data_52063 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 52063 _Entry.Title ; A conformational switch in the c-MYC transactivation domain ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2023-07-30 _Entry.Accession_date 2023-07-30 _Entry.Last_release_date 2023-07-31 _Entry.Original_release_date 2023-07-31 _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 Dilraj Lama . . . . 52063 2 Thilbault Vosselman . . . . 52063 3 Carla Sahin . . . . 52063 4 Judit Liano-Pons . . . . 52063 5 Carmine Cerrato . . . . 52063 6 Lennart Nilsson . . . . 52063 7 Kaare Teilum . . . . 52063 8 'David P.' Lane . . . . 52063 9 Michael Landreh . . . . 52063 10 Marie Arsenian-Henriksson . . . . 52063 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 52063 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 144 52063 '15N chemical shifts' 50 52063 '1H chemical shifts' 50 52063 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 . . 2024-09-10 . original BMRB . 52063 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 52063 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 38424045 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; A druggable conformational switch in the c-MYC transactivation domain ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nat. Commun.' _Citation.Journal_name_full 'Nature communications' _Citation.Journal_volume 15 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN 2041-1723 _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 1865 _Citation.Page_last 1865 _Citation.Year 2024 _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 Dilraj Lama . . . . 52063 1 2 Thilbault Vosselman . . . . 52063 1 3 Carla Sahin . . . . 52063 1 4 Judit Liano-Pons . . . . 52063 1 5 Carmine Cerrato . . . . 52063 1 6 Lennart Nilsson . . . . 52063 1 7 Kaare Teilum . . . . 52063 1 8 'David P.' Lane . . . . 52063 1 9 Michael Landreh . . . . 52063 1 10 Marie Arsenian-Henriksson . . . . 52063 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 52063 _Assembly.ID 1 _Assembly.Name cMYC _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 cMYC 1 $entity_1 . . yes native no no . . . 52063 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 52063 _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 ; MGHHHHHHMVTELLGGDMVN QSFICDPDDETFIKNIIIQD CMWSGFSAAAKLVSEKLA ; _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 58 _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 1 101 MET . 52063 1 2 102 GLY . 52063 1 3 103 HIS . 52063 1 4 104 HIS . 52063 1 5 105 HIS . 52063 1 6 106 HIS . 52063 1 7 107 HIS . 52063 1 8 108 HIS . 52063 1 9 109 MET . 52063 1 10 110 VAL . 52063 1 11 111 THR . 52063 1 12 112 GLU . 52063 1 13 113 LEU . 52063 1 14 114 LEU . 52063 1 15 115 GLY . 52063 1 16 116 GLY . 52063 1 17 117 ASP . 52063 1 18 118 MET . 52063 1 19 119 VAL . 52063 1 20 120 ASN . 52063 1 21 121 GLN . 52063 1 22 122 SER . 52063 1 23 123 PHE . 52063 1 24 124 ILE . 52063 1 25 125 CYS . 52063 1 26 126 ASP . 52063 1 27 127 PRO . 52063 1 28 128 ASP . 52063 1 29 129 ASP . 52063 1 30 130 GLU . 52063 1 31 131 THR . 52063 1 32 132 PHE . 52063 1 33 133 ILE . 52063 1 34 134 LYS . 52063 1 35 135 ASN . 52063 1 36 136 ILE . 52063 1 37 137 ILE . 52063 1 38 138 ILE . 52063 1 39 139 GLN . 52063 1 40 140 ASP . 52063 1 41 141 CYS . 52063 1 42 142 MET . 52063 1 43 143 TRP . 52063 1 44 144 SER . 52063 1 45 145 GLY . 52063 1 46 146 PHE . 52063 1 47 147 SER . 52063 1 48 148 ALA . 52063 1 49 149 ALA . 52063 1 50 150 ALA . 52063 1 51 151 LYS . 52063 1 52 152 LEU . 52063 1 53 153 VAL . 52063 1 54 154 SER . 52063 1 55 155 GLU . 52063 1 56 156 LYS . 52063 1 57 157 LEU . 52063 1 58 158 ALA . 52063 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 . MET 1 1 52063 1 . GLY 2 2 52063 1 . HIS 3 3 52063 1 . HIS 4 4 52063 1 . HIS 5 5 52063 1 . HIS 6 6 52063 1 . HIS 7 7 52063 1 . HIS 8 8 52063 1 . MET 9 9 52063 1 . VAL 10 10 52063 1 . THR 11 11 52063 1 . GLU 12 12 52063 1 . LEU 13 13 52063 1 . LEU 14 14 52063 1 . GLY 15 15 52063 1 . GLY 16 16 52063 1 . ASP 17 17 52063 1 . MET 18 18 52063 1 . VAL 19 19 52063 1 . ASN 20 20 52063 1 . GLN 21 21 52063 1 . SER 22 22 52063 1 . PHE 23 23 52063 1 . ILE 24 24 52063 1 . CYS 25 25 52063 1 . ASP 26 26 52063 1 . PRO 27 27 52063 1 . ASP 28 28 52063 1 . ASP 29 29 52063 1 . GLU 30 30 52063 1 . THR 31 31 52063 1 . PHE 32 32 52063 1 . ILE 33 33 52063 1 . LYS 34 34 52063 1 . ASN 35 35 52063 1 . ILE 36 36 52063 1 . ILE 37 37 52063 1 . ILE 38 38 52063 1 . GLN 39 39 52063 1 . ASP 40 40 52063 1 . CYS 41 41 52063 1 . MET 42 42 52063 1 . TRP 43 43 52063 1 . SER 44 44 52063 1 . GLY 45 45 52063 1 . PHE 46 46 52063 1 . SER 47 47 52063 1 . ALA 48 48 52063 1 . ALA 49 49 52063 1 . ALA 50 50 52063 1 . LYS 51 51 52063 1 . LEU 52 52 52063 1 . VAL 53 53 52063 1 . SER 54 54 52063 1 . GLU 55 55 52063 1 . LYS 56 56 52063 1 . LEU 57 57 52063 1 . ALA 58 58 52063 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 52063 _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 . . . . . . . . . . . . . 52063 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 52063 _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 . . . plasmid . . pET-26b . . . 52063 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 52063 _Sample.ID 1 _Sample.Name Sample1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _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 cMYC '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 85 . . uM . . . . 52063 1 2 HEPES 'natural abundance' . . . . . . 10 . . mM . . . . 52063 1 3 TCEP 'natural abundance' . . . . . . 2 . . mM . . . . 52063 1 4 D2O 'natural abundance' . . . . . . 5 . . % . . . . 52063 1 5 'sodium azide' 'natural abundance' . . . . . . 0.01 . . % . . . . 52063 1 6 DSS 'natural abundance' . . . . . . 0.25 . . mM . . . . 52063 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 52063 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'Assignment conditions' _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' 10 . mM 52063 1 pH 7.5 . pH 52063 1 pressure 1 . atm 52063 1 temperature 280 . K 52063 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 52063 _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 . 52063 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 52063 _Software.ID 2 _Software.Type . _Software.Name qMDD _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 52063 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 52063 _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 . 52063 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 52063 _Software.ID 4 _Software.Type . _Software.Name CcpNMR _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 52063 4 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 52063 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 750 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE IIIHD' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 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 52063 _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 . . . . . . . . . . . . . . . . . 52063 1 2 '3D HNCO' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52063 1 3 '3D HNCACO' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52063 1 4 '3D HNCA' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52063 1 5 '3D HNCACB' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52063 1 6 '3D HN(CO)CACB' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52063 1 7 '3D HNN' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52063 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 52063 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'Low conc' _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 'methylene protons' . . . . ppm 0 internal indirect 0.251449530 . . . . . 52063 1 H 1 DSS 'methylene protons' . . . . ppm 0 internal direct 1 . . . . . 52063 1 N 15 DSS 'methylene protons' . . . . ppm 0 internal indirect 0.101329118 . . . . . 52063 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 52063 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name ShiftList _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 0.01 _Assigned_chem_shift_list.Chem_shift_13C_err 0.1 _Assigned_chem_shift_list.Chem_shift_15N_err 0.1 _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' . . . 52063 1 2 '3D HNCO' . . . 52063 1 3 '3D HNCACO' . . . 52063 1 4 '3D HNCA' . . . 52063 1 5 '3D HNCACB' . . . 52063 1 6 '3D HN(CO)CACB' . . . 52063 1 7 '3D HNN' . . . 52063 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 1 $software_1 . . 52063 1 2 $software_2 . . 52063 1 3 $software_3 . . 52063 1 4 $software_4 . . 52063 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 9 9 MET H H 1 8.354 0.000 . 1 . . . . . 109 M HN . 52063 1 2 . 1 . 1 9 9 MET C C 13 176.054 0.000 . 1 . . . . . 109 M C . 52063 1 3 . 1 . 1 9 9 MET CA C 13 55.502 0.000 . 1 . . . . . 109 M CA . 52063 1 4 . 1 . 1 9 9 MET CB C 13 32.907 0.000 . 1 . . . . . 109 M CB . 52063 1 5 . 1 . 1 9 9 MET N N 15 122.041 0.000 . 1 . . . . . 109 M N . 52063 1 6 . 1 . 1 10 10 VAL H H 1 8.307 0.000 . 1 . . . . . 110 V HN . 52063 1 7 . 1 . 1 10 10 VAL C C 13 176.431 0.000 . 1 . . . . . 110 V C . 52063 1 8 . 1 . 1 10 10 VAL CA C 13 62.737 0.000 . 1 . . . . . 110 V CA . 52063 1 9 . 1 . 1 10 10 VAL CB C 13 32.751 0.000 . 1 . . . . . 110 V CB . 52063 1 10 . 1 . 1 10 10 VAL N N 15 121.968 0.000 . 1 . . . . . 110 V N . 52063 1 11 . 1 . 1 11 11 THR H H 1 8.262 0.000 . 1 . . . . . 111 T HN . 52063 1 12 . 1 . 1 11 11 THR C C 13 174.579 0.000 . 1 . . . . . 111 T C . 52063 1 13 . 1 . 1 11 11 THR CA C 13 62.212 0.000 . 1 . . . . . 111 T CA . 52063 1 14 . 1 . 1 11 11 THR CB C 13 69.818 0.000 . 1 . . . . . 111 T CB . 52063 1 15 . 1 . 1 11 11 THR N N 15 118.166 0.000 . 1 . . . . . 111 T N . 52063 1 16 . 1 . 1 12 12 GLU H H 1 8.490 0.000 . 1 . . . . . 112 E HN . 52063 1 17 . 1 . 1 12 12 GLU C C 13 176.279 0.000 . 1 . . . . . 112 E C . 52063 1 18 . 1 . 1 12 12 GLU CA C 13 56.718 0.000 . 1 . . . . . 112 E CA . 52063 1 19 . 1 . 1 12 12 GLU CB C 13 30.404 0.000 . 1 . . . . . 112 E CB . 52063 1 20 . 1 . 1 12 12 GLU N N 15 123.640 0.000 . 1 . . . . . 112 E N . 52063 1 21 . 1 . 1 13 13 LEU H H 1 8.351 0.000 . 1 . . . . . 113 L HN . 52063 1 22 . 1 . 1 13 13 LEU C C 13 177.399 0.000 . 1 . . . . . 113 L C . 52063 1 23 . 1 . 1 13 13 LEU CA C 13 55.185 0.000 . 1 . . . . . 113 L CA . 52063 1 24 . 1 . 1 13 13 LEU CB C 13 42.261 0.000 . 1 . . . . . 113 L CB . 52063 1 25 . 1 . 1 13 13 LEU N N 15 123.394 0.000 . 1 . . . . . 113 L N . 52063 1 26 . 1 . 1 14 14 LEU H H 1 8.391 0.000 . 1 . . . . . 114 L HN . 52063 1 27 . 1 . 1 14 14 LEU C C 13 177.962 0.000 . 1 . . . . . 114 L C . 52063 1 28 . 1 . 1 14 14 LEU CA C 13 55.136 0.000 . 1 . . . . . 114 L CA . 52063 1 29 . 1 . 1 14 14 LEU CB C 13 42.293 0.000 . 1 . . . . . 114 L CB . 52063 1 30 . 1 . 1 14 14 LEU N N 15 123.370 0.000 . 1 . . . . . 114 L N . 52063 1 31 . 1 . 1 15 15 GLY H H 1 8.501 0.000 . 1 . . . . . 115 G HN . 52063 1 32 . 1 . 1 15 15 GLY C C 13 174.831 0.000 . 1 . . . . . 115 G C . 52063 1 33 . 1 . 1 15 15 GLY CA C 13 45.400 0.000 . 1 . . . . . 115 G CA . 52063 1 34 . 1 . 1 15 15 GLY N N 15 109.856 0.000 . 1 . . . . . 115 G N . 52063 1 35 . 1 . 1 16 16 GLY H H 1 8.366 0.000 . 1 . . . . . 116 G HN . 52063 1 36 . 1 . 1 16 16 GLY C C 13 174.038 0.000 . 1 . . . . . 116 G C . 52063 1 37 . 1 . 1 16 16 GLY CA C 13 45.355 0.000 . 1 . . . . . 116 G CA . 52063 1 38 . 1 . 1 16 16 GLY N N 15 108.878 0.000 . 1 . . . . . 116 G N . 52063 1 39 . 1 . 1 17 17 ASP H H 1 8.422 0.000 . 1 . . . . . 117 D HN . 52063 1 40 . 1 . 1 17 17 ASP C C 13 176.467 0.000 . 1 . . . . . 117 D C . 52063 1 41 . 1 . 1 17 17 ASP CA C 13 54.456 0.000 . 1 . . . . . 117 D CA . 52063 1 42 . 1 . 1 17 17 ASP CB C 13 41.148 0.000 . 1 . . . . . 117 D CB . 52063 1 43 . 1 . 1 17 17 ASP N N 15 120.122 0.000 . 1 . . . . . 117 D N . 52063 1 44 . 1 . 1 18 18 MET H H 1 8.378 0.000 . 1 . . . . . 118 M HN . 52063 1 45 . 1 . 1 18 18 MET C C 13 176.517 0.000 . 1 . . . . . 118 M C . 52063 1 46 . 1 . 1 18 18 MET CA C 13 55.681 0.000 . 1 . . . . . 118 M CA . 52063 1 47 . 1 . 1 18 18 MET CB C 13 32.600 0.000 . 1 . . . . . 118 M CB . 52063 1 48 . 1 . 1 18 18 MET N N 15 120.268 0.000 . 1 . . . . . 118 M N . 52063 1 49 . 1 . 1 19 19 VAL H H 1 8.181 0.000 . 1 . . . . . 119 V HN . 52063 1 50 . 1 . 1 19 19 VAL C C 13 176.074 0.000 . 1 . . . . . 119 V C . 52063 1 51 . 1 . 1 19 19 VAL CA C 13 62.792 0.000 . 1 . . . . . 119 V CA . 52063 1 52 . 1 . 1 19 19 VAL CB C 13 32.794 0.000 . 1 . . . . . 119 V CB . 52063 1 53 . 1 . 1 19 19 VAL N N 15 121.085 0.000 . 1 . . . . . 119 V N . 52063 1 54 . 1 . 1 20 20 ASN H H 1 8.573 0.000 . 1 . . . . . 120 N HN . 52063 1 55 . 1 . 1 20 20 ASN C C 13 175.280 0.000 . 1 . . . . . 120 N C . 52063 1 56 . 1 . 1 20 20 ASN CA C 13 53.390 0.000 . 1 . . . . . 120 N CA . 52063 1 57 . 1 . 1 20 20 ASN CB C 13 38.877 0.000 . 1 . . . . . 120 N CB . 52063 1 58 . 1 . 1 20 20 ASN N N 15 122.060 0.000 . 1 . . . . . 120 N N . 52063 1 59 . 1 . 1 21 21 GLN H H 1 8.457 0.000 . 1 . . . . . 121 Q HN . 52063 1 60 . 1 . 1 21 21 GLN C C 13 175.835 0.000 . 1 . . . . . 121 Q C . 52063 1 61 . 1 . 1 21 21 GLN CA C 13 55.985 0.000 . 1 . . . . . 121 Q CA . 52063 1 62 . 1 . 1 21 21 GLN CB C 13 29.526 0.000 . 1 . . . . . 121 Q CB . 52063 1 63 . 1 . 1 21 21 GLN N N 15 121.383 0.000 . 1 . . . . . 121 Q N . 52063 1 64 . 1 . 1 22 22 SER H H 1 8.378 0.000 . 1 . . . . . 122 S HN . 52063 1 65 . 1 . 1 22 22 SER C C 13 173.863 0.000 . 1 . . . . . 122 S C . 52063 1 66 . 1 . 1 22 22 SER CA C 13 58.465 0.000 . 1 . . . . . 122 S CA . 52063 1 67 . 1 . 1 22 22 SER CB C 13 63.804 0.000 . 1 . . . . . 122 S CB . 52063 1 68 . 1 . 1 22 22 SER N N 15 116.952 0.000 . 1 . . . . . 122 S N . 52063 1 69 . 1 . 1 23 23 PHE H H 1 8.239 0.000 . 1 . . . . . 123 F HN . 52063 1 70 . 1 . 1 23 23 PHE C C 13 175.204 0.000 . 1 . . . . . 123 F C . 52063 1 71 . 1 . 1 23 23 PHE CA C 13 57.553 0.000 . 1 . . . . . 123 F CA . 52063 1 72 . 1 . 1 23 23 PHE CB C 13 39.851 0.000 . 1 . . . . . 123 F CB . 52063 1 73 . 1 . 1 23 23 PHE N N 15 122.149 0.000 . 1 . . . . . 123 F N . 52063 1 74 . 1 . 1 24 24 ILE H H 1 8.179 0.000 . 1 . . . . . 124 I HN . 52063 1 75 . 1 . 1 24 24 ILE C C 13 175.558 0.000 . 1 . . . . . 124 I C . 52063 1 76 . 1 . 1 24 24 ILE CA C 13 60.779 0.000 . 1 . . . . . 124 I CA . 52063 1 77 . 1 . 1 24 24 ILE CB C 13 38.842 0.000 . 1 . . . . . 124 I CB . 52063 1 78 . 1 . 1 24 24 ILE N N 15 123.698 0.000 . 1 . . . . . 124 I N . 52063 1 79 . 1 . 1 25 25 CYS H H 1 8.422 0.000 . 1 . . . . . 125 C HN . 52063 1 80 . 1 . 1 25 25 CYS C C 13 173.783 0.000 . 1 . . . . . 125 C C . 52063 1 81 . 1 . 1 25 25 CYS CA C 13 57.984 0.000 . 1 . . . . . 125 C CA . 52063 1 82 . 1 . 1 25 25 CYS CB C 13 28.577 0.000 . 1 . . . . . 125 C CB . 52063 1 83 . 1 . 1 25 25 CYS N N 15 123.992 0.000 . 1 . . . . . 125 C N . 52063 1 84 . 1 . 1 26 26 ASP H H 1 8.650 0.000 . 1 . . . . . 126 D HN . 52063 1 85 . 1 . 1 26 26 ASP C C 13 174.906 0.000 . 1 . . . . . 126 D C . 52063 1 86 . 1 . 1 26 26 ASP CA C 13 52.386 0.000 . 1 . . . . . 126 D CA . 52063 1 87 . 1 . 1 26 26 ASP CB C 13 41.217 0.000 . 1 . . . . . 126 D CB . 52063 1 88 . 1 . 1 26 26 ASP N N 15 125.175 0.000 . 1 . . . . . 126 D N . 52063 1 89 . 1 . 1 27 27 PRO C C 13 176.888 0.000 . 1 . . . . . 127 P C . 52063 1 90 . 1 . 1 27 27 PRO CA C 13 63.685 0.000 . 1 . . . . . 127 P CA . 52063 1 91 . 1 . 1 27 27 PRO CB C 13 32.177 0.000 . 1 . . . . . 127 P CB . 52063 1 92 . 1 . 1 28 28 ASP H H 1 8.444 0.000 . 1 . . . . . 128 D HN . 52063 1 93 . 1 . 1 28 28 ASP C C 13 176.203 0.000 . 1 . . . . . 128 D C . 52063 1 94 . 1 . 1 28 28 ASP CA C 13 54.489 0.000 . 1 . . . . . 128 D CA . 52063 1 95 . 1 . 1 28 28 ASP CB C 13 41.048 0.000 . 1 . . . . . 128 D CB . 52063 1 96 . 1 . 1 28 28 ASP N N 15 119.110 0.000 . 1 . . . . . 128 D N . 52063 1 97 . 1 . 1 29 29 ASP H H 1 8.063 0.000 . 1 . . . . . 129 D HN . 52063 1 98 . 1 . 1 29 29 ASP C C 13 176.972 0.000 . 1 . . . . . 129 D C . 52063 1 99 . 1 . 1 29 29 ASP CA C 13 54.656 0.000 . 1 . . . . . 129 D CA . 52063 1 100 . 1 . 1 29 29 ASP CB C 13 41.591 0.000 . 1 . . . . . 129 D CB . 52063 1 101 . 1 . 1 29 29 ASP N N 15 120.886 0.000 . 1 . . . . . 129 D N . 52063 1 102 . 1 . 1 30 30 GLU H H 1 8.650 0.000 . 1 . . . . . 130 E HN . 52063 1 103 . 1 . 1 30 30 GLU C C 13 177.246 0.000 . 1 . . . . . 130 E C . 52063 1 104 . 1 . 1 30 30 GLU CA C 13 57.721 0.000 . 1 . . . . . 130 E CA . 52063 1 105 . 1 . 1 30 30 GLU CB C 13 29.973 0.000 . 1 . . . . . 130 E CB . 52063 1 106 . 1 . 1 30 30 GLU N N 15 122.807 0.000 . 1 . . . . . 130 E N . 52063 1 107 . 1 . 1 31 31 THR H H 1 8.371 0.000 . 1 . . . . . 131 T HN . 52063 1 108 . 1 . 1 31 31 THR C C 13 174.955 0.000 . 1 . . . . . 131 T C . 52063 1 109 . 1 . 1 31 31 THR CA C 13 63.701 0.000 . 1 . . . . . 131 T CA . 52063 1 110 . 1 . 1 31 31 THR CB C 13 69.408 0.000 . 1 . . . . . 131 T CB . 52063 1 111 . 1 . 1 31 31 THR N N 15 114.280 0.000 . 1 . . . . . 131 T N . 52063 1 112 . 1 . 1 32 32 PHE H H 1 8.037 0.000 . 1 . . . . . 132 F HN . 52063 1 113 . 1 . 1 32 32 PHE C C 13 176.103 0.000 . 1 . . . . . 132 F C . 52063 1 114 . 1 . 1 32 32 PHE CA C 13 58.739 0.000 . 1 . . . . . 132 F CA . 52063 1 115 . 1 . 1 32 32 PHE CB C 13 39.354 0.000 . 1 . . . . . 132 F CB . 52063 1 116 . 1 . 1 32 32 PHE N N 15 122.165 0.000 . 1 . . . . . 132 F N . 52063 1 117 . 1 . 1 33 33 ILE H H 1 8.019 0.000 . 1 . . . . . 133 I HN . 52063 1 118 . 1 . 1 33 33 ILE C C 13 176.365 0.000 . 1 . . . . . 133 I C . 52063 1 119 . 1 . 1 33 33 ILE CA C 13 61.673 0.000 . 1 . . . . . 133 I CA . 52063 1 120 . 1 . 1 33 33 ILE CB C 13 38.418 0.000 . 1 . . . . . 133 I CB . 52063 1 121 . 1 . 1 33 33 ILE N N 15 122.235 0.000 . 1 . . . . . 133 I N . 52063 1 122 . 1 . 1 34 34 LYS H H 1 8.241 0.000 . 1 . . . . . 134 K HN . 52063 1 123 . 1 . 1 34 34 LYS C C 13 176.483 0.000 . 1 . . . . . 134 K C . 52063 1 124 . 1 . 1 34 34 LYS CA C 13 56.785 0.000 . 1 . . . . . 134 K CA . 52063 1 125 . 1 . 1 34 34 LYS CB C 13 32.934 0.000 . 1 . . . . . 134 K CB . 52063 1 126 . 1 . 1 34 34 LYS N N 15 124.149 0.000 . 1 . . . . . 134 K N . 52063 1 127 . 1 . 1 35 35 ASN H H 1 8.310 0.000 . 1 . . . . . 135 N HN . 52063 1 128 . 1 . 1 35 35 ASN C C 13 175.083 0.000 . 1 . . . . . 135 N C . 52063 1 129 . 1 . 1 35 35 ASN CA C 13 53.435 0.000 . 1 . . . . . 135 N CA . 52063 1 130 . 1 . 1 35 35 ASN CB C 13 38.935 0.000 . 1 . . . . . 135 N CB . 52063 1 131 . 1 . 1 35 35 ASN N N 15 119.354 0.000 . 1 . . . . . 135 N N . 52063 1 132 . 1 . 1 36 36 ILE H H 1 8.068 0.000 . 1 . . . . . 136 I HN . 52063 1 133 . 1 . 1 36 36 ILE C C 13 176.123 0.000 . 1 . . . . . 136 I C . 52063 1 134 . 1 . 1 36 36 ILE CA C 13 61.542 0.000 . 1 . . . . . 136 I CA . 52063 1 135 . 1 . 1 36 36 ILE CB C 13 38.622 0.000 . 1 . . . . . 136 I CB . 52063 1 136 . 1 . 1 36 36 ILE N N 15 121.655 0.000 . 1 . . . . . 136 I N . 52063 1 137 . 1 . 1 37 37 ILE H H 1 8.273 0.000 . 1 . . . . . 137 I HN . 52063 1 138 . 1 . 1 37 37 ILE C C 13 176.341 0.000 . 1 . . . . . 137 I C . 52063 1 139 . 1 . 1 37 37 ILE CA C 13 61.173 0.000 . 1 . . . . . 137 I CA . 52063 1 140 . 1 . 1 37 37 ILE CB C 13 38.368 0.000 . 1 . . . . . 137 I CB . 52063 1 141 . 1 . 1 37 37 ILE N N 15 125.744 0.000 . 1 . . . . . 137 I N . 52063 1 142 . 1 . 1 38 38 ILE H H 1 8.360 0.000 . 1 . . . . . 138 I HN . 52063 1 143 . 1 . 1 38 38 ILE C C 13 176.374 0.000 . 1 . . . . . 138 I C . 52063 1 144 . 1 . 1 38 38 ILE CA C 13 61.127 0.000 . 1 . . . . . 138 I CA . 52063 1 145 . 1 . 1 38 38 ILE CB C 13 38.342 0.000 . 1 . . . . . 138 I CB . 52063 1 146 . 1 . 1 38 38 ILE N N 15 126.378 0.000 . 1 . . . . . 138 I N . 52063 1 147 . 1 . 1 39 39 GLN H H 1 8.510 0.000 . 1 . . . . . 139 Q HN . 52063 1 148 . 1 . 1 39 39 GLN C C 13 175.726 0.000 . 1 . . . . . 139 Q C . 52063 1 149 . 1 . 1 39 39 GLN CA C 13 55.937 0.000 . 1 . . . . . 139 Q CA . 52063 1 150 . 1 . 1 39 39 GLN CB C 13 29.590 0.000 . 1 . . . . . 139 Q CB . 52063 1 151 . 1 . 1 39 39 GLN N N 15 125.070 0.000 . 1 . . . . . 139 Q N . 52063 1 152 . 1 . 1 40 40 ASP H H 1 8.461 0.000 . 1 . . . . . 140 D HN . 52063 1 153 . 1 . 1 40 40 ASP C C 13 176.471 0.000 . 1 . . . . . 140 D C . 52063 1 154 . 1 . 1 40 40 ASP CA C 13 54.679 0.000 . 1 . . . . . 140 D CA . 52063 1 155 . 1 . 1 40 40 ASP CB C 13 41.262 0.000 . 1 . . . . . 140 D CB . 52063 1 156 . 1 . 1 40 40 ASP N N 15 122.187 0.000 . 1 . . . . . 140 D N . 52063 1 157 . 1 . 1 41 41 CYS H H 1 8.381 0.000 . 1 . . . . . 141 C HN . 52063 1 158 . 1 . 1 41 41 CYS C C 13 175.295 0.000 . 1 . . . . . 141 C C . 52063 1 159 . 1 . 1 41 41 CYS CA C 13 59.138 0.000 . 1 . . . . . 141 C CA . 52063 1 160 . 1 . 1 41 41 CYS CB C 13 27.889 0.000 . 1 . . . . . 141 C CB . 52063 1 161 . 1 . 1 41 41 CYS N N 15 119.671 0.000 . 1 . . . . . 141 C N . 52063 1 162 . 1 . 1 42 42 MET H H 1 8.479 0.000 . 1 . . . . . 142 M HN . 52063 1 163 . 1 . 1 42 42 MET C C 13 176.344 0.000 . 1 . . . . . 142 M C . 52063 1 164 . 1 . 1 42 42 MET CA C 13 55.878 0.000 . 1 . . . . . 142 M CA . 52063 1 165 . 1 . 1 42 42 MET CB C 13 32.089 0.000 . 1 . . . . . 142 M CB . 52063 1 166 . 1 . 1 42 42 MET N N 15 122.401 0.000 . 1 . . . . . 142 M N . 52063 1 167 . 1 . 1 43 43 TRP H H 1 8.225 0.000 . 1 . . . . . 143 W HN . 52063 1 168 . 1 . 1 43 43 TRP HE1 H 1 10.230 0.000 . 1 . . . . . 143 W HE1 . 52063 1 169 . 1 . 1 43 43 TRP C C 13 176.813 0.000 . 1 . . . . . 143 W C . 52063 1 170 . 1 . 1 43 43 TRP CB C 13 29.521 0.000 . 1 . . . . . 143 W CB . 52063 1 171 . 1 . 1 43 43 TRP N N 15 122.133 0.000 . 1 . . . . . 143 W N . 52063 1 172 . 1 . 1 43 43 TRP NE1 N 15 129.846 0.000 . 1 . . . . . 143 W NE1 . 52063 1 173 . 1 . 1 44 44 SER H H 1 8.297 0.000 . 1 . . . . . 144 S HN . 52063 1 174 . 1 . 1 44 44 SER CA C 13 58.889 0.000 . 1 . . . . . 144 S CA . 52063 1 175 . 1 . 1 44 44 SER CB C 13 63.830 0.000 . 1 . . . . . 144 S CB . 52063 1 176 . 1 . 1 44 44 SER N N 15 118.775 0.000 . 1 . . . . . 144 S N . 52063 1 177 . 1 . 1 45 45 GLY H H 1 7.468 0.000 . 1 . . . . . 145 G HN . 52063 1 178 . 1 . 1 45 45 GLY C C 13 174.015 0.000 . 1 . . . . . 145 G C . 52063 1 179 . 1 . 1 45 45 GLY CA C 13 45.245 0.000 . 1 . . . . . 145 G CA . 52063 1 180 . 1 . 1 45 45 GLY N N 15 109.706 0.000 . 1 . . . . . 145 G N . 52063 1 181 . 1 . 1 46 46 PHE H H 1 7.970 0.000 . 1 . . . . . 146 F HN . 52063 1 182 . 1 . 1 46 46 PHE C C 13 176.160 0.000 . 1 . . . . . 146 F C . 52063 1 183 . 1 . 1 46 46 PHE CA C 13 58.264 0.000 . 1 . . . . . 146 F CA . 52063 1 184 . 1 . 1 46 46 PHE CB C 13 39.753 0.000 . 1 . . . . . 146 F CB . 52063 1 185 . 1 . 1 46 46 PHE N N 15 120.142 0.000 . 1 . . . . . 146 F N . 52063 1 186 . 1 . 1 47 47 SER H H 1 8.270 0.000 . 1 . . . . . 147 S HN . 52063 1 187 . 1 . 1 47 47 SER C C 13 174.430 0.000 . 1 . . . . . 147 S C . 52063 1 188 . 1 . 1 47 47 SER CA C 13 58.304 0.000 . 1 . . . . . 147 S CA . 52063 1 189 . 1 . 1 47 47 SER N N 15 117.751 0.000 . 1 . . . . . 147 S N . 52063 1 190 . 1 . 1 48 48 ALA H H 1 8.389 0.000 . 1 . . . . . 148 A HN . 52063 1 191 . 1 . 1 48 48 ALA C C 13 178.165 0.000 . 1 . . . . . 148 A C . 52063 1 192 . 1 . 1 48 48 ALA CA C 13 53.178 0.000 . 1 . . . . . 148 A CA . 52063 1 193 . 1 . 1 48 48 ALA CB C 13 18.996 0.000 . 1 . . . . . 148 A CB . 52063 1 194 . 1 . 1 48 48 ALA N N 15 126.330 0.000 . 1 . . . . . 148 A N . 52063 1 195 . 1 . 1 49 49 ALA H H 1 8.165 0.000 . 1 . . . . . 149 A HN . 52063 1 196 . 1 . 1 49 49 ALA C C 13 178.168 0.000 . 1 . . . . . 149 A C . 52063 1 197 . 1 . 1 49 49 ALA CA C 13 52.980 0.000 . 1 . . . . . 149 A CA . 52063 1 198 . 1 . 1 49 49 ALA CB C 13 18.928 0.000 . 1 . . . . . 149 A CB . 52063 1 199 . 1 . 1 49 49 ALA N N 15 122.361 0.000 . 1 . . . . . 149 A N . 52063 1 200 . 1 . 1 50 50 ALA H H 1 8.137 0.000 . 1 . . . . . 150 A HN . 52063 1 201 . 1 . 1 50 50 ALA C C 13 178.252 0.000 . 1 . . . . . 150 A C . 52063 1 202 . 1 . 1 50 50 ALA CA C 13 52.898 0.000 . 1 . . . . . 150 A CA . 52063 1 203 . 1 . 1 50 50 ALA CB C 13 18.932 0.000 . 1 . . . . . 150 A CB . 52063 1 204 . 1 . 1 50 50 ALA N N 15 122.822 0.000 . 1 . . . . . 150 A N . 52063 1 205 . 1 . 1 51 51 LYS H H 1 8.182 0.000 . 1 . . . . . 151 K HN . 52063 1 206 . 1 . 1 51 51 LYS C C 13 176.808 0.000 . 1 . . . . . 151 K C . 52063 1 207 . 1 . 1 51 51 LYS CA C 13 56.563 0.000 . 1 . . . . . 151 K CA . 52063 1 208 . 1 . 1 51 51 LYS CB C 13 32.869 0.000 . 1 . . . . . 151 K CB . 52063 1 209 . 1 . 1 51 51 LYS N N 15 120.483 0.000 . 1 . . . . . 151 K N . 52063 1 210 . 1 . 1 52 52 LEU H H 1 8.200 0.000 . 1 . . . . . 152 L HN . 52063 1 211 . 1 . 1 52 52 LEU C C 13 177.743 0.000 . 1 . . . . . 152 L C . 52063 1 212 . 1 . 1 52 52 LEU CA C 13 55.453 0.000 . 1 . . . . . 152 L CA . 52063 1 213 . 1 . 1 52 52 LEU CB C 13 42.306 0.000 . 1 . . . . . 152 L CB . 52063 1 214 . 1 . 1 52 52 LEU N N 15 123.155 0.000 . 1 . . . . . 152 L N . 52063 1 215 . 1 . 1 53 53 VAL H H 1 8.166 0.000 . 1 . . . . . 153 V HN . 52063 1 216 . 1 . 1 53 53 VAL C C 13 176.417 0.000 . 1 . . . . . 153 V C . 52063 1 217 . 1 . 1 53 53 VAL CA C 13 62.692 0.000 . 1 . . . . . 153 V CA . 52063 1 218 . 1 . 1 53 53 VAL CB C 13 32.818 0.000 . 1 . . . . . 153 V CB . 52063 1 219 . 1 . 1 53 53 VAL N N 15 121.347 0.000 . 1 . . . . . 153 V N . 52063 1 220 . 1 . 1 54 54 SER H H 1 8.381 0.000 . 1 . . . . . 154 S HN . 52063 1 221 . 1 . 1 54 54 SER C C 13 174.616 0.000 . 1 . . . . . 154 S C . 52063 1 222 . 1 . 1 54 54 SER CA C 13 58.578 0.000 . 1 . . . . . 154 S CA . 52063 1 223 . 1 . 1 54 54 SER CB C 13 63.802 0.000 . 1 . . . . . 154 S CB . 52063 1 224 . 1 . 1 54 54 SER N N 15 119.265 0.000 . 1 . . . . . 154 S N . 52063 1 225 . 1 . 1 55 55 GLU H H 1 8.484 0.000 . 1 . . . . . 155 E HN . 52063 1 226 . 1 . 1 55 55 GLU C C 13 176.224 0.000 . 1 . . . . . 155 E C . 52063 1 227 . 1 . 1 55 55 GLU CA C 13 56.642 0.000 . 1 . . . . . 155 E CA . 52063 1 228 . 1 . 1 55 55 GLU CB C 13 30.426 0.000 . 1 . . . . . 155 E CB . 52063 1 229 . 1 . 1 55 55 GLU N N 15 123.346 0.000 . 1 . . . . . 155 E N . 52063 1 230 . 1 . 1 56 56 LYS H H 1 8.352 0.000 . 1 . . . . . 156 K HN . 52063 1 231 . 1 . 1 56 56 LYS C C 13 176.307 0.000 . 1 . . . . . 156 K C . 52063 1 232 . 1 . 1 56 56 LYS CA C 13 56.280 0.000 . 1 . . . . . 156 K CA . 52063 1 233 . 1 . 1 56 56 LYS CB C 13 33.025 0.000 . 1 . . . . . 156 K CB . 52063 1 234 . 1 . 1 56 56 LYS N N 15 122.633 0.000 . 1 . . . . . 156 K N . 52063 1 235 . 1 . 1 57 57 LEU H H 1 8.428 0.000 . 1 . . . . . 157 L HN . 52063 1 236 . 1 . 1 57 57 LEU C C 13 176.305 0.000 . 1 . . . . . 157 L C . 52063 1 237 . 1 . 1 57 57 LEU CA C 13 55.105 0.000 . 1 . . . . . 157 L CA . 52063 1 238 . 1 . 1 57 57 LEU CB C 13 42.353 0.000 . 1 . . . . . 157 L CB . 52063 1 239 . 1 . 1 57 57 LEU N N 15 125.172 0.000 . 1 . . . . . 157 L N . 52063 1 240 . 1 . 1 58 58 ALA H H 1 7.970 0.000 . 1 . . . . . 158 A HN . 52063 1 241 . 1 . 1 58 58 ALA C C 13 176.498 0.000 . 1 . . . . . 158 A C . 52063 1 242 . 1 . 1 58 58 ALA CA C 13 53.823 0.000 . 1 . . . . . 158 A CA . 52063 1 243 . 1 . 1 58 58 ALA CB C 13 20.238 0.000 . 1 . . . . . 158 A CB . 52063 1 244 . 1 . 1 58 58 ALA N N 15 130.262 0.000 . 1 . . . . . 158 A N . 52063 1 stop_ save_