 1 1.887 0.002 . 2 . . . . 33 ARG HB3 . 15612 1 184 . 1 1 33 33 ARG HD2 H 1 3.206 0.000 . 1 . . . . 33 ARG HD2 . 15612 1 185 . 1 1 33 33 ARG HD3 H 1 3.206 0.000 . 1 . . . . 33 ARG HD3 . 15612 1 186 . 1 1 33 33 ARG HE H 1 7.256 0.002 . 1 . . . . 33 ARG HE . 15612 1 187 . 1 1 33 33 ARG HG2 H 1 1.653 0.002 . 1 . . . . 33 ARG HG2 . 15612 1 188 . 1 1 33 33 ARG HG3 H 1 1.653 0.002 . 1 . . . . 33 ARG HG3 . 15612 1 189 . 1 1 33 33 ARG CB C 13 31.085 0.002 . 1 . . . . 33 ARG CB . 15612 1 190 . 1 1 33 33 ARG CD C 13 43.538 0.000 . 1 . . . . 33 ARG CD . 15612 1 191 . 1 1 33 33 ARG CG C 13 27.253 0.000 . 1 . . . . 33 ARG CG . 15612 1 192 . 1 1 34 34 GLU H H 1 8.449 0.002 . 1 . . . . 34 GLU H . 15612 1 193 . 1 1 34 34 GLU HA H 1 4.267 0.000 . 1 . . . . 34 GLU HA . 15612 1 194 . 1 1 34 34 GLU HB2 H 1 1.963 0.000 . 2 . . . . 34 GLU HB2 . 15612 1 195 . 1 1 34 34 GLU HB3 H 1 2.065 0.000 . 2 . . . . 34 GLU HB3 . 15612 1 196 . 1 1 34 34 GLU HG2 H 1 2.319 0.000 . 1 . . . . 34 GLU HG2 . 15612 1 197 . 1 1 34 34 GLU HG3 H 1 2.319 0.000 . 1 . . . . 34 GLU HG3 . 15612 1 198 . 1 1 34 34 GLU CB C 13 30.249 0.003 . 1 . . . . 34 GLU CB . 15612 1 199 . 1 1 34 34 GLU CG C 13 35.897 0.000 . 1 . . . . 34 GLU CG . 15612 1 200 . 1 1 35 35 LYS H H 1 8.355 0.001 . 1 . . . . 35 LYS H . 15612 1 201 . 1 1 35 35 LYS HA H 1 4.328 0.000 . 1 . . . . 35 LYS HA . 15612 1 202 . 1 1 35 35 LYS HB2 H 1 1.774 0.000 . 2 . . . . 35 LYS HB2 . 15612 1 203 . 1 1 35 35 LYS HB3 H 1 1.859 0.000 . 2 . . . . 35 LYS HB3 . 15612 1 204 . 1 1 35 35 LYS HD2 H 1 1.696 0.000 . 1 . . . . 35 LYS HD2 . 15612 1 205 . 1 1 35 35 LYS HD3 H 1 1.696 0.000 . 1 . . . . 35 LYS HD3 . 15612 1 206 . 1 1 35 35 LYS HE2 H 1 3.013 0.000 . 1 . . . . 35 LYS HE2 . 15612 1 207 . 1 1 35 35 LYS HE3 H 1 3.013 0.000 . 1 . . . . 35 LYS HE3 . 15612 1 208 . 1 1 35 35 LYS HG2 H 1 1.452 0.001 . 1 . . . . 35 LYS HG2 . 15612 1 209 . 1 1 35 35 LYS HG3 H 1 1.452 0.001 . 1 . . . . 35 LYS HG3 . 15612 1 210 . 1 1 35 35 LYS CB C 13 33.266 0.003 . 1 . . . . 35 LYS CB . 15612 1 211 . 1 1 35 35 LYS CD C 13 29.291 0.000 . 1 . . . . 35 LYS CD . 15612 1 212 . 1 1 35 35 LYS CG C 13 24.882 0.000 . 1 . . . . 35 LYS CG . 15612 1 213 . 1 1 36 36 MET H H 1 8.486 0.002 . 1 . . . . 36 MET H . 15612 1 214 . 1 1 36 36 MET HA H 1 4.559 0.004 . 1 . . . . 36 MET HA . 15612 1 215 . 1 1 36 36 MET HB2 H 1 2.029 0.002 . 2 . . . . 36 MET HB2 . 15612 1 216 . 1 1 36 36 MET HB3 H 1 2.181 0.002 . 2 . . . . 36 MET HB3 . 15612 1 217 . 1 1 36 36 MET HE1 H 1 2.114 0.000 . 1 . . . . 36 MET HE1 . 15612 1 218 . 1 1 36 36 MET HE2 H 1 2.114 0.000 . 1 . . . . 36 MET HE2 . 15612 1 219 . 1 1 36 36 MET HE3 H 1 2.114 0.000 . 1 . . . . 36 MET HE3 . 15612 1 220 . 1 1 36 36 MET HG2 H 1 2.569 0.002 . 2 . . . . 36 MET HG2 . 15612 1 221 . 1 1 36 36 MET HG3 H 1 2.653 0.000 . 2 . . . . 36 MET HG3 . 15612 1 222 . 1 1 36 36 MET CA C 13 55.716 0.000 . 1 . . . . 36 MET CA . 15612 1 223 . 1 1 36 36 MET CB C 13 33.242 0.000 . 1 . . . . 36 MET CB . 15612 1 224 . 1 1 36 36 MET CE C 13 17.139 0.000 . 1 . . . . 36 MET CE . 15612 1 225 . 1 1 36 36 MET CG C 13 32.283 0.000 . 1 . . . . 36 MET CG . 15612 1 226 . 1 1 37 37 SER H H 1 7.962 0.002 . 1 . . . . 37 SER H . 15612 1 227 . 1 1 37 37 SER HA H 1 4.276 0.001 . 1 . . . . 37 SER HA . 15612 1 228 . 1 1 37 37 SER HB2 H 1 3.867 0.001 . 1 . . . . 37 SER HB2 . 15612 1 229 . 1 1 37 37 SER HB3 H 1 3.867 0.001 . 1 . . . . 37 SER HB3 . 15612 1 230 . 1 1 37 37 SER HG H 1 5.742 0.000 . 1 . . . . 37 SER HG . 15612 1 231 . 1 1 37 37 SER CA C 13 60.142 0.000 . 1 . . . . 37 SER CA . 15612 1 232 . 1 1 37 37 SER CB C 13 64.998 0.000 . 1 . . . . 37 SER CB . 15612 1 stop_ save_