data_27449 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27449 _Entry.Title ; Backbone 1H, 13, 15N Chemical Shifts for Repressor of Primer (Rop) Variant C38A C52V (Ala-Val) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-04-12 _Entry.Accession_date 2018-04-12 _Entry.Last_release_date 2018-04-13 _Entry.Original_release_date 2018-04-13 _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. . . 27449 2 Chunhua Yuan . . . . 27449 3 Alexandar Hansen . L. . . 27449 4 Kimberly Stephany . . . . 27449 5 Thomas Magliery . J. . . 27449 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Ohio State Chemistry and Biochemistry Department' . 27449 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27449 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 123 27449 '15N chemical shifts' 63 27449 '1H chemical shifts' 63 27449 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 . 27449 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 27450 'WT Rop' 27449 BMRB 27451 'IVVA Rop' 27449 stop_ save_ ############### # Citations # ############### save_Citation_1 _Citation.Sf_category citations _Citation.Sf_framecode Citation_1 _Citation.Entry_ID 27449 _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. . . 27449 1 2 Chunhua Yuan . . . . 27449 1 3 Kimberly Stephany . . . . 27449 1 4 Jason Lavinder . J. . . 27449 1 5 Alexandar Hansen . L. . . 27449 1 6 Thomas Magliery . J. . . 27449 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID NMR 27449 1 Rop 27449 1 backbone 27449 1 'four-helix bundle' 27449 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27449 _Assembly.ID 1 _Assembly.Name 'AV 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 'AV Rop monomer' 1 $AV_Rop A . yes native no no . . . 27449 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_AV_Rop _Entity.Sf_category entity _Entity.Sf_framecode AV_Rop _Entity.Entry_ID 27449 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name AV_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 ; GTKQEKTALNMARFIRSQTL TLLEKLNELDADEQADIAES LHDHADELYRSVLARFGDDG 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 'C38A; C52V' _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 . GLY . 27449 1 2 . THR . 27449 1 3 . LYS . 27449 1 4 . GLN . 27449 1 5 . GLU . 27449 1 6 . LYS . 27449 1 7 . THR . 27449 1 8 . ALA . 27449 1 9 . LEU . 27449 1 10 . ASN . 27449 1 11 . MET . 27449 1 12 . ALA . 27449 1 13 . ARG . 27449 1 14 . PHE . 27449 1 15 . ILE . 27449 1 16 . ARG . 27449 1 17 . SER . 27449 1 18 . GLN . 27449 1 19 . THR . 27449 1 20 . LEU . 27449 1 21 . THR . 27449 1 22 . LEU . 27449 1 23 . LEU . 27449 1 24 . GLU . 27449 1 25 . LYS . 27449 1 26 . LEU . 27449 1 27 . ASN . 27449 1 28 . GLU . 27449 1 29 . LEU . 27449 1 30 . ASP . 27449 1 31 . ALA . 27449 1 32 . ASP . 27449 1 33 . GLU . 27449 1 34 . GLN . 27449 1 35 . ALA . 27449 1 36 . ASP . 27449 1 37 . ILE . 27449 1 38 . ALA . 27449 1 39 . GLU . 27449 1 40 . SER . 27449 1 41 . LEU . 27449 1 42 . HIS . 27449 1 43 . ASP . 27449 1 44 . HIS . 27449 1 45 . ALA . 27449 1 46 . ASP . 27449 1 47 . GLU . 27449 1 48 . LEU . 27449 1 49 . TYR . 27449 1 50 . ARG . 27449 1 51 . SER . 27449 1 52 . VAL . 27449 1 53 . LEU . 27449 1 54 . ALA . 27449 1 55 . ARG . 27449 1 56 . PHE . 27449 1 57 . GLY . 27449 1 58 . ASP . 27449 1 59 . ASP . 27449 1 60 . GLY . 27449 1 61 . GLU . 27449 1 62 . ASN . 27449 1 63 . LEU . 27449 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 27449 1 . THR 2 2 27449 1 . LYS 3 3 27449 1 . GLN 4 4 27449 1 . GLU 5 5 27449 1 . LYS 6 6 27449 1 . THR 7 7 27449 1 . ALA 8 8 27449 1 . LEU 9 9 27449 1 . ASN 10 10 27449 1 . MET 11 11 27449 1 . ALA 12 12 27449 1 . ARG 13 13 27449 1 . PHE 14 14 27449 1 . ILE 15 15 27449 1 . ARG 16 16 27449 1 . SER 17 17 27449 1 . GLN 18 18 27449 1 . THR 19 19 27449 1 . LEU 20 20 27449 1 . THR 21 21 27449 1 . LEU 22 22 27449 1 . LEU 23 23 27449 1 . GLU 24 24 27449 1 . LYS 25 25 27449 1 . LEU 26 26 27449 1 . ASN 27 27 27449 1 . GLU 28 28 27449 1 . LEU 29 29 27449 1 . ASP 30 30 27449 1 . ALA 31 31 27449 1 . ASP 32 32 27449 1 . GLU 33 33 27449 1 . GLN 34 34 27449 1 . ALA 35 35 27449 1 . ASP 36 36 27449 1 . ILE 37 37 27449 1 . ALA 38 38 27449 1 . GLU 39 39 27449 1 . SER 40 40 27449 1 . LEU 41 41 27449 1 . HIS 42 42 27449 1 . ASP 43 43 27449 1 . HIS 44 44 27449 1 . ALA 45 45 27449 1 . ASP 46 46 27449 1 . GLU 47 47 27449 1 . LEU 48 48 27449 1 . TYR 49 49 27449 1 . ARG 50 50 27449 1 . SER 51 51 27449 1 . VAL 52 52 27449 1 . LEU 53 53 27449 1 . ALA 54 54 27449 1 . ARG 55 55 27449 1 . PHE 56 56 27449 1 . GLY 57 57 27449 1 . ASP 58 58 27449 1 . ASP 59 59 27449 1 . GLY 60 60 27449 1 . GLU 61 61 27449 1 . ASN 62 62 27449 1 . LEU 63 63 27449 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 27449 _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 $AV_Rop . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli . . . . . . . . . . . . . 27449 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 27449 _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 $AV_Rop . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pmR-AVRop . . . 27449 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27449 _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 'AV Rop' '[U-100% 13C; U-100% 15N]' . . 1 $AV_Rop . . 1.35 1.2 1.5 mM . . . . 27449 1 2 'sodium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 27449 1 3 'sodium chloride' 'natural abundance' . . . . . . 300 . . mM . . . . 27449 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 27449 _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 27449 1 pH 6.3 . pH 27449 1 pressure 1 . atm 27449 1 temperature 298 . K 27449 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 27449 _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' . . 27449 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 27449 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 27449 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _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' . . 27449 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 27449 2 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 27449 _Software.ID 3 _Software.Type . _Software.Name SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 27449 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 27449 3 'data analysis' 27449 3 'peak picking' 27449 3 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 27449 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Ascend _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 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 27449 _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 Ascend . 700 . . . 27449 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 27449 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27449 1 2 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27449 1 3 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27449 1 4 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27449 1 5 '3D HN(CA)CO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27449 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 27449 _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 . . . . . 27449 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 27449 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 27449 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 27449 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 27449 1 2 '3D HNCA' . . . 27449 1 3 '3D HNCO' . . . 27449 1 4 '3D HN(CO)CA' . . . 27449 1 5 '3D HN(CA)CO' . . . 27449 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 1 1 GLY H H 1 7.690 0.03 . 1 . . . . . 1 G HN . 27449 1 2 . 1 1 1 1 GLY N N 15 106.193 0.40 . 1 . . . . . 1 G N . 27449 1 3 . 1 1 2 2 THR H H 1 8.668 0.03 . 1 . . . . . 2 T HN . 27449 1 4 . 1 1 2 2 THR C C 13 175.474 0.40 . 1 . . . . . 2 T C . 27449 1 5 . 1 1 2 2 THR CA C 13 62.014 0.03 . 1 . . . . . 2 T CA . 27449 1 6 . 1 1 2 2 THR N N 15 113.808 0.40 . 1 . . . . . 2 T N . 27449 1 7 . 1 1 3 3 LYS H H 1 8.863 0.03 . 1 . . . . . 3 K HN . 27449 1 8 . 1 1 3 3 LYS C C 13 178.885 0.40 . 1 . . . . . 3 K C . 27449 1 9 . 1 1 3 3 LYS CA C 13 59.462 0.03 . 1 . . . . . 3 K CA . 27449 1 10 . 1 1 3 3 LYS N N 15 122.051 0.40 . 1 . . . . . 3 K N . 27449 1 11 . 1 1 4 4 GLN H H 1 8.417 0.03 . 1 . . . . . 4 Q HN . 27449 1 12 . 1 1 4 4 GLN C C 13 178.908 0.40 . 1 . . . . . 4 Q C . 27449 1 13 . 1 1 4 4 GLN CA C 13 59.306 0.03 . 1 . . . . . 4 Q CA . 27449 1 14 . 1 1 4 4 GLN N N 15 119.082 0.40 . 1 . . . . . 4 Q N . 27449 1 15 . 1 1 5 5 GLU H H 1 7.846 0.03 . 1 . . . . . 5 E HN . 27449 1 16 . 1 1 5 5 GLU C C 13 177.897 0.40 . 1 . . . . . 5 E C . 27449 1 17 . 1 1 5 5 GLU CA C 13 59.119 0.03 . 1 . . . . . 5 E CA . 27449 1 18 . 1 1 5 5 GLU N N 15 121.609 0.40 . 1 . . . . . 5 E N . 27449 1 19 . 1 1 6 6 LYS H H 1 8.137 0.03 . 1 . . . . . 6 K HN . 27449 1 20 . 1 1 6 6 LYS C C 13 178.984 0.40 . 1 . . . . . 6 K C . 27449 1 21 . 1 1 6 6 LYS CA C 13 58.824 0.03 . 1 . . . . . 6 K CA . 27449 1 22 . 1 1 6 6 LYS N N 15 118.832 0.40 . 1 . . . . . 6 K N . 27449 1 23 . 1 1 7 7 THR H H 1 8.204 0.03 . 1 . . . . . 7 T HN . 27449 1 24 . 1 1 7 7 THR CA C 13 66.323 0.03 . 1 . . . . . 7 T CA . 27449 1 25 . 1 1 7 7 THR N N 15 116.159 0.40 . 1 . . . . . 7 T N . 27449 1 26 . 1 1 8 8 ALA H H 1 7.733 0.03 . 1 . . . . . 8 A HN . 27449 1 27 . 1 1 8 8 ALA C C 13 178.591 0.40 . 1 . . . . . 8 A C . 27449 1 28 . 1 1 8 8 ALA CA C 13 55.502 0.03 . 1 . . . . . 8 A CA . 27449 1 29 . 1 1 8 8 ALA N N 15 123.856 0.40 . 1 . . . . . 8 A N . 27449 1 30 . 1 1 9 9 LEU H H 1 8.063 0.03 . 1 . . . . . 9 L HN . 27449 1 31 . 1 1 9 9 LEU C C 13 178.445 0.40 . 1 . . . . . 9 L C . 27449 1 32 . 1 1 9 9 LEU CA C 13 58.605 0.03 . 1 . . . . . 9 L CA . 27449 1 33 . 1 1 9 9 LEU N N 15 118.744 0.40 . 1 . . . . . 9 L N . 27449 1 34 . 1 1 10 10 ASN H H 1 8.679 0.03 . 1 . . . . . 10 N HN . 27449 1 35 . 1 1 10 10 ASN C C 13 178.812 0.40 . 1 . . . . . 10 N C . 27449 1 36 . 1 1 10 10 ASN CA C 13 56.126 0.03 . 1 . . . . . 10 N CA . 27449 1 37 . 1 1 10 10 ASN N N 15 117.780 0.40 . 1 . . . . . 10 N N . 27449 1 38 . 1 1 11 11 MET H H 1 8.591 0.03 . 1 . . . . . 11 M HN . 27449 1 39 . 1 1 11 11 MET C C 13 178.240 0.40 . 1 . . . . . 11 M C . 27449 1 40 . 1 1 11 11 MET CA C 13 59.788 0.03 . 1 . . . . . 11 M CA . 27449 1 41 . 1 1 11 11 MET N N 15 120.931 0.40 . 1 . . . . . 11 M N . 27449 1 42 . 1 1 12 12 ALA H H 1 8.567 0.03 . 1 . . . . . 12 A HN . 27449 1 43 . 1 1 12 12 ALA C C 13 180.246 0.40 . 1 . . . . . 12 A C . 27449 1 44 . 1 1 12 12 ALA CA C 13 55.497 0.03 . 1 . . . . . 12 A CA . 27449 1 45 . 1 1 12 12 ALA N N 15 122.069 0.40 . 1 . . . . . 12 A N . 27449 1 46 . 1 1 13 13 ARG H H 1 8.673 0.03 . 1 . . . . . 13 R HN . 27449 1 47 . 1 1 13 13 ARG C C 13 178.355 0.40 . 1 . . . . . 13 R C . 27449 1 48 . 1 1 13 13 ARG CA C 13 60.068 0.03 . 1 . . . . . 13 R CA . 27449 1 49 . 1 1 13 13 ARG N N 15 121.177 0.40 . 1 . . . . . 13 R N . 27449 1 50 . 1 1 14 14 PHE H H 1 8.534 0.03 . 1 . . . . . 14 F HN . 27449 1 51 . 1 1 14 14 PHE C C 13 178.319 0.40 . 1 . . . . . 14 F C . 27449 1 52 . 1 1 14 14 PHE CA C 13 60.608 0.03 . 1 . . . . . 14 F CA . 27449 1 53 . 1 1 14 14 PHE N N 15 121.881 0.40 . 1 . . . . . 14 F N . 27449 1 54 . 1 1 15 15 ILE H H 1 8.814 0.03 . 1 . . . . . 15 I HN . 27449 1 55 . 1 1 15 15 ILE C C 13 178.287 0.40 . 1 . . . . . 15 I C . 27449 1 56 . 1 1 15 15 ILE CA C 13 65.907 0.03 . 1 . . . . . 15 I CA . 27449 1 57 . 1 1 15 15 ILE N N 15 120.264 0.40 . 1 . . . . . 15 I N . 27449 1 58 . 1 1 16 16 ARG H H 1 7.938 0.03 . 1 . . . . . 16 R HN . 27449 1 59 . 1 1 16 16 ARG C C 13 177.710 0.40 . 1 . . . . . 16 R C . 27449 1 60 . 1 1 16 16 ARG CA C 13 60.731 0.03 . 1 . . . . . 16 R CA . 27449 1 61 . 1 1 16 16 ARG N N 15 119.617 0.40 . 1 . . . . . 16 R N . 27449 1 62 . 1 1 17 17 SER H H 1 8.111 0.03 . 1 . . . . . 17 S HN . 27449 1 63 . 1 1 17 17 SER C C 13 177.351 0.40 . 1 . . . . . 17 S C . 27449 1 64 . 1 1 17 17 SER CA C 13 61.799 0.03 . 1 . . . . . 17 S CA . 27449 1 65 . 1 1 17 17 SER N N 15 115.572 0.40 . 1 . . . . . 17 S N . 27449 1 66 . 1 1 18 18 GLN H H 1 8.791 0.03 . 1 . . . . . 18 Q HN . 27449 1 67 . 1 1 18 18 GLN C C 13 178.927 0.40 . 1 . . . . . 18 Q C . 27449 1 68 . 1 1 18 18 GLN CA C 13 58.693 0.03 . 1 . . . . . 18 Q CA . 27449 1 69 . 1 1 18 18 GLN N N 15 121.955 0.40 . 1 . . . . . 18 Q N . 27449 1 70 . 1 1 19 19 THR H H 1 8.493 0.03 . 1 . . . . . 19 T HN . 27449 1 71 . 1 1 19 19 THR C C 13 177.192 0.40 . 1 . . . . . 19 T C . 27449 1 72 . 1 1 19 19 THR CA C 13 65.872 0.03 . 1 . . . . . 19 T CA . 27449 1 73 . 1 1 19 19 THR N N 15 109.434 0.40 . 1 . . . . . 19 T N . 27449 1 74 . 1 1 20 20 LEU H H 1 7.270 0.03 . 1 . . . . . 20 L HN . 27449 1 75 . 1 1 20 20 LEU C C 13 178.067 0.40 . 1 . . . . . 20 L C . 27449 1 76 . 1 1 20 20 LEU CA C 13 57.912 0.03 . 1 . . . . . 20 L CA . 27449 1 77 . 1 1 20 20 LEU N N 15 124.827 0.40 . 1 . . . . . 20 L N . 27449 1 78 . 1 1 21 21 THR H H 1 7.801 0.03 . 1 . . . . . 21 T HN . 27449 1 79 . 1 1 21 21 THR C C 13 176.325 0.40 . 1 . . . . . 21 T C . 27449 1 80 . 1 1 21 21 THR CA C 13 66.546 0.03 . 1 . . . . . 21 T CA . 27449 1 81 . 1 1 21 21 THR N N 15 117.104 0.40 . 1 . . . . . 21 T N . 27449 1 82 . 1 1 22 22 LEU H H 1 8.313 0.03 . 1 . . . . . 22 L HN . 27449 1 83 . 1 1 22 22 LEU C C 13 177.457 0.40 . 1 . . . . . 22 L C . 27449 1 84 . 1 1 22 22 LEU CA C 13 58.038 0.03 . 1 . . . . . 22 L CA . 27449 1 85 . 1 1 22 22 LEU N N 15 121.869 0.40 . 1 . . . . . 22 L N . 27449 1 86 . 1 1 23 23 LEU H H 1 7.835 0.03 . 1 . . . . . 23 L HN . 27449 1 87 . 1 1 23 23 LEU C C 13 177.576 0.40 . 1 . . . . . 23 L C . 27449 1 88 . 1 1 23 23 LEU CA C 13 59.108 0.03 . 1 . . . . . 23 L CA . 27449 1 89 . 1 1 23 23 LEU N N 15 120.958 0.40 . 1 . . . . . 23 L N . 27449 1 90 . 1 1 24 24 GLU H H 1 7.964 0.03 . 1 . . . . . 24 E HN . 27449 1 91 . 1 1 24 24 GLU C C 13 180.105 0.40 . 1 . . . . . 24 E C . 27449 1 92 . 1 1 24 24 GLU CA C 13 59.730 0.03 . 1 . . . . . 24 E CA . 27449 1 93 . 1 1 24 24 GLU N N 15 117.846 0.40 . 1 . . . . . 24 E N . 27449 1 94 . 1 1 25 25 LYS H H 1 8.250 0.03 . 1 . . . . . 25 K HN . 27449 1 95 . 1 1 25 25 LYS C C 13 180.015 0.40 . 1 . . . . . 25 K C . 27449 1 96 . 1 1 25 25 LYS CA C 13 58.504 0.03 . 1 . . . . . 25 K CA . 27449 1 97 . 1 1 25 25 LYS N N 15 119.163 0.40 . 1 . . . . . 25 K N . 27449 1 98 . 1 1 26 26 LEU H H 1 8.680 0.03 . 1 . . . . . 26 L HN . 27449 1 99 . 1 1 26 26 LEU C C 13 179.130 0.40 . 1 . . . . . 26 L C . 27449 1 100 . 1 1 26 26 LEU CA C 13 58.011 0.03 . 1 . . . . . 26 L CA . 27449 1 101 . 1 1 26 26 LEU N N 15 119.614 0.40 . 1 . . . . . 26 L N . 27449 1 102 . 1 1 27 27 ASN H H 1 8.451 0.03 . 1 . . . . . 27 N HN . 27449 1 103 . 1 1 27 27 ASN C C 13 179.075 0.40 . 1 . . . . . 27 N C . 27449 1 104 . 1 1 27 27 ASN CA C 13 55.908 0.03 . 1 . . . . . 27 N CA . 27449 1 105 . 1 1 27 27 ASN N N 15 118.856 0.40 . 1 . . . . . 27 N N . 27449 1 106 . 1 1 28 28 GLU H H 1 7.920 0.03 . 1 . . . . . 28 E HN . 27449 1 107 . 1 1 28 28 GLU C C 13 177.761 0.40 . 1 . . . . . 28 E C . 27449 1 108 . 1 1 28 28 GLU CA C 13 58.534 0.03 . 1 . . . . . 28 E CA . 27449 1 109 . 1 1 28 28 GLU N N 15 121.024 0.40 . 1 . . . . . 28 E N . 27449 1 110 . 1 1 29 29 LEU H H 1 7.268 0.03 . 1 . . . . . 29 L HN . 27449 1 111 . 1 1 29 29 LEU C C 13 175.601 0.40 . 1 . . . . . 29 L C . 27449 1 112 . 1 1 29 29 LEU CA C 13 54.566 0.03 . 1 . . . . . 29 L CA . 27449 1 113 . 1 1 29 29 LEU N N 15 118.403 0.40 . 1 . . . . . 29 L N . 27449 1 114 . 1 1 30 30 ASP H H 1 8.193 0.03 . 1 . . . . . 30 D HN . 27449 1 115 . 1 1 30 30 ASP C C 13 175.215 0.40 . 1 . . . . . 30 D C . 27449 1 116 . 1 1 30 30 ASP CA C 13 54.865 0.03 . 1 . . . . . 30 D CA . 27449 1 117 . 1 1 30 30 ASP N N 15 118.508 0.40 . 1 . . . . . 30 D N . 27449 1 118 . 1 1 31 31 ALA H H 1 7.889 0.03 . 1 . . . . . 31 A HN . 27449 1 119 . 1 1 31 31 ALA C C 13 176.642 0.40 . 1 . . . . . 31 A C . 27449 1 120 . 1 1 31 31 ALA CA C 13 50.265 0.03 . 1 . . . . . 31 A CA . 27449 1 121 . 1 1 31 31 ALA N N 15 123.404 0.40 . 1 . . . . . 31 A N . 27449 1 122 . 1 1 32 32 ASP H H 1 8.081 0.03 . 1 . . . . . 32 D HN . 27449 1 123 . 1 1 32 32 ASP C C 13 178.079 0.40 . 1 . . . . . 32 D C . 27449 1 124 . 1 1 32 32 ASP CA C 13 58.631 0.03 . 1 . . . . . 32 D CA . 27449 1 125 . 1 1 32 32 ASP N N 15 121.596 0.40 . 1 . . . . . 32 D N . 27449 1 126 . 1 1 33 33 GLU H H 1 8.965 0.03 . 1 . . . . . 33 E HN . 27449 1 127 . 1 1 33 33 GLU C C 13 178.844 0.40 . 1 . . . . . 33 E C . 27449 1 128 . 1 1 33 33 GLU CA C 13 59.739 0.03 . 1 . . . . . 33 E CA . 27449 1 129 . 1 1 33 33 GLU N N 15 119.403 0.40 . 1 . . . . . 33 E N . 27449 1 130 . 1 1 34 34 GLN H H 1 7.335 0.03 . 1 . . . . . 34 Q HN . 27449 1 131 . 1 1 34 34 GLN C C 13 177.377 0.40 . 1 . . . . . 34 Q C . 27449 1 132 . 1 1 34 34 GLN CA C 13 60.530 0.03 . 1 . . . . . 34 Q CA . 27449 1 133 . 1 1 34 34 GLN N N 15 117.635 0.40 . 1 . . . . . 34 Q N . 27449 1 134 . 1 1 35 35 ALA H H 1 9.076 0.03 . 1 . . . . . 35 A HN . 27449 1 135 . 1 1 35 35 ALA C C 13 179.027 0.40 . 1 . . . . . 35 A C . 27449 1 136 . 1 1 35 35 ALA CA C 13 55.502 0.03 . 1 . . . . . 35 A CA . 27449 1 137 . 1 1 35 35 ALA N N 15 123.537 0.40 . 1 . . . . . 35 A N . 27449 1 138 . 1 1 36 36 ASP H H 1 7.998 0.03 . 1 . . . . . 36 D HN . 27449 1 139 . 1 1 36 36 ASP C C 13 179.761 0.40 . 1 . . . . . 36 D C . 27449 1 140 . 1 1 36 36 ASP CA C 13 57.871 0.03 . 1 . . . . . 36 D CA . 27449 1 141 . 1 1 36 36 ASP N N 15 118.295 0.40 . 1 . . . . . 36 D N . 27449 1 142 . 1 1 37 37 ILE H H 1 7.269 0.03 . 1 . . . . . 37 I HN . 27449 1 143 . 1 1 37 37 ILE C C 13 178.334 0.40 . 1 . . . . . 37 I C . 27449 1 144 . 1 1 37 37 ILE CA C 13 64.756 0.03 . 1 . . . . . 37 I CA . 27449 1 145 . 1 1 37 37 ILE N N 15 120.171 0.40 . 1 . . . . . 37 I N . 27449 1 146 . 1 1 38 38 ALA H H 1 8.782 0.03 . 1 . . . . . 38 A HN . 27449 1 147 . 1 1 38 38 ALA C C 13 179.411 0.40 . 1 . . . . . 38 A C . 27449 1 148 . 1 1 38 38 ALA CA C 13 55.114 0.03 . 1 . . . . . 38 A CA . 27449 1 149 . 1 1 38 38 ALA N N 15 123.087 0.40 . 1 . . . . . 38 A N . 27449 1 150 . 1 1 39 39 GLU H H 1 8.984 0.03 . 1 . . . . . 39 E HN . 27449 1 151 . 1 1 39 39 GLU C C 13 178.565 0.40 . 1 . . . . . 39 E C . 27449 1 152 . 1 1 39 39 GLU CA C 13 60.223 0.03 . 1 . . . . . 39 E CA . 27449 1 153 . 1 1 39 39 GLU N N 15 122.223 0.40 . 1 . . . . . 39 E N . 27449 1 154 . 1 1 40 40 SER H H 1 7.463 0.03 . 1 . . . . . 40 S HN . 27449 1 155 . 1 1 40 40 SER C C 13 178.209 0.40 . 1 . . . . . 40 S C . 27449 1 156 . 1 1 40 40 SER CA C 13 61.044 0.03 . 1 . . . . . 40 S CA . 27449 1 157 . 1 1 40 40 SER N N 15 114.759 0.40 . 1 . . . . . 40 S N . 27449 1 158 . 1 1 41 41 LEU H H 1 9.087 0.03 . 1 . . . . . 41 L HN . 27449 1 159 . 1 1 41 41 LEU C C 13 177.992 0.40 . 1 . . . . . 41 L C . 27449 1 160 . 1 1 41 41 LEU CA C 13 58.052 0.03 . 1 . . . . . 41 L CA . 27449 1 161 . 1 1 41 41 LEU N N 15 124.569 0.40 . 1 . . . . . 41 L N . 27449 1 162 . 1 1 42 42 HIS H H 1 8.543 0.03 . 1 . . . . . 42 H HN . 27449 1 163 . 1 1 42 42 HIS C C 13 176.708 0.40 . 1 . . . . . 42 H C . 27449 1 164 . 1 1 42 42 HIS CA C 13 59.567 0.03 . 1 . . . . . 42 H CA . 27449 1 165 . 1 1 42 42 HIS N N 15 119.130 0.40 . 1 . . . . . 42 H N . 27449 1 166 . 1 1 43 43 ASP H H 1 7.962 0.03 . 1 . . . . . 43 D HN . 27449 1 167 . 1 1 43 43 ASP C C 13 178.737 0.40 . 1 . . . . . 43 D C . 27449 1 168 . 1 1 43 43 ASP CA C 13 57.721 0.03 . 1 . . . . . 43 D CA . 27449 1 169 . 1 1 43 43 ASP N N 15 120.510 0.40 . 1 . . . . . 43 D N . 27449 1 170 . 1 1 44 44 HIS H H 1 8.446 0.03 . 1 . . . . . 44 H HN . 27449 1 171 . 1 1 44 44 HIS C C 13 177.499 0.40 . 1 . . . . . 44 H C . 27449 1 172 . 1 1 44 44 HIS CA C 13 56.929 0.03 . 1 . . . . . 44 H CA . 27449 1 173 . 1 1 44 44 HIS N N 15 122.810 0.40 . 1 . . . . . 44 H N . 27449 1 174 . 1 1 45 45 ALA H H 1 9.039 0.03 . 1 . . . . . 45 A HN . 27449 1 175 . 1 1 45 45 ALA C C 13 180.907 0.40 . 1 . . . . . 45 A C . 27449 1 176 . 1 1 45 45 ALA CA C 13 54.790 0.03 . 1 . . . . . 45 A CA . 27449 1 177 . 1 1 45 45 ALA N N 15 123.074 0.40 . 1 . . . . . 45 A N . 27449 1 178 . 1 1 46 46 ASP H H 1 8.540 0.03 . 1 . . . . . 46 D HN . 27449 1 179 . 1 1 46 46 ASP C C 13 177.096 0.40 . 1 . . . . . 46 D C . 27449 1 180 . 1 1 46 46 ASP CA C 13 58.354 0.03 . 1 . . . . . 46 D CA . 27449 1 181 . 1 1 46 46 ASP N N 15 121.761 0.40 . 1 . . . . . 46 D N . 27449 1 182 . 1 1 47 47 GLU H H 1 8.170 0.03 . 1 . . . . . 47 E HN . 27449 1 183 . 1 1 47 47 GLU C C 13 180.180 0.40 . 1 . . . . . 47 E C . 27449 1 184 . 1 1 47 47 GLU CA C 13 59.966 0.03 . 1 . . . . . 47 E CA . 27449 1 185 . 1 1 47 47 GLU N N 15 120.539 0.40 . 1 . . . . . 47 E N . 27449 1 186 . 1 1 48 48 LEU H H 1 8.143 0.03 . 1 . . . . . 48 L HN . 27449 1 187 . 1 1 48 48 LEU C C 13 177.810 0.40 . 1 . . . . . 48 L C . 27449 1 188 . 1 1 48 48 LEU CA C 13 58.189 0.03 . 1 . . . . . 48 L CA . 27449 1 189 . 1 1 48 48 LEU N N 15 118.918 0.40 . 1 . . . . . 48 L N . 27449 1 190 . 1 1 49 49 TYR H H 1 8.569 0.03 . 1 . . . . . 49 Y HN . 27449 1 191 . 1 1 49 49 TYR C C 13 175.909 0.40 . 1 . . . . . 49 Y C . 27449 1 192 . 1 1 49 49 TYR CA C 13 61.927 0.03 . 1 . . . . . 49 Y CA . 27449 1 193 . 1 1 49 49 TYR N N 15 119.510 0.40 . 1 . . . . . 49 Y N . 27449 1 194 . 1 1 50 50 ARG H H 1 8.715 0.03 . 1 . . . . . 50 R HN . 27449 1 195 . 1 1 50 50 ARG C C 13 179.083 0.40 . 1 . . . . . 50 R C . 27449 1 196 . 1 1 50 50 ARG CA C 13 60.174 0.03 . 1 . . . . . 50 R CA . 27449 1 197 . 1 1 50 50 ARG N N 15 116.684 0.40 . 1 . . . . . 50 R N . 27449 1 198 . 1 1 51 51 SER H H 1 7.743 0.03 . 1 . . . . . 51 S HN . 27449 1 199 . 1 1 51 51 SER C C 13 178.434 0.40 . 1 . . . . . 51 S C . 27449 1 200 . 1 1 51 51 SER CA C 13 61.358 0.03 . 1 . . . . . 51 S CA . 27449 1 201 . 1 1 51 51 SER N N 15 114.624 0.40 . 1 . . . . . 51 S N . 27449 1 202 . 1 1 52 52 VAL H H 1 8.669 0.03 . 1 . . . . . 52 V HN . 27449 1 203 . 1 1 52 52 VAL C C 13 177.200 0.40 . 1 . . . . . 52 V C . 27449 1 204 . 1 1 52 52 VAL CA C 13 66.823 0.03 . 1 . . . . . 52 V CA . 27449 1 205 . 1 1 52 52 VAL N N 15 119.696 0.40 . 1 . . . . . 52 V N . 27449 1 206 . 1 1 53 53 LEU H H 1 8.769 0.03 . 1 . . . . . 53 L HN . 27449 1 207 . 1 1 53 53 LEU C C 13 179.493 0.40 . 1 . . . . . 53 L C . 27449 1 208 . 1 1 53 53 LEU CA C 13 58.147 0.03 . 1 . . . . . 53 L CA . 27449 1 209 . 1 1 53 53 LEU N N 15 122.590 0.40 . 1 . . . . . 53 L N . 27449 1 210 . 1 1 54 54 ALA H H 1 7.699 0.03 . 1 . . . . . 54 A HN . 27449 1 211 . 1 1 54 54 ALA C C 13 178.866 0.40 . 1 . . . . . 54 A C . 27449 1 212 . 1 1 54 54 ALA CA C 13 54.506 0.03 . 1 . . . . . 54 A CA . 27449 1 213 . 1 1 54 54 ALA N N 15 120.185 0.40 . 1 . . . . . 54 A N . 27449 1 214 . 1 1 55 55 ARG H H 1 7.272 0.03 . 1 . . . . . 55 R HN . 27449 1 215 . 1 1 55 55 ARG C C 13 177.728 0.40 . 1 . . . . . 55 R C . 27449 1 216 . 1 1 55 55 ARG CA C 13 57.714 0.03 . 1 . . . . . 55 R CA . 27449 1 217 . 1 1 55 55 ARG N N 15 116.664 0.40 . 1 . . . . . 55 R N . 27449 1 218 . 1 1 56 56 PHE H H 1 8.368 0.03 . 1 . . . . . 56 F HN . 27449 1 219 . 1 1 56 56 PHE C C 13 176.920 0.40 . 1 . . . . . 56 F C . 27449 1 220 . 1 1 56 56 PHE CA C 13 56.653 0.03 . 1 . . . . . 56 F CA . 27449 1 221 . 1 1 56 56 PHE N N 15 114.269 0.40 . 1 . . . . . 56 F N . 27449 1 222 . 1 1 57 57 GLY H H 1 8.242 0.03 . 1 . . . . . 57 G HN . 27449 1 223 . 1 1 57 57 GLY C C 13 172.417 0.40 . 1 . . . . . 57 G C . 27449 1 224 . 1 1 57 57 GLY CA C 13 45.361 0.03 . 1 . . . . . 57 G CA . 27449 1 225 . 1 1 57 57 GLY N N 15 109.405 0.40 . 1 . . . . . 57 G N . 27449 1 226 . 1 1 58 58 ASP H H 1 8.267 0.03 . 1 . . . . . 58 D HN . 27449 1 227 . 1 1 58 58 ASP C C 13 176.353 0.40 . 1 . . . . . 58 D C . 27449 1 228 . 1 1 58 58 ASP CA C 13 53.793 0.03 . 1 . . . . . 58 D CA . 27449 1 229 . 1 1 58 58 ASP N N 15 118.627 0.40 . 1 . . . . . 58 D N . 27449 1 230 . 1 1 59 59 ASP H H 1 8.510 0.03 . 1 . . . . . 59 D HN . 27449 1 231 . 1 1 59 59 ASP C C 13 177.108 0.40 . 1 . . . . . 59 D C . 27449 1 232 . 1 1 59 59 ASP CA C 13 54.630 0.03 . 1 . . . . . 59 D CA . 27449 1 233 . 1 1 59 59 ASP N N 15 121.569 0.40 . 1 . . . . . 59 D N . 27449 1 234 . 1 1 60 60 GLY H H 1 8.497 0.03 . 1 . . . . . 60 G HN . 27449 1 235 . 1 1 60 60 GLY C C 13 174.476 0.40 . 1 . . . . . 60 G C . 27449 1 236 . 1 1 60 60 GLY CA C 13 45.697 0.03 . 1 . . . . . 60 G CA . 27449 1 237 . 1 1 60 60 GLY N N 15 109.214 0.40 . 1 . . . . . 60 G N . 27449 1 238 . 1 1 61 61 GLU H H 1 8.217 0.03 . 1 . . . . . 61 E HN . 27449 1 239 . 1 1 61 61 GLU C C 13 176.222 0.40 . 1 . . . . . 61 E C . 27449 1 240 . 1 1 61 61 GLU CA C 13 56.631 0.03 . 1 . . . . . 61 E CA . 27449 1 241 . 1 1 61 61 GLU N N 15 120.155 0.40 . 1 . . . . . 61 E N . 27449 1 242 . 1 1 62 62 ASN H H 1 8.520 0.03 . 1 . . . . . 62 N HN . 27449 1 243 . 1 1 62 62 ASN C C 13 174.019 0.40 . 1 . . . . . 62 N C . 27449 1 244 . 1 1 62 62 ASN CA C 13 53.367 0.03 . 1 . . . . . 62 N CA . 27449 1 245 . 1 1 62 62 ASN N N 15 119.799 0.40 . 1 . . . . . 62 N N . 27449 1 246 . 1 1 63 63 LEU H H 1 7.831 0.03 . 1 . . . . . 63 L HN . 27449 1 247 . 1 1 63 63 LEU C C 13 182.544 0.40 . 1 . . . . . 63 L C . 27449 1 248 . 1 1 63 63 LEU CA C 13 56.861 0.03 . 1 . . . . . 63 L CA . 27449 1 249 . 1 1 63 63 LEU N N 15 127.774 0.40 . 1 . . . . . 63 L N . 27449 1 stop_ save_