data_27451 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27451 _Entry.Title ; Backbone 1H, 15N, 13C chemical shifts for Repressor of Primer (Rop) variant IVVA ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-04-15 _Entry.Accession_date 2018-04-15 _Entry.Last_release_date 2018-04-16 _Entry.Original_release_date 2018-04-16 _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 David Bowles . P. . . 27451 2 Chunhua Yuan . . . . 27451 3 Jason Lavinder . . . . 27451 4 Thomas Magliery . J. . . 27451 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27451 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 183 27451 '15N chemical shifts' 62 27451 '1H chemical shifts' 62 27451 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 . . 2018-09-18 . original BMRB . 27451 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 27449 'AV Rop' 27451 BMRB 27450 'WT Rop' 27451 stop_ save_ ############### # Citations # ############### save_Citation_1 _Citation.Sf_category citations _Citation.Sf_framecode Citation_1 _Citation.Entry_ID 27451 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 30159810 _Citation.Full_citation . _Citation.Title ; Resonance assignments of wild-type and two cysteine-free variants of the four-helix bundle protein, Rop ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biomol. NMR Assignments' _Citation.Journal_name_full . _Citation.Journal_volume 12 _Citation.Journal_issue 2 _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 345 _Citation.Page_last 350 _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 David Bowles . P. . . 27451 1 2 Chunhua Yuan . . . . 27451 1 3 Kimberly Stephany . . . . 27451 1 4 Jason Lavinder . J. . . 27451 1 5 Alexandar Hansen . L. . . 27451 1 6 Thomas Magliery . J. . . 27451 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Four-heix bunde' 27451 1 NMR 27451 1 Rop 27451 1 'backbone assignment' 27451 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27451 _Assembly.ID 1 _Assembly.Name 'IVVA Rop' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'IVVA Rop monomer' 1 $IVVA_Rop A . yes native no no . . . 27451 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_IVVA_Rop _Entity.Sf_category entity _Entity.Sf_framecode IVVA_Rop _Entity.Entry_ID 27451 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name IVVA_Rop _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 ; MTKQEKTALNMARFIRSQVL TLLEKLNELDADEQADIAES VHDHADELYRSVLARFGDDG ENL ; _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 63 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MET . 27451 1 2 . THR . 27451 1 3 . LYS . 27451 1 4 . GLN . 27451 1 5 . GLU . 27451 1 6 . LYS . 27451 1 7 . THR . 27451 1 8 . ALA . 27451 1 9 . LEU . 27451 1 10 . ASN . 27451 1 11 . MET . 27451 1 12 . ALA . 27451 1 13 . ARG . 27451 1 14 . PHE . 27451 1 15 . ILE . 27451 1 16 . ARG . 27451 1 17 . SER . 27451 1 18 . GLN . 27451 1 19 . VAL . 27451 1 20 . LEU . 27451 1 21 . THR . 27451 1 22 . LEU . 27451 1 23 . LEU . 27451 1 24 . GLU . 27451 1 25 . LYS . 27451 1 26 . LEU . 27451 1 27 . ASN . 27451 1 28 . GLU . 27451 1 29 . LEU . 27451 1 30 . ASP . 27451 1 31 . ALA . 27451 1 32 . ASP . 27451 1 33 . GLU . 27451 1 34 . GLN . 27451 1 35 . ALA . 27451 1 36 . ASP . 27451 1 37 . ILE . 27451 1 38 . ALA . 27451 1 39 . GLU . 27451 1 40 . SER . 27451 1 41 . VAL . 27451 1 42 . HIS . 27451 1 43 . ASP . 27451 1 44 . HIS . 27451 1 45 . ALA . 27451 1 46 . ASP . 27451 1 47 . GLU . 27451 1 48 . LEU . 27451 1 49 . TYR . 27451 1 50 . ARG . 27451 1 51 . SER . 27451 1 52 . VAL . 27451 1 53 . LEU . 27451 1 54 . ALA . 27451 1 55 . ARG . 27451 1 56 . PHE . 27451 1 57 . GLY . 27451 1 58 . ASP . 27451 1 59 . ASP . 27451 1 60 . GLY . 27451 1 61 . GLU . 27451 1 62 . ASN . 27451 1 63 . LEU . 27451 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 27451 1 . THR 2 2 27451 1 . LYS 3 3 27451 1 . GLN 4 4 27451 1 . GLU 5 5 27451 1 . LYS 6 6 27451 1 . THR 7 7 27451 1 . ALA 8 8 27451 1 . LEU 9 9 27451 1 . ASN 10 10 27451 1 . MET 11 11 27451 1 . ALA 12 12 27451 1 . ARG 13 13 27451 1 . PHE 14 14 27451 1 . ILE 15 15 27451 1 . ARG 16 16 27451 1 . SER 17 17 27451 1 . GLN 18 18 27451 1 . VAL 19 19 27451 1 . LEU 20 20 27451 1 . THR 21 21 27451 1 . LEU 22 22 27451 1 . LEU 23 23 27451 1 . GLU 24 24 27451 1 . LYS 25 25 27451 1 . LEU 26 26 27451 1 . ASN 27 27 27451 1 . GLU 28 28 27451 1 . LEU 29 29 27451 1 . ASP 30 30 27451 1 . ALA 31 31 27451 1 . ASP 32 32 27451 1 . GLU 33 33 27451 1 . GLN 34 34 27451 1 . ALA 35 35 27451 1 . ASP 36 36 27451 1 . ILE 37 37 27451 1 . ALA 38 38 27451 1 . GLU 39 39 27451 1 . SER 40 40 27451 1 . VAL 41 41 27451 1 . HIS 42 42 27451 1 . ASP 43 43 27451 1 . HIS 44 44 27451 1 . ALA 45 45 27451 1 . ASP 46 46 27451 1 . GLU 47 47 27451 1 . LEU 48 48 27451 1 . TYR 49 49 27451 1 . ARG 50 50 27451 1 . SER 51 51 27451 1 . VAL 52 52 27451 1 . LEU 53 53 27451 1 . ALA 54 54 27451 1 . ARG 55 55 27451 1 . PHE 56 56 27451 1 . GLY 57 57 27451 1 . ASP 58 58 27451 1 . ASP 59 59 27451 1 . GLY 60 60 27451 1 . GLU 61 61 27451 1 . ASN 62 62 27451 1 . LEU 63 63 27451 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 27451 _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 $IVVA_Rop . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli . . . . . . . . . . . . . 27451 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 27451 _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 $IVVA_Rop . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pmR-IVVARop . . . 27451 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27451 _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 'IVVA Rop' '[U-100% 13C; U-100% 15N]' . . 1 $IVVA_Rop . . 1.35 1.2 1.5 mM . . . . 27451 1 2 'sodium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 27451 1 3 'sodium chloride' 'natural abundance' . . . . . . 300 . . mM . . . . 27451 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 27451 _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' 1.2 . M 27451 1 pH 6.3 . pH 27451 1 pressure 1 . atm 27451 1 temperature 298 . K 27451 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 27451 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 27451 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 27451 1 stop_ save_ save_NMRDraw _Software.Sf_category software _Software.Sf_framecode NMRDraw _Software.Entry_ID 27451 _Software.ID 2 _Software.Type . _Software.Name NMRDraw _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 27451 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 27451 2 processing 27451 2 refinement 27451 2 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 27451 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _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 27451 _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 DMX . 600 . . . 27451 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 27451 _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 HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27451 1 2 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27451 1 3 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27451 1 4 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27451 1 5 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27451 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 27451 _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 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 27451 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 27451 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 27451 1 P 31 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.404808636 . . . . . 27451 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 27451 _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 HNCO' . . . 27451 1 2 '3D HNCA' . . . 27451 1 3 '3D HN(CO)CA' . . . 27451 1 4 '3D HNCACB' . . . 27451 1 5 '3D CBCA(CO)NH' . . . 27451 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 2 2 THR H H 1 8.653 0.02 . 1 . . . . . 2 THR H . 27451 1 2 . 1 1 2 2 THR C C 13 175.365 0.20 . 1 . . . . . 2 THR C . 27451 1 3 . 1 1 2 2 THR CA C 13 61.882 0.02 . 1 . . . . . 2 THR CA . 27451 1 4 . 1 1 2 2 THR CB C 13 70.716 0.02 . 1 . . . . . 2 THR CB . 27451 1 5 . 1 1 2 2 THR N N 15 113.913 0.20 . 1 . . . . . 2 THR N . 27451 1 6 . 1 1 3 3 LYS H H 1 8.798 0.02 . 1 . . . . . 3 LYS H . 27451 1 7 . 1 1 3 3 LYS C C 13 178.714 0.20 . 1 . . . . . 3 LYS C . 27451 1 8 . 1 1 3 3 LYS CA C 13 59.174 0.02 . 1 . . . . . 3 LYS CA . 27451 1 9 . 1 1 3 3 LYS CB C 13 32.167 0.02 . 1 . . . . . 3 LYS CB . 27451 1 10 . 1 1 3 3 LYS N N 15 122.186 0.20 . 1 . . . . . 3 LYS N . 27451 1 11 . 1 1 4 4 GLN H H 1 8.403 0.02 . 1 . . . . . 4 GLN H . 27451 1 12 . 1 1 4 4 GLN C C 13 178.530 0.20 . 1 . . . . . 4 GLN C . 27451 1 13 . 1 1 4 4 GLN CA C 13 59.082 0.02 . 1 . . . . . 4 GLN CA . 27451 1 14 . 1 1 4 4 GLN CB C 13 28.599 0.02 . 1 . . . . . 4 GLN CB . 27451 1 15 . 1 1 4 4 GLN N N 15 119.349 0.20 . 1 . . . . . 4 GLN N . 27451 1 16 . 1 1 5 5 GLU H H 1 7.881 0.02 . 1 . . . . . 5 GLU H . 27451 1 17 . 1 1 5 5 GLU C C 13 177.767 0.20 . 1 . . . . . 5 GLU C . 27451 1 18 . 1 1 5 5 GLU CA C 13 58.946 0.02 . 1 . . . . . 5 GLU CA . 27451 1 19 . 1 1 5 5 GLU CB C 13 29.140 0.02 . 1 . . . . . 5 GLU CB . 27451 1 20 . 1 1 5 5 GLU N N 15 121.516 0.20 . 1 . . . . . 5 GLU N . 27451 1 21 . 1 1 6 6 LYS H H 1 8.100 0.02 . 1 . . . . . 6 LYS H . 27451 1 22 . 1 1 6 6 LYS C C 13 178.854 0.20 . 1 . . . . . 6 LYS C . 27451 1 23 . 1 1 6 6 LYS CA C 13 58.692 0.02 . 1 . . . . . 6 LYS CA . 27451 1 24 . 1 1 6 6 LYS CB C 13 31.914 0.02 . 1 . . . . . 6 LYS CB . 27451 1 25 . 1 1 6 6 LYS N N 15 118.976 0.20 . 1 . . . . . 6 LYS N . 27451 1 26 . 1 1 7 7 THR H H 1 8.144 0.02 . 1 . . . . . 7 THR H . 27451 1 27 . 1 1 7 7 THR C C 13 176.115 0.20 . 1 . . . . . 7 THR C . 27451 1 28 . 1 1 7 7 THR CA C 13 65.947 0.02 . 1 . . . . . 7 THR CA . 27451 1 29 . 1 1 7 7 THR CB C 13 68.882 0.02 . 1 . . . . . 7 THR CB . 27451 1 30 . 1 1 7 7 THR N N 15 116.032 0.20 . 1 . . . . . 7 THR N . 27451 1 31 . 1 1 8 8 ALA H H 1 7.783 0.02 . 1 . . . . . 8 ALA H . 27451 1 32 . 1 1 8 8 ALA C C 13 178.531 0.20 . 1 . . . . . 8 ALA C . 27451 1 33 . 1 1 8 8 ALA CA C 13 55.464 0.02 . 1 . . . . . 8 ALA CA . 27451 1 34 . 1 1 8 8 ALA CB C 13 17.139 0.02 . 1 . . . . . 8 ALA CB . 27451 1 35 . 1 1 8 8 ALA N N 15 123.765 0.20 . 1 . . . . . 8 ALA N . 27451 1 36 . 1 1 9 9 LEU H H 1 7.963 0.02 . 1 . . . . . 9 LEU H . 27451 1 37 . 1 1 9 9 LEU C C 13 178.328 0.20 . 1 . . . . . 9 LEU C . 27451 1 38 . 1 1 9 9 LEU CA C 13 58.555 0.02 . 1 . . . . . 9 LEU CA . 27451 1 39 . 1 1 9 9 LEU CB C 13 42.093 0.02 . 1 . . . . . 9 LEU CB . 27451 1 40 . 1 1 9 9 LEU N N 15 118.559 0.20 . 1 . . . . . 9 LEU N . 27451 1 41 . 1 1 10 10 ASN H H 1 8.554 0.02 . 1 . . . . . 10 ASN H . 27451 1 42 . 1 1 10 10 ASN C C 13 178.815 0.20 . 1 . . . . . 10 ASN C . 27451 1 43 . 1 1 10 10 ASN CA C 13 56.148 0.02 . 1 . . . . . 10 ASN CA . 27451 1 44 . 1 1 10 10 ASN CB C 13 37.917 0.02 . 1 . . . . . 10 ASN CB . 27451 1 45 . 1 1 10 10 ASN N N 15 117.715 0.20 . 1 . . . . . 10 ASN N . 27451 1 46 . 1 1 11 11 MET H H 1 8.626 0.02 . 1 . . . . . 11 MET H . 27451 1 47 . 1 1 11 11 MET C C 13 178.099 0.20 . 1 . . . . . 11 MET C . 27451 1 48 . 1 1 11 11 MET CA C 13 59.768 0.02 . 1 . . . . . 11 MET CA . 27451 1 49 . 1 1 11 11 MET CB C 13 33.815 0.02 . 1 . . . . . 11 MET CB . 27451 1 50 . 1 1 11 11 MET N N 15 120.426 0.20 . 1 . . . . . 11 MET N . 27451 1 51 . 1 1 12 12 ALA H H 1 8.476 0.02 . 1 . . . . . 12 ALA H . 27451 1 52 . 1 1 12 12 ALA C C 13 179.945 0.20 . 1 . . . . . 12 ALA C . 27451 1 53 . 1 1 12 12 ALA CA C 13 55.601 0.02 . 1 . . . . . 12 ALA CA . 27451 1 54 . 1 1 12 12 ALA CB C 13 17.884 0.02 . 1 . . . . . 12 ALA CB . 27451 1 55 . 1 1 12 12 ALA N N 15 121.646 0.20 . 1 . . . . . 12 ALA N . 27451 1 56 . 1 1 13 13 ARG H H 1 8.490 0.02 . 1 . . . . . 13 ARG H . 27451 1 57 . 1 1 13 13 ARG C C 13 178.363 0.20 . 1 . . . . . 13 ARG C . 27451 1 58 . 1 1 13 13 ARG CA C 13 59.961 0.02 . 1 . . . . . 13 ARG CA . 27451 1 59 . 1 1 13 13 ARG CB C 13 30.628 0.02 . 1 . . . . . 13 ARG CB . 27451 1 60 . 1 1 13 13 ARG N N 15 120.374 0.20 . 1 . . . . . 13 ARG N . 27451 1 61 . 1 1 14 14 PHE H H 1 8.484 0.02 . 1 . . . . . 14 PHE H . 27451 1 62 . 1 1 14 14 PHE C C 13 178.208 0.20 . 1 . . . . . 14 PHE C . 27451 1 63 . 1 1 14 14 PHE CA C 13 60.572 0.02 . 1 . . . . . 14 PHE CA . 27451 1 64 . 1 1 14 14 PHE CB C 13 39.379 0.02 . 1 . . . . . 14 PHE CB . 27451 1 65 . 1 1 14 14 PHE N N 15 121.752 0.20 . 1 . . . . . 14 PHE N . 27451 1 66 . 1 1 15 15 ILE H H 1 8.780 0.02 . 1 . . . . . 15 ILE H . 27451 1 67 . 1 1 15 15 ILE C C 13 176.902 0.20 . 1 . . . . . 15 ILE C . 27451 1 68 . 1 1 15 15 ILE CA C 13 66.184 0.02 . 1 . . . . . 15 ILE CA . 27451 1 69 . 1 1 15 15 ILE CB C 13 38.294 0.02 . 1 . . . . . 15 ILE CB . 27451 1 70 . 1 1 15 15 ILE N N 15 119.991 0.20 . 1 . . . . . 15 ILE N . 27451 1 71 . 1 1 16 16 ARG H H 1 7.377 0.02 . 1 . . . . . 16 ARG H . 27451 1 72 . 1 1 16 16 ARG C C 13 177.279 0.20 . 1 . . . . . 16 ARG C . 27451 1 73 . 1 1 16 16 ARG CA C 13 60.719 0.02 . 1 . . . . . 16 ARG CA . 27451 1 74 . 1 1 16 16 ARG CB C 13 30.321 0.02 . 1 . . . . . 16 ARG CB . 27451 1 75 . 1 1 16 16 ARG N N 15 117.660 0.20 . 1 . . . . . 16 ARG N . 27451 1 76 . 1 1 17 17 SER H H 1 7.816 0.02 . 1 . . . . . 17 SER H . 27451 1 77 . 1 1 17 17 SER C C 13 177.145 0.20 . 1 . . . . . 17 SER C . 27451 1 78 . 1 1 17 17 SER CA C 13 61.529 0.02 . 1 . . . . . 17 SER CA . 27451 1 79 . 1 1 17 17 SER CB C 13 63.041 0.02 . 1 . . . . . 17 SER CB . 27451 1 80 . 1 1 17 17 SER N N 15 113.561 0.20 . 1 . . . . . 17 SER N . 27451 1 81 . 1 1 18 18 GLN H H 1 8.513 0.02 . 1 . . . . . 18 GLN H . 27451 1 82 . 1 1 18 18 GLN C C 13 178.682 0.20 . 1 . . . . . 18 GLN C . 27451 1 83 . 1 1 18 18 GLN CA C 13 58.546 0.02 . 1 . . . . . 18 GLN CA . 27451 1 84 . 1 1 18 18 GLN CB C 13 28.898 0.02 . 1 . . . . . 18 GLN CB . 27451 1 85 . 1 1 18 18 GLN N N 15 122.427 0.20 . 1 . . . . . 18 GLN N . 27451 1 86 . 1 1 19 19 VAL H H 1 8.371 0.02 . 1 . . . . . 19 VAL H . 27451 1 87 . 1 1 19 19 VAL C C 13 177.042 0.20 . 1 . . . . . 19 VAL C . 27451 1 88 . 1 1 19 19 VAL CA C 13 66.526 0.02 . 1 . . . . . 19 VAL CA . 27451 1 89 . 1 1 19 19 VAL CB C 13 31.205 0.02 . 1 . . . . . 19 VAL CB . 27451 1 90 . 1 1 19 19 VAL N N 15 118.810 0.20 . 1 . . . . . 19 VAL N . 27451 1 91 . 1 1 20 20 LEU H H 1 7.514 0.02 . 1 . . . . . 20 LEU H . 27451 1 92 . 1 1 20 20 LEU C C 13 178.983 0.20 . 1 . . . . . 20 LEU C . 27451 1 93 . 1 1 20 20 LEU CA C 13 58.274 0.02 . 1 . . . . . 20 LEU CA . 27451 1 94 . 1 1 20 20 LEU CB C 13 41.014 0.02 . 1 . . . . . 20 LEU CB . 27451 1 95 . 1 1 20 20 LEU N N 15 120.605 0.20 . 1 . . . . . 20 LEU N . 27451 1 96 . 1 1 21 21 THR H H 1 7.929 0.02 . 1 . . . . . 21 THR H . 27451 1 97 . 1 1 21 21 THR C C 13 176.234 0.20 . 1 . . . . . 21 THR C . 27451 1 98 . 1 1 21 21 THR CA C 13 66.668 0.02 . 1 . . . . . 21 THR CA . 27451 1 99 . 1 1 21 21 THR CB C 13 68.382 0.02 . 1 . . . . . 21 THR CB . 27451 1 100 . 1 1 21 21 THR N N 15 117.131 0.20 . 1 . . . . . 21 THR N . 27451 1 101 . 1 1 22 22 LEU H H 1 8.202 0.02 . 1 . . . . . 22 LEU H . 27451 1 102 . 1 1 22 22 LEU C C 13 177.550 0.20 . 1 . . . . . 22 LEU C . 27451 1 103 . 1 1 22 22 LEU CA C 13 58.009 0.02 . 1 . . . . . 22 LEU CA . 27451 1 104 . 1 1 22 22 LEU CB C 13 40.742 0.02 . 1 . . . . . 22 LEU CB . 27451 1 105 . 1 1 22 22 LEU N N 15 123.280 0.20 . 1 . . . . . 22 LEU N . 27451 1 106 . 1 1 23 23 LEU H H 1 8.712 0.02 . 1 . . . . . 23 LEU H . 27451 1 107 . 1 1 23 23 LEU C C 13 177.895 0.20 . 1 . . . . . 23 LEU C . 27451 1 108 . 1 1 23 23 LEU CA C 13 59.343 0.02 . 1 . . . . . 23 LEU CA . 27451 1 109 . 1 1 23 23 LEU CB C 13 42.107 0.02 . 1 . . . . . 23 LEU CB . 27451 1 110 . 1 1 23 23 LEU N N 15 121.837 0.20 . 1 . . . . . 23 LEU N . 27451 1 111 . 1 1 24 24 GLU H H 1 7.827 0.02 . 1 . . . . . 24 GLU H . 27451 1 112 . 1 1 24 24 GLU C C 13 179.797 0.20 . 1 . . . . . 24 GLU C . 27451 1 113 . 1 1 24 24 GLU CA C 13 59.568 0.02 . 1 . . . . . 24 GLU CA . 27451 1 114 . 1 1 24 24 GLU CB C 13 29.107 0.02 . 1 . . . . . 24 GLU CB . 27451 1 115 . 1 1 24 24 GLU N N 15 118.128 0.20 . 1 . . . . . 24 GLU N . 27451 1 116 . 1 1 25 25 LYS H H 1 8.011 0.02 . 1 . . . . . 25 LYS H . 27451 1 117 . 1 1 25 25 LYS C C 13 179.654 0.20 . 1 . . . . . 25 LYS C . 27451 1 118 . 1 1 25 25 LYS CA C 13 58.488 0.02 . 1 . . . . . 25 LYS CA . 27451 1 119 . 1 1 25 25 LYS CB C 13 31.287 0.02 . 1 . . . . . 25 LYS CB . 27451 1 120 . 1 1 25 25 LYS N N 15 119.782 0.20 . 1 . . . . . 25 LYS N . 27451 1 121 . 1 1 26 26 LEU H H 1 8.921 0.02 . 1 . . . . . 26 LEU H . 27451 1 122 . 1 1 26 26 LEU C C 13 179.134 0.20 . 1 . . . . . 26 LEU C . 27451 1 123 . 1 1 26 26 LEU CA C 13 57.925 0.02 . 1 . . . . . 26 LEU CA . 27451 1 124 . 1 1 26 26 LEU CB C 13 41.039 0.02 . 1 . . . . . 26 LEU CB . 27451 1 125 . 1 1 26 26 LEU N N 15 119.368 0.20 . 1 . . . . . 26 LEU N . 27451 1 126 . 1 1 27 27 ASN H H 1 8.359 0.02 . 1 . . . . . 27 ASN H . 27451 1 127 . 1 1 27 27 ASN C C 13 179.242 0.20 . 1 . . . . . 27 ASN C . 27451 1 128 . 1 1 27 27 ASN CA C 13 56.118 0.02 . 1 . . . . . 27 ASN CA . 27451 1 129 . 1 1 27 27 ASN CB C 13 38.216 0.02 . 1 . . . . . 27 ASN CB . 27451 1 130 . 1 1 27 27 ASN N N 15 118.681 0.20 . 1 . . . . . 27 ASN N . 27451 1 131 . 1 1 28 28 GLU H H 1 7.973 0.02 . 1 . . . . . 28 GLU H . 27451 1 132 . 1 1 28 28 GLU C C 13 177.827 0.20 . 1 . . . . . 28 GLU C . 27451 1 133 . 1 1 28 28 GLU CA C 13 58.864 0.02 . 1 . . . . . 28 GLU CA . 27451 1 134 . 1 1 28 28 GLU CB C 13 29.667 0.02 . 1 . . . . . 28 GLU CB . 27451 1 135 . 1 1 28 28 GLU N N 15 121.797 0.20 . 1 . . . . . 28 GLU N . 27451 1 136 . 1 1 29 29 LEU H H 1 7.345 0.02 . 1 . . . . . 29 LEU H . 27451 1 137 . 1 1 29 29 LEU C C 13 175.627 0.20 . 1 . . . . . 29 LEU C . 27451 1 138 . 1 1 29 29 LEU CA C 13 54.631 0.02 . 1 . . . . . 29 LEU CA . 27451 1 139 . 1 1 29 29 LEU CB C 13 43.249 0.02 . 1 . . . . . 29 LEU CB . 27451 1 140 . 1 1 29 29 LEU N N 15 118.234 0.20 . 1 . . . . . 29 LEU N . 27451 1 141 . 1 1 30 30 ASP H H 1 8.100 0.02 . 1 . . . . . 30 ASP H . 27451 1 142 . 1 1 30 30 ASP C C 13 175.150 0.20 . 1 . . . . . 30 ASP C . 27451 1 143 . 1 1 30 30 ASP CA C 13 55.223 0.02 . 1 . . . . . 30 ASP CA . 27451 1 144 . 1 1 30 30 ASP CB C 13 38.980 0.02 . 1 . . . . . 30 ASP CB . 27451 1 145 . 1 1 30 30 ASP N N 15 118.176 0.20 . 1 . . . . . 30 ASP N . 27451 1 146 . 1 1 31 31 ALA H H 1 7.988 0.02 . 1 . . . . . 31 ALA H . 27451 1 147 . 1 1 31 31 ALA C C 13 176.714 0.20 . 1 . . . . . 31 ALA C . 27451 1 148 . 1 1 31 31 ALA CA C 13 50.129 0.02 . 1 . . . . . 31 ALA CA . 27451 1 149 . 1 1 31 31 ALA CB C 13 17.138 0.02 . 1 . . . . . 31 ALA CB . 27451 1 150 . 1 1 31 31 ALA N N 15 123.213 0.20 . 1 . . . . . 31 ALA N . 27451 1 151 . 1 1 32 32 ASP H H 1 7.953 0.02 . 1 . . . . . 32 ASP H . 27451 1 152 . 1 1 32 32 ASP C C 13 178.027 0.20 . 1 . . . . . 32 ASP C . 27451 1 153 . 1 1 32 32 ASP CA C 13 58.408 0.02 . 1 . . . . . 32 ASP CA . 27451 1 154 . 1 1 32 32 ASP CB C 13 40.487 0.02 . 1 . . . . . 32 ASP CB . 27451 1 155 . 1 1 32 32 ASP N N 15 121.612 0.20 . 1 . . . . . 32 ASP N . 27451 1 156 . 1 1 33 33 GLU H H 1 8.903 0.02 . 1 . . . . . 33 GLU H . 27451 1 157 . 1 1 33 33 GLU C C 13 178.699 0.20 . 1 . . . . . 33 GLU C . 27451 1 158 . 1 1 33 33 GLU CA C 13 59.608 0.02 . 1 . . . . . 33 GLU CA . 27451 1 159 . 1 1 33 33 GLU CB C 13 28.926 0.02 . 1 . . . . . 33 GLU CB . 27451 1 160 . 1 1 33 33 GLU N N 15 119.567 0.20 . 1 . . . . . 33 GLU N . 27451 1 161 . 1 1 34 34 GLN H H 1 7.293 0.02 . 1 . . . . . 34 GLN H . 27451 1 162 . 1 1 34 34 GLN C C 13 177.316 0.20 . 1 . . . . . 34 GLN C . 27451 1 163 . 1 1 34 34 GLN CA C 13 60.542 0.02 . 1 . . . . . 34 GLN CA . 27451 1 164 . 1 1 34 34 GLN CB C 13 27.521 0.02 . 1 . . . . . 34 GLN CB . 27451 1 165 . 1 1 34 34 GLN N N 15 117.724 0.20 . 1 . . . . . 34 GLN N . 27451 1 166 . 1 1 35 35 ALA H H 1 8.879 0.02 . 1 . . . . . 35 ALA H . 27451 1 167 . 1 1 35 35 ALA C C 13 178.932 0.20 . 1 . . . . . 35 ALA C . 27451 1 168 . 1 1 35 35 ALA CA C 13 55.511 0.02 . 1 . . . . . 35 ALA CA . 27451 1 169 . 1 1 35 35 ALA CB C 13 17.689 0.02 . 1 . . . . . 35 ALA CB . 27451 1 170 . 1 1 35 35 ALA N N 15 123.928 0.20 . 1 . . . . . 35 ALA N . 27451 1 171 . 1 1 36 36 ASP H H 1 8.025 0.02 . 1 . . . . . 36 ASP H . 27451 1 172 . 1 1 36 36 ASP C C 13 179.707 0.20 . 1 . . . . . 36 ASP C . 27451 1 173 . 1 1 36 36 ASP CA C 13 57.624 0.02 . 1 . . . . . 36 ASP CA . 27451 1 174 . 1 1 36 36 ASP CB C 13 40.355 0.02 . 1 . . . . . 36 ASP CB . 27451 1 175 . 1 1 36 36 ASP N N 15 118.146 0.20 . 1 . . . . . 36 ASP N . 27451 1 176 . 1 1 37 37 ILE H H 1 7.320 0.02 . 1 . . . . . 37 ILE H . 27451 1 177 . 1 1 37 37 ILE C C 13 178.744 0.20 . 1 . . . . . 37 ILE C . 27451 1 178 . 1 1 37 37 ILE CA C 13 64.890 0.02 . 1 . . . . . 37 ILE CA . 27451 1 179 . 1 1 37 37 ILE CB C 13 38.106 0.02 . 1 . . . . . 37 ILE CB . 27451 1 180 . 1 1 37 37 ILE N N 15 120.063 0.20 . 1 . . . . . 37 ILE N . 27451 1 181 . 1 1 38 38 ALA H H 1 8.762 0.02 . 1 . . . . . 38 ALA H . 27451 1 182 . 1 1 38 38 ALA C C 13 178.724 0.20 . 1 . . . . . 38 ALA C . 27451 1 183 . 1 1 38 38 ALA CA C 13 55.722 0.02 . 1 . . . . . 38 ALA CA . 27451 1 184 . 1 1 38 38 ALA CB C 13 17.754 0.02 . 1 . . . . . 38 ALA CB . 27451 1 185 . 1 1 38 38 ALA N N 15 123.125 0.20 . 1 . . . . . 38 ALA N . 27451 1 186 . 1 1 39 39 GLU H H 1 8.708 0.02 . 1 . . . . . 39 GLU H . 27451 1 187 . 1 1 39 39 GLU C C 13 178.466 0.20 . 1 . . . . . 39 GLU C . 27451 1 188 . 1 1 39 39 GLU CA C 13 60.022 0.02 . 1 . . . . . 39 GLU CA . 27451 1 189 . 1 1 39 39 GLU CB C 13 28.965 0.02 . 1 . . . . . 39 GLU CB . 27451 1 190 . 1 1 39 39 GLU N N 15 120.179 0.20 . 1 . . . . . 39 GLU N . 27451 1 191 . 1 1 40 40 SER H H 1 7.389 0.02 . 1 . . . . . 40 SER H . 27451 1 192 . 1 1 40 40 SER C C 13 178.375 0.20 . 1 . . . . . 40 SER C . 27451 1 193 . 1 1 40 40 SER CA C 13 61.474 0.02 . 1 . . . . . 40 SER CA . 27451 1 194 . 1 1 40 40 SER CB C 13 63.100 0.02 . 1 . . . . . 40 SER CB . 27451 1 195 . 1 1 40 40 SER N N 15 115.253 0.20 . 1 . . . . . 40 SER N . 27451 1 196 . 1 1 41 41 VAL H H 1 8.704 0.02 . 1 . . . . . 41 VAL H . 27451 1 197 . 1 1 41 41 VAL C C 13 177.417 0.20 . 1 . . . . . 41 VAL C . 27451 1 198 . 1 1 41 41 VAL CA C 13 67.310 0.02 . 1 . . . . . 41 VAL CA . 27451 1 199 . 1 1 41 41 VAL CB C 13 29.820 0.02 . 1 . . . . . 41 VAL CB . 27451 1 200 . 1 1 41 41 VAL N N 15 122.009 0.20 . 1 . . . . . 41 VAL N . 27451 1 201 . 1 1 42 42 HIS H H 1 9.030 0.02 . 1 . . . . . 42 HIS H . 27451 1 202 . 1 1 42 42 HIS C C 13 175.985 0.20 . 1 . . . . . 42 HIS C . 27451 1 203 . 1 1 42 42 HIS CA C 13 61.116 0.02 . 1 . . . . . 42 HIS CA . 27451 1 204 . 1 1 42 42 HIS CB C 13 27.842 0.02 . 1 . . . . . 42 HIS CB . 27451 1 205 . 1 1 42 42 HIS N N 15 121.012 0.20 . 1 . . . . . 42 HIS N . 27451 1 206 . 1 1 43 43 ASP H H 1 8.292 0.02 . 1 . . . . . 43 ASP H . 27451 1 207 . 1 1 43 43 ASP C C 13 179.003 0.20 . 1 . . . . . 43 ASP C . 27451 1 208 . 1 1 43 43 ASP CA C 13 57.641 0.02 . 1 . . . . . 43 ASP CA . 27451 1 209 . 1 1 43 43 ASP CB C 13 40.092 0.02 . 1 . . . . . 43 ASP CB . 27451 1 210 . 1 1 43 43 ASP N N 15 120.593 0.20 . 1 . . . . . 43 ASP N . 27451 1 211 . 1 1 44 44 HIS H H 1 8.088 0.02 . 1 . . . . . 44 HIS H . 27451 1 212 . 1 1 44 44 HIS C C 13 176.958 0.20 . 1 . . . . . 44 HIS C . 27451 1 213 . 1 1 44 44 HIS CA C 13 58.000 0.02 . 1 . . . . . 44 HIS CA . 27451 1 214 . 1 1 44 44 HIS CB C 13 30.120 0.02 . 1 . . . . . 44 HIS CB . 27451 1 215 . 1 1 44 44 HIS N N 15 119.983 0.20 . 1 . . . . . 44 HIS N . 27451 1 216 . 1 1 45 45 ALA H H 1 9.451 0.02 . 1 . . . . . 45 ALA H . 27451 1 217 . 1 1 45 45 ALA C C 13 180.349 0.20 . 1 . . . . . 45 ALA C . 27451 1 218 . 1 1 45 45 ALA CA C 13 54.870 0.02 . 1 . . . . . 45 ALA CA . 27451 1 219 . 1 1 45 45 ALA CB C 13 16.972 0.02 . 1 . . . . . 45 ALA CB . 27451 1 220 . 1 1 45 45 ALA N N 15 122.840 0.20 . 1 . . . . . 45 ALA N . 27451 1 221 . 1 1 46 46 ASP H H 1 8.688 0.02 . 1 . . . . . 46 ASP H . 27451 1 222 . 1 1 46 46 ASP C C 13 177.350 0.20 . 1 . . . . . 46 ASP C . 27451 1 223 . 1 1 46 46 ASP CA C 13 58.194 0.02 . 1 . . . . . 46 ASP CA . 27451 1 224 . 1 1 46 46 ASP CB C 13 41.728 0.02 . 1 . . . . . 46 ASP CB . 27451 1 225 . 1 1 46 46 ASP N N 15 122.377 0.20 . 1 . . . . . 46 ASP N . 27451 1 226 . 1 1 47 47 GLU H H 1 7.773 0.02 . 1 . . . . . 47 GLU H . 27451 1 227 . 1 1 47 47 GLU C C 13 179.671 0.20 . 1 . . . . . 47 GLU C . 27451 1 228 . 1 1 47 47 GLU CA C 13 59.818 0.02 . 1 . . . . . 47 GLU CA . 27451 1 229 . 1 1 47 47 GLU CB C 13 29.064 0.02 . 1 . . . . . 47 GLU CB . 27451 1 230 . 1 1 47 47 GLU N N 15 120.877 0.20 . 1 . . . . . 47 GLU N . 27451 1 231 . 1 1 48 48 LEU H H 1 8.230 0.02 . 1 . . . . . 48 LEU H . 27451 1 232 . 1 1 48 48 LEU C C 13 177.217 0.20 . 1 . . . . . 48 LEU C . 27451 1 233 . 1 1 48 48 LEU CA C 13 58.244 0.02 . 1 . . . . . 48 LEU CA . 27451 1 234 . 1 1 48 48 LEU CB C 13 41.025 0.02 . 1 . . . . . 48 LEU CB . 27451 1 235 . 1 1 48 48 LEU N N 15 119.856 0.20 . 1 . . . . . 48 LEU N . 27451 1 236 . 1 1 49 49 TYR H H 1 8.459 0.02 . 1 . . . . . 49 TYR H . 27451 1 237 . 1 1 49 49 TYR C C 13 175.862 0.20 . 1 . . . . . 49 TYR C . 27451 1 238 . 1 1 49 49 TYR CA C 13 61.673 0.02 . 1 . . . . . 49 TYR CA . 27451 1 239 . 1 1 49 49 TYR CB C 13 38.000 0.02 . 1 . . . . . 49 TYR CB . 27451 1 240 . 1 1 49 49 TYR N N 15 119.327 0.20 . 1 . . . . . 49 TYR N . 27451 1 241 . 1 1 50 50 ARG H H 1 8.606 0.02 . 1 . . . . . 50 ARG H . 27451 1 242 . 1 1 50 50 ARG C C 13 179.015 0.20 . 1 . . . . . 50 ARG C . 27451 1 243 . 1 1 50 50 ARG CA C 13 60.214 0.02 . 1 . . . . . 50 ARG CA . 27451 1 244 . 1 1 50 50 ARG CB C 13 29.957 0.02 . 1 . . . . . 50 ARG CB . 27451 1 245 . 1 1 50 50 ARG N N 15 117.055 0.20 . 1 . . . . . 50 ARG N . 27451 1 246 . 1 1 51 51 SER H H 1 7.947 0.02 . 1 . . . . . 51 SER H . 27451 1 247 . 1 1 51 51 SER C C 13 178.328 0.20 . 1 . . . . . 51 SER C . 27451 1 248 . 1 1 51 51 SER CA C 13 61.283 0.02 . 1 . . . . . 51 SER CA . 27451 1 249 . 1 1 51 51 SER CB C 13 64.070 0.02 . 1 . . . . . 51 SER CB . 27451 1 250 . 1 1 51 51 SER N N 15 114.664 0.20 . 1 . . . . . 51 SER N . 27451 1 251 . 1 1 52 52 VAL H H 1 8.477 0.02 . 1 . . . . . 52 VAL H . 27451 1 252 . 1 1 52 52 VAL C C 13 177.168 0.20 . 1 . . . . . 52 VAL C . 27451 1 253 . 1 1 52 52 VAL CA C 13 66.789 0.02 . 1 . . . . . 52 VAL CA . 27451 1 254 . 1 1 52 52 VAL CB C 13 31.563 0.02 . 1 . . . . . 52 VAL CB . 27451 1 255 . 1 1 52 52 VAL N N 15 120.001 0.20 . 1 . . . . . 52 VAL N . 27451 1 256 . 1 1 53 53 LEU H H 1 8.716 0.02 . 1 . . . . . 53 LEU H . 27451 1 257 . 1 1 53 53 LEU C C 13 179.353 0.20 . 1 . . . . . 53 LEU C . 27451 1 258 . 1 1 53 53 LEU CA C 13 58.187 0.02 . 1 . . . . . 53 LEU CA . 27451 1 259 . 1 1 53 53 LEU CB C 13 41.800 0.02 . 1 . . . . . 53 LEU CB . 27451 1 260 . 1 1 53 53 LEU N N 15 122.523 0.20 . 1 . . . . . 53 LEU N . 27451 1 261 . 1 1 54 54 ALA H H 1 7.752 0.02 . 1 . . . . . 54 ALA H . 27451 1 262 . 1 1 54 54 ALA C C 13 178.857 0.20 . 1 . . . . . 54 ALA C . 27451 1 263 . 1 1 54 54 ALA CA C 13 54.530 0.02 . 1 . . . . . 54 ALA CA . 27451 1 264 . 1 1 54 54 ALA CB C 13 17.910 0.02 . 1 . . . . . 54 ALA CB . 27451 1 265 . 1 1 54 54 ALA N N 15 120.363 0.20 . 1 . . . . . 54 ALA N . 27451 1 266 . 1 1 55 55 ARG H H 1 7.265 0.02 . 1 . . . . . 55 ARG H . 27451 1 267 . 1 1 55 55 ARG C C 13 177.640 0.20 . 1 . . . . . 55 ARG C . 27451 1 268 . 1 1 55 55 ARG CA C 13 57.609 0.02 . 1 . . . . . 55 ARG CA . 27451 1 269 . 1 1 55 55 ARG CB C 13 30.724 0.02 . 1 . . . . . 55 ARG CB . 27451 1 270 . 1 1 55 55 ARG N N 15 116.544 0.20 . 1 . . . . . 55 ARG N . 27451 1 271 . 1 1 56 56 PHE H H 1 8.316 0.02 . 1 . . . . . 56 PHE H . 27451 1 272 . 1 1 56 56 PHE C C 13 176.787 0.20 . 1 . . . . . 56 PHE C . 27451 1 273 . 1 1 56 56 PHE CA C 13 56.822 0.02 . 1 . . . . . 56 PHE CA . 27451 1 274 . 1 1 56 56 PHE CB C 13 40.368 0.02 . 1 . . . . . 56 PHE CB . 27451 1 275 . 1 1 56 56 PHE N N 15 114.345 0.20 . 1 . . . . . 56 PHE N . 27451 1 276 . 1 1 57 57 GLY H H 1 8.243 0.02 . 1 . . . . . 57 GLY H . 27451 1 277 . 1 1 57 57 GLY C C 13 172.435 0.20 . 1 . . . . . 57 GLY C . 27451 1 278 . 1 1 57 57 GLY CA C 13 45.357 0.02 . 1 . . . . . 57 GLY CA . 27451 1 279 . 1 1 57 57 GLY N N 15 109.418 0.20 . 1 . . . . . 57 GLY N . 27451 1 280 . 1 1 58 58 ASP H H 1 8.239 0.02 . 1 . . . . . 58 ASP H . 27451 1 281 . 1 1 58 58 ASP C C 13 176.297 0.20 . 1 . . . . . 58 ASP C . 27451 1 282 . 1 1 58 58 ASP CA C 13 53.778 0.02 . 1 . . . . . 58 ASP CA . 27451 1 283 . 1 1 58 58 ASP CB C 13 41.929 0.02 . 1 . . . . . 58 ASP CB . 27451 1 284 . 1 1 58 58 ASP N N 15 118.819 0.20 . 1 . . . . . 58 ASP N . 27451 1 285 . 1 1 59 59 ASP H H 1 8.464 0.02 . 1 . . . . . 59 ASP H . 27451 1 286 . 1 1 59 59 ASP C C 13 177.036 0.20 . 1 . . . . . 59 ASP C . 27451 1 287 . 1 1 59 59 ASP CA C 13 54.576 0.02 . 1 . . . . . 59 ASP CA . 27451 1 288 . 1 1 59 59 ASP CB C 13 41.128 0.02 . 1 . . . . . 59 ASP CB . 27451 1 289 . 1 1 59 59 ASP N N 15 121.529 0.20 . 1 . . . . . 59 ASP N . 27451 1 290 . 1 1 60 60 GLY H H 1 8.454 0.02 . 1 . . . . . 60 GLY H . 27451 1 291 . 1 1 60 60 GLY C C 13 174.406 0.20 . 1 . . . . . 60 GLY C . 27451 1 292 . 1 1 60 60 GLY CA C 13 45.665 0.02 . 1 . . . . . 60 GLY CA . 27451 1 293 . 1 1 60 60 GLY N N 15 109.236 0.20 . 1 . . . . . 60 GLY N . 27451 1 294 . 1 1 61 61 GLU H H 1 8.178 0.02 . 1 . . . . . 61 GLU H . 27451 1 295 . 1 1 61 61 GLU C C 13 176.134 0.20 . 1 . . . . . 61 GLU C . 27451 1 296 . 1 1 61 61 GLU CA C 13 56.689 0.02 . 1 . . . . . 61 GLU CA . 27451 1 297 . 1 1 61 61 GLU CB C 13 30.277 0.02 . 1 . . . . . 61 GLU CB . 27451 1 298 . 1 1 61 61 GLU N N 15 120.170 0.20 . 1 . . . . . 61 GLU N . 27451 1 299 . 1 1 62 62 ASN H H 1 8.482 0.02 . 1 . . . . . 62 ASN H . 27451 1 300 . 1 1 62 62 ASN C C 13 173.932 0.20 . 1 . . . . . 62 ASN C . 27451 1 301 . 1 1 62 62 ASN CA C 13 53.315 0.02 . 1 . . . . . 62 ASN CA . 27451 1 302 . 1 1 62 62 ASN CB C 13 39.060 0.02 . 1 . . . . . 62 ASN CB . 27451 1 303 . 1 1 62 62 ASN N N 15 119.832 0.20 . 1 . . . . . 62 ASN N . 27451 1 304 . 1 1 63 63 LEU H H 1 7.784 0.02 . 1 . . . . . 63 LEU H . 27451 1 305 . 1 1 63 63 LEU CA C 13 56.879 0.02 . 1 . . . . . 63 LEU CA . 27451 1 306 . 1 1 63 63 LEU CB C 13 43.365 0.02 . 1 . . . . . 63 LEU CB . 27451 1 307 . 1 1 63 63 LEU N N 15 111.377 0.20 . 1 . . . . . 63 LEU N . 27451 1 stop_ save_