data_27334 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27334 _Entry.Title ; Ataxin7N10QT3N9 (Residues:1-62) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2017-12-07 _Entry.Accession_date 2017-12-07 _Entry.Last_release_date 2017-12-07 _Entry.Original_release_date 2017-12-07 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _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 . 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 Hongyu Hu . . . . 27334 2 Junye Hong . . . . 27334 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27334 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 158 27334 '15N chemical shifts' 43 27334 '1H chemical shifts' 179 27334 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 . . 2018-02-07 . original BMRB . 27334 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 27333 'Ataxin7N10Q (Residues:1-62)' 27334 BMRB 27335 'Ataxin7N22QT3N9 (Residues:1-62)' 27334 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 27334 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; Structural and dynamic studies reveal that the alanine-rich region in the N-terminus of ataxin-7 initiates -helix formation of the polyglutamine tract but inhibits its amyloid aggregation ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _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 . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Hongyu Hu . . . . 27334 1 2 Junye Hong . . . . 27334 1 3 Dongdong Wang . . . . 27334 1 4 Wei Xue . . . . 27334 1 5 Hongwei Yue . . . . 27334 1 6 Hui Yang . . . . 27334 1 7 Leilei Jiang . . . . 27334 1 8 Wenning Wang . . . . 27334 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27334 _Assembly.ID 1 _Assembly.Name Ataxin7N10QT3N9(1-62) _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 Ataxin7N10QT3N9 1 $Atx7N10QT3N9 A . yes native no no . . . 27334 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Atx7N10QT3N9 _Entity.Sf_category entity _Entity.Sf_framecode Atx7N10QT3N9 _Entity.Entry_ID 27334 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Atx7N10QT3N9 _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 ; MSERAADDVRGEPRRAAAAA GGAAAAAARQQTQQQQQNQP PPPQPQRQQHPPPPPRRTRP ED ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites yes _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 62 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _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 . 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 . MET . 27334 1 2 . SER . 27334 1 3 . GLU . 27334 1 4 . ARG . 27334 1 5 . ALA . 27334 1 6 . ALA . 27334 1 7 . ASP . 27334 1 8 . ASP . 27334 1 9 . VAL . 27334 1 10 . ARG . 27334 1 11 . GLY . 27334 1 12 . GLU . 27334 1 13 . PRO . 27334 1 14 . ARG . 27334 1 15 . ARG . 27334 1 16 . ALA . 27334 1 17 . ALA . 27334 1 18 . ALA . 27334 1 19 . ALA . 27334 1 20 . ALA . 27334 1 21 . GLY . 27334 1 22 . GLY . 27334 1 23 . ALA . 27334 1 24 . ALA . 27334 1 25 . ALA . 27334 1 26 . ALA . 27334 1 27 . ALA . 27334 1 28 . ALA . 27334 1 29 . ARG . 27334 1 30 . GLN . 27334 1 31 . GLN . 27334 1 32 . THR . 27334 1 33 . GLN . 27334 1 34 . GLN . 27334 1 35 . GLN . 27334 1 36 . GLN . 27334 1 37 . GLN . 27334 1 38 . ASN . 27334 1 39 . GLN . 27334 1 40 . PRO . 27334 1 41 . PRO . 27334 1 42 . PRO . 27334 1 43 . PRO . 27334 1 44 . GLN . 27334 1 45 . PRO . 27334 1 46 . GLN . 27334 1 47 . ARG . 27334 1 48 . GLN . 27334 1 49 . GLN . 27334 1 50 . HIS . 27334 1 51 . PRO . 27334 1 52 . PRO . 27334 1 53 . PRO . 27334 1 54 . PRO . 27334 1 55 . PRO . 27334 1 56 . ARG . 27334 1 57 . ARG . 27334 1 58 . THR . 27334 1 59 . ARG . 27334 1 60 . PRO . 27334 1 61 . GLU . 27334 1 62 . ASP . 27334 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 . MET 1 1 27334 1 . SER 2 2 27334 1 . GLU 3 3 27334 1 . ARG 4 4 27334 1 . ALA 5 5 27334 1 . ALA 6 6 27334 1 . ASP 7 7 27334 1 . ASP 8 8 27334 1 . VAL 9 9 27334 1 . ARG 10 10 27334 1 . GLY 11 11 27334 1 . GLU 12 12 27334 1 . PRO 13 13 27334 1 . ARG 14 14 27334 1 . ARG 15 15 27334 1 . ALA 16 16 27334 1 . ALA 17 17 27334 1 . ALA 18 18 27334 1 . ALA 19 19 27334 1 . ALA 20 20 27334 1 . GLY 21 21 27334 1 . GLY 22 22 27334 1 . ALA 23 23 27334 1 . ALA 24 24 27334 1 . ALA 25 25 27334 1 . ALA 26 26 27334 1 . ALA 27 27 27334 1 . ALA 28 28 27334 1 . ARG 29 29 27334 1 . GLN 30 30 27334 1 . GLN 31 31 27334 1 . THR 32 32 27334 1 . GLN 33 33 27334 1 . GLN 34 34 27334 1 . GLN 35 35 27334 1 . GLN 36 36 27334 1 . GLN 37 37 27334 1 . ASN 38 38 27334 1 . GLN 39 39 27334 1 . PRO 40 40 27334 1 . PRO 41 41 27334 1 . PRO 42 42 27334 1 . PRO 43 43 27334 1 . GLN 44 44 27334 1 . PRO 45 45 27334 1 . GLN 46 46 27334 1 . ARG 47 47 27334 1 . GLN 48 48 27334 1 . GLN 49 49 27334 1 . HIS 50 50 27334 1 . PRO 51 51 27334 1 . PRO 52 52 27334 1 . PRO 53 53 27334 1 . PRO 54 54 27334 1 . PRO 55 55 27334 1 . ARG 56 56 27334 1 . ARG 57 57 27334 1 . THR 58 58 27334 1 . ARG 59 59 27334 1 . PRO 60 60 27334 1 . GLU 61 61 27334 1 . ASP 62 62 27334 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 27334 _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 $Atx7N10QT3N9 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 27334 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 27334 _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 $Atx7N10QT3N9 . 'recombinant technology' 'E. coli - cell free' . . . . . . . . . . . pET-32M . . . 27334 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27334 _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 Atx7N10QT3N9 '[U-13C; U-15N]' . . 1 $Atx7N10QT3N9 . . 300 100 500 uM . . . . 27334 1 2 Atx7N10QT3N9 [U-15N] . . 1 $Atx7N10QT3N9 . . 300 100 500 uM . . . . 27334 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 27334 _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' 70 . mM 27334 1 pH 6.5 . pH 27334 1 pressure 1 . atm 27334 1 temperature 298 . K 27334 1 stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 27334 _Software.ID 1 _Software.Type . _Software.Name SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 27334 1 Goddard . . 27334 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 27334 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 27334 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'Uniform NMR System' _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 27334 _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 'Uniform NMR System' . 600 . . . 27334 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 27334 _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-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27334 1 2 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27334 1 3 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27334 1 4 '3D HNHA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27334 1 5 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27334 1 6 '3D 1H-15N TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27334 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 27334 _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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 27334 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 27334 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 27334 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 27334 _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-15N HSQC' . . . 27334 1 2 '3D CBCA(CO)NH' . . . 27334 1 3 '3D HNCACB' . . . 27334 1 4 '3D HNHA' . . . 27334 1 5 '3D 1H-15N NOESY' . . . 27334 1 6 '3D 1H-15N TOCSY' . . . 27334 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 MET H H 1 8.586 . . . . . . . . 1 M H . 27334 1 2 . 1 1 1 1 MET HA H 1 4.369 . . . . . . . . 1 M HA . 27334 1 3 . 1 1 1 1 MET C C 13 176.432 . . . . . . . . 1 M CO . 27334 1 4 . 1 1 1 1 MET CA C 13 55.735 . . . . . . . . 1 M CA . 27334 1 5 . 1 1 1 1 MET CB C 13 32.365 . . . . . . . . 1 M CB . 27334 1 6 . 1 1 1 1 MET CG C 13 31.921 . . . . . . . . 1 M CG . 27334 1 7 . 1 1 1 1 MET N N 15 122.365 . . . . . . . . 1 M N . 27334 1 8 . 1 1 2 2 SER H H 1 8.234 . . . . . . . . 2 S H . 27334 1 9 . 1 1 2 2 SER HA H 1 4.301 . . . . . . . . 2 S HA . 27334 1 10 . 1 1 2 2 SER HB2 H 1 3.710 . . . . . . . . 2 S HB2 . 27334 1 11 . 1 1 2 2 SER C C 13 174.454 . . . . . . . . 2 S CO . 27334 1 12 . 1 1 2 2 SER CA C 13 58.576 . . . . . . . . 2 S CA . 27334 1 13 . 1 1 2 2 SER CB C 13 63.473 . . . . . . . . 2 S CB . 27334 1 14 . 1 1 2 2 SER N N 15 116.696 . . . . . . . . 2 S N . 27334 1 15 . 1 1 3 3 GLU H H 1 8.261 . . . . . . . . 3 E H . 27334 1 16 . 1 1 3 3 GLU HA H 1 4.110 . . . . . . . . 3 E HA . 27334 1 17 . 1 1 3 3 GLU HB2 H 1 1.779 . . . . . . . . 3 E HB2 . 27334 1 18 . 1 1 3 3 GLU HG2 H 1 2.112 . . . . . . . . 3 E HG2 . 27334 1 19 . 1 1 3 3 GLU CA C 13 56.578 . . . . . . . . 3 E CA . 27334 1 20 . 1 1 3 3 GLU CB C 13 30.190 . . . . . . . . 3 E CB . 27334 1 21 . 1 1 3 3 GLU CG C 13 36.177 . . . . . . . . 3 E CG . 27334 1 22 . 1 1 3 3 GLU N N 15 122.934 . . . . . . . . 3 E N . 27334 1 23 . 1 1 4 4 ARG H H 1 8.185 . . . . . . . . 4 R H . 27334 1 24 . 1 1 4 4 ARG HA H 1 4.136 . . . . . . . . 4 R HA . 27334 1 25 . 1 1 4 4 ARG HB2 H 1 1.816 . . . . . . . . 4 R HB2 . 27334 1 26 . 1 1 4 4 ARG HB3 H 1 1.616 . . . . . . . . 4 R HB3 . 27334 1 27 . 1 1 4 4 ARG HG2 H 1 1.473 . . . . . . . . 4 R HG2 . 27334 1 28 . 1 1 4 4 ARG HD2 H 1 3.037 . . . . . . . . 4 R HD2 . 27334 1 29 . 1 1 4 4 ARG C C 13 176.011 . . . . . . . . 4 R CO . 27334 1 30 . 1 1 4 4 ARG CA C 13 55.963 . . . . . . . . 4 R CA . 27334 1 31 . 1 1 4 4 ARG CB C 13 30.738 . . . . . . . . 4 R CB . 27334 1 32 . 1 1 4 4 ARG CG C 13 27.186 . . . . . . . . 4 R CG . 27334 1 33 . 1 1 4 4 ARG CD C 13 43.166 . . . . . . . . 4 R CD . 27334 1 34 . 1 1 4 4 ARG N N 15 121.996 . . . . . . . . 4 R N . 27334 1 35 . 1 1 5 5 ALA H H 1 8.320 . . . . . . . . 5 A H . 27334 1 36 . 1 1 5 5 ALA HA H 1 4.110 . . . . . . . . 5 A HA . 27334 1 37 . 1 1 5 5 ALA HB1 H 1 1.221 . . . . . . . . 5 A HB . 27334 1 38 . 1 1 5 5 ALA HB2 H 1 1.221 . . . . . . . . 5 A HB . 27334 1 39 . 1 1 5 5 ALA HB3 H 1 1.221 . . . . . . . . 5 A HB . 27334 1 40 . 1 1 5 5 ALA C C 13 177.763 . . . . . . . . 5 A CO . 27334 1 41 . 1 1 5 5 ALA CA C 13 52.377 . . . . . . . . 5 A CA . 27334 1 42 . 1 1 5 5 ALA CB C 13 19.032 . . . . . . . . 5 A CB . 27334 1 43 . 1 1 5 5 ALA N N 15 125.744 . . . . . . . . 5 A N . 27334 1 44 . 1 1 6 6 ALA H H 1 8.275 . . . . . . . . 6 A H . 27334 1 45 . 1 1 6 6 ALA HA H 1 4.095 . . . . . . . . 6 A HA . 27334 1 46 . 1 1 6 6 ALA HB1 H 1 1.236 . . . . . . . . 6 A HB . 27334 1 47 . 1 1 6 6 ALA HB2 H 1 1.236 . . . . . . . . 6 A HB . 27334 1 48 . 1 1 6 6 ALA HB3 H 1 1.236 . . . . . . . . 6 A HB . 27334 1 49 . 1 1 6 6 ALA C C 13 177.729 . . . . . . . . 6 A CO . 27334 1 50 . 1 1 6 6 ALA CA C 13 52.770 . . . . . . . . 6 A CA . 27334 1 51 . 1 1 6 6 ALA CB C 13 18.901 . . . . . . . . 6 A CB . 27334 1 52 . 1 1 6 6 ALA N N 15 123.212 . . . . . . . . 6 A N . 27334 1 53 . 1 1 7 7 ASP H H 1 8.132 . . . . . . . . 7 D H . 27334 1 54 . 1 1 7 7 ASP HA H 1 4.383 . . . . . . . . 7 D HA . 27334 1 55 . 1 1 7 7 ASP HB2 H 1 2.490 . . . . . . . . 7 D HB2 . 27334 1 56 . 1 1 7 7 ASP C C 13 176.058 . . . . . . . . 7 D CO . 27334 1 57 . 1 1 7 7 ASP CA C 13 54.284 . . . . . . . . 7 D CA . 27334 1 58 . 1 1 7 7 ASP CB C 13 40.768 . . . . . . . . 7 D CB . 27334 1 59 . 1 1 7 7 ASP N N 15 118.504 . . . . . . . . 7 D N . 27334 1 60 . 1 1 8 8 ASP H H 1 8.026 . . . . . . . . 8 D H . 27334 1 61 . 1 1 8 8 ASP HA H 1 4.413 . . . . . . . . 8 D HA . 27334 1 62 . 1 1 8 8 ASP HB2 H 1 2.506 . . . . . . . . 8 D HB2 . 27334 1 63 . 1 1 8 8 ASP C C 13 176.422 . . . . . . . . 8 D CO . 27334 1 64 . 1 1 8 8 ASP CA C 13 54.223 . . . . . . . . 8 D CA . 27334 1 65 . 1 1 8 8 ASP CB C 13 40.965 . . . . . . . . 8 D CB . 27334 1 66 . 1 1 8 8 ASP N N 15 120.486 . . . . . . . . 8 D N . 27334 1 67 . 1 1 9 9 VAL H H 1 7.983 . . . . . . . . 9 V H . 27334 1 68 . 1 1 9 9 VAL HA H 1 3.924 . . . . . . . . 9 V HA . 27334 1 69 . 1 1 9 9 VAL HB H 1 1.976 . . . . . . . . 9 V HB . 27334 1 70 . 1 1 9 9 VAL HG11 H 1 0.768 . . . . . . . . 9 V HG1 . 27334 1 71 . 1 1 9 9 VAL HG12 H 1 0.768 . . . . . . . . 9 V HG1 . 27334 1 72 . 1 1 9 9 VAL HG13 H 1 0.768 . . . . . . . . 9 V HG1 . 27334 1 73 . 1 1 9 9 VAL HG21 H 1 0.763 . . . . . . . . 9 V HG2 . 27334 1 74 . 1 1 9 9 VAL HG22 H 1 0.763 . . . . . . . . 9 V HG2 . 27334 1 75 . 1 1 9 9 VAL HG23 H 1 0.763 . . . . . . . . 9 V HG2 . 27334 1 76 . 1 1 9 9 VAL C C 13 176.451 . . . . . . . . 9 V CO . 27334 1 77 . 1 1 9 9 VAL CA C 13 62.527 . . . . . . . . 9 V CA . 27334 1 78 . 1 1 9 9 VAL CB C 13 32.151 . . . . . . . . 9 V CB . 27334 1 79 . 1 1 9 9 VAL CG1 C 13 21.167 . . . . . . . . 9 V CG1 . 27334 1 80 . 1 1 9 9 VAL CG2 C 13 20.666 . . . . . . . . 9 V CG2 . 27334 1 81 . 1 1 9 9 VAL N N 15 120.633 . . . . . . . . 9 V N . 27334 1 82 . 1 1 10 10 ARG H H 1 8.291 . . . . . . . . 10 R H . 27334 1 83 . 1 1 10 10 ARG HA H 1 4.128 . . . . . . . . 10 R HA . 27334 1 84 . 1 1 10 10 ARG HB2 H 1 1.674 . . . . . . . . 10 R HB2 . 27334 1 85 . 1 1 10 10 ARG HB3 H 1 1.541 . . . . . . . . 10 R HB3 . 27334 1 86 . 1 1 10 10 ARG C C 13 176.757 . . . . . . . . 10 R CO . 27334 1 87 . 1 1 10 10 ARG CA C 13 56.355 . . . . . . . . 10 R CA . 27334 1 88 . 1 1 10 10 ARG CB C 13 30.494 . . . . . . . . 10 R CB . 27334 1 89 . 1 1 10 10 ARG CG C 13 27.143 . . . . . . . . 10 R CG . 27334 1 90 . 1 1 10 10 ARG CD C 13 43.192 . . . . . . . . 10 R CD . 27334 1 91 . 1 1 10 10 ARG N N 15 123.904 . . . . . . . . 10 R N . 27334 1 92 . 1 1 11 11 GLY H H 1 8.210 . . . . . . . . 11 G H . 27334 1 93 . 1 1 11 11 GLY HA2 H 1 3.782 . . . . . . . . 11 G HA2 . 27334 1 94 . 1 1 11 11 GLY CA C 13 44.888 . . . . . . . . 11 G CA . 27334 1 95 . 1 1 11 11 GLY N N 15 109.269 . . . . . . . . 11 G N . 27334 1 96 . 1 1 12 12 GLU H H 1 8.103 . . . . . . . . 12 E H . 27334 1 97 . 1 1 12 12 GLU HA H 1 4.424 . . . . . . . . 12 E HA . 27334 1 98 . 1 1 12 12 GLU HB2 H 1 1.895 . . . . . . . . 12 E HB2 . 27334 1 99 . 1 1 12 12 GLU HB3 H 1 1.851 . . . . . . . . 12 E HB3 . 27334 1 100 . 1 1 12 12 GLU HG2 H 1 2.122 . . . . . . . . 12 E HG2 . 27334 1 101 . 1 1 12 12 GLU CA C 13 54.344 . . . . . . . . 12 E CA . 27334 1 102 . 1 1 12 12 GLU CB C 13 29.466 . . . . . . . . 12 E CB . 27334 1 103 . 1 1 12 12 GLU N N 15 121.809 . . . . . . . . 12 E N . 27334 1 104 . 1 1 13 13 PRO HA H 1 4.247 . . . . . . . . 13 P HA . 27334 1 105 . 1 1 13 13 PRO HB2 H 1 2.168 . . . . . . . . 13 P HB2 . 27334 1 106 . 1 1 13 13 PRO HB3 H 1 2.134 . . . . . . . . 13 P HB3 . 27334 1 107 . 1 1 13 13 PRO HG2 H 1 1.860 . . . . . . . . 13 P HG2 . 27334 1 108 . 1 1 13 13 PRO HD2 H 1 3.653 . . . . . . . . 13 P HD2 . 27334 1 109 . 1 1 13 13 PRO HD3 H 1 3.467 . . . . . . . . 13 P HD3 . 27334 1 110 . 1 1 13 13 PRO C C 13 176.650 . . . . . . . . 13 P CO . 27334 1 111 . 1 1 13 13 PRO CA C 13 62.661 . . . . . . . . 13 P CA . 27334 1 112 . 1 1 13 13 PRO CB C 13 32.022 . . . . . . . . 13 P CB . 27334 1 113 . 1 1 13 13 PRO CG C 13 27.411 . . . . . . . . 13 P CG . 27334 1 114 . 1 1 13 13 PRO CD C 13 50.264 . . . . . . . . 13 P CD . 27334 1 115 . 1 1 14 14 ARG H H 1 8.336 . . . . . . . . 14 R H . 27334 1 116 . 1 1 14 14 ARG HA H 1 4.117 . . . . . . . . 14 R HA . 27334 1 117 . 1 1 14 14 ARG HB3 H 1 1.629 . . . . . . . . 14 R HB3 . 27334 1 118 . 1 1 14 14 ARG HE H 1 7.185 . . . . . . . . 14 R HE . 27334 1 119 . 1 1 14 14 ARG C C 13 176.636 . . . . . . . . 14 R CO . 27334 1 120 . 1 1 14 14 ARG CA C 13 55.880 . . . . . . . . 14 R CA . 27334 1 121 . 1 1 14 14 ARG CB C 13 30.584 . . . . . . . . 14 R CB . 27334 1 122 . 1 1 14 14 ARG CG C 13 27.070 . . . . . . . . 14 R CG . 27334 1 123 . 1 1 14 14 ARG CD C 13 43.160 . . . . . . . . 14 R CD . 27334 1 124 . 1 1 14 14 ARG N N 15 121.789 . . . . . . . . 14 R N . 27334 1 125 . 1 1 14 14 ARG NE N 15 84.438 . . . . . . . . 14 R NE . 27334 1 126 . 1 1 15 15 ARG H H 1 8.402 . . . . . . . . 15 R H . 27334 1 127 . 1 1 15 15 ARG HA H 1 4.114 . . . . . . . . 15 R HA . 27334 1 128 . 1 1 15 15 ARG HB2 H 1 1.787 . . . . . . . . 15 R HB2 . 27334 1 129 . 1 1 15 15 ARG HB3 H 1 1.640 . . . . . . . . 15 R HB3 . 27334 1 130 . 1 1 15 15 ARG HE H 1 7.103 . . . . . . . . 15 R HE . 27334 1 131 . 1 1 15 15 ARG C C 13 175.932 . . . . . . . . 15 R CO . 27334 1 132 . 1 1 15 15 ARG CA C 13 55.889 . . . . . . . . 15 R CA . 27334 1 133 . 1 1 15 15 ARG CB C 13 30.766 . . . . . . . . 15 R CB . 27334 1 134 . 1 1 15 15 ARG CG C 13 27.002 . . . . . . . . 15 R CG . 27334 1 135 . 1 1 15 15 ARG CD C 13 43.174 . . . . . . . . 15 R CD . 27334 1 136 . 1 1 15 15 ARG N N 15 122.085 . . . . . . . . 15 R N . 27334 1 137 . 1 1 15 15 ARG NE N 15 84.372 . . . . . . . . 15 R NE . 27334 1 138 . 1 1 16 16 ALA H H 1 8.354 . . . . . . . . 16 A H . 27334 1 139 . 1 1 16 16 ALA HA H 1 4.104 . . . . . . . . 16 A HA . 27334 1 140 . 1 1 16 16 ALA HB1 H 1 1.246 . . . . . . . . 16 A HB . 27334 1 141 . 1 1 16 16 ALA HB2 H 1 1.246 . . . . . . . . 16 A HB . 27334 1 142 . 1 1 16 16 ALA HB3 H 1 1.246 . . . . . . . . 16 A HB . 27334 1 143 . 1 1 16 16 ALA C C 13 177.612 . . . . . . . . 16 A CO . 27334 1 144 . 1 1 16 16 ALA CA C 13 52.337 . . . . . . . . 16 A CA . 27334 1 145 . 1 1 16 16 ALA CB C 13 19.004 . . . . . . . . 16 A CB . 27334 1 146 . 1 1 16 16 ALA N N 15 126.163 . . . . . . . . 16 A N . 27334 1 147 . 1 1 17 17 ALA H H 1 8.148 . . . . . . . . 17 A H . 27334 1 148 . 1 1 17 17 ALA HA H 1 4.088 . . . . . . . . 17 A HA . 27334 1 149 . 1 1 17 17 ALA HB1 H 1 1.222 . . . . . . . . 17 A HB . 27334 1 150 . 1 1 17 17 ALA HB2 H 1 1.222 . . . . . . . . 17 A HB . 27334 1 151 . 1 1 17 17 ALA HB3 H 1 1.222 . . . . . . . . 17 A HB . 27334 1 152 . 1 1 17 17 ALA C C 13 177.516 . . . . . . . . 17 A CO . 27334 1 153 . 1 1 17 17 ALA CA C 13 52.346 . . . . . . . . 17 A CA . 27334 1 154 . 1 1 17 17 ALA CB C 13 18.983 . . . . . . . . 17 A CB . 27334 1 155 . 1 1 17 17 ALA N N 15 123.361 . . . . . . . . 17 A N . 27334 1 156 . 1 1 18 18 ALA H H 1 8.199 . . . . . . . . 18 A H . 27334 1 157 . 1 1 18 18 ALA HA H 1 4.108 . . . . . . . . 18 A HA . 27334 1 158 . 1 1 18 18 ALA HB1 H 1 1.222 . . . . . . . . 18 A HB . 27334 1 159 . 1 1 18 18 ALA HB2 H 1 1.222 . . . . . . . . 18 A HB . 27334 1 160 . 1 1 18 18 ALA HB3 H 1 1.222 . . . . . . . . 18 A HB . 27334 1 161 . 1 1 18 18 ALA CA C 13 52.304 . . . . . . . . 18 A CA . 27334 1 162 . 1 1 18 18 ALA CB C 13 19.002 . . . . . . . . 18 A CB . 27334 1 163 . 1 1 18 18 ALA N N 15 123.584 . . . . . . . . 18 A N . 27334 1 164 . 1 1 19 19 ALA H H 1 8.278 . . . . . . . . 19 A H . 27334 1 165 . 1 1 19 19 ALA CA C 13 52.438 . . . . . . . . 19 A CA . 27334 1 166 . 1 1 19 19 ALA N N 15 123.033 . . . . . . . . 19 A N . 27334 1 167 . 1 1 20 20 ALA HB1 H 1 1.238 . . . . . . . . 20 A HB . 27334 1 168 . 1 1 20 20 ALA HB2 H 1 1.238 . . . . . . . . 20 A HB . 27334 1 169 . 1 1 20 20 ALA HB3 H 1 1.238 . . . . . . . . 20 A HB . 27334 1 170 . 1 1 20 20 ALA C C 13 178.288 . . . . . . . . 20 A CO . 27334 1 171 . 1 1 20 20 ALA CA C 13 52.539 . . . . . . . . 20 A CA . 27334 1 172 . 1 1 20 20 ALA CB C 13 18.964 . . . . . . . . 20 A CB . 27334 1 173 . 1 1 21 21 GLY H H 1 8.288 . . . . . . . . 21 G H . 27334 1 174 . 1 1 21 21 GLY HA3 H 1 3.816 . . . . . . . . 21 G HA3 . 27334 1 175 . 1 1 21 21 GLY C C 13 174.640 . . . . . . . . 21 G CO . 27334 1 176 . 1 1 21 21 GLY CA C 13 45.248 . . . . . . . . 21 G CA . 27334 1 177 . 1 1 21 21 GLY N N 15 108.174 . . . . . . . . 21 G N . 27334 1 178 . 1 1 22 22 GLY H H 1 8.178 . . . . . . . . 22 G H . 27334 1 179 . 1 1 22 22 GLY HA3 H 1 3.819 . . . . . . . . 22 G HA3 . 27334 1 180 . 1 1 22 22 GLY C C 13 174.275 . . . . . . . . 22 G CO . 27334 1 181 . 1 1 22 22 GLY CA C 13 45.326 . . . . . . . . 22 G CA . 27334 1 182 . 1 1 22 22 GLY N N 15 108.808 . . . . . . . . 22 G N . 27334 1 183 . 1 1 23 23 ALA H H 1 8.226 . . . . . . . . 23 A H . 27334 1 184 . 1 1 23 23 ALA HA H 1 4.098 . . . . . . . . 23 A HA . 27334 1 185 . 1 1 23 23 ALA HB1 H 1 1.257 . . . . . . . . 23 A HB . 27334 1 186 . 1 1 23 23 ALA HB2 H 1 1.257 . . . . . . . . 23 A HB . 27334 1 187 . 1 1 23 23 ALA HB3 H 1 1.257 . . . . . . . . 23 A HB . 27334 1 188 . 1 1 23 23 ALA C C 13 178.576 . . . . . . . . 23 A CO . 27334 1 189 . 1 1 23 23 ALA CA C 13 53.141 . . . . . . . . 23 A CA . 27334 1 190 . 1 1 23 23 ALA CB C 13 18.741 . . . . . . . . 23 A CB . 27334 1 191 . 1 1 23 23 ALA N N 15 124.313 . . . . . . . . 23 A N . 27334 1 192 . 1 1 24 24 ALA H H 1 8.258 . . . . . . . . 24 A H . 27334 1 193 . 1 1 24 24 ALA HB1 H 1 1.234 . . . . . . . . 24 A HB . 27334 1 194 . 1 1 24 24 ALA HB2 H 1 1.234 . . . . . . . . 24 A HB . 27334 1 195 . 1 1 24 24 ALA HB3 H 1 1.234 . . . . . . . . 24 A HB . 27334 1 196 . 1 1 24 24 ALA C C 13 178.528 . . . . . . . . 24 A CO . 27334 1 197 . 1 1 24 24 ALA CA C 13 53.156 . . . . . . . . 24 A CA . 27334 1 198 . 1 1 24 24 ALA CB C 13 18.564 . . . . . . . . 24 A CB . 27334 1 199 . 1 1 24 24 ALA N N 15 122.865 . . . . . . . . 24 A N . 27334 1 200 . 1 1 25 25 ALA H H 1 7.986 . . . . . . . . 25 A H . 27334 1 201 . 1 1 25 25 ALA HA H 1 4.057 . . . . . . . . 25 A HA . 27334 1 202 . 1 1 25 25 ALA HB1 H 1 1.247 . . . . . . . . 25 A HB . 27334 1 203 . 1 1 25 25 ALA HB2 H 1 1.247 . . . . . . . . 25 A HB . 27334 1 204 . 1 1 25 25 ALA HB3 H 1 1.247 . . . . . . . . 25 A HB . 27334 1 205 . 1 1 25 25 ALA C C 13 178.584 . . . . . . . . 25 A CO . 27334 1 206 . 1 1 25 25 ALA CA C 13 53.136 . . . . . . . . 25 A CA . 27334 1 207 . 1 1 25 25 ALA CB C 13 18.505 . . . . . . . . 25 A CB . 27334 1 208 . 1 1 25 25 ALA N N 15 122.446 . . . . . . . . 25 A N . 27334 1 209 . 1 1 26 26 ALA H H 1 7.991 . . . . . . . . 26 A H . 27334 1 210 . 1 1 26 26 ALA HA H 1 4.068 . . . . . . . . 26 A HA . 27334 1 211 . 1 1 26 26 ALA HB1 H 1 1.244 . . . . . . . . 26 A HB . 27334 1 212 . 1 1 26 26 ALA HB2 H 1 1.244 . . . . . . . . 26 A HB . 27334 1 213 . 1 1 26 26 ALA HB3 H 1 1.244 . . . . . . . . 26 A HB . 27334 1 214 . 1 1 26 26 ALA CA C 13 53.156 . . . . . . . . 26 A CA . 27334 1 215 . 1 1 26 26 ALA CB C 13 18.577 . . . . . . . . 26 A CB . 27334 1 216 . 1 1 26 26 ALA N N 15 122.792 . . . . . . . . 26 A N . 27334 1 217 . 1 1 27 27 ALA C C 13 178.362 . . . . . . . . 27 A CO . 27334 1 218 . 1 1 27 27 ALA CA C 13 53.029 . . . . . . . . 27 A CA . 27334 1 219 . 1 1 27 27 ALA CB C 13 18.517 . . . . . . . . 27 A CB . 27334 1 220 . 1 1 28 28 ALA H H 1 7.920 . . . . . . . . 28 A H . 27334 1 221 . 1 1 28 28 ALA HA H 1 4.086 . . . . . . . . 28 A HA . 27334 1 222 . 1 1 28 28 ALA HB1 H 1 1.263 . . . . . . . . 28 A HB . 27334 1 223 . 1 1 28 28 ALA HB2 H 1 1.263 . . . . . . . . 28 A HB . 27334 1 224 . 1 1 28 28 ALA HB3 H 1 1.263 . . . . . . . . 28 A HB . 27334 1 225 . 1 1 28 28 ALA C C 13 178.396 . . . . . . . . 28 A CO . 27334 1 226 . 1 1 28 28 ALA CA C 13 52.993 . . . . . . . . 28 A CA . 27334 1 227 . 1 1 28 28 ALA CB C 13 18.593 . . . . . . . . 28 A CB . 27334 1 228 . 1 1 28 28 ALA N N 15 122.199 . . . . . . . . 28 A N . 27334 1 229 . 1 1 29 29 ARG H H 1 7.966 . . . . . . . . 29 R H . 27334 1 230 . 1 1 29 29 ARG HA H 1 4.093 . . . . . . . . 29 R HA . 27334 1 231 . 1 1 29 29 ARG HB2 H 1 1.685 . . . . . . . . 29 R HB2 . 27334 1 232 . 1 1 29 29 ARG C C 13 176.792 . . . . . . . . 29 R CO . 27334 1 233 . 1 1 29 29 ARG CA C 13 56.726 . . . . . . . . 29 R CA . 27334 1 234 . 1 1 29 29 ARG CB C 13 30.455 . . . . . . . . 29 R CB . 27334 1 235 . 1 1 29 29 ARG CD C 13 43.294 . . . . . . . . 29 R CD . 27334 1 236 . 1 1 29 29 ARG N N 15 119.475 . . . . . . . . 29 R N . 27334 1 237 . 1 1 30 30 GLN H H 1 8.137 . . . . . . . . 30 Q H . 27334 1 238 . 1 1 30 30 GLN HA H 1 4.089 . . . . . . . . 30 Q HA . 27334 1 239 . 1 1 30 30 GLN HB2 H 1 1.904 . . . . . . . . 30 Q HB2 . 27334 1 240 . 1 1 30 30 GLN HG2 H 1 2.214 . . . . . . . . 30 Q HG2 . 27334 1 241 . 1 1 30 30 GLN HG3 H 1 2.138 . . . . . . . . 30 Q HG3 . 27334 1 242 . 1 1 30 30 GLN CA C 13 56.340 . . . . . . . . 30 Q CA . 27334 1 243 . 1 1 30 30 GLN CB C 13 29.009 . . . . . . . . 30 Q CB . 27334 1 244 . 1 1 30 30 GLN N N 15 120.787 . . . . . . . . 30 Q N . 27334 1 245 . 1 1 31 31 GLN C C 13 176.526 . . . . . . . . 31 Q CO . 27334 1 246 . 1 1 31 31 GLN CA C 13 56.294 . . . . . . . . 31 Q CA . 27334 1 247 . 1 1 31 31 GLN CB C 13 29.218 . . . . . . . . 31 Q CB . 27334 1 248 . 1 1 31 31 GLN CG C 13 33.761 . . . . . . . . 31 Q CG . 27334 1 249 . 1 1 32 32 THR H H 1 8.115 . . . . . . . . 32 T H . 27334 1 250 . 1 1 32 32 THR HA H 1 4.146 . . . . . . . . 32 T HA . 27334 1 251 . 1 1 32 32 THR HB H 1 4.068 . . . . . . . . 32 T HB . 27334 1 252 . 1 1 32 32 THR HG21 H 1 1.051 . . . . . . . . 32 T HG2 . 27334 1 253 . 1 1 32 32 THR HG22 H 1 1.051 . . . . . . . . 32 T HG2 . 27334 1 254 . 1 1 32 32 THR HG23 H 1 1.051 . . . . . . . . 32 T HG2 . 27334 1 255 . 1 1 32 32 THR C C 13 174.795 . . . . . . . . 32 T CO . 27334 1 256 . 1 1 32 32 THR CA C 13 62.624 . . . . . . . . 32 T CA . 27334 1 257 . 1 1 32 32 THR CB C 13 69.583 . . . . . . . . 32 T CB . 27334 1 258 . 1 1 32 32 THR CG2 C 13 21.770 . . . . . . . . 32 T CG . 27334 1 259 . 1 1 32 32 THR N N 15 115.297 . . . . . . . . 32 T N . 27334 1 260 . 1 1 33 33 GLN H H 1 8.322 . . . . . . . . 33 Q H . 27334 1 261 . 1 1 33 33 GLN HA H 1 4.128 . . . . . . . . 33 Q HA . 27334 1 262 . 1 1 33 33 GLN HB2 H 1 1.897 . . . . . . . . 33 Q HB2 . 27334 1 263 . 1 1 33 33 GLN HG2 H 1 2.210 . . . . . . . . 33 Q HG2 . 27334 1 264 . 1 1 33 33 GLN CA C 13 56.144 . . . . . . . . 33 Q CA . 27334 1 265 . 1 1 33 33 GLN CB C 13 29.091 . . . . . . . . 33 Q CB . 27334 1 266 . 1 1 33 33 GLN N N 15 122.359 . . . . . . . . 33 Q N . 27334 1 267 . 1 1 36 36 GLN HA H 1 4.126 . . . . . . . . 36 Q HA . 27334 1 268 . 1 1 36 36 GLN HG2 H 1 2.206 . . . . . . . . 36 Q HG2 . 27334 1 269 . 1 1 36 36 GLN CA C 13 56.188 . . . . . . . . 36 Q CA . 27334 1 270 . 1 1 36 36 GLN CB C 13 29.051 . . . . . . . . 36 Q CB . 27334 1 271 . 1 1 36 36 GLN CG C 13 33.666 . . . . . . . . 36 Q CG . 27334 1 272 . 1 1 37 37 GLN H H 1 8.309 . . . . . . . . 37 Q H . 27334 1 273 . 1 1 37 37 GLN HA H 1 4.123 . . . . . . . . 37 Q HA . 27334 1 274 . 1 1 37 37 GLN HB2 H 1 1.917 . . . . . . . . 37 Q HB2 . 27334 1 275 . 1 1 37 37 GLN HB3 H 1 1.826 . . . . . . . . 37 Q HB3 . 27334 1 276 . 1 1 37 37 GLN HG2 H 1 2.189 . . . . . . . . 37 Q HG2 . 27334 1 277 . 1 1 37 37 GLN C C 13 175.622 . . . . . . . . 37 Q CO . 27334 1 278 . 1 1 37 37 GLN CA C 13 55.837 . . . . . . . . 37 Q CA . 27334 1 279 . 1 1 37 37 GLN CB C 13 29.238 . . . . . . . . 37 Q CB . 27334 1 280 . 1 1 37 37 GLN CG C 13 33.708 . . . . . . . . 37 Q CG . 27334 1 281 . 1 1 37 37 GLN N N 15 121.213 . . . . . . . . 37 Q N . 27334 1 282 . 1 1 38 38 ASN H H 1 8.371 . . . . . . . . 38 N H . 27334 1 283 . 1 1 38 38 ASN HA H 1 4.535 . . . . . . . . 38 N HA . 27334 1 284 . 1 1 38 38 ASN HB2 H 1 2.654 . . . . . . . . 38 N HB2 . 27334 1 285 . 1 1 38 38 ASN HB3 H 1 2.570 . . . . . . . . 38 N HB3 . 27334 1 286 . 1 1 38 38 ASN HD21 H 1 7.508 . . . . . . . . 38 N HD21 . 27334 1 287 . 1 1 38 38 ASN HD22 H 1 6.817 . . . . . . . . 38 N HD22 . 27334 1 288 . 1 1 38 38 ASN C C 13 174.619 . . . . . . . . 38 N CO . 27334 1 289 . 1 1 38 38 ASN CA C 13 53.197 . . . . . . . . 38 N CA . 27334 1 290 . 1 1 38 38 ASN CB C 13 38.634 . . . . . . . . 38 N CB . 27334 1 291 . 1 1 38 38 ASN N N 15 119.504 . . . . . . . . 38 N N . 27334 1 292 . 1 1 38 38 ASN ND2 N 15 112.634 . . . . . . . . 38 N ND2 . 27334 1 293 . 1 1 39 39 GLN H H 1 8.202 . . . . . . . . 39 Q H . 27334 1 294 . 1 1 39 39 GLN HA H 1 4.448 . . . . . . . . 39 Q HA . 27334 1 295 . 1 1 39 39 GLN HB2 H 1 1.920 . . . . . . . . 39 Q HB2 . 27334 1 296 . 1 1 39 39 GLN HG2 H 1 2.208 . . . . . . . . 39 Q HG2 . 27334 1 297 . 1 1 39 39 GLN CA C 13 55.940 . . . . . . . . 39 Q CA . 27334 1 298 . 1 1 39 39 GLN CB C 13 28.813 . . . . . . . . 39 Q CB . 27334 1 299 . 1 1 39 39 GLN N N 15 121.411 . . . . . . . . 39 Q N . 27334 1 300 . 1 1 40 40 PRO HD3 H 1 3.505 . . . . . . . . 40 P HD3 . 27334 1 301 . 1 1 43 43 PRO CA C 13 62.912 . . . . . . . . 43 P CA . 27334 1 302 . 1 1 43 43 PRO CB C 13 31.940 . . . . . . . . 43 P CB . 27334 1 303 . 1 1 43 43 PRO CG C 13 27.439 . . . . . . . . 43 P CG . 27334 1 304 . 1 1 43 43 PRO CD C 13 50.479 . . . . . . . . 43 P CD . 27334 1 305 . 1 1 44 44 GLN H H 1 8.386 . . . . . . . . 44 Q H . 27334 1 306 . 1 1 44 44 GLN HA H 1 4.098 . . . . . . . . 44 Q HA . 27334 1 307 . 1 1 44 44 GLN HG2 H 1 2.191 . . . . . . . . 44 Q HG2 . 27334 1 308 . 1 1 44 44 GLN CA C 13 53.499 . . . . . . . . 44 Q CA . 27334 1 309 . 1 1 44 44 GLN CB C 13 30.362 . . . . . . . . 44 Q CB . 27334 1 310 . 1 1 44 44 GLN N N 15 121.426 . . . . . . . . 44 Q N . 27334 1 311 . 1 1 45 45 PRO CA C 13 63.020 . . . . . . . . 45 P CA . 27334 1 312 . 1 1 45 45 PRO CB C 13 32.016 . . . . . . . . 45 P CB . 27334 1 313 . 1 1 45 45 PRO CG C 13 27.465 . . . . . . . . 45 P CG . 27334 1 314 . 1 1 45 45 PRO CD C 13 50.539 . . . . . . . . 45 P CD . 27334 1 315 . 1 1 46 46 GLN H H 1 8.481 . . . . . . . . 46 Q H . 27334 1 316 . 1 1 46 46 GLN HA H 1 4.210 . . . . . . . . 46 Q HA . 27334 1 317 . 1 1 46 46 GLN HB2 H 1 1.820 . . . . . . . . 46 Q HB2 . 27334 1 318 . 1 1 46 46 GLN HG2 H 1 2.192 . . . . . . . . 46 Q HG2 . 27334 1 319 . 1 1 46 46 GLN C C 13 176.004 . . . . . . . . 46 Q CO . 27334 1 320 . 1 1 46 46 GLN CA C 13 55.691 . . . . . . . . 46 Q CA . 27334 1 321 . 1 1 46 46 GLN CB C 13 29.271 . . . . . . . . 46 Q CB . 27334 1 322 . 1 1 46 46 GLN CG C 13 33.701 . . . . . . . . 46 Q CG . 27334 1 323 . 1 1 46 46 GLN N N 15 120.978 . . . . . . . . 46 Q N . 27334 1 324 . 1 1 47 47 ARG H H 1 8.355 . . . . . . . . 47 R H . 27334 1 325 . 1 1 47 47 ARG HA H 1 4.126 . . . . . . . . 47 R HA . 27334 1 326 . 1 1 47 47 ARG HB2 H 1 1.863 . . . . . . . . 47 R HB2 . 27334 1 327 . 1 1 47 47 ARG HG2 H 1 1.614 . . . . . . . . 47 R HG2 . 27334 1 328 . 1 1 47 47 ARG CA C 13 55.877 . . . . . . . . 47 R CA . 27334 1 329 . 1 1 47 47 ARG CB C 13 30.653 . . . . . . . . 47 R CB . 27334 1 330 . 1 1 47 47 ARG N N 15 122.853 . . . . . . . . 47 R N . 27334 1 331 . 1 1 56 56 ARG CA C 13 55.918 . . . . . . . . 56 R CA . 27334 1 332 . 1 1 56 56 ARG CB C 13 30.793 . . . . . . . . 56 R CB . 27334 1 333 . 1 1 56 56 ARG CG C 13 27.096 . . . . . . . . 56 R CG . 27334 1 334 . 1 1 56 56 ARG CD C 13 43.214 . . . . . . . . 56 R CD . 27334 1 335 . 1 1 57 57 ARG H H 1 8.447 . . . . . . . . 57 R H . 27334 1 336 . 1 1 57 57 ARG HA H 1 4.168 . . . . . . . . 57 R HA . 27334 1 337 . 1 1 57 57 ARG HB2 H 1 1.623 . . . . . . . . 57 R HB2 . 27334 1 338 . 1 1 57 57 ARG C C 13 176.322 . . . . . . . . 57 R CO . 27334 1 339 . 1 1 57 57 ARG CA C 13 55.816 . . . . . . . . 57 R CA . 27334 1 340 . 1 1 57 57 ARG CB C 13 30.762 . . . . . . . . 57 R CB . 27334 1 341 . 1 1 57 57 ARG CG C 13 27.136 . . . . . . . . 57 R CG . 27334 1 342 . 1 1 57 57 ARG CD C 13 43.238 . . . . . . . . 57 R CD . 27334 1 343 . 1 1 57 57 ARG N N 15 123.526 . . . . . . . . 57 R N . 27334 1 344 . 1 1 58 58 THR H H 1 8.266 . . . . . . . . 58 T H . 27334 1 345 . 1 1 58 58 THR HA H 1 4.139 . . . . . . . . 58 T HA . 27334 1 346 . 1 1 58 58 THR HG21 H 1 1.046 . . . . . . . . 58 T HG2 . 27334 1 347 . 1 1 58 58 THR HG22 H 1 1.046 . . . . . . . . 58 T HG2 . 27334 1 348 . 1 1 58 58 THR HG23 H 1 1.046 . . . . . . . . 58 T HG2 . 27334 1 349 . 1 1 58 58 THR C C 13 174.014 . . . . . . . . 58 T CO . 27334 1 350 . 1 1 58 58 THR CA C 13 61.933 . . . . . . . . 58 T CA . 27334 1 351 . 1 1 58 58 THR CB C 13 69.684 . . . . . . . . 58 T CB . 27334 1 352 . 1 1 58 58 THR CG2 C 13 21.905 . . . . . . . . 58 T CG2 . 27334 1 353 . 1 1 58 58 THR N N 15 116.284 . . . . . . . . 58 T N . 27334 1 354 . 1 1 59 59 ARG H H 1 8.253 . . . . . . . . 59 R H . 27334 1 355 . 1 1 59 59 ARG HA H 1 4.256 . . . . . . . . 59 R HA . 27334 1 356 . 1 1 59 59 ARG HB2 H 1 1.655 . . . . . . . . 59 R HB2 . 27334 1 357 . 1 1 59 59 ARG HG2 H 1 1.535 . . . . . . . . 59 R HG2 . 27334 1 358 . 1 1 59 59 ARG CA C 13 53.710 . . . . . . . . 59 R CA . 27334 1 359 . 1 1 59 59 ARG CB C 13 30.260 . . . . . . . . 59 R CB . 27334 1 360 . 1 1 59 59 ARG N N 15 123.989 . . . . . . . . 59 R N . 27334 1 361 . 1 1 60 60 PRO C C 13 176.752 . . . . . . . . 60 P CO . 27334 1 362 . 1 1 60 60 PRO CA C 13 63.538 . . . . . . . . 60 P CA . 27334 1 363 . 1 1 60 60 PRO CB C 13 31.947 . . . . . . . . 60 P CB . 27334 1 364 . 1 1 60 60 PRO CG C 13 27.514 . . . . . . . . 60 P CG . 27334 1 365 . 1 1 60 60 PRO CD C 13 50.625 . . . . . . . . 60 P CD . 27334 1 366 . 1 1 61 61 GLU H H 1 8.506 . . . . . . . . 61 E H . 27334 1 367 . 1 1 61 61 GLU HA H 1 4.095 . . . . . . . . 61 E HA . 27334 1 368 . 1 1 61 61 GLU HB2 H 1 1.778 . . . . . . . . 61 E HB2 . 27334 1 369 . 1 1 61 61 GLU HG2 H 1 2.137 . . . . . . . . 61 E HG2 . 27334 1 370 . 1 1 61 61 GLU C C 13 175.475 . . . . . . . . 61 E CO . 27334 1 371 . 1 1 61 61 GLU CA C 13 56.567 . . . . . . . . 61 E CA . 27334 1 372 . 1 1 61 61 GLU CB C 13 29.851 . . . . . . . . 61 E CB . 27334 1 373 . 1 1 61 61 GLU CG C 13 36.240 . . . . . . . . 61 E CG . 27334 1 374 . 1 1 61 61 GLU N N 15 119.708 . . . . . . . . 61 E N . 27334 1 375 . 1 1 62 62 ASP H H 1 7.769 . . . . . . . . 62 D H . 27334 1 376 . 1 1 62 62 ASP HA H 1 4.134 . . . . . . . . 62 D HA . 27334 1 377 . 1 1 62 62 ASP HB2 H 1 2.433 . . . . . . . . 62 D HB2 . 27334 1 378 . 1 1 62 62 ASP CA C 13 56.146 . . . . . . . . 62 D CA . 27334 1 379 . 1 1 62 62 ASP CB C 13 41.890 . . . . . . . . 62 D CB . 27334 1 380 . 1 1 62 62 ASP N N 15 126.775 . . . . . . . . 62 D N . 27334 1 stop_ save_