data_28034 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 28034 _Entry.Title ; Backbone resonance assignments for the HSP27 (HSPB1) alpha-crystallin domain monomer ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-10-29 _Entry.Accession_date 2019-10-29 _Entry.Last_release_date 2019-10-30 _Entry.Original_release_date 2019-10-30 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.6.0 _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_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 Reid Alderson . . . . 28034 2 Ad Bax . . . . 28034 3 Andrew Baldwin . . . . 28034 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 28034 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 167 28034 '15N chemical shifts' 80 28034 '1H chemical shifts' 80 28034 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 . . 2020-06-03 2019-10-29 update BMRB 'update entry citation' 28034 1 . . 2020-02-26 2019-10-29 original author 'original release' 28034 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 25645 'HSPB1 ACD' 28034 BMRB 26994 'Proline isomerization in the C-terminal region of HSP27' 28034 BMRB 27046 'oxidized alpha-crystallin domain of HSP27 (HSPB1)' 28034 BMRB 27681 'HSPB1 containing residues 1-176' 28034 PDB 2N3J . 28034 PDB 4MJH . 28034 PDB 6GJH . 28034 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 28034 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 32081587 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Conditional disorder in small heat-shock proteins ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 432 _Citation.Journal_issue 9 _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 3033 _Citation.Page_last 3049 _Citation.Year 2020 _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 'T. Reid' Alderson T. R. . . 28034 1 2 Jinfa Ying J. . . . 28034 1 3 Ad Bax A. . . . 28034 1 4 Justin Benesch . . . . 28034 1 5 Andrew Baldwin A. J. . . 28034 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 28034 _Assembly.ID 1 _Assembly.Name 'HSP27 alpha-crystallin domain monomer' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 9831.97 _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 'HSP27 (HSPB1)' 1 $HSP27_(HSPB1) A . yes native no no . . . 28034 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_HSP27_(HSPB1) _Entity.Sf_category entity _Entity.Sf_framecode HSP27_(HSPB1) _Entity.Entry_ID 28034 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'HSP27 (HSPB1)' _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 ; GVSEIRHTADRWRVSLDVNH FAPDELTVKTKDGVVEITGK HEERQDEHGYISRSFTRKYT LPPGVDPTQVSSSLSPEGTL TVEAPMPK ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'This construct contains the C137S mutation to prevent disulfide bond formation."' _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 88 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment 'alpha-crystallin domain of HSP27' _Entity.Mutation C137S _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 . GLY . 28034 1 2 . VAL . 28034 1 3 . SER . 28034 1 4 . GLU . 28034 1 5 . ILE . 28034 1 6 . ARG . 28034 1 7 . HIS . 28034 1 8 . THR . 28034 1 9 . ALA . 28034 1 10 . ASP . 28034 1 11 . ARG . 28034 1 12 . TRP . 28034 1 13 . ARG . 28034 1 14 . VAL . 28034 1 15 . SER . 28034 1 16 . LEU . 28034 1 17 . ASP . 28034 1 18 . VAL . 28034 1 19 . ASN . 28034 1 20 . HIS . 28034 1 21 . PHE . 28034 1 22 . ALA . 28034 1 23 . PRO . 28034 1 24 . ASP . 28034 1 25 . GLU . 28034 1 26 . LEU . 28034 1 27 . THR . 28034 1 28 . VAL . 28034 1 29 . LYS . 28034 1 30 . THR . 28034 1 31 . LYS . 28034 1 32 . ASP . 28034 1 33 . GLY . 28034 1 34 . VAL . 28034 1 35 . VAL . 28034 1 36 . GLU . 28034 1 37 . ILE . 28034 1 38 . THR . 28034 1 39 . GLY . 28034 1 40 . LYS . 28034 1 41 . HIS . 28034 1 42 . GLU . 28034 1 43 . GLU . 28034 1 44 . ARG . 28034 1 45 . GLN . 28034 1 46 . ASP . 28034 1 47 . GLU . 28034 1 48 . HIS . 28034 1 49 . GLY . 28034 1 50 . TYR . 28034 1 51 . ILE . 28034 1 52 . SER . 28034 1 53 . ARG . 28034 1 54 . SER . 28034 1 55 . PHE . 28034 1 56 . THR . 28034 1 57 . ARG . 28034 1 58 . LYS . 28034 1 59 . TYR . 28034 1 60 . THR . 28034 1 61 . LEU . 28034 1 62 . PRO . 28034 1 63 . PRO . 28034 1 64 . GLY . 28034 1 65 . VAL . 28034 1 66 . ASP . 28034 1 67 . PRO . 28034 1 68 . THR . 28034 1 69 . GLN . 28034 1 70 . VAL . 28034 1 71 . SER . 28034 1 72 . SER . 28034 1 73 . SER . 28034 1 74 . LEU . 28034 1 75 . SER . 28034 1 76 . PRO . 28034 1 77 . GLU . 28034 1 78 . GLY . 28034 1 79 . THR . 28034 1 80 . LEU . 28034 1 81 . THR . 28034 1 82 . VAL . 28034 1 83 . GLU . 28034 1 84 . ALA . 28034 1 85 . PRO . 28034 1 86 . MET . 28034 1 87 . PRO . 28034 1 88 . LYS . 28034 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 . GLY 1 1 28034 1 . VAL 2 2 28034 1 . SER 3 3 28034 1 . GLU 4 4 28034 1 . ILE 5 5 28034 1 . ARG 6 6 28034 1 . HIS 7 7 28034 1 . THR 8 8 28034 1 . ALA 9 9 28034 1 . ASP 10 10 28034 1 . ARG 11 11 28034 1 . TRP 12 12 28034 1 . ARG 13 13 28034 1 . VAL 14 14 28034 1 . SER 15 15 28034 1 . LEU 16 16 28034 1 . ASP 17 17 28034 1 . VAL 18 18 28034 1 . ASN 19 19 28034 1 . HIS 20 20 28034 1 . PHE 21 21 28034 1 . ALA 22 22 28034 1 . PRO 23 23 28034 1 . ASP 24 24 28034 1 . GLU 25 25 28034 1 . LEU 26 26 28034 1 . THR 27 27 28034 1 . VAL 28 28 28034 1 . LYS 29 29 28034 1 . THR 30 30 28034 1 . LYS 31 31 28034 1 . ASP 32 32 28034 1 . GLY 33 33 28034 1 . VAL 34 34 28034 1 . VAL 35 35 28034 1 . GLU 36 36 28034 1 . ILE 37 37 28034 1 . THR 38 38 28034 1 . GLY 39 39 28034 1 . LYS 40 40 28034 1 . HIS 41 41 28034 1 . GLU 42 42 28034 1 . GLU 43 43 28034 1 . ARG 44 44 28034 1 . GLN 45 45 28034 1 . ASP 46 46 28034 1 . GLU 47 47 28034 1 . HIS 48 48 28034 1 . GLY 49 49 28034 1 . TYR 50 50 28034 1 . ILE 51 51 28034 1 . SER 52 52 28034 1 . ARG 53 53 28034 1 . SER 54 54 28034 1 . PHE 55 55 28034 1 . THR 56 56 28034 1 . ARG 57 57 28034 1 . LYS 58 58 28034 1 . TYR 59 59 28034 1 . THR 60 60 28034 1 . LEU 61 61 28034 1 . PRO 62 62 28034 1 . PRO 63 63 28034 1 . GLY 64 64 28034 1 . VAL 65 65 28034 1 . ASP 66 66 28034 1 . PRO 67 67 28034 1 . THR 68 68 28034 1 . GLN 69 69 28034 1 . VAL 70 70 28034 1 . SER 71 71 28034 1 . SER 72 72 28034 1 . SER 73 73 28034 1 . LEU 74 74 28034 1 . SER 75 75 28034 1 . PRO 76 76 28034 1 . GLU 77 77 28034 1 . GLY 78 78 28034 1 . THR 79 79 28034 1 . LEU 80 80 28034 1 . THR 81 81 28034 1 . VAL 82 82 28034 1 . GLU 83 83 28034 1 . ALA 84 84 28034 1 . PRO 85 85 28034 1 . MET 86 86 28034 1 . PRO 87 87 28034 1 . LYS 88 88 28034 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 28034 _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 $HSP27_(HSPB1) . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 28034 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 28034 _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 $HSP27_(HSPB1) . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pET-29b . . 'The N-terminal His-tag was cleaved by TEV protease. The Gly overhang corresponds to G84 in the amino acid sequence of HSP27.' 28034 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 28034 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '93% H2O/7% 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 'HSP27 (HSPB1)' '[U-13C; U-15N; U-2H]' . . 1 $HSP27_(HSPB1) . . 0.1 . . mM . . . . 28034 1 2 'sodium phosphate' 'natural abundance' . . . . . . 30 . . mM . . . . 28034 1 3 EDTA 'natural abundance' . . . . . . 2 . . mM . . . . 28034 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 28034 _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 pH 4.1 . pH 28034 1 pressure 1 . atm 28034 1 temperature 298 . K 28034 1 stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 28034 _Software.ID 1 _Software.Type . _Software.Name SPARKY _Software.Version NMRFAM-SPARKY _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 28034 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 28034 1 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 28034 _Software.ID 2 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 28034 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . collection 28034 2 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 28034 _Software.ID 3 _Software.Type . _Software.Name NMRPipe _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' . . 28034 3 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . processing 28034 3 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 28034 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _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 28034 _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 spectrometer_1 Bruker Avance . 600 . . . 28034 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 28034 _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 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 28034 1 2 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 28034 1 3 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 28034 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 28034 _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 C 13 water protons . . . . ppm 4.773 na indirect 0.251449530 . . . . . 28034 1 H 1 water protons . . . . ppm 4.773 na direct 1 . . . . . 28034 1 N 15 water protons . . . . ppm 4.773 na indirect 0.101329118 . . . . . 28034 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 28034 _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 $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 '2H isotope effect: all 13C; all nitrogens.' _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 '3D HNCO' . . . 28034 1 2 '3D HNCA' . . . 28034 1 3 '2D 1H-15N HSQC' . . . 28034 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 GLY C C 13 170.265 . . 1 . . . . . 1 G C . 28034 1 2 . 1 . 1 1 1 GLY CA C 13 42.820 . . 1 . . . . . 1 G CA . 28034 1 3 . 1 . 1 2 2 VAL H H 1 8.497 . . 1 . . . . . 2 V HN . 28034 1 4 . 1 . 1 2 2 VAL C C 13 176.343 . . 1 . . . . . 2 V C . 28034 1 5 . 1 . 1 2 2 VAL CA C 13 61.941 . . 1 . . . . . 2 V CA . 28034 1 6 . 1 . 1 2 2 VAL N N 15 118.592 . . 1 . . . . . 2 V N . 28034 1 7 . 1 . 1 3 3 SER H H 1 8.460 . . 1 . . . . . 3 S HN . 28034 1 8 . 1 . 1 3 3 SER C C 13 174.338 . . 1 . . . . . 3 S C . 28034 1 9 . 1 . 1 3 3 SER CA C 13 57.935 . . 1 . . . . . 3 S CA . 28034 1 10 . 1 . 1 3 3 SER N N 15 118.757 . . 1 . . . . . 3 S N . 28034 1 11 . 1 . 1 4 4 GLU H H 1 8.404 . . 1 . . . . . 4 E HN . 28034 1 12 . 1 . 1 4 4 GLU C C 13 176.052 . . 1 . . . . . 4 E C . 28034 1 13 . 1 . 1 4 4 GLU CA C 13 55.767 . . 1 . . . . . 4 E CA . 28034 1 14 . 1 . 1 4 4 GLU N N 15 122.740 . . 1 . . . . . 4 E N . 28034 1 15 . 1 . 1 5 5 ILE H H 1 8.175 . . 1 . . . . . 5 I HN . 28034 1 16 . 1 . 1 5 5 ILE C C 13 176.056 . . 1 . . . . . 5 I C . 28034 1 17 . 1 . 1 5 5 ILE CA C 13 60.685 . . 1 . . . . . 5 I CA . 28034 1 18 . 1 . 1 5 5 ILE N N 15 122.232 . . 1 . . . . . 5 I N . 28034 1 19 . 1 . 1 6 6 ARG H H 1 8.385 . . 1 . . . . . 6 R HN . 28034 1 20 . 1 . 1 6 6 ARG C C 13 175.878 . . 1 . . . . . 6 R C . 28034 1 21 . 1 . 1 6 6 ARG CA C 13 55.291 . . 1 . . . . . 6 R CA . 28034 1 22 . 1 . 1 6 6 ARG N N 15 124.620 . . 1 . . . . . 6 R N . 28034 1 23 . 1 . 1 7 7 HIS H H 1 8.655 . . 1 . . . . . 7 H HN . 28034 1 24 . 1 . 1 7 7 HIS C C 13 174.524 . . 1 . . . . . 7 H C . 28034 1 25 . 1 . 1 7 7 HIS CA C 13 54.771 . . 1 . . . . . 7 H CA . 28034 1 26 . 1 . 1 7 7 HIS N N 15 120.13 . . 1 . . . . . 7 H N . 28034 1 27 . 1 . 1 8 8 THR H H 1 8.248 . . 1 . . . . . 8 T HN . 28034 1 28 . 1 . 1 8 8 THR C C 13 174.218 . . 1 . . . . . 8 T C . 28034 1 29 . 1 . 1 8 8 THR CA C 13 61.318 . . 1 . . . . . 8 T CA . 28034 1 30 . 1 . 1 8 8 THR N N 15 115.943 . . 1 . . . . . 8 T N . 28034 1 31 . 1 . 1 9 9 ALA H H 1 8.424 . . 1 . . . . . 9 A HN . 28034 1 32 . 1 . 1 9 9 ALA C C 13 177.228 . . 1 . . . . . 9 A C . 28034 1 33 . 1 . 1 9 9 ALA CA C 13 51.987 . . 1 . . . . . 9 A CA . 28034 1 34 . 1 . 1 9 9 ALA N N 15 125.182 . . 1 . . . . . 9 A N . 28034 1 35 . 1 . 1 10 10 ASP H H 1 8.372 . . 1 . . . . . 10 D HN . 28034 1 36 . 1 . 1 10 10 ASP C C 13 175.796 . . 1 . . . . . 10 D C . 28034 1 37 . 1 . 1 10 10 ASP CA C 13 53.854 . . 1 . . . . . 10 D CA . 28034 1 38 . 1 . 1 10 10 ASP N N 15 118.817 . . 1 . . . . . 10 D N . 28034 1 39 . 1 . 1 11 11 ARG H H 1 8.119 . . 1 . . . . . 11 R HN . 28034 1 40 . 1 . 1 11 11 ARG C C 13 175.107 . . 1 . . . . . 11 R C . 28034 1 41 . 1 . 1 11 11 ARG CA C 13 54.715 . . 1 . . . . . 11 R CA . 28034 1 42 . 1 . 1 11 11 ARG N N 15 119.283 . . 1 . . . . . 11 R N . 28034 1 43 . 1 . 1 12 12 TRP H H 1 9.080 . . 1 . . . . . 12 W HN . 28034 1 44 . 1 . 1 12 12 TRP C C 13 174.584 . . 1 . . . . . 12 W C . 28034 1 45 . 1 . 1 12 12 TRP CA C 13 57.595 . . 1 . . . . . 12 W CA . 28034 1 46 . 1 . 1 12 12 TRP N N 15 126.307 . . 1 . . . . . 12 W N . 28034 1 47 . 1 . 1 13 13 ARG H H 1 7.352 . . 1 . . . . . 13 R HN . 28034 1 48 . 1 . 1 13 13 ARG C C 13 174.450 . . 1 . . . . . 13 R C . 28034 1 49 . 1 . 1 13 13 ARG CA C 13 54.482 . . 1 . . . . . 13 R CA . 28034 1 50 . 1 . 1 13 13 ARG N N 15 124.285 . . 1 . . . . . 13 R N . 28034 1 51 . 1 . 1 14 14 VAL H H 1 8.294 . . 1 . . . . . 14 V HN . 28034 1 52 . 1 . 1 14 14 VAL C C 13 173.449 . . 1 . . . . . 14 V C . 28034 1 53 . 1 . 1 14 14 VAL CA C 13 59.632 . . 1 . . . . . 14 V CA . 28034 1 54 . 1 . 1 14 14 VAL N N 15 119.958 . . 1 . . . . . 14 V N . 28034 1 55 . 1 . 1 15 15 SER H H 1 8.002 . . 1 . . . . . 15 S HN . 28034 1 56 . 1 . 1 15 15 SER C C 13 173.103 . . 1 . . . . . 15 S C . 28034 1 57 . 1 . 1 15 15 SER CA C 13 56.271 . . 1 . . . . . 15 S CA . 28034 1 58 . 1 . 1 15 15 SER N N 15 115.757 . . 1 . . . . . 15 S N . 28034 1 59 . 1 . 1 16 16 LEU H H 1 9.111 . . 1 . . . . . 16 L HN . 28034 1 60 . 1 . 1 16 16 LEU C C 13 174.453 . . 1 . . . . . 16 L C . 28034 1 61 . 1 . 1 16 16 LEU CA C 13 53.918 . . 1 . . . . . 16 L CA . 28034 1 62 . 1 . 1 16 16 LEU N N 15 122.931 . . 1 . . . . . 16 L N . 28034 1 63 . 1 . 1 17 17 ASP H H 1 8.519 . . 1 . . . . . 17 D HN . 28034 1 64 . 1 . 1 17 17 ASP C C 13 176.381 . . 1 . . . . . 17 D C . 28034 1 65 . 1 . 1 17 17 ASP CA C 13 53.949 . . 1 . . . . . 17 D CA . 28034 1 66 . 1 . 1 17 17 ASP N N 15 122.679 . . 1 . . . . . 17 D N . 28034 1 67 . 1 . 1 18 18 VAL H H 1 8.643 . . 1 . . . . . 18 V HN . 28034 1 68 . 1 . 1 18 18 VAL C C 13 175.600 . . 1 . . . . . 18 V C . 28034 1 69 . 1 . 1 18 18 VAL CA C 13 58.898 . . 1 . . . . . 18 V CA . 28034 1 70 . 1 . 1 18 18 VAL N N 15 120.280 . . 1 . . . . . 18 V N . 28034 1 71 . 1 . 1 19 19 ASN H H 1 8.132 . . 1 . . . . . 19 N HN . 28034 1 72 . 1 . 1 19 19 ASN C C 13 175.654 . . 1 . . . . . 19 N C . 28034 1 73 . 1 . 1 19 19 ASN CA C 13 55.203 . . 1 . . . . . 19 N CA . 28034 1 74 . 1 . 1 19 19 ASN N N 15 118.816 . . 1 . . . . . 19 N N . 28034 1 75 . 1 . 1 20 20 HIS H H 1 8.560 . . 1 . . . . . 20 H HN . 28034 1 76 . 1 . 1 20 20 HIS C C 13 173.691 . . 1 . . . . . 20 H C . 28034 1 77 . 1 . 1 20 20 HIS CA C 13 56.724 . . 1 . . . . . 20 H CA . 28034 1 78 . 1 . 1 20 20 HIS N N 15 112.755 . . 1 . . . . . 20 H N . 28034 1 79 . 1 . 1 21 21 PHE H H 1 8.029 . . 1 . . . . . 21 F HN . 28034 1 80 . 1 . 1 21 21 PHE C C 13 174.458 . . 1 . . . . . 21 F C . 28034 1 81 . 1 . 1 21 21 PHE CA C 13 57.899 . . 1 . . . . . 21 F CA . 28034 1 82 . 1 . 1 21 21 PHE N N 15 117.851 . . 1 . . . . . 21 F N . 28034 1 83 . 1 . 1 22 22 ALA H H 1 8.894 . . 1 . . . . . 22 A HN . 28034 1 84 . 1 . 1 22 22 ALA CA C 13 49.487 . . 1 . . . . . 22 A CA . 28034 1 85 . 1 . 1 22 22 ALA N N 15 125.523 . . 1 . . . . . 22 A N . 28034 1 86 . 1 . 1 23 23 PRO C C 13 176.459 . . 1 . . . . . 23 P C . 28034 1 87 . 1 . 1 23 23 PRO CA C 13 65.667 . . 1 . . . . . 23 P CA . 28034 1 88 . 1 . 1 24 24 ASP H H 1 8.244 . . 1 . . . . . 24 D HN . 28034 1 89 . 1 . 1 24 24 ASP C C 13 176.603 . . 1 . . . . . 24 D C . 28034 1 90 . 1 . 1 24 24 ASP CA C 13 53.799 . . 1 . . . . . 24 D CA . 28034 1 91 . 1 . 1 24 24 ASP N N 15 110.617 . . 1 . . . . . 24 D N . 28034 1 92 . 1 . 1 25 25 GLU H H 1 8.218 . . 1 . . . . . 25 E HN . 28034 1 93 . 1 . 1 25 25 GLU C C 13 175.461 . . 1 . . . . . 25 E C . 28034 1 94 . 1 . 1 25 25 GLU CA C 13 55.698 . . 1 . . . . . 25 E CA . 28034 1 95 . 1 . 1 25 25 GLU N N 15 118.748 . . 1 . . . . . 25 E N . 28034 1 96 . 1 . 1 26 26 LEU H H 1 7.247 . . 1 . . . . . 26 L HN . 28034 1 97 . 1 . 1 26 26 LEU C C 13 176.455 . . 1 . . . . . 26 L C . 28034 1 98 . 1 . 1 26 26 LEU CA C 13 52.932 . . 1 . . . . . 26 L CA . 28034 1 99 . 1 . 1 26 26 LEU N N 15 120.467 . . 1 . . . . . 26 L N . 28034 1 100 . 1 . 1 27 27 THR H H 1 8.919 . . 1 . . . . . 27 T HN . 28034 1 101 . 1 . 1 27 27 THR C C 13 172.550 . . 1 . . . . . 27 T C . 28034 1 102 . 1 . 1 27 27 THR CA C 13 60.808 . . 1 . . . . . 27 T CA . 28034 1 103 . 1 . 1 27 27 THR N N 15 115.59 . . 1 . . . . . 27 T N . 28034 1 104 . 1 . 1 28 28 VAL H H 1 8.506 . . 1 . . . . . 28 V HN . 28034 1 105 . 1 . 1 28 28 VAL C C 13 175.154 . . 1 . . . . . 28 V C . 28034 1 106 . 1 . 1 28 28 VAL CA C 13 61.198 . . 1 . . . . . 28 V CA . 28034 1 107 . 1 . 1 28 28 VAL N N 15 124.451 . . 1 . . . . . 28 V N . 28034 1 108 . 1 . 1 29 29 LYS H H 1 8.930 . . 1 . . . . . 29 K HN . 28034 1 109 . 1 . 1 29 29 LYS C C 13 174.884 . . 1 . . . . . 29 K C . 28034 1 110 . 1 . 1 29 29 LYS CA C 13 54.419 . . 1 . . . . . 29 K CA . 28034 1 111 . 1 . 1 29 29 LYS N N 15 126.787 . . 1 . . . . . 29 K N . 28034 1 112 . 1 . 1 30 30 THR H H 1 8.614 . . 1 . . . . . 30 T HN . 28034 1 113 . 1 . 1 30 30 THR C C 13 174.273 . . 1 . . . . . 30 T C . 28034 1 114 . 1 . 1 30 30 THR CA C 13 60.917 . . 1 . . . . . 30 T CA . 28034 1 115 . 1 . 1 30 30 THR N N 15 119.039 . . 1 . . . . . 30 T N . 28034 1 116 . 1 . 1 31 31 LYS H H 1 8.744 . . 1 . . . . . 31 K HN . 28034 1 117 . 1 . 1 31 31 LYS C C 13 175.471 . . 1 . . . . . 31 K C . 28034 1 118 . 1 . 1 31 31 LYS CA C 13 55.618 . . 1 . . . . . 31 K CA . 28034 1 119 . 1 . 1 31 31 LYS N N 15 125.181 . . 1 . . . . . 31 K N . 28034 1 120 . 1 . 1 32 32 ASP H H 1 9.268 . . 1 . . . . . 32 D HN . 28034 1 121 . 1 . 1 32 32 ASP C C 13 175.665 . . 1 . . . . . 32 D C . 28034 1 122 . 1 . 1 32 32 ASP CA C 13 55.019 . . 1 . . . . . 32 D CA . 28034 1 123 . 1 . 1 32 32 ASP N N 15 124.830 . . 1 . . . . . 32 D N . 28034 1 124 . 1 . 1 33 33 GLY H H 1 8.846 . . 1 . . . . . 33 G HN . 28034 1 125 . 1 . 1 33 33 GLY C C 13 173.219 . . 1 . . . . . 33 G C . 28034 1 126 . 1 . 1 33 33 GLY CA C 13 45.325 . . 1 . . . . . 33 G CA . 28034 1 127 . 1 . 1 33 33 GLY N N 15 104.236 . . 1 . . . . . 33 G N . 28034 1 128 . 1 . 1 34 34 VAL H H 1 7.788 . . 1 . . . . . 34 V HN . 28034 1 129 . 1 . 1 34 34 VAL C C 13 174.927 . . 1 . . . . . 34 V C . 28034 1 130 . 1 . 1 34 34 VAL CA C 13 60.147 . . 1 . . . . . 34 V CA . 28034 1 131 . 1 . 1 34 34 VAL N N 15 120.157 . . 1 . . . . . 34 V N . 28034 1 132 . 1 . 1 35 35 VAL H H 1 9.186 . . 1 . . . . . 35 V HN . 28034 1 133 . 1 . 1 35 35 VAL C C 13 174.003 . . 1 . . . . . 35 V C . 28034 1 134 . 1 . 1 35 35 VAL CA C 13 60.427 . . 1 . . . . . 35 V CA . 28034 1 135 . 1 . 1 35 35 VAL N N 15 125.372 . . 1 . . . . . 35 V N . 28034 1 136 . 1 . 1 36 36 GLU H H 1 9.421 . . 1 . . . . . 36 E HN . 28034 1 137 . 1 . 1 36 36 GLU C C 13 175.209 . . 1 . . . . . 36 E C . 28034 1 138 . 1 . 1 36 36 GLU CA C 13 54.055 . . 1 . . . . . 36 E CA . 28034 1 139 . 1 . 1 36 36 GLU N N 15 127.372 . . 1 . . . . . 36 E N . 28034 1 140 . 1 . 1 37 37 ILE H H 1 9.420 . . 1 . . . . . 37 I HN . 28034 1 141 . 1 . 1 37 37 ILE C C 13 174.757 . . 1 . . . . . 37 I C . 28034 1 142 . 1 . 1 37 37 ILE CA C 13 59.738 . . 1 . . . . . 37 I CA . 28034 1 143 . 1 . 1 37 37 ILE N N 15 128.104 . . 1 . . . . . 37 I N . 28034 1 144 . 1 . 1 38 38 THR H H 1 8.753 . . 1 . . . . . 38 T HN . 28034 1 145 . 1 . 1 38 38 THR C C 13 172.886 . . 1 . . . . . 38 T C . 28034 1 146 . 1 . 1 38 38 THR CA C 13 59.404 . . 1 . . . . . 38 T CA . 28034 1 147 . 1 . 1 38 38 THR N N 15 119.903 . . 1 . . . . . 38 T N . 28034 1 148 . 1 . 1 39 39 GLY H H 1 7.342 . . 1 . . . . . 39 G HN . 28034 1 149 . 1 . 1 39 39 GLY C C 13 172.475 . . 1 . . . . . 39 G C . 28034 1 150 . 1 . 1 39 39 GLY CA C 13 43.827 . . 1 . . . . . 39 G CA . 28034 1 151 . 1 . 1 39 39 GLY N N 15 109.975 . . 1 . . . . . 39 G N . 28034 1 152 . 1 . 1 40 40 LYS H H 1 8.252 . . 1 . . . . . 40 K HN . 28034 1 153 . 1 . 1 40 40 LYS C C 13 174.075 . . 1 . . . . . 40 K C . 28034 1 154 . 1 . 1 40 40 LYS CA C 13 55.662 . . 1 . . . . . 40 K CA . 28034 1 155 . 1 . 1 40 40 LYS N N 15 122.587 . . 1 . . . . . 40 K N . 28034 1 156 . 1 . 1 41 41 HIS H H 1 8.994 . . 1 . . . . . 41 H HN . 28034 1 157 . 1 . 1 41 41 HIS C C 13 173.212 . . 1 . . . . . 41 H C . 28034 1 158 . 1 . 1 41 41 HIS CA C 13 54.241 . . 1 . . . . . 41 H CA . 28034 1 159 . 1 . 1 41 41 HIS N N 15 122.792 . . 1 . . . . . 41 H N . 28034 1 160 . 1 . 1 42 42 GLU H H 1 8.599 . . 1 . . . . . 42 E HN . 28034 1 161 . 1 . 1 42 42 GLU C C 13 174.86 . . 1 . . . . . 42 E C . 28034 1 162 . 1 . 1 42 42 GLU CA C 13 54.602 . . 1 . . . . . 42 E CA . 28034 1 163 . 1 . 1 42 42 GLU N N 15 126.090 . . 1 . . . . . 42 E N . 28034 1 164 . 1 . 1 43 43 GLU H H 1 8.543 . . 1 . . . . . 43 E HN . 28034 1 165 . 1 . 1 43 43 GLU C C 13 175.424 . . 1 . . . . . 43 E C . 28034 1 166 . 1 . 1 43 43 GLU CA C 13 54.880 . . 1 . . . . . 43 E CA . 28034 1 167 . 1 . 1 43 43 GLU N N 15 122.06 . . 1 . . . . . 43 E N . 28034 1 168 . 1 . 1 44 44 ARG H H 1 8.539 . . 1 . . . . . 44 R HN . 28034 1 169 . 1 . 1 44 44 ARG C C 13 176.149 . . 1 . . . . . 44 R C . 28034 1 170 . 1 . 1 44 44 ARG CA C 13 55.601 . . 1 . . . . . 44 R CA . 28034 1 171 . 1 . 1 44 44 ARG N N 15 122.284 . . 1 . . . . . 44 R N . 28034 1 172 . 1 . 1 45 45 GLN H H 1 8.495 . . 1 . . . . . 45 Q HN . 28034 1 173 . 1 . 1 45 45 GLN C C 13 175.425 . . 1 . . . . . 45 Q C . 28034 1 174 . 1 . 1 45 45 GLN CA C 13 55.621 . . 1 . . . . . 45 Q CA . 28034 1 175 . 1 . 1 45 45 GLN N N 15 121.649 . . 1 . . . . . 45 Q N . 28034 1 176 . 1 . 1 46 46 ASP H H 1 8.447 . . 1 . . . . . 46 D HN . 28034 1 177 . 1 . 1 46 46 ASP C C 13 175.917 . . 1 . . . . . 46 D C . 28034 1 178 . 1 . 1 46 46 ASP CA C 13 54.036 . . 1 . . . . . 46 D CA . 28034 1 179 . 1 . 1 46 46 ASP N N 15 120.027 . . 1 . . . . . 46 D N . 28034 1 180 . 1 . 1 47 47 GLU H H 1 8.349 . . 1 . . . . . 47 E HN . 28034 1 181 . 1 . 1 47 47 GLU C C 13 176.210 . . 1 . . . . . 47 E C . 28034 1 182 . 1 . 1 47 47 GLU CA C 13 56.625 . . 1 . . . . . 47 E CA . 28034 1 183 . 1 . 1 47 47 GLU N N 15 117.954 . . 1 . . . . . 47 E N . 28034 1 184 . 1 . 1 48 48 HIS H H 1 8.434 . . 1 . . . . . 48 H HN . 28034 1 185 . 1 . 1 48 48 HIS C C 13 174.570 . . 1 . . . . . 48 H C . 28034 1 186 . 1 . 1 48 48 HIS CA C 13 55.016 . . 1 . . . . . 48 H CA . 28034 1 187 . 1 . 1 48 48 HIS N N 15 116.647 . . 1 . . . . . 48 H N . 28034 1 188 . 1 . 1 49 49 GLY H H 1 8.238 . . 1 . . . . . 49 G HN . 28034 1 189 . 1 . 1 49 49 GLY C C 13 173.253 . . 1 . . . . . 49 G C . 28034 1 190 . 1 . 1 49 49 GLY CA C 13 44.908 . . 1 . . . . . 49 G CA . 28034 1 191 . 1 . 1 49 49 GLY N N 15 109.270 . . 1 . . . . . 49 G N . 28034 1 192 . 1 . 1 50 50 TYR H H 1 8.206 . . 1 . . . . . 50 Y HN . 28034 1 193 . 1 . 1 50 50 TYR C C 13 175.146 . . 1 . . . . . 50 Y C . 28034 1 194 . 1 . 1 50 50 TYR CA C 13 57.137 . . 1 . . . . . 50 Y CA . 28034 1 195 . 1 . 1 50 50 TYR N N 15 119.907 . . 1 . . . . . 50 Y N . 28034 1 196 . 1 . 1 51 51 ILE H H 1 8.373 . . 1 . . . . . 51 I HN . 28034 1 197 . 1 . 1 51 51 ILE C C 13 175.301 . . 1 . . . . . 51 I C . 28034 1 198 . 1 . 1 51 51 ILE CA C 13 59.772 . . 1 . . . . . 51 I CA . 28034 1 199 . 1 . 1 51 51 ILE N N 15 122.302 . . 1 . . . . . 51 I N . 28034 1 200 . 1 . 1 52 52 SER H H 1 8.412 . . 1 . . . . . 52 S HN . 28034 1 201 . 1 . 1 52 52 SER C C 13 174.373 . . 1 . . . . . 52 S C . 28034 1 202 . 1 . 1 52 52 SER CA C 13 57.351 . . 1 . . . . . 52 S CA . 28034 1 203 . 1 . 1 52 52 SER N N 15 119.949 . . 1 . . . . . 52 S N . 28034 1 204 . 1 . 1 53 53 ARG H H 1 8.552 . . 1 . . . . . 53 R HN . 28034 1 205 . 1 . 1 53 53 ARG C C 13 175.172 . . 1 . . . . . 53 R C . 28034 1 206 . 1 . 1 53 53 ARG CA C 13 55.102 . . 1 . . . . . 53 R CA . 28034 1 207 . 1 . 1 53 53 ARG N N 15 122.598 . . 1 . . . . . 53 R N . 28034 1 208 . 1 . 1 54 54 SER H H 1 8.658 . . 1 . . . . . 54 S HN . 28034 1 209 . 1 . 1 54 54 SER C C 13 173.976 . . 1 . . . . . 54 S C . 28034 1 210 . 1 . 1 54 54 SER CA C 13 57.299 . . 1 . . . . . 54 S CA . 28034 1 211 . 1 . 1 54 54 SER N N 15 116.158 . . 1 . . . . . 54 S N . 28034 1 212 . 1 . 1 55 55 PHE H H 1 8.499 . . 1 . . . . . 55 F HN . 28034 1 213 . 1 . 1 55 55 PHE C C 13 173.191 . . 1 . . . . . 55 F C . 28034 1 214 . 1 . 1 55 55 PHE CA C 13 56.779 . . 1 . . . . . 55 F CA . 28034 1 215 . 1 . 1 55 55 PHE N N 15 117.958 . . 1 . . . . . 55 F N . 28034 1 216 . 1 . 1 56 56 THR H H 1 8.442 . . 1 . . . . . 56 T HN . 28034 1 217 . 1 . 1 56 56 THR C C 13 173.702 . . 1 . . . . . 56 T C . 28034 1 218 . 1 . 1 56 56 THR CA C 13 61.305 . . 1 . . . . . 56 T CA . 28034 1 219 . 1 . 1 56 56 THR N N 15 116.311 . . 1 . . . . . 56 T N . 28034 1 220 . 1 . 1 57 57 ARG H H 1 9.417 . . 1 . . . . . 57 R HN . 28034 1 221 . 1 . 1 57 57 ARG C C 13 173.706 . . 1 . . . . . 57 R C . 28034 1 222 . 1 . 1 57 57 ARG CA C 13 53.895 . . 1 . . . . . 57 R CA . 28034 1 223 . 1 . 1 57 57 ARG N N 15 126.704 . . 1 . . . . . 57 R N . 28034 1 224 . 1 . 1 58 58 LYS H H 1 9.222 . . 1 . . . . . 58 K HN . 28034 1 225 . 1 . 1 58 58 LYS C C 13 175.551 . . 1 . . . . . 58 K C . 28034 1 226 . 1 . 1 58 58 LYS CA C 13 54.474 . . 1 . . . . . 58 K CA . 28034 1 227 . 1 . 1 58 58 LYS N N 15 120.053 . . 1 . . . . . 58 K N . 28034 1 228 . 1 . 1 59 59 TYR H H 1 9.221 . . 1 . . . . . 59 Y HN . 28034 1 229 . 1 . 1 59 59 TYR C C 13 174.912 . . 1 . . . . . 59 Y C . 28034 1 230 . 1 . 1 59 59 TYR CA C 13 56.631 . . 1 . . . . . 59 Y CA . 28034 1 231 . 1 . 1 59 59 TYR N N 15 120.052 . . 1 . . . . . 59 Y N . 28034 1 232 . 1 . 1 60 60 THR H H 1 8.936 . . 1 . . . . . 60 T HN . 28034 1 233 . 1 . 1 60 60 THR C C 13 174.333 . . 1 . . . . . 60 T C . 28034 1 234 . 1 . 1 60 60 THR CA C 13 62.843 . . 1 . . . . . 60 T CA . 28034 1 235 . 1 . 1 60 60 THR N N 15 119.968 . . 1 . . . . . 60 T N . 28034 1 236 . 1 . 1 61 61 LEU H H 1 8.205 . . 1 . . . . . 61 L HN . 28034 1 237 . 1 . 1 61 61 LEU CA C 13 52.291 . . 1 . . . . . 61 L CA . 28034 1 238 . 1 . 1 61 61 LEU N N 15 127.683 . . 1 . . . . . 61 L N . 28034 1 239 . 1 . 1 63 63 PRO C C 13 177.660 . . 1 . . . . . 63 P C . 28034 1 240 . 1 . 1 63 63 PRO CA C 13 63.029 . . 1 . . . . . 63 P CA . 28034 1 241 . 1 . 1 64 64 GLY H H 1 8.519 . . 1 . . . . . 64 G HN . 28034 1 242 . 1 . 1 64 64 GLY C C 13 174.542 . . 1 . . . . . 64 G C . 28034 1 243 . 1 . 1 64 64 GLY CA C 13 44.769 . . 1 . . . . . 64 G CA . 28034 1 244 . 1 . 1 64 64 GLY N N 15 109.577 . . 1 . . . . . 64 G N . 28034 1 245 . 1 . 1 65 65 VAL H H 1 7.041 . . 1 . . . . . 65 V HN . 28034 1 246 . 1 . 1 65 65 VAL C C 13 175.104 . . 1 . . . . . 65 V C . 28034 1 247 . 1 . 1 65 65 VAL CA C 13 62.228 . . 1 . . . . . 65 V CA . 28034 1 248 . 1 . 1 65 65 VAL N N 15 119.761 . . 1 . . . . . 65 V N . 28034 1 249 . 1 . 1 66 66 ASP H H 1 8.832 . . 1 . . . . . 66 D HN . 28034 1 250 . 1 . 1 66 66 ASP CA C 13 50.082 . . 1 . . . . . 66 D CA . 28034 1 251 . 1 . 1 66 66 ASP N N 15 129.036 . . 1 . . . . . 66 D N . 28034 1 252 . 1 . 1 67 67 PRO C C 13 178.445 . . 1 . . . . . 67 P C . 28034 1 253 . 1 . 1 67 67 PRO CA C 13 63.923 . . 1 . . . . . 67 P CA . 28034 1 254 . 1 . 1 68 68 THR H H 1 8.343 . . 1 . . . . . 68 T HN . 28034 1 255 . 1 . 1 68 68 THR C C 13 175.927 . . 1 . . . . . 68 T C . 28034 1 256 . 1 . 1 68 68 THR CA C 13 63.421 . . 1 . . . . . 68 T CA . 28034 1 257 . 1 . 1 68 68 THR N N 15 108.695 . . 1 . . . . . 68 T N . 28034 1 258 . 1 . 1 69 69 GLN H H 1 7.984 . . 1 . . . . . 69 Q HN . 28034 1 259 . 1 . 1 69 69 GLN C C 13 174.964 . . 1 . . . . . 69 Q C . 28034 1 260 . 1 . 1 69 69 GLN CA C 13 54.434 . . 1 . . . . . 69 Q CA . 28034 1 261 . 1 . 1 69 69 GLN N N 15 118.606 . . 1 . . . . . 69 Q N . 28034 1 262 . 1 . 1 70 70 VAL H H 1 6.930 . . 1 . . . . . 70 V HN . 28034 1 263 . 1 . 1 70 70 VAL C C 13 176.113 . . 1 . . . . . 70 V C . 28034 1 264 . 1 . 1 70 70 VAL CA C 13 62.440 . . 1 . . . . . 70 V CA . 28034 1 265 . 1 . 1 70 70 VAL N N 15 120.166 . . 1 . . . . . 70 V N . 28034 1 266 . 1 . 1 71 71 SER H H 1 9.478 . . 1 . . . . . 71 S HN . 28034 1 267 . 1 . 1 71 71 SER C C 13 172.148 . . 1 . . . . . 71 S C . 28034 1 268 . 1 . 1 71 71 SER CA C 13 56.498 . . 1 . . . . . 71 S CA . 28034 1 269 . 1 . 1 71 71 SER N N 15 124.104 . . 1 . . . . . 71 S N . 28034 1 270 . 1 . 1 72 72 SER H H 1 8.419 . . 1 . . . . . 72 S HN . 28034 1 271 . 1 . 1 72 72 SER C C 13 173.548 . . 1 . . . . . 72 S C . 28034 1 272 . 1 . 1 72 72 SER CA C 13 56.555 . . 1 . . . . . 72 S CA . 28034 1 273 . 1 . 1 72 72 SER N N 15 113.529 . . 1 . . . . . 72 S N . 28034 1 274 . 1 . 1 73 73 SER H H 1 8.651 . . 1 . . . . . 73 S HN . 28034 1 275 . 1 . 1 73 73 SER C C 13 171.775 . . 1 . . . . . 73 S C . 28034 1 276 . 1 . 1 73 73 SER CA C 13 57.055 . . 1 . . . . . 73 S CA . 28034 1 277 . 1 . 1 73 73 SER N N 15 113.931 . . 1 . . . . . 73 S N . 28034 1 278 . 1 . 1 74 74 LEU H H 1 8.647 . . 1 . . . . . 74 L HN . 28034 1 279 . 1 . 1 74 74 LEU C C 13 176.251 . . 1 . . . . . 74 L C . 28034 1 280 . 1 . 1 74 74 LEU CA C 13 52.927 . . 1 . . . . . 74 L CA . 28034 1 281 . 1 . 1 74 74 LEU N N 15 126.404 . . 1 . . . . . 74 L N . 28034 1 282 . 1 . 1 75 75 SER H H 1 8.931 . . 1 . . . . . 75 S HN . 28034 1 283 . 1 . 1 75 75 SER CA C 13 55.684 . . 1 . . . . . 75 S CA . 28034 1 284 . 1 . 1 75 75 SER N N 15 123.745 . . 1 . . . . . 75 S N . 28034 1 285 . 1 . 1 76 76 PRO C C 13 177.251 . . 1 . . . . . 76 P C . 28034 1 286 . 1 . 1 76 76 PRO CA C 13 64.361 . . 1 . . . . . 76 P CA . 28034 1 287 . 1 . 1 77 77 GLU H H 1 7.797 . . 1 . . . . . 77 E HN . 28034 1 288 . 1 . 1 77 77 GLU C C 13 176.574 . . 1 . . . . . 77 E C . 28034 1 289 . 1 . 1 77 77 GLU CA C 13 56.148 . . 1 . . . . . 77 E CA . 28034 1 290 . 1 . 1 77 77 GLU N N 15 113.402 . . 1 . . . . . 77 E N . 28034 1 291 . 1 . 1 78 78 GLY H H 1 8.084 . . 1 . . . . . 78 G HN . 28034 1 292 . 1 . 1 78 78 GLY C C 13 172.747 . . 1 . . . . . 78 G C . 28034 1 293 . 1 . 1 78 78 GLY CA C 13 45.813 . . 1 . . . . . 78 G CA . 28034 1 294 . 1 . 1 78 78 GLY N N 15 107.920 . . 1 . . . . . 78 G N . 28034 1 295 . 1 . 1 79 79 THR H H 1 7.459 . . 1 . . . . . 79 T HN . 28034 1 296 . 1 . 1 79 79 THR C C 13 173.822 . . 1 . . . . . 79 T C . 28034 1 297 . 1 . 1 79 79 THR CA C 13 61.216 . . 1 . . . . . 79 T CA . 28034 1 298 . 1 . 1 79 79 THR N N 15 113.858 . . 1 . . . . . 79 T N . 28034 1 299 . 1 . 1 80 80 LEU H H 1 9.520 . . 1 . . . . . 80 L HN . 28034 1 300 . 1 . 1 80 80 LEU C C 13 174.734 . . 1 . . . . . 80 L C . 28034 1 301 . 1 . 1 80 80 LEU CA C 13 53.372 . . 1 . . . . . 80 L CA . 28034 1 302 . 1 . 1 80 80 LEU N N 15 133.356 . . 1 . . . . . 80 L N . 28034 1 303 . 1 . 1 81 81 THR H H 1 9.124 . . 1 . . . . . 81 T HN . 28034 1 304 . 1 . 1 81 81 THR C C 13 173.610 . . 1 . . . . . 81 T C . 28034 1 305 . 1 . 1 81 81 THR CA C 13 61.174 . . 1 . . . . . 81 T CA . 28034 1 306 . 1 . 1 81 81 THR N N 15 122.918 . . 1 . . . . . 81 T N . 28034 1 307 . 1 . 1 82 82 VAL H H 1 8.840 . . 1 . . . . . 82 V HN . 28034 1 308 . 1 . 1 82 82 VAL C C 13 173.436 . . 1 . . . . . 82 V C . 28034 1 309 . 1 . 1 82 82 VAL CA C 13 60.139 . . 1 . . . . . 82 V CA . 28034 1 310 . 1 . 1 82 82 VAL N N 15 128.077 . . 1 . . . . . 82 V N . 28034 1 311 . 1 . 1 83 83 GLU H H 1 8.920 . . 1 . . . . . 83 E HN . 28034 1 312 . 1 . 1 83 83 GLU C C 13 174.266 . . 1 . . . . . 83 E C . 28034 1 313 . 1 . 1 83 83 GLU CA C 13 53.629 . . 1 . . . . . 83 E CA . 28034 1 314 . 1 . 1 83 83 GLU N N 15 121.235 . . 1 . . . . . 83 E N . 28034 1 315 . 1 . 1 84 84 ALA H H 1 9.076 . . 1 . . . . . 84 A HN . 28034 1 316 . 1 . 1 84 84 ALA CA C 13 50.041 . . 1 . . . . . 84 A CA . 28034 1 317 . 1 . 1 84 84 ALA N N 15 119.667 . . 1 . . . . . 84 A N . 28034 1 318 . 1 . 1 85 85 PRO C C 13 176.195 . . 1 . . . . . 85 P C . 28034 1 319 . 1 . 1 85 85 PRO CA C 13 62.316 . . 1 . . . . . 85 P CA . 28034 1 320 . 1 . 1 86 86 MET H H 1 7.961 . . 1 . . . . . 86 M HN . 28034 1 321 . 1 . 1 86 86 MET CA C 13 52.185 . . 1 . . . . . 86 M CA . 28034 1 322 . 1 . 1 86 86 MET N N 15 119.378 . . 1 . . . . . 86 M N . 28034 1 323 . 1 . 1 87 87 PRO C C 13 175.974 . . 1 . . . . . 87 P C . 28034 1 324 . 1 . 1 87 87 PRO CA C 13 62.762 . . 1 . . . . . 87 P CA . 28034 1 325 . 1 . 1 88 88 LYS H H 1 7.977 . . 1 . . . . . 88 K HN . 28034 1 326 . 1 . 1 88 88 LYS CA C 13 57.056 . . 1 . . . . . 88 K CA . 28034 1 327 . 1 . 1 88 88 LYS N N 15 125.057 . . 1 . . . . . 88 K N . 28034 1 stop_ save_