data_27549 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27549 _Entry.Title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments for TDP-43 RRM2 at 6M urea ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-07-17 _Entry.Accession_date 2018-07-17 _Entry.Last_release_date 2018-07-17 _Entry.Original_release_date 2018-07-17 _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 . _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 Brian Mackness . C. . . 27549 2 Brittany Morgan . R. . . 27549 3 Laura Deveau . M. . . 27549 4 Sagar Kathuria . V. . . 27549 5 Davide Tavella . . . . 27549 6 Francesca Massi . . . . 27549 7 Jill Zitzewitz . A. . . 27549 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 27549 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'University of Massachusetts Medical School' . 27549 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27549 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 119 27549 '15N chemical shifts' 68 27549 '1H chemical shifts' 68 27549 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 . . 2018-11-15 . original BMRB . 27549 stop_ save_ ############### # Citations # ############### save_manuscript _Citation.Sf_category citations _Citation.Sf_framecode manuscript _Citation.Entry_ID 27549 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 30309612 _Citation.Full_citation . _Citation.Title ; Characterization of TDP-43 RRM2 Partially Folded States and Their Significance to ALS Pathogenesis. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biophys. J.' _Citation.Journal_name_full 'Biophysical journal' _Citation.Journal_volume 115 _Citation.Journal_issue 9 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1542-0086 _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 1673 _Citation.Page_last 1680 _Citation.Year 2018 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Davide Tavella D. . . . 27549 1 2 Jill Zitzewitz J. A. . . 27549 1 3 Francesca Massi F. . . . 27549 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID NMR 27549 1 TDP-43 27549 1 intermediate 27549 1 'partially folded states' 27549 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27549 _Assembly.ID 1 _Assembly.Name 'TDP-43 RRM2' _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 . _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 'TDP-43 RRM2' 1 $TDP-43_RRM2 A . yes denatured no no . . . 27549 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_TDP-43_RRM2 _Entity.Sf_category entity _Entity.Sf_framecode TDP-43_RRM2 _Entity.Entry_ID 27549 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name TDP-43_RRM2 _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 ; GPLGSRKVFVGRCTEDMTED ELREFFSQYGDVMDVFIPKP FRAFAFVTFADDQIAQSLCG EDLIIKGISVHISNAE ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details ; The first two residues (GP) are left after cleavege by PreScission protease. The following three residues (LGS) are required for cloning. ; _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 76 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment 'TDP-43 RRM2' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 8506.6182 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'Data collected in 6M urea.' _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'gene transcription, splicing, mRNA processing, and mRNA stability.' 27549 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 186 GLY . 27549 1 2 187 PRO . 27549 1 3 188 LEU . 27549 1 4 189 GLY . 27549 1 5 190 SER . 27549 1 6 191 ARG . 27549 1 7 192 LYS . 27549 1 8 193 VAL . 27549 1 9 194 PHE . 27549 1 10 195 VAL . 27549 1 11 196 GLY . 27549 1 12 197 ARG . 27549 1 13 198 CYS . 27549 1 14 199 THR . 27549 1 15 200 GLU . 27549 1 16 201 ASP . 27549 1 17 202 MET . 27549 1 18 203 THR . 27549 1 19 204 GLU . 27549 1 20 205 ASP . 27549 1 21 206 GLU . 27549 1 22 207 LEU . 27549 1 23 208 ARG . 27549 1 24 209 GLU . 27549 1 25 210 PHE . 27549 1 26 211 PHE . 27549 1 27 212 SER . 27549 1 28 213 GLN . 27549 1 29 214 TYR . 27549 1 30 215 GLY . 27549 1 31 216 ASP . 27549 1 32 217 VAL . 27549 1 33 218 MET . 27549 1 34 219 ASP . 27549 1 35 220 VAL . 27549 1 36 221 PHE . 27549 1 37 222 ILE . 27549 1 38 223 PRO . 27549 1 39 224 LYS . 27549 1 40 225 PRO . 27549 1 41 226 PHE . 27549 1 42 227 ARG . 27549 1 43 228 ALA . 27549 1 44 229 PHE . 27549 1 45 230 ALA . 27549 1 46 231 PHE . 27549 1 47 232 VAL . 27549 1 48 233 THR . 27549 1 49 234 PHE . 27549 1 50 235 ALA . 27549 1 51 236 ASP . 27549 1 52 237 ASP . 27549 1 53 238 GLN . 27549 1 54 239 ILE . 27549 1 55 240 ALA . 27549 1 56 241 GLN . 27549 1 57 242 SER . 27549 1 58 243 LEU . 27549 1 59 244 CYS . 27549 1 60 245 GLY . 27549 1 61 246 GLU . 27549 1 62 247 ASP . 27549 1 63 248 LEU . 27549 1 64 249 ILE . 27549 1 65 250 ILE . 27549 1 66 251 LYS . 27549 1 67 252 GLY . 27549 1 68 253 ILE . 27549 1 69 254 SER . 27549 1 70 255 VAL . 27549 1 71 256 HIS . 27549 1 72 257 ILE . 27549 1 73 258 SER . 27549 1 74 259 ASN . 27549 1 75 260 ALA . 27549 1 76 261 GLU . 27549 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 27549 1 . PRO 2 2 27549 1 . LEU 3 3 27549 1 . GLY 4 4 27549 1 . SER 5 5 27549 1 . ARG 6 6 27549 1 . LYS 7 7 27549 1 . VAL 8 8 27549 1 . PHE 9 9 27549 1 . VAL 10 10 27549 1 . GLY 11 11 27549 1 . ARG 12 12 27549 1 . CYS 13 13 27549 1 . THR 14 14 27549 1 . GLU 15 15 27549 1 . ASP 16 16 27549 1 . MET 17 17 27549 1 . THR 18 18 27549 1 . GLU 19 19 27549 1 . ASP 20 20 27549 1 . GLU 21 21 27549 1 . LEU 22 22 27549 1 . ARG 23 23 27549 1 . GLU 24 24 27549 1 . PHE 25 25 27549 1 . PHE 26 26 27549 1 . SER 27 27 27549 1 . GLN 28 28 27549 1 . TYR 29 29 27549 1 . GLY 30 30 27549 1 . ASP 31 31 27549 1 . VAL 32 32 27549 1 . MET 33 33 27549 1 . ASP 34 34 27549 1 . VAL 35 35 27549 1 . PHE 36 36 27549 1 . ILE 37 37 27549 1 . PRO 38 38 27549 1 . LYS 39 39 27549 1 . PRO 40 40 27549 1 . PHE 41 41 27549 1 . ARG 42 42 27549 1 . ALA 43 43 27549 1 . PHE 44 44 27549 1 . ALA 45 45 27549 1 . PHE 46 46 27549 1 . VAL 47 47 27549 1 . THR 48 48 27549 1 . PHE 49 49 27549 1 . ALA 50 50 27549 1 . ASP 51 51 27549 1 . ASP 52 52 27549 1 . GLN 53 53 27549 1 . ILE 54 54 27549 1 . ALA 55 55 27549 1 . GLN 56 56 27549 1 . SER 57 57 27549 1 . LEU 58 58 27549 1 . CYS 59 59 27549 1 . GLY 60 60 27549 1 . GLU 61 61 27549 1 . ASP 62 62 27549 1 . LEU 63 63 27549 1 . ILE 64 64 27549 1 . ILE 65 65 27549 1 . LYS 66 66 27549 1 . GLY 67 67 27549 1 . ILE 68 68 27549 1 . SER 69 69 27549 1 . VAL 70 70 27549 1 . HIS 71 71 27549 1 . ILE 72 72 27549 1 . SER 73 73 27549 1 . ASN 74 74 27549 1 . ALA 75 75 27549 1 . GLU 76 76 27549 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 27549 _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 $TDP-43_RRM2 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 27549 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 27549 _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 $TDP-43_RRM2 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pGEX-6p1 . . . 27549 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27549 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; pH6.8 Urea added to populate the intermediate state ; _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 MOPS 'natural abundance' . . . . . . 20 . . mM . . . . 27549 1 2 'potassium chloride' 'natural abundance' . . . . . . 25 . . mM . . . . 27549 1 3 beta-mercaptoethanol 'natural abundance' . . . . . . 1 . . mM . . . . 27549 1 4 'TDP-43 RRM2' '[U-100% 13C; U-100% 15N]' . . 1 $TDP-43_RRM2 . . .47 . . mM . . . . 27549 1 5 urea 'natural abundance' . . . . . . 6 . . M . . . . 27549 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 27549 _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 pH 6.8 . pH 27549 1 pressure 1 . atm 27549 1 temperature 273 . K 27549 1 stop_ save_ ############################ # Computer software used # ############################ save_VNMRJ _Software.Sf_category software _Software.Sf_framecode VNMRJ _Software.Entry_ID 27549 _Software.ID 1 _Software.Type . _Software.Name VNMRJ _Software.Version 2.2 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Varian . . 27549 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 27549 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 27549 _Software.ID 2 _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 Goddard . . 27549 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 27549 2 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 27549 _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' . . 27549 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 27549 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 27549 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _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 27549 _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 Varian INOVA . 600 . . . 27549 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 27549 _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 . . . . . . . . . . . . . . . . 27549 1 2 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27549 1 3 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27549 1 4 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27549 1 5 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27549 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 27549 _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 external indirect 0.251449530 . . . . . 27549 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 external direct 1.000000000 . . . . . 27549 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 external indirect 0.101329118 . . . . . 27549 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 27549 _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 0.01 _Assigned_chem_shift_list.Chem_shift_13C_err 0.1 _Assigned_chem_shift_list.Chem_shift_15N_err 0.2 _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' . . . 27549 1 2 '3D HNCA' . . . 27549 1 3 '3D HN(CO)CA' . . . 27549 1 4 '3D CBCA(CO)NH' . . . 27549 1 5 '3D HNCACB' . . . 27549 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 2 $SPARKY . . 27549 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 5 5 SER H H 1 8.180 0.01 . 1 . . . . . 190 SER H . 27549 1 2 . 1 1 5 5 SER CA C 13 58.500 0.2 . 1 . . . . . 190 SER CA . 27549 1 3 . 1 1 5 5 SER CB C 13 64.300 0.2 . 1 . . . . . 190 SER CB . 27549 1 4 . 1 1 5 5 SER N N 15 115.400 0.2 . 1 . . . . . 190 SER N . 27549 1 5 . 1 1 6 6 ARG H H 1 8.400 0.01 . 1 . . . . . 191 ARG H . 27549 1 6 . 1 1 6 6 ARG CA C 13 56.100 0.2 . 1 . . . . . 191 ARG CA . 27549 1 7 . 1 1 6 6 ARG CB C 13 33.200 0.2 . 1 . . . . . 191 ARG CB . 27549 1 8 . 1 1 6 6 ARG N N 15 122.900 0.2 . 1 . . . . . 191 ARG N . 27549 1 9 . 1 1 7 7 LYS H H 1 8.450 0.01 . 1 . . . . . 192 LYS H . 27549 1 10 . 1 1 7 7 LYS CA C 13 56.400 0.2 . 1 . . . . . 192 LYS CA . 27549 1 11 . 1 1 7 7 LYS CB C 13 33.300 0.2 . 1 . . . . . 192 LYS CB . 27549 1 12 . 1 1 7 7 LYS N N 15 123.500 0.2 . 1 . . . . . 192 LYS N . 27549 1 13 . 1 1 8 8 VAL H H 1 8.170 0.01 . 1 . . . . . 193 VAL H . 27549 1 14 . 1 1 8 8 VAL CA C 13 63.200 0.2 . 1 . . . . . 193 VAL CA . 27549 1 15 . 1 1 8 8 VAL CB C 13 33.100 0.2 . 1 . . . . . 193 VAL CB . 27549 1 16 . 1 1 8 8 VAL N N 15 121.50 0.2 . 1 . . . . . 193 VAL N . 27549 1 17 . 1 1 9 9 PHE H H 1 8.310 0.01 . 1 . . . . . 194 PHE H . 27549 1 18 . 1 1 9 9 PHE CA C 13 57.800 0.2 . 1 . . . . . 194 PHE CA . 27549 1 19 . 1 1 9 9 PHE CB C 13 41.700 0.2 . 1 . . . . . 194 PHE CB . 27549 1 20 . 1 1 9 9 PHE N N 15 121.100 0.2 . 1 . . . . . 194 PHE N . 27549 1 21 . 1 1 10 10 VAL H H 1 8.100 0.01 . 1 . . . . . 195 VAL H . 27549 1 22 . 1 1 10 10 VAL CA C 13 62.200 0.2 . 1 . . . . . 195 VAL CA . 27549 1 23 . 1 1 10 10 VAL CB C 13 32.900 0.2 . 1 . . . . . 195 VAL CB . 27549 1 24 . 1 1 10 10 VAL N N 15 119.300 0.2 . 1 . . . . . 195 VAL N . 27549 1 25 . 1 1 11 11 GLY H H 1 8.020 0.01 . 1 . . . . . 196 GLY H . 27549 1 26 . 1 1 11 11 GLY CA C 13 45.400 0.2 . 1 . . . . . 196 GLY CA . 27549 1 27 . 1 1 11 11 GLY N N 15 111.700 0.2 . 1 . . . . . 196 GLY N . 27549 1 28 . 1 1 12 12 ARG H H 1 8.190 0.01 . 1 . . . . . 197 ARG H . 27549 1 29 . 1 1 12 12 ARG CA C 13 56.000 0.2 . 1 . . . . . 197 ARG CA . 27549 1 30 . 1 1 12 12 ARG CB C 13 31.600 0.2 . 1 . . . . . 197 ARG CB . 27549 1 31 . 1 1 12 12 ARG N N 15 120.100 0.2 . 1 . . . . . 197 ARG N . 27549 1 32 . 1 1 13 13 CYS CA C 13 55.700 0.2 . 1 . . . . . 198 CYS H . 27549 1 33 . 1 1 13 13 CYS CB C 13 41.000 0.2 . 1 . . . . . 198 CYS N . 27549 1 34 . 1 1 14 14 THR H H 1 8.320 0.01 . 1 . . . . . 199 THR H . 27549 1 35 . 1 1 14 14 THR CA C 13 62.900 0.2 . 1 . . . . . 199 THR CA . 27549 1 36 . 1 1 14 14 THR CB C 13 69.400 0.2 . 1 . . . . . 199 THR CB . 27549 1 37 . 1 1 14 14 THR N N 15 115.800 0.2 . 1 . . . . . 199 THR N . 27549 1 38 . 1 1 15 15 GLU H H 1 8.560 0.01 . 1 . . . . . 200 GLU H . 27549 1 39 . 1 1 15 15 GLU CA C 13 58.000 0.2 . 1 . . . . . 200 GLU CA . 27549 1 40 . 1 1 15 15 GLU CB C 13 30.000 0.2 . 1 . . . . . 200 GLU CB . 27549 1 41 . 1 1 15 15 GLU N N 15 121.200 0.2 . 1 . . . . . 200 GLU N . 27549 1 42 . 1 1 16 16 ASP H H 1 8.050 0.01 . 1 . . . . . 201 ASP H . 27549 1 43 . 1 1 16 16 ASP CA C 13 54.400 0.2 . 1 . . . . . 201 ASP CA . 27549 1 44 . 1 1 16 16 ASP CB C 13 41.600 0.2 . 1 . . . . . 201 ASP CB . 27549 1 45 . 1 1 16 16 ASP N N 15 118.600 0.2 . 1 . . . . . 201 ASP N . 27549 1 46 . 1 1 17 17 MET H H 1 7.770 0.01 . 1 . . . . . 202 MET H . 27549 1 47 . 1 1 17 17 MET CA C 13 56.300 0.2 . 1 . . . . . 202 MET CA . 27549 1 48 . 1 1 17 17 MET CB C 13 34.500 0.2 . 1 . . . . . 202 MET CB . 27549 1 49 . 1 1 17 17 MET N N 15 120.100 0.2 . 1 . . . . . 202 MET N . 27549 1 50 . 1 1 18 18 THR H H 1 8.750 0.01 . 1 . . . . . 203 THR H . 27549 1 51 . 1 1 18 18 THR CA C 13 61.400 0.2 . 1 . . . . . 203 THR CA . 27549 1 52 . 1 1 18 18 THR CB C 13 70.800 0.2 . 1 . . . . . 203 THR CB . 27549 1 53 . 1 1 18 18 THR N N 15 114.000 0.2 . 1 . . . . . 203 THR N . 27549 1 54 . 1 1 19 19 GLU H H 1 8.870 0.01 . 1 . . . . . 204 GLU H . 27549 1 55 . 1 1 19 19 GLU CA C 13 59.600 0.2 . 1 . . . . . 204 GLU CA . 27549 1 56 . 1 1 19 19 GLU CB C 13 29.900 0.2 . 1 . . . . . 204 GLU CB . 27549 1 57 . 1 1 19 19 GLU N N 15 121.000 0.2 . 1 . . . . . 204 GLU N . 27549 1 58 . 1 1 20 20 ASP H H 1 8.340 0.01 . 1 . . . . . 205 ASP H . 27549 1 59 . 1 1 20 20 ASP CA C 13 57.000 0.2 . 1 . . . . . 205 ASP CA . 27549 1 60 . 1 1 20 20 ASP CB C 13 41.200 0.2 . 1 . . . . . 205 ASP CB . 27549 1 61 . 1 1 20 20 ASP N N 15 118.400 0.2 . 1 . . . . . 205 ASP N . 27549 1 62 . 1 1 21 21 GLU H H 1 7.850 0.01 . 1 . . . . . 206 GLU H . 27549 1 63 . 1 1 21 21 GLU CA C 13 58.700 0.2 . 1 . . . . . 206 GLU CA . 27549 1 64 . 1 1 21 21 GLU CB C 13 30.400 0.2 . 1 . . . . . 206 GLU CB . 27549 1 65 . 1 1 21 21 GLU N N 15 120.800 0.2 . 1 . . . . . 206 GLU N . 27549 1 66 . 1 1 22 22 LEU H H 1 8.500 0.01 . 1 . . . . . 207 LEU H . 27549 1 67 . 1 1 22 22 LEU CA C 13 57.500 0.2 . 1 . . . . . 207 LEU CA . 27549 1 68 . 1 1 22 22 LEU CB C 13 42.300 0.2 . 1 . . . . . 207 LEU CB . 27549 1 69 . 1 1 22 22 LEU N N 15 121.700 0.2 . 1 . . . . . 207 LEU N . 27549 1 70 . 1 1 23 23 ARG CA C 13 58.800 0.2 . 1 . . . . . 208 ARG CA . 27549 1 71 . 1 1 23 23 ARG CB C 13 30.200 0.2 . 1 . . . . . 208 ARG CB . 27549 1 72 . 1 1 24 24 GLU H H 1 7.920 0.01 . 1 . . . . . 209 GLU H . 27549 1 73 . 1 1 24 24 GLU CA C 13 58.500 0.2 . 1 . . . . . 209 GLU CA . 27549 1 74 . 1 1 24 24 GLU CB C 13 30.200 0.2 . 1 . . . . . 209 GLU CB . 27549 1 75 . 1 1 24 24 GLU N N 15 119.600 0.2 . 1 . . . . . 209 GLU N . 27549 1 76 . 1 1 25 25 PHE H H 1 8.380 0.01 . 1 . . . . . 210 PHE H . 27549 1 77 . 1 1 25 25 PHE CA C 13 60.400 0.2 . 1 . . . . . 210 PHE CA . 27549 1 78 . 1 1 25 25 PHE CB C 13 39.600 0.2 . 1 . . . . . 210 PHE CB . 27549 1 79 . 1 1 25 25 PHE N N 15 121.100 0.2 . 1 . . . . . 210 PHE N . 27549 1 80 . 1 1 26 26 PHE H H 1 8.420 0.01 . 1 . . . . . 211 PHE H . 27549 1 81 . 1 1 26 26 PHE CA C 13 59.300 0.2 . 1 . . . . . 211 PHE CA . 27549 1 82 . 1 1 26 26 PHE CB C 13 39.200 0.2 . 1 . . . . . 211 PHE CB . 27549 1 83 . 1 1 26 26 PHE N N 15 118.300 0.2 . 1 . . . . . 211 PHE N . 27549 1 84 . 1 1 27 27 SER H H 1 8.080 0.01 . 1 . . . . . 212 SER H . 27549 1 85 . 1 1 27 27 SER CA C 13 59.900 0.2 . 1 . . . . . 212 SER CA . 27549 1 86 . 1 1 27 27 SER CB C 13 63.600 0.2 . 1 . . . . . 212 SER CB . 27549 1 87 . 1 1 27 27 SER N N 15 116.100 0.2 . 1 . . . . . 212 SER N . 27549 1 88 . 1 1 28 28 GLN H H 1 7.950 0.01 . 1 . . . . . 213 GLN H . 27549 1 89 . 1 1 28 28 GLN CA C 13 56.800 0.2 . 1 . . . . . 213 GLN CA . 27549 1 90 . 1 1 28 28 GLN CB C 13 29.500 0.2 . 1 . . . . . 213 GLN CA . 27549 1 91 . 1 1 28 28 GLN N N 15 120.300 0.2 . 1 . . . . . 213 GLN N . 27549 1 92 . 1 1 29 29 TYR H H 1 8.030 0.01 . 1 . . . . . 214 TYR H . 27549 1 93 . 1 1 29 29 TYR CA C 13 58.200 0.2 . 1 . . . . . 214 TYR CA . 27549 1 94 . 1 1 29 29 TYR CB C 13 39.300 0.2 . 1 . . . . . 214 TYR CB . 27549 1 95 . 1 1 29 29 TYR N N 15 118.700 0.2 . 1 . . . . . 214 TYR N . 27549 1 96 . 1 1 30 30 GLY H H 1 8.100 0.01 . 1 . . . . . 215 GLY H . 27549 1 97 . 1 1 30 30 GLY CA C 13 45.600 0.2 . 1 . . . . . 215 GLY CA . 27549 1 98 . 1 1 30 30 GLY N N 15 109.400 0.2 . 1 . . . . . 215 GLY N . 27549 1 99 . 1 1 31 31 ASP H H 1 8.290 0.01 . 1 . . . . . 216 ASP H . 27549 1 100 . 1 1 31 31 ASP CA C 13 54.600 0.2 . 1 . . . . . 216 ASP CA . 27549 1 101 . 1 1 31 31 ASP N N 15 120.200 0.2 . 1 . . . . . 216 ASP N . 27549 1 102 . 1 1 34 34 ASP CA C 13 54.300 0.2 . 1 . . . . . 219 ASP CA . 27549 1 103 . 1 1 34 34 ASP CB C 13 41.700 0.2 . 1 . . . . . 219 ASP CB . 27549 1 104 . 1 1 35 35 VAL H H 1 8.100 0.01 . 1 . . . . . 220 VAL H . 27549 1 105 . 1 1 35 35 VAL CA C 13 62.300 0.2 . 1 . . . . . 220 VAL CA . 27549 1 106 . 1 1 35 35 VAL CB C 13 33.300 0.2 . 1 . . . . . 220 VAL CB . 27549 1 107 . 1 1 35 35 VAL N N 15 119.000 0.2 . 1 . . . . . 220 VAL N . 27549 1 108 . 1 1 36 36 PHE H H 1 8.280 0.01 . 1 . . . . . 221 PHE H . 27549 1 109 . 1 1 36 36 PHE CA C 13 57.900 0.2 . 1 . . . . . 221 PHE CA . 27549 1 110 . 1 1 36 36 PHE CB C 13 39.300 0.2 . 1 . . . . . 221 PHE CB . 27549 1 111 . 1 1 36 36 PHE N N 15 123.100 0.2 . 1 . . . . . 221 PHE N . 27549 1 112 . 1 1 41 41 PHE H H 1 8.090 0.01 . 1 . . . . . 226 PHE H . 27549 1 113 . 1 1 41 41 PHE CA C 13 55.500 0.2 . 1 . . . . . 226 PHE CA . 27549 1 114 . 1 1 41 41 PHE CB C 13 42.200 0.2 . 1 . . . . . 226 PHE CB . 27549 1 115 . 1 1 41 41 PHE N N 15 121.800 0.2 . 1 . . . . . 226 PHE N . 27549 1 116 . 1 1 42 42 ARG H H 1 8.490 0.01 . 1 . . . . . 227 ARG H . 27549 1 117 . 1 1 42 42 ARG CA C 13 55.700 0.2 . 1 . . . . . 227 ARG CA . 27549 1 118 . 1 1 42 42 ARG N N 15 119.000 0.2 . 1 . . . . . 227 ARG N . 27549 1 119 . 1 1 44 44 PHE H H 1 8.070 0.01 . 1 . . . . . 229 PHE H . 27549 1 120 . 1 1 44 44 PHE CA C 13 57.500 0.2 . 1 . . . . . 229 PHE CA . 27549 1 121 . 1 1 44 44 PHE CB C 13 39.900 0.2 . 1 . . . . . 229 PHE CB . 27549 1 122 . 1 1 44 44 PHE N N 15 119.100 0.2 . 1 . . . . . 229 PHE N . 27549 1 123 . 1 1 45 45 ALA H H 1 8.120 0.01 . 1 . . . . . 230 ALA H . 27549 1 124 . 1 1 45 45 ALA CA C 13 52.600 0.2 . 1 . . . . . 230 ALA CA . 27549 1 125 . 1 1 45 45 ALA CB C 13 19.500 0.2 . 1 . . . . . 230 ALA CB . 27549 1 126 . 1 1 45 45 ALA N N 15 125.000 0.2 . 1 . . . . . 230 ALA N . 27549 1 127 . 1 1 46 46 PHE H H 1 8.140 0.01 . 1 . . . . . 231 PHE H . 27549 1 128 . 1 1 46 46 PHE CA C 13 57.700 0.2 . 1 . . . . . 231 PHE CA . 27549 1 129 . 1 1 46 46 PHE CB C 13 39.900 0.2 . 1 . . . . . 231 PHE CB . 27549 1 130 . 1 1 46 46 PHE N N 15 119.000 0.2 . 1 . . . . . 231 PHE N . 27549 1 131 . 1 1 47 47 VAL H H 1 8.150 0.01 . 1 . . . . . 232 VAL H . 27549 1 132 . 1 1 47 47 VAL CA C 13 62.200 0.2 . 1 . . . . . 232 VAL CA . 27549 1 133 . 1 1 47 47 VAL CB C 13 33.200 0.2 . 1 . . . . . 232 VAL CB . 27549 1 134 . 1 1 47 47 VAL N N 15 122.500 0.2 . 1 . . . . . 232 VAL N . 27549 1 135 . 1 1 48 48 THR H H 1 8.120 0.01 . 1 . . . . . 233 THR H . 27549 1 136 . 1 1 48 48 THR CA C 13 61.500 0.2 . 1 . . . . . 233 THR CA . 27549 1 137 . 1 1 48 48 THR CB C 13 70.100 0.2 . 1 . . . . . 233 THR CB . 27549 1 138 . 1 1 48 48 THR N N 15 117.600 0.2 . 1 . . . . . 233 THR N . 27549 1 139 . 1 1 49 49 PHE H H 1 8.320 0.01 . 1 . . . . . 234 PHE H . 27549 1 140 . 1 1 49 49 PHE CA C 13 57.600 0.2 . 1 . . . . . 234 PHE CA . 27549 1 141 . 1 1 49 49 PHE CB C 13 40.000 0.2 . 1 . . . . . 234 PHE CB . 27549 1 142 . 1 1 49 49 PHE N N 15 122.400 0.2 . 1 . . . . . 234 PHE N . 27549 1 143 . 1 1 50 50 ALA H H 1 8.310 0.01 . 1 . . . . . 235 ALA H . 27549 1 144 . 1 1 50 50 ALA CA C 13 52.700 0.2 . 1 . . . . . 235 ALA CA . 27549 1 145 . 1 1 50 50 ALA CB C 13 19.700 0.2 . 1 . . . . . 235 ALA CB . 27549 1 146 . 1 1 50 50 ALA N N 15 125.100 0.2 . 1 . . . . . 235 ALA N . 27549 1 147 . 1 1 51 51 ASP H H 1 8.230 0.01 . 1 . . . . . 236 ASP H . 27549 1 148 . 1 1 51 51 ASP CA C 13 56.000 0.2 . 1 . . . . . 236 ASP CA . 27549 1 149 . 1 1 51 51 ASP CB C 13 41.300 0.2 . 1 . . . . . 236 ASP CB . 27549 1 150 . 1 1 51 51 ASP N N 15 119.600 0.2 . 1 . . . . . 236 ASP N . 27549 1 151 . 1 1 52 52 ASP H H 1 8.730 0.01 . 1 . . . . . 237 ASP H . 27549 1 152 . 1 1 52 52 ASP CA C 13 54.700 0.2 . 1 . . . . . 237 ASP CA . 27549 1 153 . 1 1 52 52 ASP CB C 13 41.300 0.2 . 1 . . . . . 237 ASP CB . 27549 1 154 . 1 1 52 52 ASP N N 15 120.600 0.2 . 1 . . . . . 237 ASP N . 27549 1 155 . 1 1 54 54 ILE H H 1 8.050 0.01 . 1 . . . . . 239 ILE H . 27549 1 156 . 1 1 54 54 ILE CA C 13 61.500 0.2 . 1 . . . . . 239 ILE CA . 27549 1 157 . 1 1 54 54 ILE CB C 13 38.800 0.2 . 1 . . . . . 239 ILE CB . 27549 1 158 . 1 1 54 54 ILE N N 15 121.200 0.2 . 1 . . . . . 239 ILE N . 27549 1 159 . 1 1 55 55 ALA H H 1 8.320 0.01 . 1 . . . . . 240 ALA H . 27549 1 160 . 1 1 55 55 ALA CA C 13 52.900 0.2 . 1 . . . . . 240 ALA CA . 27549 1 161 . 1 1 55 55 ALA CB C 13 19.300 0.2 . 1 . . . . . 240 ALA CB . 27549 1 162 . 1 1 55 55 ALA N N 15 127.500 0.2 . 1 . . . . . 240 ALA N . 27549 1 163 . 1 1 56 56 GLN H H 1 8.290 0.01 . 1 . . . . . 241 GLN H . 27549 1 164 . 1 1 56 56 GLN CA C 13 56.200 0.2 . 1 . . . . . 241 GLN CA . 27549 1 165 . 1 1 56 56 GLN CB C 13 29.900 0.2 . 1 . . . . . 241 GLN CB . 27549 1 166 . 1 1 56 56 GLN N N 15 119.400 0.2 . 1 . . . . . 241 GLN N . 27549 1 167 . 1 1 57 57 SER H H 1 8.350 0.01 . 1 . . . . . 242 SER H . 27549 1 168 . 1 1 57 57 SER CA C 13 58.600 0.2 . 1 . . . . . 242 SER CA . 27549 1 169 . 1 1 57 57 SER CB C 13 63.800 0.2 . 1 . . . . . 242 SER CB . 27549 1 170 . 1 1 57 57 SER N N 15 116.800 0.2 . 1 . . . . . 242 SER N . 27549 1 171 . 1 1 58 58 LEU H H 1 8.370 0.01 . 1 . . . . . 243 LEU H . 27549 1 172 . 1 1 58 58 LEU CA C 13 55.600 0.2 . 1 . . . . . 243 LEU CA . 27549 1 173 . 1 1 58 58 LEU CB C 13 42.500 0.2 . 1 . . . . . 243 LEU CB . 27549 1 174 . 1 1 58 58 LEU N N 15 124.000 0.2 . 1 . . . . . 243 LEU N . 27549 1 175 . 1 1 59 59 CYS CA C 13 55.600 0.2 . 1 . . . . . 244 CYS CA . 27549 1 176 . 1 1 59 59 CYS CB C 13 41.500 0.2 . 1 . . . . . 244 CYS CB . 27549 1 177 . 1 1 60 60 GLY H H 1 8.480 0.01 . 1 . . . . . 245 GLY H . 27549 1 178 . 1 1 60 60 GLY CA C 13 45.700 0.2 . 1 . . . . . 245 GLY CA . 27549 1 179 . 1 1 60 60 GLY N N 15 110.800 0.2 . 1 . . . . . 245 GLY N . 27549 1 180 . 1 1 61 61 GLU H H 1 8.360 0.01 . 1 . . . . . 246 GLU H . 27549 1 181 . 1 1 61 61 GLU CA C 13 56.900 0.2 . 1 . . . . . 246 GLU CA . 27549 1 182 . 1 1 61 61 GLU CB C 13 30.600 0.2 . 1 . . . . . 246 GLU CB . 27549 1 183 . 1 1 61 61 GLU N N 15 120.700 0.2 . 1 . . . . . 246 GLU N . 27549 1 184 . 1 1 62 62 ASP H H 1 8.450 0.01 . 1 . . . . . 247 ASP H . 27549 1 185 . 1 1 62 62 ASP CA C 13 54.700 0.2 . 1 . . . . . 247 ASP CA . 27549 1 186 . 1 1 62 62 ASP CB C 13 41.300 0.2 . 1 . . . . . 247 ASP CB . 27549 1 187 . 1 1 62 62 ASP N N 15 120.700 0.2 . 1 . . . . . 247 ASP N . 27549 1 188 . 1 1 63 63 LEU H H 1 8.260 0.01 . 1 . . . . . 248 LEU H . 27549 1 189 . 1 1 63 63 LEU CA C 13 54.800 0.2 . 1 . . . . . 248 LEU CA . 27549 1 190 . 1 1 63 63 LEU CB C 13 41.300 0.2 . 1 . . . . . 248 LEU CB . 27549 1 191 . 1 1 63 63 LEU N N 15 120.000 0.2 . 1 . . . . . 248 LEU N . 27549 1 192 . 1 1 64 64 ILE H H 1 7.890 0.01 . 1 . . . . . 249 ILE H . 27549 1 193 . 1 1 64 64 ILE CA C 13 62.100 0.2 . 1 . . . . . 249 ILE CA . 27549 1 194 . 1 1 64 64 ILE CB C 13 36.000 0.2 . 1 . . . . . 249 ILE CB . 27549 1 195 . 1 1 64 64 ILE N N 15 118.700 0.2 . 1 . . . . . 249 ILE N . 27549 1 196 . 1 1 65 65 ILE CA C 13 61.200 0.2 . 1 . . . . . 250 ILE CA . 27549 1 197 . 1 1 65 65 ILE CB C 13 38.900 0.2 . 1 . . . . . 250 ILE CB . 27549 1 198 . 1 1 66 66 LYS H H 1 8.410 0.01 . 1 . . . . . 251 LYS H . 27549 1 199 . 1 1 66 66 LYS CA C 13 56.700 0.2 . 1 . . . . . 251 LYS CA . 27549 1 200 . 1 1 66 66 LYS CB C 13 36.300 0.2 . 1 . . . . . 251 LYS CB . 27549 1 201 . 1 1 66 66 LYS N N 15 125.500 0.2 . 1 . . . . . 251 LYS N . 27549 1 202 . 1 1 67 67 GLY H H 1 8.260 0.01 . 1 . . . . . 252 GLY H . 27549 1 203 . 1 1 67 67 GLY CA C 13 45.500 0.2 . 1 . . . . . 252 GLY CA . 27549 1 204 . 1 1 67 67 GLY N N 15 109.400 0.2 . 1 . . . . . 252 GLY N . 27549 1 205 . 1 1 68 68 ILE H H 1 8.000 0.01 . 1 . . . . . 253 ILE H . 27549 1 206 . 1 1 68 68 ILE CA C 13 61.100 0.2 . 1 . . . . . 253 ILE CA . 27549 1 207 . 1 1 68 68 ILE CB C 13 39.300 0.2 . 1 . . . . . 253 ILE CB . 27549 1 208 . 1 1 68 68 ILE N N 15 119.600 0.2 . 1 . . . . . 253 ILE N . 27549 1 209 . 1 1 69 69 SER H H 1 8.420 0.01 . 1 . . . . . 254 SER H . 27549 1 210 . 1 1 69 69 SER CA C 13 58.200 0.2 . 1 . . . . . 254 SER CA . 27549 1 211 . 1 1 69 69 SER CB C 13 63.900 0.2 . 1 . . . . . 254 SER CB . 27549 1 212 . 1 1 69 69 SER N N 15 119.900 0.2 . 1 . . . . . 254 SER N . 27549 1 213 . 1 1 70 70 VAL H H 1 8.170 0.01 . 1 . . . . . 255 VAL H . 27549 1 214 . 1 1 70 70 VAL CA C 13 62.100 0.2 . 1 . . . . . 255 VAL CA . 27549 1 215 . 1 1 70 70 VAL CB C 13 33.300 0.2 . 1 . . . . . 255 VAL CB . 27549 1 216 . 1 1 70 70 VAL N N 15 121.800 0.2 . 1 . . . . . 255 VAL N . 27549 1 217 . 1 1 71 71 HIS CA C 13 55.900 0.2 . 1 . . . . . 256 HIS CA . 27549 1 218 . 1 1 71 71 HIS CB C 13 30.800 0.2 . 1 . . . . . 256 HIS CB . 27549 1 219 . 1 1 72 72 ILE H H 1 8.210 0.01 . 1 . . . . . 257 ILE H . 27549 1 220 . 1 1 72 72 ILE CA C 13 61.000 0.2 . 1 . . . . . 257 ILE CA . 27549 1 221 . 1 1 72 72 ILE CB C 13 39.000 0.2 . 1 . . . . . 257 ILE CB . 27549 1 222 . 1 1 72 72 ILE N N 15 123.900 0.2 . 1 . . . . . 257 ILE N . 27549 1 223 . 1 1 73 73 SER H H 1 8.460 0.01 . 1 . . . . . 258 SER H . 27549 1 224 . 1 1 73 73 SER CA C 13 58.200 0.2 . 1 . . . . . 258 SER CA . 27549 1 225 . 1 1 73 73 SER CB C 13 64.000 0.2 . 1 . . . . . 258 SER CB . 27549 1 226 . 1 1 73 73 SER N N 15 120.000 0.2 . 1 . . . . . 258 SER N . 27549 1 227 . 1 1 74 74 ASN H H 1 8.530 0.01 . 1 . . . . . 259 ASN H . 27549 1 228 . 1 1 74 74 ASN CA C 13 53.300 0.2 . 1 . . . . . 259 ASN CA . 27549 1 229 . 1 1 74 74 ASN CB C 13 39.100 0.2 . 1 . . . . . 259 ASN CB . 27549 1 230 . 1 1 74 74 ASN N N 15 121.400 0.2 . 1 . . . . . 259 ASN N . 27549 1 231 . 1 1 75 75 ALA H H 1 8.250 0.01 . 1 . . . . . 260 ALA H . 27549 1 232 . 1 1 75 75 ALA CA C 13 52.500 0.2 . 1 . . . . . 260 ALA CA . 27549 1 233 . 1 1 75 75 ALA CB C 13 19.600 0.2 . 1 . . . . . 260 ALA CB . 27549 1 234 . 1 1 75 75 ALA N N 15 124.500 0.2 . 1 . . . . . 260 ALA N . 27549 1 235 . 1 1 76 76 GLU H H 1 8.060 0.01 . 1 . . . . . 261 GLU H . 27549 1 236 . 1 1 76 76 GLU CA C 13 57.700 0.2 . 1 . . . . . 261 GLU CA . 27549 1 237 . 1 1 76 76 GLU N N 15 119.200 0.2 . 1 . . . . . 261 GLU N . 27549 1 stop_ save_