data_25393 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25393 _Entry.Title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments for IST1 residues 303-366 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2014-12-15 _Entry.Accession_date 2014-12-15 _Entry.Last_release_date 2015-05-26 _Entry.Original_release_date 2015-05-26 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.97 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Dawn Wenzel . M. . . 25393 2 Jack Skalicky . J. . . 25393 3 Wesley Sundquist . I. . . 25393 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25393 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 184 25393 '15N chemical shifts' 56 25393 '1H chemical shifts' 56 25393 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 . . 2016-02-18 2014-12-15 update BMRB 'update entry citation' 25393 1 . . 2015-05-26 2014-12-15 original author 'original release' 25393 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25393 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 26011858 _Citation.Full_citation . _Citation.Title ; ULK3 regulates cytokinetic abscission by phosphorylating ESCRT-III proteins ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Elife _Citation.Journal_name_full . _Citation.Journal_volume 4 _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first e06547 _Citation.Page_last e06547 _Citation.Year 2015 _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 Anna Caballe . . . . 25393 1 2 Dawn Wenzel . M. . . 25393 1 3 Monica Agromayor . . . . 25393 1 4 Steven Alam . L. . . 25393 1 5 Jack Skalicky . J. . . 25393 1 6 Magdalena Kloc . . . . 25393 1 7 Jeremy Carlton . G. . . 25393 1 8 Leticia Labrador . . . . 25393 1 9 Wesley Sundquist . I. . . 25393 1 10 Juan Martin-Serrano . . . . 25393 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25393 _Assembly.ID 1 _Assembly.Name 'IST1 peptide' _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 'IST1 peptide' 1 $IST1 A . yes native no no . . . 25393 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_IST1 _Entity.Sf_category entity _Entity.Sf_framecode IST1 _Entity.Entry_ID 25393 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name IST1 _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 ; GHMGPKPEASAKLPSRPADN YDNFVLPELPSVPDTLPTAS AGASTSASEDIDFDDLSRRF EELKKKT ; _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 67 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . 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 1 GLY . 25393 1 2 2 HIS . 25393 1 3 3 MET . 25393 1 4 303 GLY . 25393 1 5 304 PRO . 25393 1 6 305 LYS . 25393 1 7 306 PRO . 25393 1 8 307 GLU . 25393 1 9 308 ALA . 25393 1 10 309 SER . 25393 1 11 310 ALA . 25393 1 12 311 LYS . 25393 1 13 312 LEU . 25393 1 14 313 PRO . 25393 1 15 314 SER . 25393 1 16 315 ARG . 25393 1 17 316 PRO . 25393 1 18 317 ALA . 25393 1 19 318 ASP . 25393 1 20 319 ASN . 25393 1 21 320 TYR . 25393 1 22 321 ASP . 25393 1 23 322 ASN . 25393 1 24 323 PHE . 25393 1 25 324 VAL . 25393 1 26 325 LEU . 25393 1 27 326 PRO . 25393 1 28 327 GLU . 25393 1 29 328 LEU . 25393 1 30 329 PRO . 25393 1 31 330 SER . 25393 1 32 331 VAL . 25393 1 33 332 PRO . 25393 1 34 333 ASP . 25393 1 35 334 THR . 25393 1 36 335 LEU . 25393 1 37 336 PRO . 25393 1 38 337 THR . 25393 1 39 338 ALA . 25393 1 40 339 SER . 25393 1 41 340 ALA . 25393 1 42 341 GLY . 25393 1 43 342 ALA . 25393 1 44 343 SER . 25393 1 45 344 THR . 25393 1 46 345 SER . 25393 1 47 346 ALA . 25393 1 48 347 SER . 25393 1 49 348 GLU . 25393 1 50 349 ASP . 25393 1 51 350 ILE . 25393 1 52 351 ASP . 25393 1 53 352 PHE . 25393 1 54 353 ASP . 25393 1 55 354 ASP . 25393 1 56 355 LEU . 25393 1 57 356 SER . 25393 1 58 357 ARG . 25393 1 59 358 ARG . 25393 1 60 359 PHE . 25393 1 61 360 GLU . 25393 1 62 361 GLU . 25393 1 63 362 LEU . 25393 1 64 363 LYS . 25393 1 65 364 LYS . 25393 1 66 365 LYS . 25393 1 67 366 THR . 25393 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 25393 1 . HIS 2 2 25393 1 . MET 3 3 25393 1 . GLY 4 4 25393 1 . PRO 5 5 25393 1 . LYS 6 6 25393 1 . PRO 7 7 25393 1 . GLU 8 8 25393 1 . ALA 9 9 25393 1 . SER 10 10 25393 1 . ALA 11 11 25393 1 . LYS 12 12 25393 1 . LEU 13 13 25393 1 . PRO 14 14 25393 1 . SER 15 15 25393 1 . ARG 16 16 25393 1 . PRO 17 17 25393 1 . ALA 18 18 25393 1 . ASP 19 19 25393 1 . ASN 20 20 25393 1 . TYR 21 21 25393 1 . ASP 22 22 25393 1 . ASN 23 23 25393 1 . PHE 24 24 25393 1 . VAL 25 25 25393 1 . LEU 26 26 25393 1 . PRO 27 27 25393 1 . GLU 28 28 25393 1 . LEU 29 29 25393 1 . PRO 30 30 25393 1 . SER 31 31 25393 1 . VAL 32 32 25393 1 . PRO 33 33 25393 1 . ASP 34 34 25393 1 . THR 35 35 25393 1 . LEU 36 36 25393 1 . PRO 37 37 25393 1 . THR 38 38 25393 1 . ALA 39 39 25393 1 . SER 40 40 25393 1 . ALA 41 41 25393 1 . GLY 42 42 25393 1 . ALA 43 43 25393 1 . SER 44 44 25393 1 . THR 45 45 25393 1 . SER 46 46 25393 1 . ALA 47 47 25393 1 . SER 48 48 25393 1 . GLU 49 49 25393 1 . ASP 50 50 25393 1 . ILE 51 51 25393 1 . ASP 52 52 25393 1 . PHE 53 53 25393 1 . ASP 54 54 25393 1 . ASP 55 55 25393 1 . LEU 56 56 25393 1 . SER 57 57 25393 1 . ARG 58 58 25393 1 . ARG 59 59 25393 1 . PHE 60 60 25393 1 . GLU 61 61 25393 1 . GLU 62 62 25393 1 . LEU 63 63 25393 1 . LYS 64 64 25393 1 . LYS 65 65 25393 1 . LYS 66 66 25393 1 . THR 67 67 25393 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 25393 _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 $IST1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 25393 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 25393 _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 $IST1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pGEX . . . 25393 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 25393 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '20 mM sodium phosphate, pH 6.2, 25 mM NaCl, 0.1 mM EDTA, 0.5 mM DTT, 0.1 mM sodium azide' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 IST1 '[U-13C; U-15N]' . . 1 $IST1 . . 0.4 . . mM . . . . 25393 1 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 25393 1 3 NaCl 'natural abundance' . . . . . . 25 . . mM . . . . 25393 1 4 EDTA 'natural abundance' . . . . . . 0.1 . . mM . . . . 25393 1 5 DTT 'natural abundance' . . . . . . 0.5 . . mM . . . . 25393 1 6 'sodium azide' 'natural abundance' . . . . . . 0.1 . . mM . . . . 25393 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 25393 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.025 . M 25393 1 pH 6.2 . pH 25393 1 pressure 1 . atm 25393 1 temperature 273 . K 25393 1 stop_ save_ ############################ # Computer software used # ############################ save_VNMRJ _Software.Sf_category software _Software.Sf_framecode VNMRJ _Software.Entry_ID 25393 _Software.ID 1 _Software.Name VNMRJ _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Varian . . 25393 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 25393 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 25393 _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 25393 _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 . . . 25393 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 25393 _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 . . . . . . . . . . . . . . . . 25393 1 2 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25393 1 3 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25393 1 4 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25393 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 25393 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . . . . . 25393 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 25393 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 25393 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 25393 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 25393 1 2 '3D HNCACB' . . . 25393 1 3 '3D CBCA(CO)NH' . . . 25393 1 4 '3D HN(CO)CA' . . . 25393 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 3 3 MET C C 13 175.936 0.000 . 1 . . . . 3 M C . 25393 1 2 . 1 1 3 3 MET CA C 13 55.006 0.000 . 1 . . . . 3 M CA . 25393 1 3 . 1 1 3 3 MET CB C 13 32.755 0.000 . 1 . . . . 3 M CB . 25393 1 4 . 1 1 4 4 GLY H H 1 8.093 0.001 . 1 . . . . 303 G H . 25393 1 5 . 1 1 4 4 GLY CA C 13 44.360 0.000 . 1 . . . . 303 G CA . 25393 1 6 . 1 1 4 4 GLY N N 15 110.448 0.006 . 1 . . . . 303 G N . 25393 1 7 . 1 1 5 5 PRO C C 13 176.809 0.000 . 1 . . . . 304 P C . 25393 1 8 . 1 1 5 5 PRO CA C 13 62.760 0.000 . 1 . . . . 304 P CA . 25393 1 9 . 1 1 5 5 PRO CB C 13 32.018 0.000 . 1 . . . . 304 P CB . 25393 1 10 . 1 1 6 6 LYS H H 1 8.315 0.001 . 1 . . . . 305 K H . 25393 1 11 . 1 1 6 6 LYS CA C 13 54.141 0.000 . 1 . . . . 305 K CA . 25393 1 12 . 1 1 6 6 LYS CB C 13 32.325 0.000 . 1 . . . . 305 K CB . 25393 1 13 . 1 1 6 6 LYS N N 15 122.852 0.002 . 1 . . . . 305 K N . 25393 1 14 . 1 1 7 7 PRO C C 13 176.948 0.002 . 1 . . . . 306 P C . 25393 1 15 . 1 1 7 7 PRO CA C 13 63.124 0.013 . 1 . . . . 306 P CA . 25393 1 16 . 1 1 7 7 PRO CB C 13 31.822 0.011 . 1 . . . . 306 P CB . 25393 1 17 . 1 1 8 8 GLU H H 1 8.472 0.002 . 1 . . . . 307 E H . 25393 1 18 . 1 1 8 8 GLU C C 13 176.403 0.000 . 1 . . . . 307 E C . 25393 1 19 . 1 1 8 8 GLU CA C 13 56.500 0.049 . 1 . . . . 307 E CA . 25393 1 20 . 1 1 8 8 GLU CB C 13 30.169 0.093 . 1 . . . . 307 E CB . 25393 1 21 . 1 1 8 8 GLU N N 15 121.270 0.016 . 1 . . . . 307 E N . 25393 1 22 . 1 1 9 9 ALA H H 1 8.247 0.003 . 1 . . . . 308 A H . 25393 1 23 . 1 1 9 9 ALA C C 13 177.749 0.001 . 1 . . . . 308 A C . 25393 1 24 . 1 1 9 9 ALA CA C 13 52.611 0.036 . 1 . . . . 308 A CA . 25393 1 25 . 1 1 9 9 ALA CB C 13 19.056 0.038 . 1 . . . . 308 A CB . 25393 1 26 . 1 1 9 9 ALA N N 15 125.209 0.027 . 1 . . . . 308 A N . 25393 1 27 . 1 1 10 10 SER H H 1 8.081 0.002 . 1 . . . . 309 S H . 25393 1 28 . 1 1 10 10 SER C C 13 174.188 0.002 . 1 . . . . 309 S C . 25393 1 29 . 1 1 10 10 SER CA C 13 58.197 0.033 . 1 . . . . 309 S CA . 25393 1 30 . 1 1 10 10 SER CB C 13 63.590 0.032 . 1 . . . . 309 S CB . 25393 1 31 . 1 1 10 10 SER N N 15 114.597 0.029 . 1 . . . . 309 S N . 25393 1 32 . 1 1 11 11 ALA H H 1 8.079 0.003 . 1 . . . . 310 A H . 25393 1 33 . 1 1 11 11 ALA C C 13 177.292 0.005 . 1 . . . . 310 A C . 25393 1 34 . 1 1 11 11 ALA CA C 13 52.444 0.061 . 1 . . . . 310 A CA . 25393 1 35 . 1 1 11 11 ALA CB C 13 19.193 0.054 . 1 . . . . 310 A CB . 25393 1 36 . 1 1 11 11 ALA N N 15 125.748 0.027 . 1 . . . . 310 A N . 25393 1 37 . 1 1 12 12 LYS H H 1 8.058 0.004 . 1 . . . . 311 K H . 25393 1 38 . 1 1 12 12 LYS C C 13 176.165 0.014 . 1 . . . . 311 K C . 25393 1 39 . 1 1 12 12 LYS CA C 13 55.809 0.026 . 1 . . . . 311 K CA . 25393 1 40 . 1 1 12 12 LYS CB C 13 32.884 0.061 . 1 . . . . 311 K CB . 25393 1 41 . 1 1 12 12 LYS N N 15 120.380 0.017 . 1 . . . . 311 K N . 25393 1 42 . 1 1 13 13 LEU H H 1 8.118 0.002 . 1 . . . . 312 L H . 25393 1 43 . 1 1 13 13 LEU C C 13 175.147 0.000 . 1 . . . . 312 L C . 25393 1 44 . 1 1 13 13 LEU CA C 13 52.878 0.000 . 1 . . . . 312 L CA . 25393 1 45 . 1 1 13 13 LEU CB C 13 41.591 0.000 . 1 . . . . 312 L CB . 25393 1 46 . 1 1 13 13 LEU N N 15 125.028 0.014 . 1 . . . . 312 L N . 25393 1 47 . 1 1 14 14 PRO C C 13 176.735 0.000 . 1 . . . . 313 P C . 25393 1 48 . 1 1 14 14 PRO CA C 13 62.889 0.000 . 1 . . . . 313 P CA . 25393 1 49 . 1 1 14 14 PRO CB C 13 31.927 0.000 . 1 . . . . 313 P CB . 25393 1 50 . 1 1 15 15 SER H H 1 8.226 0.000 . 1 . . . . 314 S H . 25393 1 51 . 1 1 15 15 SER C C 13 173.958 0.000 . 1 . . . . 314 S C . 25393 1 52 . 1 1 15 15 SER CA C 13 58.147 0.041 . 1 . . . . 314 S CA . 25393 1 53 . 1 1 15 15 SER CB C 13 63.820 0.063 . 1 . . . . 314 S CB . 25393 1 54 . 1 1 15 15 SER N N 15 116.065 0.000 . 1 . . . . 314 S N . 25393 1 55 . 1 1 16 16 ARG H H 1 8.178 0.002 . 1 . . . . 315 R H . 25393 1 56 . 1 1 16 16 ARG CA C 13 53.693 0.000 . 1 . . . . 315 R CA . 25393 1 57 . 1 1 16 16 ARG CB C 13 30.342 0.000 . 1 . . . . 315 R CB . 25393 1 58 . 1 1 16 16 ARG N N 15 123.424 0.007 . 1 . . . . 315 R N . 25393 1 59 . 1 1 17 17 PRO C C 13 176.577 0.007 . 1 . . . . 316 P C . 25393 1 60 . 1 1 17 17 PRO CA C 13 63.112 0.030 . 1 . . . . 316 P CA . 25393 1 61 . 1 1 17 17 PRO CB C 13 31.947 0.026 . 1 . . . . 316 P CB . 25393 1 62 . 1 1 18 18 ALA H H 1 8.243 0.002 . 1 . . . . 317 A H . 25393 1 63 . 1 1 18 18 ALA C C 13 177.412 0.003 . 1 . . . . 317 A C . 25393 1 64 . 1 1 18 18 ALA CA C 13 52.455 0.057 . 1 . . . . 317 A CA . 25393 1 65 . 1 1 18 18 ALA CB C 13 19.088 0.061 . 1 . . . . 317 A CB . 25393 1 66 . 1 1 18 18 ALA N N 15 123.405 0.011 . 1 . . . . 317 A N . 25393 1 67 . 1 1 19 19 ASP H H 1 8.035 0.002 . 1 . . . . 318 D H . 25393 1 68 . 1 1 19 19 ASP C C 13 175.609 0.016 . 1 . . . . 318 D C . 25393 1 69 . 1 1 19 19 ASP CA C 13 54.206 0.043 . 1 . . . . 318 D CA . 25393 1 70 . 1 1 19 19 ASP CB C 13 41.065 0.062 . 1 . . . . 318 D CB . 25393 1 71 . 1 1 19 19 ASP N N 15 118.688 0.011 . 1 . . . . 318 D N . 25393 1 72 . 1 1 20 20 ASN H H 1 8.023 0.003 . 1 . . . . 319 N H . 25393 1 73 . 1 1 20 20 ASN C C 13 174.733 0.020 . 1 . . . . 319 N C . 25393 1 74 . 1 1 20 20 ASN CA C 13 53.000 0.114 . 1 . . . . 319 N CA . 25393 1 75 . 1 1 20 20 ASN CB C 13 38.929 0.000 . 1 . . . . 319 N CB . 25393 1 76 . 1 1 20 20 ASN N N 15 117.815 0.010 . 1 . . . . 319 N N . 25393 1 77 . 1 1 21 21 TYR H H 1 8.034 0.002 . 1 . . . . 320 Y H . 25393 1 78 . 1 1 21 21 TYR CA C 13 57.982 0.000 . 1 . . . . 320 Y CA . 25393 1 79 . 1 1 21 21 TYR CB C 13 38.690 0.000 . 1 . . . . 320 Y CB . 25393 1 80 . 1 1 21 21 TYR N N 15 120.496 0.032 . 1 . . . . 320 Y N . 25393 1 81 . 1 1 22 22 ASP H H 1 8.090 0.002 . 1 . . . . 321 D H . 25393 1 82 . 1 1 22 22 ASP C C 13 175.638 0.010 . 1 . . . . 321 D C . 25393 1 83 . 1 1 22 22 ASP CA C 13 54.374 0.074 . 1 . . . . 321 D CA . 25393 1 84 . 1 1 22 22 ASP CB C 13 41.010 0.045 . 1 . . . . 321 D CB . 25393 1 85 . 1 1 22 22 ASP N N 15 121.049 0.023 . 1 . . . . 321 D N . 25393 1 86 . 1 1 23 23 ASN H H 1 8.019 0.002 . 1 . . . . 322 N H . 25393 1 87 . 1 1 23 23 ASN C C 13 174.490 0.000 . 1 . . . . 322 N C . 25393 1 88 . 1 1 23 23 ASN CA C 13 53.108 0.029 . 1 . . . . 322 N CA . 25393 1 89 . 1 1 23 23 ASN CB C 13 38.670 0.075 . 1 . . . . 322 N CB . 25393 1 90 . 1 1 23 23 ASN N N 15 118.024 0.033 . 1 . . . . 322 N N . 25393 1 91 . 1 1 24 24 PHE H H 1 7.949 0.002 . 1 . . . . 323 F H . 25393 1 92 . 1 1 24 24 PHE C C 13 175.061 0.013 . 1 . . . . 323 F C . 25393 1 93 . 1 1 24 24 PHE CA C 13 57.745 0.022 . 1 . . . . 323 F CA . 25393 1 94 . 1 1 24 24 PHE CB C 13 39.306 0.057 . 1 . . . . 323 F CB . 25393 1 95 . 1 1 24 24 PHE N N 15 120.375 0.008 . 1 . . . . 323 F N . 25393 1 96 . 1 1 25 25 VAL H H 1 7.752 0.002 . 1 . . . . 324 V H . 25393 1 97 . 1 1 25 25 VAL C C 13 175.068 0.022 . 1 . . . . 324 V C . 25393 1 98 . 1 1 25 25 VAL CA C 13 61.673 0.010 . 1 . . . . 324 V CA . 25393 1 99 . 1 1 25 25 VAL CB C 13 32.936 0.047 . 1 . . . . 324 V CB . 25393 1 100 . 1 1 25 25 VAL N N 15 122.936 0.008 . 1 . . . . 324 V N . 25393 1 101 . 1 1 26 26 LEU H H 1 8.134 0.002 . 1 . . . . 325 L H . 25393 1 102 . 1 1 26 26 LEU CA C 13 52.821 0.000 . 1 . . . . 325 L CA . 25393 1 103 . 1 1 26 26 LEU CB C 13 41.730 0.000 . 1 . . . . 325 L CB . 25393 1 104 . 1 1 26 26 LEU N N 15 127.778 0.015 . 1 . . . . 325 L N . 25393 1 105 . 1 1 27 27 PRO CA C 13 62.736 0.009 . 1 . . . . 326 P CA . 25393 1 106 . 1 1 27 27 PRO CB C 13 31.943 0.030 . 1 . . . . 326 P CB . 25393 1 107 . 1 1 28 28 GLU H H 1 8.198 0.000 . 1 . . . . 327 E H . 25393 1 108 . 1 1 28 28 GLU C C 13 176.048 0.000 . 1 . . . . 327 E C . 25393 1 109 . 1 1 28 28 GLU CA C 13 56.073 0.021 . 1 . . . . 327 E CA . 25393 1 110 . 1 1 28 28 GLU CB C 13 30.349 0.045 . 1 . . . . 327 E CB . 25393 1 111 . 1 1 28 28 GLU N N 15 120.763 0.000 . 1 . . . . 327 E N . 25393 1 112 . 1 1 29 29 LEU H H 1 8.194 0.002 . 1 . . . . 328 L H . 25393 1 113 . 1 1 29 29 LEU CA C 13 52.718 0.000 . 1 . . . . 328 L CA . 25393 1 114 . 1 1 29 29 LEU CB C 13 41.762 0.000 . 1 . . . . 328 L CB . 25393 1 115 . 1 1 29 29 LEU N N 15 124.998 0.004 . 1 . . . . 328 L N . 25393 1 116 . 1 1 30 30 PRO C C 13 176.693 0.000 . 1 . . . . 329 P C . 25393 1 117 . 1 1 30 30 PRO CA C 13 62.633 0.158 . 1 . . . . 329 P CA . 25393 1 118 . 1 1 30 30 PRO CB C 13 32.006 0.050 . 1 . . . . 329 P CB . 25393 1 119 . 1 1 31 31 SER H H 1 8.248 0.002 . 1 . . . . 330 S H . 25393 1 120 . 1 1 31 31 SER C C 13 174.121 0.000 . 1 . . . . 330 S C . 25393 1 121 . 1 1 31 31 SER CA C 13 57.990 0.024 . 1 . . . . 330 S CA . 25393 1 122 . 1 1 31 31 SER CB C 13 63.743 0.100 . 1 . . . . 330 S CB . 25393 1 123 . 1 1 31 31 SER N N 15 116.406 0.009 . 1 . . . . 330 S N . 25393 1 124 . 1 1 32 32 VAL H H 1 8.069 0.001 . 1 . . . . 331 V H . 25393 1 125 . 1 1 32 32 VAL CA C 13 59.678 0.000 . 1 . . . . 331 V CA . 25393 1 126 . 1 1 32 32 VAL CB C 13 32.659 0.000 . 1 . . . . 331 V CB . 25393 1 127 . 1 1 32 32 VAL N N 15 122.935 0.013 . 1 . . . . 331 V N . 25393 1 128 . 1 1 33 33 PRO C C 13 176.479 0.000 . 1 . . . . 332 P C . 25393 1 129 . 1 1 33 33 PRO CA C 13 63.038 0.002 . 1 . . . . 332 P CA . 25393 1 130 . 1 1 33 33 PRO CB C 13 32.036 0.000 . 1 . . . . 332 P CB . 25393 1 131 . 1 1 34 34 ASP H H 1 8.274 0.002 . 1 . . . . 333 D H . 25393 1 132 . 1 1 34 34 ASP C C 13 176.267 0.024 . 1 . . . . 333 D C . 25393 1 133 . 1 1 34 34 ASP CA C 13 54.447 0.032 . 1 . . . . 333 D CA . 25393 1 134 . 1 1 34 34 ASP CB C 13 40.965 0.035 . 1 . . . . 333 D CB . 25393 1 135 . 1 1 34 34 ASP N N 15 120.382 0.009 . 1 . . . . 333 D N . 25393 1 136 . 1 1 35 35 THR H H 1 7.885 0.002 . 1 . . . . 334 T H . 25393 1 137 . 1 1 35 35 THR C C 13 174.136 0.004 . 1 . . . . 334 T C . 25393 1 138 . 1 1 35 35 THR CA C 13 61.474 0.009 . 1 . . . . 334 T CA . 25393 1 139 . 1 1 35 35 THR CB C 13 69.823 0.012 . 1 . . . . 334 T CB . 25393 1 140 . 1 1 35 35 THR N N 15 113.896 0.005 . 1 . . . . 334 T N . 25393 1 141 . 1 1 36 36 LEU H H 1 8.161 0.004 . 1 . . . . 335 L H . 25393 1 142 . 1 1 36 36 LEU C C 13 175.302 0.000 . 1 . . . . 335 L C . 25393 1 143 . 1 1 36 36 LEU CA C 13 52.996 0.000 . 1 . . . . 335 L CA . 25393 1 144 . 1 1 36 36 LEU CB C 13 41.636 0.000 . 1 . . . . 335 L CB . 25393 1 145 . 1 1 36 36 LEU N N 15 126.159 0.025 . 1 . . . . 335 L N . 25393 1 146 . 1 1 37 37 PRO C C 13 177.031 0.007 . 1 . . . . 336 P C . 25393 1 147 . 1 1 37 37 PRO CA C 13 63.042 0.000 . 1 . . . . 336 P CA . 25393 1 148 . 1 1 37 37 PRO CB C 13 31.928 0.073 . 1 . . . . 336 P CB . 25393 1 149 . 1 1 38 38 THR H H 1 7.993 0.002 . 1 . . . . 337 T H . 25393 1 150 . 1 1 38 38 THR C C 13 174.419 0.000 . 1 . . . . 337 T C . 25393 1 151 . 1 1 38 38 THR CA C 13 61.691 0.051 . 1 . . . . 337 T CA . 25393 1 152 . 1 1 38 38 THR CB C 13 69.670 0.007 . 1 . . . . 337 T CB . 25393 1 153 . 1 1 38 38 THR N N 15 114.046 0.016 . 1 . . . . 337 T N . 25393 1 154 . 1 1 39 39 ALA H H 1 8.191 0.004 . 1 . . . . 338 A H . 25393 1 155 . 1 1 39 39 ALA C C 13 177.668 0.004 . 1 . . . . 338 A C . 25393 1 156 . 1 1 39 39 ALA CA C 13 52.535 0.033 . 1 . . . . 338 A CA . 25393 1 157 . 1 1 39 39 ALA CB C 13 19.132 0.000 . 1 . . . . 338 A CB . 25393 1 158 . 1 1 39 39 ALA N N 15 126.362 0.028 . 1 . . . . 338 A N . 25393 1 159 . 1 1 40 40 SER H H 1 8.142 0.002 . 1 . . . . 339 S H . 25393 1 160 . 1 1 40 40 SER C C 13 174.350 0.000 . 1 . . . . 339 S C . 25393 1 161 . 1 1 40 40 SER CA C 13 58.081 0.000 . 1 . . . . 339 S CA . 25393 1 162 . 1 1 40 40 SER CB C 13 63.700 0.023 . 1 . . . . 339 S CB . 25393 1 163 . 1 1 40 40 SER N N 15 115.146 0.005 . 1 . . . . 339 S N . 25393 1 164 . 1 1 41 41 ALA H H 1 8.215 0.004 . 1 . . . . 340 A H . 25393 1 165 . 1 1 41 41 ALA C C 13 178.094 0.004 . 1 . . . . 340 A C . 25393 1 166 . 1 1 41 41 ALA CA C 13 52.628 0.030 . 1 . . . . 340 A CA . 25393 1 167 . 1 1 41 41 ALA CB C 13 19.108 0.073 . 1 . . . . 340 A CB . 25393 1 168 . 1 1 41 41 ALA N N 15 126.134 0.045 . 1 . . . . 340 A N . 25393 1 169 . 1 1 42 42 GLY H H 1 8.195 0.004 . 1 . . . . 341 G H . 25393 1 170 . 1 1 42 42 GLY C C 13 173.750 0.002 . 1 . . . . 341 G C . 25393 1 171 . 1 1 42 42 GLY CA C 13 45.054 0.039 . 1 . . . . 341 G CA . 25393 1 172 . 1 1 42 42 GLY N N 15 108.020 0.011 . 1 . . . . 341 G N . 25393 1 173 . 1 1 43 43 ALA H H 1 7.999 0.003 . 1 . . . . 342 A H . 25393 1 174 . 1 1 43 43 ALA C C 13 177.820 0.002 . 1 . . . . 342 A C . 25393 1 175 . 1 1 43 43 ALA CA C 13 52.354 0.018 . 1 . . . . 342 A CA . 25393 1 176 . 1 1 43 43 ALA CB C 13 19.314 0.069 . 1 . . . . 342 A CB . 25393 1 177 . 1 1 43 43 ALA N N 15 123.588 0.015 . 1 . . . . 342 A N . 25393 1 178 . 1 1 44 44 SER H H 1 8.260 0.002 . 1 . . . . 343 S H . 25393 1 179 . 1 1 44 44 SER C C 13 174.855 0.002 . 1 . . . . 343 S C . 25393 1 180 . 1 1 44 44 SER CA C 13 58.158 0.025 . 1 . . . . 343 S CA . 25393 1 181 . 1 1 44 44 SER CB C 13 63.628 0.040 . 1 . . . . 343 S CB . 25393 1 182 . 1 1 44 44 SER N N 15 115.176 0.016 . 1 . . . . 343 S N . 25393 1 183 . 1 1 45 45 THR H H 1 8.093 0.003 . 1 . . . . 344 T H . 25393 1 184 . 1 1 45 45 THR C C 13 174.514 0.002 . 1 . . . . 344 T C . 25393 1 185 . 1 1 45 45 THR CA C 13 61.569 0.023 . 1 . . . . 344 T CA . 25393 1 186 . 1 1 45 45 THR CB C 13 69.620 0.011 . 1 . . . . 344 T CB . 25393 1 187 . 1 1 45 45 THR N N 15 115.516 0.006 . 1 . . . . 344 T N . 25393 1 188 . 1 1 46 46 SER H H 1 8.197 0.003 . 1 . . . . 345 S H . 25393 1 189 . 1 1 46 46 SER C C 13 174.074 0.009 . 1 . . . . 345 S C . 25393 1 190 . 1 1 46 46 SER CA C 13 58.158 0.023 . 1 . . . . 345 S CA . 25393 1 191 . 1 1 46 46 SER CB C 13 63.775 0.039 . 1 . . . . 345 S CB . 25393 1 192 . 1 1 46 46 SER N N 15 117.995 0.016 . 1 . . . . 345 S N . 25393 1 193 . 1 1 47 47 ALA H H 1 8.259 0.002 . 1 . . . . 346 A H . 25393 1 194 . 1 1 47 47 ALA C C 13 177.644 0.000 . 1 . . . . 346 A C . 25393 1 195 . 1 1 47 47 ALA CA C 13 52.448 0.000 . 1 . . . . 346 A CA . 25393 1 196 . 1 1 47 47 ALA CB C 13 19.184 0.000 . 1 . . . . 346 A CB . 25393 1 197 . 1 1 47 47 ALA N N 15 126.187 0.024 . 1 . . . . 346 A N . 25393 1 198 . 1 1 48 48 SER H H 1 8.136 0.000 . 1 . . . . 347 S H . 25393 1 199 . 1 1 48 48 SER C C 13 174.477 0.000 . 1 . . . . 347 S C . 25393 1 200 . 1 1 48 48 SER CA C 13 58.434 0.032 . 1 . . . . 347 S CA . 25393 1 201 . 1 1 48 48 SER CB C 13 63.645 0.003 . 1 . . . . 347 S CB . 25393 1 202 . 1 1 48 48 SER N N 15 114.954 0.016 . 1 . . . . 347 S N . 25393 1 203 . 1 1 49 49 GLU H H 1 8.279 0.002 . 1 . . . . 348 E H . 25393 1 204 . 1 1 49 49 GLU C C 13 175.940 0.022 . 1 . . . . 348 E C . 25393 1 205 . 1 1 49 49 GLU CA C 13 56.458 0.007 . 1 . . . . 348 E CA . 25393 1 206 . 1 1 49 49 GLU CB C 13 30.219 0.035 . 1 . . . . 348 E CB . 25393 1 207 . 1 1 49 49 GLU N N 15 122.232 0.011 . 1 . . . . 348 E N . 25393 1 208 . 1 1 50 50 ASP H H 1 8.181 0.004 . 1 . . . . 349 D H . 25393 1 209 . 1 1 50 50 ASP C C 13 175.903 0.046 . 1 . . . . 349 D C . 25393 1 210 . 1 1 50 50 ASP CA C 13 54.320 0.104 . 1 . . . . 349 D CA . 25393 1 211 . 1 1 50 50 ASP CB C 13 40.931 0.000 . 1 . . . . 349 D CB . 25393 1 212 . 1 1 50 50 ASP N N 15 121.249 0.023 . 1 . . . . 349 D N . 25393 1 213 . 1 1 51 51 ILE H H 1 7.813 0.002 . 1 . . . . 350 I H . 25393 1 214 . 1 1 51 51 ILE C C 13 175.414 0.003 . 1 . . . . 350 I C . 25393 1 215 . 1 1 51 51 ILE CA C 13 60.976 0.011 . 1 . . . . 350 I CA . 25393 1 216 . 1 1 51 51 ILE CB C 13 39.048 0.017 . 1 . . . . 350 I CB . 25393 1 217 . 1 1 51 51 ILE N N 15 120.562 0.014 . 1 . . . . 350 I N . 25393 1 218 . 1 1 52 52 ASP H H 1 8.192 0.002 . 1 . . . . 351 D H . 25393 1 219 . 1 1 52 52 ASP C C 13 176.048 0.016 . 1 . . . . 351 D C . 25393 1 220 . 1 1 52 52 ASP CA C 13 53.739 0.037 . 1 . . . . 351 D CA . 25393 1 221 . 1 1 52 52 ASP CB C 13 41.056 0.059 . 1 . . . . 351 D CB . 25393 1 222 . 1 1 52 52 ASP N N 15 123.904 0.011 . 1 . . . . 351 D N . 25393 1 223 . 1 1 53 53 PHE H H 1 8.066 0.002 . 1 . . . . 352 F H . 25393 1 224 . 1 1 53 53 PHE C C 13 175.980 0.000 . 1 . . . . 352 F C . 25393 1 225 . 1 1 53 53 PHE CA C 13 58.953 0.036 . 1 . . . . 352 F CA . 25393 1 226 . 1 1 53 53 PHE CB C 13 39.378 0.034 . 1 . . . . 352 F CB . 25393 1 227 . 1 1 53 53 PHE N N 15 121.824 0.005 . 1 . . . . 352 F N . 25393 1 228 . 1 1 54 54 ASP H H 1 8.193 0.005 . 1 . . . . 353 D H . 25393 1 229 . 1 1 54 54 ASP C C 13 176.244 0.004 . 1 . . . . 353 D C . 25393 1 230 . 1 1 54 54 ASP CA C 13 54.456 0.004 . 1 . . . . 353 D CA . 25393 1 231 . 1 1 54 54 ASP CB C 13 40.937 0.030 . 1 . . . . 353 D CB . 25393 1 232 . 1 1 54 54 ASP N N 15 121.247 0.020 . 1 . . . . 353 D N . 25393 1 233 . 1 1 55 55 ASP H H 1 7.898 0.002 . 1 . . . . 354 D H . 25393 1 234 . 1 1 55 55 ASP C C 13 177.285 0.002 . 1 . . . . 354 D C . 25393 1 235 . 1 1 55 55 ASP CA C 13 55.094 0.016 . 1 . . . . 354 D CA . 25393 1 236 . 1 1 55 55 ASP CB C 13 41.166 0.019 . 1 . . . . 354 D CB . 25393 1 237 . 1 1 55 55 ASP N N 15 120.815 0.009 . 1 . . . . 354 D N . 25393 1 238 . 1 1 56 56 LEU H H 1 8.116 0.002 . 1 . . . . 355 L H . 25393 1 239 . 1 1 56 56 LEU C C 13 178.681 0.005 . 1 . . . . 355 L C . 25393 1 240 . 1 1 56 56 LEU CA C 13 56.945 0.035 . 1 . . . . 355 L CA . 25393 1 241 . 1 1 56 56 LEU CB C 13 41.472 0.046 . 1 . . . . 355 L CB . 25393 1 242 . 1 1 56 56 LEU N N 15 121.896 0.018 . 1 . . . . 355 L N . 25393 1 243 . 1 1 57 57 SER H H 1 8.113 0.002 . 1 . . . . 356 S H . 25393 1 244 . 1 1 57 57 SER C C 13 175.675 0.005 . 1 . . . . 356 S C . 25393 1 245 . 1 1 57 57 SER CA C 13 60.356 0.022 . 1 . . . . 356 S CA . 25393 1 246 . 1 1 57 57 SER CB C 13 62.965 0.008 . 1 . . . . 356 S CB . 25393 1 247 . 1 1 57 57 SER N N 15 114.631 0.014 . 1 . . . . 356 S N . 25393 1 248 . 1 1 58 58 ARG H H 1 7.735 0.003 . 1 . . . . 357 R H . 25393 1 249 . 1 1 58 58 ARG C C 13 177.159 0.002 . 1 . . . . 357 R C . 25393 1 250 . 1 1 58 58 ARG CA C 13 57.245 0.003 . 1 . . . . 357 R CA . 25393 1 251 . 1 1 58 58 ARG CB C 13 30.136 0.107 . 1 . . . . 357 R CB . 25393 1 252 . 1 1 58 58 ARG N N 15 121.416 0.008 . 1 . . . . 357 R N . 25393 1 253 . 1 1 59 59 ARG H H 1 7.810 0.002 . 1 . . . . 358 R H . 25393 1 254 . 1 1 59 59 ARG C C 13 177.021 0.015 . 1 . . . . 358 R C . 25393 1 255 . 1 1 59 59 ARG CA C 13 57.264 0.065 . 1 . . . . 358 R CA . 25393 1 256 . 1 1 59 59 ARG CB C 13 30.256 0.045 . 1 . . . . 358 R CB . 25393 1 257 . 1 1 59 59 ARG N N 15 119.823 0.009 . 1 . . . . 358 R N . 25393 1 258 . 1 1 60 60 PHE H H 1 7.991 0.002 . 1 . . . . 359 F H . 25393 1 259 . 1 1 60 60 PHE C C 13 176.638 0.003 . 1 . . . . 359 F C . 25393 1 260 . 1 1 60 60 PHE CA C 13 58.786 0.031 . 1 . . . . 359 F CA . 25393 1 261 . 1 1 60 60 PHE CB C 13 38.917 0.041 . 1 . . . . 359 F CB . 25393 1 262 . 1 1 60 60 PHE N N 15 119.678 0.017 . 1 . . . . 359 F N . 25393 1 263 . 1 1 61 61 GLU H H 1 8.042 0.002 . 1 . . . . 360 E H . 25393 1 264 . 1 1 61 61 GLU C C 13 177.289 0.003 . 1 . . . . 360 E C . 25393 1 265 . 1 1 61 61 GLU CA C 13 57.441 0.036 . 1 . . . . 360 E CA . 25393 1 266 . 1 1 61 61 GLU CB C 13 29.916 0.044 . 1 . . . . 360 E CB . 25393 1 267 . 1 1 61 61 GLU N N 15 120.694 0.044 . 1 . . . . 360 E N . 25393 1 268 . 1 1 62 62 GLU H H 1 8.108 0.002 . 1 . . . . 361 E H . 25393 1 269 . 1 1 62 62 GLU C C 13 177.251 0.000 . 1 . . . . 361 E C . 25393 1 270 . 1 1 62 62 GLU CA C 13 57.196 0.000 . 1 . . . . 361 E CA . 25393 1 271 . 1 1 62 62 GLU CB C 13 29.837 0.051 . 1 . . . . 361 E CB . 25393 1 272 . 1 1 62 62 GLU N N 15 120.378 0.007 . 1 . . . . 361 E N . 25393 1 273 . 1 1 63 63 LEU H H 1 7.863 0.002 . 1 . . . . 362 L H . 25393 1 274 . 1 1 63 63 LEU C C 13 177.735 0.003 . 1 . . . . 362 L C . 25393 1 275 . 1 1 63 63 LEU CA C 13 55.676 0.017 . 1 . . . . 362 L CA . 25393 1 276 . 1 1 63 63 LEU CB C 13 42.015 0.000 . 1 . . . . 362 L CB . 25393 1 277 . 1 1 63 63 LEU N N 15 121.300 0.010 . 1 . . . . 362 L N . 25393 1 278 . 1 1 64 64 LYS H H 1 7.797 0.002 . 1 . . . . 363 K H . 25393 1 279 . 1 1 64 64 LYS C C 13 176.538 0.001 . 1 . . . . 363 K C . 25393 1 280 . 1 1 64 64 LYS CA C 13 56.424 0.094 . 1 . . . . 363 K CA . 25393 1 281 . 1 1 64 64 LYS CB C 13 32.617 0.036 . 1 . . . . 363 K CB . 25393 1 282 . 1 1 64 64 LYS N N 15 120.549 0.014 . 1 . . . . 363 K N . 25393 1 283 . 1 1 65 65 LYS H H 1 7.880 0.003 . 1 . . . . 364 K H . 25393 1 284 . 1 1 65 65 LYS C C 13 176.289 0.000 . 1 . . . . 364 K C . 25393 1 285 . 1 1 65 65 LYS CA C 13 56.249 0.000 . 1 . . . . 364 K CA . 25393 1 286 . 1 1 65 65 LYS CB C 13 33.211 0.000 . 1 . . . . 364 K CB . 25393 1 287 . 1 1 65 65 LYS N N 15 121.465 0.018 . 1 . . . . 364 K N . 25393 1 288 . 1 1 66 66 LYS H H 1 8.136 0.000 . 1 . . . . 365 K H . 25393 1 289 . 1 1 66 66 LYS C C 13 175.837 0.000 . 1 . . . . 365 K C . 25393 1 290 . 1 1 66 66 LYS CA C 13 56.293 0.035 . 1 . . . . 365 K CA . 25393 1 291 . 1 1 66 66 LYS CB C 13 32.937 0.049 . 1 . . . . 365 K CB . 25393 1 292 . 1 1 66 66 LYS N N 15 123.142 0.005 . 1 . . . . 365 K N . 25393 1 293 . 1 1 67 67 THR H H 1 7.646 0.001 . 1 . . . . 366 T H . 25393 1 294 . 1 1 67 67 THR CA C 13 63.062 0.000 . 1 . . . . 366 T CA . 25393 1 295 . 1 1 67 67 THR CB C 13 70.534 0.000 . 1 . . . . 366 T CB . 25393 1 296 . 1 1 67 67 THR N N 15 120.734 0.008 . 1 . . . . 366 T N . 25393 1 stop_ save_