data_27512 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27512 _Entry.Title ; Backbone resonance ssignment of the human ubiquitin G76C mutant ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-06-06 _Entry.Accession_date 2018-06-06 _Entry.Last_release_date 2018-06-06 _Entry.Original_release_date 2018-06-06 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Silke Wiesner . . . . 27512 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27512 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 142 27512 '15N chemical shifts' 70 27512 '1H chemical shifts' 70 27512 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2018-12-07 2018-06-06 update BMRB 'update entry citation' 27512 1 . . 2018-07-12 2018-06-06 original author 'original release' 27512 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27512 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 29964046 _Citation.Full_citation . _Citation.Title ; Beta-Sheet Augmentation Is a Conserved Mechanism of Priming HECT E3 Ligases for Ubiquitin Ligation ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 430 _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 3218 _Citation.Page_last 3233 _Citation.Year 2018 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Magnus Jaeckl . . . . 27512 1 2 Carsten Stollmaier . . . . 27512 1 3 Timo Strohaeker . . . . 27512 1 4 Karolina Hyz . . . . 27512 1 5 Elena Maspero . . . . 27512 1 6 Simona Polo . . . . 27512 1 7 Silke Wiesner . . . . 27512 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'HECT domain' 27512 1 thioester 27512 1 ubiquitin 27512 1 'ubiquitin ligation' 27512 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27512 _Assembly.ID 1 _Assembly.Name ub _Assembly.BMRB_code . _Assembly.Number_of_components 1 _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 ub 1 $ub A . yes native no no . . . 27512 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 1UBQ . . X-ray . . . 27512 1 yes PDB 6FX4 . . X-ray . . . 27512 1 yes PDB 6FYH . . X-ray . . . 27512 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID ubiquitination 27512 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_ub _Entity.Sf_category entity _Entity.Sf_framecode ub _Entity.Entry_ID 27512 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name ub _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 ; GAMGMQIFVKTLTGKTITLE VEPSDTIENVKAKIQDKEGI PPDQQRLIFAGKQLEDGRTL SDYNIQKESTLHLVLRLRGC ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 'N-terminal GAMG is a cloning artefact. The construct carries a G76C mutation.' _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 80 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID ubiquitination 27512 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 -3 GLY . 27512 1 2 -2 ALA . 27512 1 3 -1 MET . 27512 1 4 0 GLY . 27512 1 5 1 MET . 27512 1 6 2 GLN . 27512 1 7 3 ILE . 27512 1 8 4 PHE . 27512 1 9 5 VAL . 27512 1 10 6 LYS . 27512 1 11 7 THR . 27512 1 12 8 LEU . 27512 1 13 9 THR . 27512 1 14 10 GLY . 27512 1 15 11 LYS . 27512 1 16 12 THR . 27512 1 17 13 ILE . 27512 1 18 14 THR . 27512 1 19 15 LEU . 27512 1 20 16 GLU . 27512 1 21 17 VAL . 27512 1 22 18 GLU . 27512 1 23 19 PRO . 27512 1 24 20 SER . 27512 1 25 21 ASP . 27512 1 26 22 THR . 27512 1 27 23 ILE . 27512 1 28 24 GLU . 27512 1 29 25 ASN . 27512 1 30 26 VAL . 27512 1 31 27 LYS . 27512 1 32 28 ALA . 27512 1 33 29 LYS . 27512 1 34 30 ILE . 27512 1 35 31 GLN . 27512 1 36 32 ASP . 27512 1 37 33 LYS . 27512 1 38 34 GLU . 27512 1 39 35 GLY . 27512 1 40 36 ILE . 27512 1 41 37 PRO . 27512 1 42 38 PRO . 27512 1 43 39 ASP . 27512 1 44 40 GLN . 27512 1 45 41 GLN . 27512 1 46 42 ARG . 27512 1 47 43 LEU . 27512 1 48 44 ILE . 27512 1 49 45 PHE . 27512 1 50 46 ALA . 27512 1 51 47 GLY . 27512 1 52 48 LYS . 27512 1 53 49 GLN . 27512 1 54 50 LEU . 27512 1 55 51 GLU . 27512 1 56 52 ASP . 27512 1 57 53 GLY . 27512 1 58 54 ARG . 27512 1 59 55 THR . 27512 1 60 56 LEU . 27512 1 61 57 SER . 27512 1 62 58 ASP . 27512 1 63 59 TYR . 27512 1 64 60 ASN . 27512 1 65 61 ILE . 27512 1 66 62 GLN . 27512 1 67 63 LYS . 27512 1 68 64 GLU . 27512 1 69 65 SER . 27512 1 70 66 THR . 27512 1 71 67 LEU . 27512 1 72 68 HIS . 27512 1 73 69 LEU . 27512 1 74 70 VAL . 27512 1 75 71 LEU . 27512 1 76 72 ARG . 27512 1 77 73 LEU . 27512 1 78 74 ARG . 27512 1 79 75 GLY . 27512 1 80 76 CYS . 27512 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 27512 1 . ALA 2 2 27512 1 . MET 3 3 27512 1 . GLY 4 4 27512 1 . MET 5 5 27512 1 . GLN 6 6 27512 1 . ILE 7 7 27512 1 . PHE 8 8 27512 1 . VAL 9 9 27512 1 . LYS 10 10 27512 1 . THR 11 11 27512 1 . LEU 12 12 27512 1 . THR 13 13 27512 1 . GLY 14 14 27512 1 . LYS 15 15 27512 1 . THR 16 16 27512 1 . ILE 17 17 27512 1 . THR 18 18 27512 1 . LEU 19 19 27512 1 . GLU 20 20 27512 1 . VAL 21 21 27512 1 . GLU 22 22 27512 1 . PRO 23 23 27512 1 . SER 24 24 27512 1 . ASP 25 25 27512 1 . THR 26 26 27512 1 . ILE 27 27 27512 1 . GLU 28 28 27512 1 . ASN 29 29 27512 1 . VAL 30 30 27512 1 . LYS 31 31 27512 1 . ALA 32 32 27512 1 . LYS 33 33 27512 1 . ILE 34 34 27512 1 . GLN 35 35 27512 1 . ASP 36 36 27512 1 . LYS 37 37 27512 1 . GLU 38 38 27512 1 . GLY 39 39 27512 1 . ILE 40 40 27512 1 . PRO 41 41 27512 1 . PRO 42 42 27512 1 . ASP 43 43 27512 1 . GLN 44 44 27512 1 . GLN 45 45 27512 1 . ARG 46 46 27512 1 . LEU 47 47 27512 1 . ILE 48 48 27512 1 . PHE 49 49 27512 1 . ALA 50 50 27512 1 . GLY 51 51 27512 1 . LYS 52 52 27512 1 . GLN 53 53 27512 1 . LEU 54 54 27512 1 . GLU 55 55 27512 1 . ASP 56 56 27512 1 . GLY 57 57 27512 1 . ARG 58 58 27512 1 . THR 59 59 27512 1 . LEU 60 60 27512 1 . SER 61 61 27512 1 . ASP 62 62 27512 1 . TYR 63 63 27512 1 . ASN 64 64 27512 1 . ILE 65 65 27512 1 . GLN 66 66 27512 1 . LYS 67 67 27512 1 . GLU 68 68 27512 1 . SER 69 69 27512 1 . THR 70 70 27512 1 . LEU 71 71 27512 1 . HIS 72 72 27512 1 . LEU 73 73 27512 1 . VAL 74 74 27512 1 . LEU 75 75 27512 1 . ARG 76 76 27512 1 . LEU 77 77 27512 1 . ARG 78 78 27512 1 . GLY 79 79 27512 1 . CYS 80 80 27512 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 27512 _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 $ub . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 27512 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 27512 _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 $ub . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pET-M11 . . . 27512 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27512 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 ub '[U-100% 13C; U-100% 15N]' . . 1 $ub . . 2 . . mM . . . . 27512 1 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 27512 1 3 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 27512 1 4 DTT 'natural abundance' . . . . . . 1 . . mM . . . . 27512 1 5 D2O '[U-99% 2H]' . . . . . . 10 . . '% w/v' . . . . 27512 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 27512 _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' 0.2 . M 27512 1 pH 6.4 . pH 27512 1 pressure 1 . atm 27512 1 temperature 298 . K 27512 1 stop_ save_ ############################ # Computer software used # ############################ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 27512 _Software.ID 1 _Software.Type . _Software.Name XEASY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bartels et al.' . . 27512 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 27512 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 27512 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 27512 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 600 . . . 27512 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 27512 _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 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27512 1 2 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27512 1 3 '3D C(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27512 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 27512 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 water protons . . . . ppm 4.7 na indirect 1 . . . . . 27512 1 H 1 water protons . . . . ppm 4.7 internal indirect 1 . . . . . 27512 1 N 15 water protons . . . . ppm 4.7 na indirect 1 . . . . . 27512 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 27512 _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 '3D HNCACB' . . . 27512 1 2 '3D CBCA(CO)NH' . . . 27512 1 3 '3D C(CO)NH' . . . 27512 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 5 5 MET H H 1 8.947 0.000 . . . . . . . 1 MET HN . 27512 1 2 . 1 1 5 5 MET CA C 13 54.967 0.000 . . . . . . . 1 MET CA . 27512 1 3 . 1 1 5 5 MET CB C 13 34.958 0.000 . . . . . . . 1 MET CB . 27512 1 4 . 1 1 5 5 MET N N 15 119.902 0.000 . . . . . . . 1 MET N . 27512 1 5 . 1 1 6 6 GLN H H 1 8.255 0.000 . . . . . . . 2 GLN HN . 27512 1 6 . 1 1 6 6 GLN CA C 13 54.567 0.000 . . . . . . . 2 GLN CA . 27512 1 7 . 1 1 6 6 GLN CB C 13 30.956 0.000 . . . . . . . 2 GLN CB . 27512 1 8 . 1 1 6 6 GLN N N 15 121.324 0.000 . . . . . . . 2 GLN N . 27512 1 9 . 1 1 7 7 ILE H H 1 8.330 0.000 . . . . . . . 3 ILE HN . 27512 1 10 . 1 1 7 7 ILE CA C 13 59.598 0.000 . . . . . . . 3 ILE CA . 27512 1 11 . 1 1 7 7 ILE CB C 13 42.218 0.000 . . . . . . . 3 ILE CB . 27512 1 12 . 1 1 7 7 ILE N N 15 114.417 0.000 . . . . . . . 3 ILE N . 27512 1 13 . 1 1 8 8 PHE H H 1 8.624 0.000 . . . . . . . 4 PHE HN . 27512 1 14 . 1 1 8 8 PHE CA C 13 55.367 0.000 . . . . . . . 4 PHE CA . 27512 1 15 . 1 1 8 8 PHE CB C 13 41.304 0.000 . . . . . . . 4 PHE CB . 27512 1 16 . 1 1 8 8 PHE N N 15 118.784 0.000 . . . . . . . 4 PHE N . 27512 1 17 . 1 1 9 9 VAL H H 1 9.312 0.000 . . . . . . . 5 VAL HN . 27512 1 18 . 1 1 9 9 VAL CA C 13 60.512 0.000 . . . . . . . 5 VAL CA . 27512 1 19 . 1 1 9 9 VAL CB C 13 34.272 0.000 . . . . . . . 5 VAL CB . 27512 1 20 . 1 1 9 9 VAL N N 15 121.527 0.000 . . . . . . . 5 VAL N . 27512 1 21 . 1 1 10 10 LYS H H 1 8.997 0.000 . . . . . . . 6 LYS HN . 27512 1 22 . 1 1 10 10 LYS CA C 13 54.910 0.000 . . . . . . . 6 LYS CA . 27512 1 23 . 1 1 10 10 LYS CB C 13 34.386 0.000 . . . . . . . 6 LYS CB . 27512 1 24 . 1 1 10 10 LYS N N 15 128.128 0.000 . . . . . . . 6 LYS N . 27512 1 25 . 1 1 11 11 THR H H 1 8.743 0.000 . . . . . . . 7 THR HN . 27512 1 26 . 1 1 11 11 THR CA C 13 60.741 0.000 . . . . . . . 7 THR CA . 27512 1 27 . 1 1 11 11 THR CB C 13 70.860 0.000 . . . . . . . 7 THR CB . 27512 1 28 . 1 1 11 11 THR N N 15 115.433 0.000 . . . . . . . 7 THR N . 27512 1 29 . 1 1 12 12 LEU H H 1 9.098 0.000 . . . . . . . 8 LEU HN . 27512 1 30 . 1 1 12 12 LEU CA C 13 57.614 0.267 . . . . . . . 8 LEU CA . 27512 1 31 . 1 1 12 12 LEU CB C 13 42.061 0.175 . . . . . . . 8 LEU CB . 27512 1 32 . 1 1 12 12 LEU N N 15 121.324 0.000 . . . . . . . 8 LEU N . 27512 1 33 . 1 1 13 13 THR H H 1 7.661 0.000 . . . . . . . 9 THR HN . 27512 1 34 . 1 1 13 13 THR CA C 13 61.672 0.000 . . . . . . . 9 THR CA . 27512 1 35 . 1 1 13 13 THR CB C 13 69.374 0.000 . . . . . . . 9 THR CB . 27512 1 36 . 1 1 13 13 THR N N 15 132.015 0.000 . . . . . . . 9 THR N . 27512 1 37 . 1 1 14 14 GLY H H 1 7.837 0.000 . . . . . . . 10 GLY HN . 27512 1 38 . 1 1 14 14 GLY CA C 13 45.660 0.126 . . . . . . . 10 GLY CA . 27512 1 39 . 1 1 14 14 GLY N N 15 109.238 0.000 . . . . . . . 10 GLY N . 27512 1 40 . 1 1 15 15 LYS H H 1 7.287 0.000 . . . . . . . 11 LYS HN . 27512 1 41 . 1 1 15 15 LYS CA C 13 56.511 0.000 . . . . . . . 11 LYS CA . 27512 1 42 . 1 1 15 15 LYS CB C 13 33.472 0.000 . . . . . . . 11 LYS CB . 27512 1 43 . 1 1 15 15 LYS N N 15 121.933 0.000 . . . . . . . 11 LYS N . 27512 1 44 . 1 1 16 16 THR H H 1 8.622 0.000 . . . . . . . 12 THR HN . 27512 1 45 . 1 1 16 16 THR CA C 13 62.513 0.000 . . . . . . . 12 THR CA . 27512 1 46 . 1 1 16 16 THR CB C 13 70.002 0.000 . . . . . . . 12 THR CB . 27512 1 47 . 1 1 16 16 THR N N 15 120.613 0.000 . . . . . . . 12 THR N . 27512 1 48 . 1 1 17 17 ILE H H 1 9.563 0.000 . . . . . . . 13 ILE HN . 27512 1 49 . 1 1 17 17 ILE CA C 13 60.398 0.000 . . . . . . . 13 ILE CA . 27512 1 50 . 1 1 17 17 ILE CB C 13 41.018 0.000 . . . . . . . 13 ILE CB . 27512 1 51 . 1 1 17 17 ILE N N 15 127.824 0.000 . . . . . . . 13 ILE N . 27512 1 52 . 1 1 18 18 THR H H 1 8.742 0.000 . . . . . . . 14 THR HN . 27512 1 53 . 1 1 18 18 THR CA C 13 62.399 0.000 . . . . . . . 14 THR CA . 27512 1 54 . 1 1 18 18 THR CB C 13 69.774 0.000 . . . . . . . 14 THR CB . 27512 1 55 . 1 1 18 18 THR N N 15 122.136 0.000 . . . . . . . 14 THR N . 27512 1 56 . 1 1 19 19 LEU H H 1 8.818 0.000 . . . . . . . 15 LEU HN . 27512 1 57 . 1 1 19 19 LEU CA C 13 53.023 0.000 . . . . . . . 15 LEU CA . 27512 1 58 . 1 1 19 19 LEU CB C 13 46.735 0.000 . . . . . . . 15 LEU CB . 27512 1 59 . 1 1 19 19 LEU N N 15 125.488 0.000 . . . . . . . 15 LEU N . 27512 1 60 . 1 1 20 20 GLU H H 1 8.166 0.000 . . . . . . . 16 GLU HN . 27512 1 61 . 1 1 20 20 GLU CA C 13 55.939 0.000 . . . . . . . 16 GLU CA . 27512 1 62 . 1 1 20 20 GLU CB C 13 29.927 0.000 . . . . . . . 16 GLU CB . 27512 1 63 . 1 1 20 20 GLU N N 15 122.238 0.000 . . . . . . . 16 GLU N . 27512 1 64 . 1 1 21 21 VAL H H 1 8.693 0.000 . . . . . . . 17 VAL HN . 27512 1 65 . 1 1 21 21 VAL CA C 13 59.111 0.028 . . . . . . . 17 VAL CA . 27512 1 66 . 1 1 21 21 VAL CB C 13 36.787 0.058 . . . . . . . 17 VAL CB . 27512 1 67 . 1 1 21 21 VAL N N 15 116.855 0.000 . . . . . . . 17 VAL N . 27512 1 68 . 1 1 22 22 GLU H H 1 8.582 0.000 . . . . . . . 18 GLU HN . 27512 1 69 . 1 1 22 22 GLU CA C 13 54.030 0.000 . . . . . . . 18 GLU CA . 27512 1 70 . 1 1 22 22 GLU CB C 13 31.706 0.000 . . . . . . . 18 GLU CB . 27512 1 71 . 1 1 22 22 GLU N N 15 118.480 0.000 . . . . . . . 18 GLU N . 27512 1 72 . 1 1 23 23 PRO CA C 13 65.772 0.000 . . . . . . . 19 PRO CA . 27512 1 73 . 1 1 23 23 PRO CB C 13 31.985 0.000 . . . . . . . 19 PRO CB . 27512 1 74 . 1 1 24 24 SER H H 1 7.121 0.000 . . . . . . . 20 SER HN . 27512 1 75 . 1 1 24 24 SER CA C 13 57.711 0.000 . . . . . . . 20 SER CA . 27512 1 76 . 1 1 24 24 SER CB C 13 63.485 0.000 . . . . . . . 20 SER CB . 27512 1 77 . 1 1 24 24 SER N N 15 129.956 0.000 . . . . . . . 20 SER N . 27512 1 78 . 1 1 25 25 ASP H H 1 8.050 0.000 . . . . . . . 21 ASP HN . 27512 1 79 . 1 1 25 25 ASP CA C 13 56.317 0.060 . . . . . . . 21 ASP CA . 27512 1 80 . 1 1 25 25 ASP CB C 13 41.214 0.000 . . . . . . . 21 ASP CB . 27512 1 81 . 1 1 25 25 ASP N N 15 123.964 0.000 . . . . . . . 21 ASP N . 27512 1 82 . 1 1 26 26 THR H H 1 7.831 0.000 . . . . . . . 22 THR HN . 27512 1 83 . 1 1 26 26 THR CA C 13 59.907 0.081 . . . . . . . 22 THR CA . 27512 1 84 . 1 1 26 26 THR CB C 13 71.486 0.054 . . . . . . . 22 THR CB . 27512 1 85 . 1 1 26 26 THR N N 15 109.672 0.000 . . . . . . . 22 THR N . 27512 1 86 . 1 1 27 27 ILE H H 1 8.532 0.000 . . . . . . . 23 ILE HN . 27512 1 87 . 1 1 27 27 ILE CA C 13 62.755 0.000 . . . . . . . 23 ILE CA . 27512 1 88 . 1 1 27 27 ILE CB C 13 35.016 0.000 . . . . . . . 23 ILE CB . 27512 1 89 . 1 1 27 27 ILE N N 15 121.527 0.000 . . . . . . . 23 ILE N . 27512 1 90 . 1 1 28 28 GLU CA C 13 60.855 0.000 . . . . . . . 24 GLU CA . 27512 1 91 . 1 1 28 28 GLU CB C 13 28.784 0.000 . . . . . . . 24 GLU CB . 27512 1 92 . 1 1 29 29 ASN H H 1 7.947 0.000 . . . . . . . 25 ASN HN . 27512 1 93 . 1 1 29 29 ASN CA C 13 56.168 0.000 . . . . . . . 25 ASN CA . 27512 1 94 . 1 1 29 29 ASN CB C 13 38.445 0.000 . . . . . . . 25 ASN CB . 27512 1 95 . 1 1 29 29 ASN N N 15 121.425 0.000 . . . . . . . 25 ASN N . 27512 1 96 . 1 1 30 30 VAL H H 1 8.129 0.000 . . . . . . . 26 VAL HN . 27512 1 97 . 1 1 30 30 VAL CA C 13 68.116 0.000 . . . . . . . 26 VAL CA . 27512 1 98 . 1 1 30 30 VAL CB C 13 31.242 0.000 . . . . . . . 26 VAL CB . 27512 1 99 . 1 1 30 30 VAL N N 15 122.339 0.000 . . . . . . . 26 VAL N . 27512 1 100 . 1 1 31 31 LYS H H 1 8.568 0.000 . . . . . . . 27 LYS HN . 27512 1 101 . 1 1 31 31 LYS CA C 13 59.426 0.000 . . . . . . . 27 LYS CA . 27512 1 102 . 1 1 31 31 LYS CB C 13 34.043 0.000 . . . . . . . 27 LYS CB . 27512 1 103 . 1 1 31 31 LYS N N 15 119.191 0.000 . . . . . . . 27 LYS N . 27512 1 104 . 1 1 32 32 ALA H H 1 7.992 0.000 . . . . . . . 28 ALA HN . 27512 1 105 . 1 1 32 32 ALA CA C 13 55.596 0.000 . . . . . . . 28 ALA CA . 27512 1 106 . 1 1 32 32 ALA CB C 13 17.750 0.000 . . . . . . . 28 ALA CB . 27512 1 107 . 1 1 32 32 ALA N N 15 123.558 0.000 . . . . . . . 28 ALA N . 27512 1 108 . 1 1 33 33 LYS H H 1 7.908 0.000 . . . . . . . 29 LYS HN . 27512 1 109 . 1 1 33 33 LYS CA C 13 60.112 0.000 . . . . . . . 29 LYS CA . 27512 1 110 . 1 1 33 33 LYS CB C 13 33.472 0.000 . . . . . . . 29 LYS CB . 27512 1 111 . 1 1 33 33 LYS N N 15 120.409 0.000 . . . . . . . 29 LYS N . 27512 1 112 . 1 1 34 34 ILE H H 1 8.302 0.000 . . . . . . . 30 ILE HN . 27512 1 113 . 1 1 34 34 ILE CA C 13 66.344 0.000 . . . . . . . 30 ILE CA . 27512 1 114 . 1 1 34 34 ILE CB C 13 36.902 0.000 . . . . . . . 30 ILE CB . 27512 1 115 . 1 1 34 34 ILE N N 15 121.425 0.000 . . . . . . . 30 ILE N . 27512 1 116 . 1 1 35 35 GLN H H 1 8.562 0.000 . . . . . . . 31 GLN HN . 27512 1 117 . 1 1 35 35 GLN CA C 13 60.284 0.000 . . . . . . . 31 GLN CA . 27512 1 118 . 1 1 35 35 GLN CB C 13 27.812 0.000 . . . . . . . 31 GLN CB . 27512 1 119 . 1 1 35 35 GLN N N 15 123.659 0.000 . . . . . . . 31 GLN N . 27512 1 120 . 1 1 36 36 ASP H H 1 8.044 0.000 . . . . . . . 32 ASP HN . 27512 1 121 . 1 1 36 36 ASP CA C 13 57.711 0.000 . . . . . . . 32 ASP CA . 27512 1 122 . 1 1 36 36 ASP CB C 13 41.514 0.000 . . . . . . . 32 ASP CB . 27512 1 123 . 1 1 36 36 ASP N N 15 120.003 0.000 . . . . . . . 32 ASP N . 27512 1 124 . 1 1 37 37 LYS H H 1 7.488 0.000 . . . . . . . 33 LYS HN . 27512 1 125 . 1 1 37 37 LYS CA C 13 58.340 0.000 . . . . . . . 33 LYS CA . 27512 1 126 . 1 1 37 37 LYS CB C 13 34.043 0.000 . . . . . . . 33 LYS CB . 27512 1 127 . 1 1 37 37 LYS N N 15 115.636 0.000 . . . . . . . 33 LYS N . 27512 1 128 . 1 1 38 38 GLU H H 1 8.735 0.000 . . . . . . . 34 GLU HN . 27512 1 129 . 1 1 38 38 GLU CA C 13 55.653 0.000 . . . . . . . 34 GLU CA . 27512 1 130 . 1 1 38 38 GLU CB C 13 33.357 0.000 . . . . . . . 34 GLU CB . 27512 1 131 . 1 1 38 38 GLU N N 15 114.519 0.000 . . . . . . . 34 GLU N . 27512 1 132 . 1 1 39 39 GLY H H 1 8.502 0.000 . . . . . . . 35 GLY HN . 27512 1 133 . 1 1 39 39 GLY CA C 13 46.163 0.000 . . . . . . . 35 GLY CA . 27512 1 134 . 1 1 39 39 GLY N N 15 108.933 0.000 . . . . . . . 35 GLY N . 27512 1 135 . 1 1 40 40 ILE H H 1 6.175 0.000 . . . . . . . 36 ILE HN . 27512 1 136 . 1 1 40 40 ILE CA C 13 58.242 0.000 . . . . . . . 36 ILE CA . 27512 1 137 . 1 1 40 40 ILE CB C 13 40.853 0.000 . . . . . . . 36 ILE CB . 27512 1 138 . 1 1 40 40 ILE N N 15 120.511 0.000 . . . . . . . 36 ILE N . 27512 1 139 . 1 1 42 42 PRO CA C 13 66.286 0.000 . . . . . . . 38 PRO CA . 27512 1 140 . 1 1 42 42 PRO CB C 13 32.900 0.000 . . . . . . . 38 PRO CB . 27512 1 141 . 1 1 43 43 ASP H H 1 8.544 0.000 . . . . . . . 39 ASP HN . 27512 1 142 . 1 1 43 43 ASP CA C 13 56.110 0.000 . . . . . . . 39 ASP CA . 27512 1 143 . 1 1 43 43 ASP CB C 13 39.989 0.000 . . . . . . . 39 ASP CB . 27512 1 144 . 1 1 43 43 ASP N N 15 113.706 0.000 . . . . . . . 39 ASP N . 27512 1 145 . 1 1 44 44 GLN H H 1 7.815 0.000 . . . . . . . 40 GLN HN . 27512 1 146 . 1 1 44 44 GLN CA C 13 55.767 0.000 . . . . . . . 40 GLN CA . 27512 1 147 . 1 1 44 44 GLN CB C 13 30.099 0.000 . . . . . . . 40 GLN CB . 27512 1 148 . 1 1 44 44 GLN N N 15 116.956 0.000 . . . . . . . 40 GLN N . 27512 1 149 . 1 1 45 45 GLN H H 1 7.482 0.000 . . . . . . . 41 GLN HN . 27512 1 150 . 1 1 45 45 GLN CA C 13 56.854 0.000 . . . . . . . 41 GLN CA . 27512 1 151 . 1 1 45 45 GLN CB C 13 31.528 0.000 . . . . . . . 41 GLN CB . 27512 1 152 . 1 1 45 45 GLN N N 15 118.074 0.000 . . . . . . . 41 GLN N . 27512 1 153 . 1 1 46 46 ARG H H 1 8.508 0.000 . . . . . . . 42 ARG HN . 27512 1 154 . 1 1 46 46 ARG CA C 13 55.253 0.000 . . . . . . . 42 ARG CA . 27512 1 155 . 1 1 46 46 ARG CB C 13 31.757 0.000 . . . . . . . 42 ARG CB . 27512 1 156 . 1 1 46 46 ARG N N 15 123.152 0.000 . . . . . . . 42 ARG N . 27512 1 157 . 1 1 47 47 LEU H H 1 8.793 0.000 . . . . . . . 43 LEU HN . 27512 1 158 . 1 1 47 47 LEU CA C 13 53.252 0.000 . . . . . . . 43 LEU CA . 27512 1 159 . 1 1 47 47 LEU CB C 13 45.877 0.000 . . . . . . . 43 LEU CB . 27512 1 160 . 1 1 47 47 LEU N N 15 124.472 0.000 . . . . . . . 43 LEU N . 27512 1 161 . 1 1 48 48 ILE H H 1 9.149 0.000 . . . . . . . 44 ILE HN . 27512 1 162 . 1 1 48 48 ILE CA C 13 59.083 0.000 . . . . . . . 44 ILE CA . 27512 1 163 . 1 1 48 48 ILE CB C 13 41.361 0.000 . . . . . . . 44 ILE CB . 27512 1 164 . 1 1 48 48 ILE N N 15 122.644 0.000 . . . . . . . 44 ILE N . 27512 1 165 . 1 1 49 49 PHE H H 1 8.859 0.000 . . . . . . . 45 PHE HN . 27512 1 166 . 1 1 49 49 PHE CA C 13 43.705 0.000 . . . . . . . 45 PHE CA . 27512 1 167 . 1 1 49 49 PHE CB C 13 56.739 0.000 . . . . . . . 45 PHE CB . 27512 1 168 . 1 1 49 49 PHE N N 15 125.081 0.000 . . . . . . . 45 PHE N . 27512 1 169 . 1 1 50 50 ALA H H 1 9.005 0.000 . . . . . . . 46 ALA HN . 27512 1 170 . 1 1 50 50 ALA CA C 13 52.852 0.000 . . . . . . . 46 ALA CA . 27512 1 171 . 1 1 50 50 ALA CB C 13 16.550 0.000 . . . . . . . 46 ALA CB . 27512 1 172 . 1 1 50 50 ALA N N 15 133.003 0.000 . . . . . . . 46 ALA N . 27512 1 173 . 1 1 51 51 GLY H H 1 8.093 0.000 . . . . . . . 47 GLY HN . 27512 1 174 . 1 1 51 51 GLY CA C 13 45.477 0.000 . . . . . . . 47 GLY CA . 27512 1 175 . 1 1 51 51 GLY N N 15 128.534 0.000 . . . . . . . 47 GLY N . 27512 1 176 . 1 1 52 52 LYS H H 1 7.988 0.000 . . . . . . . 48 LYS HN . 27512 1 177 . 1 1 52 52 LYS CA C 13 54.681 0.000 . . . . . . . 48 LYS CA . 27512 1 178 . 1 1 52 52 LYS CB C 13 34.386 0.000 . . . . . . . 48 LYS CB . 27512 1 179 . 1 1 52 52 LYS N N 15 122.034 0.000 . . . . . . . 48 LYS N . 27512 1 180 . 1 1 53 53 GLN H H 1 8.650 0.000 . . . . . . . 49 GLN HN . 27512 1 181 . 1 1 53 53 GLN CA C 13 56.282 0.000 . . . . . . . 49 GLN CA . 27512 1 182 . 1 1 53 53 GLN CB C 13 29.070 0.000 . . . . . . . 49 GLN CB . 27512 1 183 . 1 1 53 53 GLN N N 15 123.253 0.000 . . . . . . . 49 GLN N . 27512 1 184 . 1 1 54 54 LEU H H 1 8.570 0.000 . . . . . . . 50 LEU HN . 27512 1 185 . 1 1 54 54 LEU CA C 13 54.510 0.000 . . . . . . . 50 LEU CA . 27512 1 186 . 1 1 54 54 LEU CB C 13 41.532 0.000 . . . . . . . 50 LEU CB . 27512 1 187 . 1 1 54 54 LEU N N 15 125.894 0.000 . . . . . . . 50 LEU N . 27512 1 188 . 1 1 55 55 GLU H H 1 8.409 0.000 . . . . . . . 51 GLU HN . 27512 1 189 . 1 1 55 55 GLU CA C 13 56.225 0.000 . . . . . . . 51 GLU CA . 27512 1 190 . 1 1 55 55 GLU CB C 13 31.928 0.000 . . . . . . . 51 GLU CB . 27512 1 191 . 1 1 55 55 GLU N N 15 123.253 0.000 . . . . . . . 51 GLU N . 27512 1 192 . 1 1 56 56 ASP H H 1 8.167 0.000 . . . . . . . 52 ASP HN . 27512 1 193 . 1 1 56 56 ASP CA C 13 56.557 0.000 . . . . . . . 52 ASP CA . 27512 1 194 . 1 1 56 56 ASP CB C 13 41.093 0.000 . . . . . . . 52 ASP CB . 27512 1 195 . 1 1 56 56 ASP N N 15 120.511 0.000 . . . . . . . 52 ASP N . 27512 1 196 . 1 1 57 57 GLY H H 1 7.831 0.000 . . . . . . . 53 GLY HN . 27512 1 197 . 1 1 57 57 GLY CA C 13 45.485 0.122 . . . . . . . 53 GLY CA . 27512 1 198 . 1 1 57 57 GLY N N 15 109.672 0.000 . . . . . . . 53 GLY N . 27512 1 199 . 1 1 58 58 ARG H H 1 7.477 0.000 . . . . . . . 54 ARG HN . 27512 1 200 . 1 1 58 58 ARG CA C 13 54.510 0.000 . . . . . . . 54 ARG CA . 27512 1 201 . 1 1 58 58 ARG CB C 13 32.786 0.000 . . . . . . . 54 ARG CB . 27512 1 202 . 1 1 58 58 ARG N N 15 119.394 0.000 . . . . . . . 54 ARG N . 27512 1 203 . 1 1 59 59 THR H H 1 8.850 0.000 . . . . . . . 55 THR HN . 27512 1 204 . 1 1 59 59 THR CA C 13 60.055 0.000 . . . . . . . 55 THR CA . 27512 1 205 . 1 1 59 59 THR CB C 13 72.575 0.000 . . . . . . . 55 THR CB . 27512 1 206 . 1 1 59 59 THR N N 15 108.933 0.000 . . . . . . . 55 THR N . 27512 1 207 . 1 1 60 60 LEU H H 1 8.208 0.000 . . . . . . . 56 LEU HN . 27512 1 208 . 1 1 60 60 LEU CA C 13 58.855 0.000 . . . . . . . 56 LEU CA . 27512 1 209 . 1 1 60 60 LEU CB C 13 40.503 0.000 . . . . . . . 56 LEU CB . 27512 1 210 . 1 1 60 60 LEU N N 15 117.972 0.000 . . . . . . . 56 LEU N . 27512 1 211 . 1 1 61 61 SER H H 1 8.391 0.000 . . . . . . . 57 SER HN . 27512 1 212 . 1 1 61 61 SER CA C 13 61.313 0.000 . . . . . . . 57 SER CA . 27512 1 213 . 1 1 61 61 SER CB C 13 62.742 0.000 . . . . . . . 57 SER CB . 27512 1 214 . 1 1 61 61 SER N N 15 113.402 0.000 . . . . . . . 57 SER N . 27512 1 215 . 1 1 62 62 ASP H H 1 7.964 0.000 . . . . . . . 58 ASP HN . 27512 1 216 . 1 1 62 62 ASP CA C 13 57.711 0.000 . . . . . . . 58 ASP CA . 27512 1 217 . 1 1 62 62 ASP CB C 13 40.389 0.000 . . . . . . . 58 ASP CB . 27512 1 218 . 1 1 62 62 ASP N N 15 124.675 0.000 . . . . . . . 58 ASP N . 27512 1 219 . 1 1 63 63 TYR H H 1 7.263 0.000 . . . . . . . 59 TYR HN . 27512 1 220 . 1 1 63 63 TYR CA C 13 58.569 0.000 . . . . . . . 59 TYR CA . 27512 1 221 . 1 1 63 63 TYR CB C 13 40.103 0.000 . . . . . . . 59 TYR CB . 27512 1 222 . 1 1 63 63 TYR N N 15 115.839 0.000 . . . . . . . 59 TYR N . 27512 1 223 . 1 1 64 64 ASN H H 1 8.164 0.000 . . . . . . . 60 ASN HN . 27512 1 224 . 1 1 64 64 ASN CA C 13 54.453 0.000 . . . . . . . 60 ASN CA . 27512 1 225 . 1 1 64 64 ASN CB C 13 37.531 0.000 . . . . . . . 60 ASN CB . 27512 1 226 . 1 1 64 64 ASN N N 15 116.042 0.000 . . . . . . . 60 ASN N . 27512 1 227 . 1 1 65 65 ILE H H 1 7.297 0.000 . . . . . . . 61 ILE HN . 27512 1 228 . 1 1 65 65 ILE CA C 13 62.628 0.000 . . . . . . . 61 ILE CA . 27512 1 229 . 1 1 65 65 ILE CB C 13 36.787 0.000 . . . . . . . 61 ILE CB . 27512 1 230 . 1 1 65 65 ILE N N 15 119.089 0.000 . . . . . . . 61 ILE N . 27512 1 231 . 1 1 66 66 GLN H H 1 7.643 0.000 . . . . . . . 62 GLN HN . 27512 1 232 . 1 1 66 66 GLN CA C 13 53.881 0.000 . . . . . . . 62 GLN CA . 27512 1 233 . 1 1 66 66 GLN CB C 13 31.871 0.000 . . . . . . . 62 GLN CB . 27512 1 234 . 1 1 66 66 GLN N N 15 124.878 0.000 . . . . . . . 62 GLN N . 27512 1 235 . 1 1 67 67 LYS H H 1 8.475 0.000 . . . . . . . 63 LYS HN . 27512 1 236 . 1 1 67 67 LYS CA C 13 58.283 0.000 . . . . . . . 63 LYS CA . 27512 1 237 . 1 1 67 67 LYS CB C 13 32.671 0.000 . . . . . . . 63 LYS CB . 27512 1 238 . 1 1 67 67 LYS N N 15 120.308 0.000 . . . . . . . 63 LYS N . 27512 1 239 . 1 1 68 68 GLU H H 1 9.279 0.000 . . . . . . . 64 GLU HN . 27512 1 240 . 1 1 68 68 GLU CA C 13 58.740 0.000 . . . . . . . 64 GLU CA . 27512 1 241 . 1 1 68 68 GLU CB C 13 26.097 0.000 . . . . . . . 64 GLU CB . 27512 1 242 . 1 1 68 68 GLU N N 15 115.027 0.000 . . . . . . . 64 GLU N . 27512 1 243 . 1 1 69 69 SER H H 1 7.707 0.000 . . . . . . . 65 SER HN . 27512 1 244 . 1 1 69 69 SER CA C 13 61.370 0.000 . . . . . . . 65 SER CA . 27512 1 245 . 1 1 69 69 SER CB C 13 65.143 0.000 . . . . . . . 65 SER CB . 27512 1 246 . 1 1 69 69 SER N N 15 115.128 0.000 . . . . . . . 65 SER N . 27512 1 247 . 1 1 70 70 THR H H 1 8.701 0.000 . . . . . . . 66 THR HN . 27512 1 248 . 1 1 70 70 THR CA C 13 62.685 0.000 . . . . . . . 66 THR CA . 27512 1 249 . 1 1 70 70 THR CB C 13 70.577 0.000 . . . . . . . 66 THR CB . 27512 1 250 . 1 1 70 70 THR N N 15 117.566 0.000 . . . . . . . 66 THR N . 27512 1 251 . 1 1 71 71 LEU H H 1 9.433 0.000 . . . . . . . 67 LEU HN . 27512 1 252 . 1 1 71 71 LEU CA C 13 54.167 0.000 . . . . . . . 67 LEU CA . 27512 1 253 . 1 1 71 71 LEU CB C 13 44.677 0.000 . . . . . . . 67 LEU CB . 27512 1 254 . 1 1 71 71 LEU N N 15 128.027 0.000 . . . . . . . 67 LEU N . 27512 1 255 . 1 1 72 72 HIS H H 1 9.226 0.000 . . . . . . . 68 HIS HN . 27512 1 256 . 1 1 72 72 HIS CA C 13 56.396 0.000 . . . . . . . 68 HIS CA . 27512 1 257 . 1 1 72 72 HIS CB C 13 32.614 0.000 . . . . . . . 68 HIS CB . 27512 1 258 . 1 1 72 72 HIS N N 15 119.800 0.000 . . . . . . . 68 HIS N . 27512 1 259 . 1 1 73 73 LEU H H 1 8.315 0.000 . . . . . . . 69 LEU HN . 27512 1 260 . 1 1 73 73 LEU CA C 13 54.052 0.000 . . . . . . . 69 LEU CA . 27512 1 261 . 1 1 73 73 LEU CB C 13 44.334 0.000 . . . . . . . 69 LEU CB . 27512 1 262 . 1 1 73 73 LEU N N 15 123.964 0.000 . . . . . . . 69 LEU N . 27512 1 263 . 1 1 74 74 VAL H H 1 9.170 0.000 . . . . . . . 70 VAL HN . 27512 1 264 . 1 1 74 74 VAL CA C 13 60.855 0.000 . . . . . . . 70 VAL CA . 27512 1 265 . 1 1 74 74 VAL CB C 13 34.901 0.000 . . . . . . . 70 VAL CB . 27512 1 266 . 1 1 74 74 VAL N N 15 126.706 0.000 . . . . . . . 70 VAL N . 27512 1 267 . 1 1 75 75 LEU H H 1 8.088 0.000 . . . . . . . 71 LEU HN . 27512 1 268 . 1 1 75 75 LEU CA C 13 54.167 0.000 . . . . . . . 71 LEU CA . 27512 1 269 . 1 1 75 75 LEU CB C 13 42.962 0.000 . . . . . . . 71 LEU CB . 27512 1 270 . 1 1 75 75 LEU N N 15 123.253 0.000 . . . . . . . 71 LEU N . 27512 1 271 . 1 1 76 76 ARG H H 1 8.605 0.000 . . . . . . . 72 ARG HN . 27512 1 272 . 1 1 76 76 ARG CA C 13 55.996 0.000 . . . . . . . 72 ARG CA . 27512 1 273 . 1 1 76 76 ARG CB C 13 31.185 0.000 . . . . . . . 72 ARG CB . 27512 1 274 . 1 1 76 76 ARG N N 15 123.761 0.000 . . . . . . . 72 ARG N . 27512 1 275 . 1 1 77 77 LEU H H 1 8.346 0.000 . . . . . . . 73 LEU HN . 27512 1 276 . 1 1 77 77 LEU CA C 13 55.424 0.000 . . . . . . . 73 LEU CA . 27512 1 277 . 1 1 77 77 LEU CB C 13 42.561 0.000 . . . . . . . 73 LEU CB . 27512 1 278 . 1 1 77 77 LEU N N 15 125.183 0.000 . . . . . . . 73 LEU N . 27512 1 279 . 1 1 78 78 ARG H H 1 7.852 0.000 . . . . . . . 74 ARG HN . 27512 1 280 . 1 1 78 78 ARG CA C 13 57.701 0.000 . . . . . . . 74 ARG CA . 27512 1 281 . 1 1 78 78 ARG CB C 13 32.007 0.000 . . . . . . . 74 ARG CB . 27512 1 282 . 1 1 78 78 ARG N N 15 125.995 0.000 . . . . . . . 74 ARG N . 27512 1 stop_ save_