data_53509 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 53509 _Entry.Title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments for CITED2 CTAD ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2026-01-15 _Entry.Accession_date 2026-01-15 _Entry.Last_release_date 2026-01-16 _Entry.Original_release_date 2026-01-16 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 'To Uyen' Do . . . 0009-0000-2822-3538 53509 2 Emma Kraft . J. . 0000-0003-2983-1417 53509 3 Garrett Chappell . F. . 0000-0002-0078-1498 53509 4 Stuart Parnham . . . 0000-0002-8205-5827 53509 5 Rebecca Berlow . B. . 0000-0003-1934-0139 53509 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 53509 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 168 53509 '15N chemical shifts' 54 53509 '1H chemical shifts' 54 53509 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 . . 2026-07-14 . original BMRB . 53509 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 53509 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 42332380 _Citation.DOI 10.1002/pro.70693 _Citation.Full_citation . _Citation.Title ; Sequence-encoded differences in the conformational ensembles of CITED transcriptional activation domains impact coactivator binding ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Protein Sci.' _Citation.Journal_name_full 'Protein science : a publication of the Protein Society' _Citation.Journal_volume 35 _Citation.Journal_issue 7 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1469-896X _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 e70693 _Citation.Page_last e70693 _Citation.Year 2026 _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 'To Uyen' Do . . . . 53509 1 2 Emma Kraft . J. . . 53509 1 3 Garrett Chappell . . . . 53509 1 4 Stuart Parnham . . . . 53509 1 5 Rebecca Berlow . B. . . 53509 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 53509 _Assembly.ID 1 _Assembly.Name 'CITED2 C-terminal transactivation domain' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _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 'CITED2 CTAD' 1 $entity_1 . . yes native no no . . . 53509 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 53509 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _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 ; GSHMSNVIDTDFIDEEVLMS LVIEMGLDRIKELPELWLGQ NEFDFMTDFVCKQQPSRVSC ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq ; The last 55 amino acids of the sequence above correspond to residues 216-270 of human CITED2. The first five residues of the sequence above (GSHMS) are a nonnative cloning artifact. ; _Entity.Polymer_author_seq_details 'Residues 1-5 represent a nonnative cloning artifact.' _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 60 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _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 1 211 GLY . 53509 1 2 212 SER . 53509 1 3 213 HIS . 53509 1 4 214 MET . 53509 1 5 215 SER . 53509 1 6 216 ASN . 53509 1 7 217 VAL . 53509 1 8 218 ILE . 53509 1 9 219 ASP . 53509 1 10 220 THR . 53509 1 11 221 ASP . 53509 1 12 222 PHE . 53509 1 13 223 ILE . 53509 1 14 224 ASP . 53509 1 15 225 GLU . 53509 1 16 226 GLU . 53509 1 17 227 VAL . 53509 1 18 228 LEU . 53509 1 19 229 MET . 53509 1 20 230 SER . 53509 1 21 231 LEU . 53509 1 22 232 VAL . 53509 1 23 233 ILE . 53509 1 24 234 GLU . 53509 1 25 235 MET . 53509 1 26 236 GLY . 53509 1 27 237 LEU . 53509 1 28 238 ASP . 53509 1 29 239 ARG . 53509 1 30 240 ILE . 53509 1 31 241 LYS . 53509 1 32 242 GLU . 53509 1 33 243 LEU . 53509 1 34 244 PRO . 53509 1 35 245 GLU . 53509 1 36 246 LEU . 53509 1 37 247 TRP . 53509 1 38 248 LEU . 53509 1 39 249 GLY . 53509 1 40 250 GLN . 53509 1 41 251 ASN . 53509 1 42 252 GLU . 53509 1 43 253 PHE . 53509 1 44 254 ASP . 53509 1 45 255 PHE . 53509 1 46 256 MET . 53509 1 47 257 THR . 53509 1 48 258 ASP . 53509 1 49 259 PHE . 53509 1 50 260 VAL . 53509 1 51 261 CYS . 53509 1 52 262 LYS . 53509 1 53 263 GLN . 53509 1 54 264 GLN . 53509 1 55 265 PRO . 53509 1 56 266 SER . 53509 1 57 267 ARG . 53509 1 58 268 VAL . 53509 1 59 269 SER . 53509 1 60 270 CYS . 53509 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 53509 1 . SER 2 2 53509 1 . HIS 3 3 53509 1 . MET 4 4 53509 1 . SER 5 5 53509 1 . ASN 6 6 53509 1 . VAL 7 7 53509 1 . ILE 8 8 53509 1 . ASP 9 9 53509 1 . THR 10 10 53509 1 . ASP 11 11 53509 1 . PHE 12 12 53509 1 . ILE 13 13 53509 1 . ASP 14 14 53509 1 . GLU 15 15 53509 1 . GLU 16 16 53509 1 . VAL 17 17 53509 1 . LEU 18 18 53509 1 . MET 19 19 53509 1 . SER 20 20 53509 1 . LEU 21 21 53509 1 . VAL 22 22 53509 1 . ILE 23 23 53509 1 . GLU 24 24 53509 1 . MET 25 25 53509 1 . GLY 26 26 53509 1 . LEU 27 27 53509 1 . ASP 28 28 53509 1 . ARG 29 29 53509 1 . ILE 30 30 53509 1 . LYS 31 31 53509 1 . GLU 32 32 53509 1 . LEU 33 33 53509 1 . PRO 34 34 53509 1 . GLU 35 35 53509 1 . LEU 36 36 53509 1 . TRP 37 37 53509 1 . LEU 38 38 53509 1 . GLY 39 39 53509 1 . GLN 40 40 53509 1 . ASN 41 41 53509 1 . GLU 42 42 53509 1 . PHE 43 43 53509 1 . ASP 44 44 53509 1 . PHE 45 45 53509 1 . MET 46 46 53509 1 . THR 47 47 53509 1 . ASP 48 48 53509 1 . PHE 49 49 53509 1 . VAL 50 50 53509 1 . CYS 51 51 53509 1 . LYS 52 52 53509 1 . GLN 53 53 53509 1 . GLN 54 54 53509 1 . PRO 55 55 53509 1 . SER 56 56 53509 1 . ARG 57 57 53509 1 . VAL 58 58 53509 1 . SER 59 59 53509 1 . CYS 60 60 53509 1 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 53509 _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 $entity_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 53509 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 53509 _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 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21 . . plasmid . . pET22b . . . 53509 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 53509 _Sample.ID 1 _Sample.Name '13C 15N CITED2 C-terminal transactivation domain' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '99% H2O/1% 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 'CITED2 C-terminal activation domain' '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 100 . . uM . . . . 53509 1 2 D2O '[U-100% 2H]' . . . . . . 1 . . % . . . . 53509 1 3 TRIS 'natural abundance' . . . . . . 20 . . mM . . . . 53509 1 4 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 53509 1 5 DTT 'natural abundance' . . . . . . 2 . . mM . . . . 53509 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 53509 _Sample_condition_list.ID 1 _Sample_condition_list.Name condition_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 53509 1 pH 6.8 . pH 53509 1 pressure 1 . atm 53509 1 temperature 298 . K 53509 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 53509 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 53509 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 53509 _Software.ID 2 _Software.Type . _Software.Name SMILE _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 53509 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 53509 _Software.ID 3 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 53509 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 53509 _Software.ID 4 _Software.Type . _Software.Name NMRbox _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 53509 4 processing . 53509 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 53509 _Software.ID 5 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 53509 5 'data analysis' . 53509 5 'peak picking' . 53509 5 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 53509 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name '850 MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III HD' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 850 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 53509 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53509 1 2 '3D HNCO' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53509 1 3 '3D HNCACB' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53509 1 4 '3D HN(CO)CACB' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53509 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 53509 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'CITED2 C-terminal transactivation domain' _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 external indirect 0.251449530 . . . . . 53509 1 H 1 DSS 'methyl protons' . . . . ppm 0 external direct 1 . . . . . 53509 1 N 15 DSS 'methyl protons' . . . . ppm 0 external indirect 0.101329118 . . . . . 53509 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 53509 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'CITED2 CTAD Assigned Chemical Shifts' _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 $chem_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 2 '3D HNCO' . . . 53509 1 3 '3D HNCACB' . . . 53509 1 4 '3D HN(CO)CACB' . . . 53509 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 5 $software_5 . . 53509 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 3 3 HIS C C 13 174.873 0.00 . 1 . . . . . 213 HIS CO . 53509 1 2 . 1 . 1 3 3 HIS CA C 13 56.097 0.00 . 1 . . . . . 213 HIS CA . 53509 1 3 . 1 . 1 3 3 HIS CB C 13 29.934 0.01 . 1 . . . . . 213 HIS CB . 53509 1 4 . 1 . 1 4 4 MET H H 1 8.335 0.00 . 1 . . . . . 214 MET H . 53509 1 5 . 1 . 1 4 4 MET C C 13 175.975 0.00 . 1 . . . . . 214 MET CO . 53509 1 6 . 1 . 1 4 4 MET CA C 13 55.608 0.06 . 1 . . . . . 214 MET CA . 53509 1 7 . 1 . 1 4 4 MET CB C 13 32.794 0.06 . 1 . . . . . 214 MET CB . 53509 1 8 . 1 . 1 4 4 MET N N 15 121.586 0.02 . 1 . . . . . 214 MET N . 53509 1 9 . 1 . 1 5 5 SER H H 1 8.270 0.00 . 1 . . . . . 215 SER H . 53509 1 10 . 1 . 1 5 5 SER C C 13 174.042 0.00 . 1 . . . . . 215 SER CO . 53509 1 11 . 1 . 1 5 5 SER CA C 13 58.521 0.03 . 1 . . . . . 215 SER CA . 53509 1 12 . 1 . 1 5 5 SER CB C 13 63.758 0.04 . 1 . . . . . 215 SER CB . 53509 1 13 . 1 . 1 5 5 SER N N 15 116.511 0.01 . 1 . . . . . 215 SER N . 53509 1 14 . 1 . 1 6 6 ASN H H 1 8.398 0.00 . 1 . . . . . 216 ASN H . 53509 1 15 . 1 . 1 6 6 ASN C C 13 174.790 0.00 . 1 . . . . . 216 ASN CO . 53509 1 16 . 1 . 1 6 6 ASN CA C 13 53.411 0.04 . 1 . . . . . 216 ASN CA . 53509 1 17 . 1 . 1 6 6 ASN CB C 13 38.724 0.04 . 1 . . . . . 216 ASN CB . 53509 1 18 . 1 . 1 6 6 ASN N N 15 120.123 0.03 . 1 . . . . . 216 ASN N . 53509 1 19 . 1 . 1 7 7 VAL H H 1 7.909 0.00 . 1 . . . . . 217 VAL H . 53509 1 20 . 1 . 1 7 7 VAL C C 13 175.789 0.00 . 1 . . . . . 217 VAL CO . 53509 1 21 . 1 . 1 7 7 VAL CA C 13 62.486 0.08 . 1 . . . . . 217 VAL CA . 53509 1 22 . 1 . 1 7 7 VAL CB C 13 32.689 0.02 . 1 . . . . . 217 VAL CB . 53509 1 23 . 1 . 1 7 7 VAL N N 15 119.502 0.02 . 1 . . . . . 217 VAL N . 53509 1 24 . 1 . 1 8 8 ILE H H 1 8.050 0.00 . 1 . . . . . 218 ILE H . 53509 1 25 . 1 . 1 8 8 ILE C C 13 175.617 0.00 . 1 . . . . . 218 ILE CO . 53509 1 26 . 1 . 1 8 8 ILE CA C 13 60.986 0.04 . 1 . . . . . 218 ILE CA . 53509 1 27 . 1 . 1 8 8 ILE CB C 13 38.775 0.01 . 1 . . . . . 218 ILE CB . 53509 1 28 . 1 . 1 8 8 ILE N N 15 123.376 0.01 . 1 . . . . . 218 ILE N . 53509 1 29 . 1 . 1 9 9 ASP H H 1 8.247 0.00 . 1 . . . . . 219 ASP H . 53509 1 30 . 1 . 1 9 9 ASP C C 13 176.319 0.00 . 1 . . . . . 219 ASP CO . 53509 1 31 . 1 . 1 9 9 ASP CA C 13 54.398 0.03 . 1 . . . . . 219 ASP CA . 53509 1 32 . 1 . 1 9 9 ASP CB C 13 41.139 0.02 . 1 . . . . . 219 ASP CB . 53509 1 33 . 1 . 1 9 9 ASP N N 15 124.244 0.00 . 1 . . . . . 219 ASP N . 53509 1 34 . 1 . 1 10 10 THR H H 1 7.935 0.00 . 1 . . . . . 220 THR H . 53509 1 35 . 1 . 1 10 10 THR C C 13 174.223 0.00 . 1 . . . . . 220 THR CO . 53509 1 36 . 1 . 1 10 10 THR CA C 13 62.060 0.05 . 1 . . . . . 220 THR CA . 53509 1 37 . 1 . 1 10 10 THR CB C 13 69.486 0.02 . 1 . . . . . 220 THR CB . 53509 1 38 . 1 . 1 10 10 THR N N 15 113.591 0.01 . 1 . . . . . 220 THR N . 53509 1 39 . 1 . 1 11 11 ASP H H 1 8.233 0.00 . 1 . . . . . 221 ASP H . 53509 1 40 . 1 . 1 11 11 ASP C C 13 175.702 0.00 . 1 . . . . . 221 ASP CO . 53509 1 41 . 1 . 1 11 11 ASP CA C 13 54.744 0.06 . 1 . . . . . 221 ASP CA . 53509 1 42 . 1 . 1 11 11 ASP CB C 13 40.866 0.03 . 1 . . . . . 221 ASP CB . 53509 1 43 . 1 . 1 11 11 ASP N N 15 122.070 0.01 . 1 . . . . . 221 ASP N . 53509 1 44 . 1 . 1 12 12 PHE H H 1 7.892 0.00 . 1 . . . . . 222 PHE H . 53509 1 45 . 1 . 1 12 12 PHE C C 13 174.967 0.00 . 1 . . . . . 222 PHE CO . 53509 1 46 . 1 . 1 12 12 PHE CA C 13 57.759 0.07 . 1 . . . . . 222 PHE CA . 53509 1 47 . 1 . 1 12 12 PHE CB C 13 39.532 0.13 . 1 . . . . . 222 PHE CB . 53509 1 48 . 1 . 1 12 12 PHE N N 15 119.771 0.01 . 1 . . . . . 222 PHE N . 53509 1 49 . 1 . 1 13 13 ILE H H 1 7.817 0.00 . 1 . . . . . 223 ILE H . 53509 1 50 . 1 . 1 13 13 ILE C C 13 174.739 0.00 . 1 . . . . . 223 ILE CO . 53509 1 51 . 1 . 1 13 13 ILE CA C 13 60.739 0.06 . 1 . . . . . 223 ILE CA . 53509 1 52 . 1 . 1 13 13 ILE CB C 13 39.079 0.07 . 1 . . . . . 223 ILE CB . 53509 1 53 . 1 . 1 13 13 ILE N N 15 123.082 0.02 . 1 . . . . . 223 ILE N . 53509 1 54 . 1 . 1 14 14 ASP H H 1 8.037 0.00 . 1 . . . . . 224 ASP H . 53509 1 55 . 1 . 1 14 14 ASP C C 13 176.322 0.00 . 1 . . . . . 224 ASP CO . 53509 1 56 . 1 . 1 14 14 ASP CA C 13 53.975 0.10 . 1 . . . . . 224 ASP CA . 53509 1 57 . 1 . 1 14 14 ASP CB C 13 41.507 0.01 . 1 . . . . . 224 ASP CB . 53509 1 58 . 1 . 1 14 14 ASP N N 15 124.859 0.02 . 1 . . . . . 224 ASP N . 53509 1 59 . 1 . 1 15 15 GLU H H 1 8.501 0.00 . 1 . . . . . 225 GLU H . 53509 1 60 . 1 . 1 15 15 GLU C C 13 177.314 0.00 . 1 . . . . . 225 GLU CO . 53509 1 61 . 1 . 1 15 15 GLU CA C 13 58.562 0.03 . 1 . . . . . 225 GLU CA . 53509 1 62 . 1 . 1 15 15 GLU CB C 13 29.953 0.00 . 1 . . . . . 225 GLU CB . 53509 1 63 . 1 . 1 15 15 GLU N N 15 122.495 0.01 . 1 . . . . . 225 GLU N . 53509 1 64 . 1 . 1 16 16 GLU H H 1 8.353 0.00 . 1 . . . . . 226 GLU H . 53509 1 65 . 1 . 1 16 16 GLU C C 13 178.332 0.00 . 1 . . . . . 226 GLU CO . 53509 1 66 . 1 . 1 16 16 GLU CA C 13 58.433 0.05 . 1 . . . . . 226 GLU CA . 53509 1 67 . 1 . 1 16 16 GLU CB C 13 29.592 0.04 . 1 . . . . . 226 GLU CB . 53509 1 68 . 1 . 1 16 16 GLU N N 15 119.968 0.03 . 1 . . . . . 226 GLU N . 53509 1 69 . 1 . 1 17 17 VAL H H 1 7.799 0.00 . 1 . . . . . 227 VAL H . 53509 1 70 . 1 . 1 17 17 VAL C C 13 177.643 0.00 . 1 . . . . . 227 VAL CO . 53509 1 71 . 1 . 1 17 17 VAL CA C 13 64.547 0.04 . 1 . . . . . 227 VAL CA . 53509 1 72 . 1 . 1 17 17 VAL CB C 13 32.053 0.06 . 1 . . . . . 227 VAL CB . 53509 1 73 . 1 . 1 17 17 VAL N N 15 121.188 0.01 . 1 . . . . . 227 VAL N . 53509 1 74 . 1 . 1 18 18 LEU H H 1 7.972 0.00 . 1 . . . . . 228 LEU H . 53509 1 75 . 1 . 1 18 18 LEU C C 13 178.166 0.00 . 1 . . . . . 228 LEU CO . 53509 1 76 . 1 . 1 18 18 LEU CA C 13 56.925 0.01 . 1 . . . . . 228 LEU CA . 53509 1 77 . 1 . 1 18 18 LEU CB C 13 41.717 0.04 . 1 . . . . . 228 LEU CB . 53509 1 78 . 1 . 1 18 18 LEU N N 15 122.433 0.02 . 1 . . . . . 228 LEU N . 53509 1 79 . 1 . 1 19 19 MET H H 1 8.170 0.00 . 1 . . . . . 229 MET H . 53509 1 80 . 1 . 1 19 19 MET C C 13 177.363 0.00 . 1 . . . . . 229 MET CO . 53509 1 81 . 1 . 1 19 19 MET CA C 13 57.036 0.02 . 1 . . . . . 229 MET CA . 53509 1 82 . 1 . 1 19 19 MET CB C 13 32.191 0.04 . 1 . . . . . 229 MET CB . 53509 1 83 . 1 . 1 19 19 MET N N 15 118.324 0.02 . 1 . . . . . 229 MET N . 53509 1 84 . 1 . 1 20 20 SER H H 1 7.870 0.00 . 1 . . . . . 230 SER H . 53509 1 85 . 1 . 1 20 20 SER C C 13 175.476 0.00 . 1 . . . . . 230 SER CO . 53509 1 86 . 1 . 1 20 20 SER CA C 13 60.304 0.06 . 1 . . . . . 230 SER CA . 53509 1 87 . 1 . 1 20 20 SER CB C 13 63.252 0.04 . 1 . . . . . 230 SER CB . 53509 1 88 . 1 . 1 20 20 SER N N 15 115.041 0.02 . 1 . . . . . 230 SER N . 53509 1 89 . 1 . 1 21 21 LEU H H 1 7.900 0.00 . 1 . . . . . 231 LEU H . 53509 1 90 . 1 . 1 21 21 LEU C C 13 178.012 0.00 . 1 . . . . . 231 LEU CO . 53509 1 91 . 1 . 1 21 21 LEU CA C 13 56.678 0.03 . 1 . . . . . 231 LEU CA . 53509 1 92 . 1 . 1 21 21 LEU CB C 13 42.283 0.05 . 1 . . . . . 231 LEU CB . 53509 1 93 . 1 . 1 21 21 LEU N N 15 123.417 0.02 . 1 . . . . . 231 LEU N . 53509 1 94 . 1 . 1 22 22 VAL H H 1 7.971 0.00 . 1 . . . . . 232 VAL H . 53509 1 95 . 1 . 1 22 22 VAL C C 13 177.418 0.00 . 1 . . . . . 232 VAL CO . 53509 1 96 . 1 . 1 22 22 VAL CA C 13 64.755 0.01 . 1 . . . . . 232 VAL CA . 53509 1 97 . 1 . 1 22 22 VAL CB C 13 32.072 0.17 . 1 . . . . . 232 VAL CB . 53509 1 98 . 1 . 1 22 22 VAL N N 15 120.045 0.02 . 1 . . . . . 232 VAL N . 53509 1 99 . 1 . 1 23 23 ILE H H 1 7.931 0.00 . 1 . . . . . 233 ILE H . 53509 1 100 . 1 . 1 23 23 ILE C C 13 177.439 0.00 . 1 . . . . . 233 ILE CO . 53509 1 101 . 1 . 1 23 23 ILE CA C 13 62.784 0.00 . 1 . . . . . 233 ILE CA . 53509 1 102 . 1 . 1 23 23 ILE CB C 13 38.236 0.00 . 1 . . . . . 233 ILE CB . 53509 1 103 . 1 . 1 23 23 ILE N N 15 122.265 0.04 . 1 . . . . . 233 ILE N . 53509 1 104 . 1 . 1 24 24 GLU H H 1 8.138 0.00 . 1 . . . . . 234 GLU H . 53509 1 105 . 1 . 1 24 24 GLU C C 13 177.356 0.00 . 1 . . . . . 234 GLU CO . 53509 1 106 . 1 . 1 24 24 GLU CA C 13 57.925 0.09 . 1 . . . . . 234 GLU CA . 53509 1 107 . 1 . 1 24 24 GLU CB C 13 30.045 0.04 . 1 . . . . . 234 GLU CB . 53509 1 108 . 1 . 1 24 24 GLU N N 15 122.223 0.03 . 1 . . . . . 234 GLU N . 53509 1 109 . 1 . 1 25 25 MET H H 1 8.281 0.00 . 1 . . . . . 235 MET H . 53509 1 110 . 1 . 1 25 25 MET C C 13 176.949 0.00 . 1 . . . . . 235 MET CO . 53509 1 111 . 1 . 1 25 25 MET CA C 13 56.296 0.07 . 1 . . . . . 235 MET CA . 53509 1 112 . 1 . 1 25 25 MET CB C 13 33.355 0.04 . 1 . . . . . 235 MET CB . 53509 1 113 . 1 . 1 25 25 MET N N 15 118.295 0.04 . 1 . . . . . 235 MET N . 53509 1 114 . 1 . 1 26 26 GLY H H 1 8.091 0.00 . 1 . . . . . 236 GLY H . 53509 1 115 . 1 . 1 26 26 GLY C C 13 174.463 0.00 . 1 . . . . . 236 GLY CO . 53509 1 116 . 1 . 1 26 26 GLY CA C 13 45.435 0.03 . 1 . . . . . 236 GLY CA . 53509 1 117 . 1 . 1 26 26 GLY N N 15 108.762 0.01 . 1 . . . . . 236 GLY N . 53509 1 118 . 1 . 1 27 27 LEU H H 1 8.123 0.00 . 1 . . . . . 237 LEU H . 53509 1 119 . 1 . 1 27 27 LEU C C 13 177.448 0.00 . 1 . . . . . 237 LEU CO . 53509 1 120 . 1 . 1 27 27 LEU CA C 13 56.155 0.04 . 1 . . . . . 237 LEU CA . 53509 1 121 . 1 . 1 27 27 LEU CB C 13 42.152 0.04 . 1 . . . . . 237 LEU CB . 53509 1 122 . 1 . 1 27 27 LEU N N 15 121.125 0.02 . 1 . . . . . 237 LEU N . 53509 1 123 . 1 . 1 28 28 ASP H H 1 8.367 0.00 . 1 . . . . . 238 ASP H . 53509 1 124 . 1 . 1 28 28 ASP C C 13 176.777 0.00 . 1 . . . . . 238 ASP CO . 53509 1 125 . 1 . 1 28 28 ASP CA C 13 55.397 0.15 . 1 . . . . . 238 ASP CA . 53509 1 126 . 1 . 1 28 28 ASP CB C 13 40.486 0.03 . 1 . . . . . 238 ASP CB . 53509 1 127 . 1 . 1 28 28 ASP N N 15 118.383 0.02 . 1 . . . . . 238 ASP N . 53509 1 128 . 1 . 1 29 29 ARG H H 1 7.816 0.00 . 1 . . . . . 239 ARG H . 53509 1 129 . 1 . 1 29 29 ARG C C 13 176.917 0.00 . 1 . . . . . 239 ARG CO . 53509 1 130 . 1 . 1 29 29 ARG CA C 13 56.631 0.08 . 1 . . . . . 239 ARG CA . 53509 1 131 . 1 . 1 29 29 ARG CB C 13 30.544 0.02 . 1 . . . . . 239 ARG CB . 53509 1 132 . 1 . 1 29 29 ARG N N 15 119.282 0.02 . 1 . . . . . 239 ARG N . 53509 1 133 . 1 . 1 30 30 ILE H H 1 7.780 0.00 . 1 . . . . . 240 ILE H . 53509 1 134 . 1 . 1 30 30 ILE C C 13 176.657 0.00 . 1 . . . . . 240 ILE CO . 53509 1 135 . 1 . 1 30 30 ILE CA C 13 62.263 0.03 . 1 . . . . . 240 ILE CA . 53509 1 136 . 1 . 1 30 30 ILE CB C 13 37.943 0.06 . 1 . . . . . 240 ILE CB . 53509 1 137 . 1 . 1 30 30 ILE N N 15 119.996 0.02 . 1 . . . . . 240 ILE N . 53509 1 138 . 1 . 1 31 31 LYS H H 1 8.018 0.00 . 1 . . . . . 241 LYS H . 53509 1 139 . 1 . 1 31 31 LYS CA C 13 57.081 0.00 . 1 . . . . . 241 LYS CA . 53509 1 140 . 1 . 1 31 31 LYS CB C 13 32.670 0.00 . 1 . . . . . 241 LYS CB . 53509 1 141 . 1 . 1 31 31 LYS N N 15 122.141 0.03 . 1 . . . . . 241 LYS N . 53509 1 142 . 1 . 1 32 32 GLU C C 13 175.929 0.00 . 1 . . . . . 242 GLU CO . 53509 1 143 . 1 . 1 32 32 GLU CA C 13 56.236 0.00 . 1 . . . . . 242 GLU CA . 53509 1 144 . 1 . 1 32 32 GLU CB C 13 30.252 0.00 . 1 . . . . . 242 GLU CB . 53509 1 145 . 1 . 1 33 33 LEU H H 1 7.878 0.00 . 1 . . . . . 243 LEU H . 53509 1 146 . 1 . 1 33 33 LEU CA C 13 53.261 0.00 . 1 . . . . . 243 LEU CA . 53509 1 147 . 1 . 1 33 33 LEU CB C 13 41.680 0.00 . 1 . . . . . 243 LEU CB . 53509 1 148 . 1 . 1 33 33 LEU N N 15 123.031 0.01 . 1 . . . . . 243 LEU N . 53509 1 149 . 1 . 1 34 34 PRO C C 13 177.218 0.00 . 1 . . . . . 244 PRO CO . 53509 1 150 . 1 . 1 34 34 PRO CA C 13 63.621 0.11 . 1 . . . . . 244 PRO CA . 53509 1 151 . 1 . 1 34 34 PRO CB C 13 31.823 0.04 . 1 . . . . . 244 PRO CB . 53509 1 152 . 1 . 1 35 35 GLU H H 1 8.510 0.00 . 1 . . . . . 245 GLU H . 53509 1 153 . 1 . 1 35 35 GLU C C 13 176.897 0.00 . 1 . . . . . 245 GLU CO . 53509 1 154 . 1 . 1 35 35 GLU CA C 13 57.426 0.08 . 1 . . . . . 245 GLU CA . 53509 1 155 . 1 . 1 35 35 GLU CB C 13 29.451 0.03 . 1 . . . . . 245 GLU CB . 53509 1 156 . 1 . 1 35 35 GLU N N 15 119.151 0.02 . 1 . . . . . 245 GLU N . 53509 1 157 . 1 . 1 36 36 LEU H H 1 7.930 0.00 . 1 . . . . . 246 LEU H . 53509 1 158 . 1 . 1 36 36 LEU C C 13 176.899 0.00 . 1 . . . . . 246 LEU CO . 53509 1 159 . 1 . 1 36 36 LEU CA C 13 55.658 0.05 . 1 . . . . . 246 LEU CA . 53509 1 160 . 1 . 1 36 36 LEU CB C 13 42.169 0.01 . 1 . . . . . 246 LEU CB . 53509 1 161 . 1 . 1 36 36 LEU N N 15 121.004 0.01 . 1 . . . . . 246 LEU N . 53509 1 162 . 1 . 1 37 37 TRP H H 1 7.813 0.00 . 1 . . . . . 247 TRP H . 53509 1 163 . 1 . 1 37 37 TRP C C 13 176.066 0.00 . 1 . . . . . 247 TRP CO . 53509 1 164 . 1 . 1 37 37 TRP CA C 13 57.008 0.09 . 1 . . . . . 247 TRP CA . 53509 1 165 . 1 . 1 37 37 TRP CB C 13 29.247 0.02 . 1 . . . . . 247 TRP CB . 53509 1 166 . 1 . 1 37 37 TRP N N 15 119.993 0.03 . 1 . . . . . 247 TRP N . 53509 1 167 . 1 . 1 38 38 LEU H H 1 7.809 0.00 . 1 . . . . . 248 LEU H . 53509 1 168 . 1 . 1 38 38 LEU C C 13 177.569 0.00 . 1 . . . . . 248 LEU CO . 53509 1 169 . 1 . 1 38 38 LEU CA C 13 55.493 0.08 . 1 . . . . . 248 LEU CA . 53509 1 170 . 1 . 1 38 38 LEU CB C 13 42.240 0.00 . 1 . . . . . 248 LEU CB . 53509 1 171 . 1 . 1 38 38 LEU N N 15 122.800 0.01 . 1 . . . . . 248 LEU N . 53509 1 172 . 1 . 1 39 39 GLY H H 1 7.815 0.00 . 1 . . . . . 249 GLY H . 53509 1 173 . 1 . 1 39 39 GLY C C 13 174.050 0.00 . 1 . . . . . 249 GLY CO . 53509 1 174 . 1 . 1 39 39 GLY CA C 13 45.282 0.02 . 1 . . . . . 249 GLY CA . 53509 1 175 . 1 . 1 39 39 GLY N N 15 108.675 0.01 . 1 . . . . . 249 GLY N . 53509 1 176 . 1 . 1 40 40 GLN H H 1 8.088 0.00 . 1 . . . . . 250 GLN H . 53509 1 177 . 1 . 1 40 40 GLN C C 13 175.835 0.00 . 1 . . . . . 250 GLN CO . 53509 1 178 . 1 . 1 40 40 GLN CA C 13 56.193 0.02 . 1 . . . . . 250 GLN CA . 53509 1 179 . 1 . 1 40 40 GLN CB C 13 29.364 0.02 . 1 . . . . . 250 GLN CB . 53509 1 180 . 1 . 1 40 40 GLN N N 15 119.486 0.00 . 1 . . . . . 250 GLN N . 53509 1 181 . 1 . 1 41 41 ASN H H 1 8.439 0.00 . 1 . . . . . 251 ASN H . 53509 1 182 . 1 . 1 41 41 ASN C C 13 175.368 0.00 . 1 . . . . . 251 ASN CO . 53509 1 183 . 1 . 1 41 41 ASN CA C 13 53.698 0.05 . 1 . . . . . 251 ASN CA . 53509 1 184 . 1 . 1 41 41 ASN CB C 13 38.954 0.01 . 1 . . . . . 251 ASN CB . 53509 1 185 . 1 . 1 41 41 ASN N N 15 118.831 0.01 . 1 . . . . . 251 ASN N . 53509 1 186 . 1 . 1 42 42 GLU H H 1 8.351 0.00 . 1 . . . . . 252 GLU H . 53509 1 187 . 1 . 1 42 42 GLU C C 13 176.298 0.00 . 1 . . . . . 252 GLU CO . 53509 1 188 . 1 . 1 42 42 GLU CA C 13 57.684 0.10 . 1 . . . . . 252 GLU CA . 53509 1 189 . 1 . 1 42 42 GLU CB C 13 29.776 0.04 . 1 . . . . . 252 GLU CB . 53509 1 190 . 1 . 1 42 42 GLU N N 15 120.700 0.01 . 1 . . . . . 252 GLU N . 53509 1 191 . 1 . 1 43 43 PHE H H 1 8.018 0.00 . 1 . . . . . 253 PHE H . 53509 1 192 . 1 . 1 43 43 PHE C C 13 175.946 0.00 . 1 . . . . . 253 PHE CO . 53509 1 193 . 1 . 1 43 43 PHE CA C 13 58.244 0.03 . 1 . . . . . 253 PHE CA . 53509 1 194 . 1 . 1 43 43 PHE CB C 13 39.399 0.03 . 1 . . . . . 253 PHE CB . 53509 1 195 . 1 . 1 43 43 PHE N N 15 119.496 0.01 . 1 . . . . . 253 PHE N . 53509 1 196 . 1 . 1 44 44 ASP H H 1 8.175 0.00 . 1 . . . . . 254 ASP H . 53509 1 197 . 1 . 1 44 44 ASP C C 13 176.190 0.00 . 1 . . . . . 254 ASP CO . 53509 1 198 . 1 . 1 44 44 ASP CA C 13 55.215 0.21 . 1 . . . . . 254 ASP CA . 53509 1 199 . 1 . 1 44 44 ASP CB C 13 40.944 0.15 . 1 . . . . . 254 ASP CB . 53509 1 200 . 1 . 1 44 44 ASP N N 15 121.743 0.03 . 1 . . . . . 254 ASP N . 53509 1 201 . 1 . 1 45 45 PHE H H 1 7.938 0.00 . 1 . . . . . 255 PHE H . 53509 1 202 . 1 . 1 45 45 PHE C C 13 176.228 0.00 . 1 . . . . . 255 PHE CO . 53509 1 203 . 1 . 1 45 45 PHE CA C 13 58.946 0.17 . 1 . . . . . 255 PHE CA . 53509 1 204 . 1 . 1 45 45 PHE CB C 13 39.209 0.18 . 1 . . . . . 255 PHE CB . 53509 1 205 . 1 . 1 45 45 PHE N N 15 119.543 0.01 . 1 . . . . . 255 PHE N . 53509 1 206 . 1 . 1 46 46 MET H H 1 8.052 0.00 . 1 . . . . . 256 MET H . 53509 1 207 . 1 . 1 46 46 MET C C 13 176.786 0.00 . 1 . . . . . 256 MET CO . 53509 1 208 . 1 . 1 46 46 MET CA C 13 56.325 0.04 . 1 . . . . . 256 MET CA . 53509 1 209 . 1 . 1 46 46 MET CB C 13 32.317 0.07 . 1 . . . . . 256 MET CB . 53509 1 210 . 1 . 1 46 46 MET N N 15 119.755 0.03 . 1 . . . . . 256 MET N . 53509 1 211 . 1 . 1 47 47 THR H H 1 7.895 0.00 . 1 . . . . . 257 THR H . 53509 1 212 . 1 . 1 47 47 THR C C 13 174.744 0.00 . 1 . . . . . 257 THR CO . 53509 1 213 . 1 . 1 47 47 THR CA C 13 63.570 0.05 . 1 . . . . . 257 THR CA . 53509 1 214 . 1 . 1 47 47 THR CB C 13 69.379 0.04 . 1 . . . . . 257 THR CB . 53509 1 215 . 1 . 1 47 47 THR N N 15 114.428 0.02 . 1 . . . . . 257 THR N . 53509 1 216 . 1 . 1 48 48 ASP H H 1 8.056 0.00 . 1 . . . . . 258 ASP H . 53509 1 217 . 1 . 1 48 48 ASP C C 13 176.394 0.00 . 1 . . . . . 258 ASP CO . 53509 1 218 . 1 . 1 48 48 ASP CA C 13 55.085 0.32 . 1 . . . . . 258 ASP CA . 53509 1 219 . 1 . 1 48 48 ASP CB C 13 40.942 0.07 . 1 . . . . . 258 ASP CB . 53509 1 220 . 1 . 1 48 48 ASP N N 15 121.390 0.01 . 1 . . . . . 258 ASP N . 53509 1 221 . 1 . 1 49 49 PHE H H 1 7.896 0.00 . 1 . . . . . 259 PHE H . 53509 1 222 . 1 . 1 49 49 PHE C C 13 176.229 0.00 . 1 . . . . . 259 PHE CO . 53509 1 223 . 1 . 1 49 49 PHE CA C 13 59.036 0.19 . 1 . . . . . 259 PHE CA . 53509 1 224 . 1 . 1 49 49 PHE CB C 13 39.467 0.05 . 1 . . . . . 259 PHE CB . 53509 1 225 . 1 . 1 49 49 PHE N N 15 119.785 0.02 . 1 . . . . . 259 PHE N . 53509 1 226 . 1 . 1 50 50 VAL H H 1 7.864 0.00 . 1 . . . . . 260 VAL H . 53509 1 227 . 1 . 1 50 50 VAL C C 13 176.510 0.00 . 1 . . . . . 260 VAL CO . 53509 1 228 . 1 . 1 50 50 VAL CA C 13 63.583 0.08 . 1 . . . . . 260 VAL CA . 53509 1 229 . 1 . 1 50 50 VAL CB C 13 32.450 0.04 . 1 . . . . . 260 VAL CB . 53509 1 230 . 1 . 1 50 50 VAL N N 15 120.097 0.04 . 1 . . . . . 260 VAL N . 53509 1 231 . 1 . 1 51 51 CYS H H 1 8.130 0.00 . 1 . . . . . 261 CYS H . 53509 1 232 . 1 . 1 51 51 CYS C C 13 174.994 0.00 . 1 . . . . . 261 CYS CO . 53509 1 233 . 1 . 1 51 51 CYS CA C 13 59.543 0.05 . 1 . . . . . 261 CYS CA . 53509 1 234 . 1 . 1 51 51 CYS CB C 13 27.437 0.03 . 1 . . . . . 261 CYS CB . 53509 1 235 . 1 . 1 51 51 CYS N N 15 120.910 0.02 . 1 . . . . . 261 CYS N . 53509 1 236 . 1 . 1 52 52 LYS H H 1 8.059 0.00 . 1 . . . . . 262 LYS H . 53509 1 237 . 1 . 1 52 52 LYS C C 13 176.453 0.00 . 1 . . . . . 262 LYS CO . 53509 1 238 . 1 . 1 52 52 LYS CA C 13 56.771 0.08 . 1 . . . . . 262 LYS CA . 53509 1 239 . 1 . 1 52 52 LYS CB C 13 32.821 0.03 . 1 . . . . . 262 LYS CB . 53509 1 240 . 1 . 1 52 52 LYS N N 15 122.316 0.02 . 1 . . . . . 262 LYS N . 53509 1 241 . 1 . 1 53 53 GLN H H 1 8.021 0.00 . 1 . . . . . 263 GLN H . 53509 1 242 . 1 . 1 53 53 GLN C C 13 175.646 0.00 . 1 . . . . . 263 GLN CO . 53509 1 243 . 1 . 1 53 53 GLN CA C 13 55.698 0.00 . 1 . . . . . 263 GLN CA . 53509 1 244 . 1 . 1 53 53 GLN CB C 13 29.287 0.05 . 1 . . . . . 263 GLN CB . 53509 1 245 . 1 . 1 53 53 GLN N N 15 120.042 0.01 . 1 . . . . . 263 GLN N . 53509 1 246 . 1 . 1 54 54 GLN H H 1 8.219 0.00 . 1 . . . . . 264 GLN H . 53509 1 247 . 1 . 1 54 54 GLN CA C 13 53.916 0.00 . 1 . . . . . 264 GLN CA . 53509 1 248 . 1 . 1 54 54 GLN CB C 13 28.846 0.00 . 1 . . . . . 264 GLN CB . 53509 1 249 . 1 . 1 54 54 GLN N N 15 122.140 0.03 . 1 . . . . . 264 GLN N . 53509 1 250 . 1 . 1 55 55 PRO C C 13 176.851 0.00 . 1 . . . . . 265 PRO CO . 53509 1 251 . 1 . 1 55 55 PRO CA C 13 63.115 0.13 . 1 . . . . . 265 PRO CA . 53509 1 252 . 1 . 1 55 55 PRO CB C 13 32.032 0.01 . 1 . . . . . 265 PRO CB . 53509 1 253 . 1 . 1 56 56 SER H H 1 8.318 0.00 . 1 . . . . . 266 SER H . 53509 1 254 . 1 . 1 56 56 SER C C 13 174.496 0.00 . 1 . . . . . 266 SER CO . 53509 1 255 . 1 . 1 56 56 SER CA C 13 58.435 0.01 . 1 . . . . . 266 SER CA . 53509 1 256 . 1 . 1 56 56 SER CB C 13 63.734 0.04 . 1 . . . . . 266 SER CB . 53509 1 257 . 1 . 1 56 56 SER N N 15 115.848 0.02 . 1 . . . . . 266 SER N . 53509 1 258 . 1 . 1 57 57 ARG H H 1 8.294 0.00 . 1 . . . . . 267 ARG H . 53509 1 259 . 1 . 1 57 57 ARG C C 13 176.042 0.00 . 1 . . . . . 267 ARG CO . 53509 1 260 . 1 . 1 57 57 ARG CA C 13 55.962 0.02 . 1 . . . . . 267 ARG CA . 53509 1 261 . 1 . 1 57 57 ARG CB C 13 30.858 0.02 . 1 . . . . . 267 ARG CB . 53509 1 262 . 1 . 1 57 57 ARG N N 15 123.106 0.02 . 1 . . . . . 267 ARG N . 53509 1 263 . 1 . 1 58 58 VAL H H 1 8.093 0.00 . 1 . . . . . 268 VAL H . 53509 1 264 . 1 . 1 58 58 VAL C C 13 176.037 0.00 . 1 . . . . . 268 VAL CO . 53509 1 265 . 1 . 1 58 58 VAL CA C 13 62.256 0.04 . 1 . . . . . 268 VAL CA . 53509 1 266 . 1 . 1 58 58 VAL CB C 13 32.798 0.02 . 1 . . . . . 268 VAL CB . 53509 1 267 . 1 . 1 58 58 VAL N N 15 121.055 0.02 . 1 . . . . . 268 VAL N . 53509 1 268 . 1 . 1 59 59 SER H H 1 8.351 0.00 . 1 . . . . . 269 SER H . 53509 1 269 . 1 . 1 59 59 SER C C 13 173.430 0.00 . 1 . . . . . 269 SER CO . 53509 1 270 . 1 . 1 59 59 SER CA C 13 58.276 0.06 . 1 . . . . . 269 SER CA . 53509 1 271 . 1 . 1 59 59 SER CB C 13 63.933 0.01 . 1 . . . . . 269 SER CB . 53509 1 272 . 1 . 1 59 59 SER N N 15 119.887 0.04 . 1 . . . . . 269 SER N . 53509 1 273 . 1 . 1 60 60 CYS H H 1 7.963 0.00 . 1 . . . . . 270 CYS H . 53509 1 274 . 1 . 1 60 60 CYS CA C 13 59.458 0.00 . 1 . . . . . 270 CYS CA . 53509 1 275 . 1 . 1 60 60 CYS CB C 13 28.914 0.00 . 1 . . . . . 270 CYS CB . 53509 1 276 . 1 . 1 60 60 CYS N N 15 125.171 0.01 . 1 . . . . . 270 CYS N . 53509 1 stop_ save_