data_27338 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27338 _Entry.Title ; CALPDZ ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2017-12-09 _Entry.Accession_date 2017-12-09 _Entry.Last_release_date 2017-12-11 _Entry.Original_release_date 2017-12-11 _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 Yu Zhao . . . . 27338 2 Maria Pellegrini . . . . 27338 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . dartmouth . 27338 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27338 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 80 27338 '15N chemical shifts' 81 27338 '1H chemical shifts' 81 27338 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 . . 2018-07-13 2017-12-09 update BMRB 'update entry citation' 27338 1 . . 2018-03-08 2017-12-09 original author 'original release' 27338 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27338 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1042/BSR20180231 _Citation.PubMed_ID 29472314 _Citation.Full_citation . _Citation.Title ; Cysteine modification reveals an allosteric inhibitory site on the CAL PDZ domain ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biosci. Rep.' _Citation.Journal_name_full 'Bioscience reports' _Citation.Journal_volume 38 _Citation.Journal_issue 4 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1573-4935 _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 BSR20180231 _Citation.Page_last BSR20180231 _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 Yu Zhao Y. . . . 27338 1 2 Patrick Cushing P. R. . . 27338 1 3 David Smithson D. C. . . 27338 1 4 Maria Pellegrini M. . . . 27338 1 5 Alexandre Pletnev A. A. . . 27338 1 6 Sahar Al-Ayyoubi S. . . . 27338 1 7 Andrew Grassetti A. V. . . 27338 1 8 Scott Gerber S. A. . . 27338 1 9 'R Kiplin' Guy R. K. . . 27338 1 10 Dean Madden D. R. . . 27338 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27338 _Assembly.ID 1 _Assembly.Name 'CAL PDZ' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'CAL PDZ' 1 $CAL_PDZ A . yes native no no . . . 27338 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_CAL_PDZ _Entity.Sf_category entity _Entity.Sf_framecode CAL_PDZ _Entity.Entry_ID 27338 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name CAL_PDZ _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 ; GPIRKVLLLKEDHEGLGISI TGGKEHGVPILISEIHPGQP ADRCGGLHVGDAILAVNGVN LRDTKHKEAVTILSQQRGEI EFEVVYV ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 87 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 277 GLY . 27338 1 2 278 PRO . 27338 1 3 279 ILE . 27338 1 4 280 ARG . 27338 1 5 281 LYS . 27338 1 6 282 VAL . 27338 1 7 283 LEU . 27338 1 8 284 LEU . 27338 1 9 285 LEU . 27338 1 10 286 LYS . 27338 1 11 287 GLU . 27338 1 12 288 ASP . 27338 1 13 289 HIS . 27338 1 14 290 GLU . 27338 1 15 291 GLY . 27338 1 16 292 LEU . 27338 1 17 293 GLY . 27338 1 18 294 ILE . 27338 1 19 295 SER . 27338 1 20 296 ILE . 27338 1 21 297 THR . 27338 1 22 298 GLY . 27338 1 23 299 GLY . 27338 1 24 300 LYS . 27338 1 25 301 GLU . 27338 1 26 302 HIS . 27338 1 27 303 GLY . 27338 1 28 304 VAL . 27338 1 29 305 PRO . 27338 1 30 306 ILE . 27338 1 31 307 LEU . 27338 1 32 308 ILE . 27338 1 33 309 SER . 27338 1 34 310 GLU . 27338 1 35 311 ILE . 27338 1 36 312 HIS . 27338 1 37 313 PRO . 27338 1 38 314 GLY . 27338 1 39 315 GLN . 27338 1 40 316 PRO . 27338 1 41 317 ALA . 27338 1 42 318 ASP . 27338 1 43 319 ARG . 27338 1 44 320 CYS . 27338 1 45 321 GLY . 27338 1 46 322 GLY . 27338 1 47 323 LEU . 27338 1 48 324 HIS . 27338 1 49 325 VAL . 27338 1 50 326 GLY . 27338 1 51 327 ASP . 27338 1 52 328 ALA . 27338 1 53 329 ILE . 27338 1 54 330 LEU . 27338 1 55 331 ALA . 27338 1 56 332 VAL . 27338 1 57 333 ASN . 27338 1 58 334 GLY . 27338 1 59 335 VAL . 27338 1 60 336 ASN . 27338 1 61 337 LEU . 27338 1 62 338 ARG . 27338 1 63 339 ASP . 27338 1 64 340 THR . 27338 1 65 341 LYS . 27338 1 66 342 HIS . 27338 1 67 343 LYS . 27338 1 68 344 GLU . 27338 1 69 345 ALA . 27338 1 70 346 VAL . 27338 1 71 347 THR . 27338 1 72 348 ILE . 27338 1 73 349 LEU . 27338 1 74 350 SER . 27338 1 75 351 GLN . 27338 1 76 352 GLN . 27338 1 77 353 ARG . 27338 1 78 354 GLY . 27338 1 79 355 GLU . 27338 1 80 356 ILE . 27338 1 81 357 GLU . 27338 1 82 358 PHE . 27338 1 83 359 GLU . 27338 1 84 360 VAL . 27338 1 85 361 VAL . 27338 1 86 362 TYR . 27338 1 87 363 VAL . 27338 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 27338 1 . PRO 2 2 27338 1 . ILE 3 3 27338 1 . ARG 4 4 27338 1 . LYS 5 5 27338 1 . VAL 6 6 27338 1 . LEU 7 7 27338 1 . LEU 8 8 27338 1 . LEU 9 9 27338 1 . LYS 10 10 27338 1 . GLU 11 11 27338 1 . ASP 12 12 27338 1 . HIS 13 13 27338 1 . GLU 14 14 27338 1 . GLY 15 15 27338 1 . LEU 16 16 27338 1 . GLY 17 17 27338 1 . ILE 18 18 27338 1 . SER 19 19 27338 1 . ILE 20 20 27338 1 . THR 21 21 27338 1 . GLY 22 22 27338 1 . GLY 23 23 27338 1 . LYS 24 24 27338 1 . GLU 25 25 27338 1 . HIS 26 26 27338 1 . GLY 27 27 27338 1 . VAL 28 28 27338 1 . PRO 29 29 27338 1 . ILE 30 30 27338 1 . LEU 31 31 27338 1 . ILE 32 32 27338 1 . SER 33 33 27338 1 . GLU 34 34 27338 1 . ILE 35 35 27338 1 . HIS 36 36 27338 1 . PRO 37 37 27338 1 . GLY 38 38 27338 1 . GLN 39 39 27338 1 . PRO 40 40 27338 1 . ALA 41 41 27338 1 . ASP 42 42 27338 1 . ARG 43 43 27338 1 . CYS 44 44 27338 1 . GLY 45 45 27338 1 . GLY 46 46 27338 1 . LEU 47 47 27338 1 . HIS 48 48 27338 1 . VAL 49 49 27338 1 . GLY 50 50 27338 1 . ASP 51 51 27338 1 . ALA 52 52 27338 1 . ILE 53 53 27338 1 . LEU 54 54 27338 1 . ALA 55 55 27338 1 . VAL 56 56 27338 1 . ASN 57 57 27338 1 . GLY 58 58 27338 1 . VAL 59 59 27338 1 . ASN 60 60 27338 1 . LEU 61 61 27338 1 . ARG 62 62 27338 1 . ASP 63 63 27338 1 . THR 64 64 27338 1 . LYS 65 65 27338 1 . HIS 66 66 27338 1 . LYS 67 67 27338 1 . GLU 68 68 27338 1 . ALA 69 69 27338 1 . VAL 70 70 27338 1 . THR 71 71 27338 1 . ILE 72 72 27338 1 . LEU 73 73 27338 1 . SER 74 74 27338 1 . GLN 75 75 27338 1 . GLN 76 76 27338 1 . ARG 77 77 27338 1 . GLY 78 78 27338 1 . GLU 79 79 27338 1 . ILE 80 80 27338 1 . GLU 81 81 27338 1 . PHE 82 82 27338 1 . GLU 83 83 27338 1 . VAL 84 84 27338 1 . VAL 85 85 27338 1 . TYR 86 86 27338 1 . VAL 87 87 27338 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 27338 _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 $CAL_PDZ . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 27338 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 27338 _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 $CAL_PDZ . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pet16B . . . 27338 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27338 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% 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 'CAL PDZ' '[U-100% 13C; U-100% 15N]' . . 1 $CAL_PDZ . . 755 . . uM . . . . 27338 1 2 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 27338 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 27338 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 50 . mM 27338 1 pH 6.8 . pH 27338 1 pressure 1 . atm 27338 1 temperature 273 . K 27338 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 27338 _Software.ID 1 _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' . . 27338 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 27338 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 27338 _NMR_spectrometer.ID 1 _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 27338 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 600 . . . 27338 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 27338 _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 . . . . . . . . . . . . . . . . 27338 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27338 1 3 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27338 1 4 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27338 1 5 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27338 1 6 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27338 1 7 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27338 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 27338 _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 water protons . . . . ppm 4.7 internal indirect 0.251449530 . . . . . 27338 1 H 1 water protons . . . . ppm 4.7 internal direct 1.0 . . . . . 27338 1 N 15 water protons . . . . ppm 4.7 internal indirect 0.101329118 . . . . . 27338 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 27338 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 3 '3D HNCA' . . . 27338 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 3 3 ILE H H 1 8.202 0.020 . 1 . . . . . 278 ILE H . 27338 1 2 . 1 1 3 3 ILE CA C 13 59.607 0.3 . 1 . . . . . 278 ILE CA . 27338 1 3 . 1 1 3 3 ILE N N 15 121.564 0.3 . 1 . . . . . 278 ILE N . 27338 1 4 . 1 1 4 4 ARG H H 1 9.315 0.020 . 1 . . . . . 279 ARG H . 27338 1 5 . 1 1 4 4 ARG CA C 13 51.928 0.3 . 1 . . . . . 279 ARG CA . 27338 1 6 . 1 1 4 4 ARG N N 15 127.662 0.3 . 1 . . . . . 279 ARG N . 27338 1 7 . 1 1 5 5 LYS H H 1 8.223 0.020 . 1 . . . . . 280 LYS H . 27338 1 8 . 1 1 5 5 LYS CA C 13 52.251 0.3 . 1 . . . . . 280 LYS CA . 27338 1 9 . 1 1 5 5 LYS N N 15 120.787 0.3 . 1 . . . . . 280 LYS N . 27338 1 10 . 1 1 6 6 VAL H H 1 9.033 0.020 . 1 . . . . . 281 VAL H . 27338 1 11 . 1 1 6 6 VAL CA C 13 58.463 0.3 . 1 . . . . . 281 VAL CA . 27338 1 12 . 1 1 6 6 VAL N N 15 125.777 0.3 . 1 . . . . . 281 VAL N . 27338 1 13 . 1 1 7 7 LEU H H 1 8.436 0.020 . 1 . . . . . 282 LEU H . 27338 1 14 . 1 1 7 7 LEU CA C 13 50.958 0.3 . 1 . . . . . 282 LEU CA . 27338 1 15 . 1 1 7 7 LEU N N 15 128.662 0.3 . 1 . . . . . 282 LEU N . 27338 1 16 . 1 1 8 8 LEU H H 1 9.095 0.020 . 1 . . . . . 283 LEU H . 27338 1 17 . 1 1 8 8 LEU CA C 13 51.605 0.3 . 1 . . . . . 283 LEU CA . 27338 1 18 . 1 1 8 8 LEU N N 15 127.232 0.3 . 1 . . . . . 283 LEU N . 27338 1 19 . 1 1 9 9 LEU H H 1 7.959 0.020 . 1 . . . . . 284 LEU H . 27338 1 20 . 1 1 9 9 LEU CA C 13 51.200 0.3 . 1 . . . . . 284 LEU CA . 27338 1 21 . 1 1 9 9 LEU N N 15 125.505 0.3 . 1 . . . . . 284 LEU N . 27338 1 22 . 1 1 10 10 LYS H H 1 8.294 0.020 . 1 . . . . . 285 LYS H . 27338 1 23 . 1 1 10 10 LYS CA C 13 51.320 0.3 . 1 . . . . . 285 LYS CA . 27338 1 24 . 1 1 10 10 LYS N N 15 124.129 0.3 . 1 . . . . . 285 LYS N . 27338 1 25 . 1 1 11 11 GLU H H 1 9.504 0.020 . 1 . . . . . 286 GLU H . 27338 1 26 . 1 1 11 11 GLU CA C 13 53.011 0.3 . 1 . . . . . 286 GLU CA . 27338 1 27 . 1 1 11 11 GLU N N 15 126.304 0.3 . 1 . . . . . 286 GLU N . 27338 1 28 . 1 1 12 12 ASP H H 1 9.195 0.020 . 1 . . . . . 287 ASP H . 27338 1 29 . 1 1 12 12 ASP CA C 13 55.150 0.3 . 1 . . . . . 287 ASP CA . 27338 1 30 . 1 1 12 12 ASP N N 15 122.080 0.3 . 1 . . . . . 287 ASP N . 27338 1 31 . 1 1 13 13 HIS H H 1 7.644 0.020 . 1 . . . . . 288 HIS H . 27338 1 32 . 1 1 13 13 HIS CA C 13 53.304 0.3 . 1 . . . . . 288 HIS CA . 27338 1 33 . 1 1 13 13 HIS N N 15 112.171 0.3 . 1 . . . . . 288 HIS N . 27338 1 34 . 1 1 14 14 GLU H H 1 7.089 0.020 . 1 . . . . . 289 GLU H . 27338 1 35 . 1 1 14 14 GLU CA C 13 52.113 0.3 . 1 . . . . . 289 GLU CA . 27338 1 36 . 1 1 14 14 GLU N N 15 120.272 0.3 . 1 . . . . . 289 GLU N . 27338 1 37 . 1 1 15 15 GLY H H 1 8.263 0.020 . 1 . . . . . 290 GLY H . 27338 1 38 . 1 1 15 15 GLY CA C 13 40.950 0.3 . 1 . . . . . 290 GLY CA . 27338 1 39 . 1 1 15 15 GLY N N 15 108.699 0.3 . 1 . . . . . 290 GLY N . 27338 1 40 . 1 1 16 16 LEU H H 1 8.115 0.020 . 1 . . . . . 291 LEU H . 27338 1 41 . 1 1 16 16 LEU CA C 13 54.296 0.3 . 1 . . . . . 291 LEU CA . 27338 1 42 . 1 1 16 16 LEU N N 15 115.170 0.3 . 1 . . . . . 291 LEU N . 27338 1 43 . 1 1 17 17 GLY H H 1 8.353 0.020 . 1 . . . . . 292 GLY H . 27338 1 44 . 1 1 17 17 GLY CA C 13 43.279 0.3 . 1 . . . . . 292 GLY CA . 27338 1 45 . 1 1 17 17 GLY N N 15 101.395 0.3 . 1 . . . . . 292 GLY N . 27338 1 46 . 1 1 18 18 ILE H H 1 7.105 0.020 . 1 . . . . . 293 ILE H . 27338 1 47 . 1 1 18 18 ILE CA C 13 56.131 0.3 . 1 . . . . . 293 ILE CA . 27338 1 48 . 1 1 18 18 ILE N N 15 113.238 0.3 . 1 . . . . . 293 ILE N . 27338 1 49 . 1 1 19 19 SER H H 1 8.136 0.020 . 1 . . . . . 294 SER H . 27338 1 50 . 1 1 19 19 SER CA C 13 54.495 0.3 . 1 . . . . . 294 SER CA . 27338 1 51 . 1 1 19 19 SER N N 15 118.833 0.3 . 1 . . . . . 294 SER N . 27338 1 52 . 1 1 20 20 ILE H H 1 8.673 0.020 . 1 . . . . . 295 ILE H . 27338 1 53 . 1 1 20 20 ILE CA C 13 55.933 0.3 . 1 . . . . . 295 ILE CA . 27338 1 54 . 1 1 20 20 ILE N N 15 116.632 0.3 . 1 . . . . . 295 ILE N . 27338 1 55 . 1 1 21 21 THR H H 1 9.203 0.020 . 1 . . . . . 296 THR H . 27338 1 56 . 1 1 21 21 THR CA C 13 56.479 0.3 . 1 . . . . . 296 THR CA . 27338 1 57 . 1 1 21 21 THR N N 15 115.949 0.3 . 1 . . . . . 296 THR N . 27338 1 58 . 1 1 22 22 GLY H H 1 8.014 0.020 . 1 . . . . . 297 GLY H . 27338 1 59 . 1 1 22 22 GLY CA C 13 42.228 0.3 . 1 . . . . . 297 GLY CA . 27338 1 60 . 1 1 22 22 GLY N N 15 107.454 0.3 . 1 . . . . . 297 GLY N . 27338 1 61 . 1 1 23 23 GLY H H 1 7.082 0.020 . 1 . . . . . 298 GLY H . 27338 1 62 . 1 1 23 23 GLY CA C 13 41.097 0.3 . 1 . . . . . 298 GLY CA . 27338 1 63 . 1 1 23 23 GLY N N 15 106.750 0.3 . 1 . . . . . 298 GLY N . 27338 1 64 . 1 1 24 24 LYS H H 1 7.936 0.020 . 1 . . . . . 299 LYS H . 27338 1 65 . 1 1 24 24 LYS CA C 13 56.537 0.3 . 1 . . . . . 299 LYS CA . 27338 1 66 . 1 1 24 24 LYS N N 15 120.619 0.3 . 1 . . . . . 299 LYS N . 27338 1 67 . 1 1 26 26 HIS H H 1 7.900 0.020 . 1 . . . . . 301 HIS H . 27338 1 68 . 1 1 26 26 HIS CA C 13 52.411 0.3 . 1 . . . . . 301 HIS CA . 27338 1 69 . 1 1 26 26 HIS N N 15 118.052 0.3 . 1 . . . . . 301 HIS N . 27338 1 70 . 1 1 27 27 GLY H H 1 7.838 0.020 . 1 . . . . . 302 GLY H . 27338 1 71 . 1 1 27 27 GLY CA C 13 43.441 0.3 . 1 . . . . . 302 GLY CA . 27338 1 72 . 1 1 27 27 GLY N N 15 107.998 0.3 . 1 . . . . . 302 GLY N . 27338 1 73 . 1 1 28 28 VAL H H 1 7.056 0.020 . 1 . . . . . 303 VAL H . 27338 1 74 . 1 1 28 28 VAL CA C 13 55.482 0.3 . 1 . . . . . 303 VAL CA . 27338 1 75 . 1 1 28 28 VAL N N 15 112.311 0.3 . 1 . . . . . 303 VAL N . 27338 1 76 . 1 1 30 30 ILE H H 1 7.991 0.020 . 1 . . . . . 305 ILE H . 27338 1 77 . 1 1 30 30 ILE CA C 13 56.181 0.3 . 1 . . . . . 305 ILE CA . 27338 1 78 . 1 1 30 30 ILE N N 15 118.434 0.3 . 1 . . . . . 305 ILE N . 27338 1 79 . 1 1 31 31 LEU H H 1 8.318 0.020 . 1 . . . . . 306 LEU H . 27338 1 80 . 1 1 31 31 LEU CA C 13 49.988 0.3 . 1 . . . . . 306 LEU CA . 27338 1 81 . 1 1 31 31 LEU N N 15 129.108 0.3 . 1 . . . . . 306 LEU N . 27338 1 82 . 1 1 32 32 ILE H H 1 8.721 0.020 . 1 . . . . . 307 ILE H . 27338 1 83 . 1 1 32 32 ILE CA C 13 60.497 0.3 . 1 . . . . . 307 ILE CA . 27338 1 84 . 1 1 32 32 ILE N N 15 119.821 0.3 . 1 . . . . . 307 ILE N . 27338 1 85 . 1 1 33 33 SER H H 1 9.250 0.020 . 1 . . . . . 308 SER H . 27338 1 86 . 1 1 33 33 SER CA C 13 55.565 0.3 . 1 . . . . . 308 SER CA . 27338 1 87 . 1 1 33 33 SER N N 15 125.908 0.3 . 1 . . . . . 308 SER N . 27338 1 88 . 1 1 34 34 GLU H H 1 7.201 0.020 . 1 . . . . . 309 GLU H . 27338 1 89 . 1 1 34 34 GLU CA C 13 53.602 0.3 . 1 . . . . . 309 GLU CA . 27338 1 90 . 1 1 34 34 GLU N N 15 120.069 0.3 . 1 . . . . . 309 GLU N . 27338 1 91 . 1 1 35 35 ILE H H 1 8.406 0.020 . 1 . . . . . 310 ILE H . 27338 1 92 . 1 1 35 35 ILE CA C 13 56.033 0.3 . 1 . . . . . 310 ILE CA . 27338 1 93 . 1 1 35 35 ILE N N 15 123.638 0.3 . 1 . . . . . 310 ILE N . 27338 1 94 . 1 1 36 36 HIS H H 1 7.719 0.020 . 1 . . . . . 311 HIS H . 27338 1 95 . 1 1 36 36 HIS CA C 13 51.103 0.3 . 1 . . . . . 311 HIS CA . 27338 1 96 . 1 1 36 36 HIS N N 15 128.191 0.3 . 1 . . . . . 311 HIS N . 27338 1 97 . 1 1 38 38 GLY H H 1 10.397 0.020 . 1 . . . . . 313 GLY H . 27338 1 98 . 1 1 38 38 GLY CA C 13 42.794 0.3 . 1 . . . . . 313 GLY CA . 27338 1 99 . 1 1 38 38 GLY N N 15 113.273 0.3 . 1 . . . . . 313 GLY N . 27338 1 100 . 1 1 39 39 GLN H H 1 6.999 0.020 . 1 . . . . . 314 GLN H . 27338 1 101 . 1 1 39 39 GLN CA C 13 52.780 0.3 . 1 . . . . . 314 GLN CA . 27338 1 102 . 1 1 39 39 GLN N N 15 120.406 0.3 . 1 . . . . . 314 GLN N . 27338 1 103 . 1 1 41 41 ALA H H 1 7.516 0.020 . 1 . . . . . 316 ALA H . 27338 1 104 . 1 1 41 41 ALA CA C 13 52.213 0.3 . 1 . . . . . 316 ALA CA . 27338 1 105 . 1 1 41 41 ALA N N 15 118.307 0.3 . 1 . . . . . 316 ALA N . 27338 1 106 . 1 1 42 42 ASP H H 1 8.734 0.020 . 1 . . . . . 317 ASP H . 27338 1 107 . 1 1 42 42 ASP CA C 13 53.899 0.3 . 1 . . . . . 317 ASP CA . 27338 1 108 . 1 1 42 42 ASP N N 15 122.529 0.3 . 1 . . . . . 317 ASP N . 27338 1 109 . 1 1 43 43 ARG H H 1 7.974 0.020 . 1 . . . . . 318 ARG H . 27338 1 110 . 1 1 43 43 ARG CA C 13 56.653 0.3 . 1 . . . . . 318 ARG CA . 27338 1 111 . 1 1 43 43 ARG N N 15 115.108 0.3 . 1 . . . . . 318 ARG N . 27338 1 112 . 1 1 44 44 CYS H H 1 7.588 0.020 . 1 . . . . . 319 CYS H . 27338 1 113 . 1 1 44 44 CYS CA C 13 56.858 0.3 . 1 . . . . . 319 CYS CA . 27338 1 114 . 1 1 44 44 CYS N N 15 113.286 0.3 . 1 . . . . . 319 CYS N . 27338 1 115 . 1 1 45 45 GLY H H 1 7.227 0.020 . 1 . . . . . 320 GLY H . 27338 1 116 . 1 1 45 45 GLY CA C 13 43.706 0.3 . 1 . . . . . 320 GLY CA . 27338 1 117 . 1 1 45 45 GLY N N 15 109.228 0.3 . 1 . . . . . 320 GLY N . 27338 1 118 . 1 1 46 46 GLY H H 1 7.533 0.020 . 1 . . . . . 321 GLY H . 27338 1 119 . 1 1 46 46 GLY CA C 13 41.986 0.3 . 1 . . . . . 321 GLY CA . 27338 1 120 . 1 1 46 46 GLY N N 15 105.866 0.3 . 1 . . . . . 321 GLY N . 27338 1 121 . 1 1 47 47 LEU H H 1 7.335 0.020 . 1 . . . . . 322 LEU H . 27338 1 122 . 1 1 47 47 LEU CA C 13 49.782 0.3 . 1 . . . . . 322 LEU CA . 27338 1 123 . 1 1 47 47 LEU N N 15 118.863 0.3 . 1 . . . . . 322 LEU N . 27338 1 124 . 1 1 48 48 HIS H H 1 8.966 0.020 . 1 . . . . . 323 HIS H . 27338 1 125 . 1 1 48 48 HIS CA C 13 50.473 0.3 . 1 . . . . . 323 HIS CA . 27338 1 126 . 1 1 48 48 HIS N N 15 119.150 0.3 . 1 . . . . . 323 HIS N . 27338 1 127 . 1 1 49 49 VAL H H 1 8.540 0.020 . 1 . . . . . 324 VAL H . 27338 1 128 . 1 1 49 49 VAL CA C 13 62.730 0.3 . 1 . . . . . 324 VAL CA . 27338 1 129 . 1 1 49 49 VAL N N 15 122.159 0.3 . 1 . . . . . 324 VAL N . 27338 1 130 . 1 1 50 50 GLY H H 1 8.868 0.020 . 1 . . . . . 325 GLY H . 27338 1 131 . 1 1 50 50 GLY CA C 13 41.773 0.3 . 1 . . . . . 325 GLY CA . 27338 1 132 . 1 1 50 50 GLY N N 15 116.136 0.3 . 1 . . . . . 325 GLY N . 27338 1 133 . 1 1 51 51 ASP H H 1 7.874 0.020 . 1 . . . . . 326 ASP H . 27338 1 134 . 1 1 51 51 ASP CA C 13 52.709 0.3 . 1 . . . . . 326 ASP CA . 27338 1 135 . 1 1 51 51 ASP N N 15 120.379 0.3 . 1 . . . . . 326 ASP N . 27338 1 136 . 1 1 52 52 ALA H H 1 8.933 0.020 . 1 . . . . . 327 ALA H . 27338 1 137 . 1 1 52 52 ALA CA C 13 47.159 0.3 . 1 . . . . . 327 ALA CA . 27338 1 138 . 1 1 52 52 ALA N N 15 123.245 0.3 . 1 . . . . . 327 ALA N . 27338 1 139 . 1 1 53 53 ILE H H 1 8.537 0.020 . 1 . . . . . 328 ILE H . 27338 1 140 . 1 1 53 53 ILE CA C 13 58.315 0.3 . 1 . . . . . 328 ILE CA . 27338 1 141 . 1 1 53 53 ILE N N 15 119.648 0.3 . 1 . . . . . 328 ILE N . 27338 1 142 . 1 1 54 54 LEU H H 1 8.957 0.020 . 1 . . . . . 329 LEU H . 27338 1 143 . 1 1 54 54 LEU CA C 13 52.979 0.3 . 1 . . . . . 329 LEU CA . 27338 1 144 . 1 1 54 54 LEU N N 15 126.553 0.3 . 1 . . . . . 329 LEU N . 27338 1 145 . 1 1 55 55 ALA H H 1 7.706 0.020 . 1 . . . . . 330 ALA H . 27338 1 146 . 1 1 55 55 ALA CA C 13 49.087 0.3 . 1 . . . . . 330 ALA CA . 27338 1 147 . 1 1 55 55 ALA N N 15 116.902 0.3 . 1 . . . . . 330 ALA N . 27338 1 148 . 1 1 56 56 VAL H H 1 8.088 0.020 . 1 . . . . . 331 VAL H . 27338 1 149 . 1 1 56 56 VAL CA C 13 55.808 0.3 . 1 . . . . . 331 VAL CA . 27338 1 150 . 1 1 56 56 VAL N N 15 115.944 0.3 . 1 . . . . . 331 VAL N . 27338 1 151 . 1 1 57 57 ASN H H 1 9.660 0.020 . 1 . . . . . 332 ASN H . 27338 1 152 . 1 1 57 57 ASN CA C 13 50.640 0.3 . 1 . . . . . 332 ASN CA . 27338 1 153 . 1 1 57 57 ASN N N 15 127.031 0.3 . 1 . . . . . 332 ASN N . 27338 1 154 . 1 1 58 58 GLY H H 1 8.788 0.020 . 1 . . . . . 333 GLY H . 27338 1 155 . 1 1 58 58 GLY CA C 13 42.552 0.3 . 1 . . . . . 333 GLY CA . 27338 1 156 . 1 1 58 58 GLY N N 15 102.931 0.3 . 1 . . . . . 333 GLY N . 27338 1 157 . 1 1 59 59 VAL H H 1 8.373 0.020 . 1 . . . . . 334 VAL H . 27338 1 158 . 1 1 59 59 VAL CA C 13 59.849 0.3 . 1 . . . . . 334 VAL CA . 27338 1 159 . 1 1 59 59 VAL N N 15 125.348 0.3 . 1 . . . . . 334 VAL N . 27338 1 160 . 1 1 60 60 ASN H H 1 8.415 0.020 . 1 . . . . . 335 ASN H . 27338 1 161 . 1 1 60 60 ASN CA C 13 51.369 0.3 . 1 . . . . . 335 ASN CA . 27338 1 162 . 1 1 60 60 ASN N N 15 125.911 0.3 . 1 . . . . . 335 ASN N . 27338 1 163 . 1 1 61 61 LEU H H 1 8.914 0.020 . 1 . . . . . 336 LEU H . 27338 1 164 . 1 1 61 61 LEU CA C 13 51.419 0.3 . 1 . . . . . 336 LEU CA . 27338 1 165 . 1 1 61 61 LEU N N 15 127.043 0.3 . 1 . . . . . 336 LEU N . 27338 1 166 . 1 1 62 62 ARG H H 1 8.246 0.020 . 1 . . . . . 337 ARG H . 27338 1 167 . 1 1 62 62 ARG CA C 13 56.050 0.3 . 1 . . . . . 337 ARG CA . 27338 1 168 . 1 1 62 62 ARG N N 15 123.292 0.3 . 1 . . . . . 337 ARG N . 27338 1 169 . 1 1 63 63 ASP H H 1 8.604 0.020 . 1 . . . . . 338 ASP H . 27338 1 170 . 1 1 63 63 ASP CA C 13 50.873 0.3 . 1 . . . . . 338 ASP CA . 27338 1 171 . 1 1 63 63 ASP N N 15 117.925 0.3 . 1 . . . . . 338 ASP N . 27338 1 172 . 1 1 64 64 THR H H 1 7.204 0.020 . 1 . . . . . 339 THR H . 27338 1 173 . 1 1 64 64 THR CA C 13 59.364 0.3 . 1 . . . . . 339 THR CA . 27338 1 174 . 1 1 64 64 THR N N 15 111.693 0.3 . 1 . . . . . 339 THR N . 27338 1 175 . 1 1 65 65 LYS H H 1 8.979 0.020 . 1 . . . . . 340 LYS H . 27338 1 176 . 1 1 65 65 LYS CA C 13 54.098 0.3 . 1 . . . . . 340 LYS CA . 27338 1 177 . 1 1 65 65 LYS N N 15 125.478 0.3 . 1 . . . . . 340 LYS N . 27338 1 178 . 1 1 66 66 HIS H H 1 10.185 0.020 . 1 . . . . . 341 HIS H . 27338 1 179 . 1 1 66 66 HIS CA C 13 60.150 0.3 . 1 . . . . . 341 HIS CA . 27338 1 180 . 1 1 66 66 HIS N N 15 124.556 0.3 . 1 . . . . . 341 HIS N . 27338 1 181 . 1 1 67 67 LYS H H 1 9.379 0.020 . 1 . . . . . 342 LYS H . 27338 1 182 . 1 1 67 67 LYS CA C 13 56.858 0.3 . 1 . . . . . 342 LYS CA . 27338 1 183 . 1 1 67 67 LYS N N 15 115.628 0.3 . 1 . . . . . 342 LYS N . 27338 1 184 . 1 1 68 68 GLU H H 1 6.866 0.020 . 1 . . . . . 343 GLU H . 27338 1 185 . 1 1 68 68 GLU CA C 13 55.983 0.3 . 1 . . . . . 343 GLU CA . 27338 1 186 . 1 1 68 68 GLU N N 15 118.459 0.3 . 1 . . . . . 343 GLU N . 27338 1 187 . 1 1 69 69 ALA H H 1 8.045 0.020 . 1 . . . . . 344 ALA H . 27338 1 188 . 1 1 69 69 ALA CA C 13 52.655 0.3 . 1 . . . . . 344 ALA CA . 27338 1 189 . 1 1 69 69 ALA N N 15 122.263 0.3 . 1 . . . . . 344 ALA N . 27338 1 190 . 1 1 70 70 VAL H H 1 8.069 0.020 . 1 . . . . . 345 VAL H . 27338 1 191 . 1 1 70 70 VAL CA C 13 64.516 0.3 . 1 . . . . . 345 VAL CA . 27338 1 192 . 1 1 70 70 VAL N N 15 117.570 0.3 . 1 . . . . . 345 VAL N . 27338 1 193 . 1 1 71 71 THR H H 1 7.721 0.020 . 1 . . . . . 346 THR H . 27338 1 194 . 1 1 71 71 THR CA C 13 64.317 0.3 . 1 . . . . . 346 THR CA . 27338 1 195 . 1 1 71 71 THR N N 15 117.709 0.3 . 1 . . . . . 346 THR N . 27338 1 196 . 1 1 72 72 ILE H H 1 8.189 0.020 . 1 . . . . . 347 ILE H . 27338 1 197 . 1 1 72 72 ILE CA C 13 63.001 0.3 . 1 . . . . . 347 ILE CA . 27338 1 198 . 1 1 72 72 ILE N N 15 123.304 0.3 . 1 . . . . . 347 ILE N . 27338 1 199 . 1 1 73 73 LEU H H 1 8.661 0.020 . 1 . . . . . 348 LEU H . 27338 1 200 . 1 1 73 73 LEU CA C 13 56.330 0.3 . 1 . . . . . 348 LEU CA . 27338 1 201 . 1 1 73 73 LEU N N 15 120.362 0.3 . 1 . . . . . 348 LEU N . 27338 1 202 . 1 1 74 74 SER H H 1 7.884 0.020 . 1 . . . . . 349 SER H . 27338 1 203 . 1 1 74 74 SER CA C 13 58.152 0.3 . 1 . . . . . 349 SER CA . 27338 1 204 . 1 1 74 74 SER N N 15 113.133 0.3 . 1 . . . . . 349 SER N . 27338 1 205 . 1 1 75 75 GLN H H 1 7.282 0.020 . 1 . . . . . 350 GLN H . 27338 1 206 . 1 1 75 75 GLN CA C 13 53.006 0.3 . 1 . . . . . 350 GLN CA . 27338 1 207 . 1 1 75 75 GLN N N 15 118.510 0.3 . 1 . . . . . 350 GLN N . 27338 1 208 . 1 1 76 76 GLN H H 1 7.016 0.020 . 1 . . . . . 351 GLN H . 27338 1 209 . 1 1 76 76 GLN CA C 13 51.847 0.3 . 1 . . . . . 351 GLN CA . 27338 1 210 . 1 1 76 76 GLN N N 15 116.116 0.3 . 1 . . . . . 351 GLN N . 27338 1 211 . 1 1 77 77 ARG H H 1 8.705 0.020 . 1 . . . . . 352 ARG H . 27338 1 212 . 1 1 77 77 ARG CA C 13 52.163 0.3 . 1 . . . . . 352 ARG CA . 27338 1 213 . 1 1 77 77 ARG N N 15 121.916 0.3 . 1 . . . . . 352 ARG N . 27338 1 214 . 1 1 78 78 GLY H H 1 8.339 0.020 . 1 . . . . . 353 GLY H . 27338 1 215 . 1 1 78 78 GLY CA C 13 43.683 0.3 . 1 . . . . . 353 GLY CA . 27338 1 216 . 1 1 78 78 GLY N N 15 109.938 0.3 . 1 . . . . . 353 GLY N . 27338 1 217 . 1 1 79 79 GLU H H 1 8.174 0.020 . 1 . . . . . 354 GLU H . 27338 1 218 . 1 1 79 79 GLU CA C 13 53.254 0.3 . 1 . . . . . 354 GLU CA . 27338 1 219 . 1 1 79 79 GLU N N 15 126.014 0.3 . 1 . . . . . 354 GLU N . 27338 1 220 . 1 1 80 80 ILE H H 1 9.080 0.020 . 1 . . . . . 355 ILE H . 27338 1 221 . 1 1 80 80 ILE CA C 13 57.909 0.3 . 1 . . . . . 355 ILE CA . 27338 1 222 . 1 1 80 80 ILE N N 15 129.149 0.3 . 1 . . . . . 355 ILE N . 27338 1 223 . 1 1 81 81 GLU H H 1 8.308 0.020 . 1 . . . . . 356 GLU H . 27338 1 224 . 1 1 81 81 GLU CA C 13 52.090 0.3 . 1 . . . . . 356 GLU CA . 27338 1 225 . 1 1 81 81 GLU N N 15 127.239 0.3 . 1 . . . . . 356 GLU N . 27338 1 226 . 1 1 82 82 PHE H H 1 9.713 0.020 . 1 . . . . . 357 PHE H . 27338 1 227 . 1 1 82 82 PHE N N 15 128.073 0.3 . 1 . . . . . 357 PHE N . 27338 1 228 . 1 1 83 83 GLU H H 1 8.407 0.020 . 1 . . . . . 358 GLU H . 27338 1 229 . 1 1 83 83 GLU CA C 13 53.254 0.3 . 1 . . . . . 358 GLU CA . 27338 1 230 . 1 1 83 83 GLU N N 15 123.598 0.3 . 1 . . . . . 358 GLU N . 27338 1 231 . 1 1 84 84 VAL H H 1 8.942 0.020 . 1 . . . . . 359 VAL H . 27338 1 232 . 1 1 84 84 VAL CA C 13 55.388 0.3 . 1 . . . . . 359 VAL CA . 27338 1 233 . 1 1 84 84 VAL N N 15 118.122 0.3 . 1 . . . . . 359 VAL N . 27338 1 234 . 1 1 85 85 VAL H H 1 8.454 0.020 . 1 . . . . . 360 VAL H . 27338 1 235 . 1 1 85 85 VAL CA C 13 57.670 0.3 . 1 . . . . . 360 VAL CA . 27338 1 236 . 1 1 85 85 VAL N N 15 117.414 0.3 . 1 . . . . . 360 VAL N . 27338 1 237 . 1 1 86 86 TYR H H 1 8.694 0.020 . 1 . . . . . 361 TYR H . 27338 1 238 . 1 1 86 86 TYR CA C 13 54.991 0.3 . 1 . . . . . 361 TYR CA . 27338 1 239 . 1 1 86 86 TYR N N 15 129.802 0.3 . 1 . . . . . 361 TYR N . 27338 1 240 . 1 1 87 87 VAL H H 1 7.144 0.020 . 1 . . . . . 362 VAL H . 27338 1 241 . 1 1 87 87 VAL CA C 13 61.986 0.3 . 1 . . . . . 362 VAL CA . 27338 1 242 . 1 1 87 87 VAL N N 15 130.408 0.3 . 1 . . . . . 362 VAL N . 27338 1 stop_ save_