data_27172 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27172 _Entry.Title ; Ubiquitin V26A Mutant at pH 5.0 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2017-07-11 _Entry.Accession_date 2017-07-11 _Entry.Last_release_date 2017-07-11 _Entry.Original_release_date 2017-07-11 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details 'Assignments for the V26A mutant form of ubiquitin at pH 5.0' _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 Carter Bruett . T. . . 27172 2 Sarah Soss . E. . . 27172 3 Peter Flynn . F. . . 27172 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27172 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 220 27172 '15N chemical shifts' 73 27172 '1H chemical shifts' 73 27172 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 . . 2017-08-04 . original BMRB . 27172 stop_ save_ ############### # Citations # ############### save_Future _Citation.Sf_category citations _Citation.Sf_framecode Future _Citation.Entry_ID 27172 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; Ubiquitin mutant V26A pH 5.0 ; _Citation.Status published _Citation.Type 'BMRB only' _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _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 . _Citation.Page_last . _Citation.Year . _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 Carter Bruett . T. . . 27172 1 2 Sarah Soss . E. . . 27172 1 3 Peter Flynn . F. . . 27172 1 4 Carter Bruett . T. . . 27172 1 5 Sarah Soss . E. . . 27172 1 6 Peter Flynn . F. . . 27172 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27172 _Assembly.ID 1 _Assembly.Name Ubiquitin _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 9359 _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 Ubiquitin 1 $UBQ A . yes native no no . . . 27172 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_UBQ _Entity.Sf_category entity _Entity.Sf_framecode UBQ _Entity.Entry_ID 27172 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name V26A_Ubiquitin _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 ; MQIFVKTLTGKTITLEVEPS DTIENAKAKIQDKEGIPPDQ QRLIFAGKQLEDGRTLSDYN IQKESTLHLVLRLRGGHHHH HH ; _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 82 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation V26A _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 9359 _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 1 MET . 27172 1 2 2 GLN . 27172 1 3 3 ILE . 27172 1 4 4 PHE . 27172 1 5 5 VAL . 27172 1 6 6 LYS . 27172 1 7 7 THR . 27172 1 8 8 LEU . 27172 1 9 9 THR . 27172 1 10 10 GLY . 27172 1 11 11 LYS . 27172 1 12 12 THR . 27172 1 13 13 ILE . 27172 1 14 14 THR . 27172 1 15 15 LEU . 27172 1 16 16 GLU . 27172 1 17 17 VAL . 27172 1 18 18 GLU . 27172 1 19 19 PRO . 27172 1 20 20 SER . 27172 1 21 21 ASP . 27172 1 22 22 THR . 27172 1 23 23 ILE . 27172 1 24 24 GLU . 27172 1 25 25 ASN . 27172 1 26 26 ALA . 27172 1 27 27 LYS . 27172 1 28 28 ALA . 27172 1 29 29 LYS . 27172 1 30 30 ILE . 27172 1 31 31 GLN . 27172 1 32 32 ASP . 27172 1 33 33 LYS . 27172 1 34 34 GLU . 27172 1 35 35 GLY . 27172 1 36 36 ILE . 27172 1 37 37 PRO . 27172 1 38 38 PRO . 27172 1 39 39 ASP . 27172 1 40 40 GLN . 27172 1 41 41 GLN . 27172 1 42 42 ARG . 27172 1 43 43 LEU . 27172 1 44 44 ILE . 27172 1 45 45 PHE . 27172 1 46 46 ALA . 27172 1 47 47 GLY . 27172 1 48 48 LYS . 27172 1 49 49 GLN . 27172 1 50 50 LEU . 27172 1 51 51 GLU . 27172 1 52 52 ASP . 27172 1 53 53 GLY . 27172 1 54 54 ARG . 27172 1 55 55 THR . 27172 1 56 56 LEU . 27172 1 57 57 SER . 27172 1 58 58 ASP . 27172 1 59 59 TYR . 27172 1 60 60 ASN . 27172 1 61 61 ILE . 27172 1 62 62 GLN . 27172 1 63 63 LYS . 27172 1 64 64 GLU . 27172 1 65 65 SER . 27172 1 66 66 THR . 27172 1 67 67 LEU . 27172 1 68 68 HIS . 27172 1 69 69 LEU . 27172 1 70 70 VAL . 27172 1 71 71 LEU . 27172 1 72 72 ARG . 27172 1 73 73 LEU . 27172 1 74 74 ARG . 27172 1 75 75 GLY . 27172 1 76 76 GLY . 27172 1 77 77 HIS . 27172 1 78 78 HIS . 27172 1 79 79 HIS . 27172 1 80 80 HIS . 27172 1 81 81 HIS . 27172 1 82 82 HIS . 27172 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 27172 1 . GLN 2 2 27172 1 . ILE 3 3 27172 1 . PHE 4 4 27172 1 . VAL 5 5 27172 1 . LYS 6 6 27172 1 . THR 7 7 27172 1 . LEU 8 8 27172 1 . THR 9 9 27172 1 . GLY 10 10 27172 1 . LYS 11 11 27172 1 . THR 12 12 27172 1 . ILE 13 13 27172 1 . THR 14 14 27172 1 . LEU 15 15 27172 1 . GLU 16 16 27172 1 . VAL 17 17 27172 1 . GLU 18 18 27172 1 . PRO 19 19 27172 1 . SER 20 20 27172 1 . ASP 21 21 27172 1 . THR 22 22 27172 1 . ILE 23 23 27172 1 . GLU 24 24 27172 1 . ASN 25 25 27172 1 . ALA 26 26 27172 1 . LYS 27 27 27172 1 . ALA 28 28 27172 1 . LYS 29 29 27172 1 . ILE 30 30 27172 1 . GLN 31 31 27172 1 . ASP 32 32 27172 1 . LYS 33 33 27172 1 . GLU 34 34 27172 1 . GLY 35 35 27172 1 . ILE 36 36 27172 1 . PRO 37 37 27172 1 . PRO 38 38 27172 1 . ASP 39 39 27172 1 . GLN 40 40 27172 1 . GLN 41 41 27172 1 . ARG 42 42 27172 1 . LEU 43 43 27172 1 . ILE 44 44 27172 1 . PHE 45 45 27172 1 . ALA 46 46 27172 1 . GLY 47 47 27172 1 . LYS 48 48 27172 1 . GLN 49 49 27172 1 . LEU 50 50 27172 1 . GLU 51 51 27172 1 . ASP 52 52 27172 1 . GLY 53 53 27172 1 . ARG 54 54 27172 1 . THR 55 55 27172 1 . LEU 56 56 27172 1 . SER 57 57 27172 1 . ASP 58 58 27172 1 . TYR 59 59 27172 1 . ASN 60 60 27172 1 . ILE 61 61 27172 1 . GLN 62 62 27172 1 . LYS 63 63 27172 1 . GLU 64 64 27172 1 . SER 65 65 27172 1 . THR 66 66 27172 1 . LEU 67 67 27172 1 . HIS 68 68 27172 1 . LEU 69 69 27172 1 . VAL 70 70 27172 1 . LEU 71 71 27172 1 . ARG 72 72 27172 1 . LEU 73 73 27172 1 . ARG 74 74 27172 1 . GLY 75 75 27172 1 . GLY 76 76 27172 1 . HIS 77 77 27172 1 . HIS 78 78 27172 1 . HIS 79 79 27172 1 . HIS 80 80 27172 1 . HIS 81 81 27172 1 . HIS 82 82 27172 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 27172 _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 $UBQ . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 27172 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 27172 _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 $UBQ . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli 'BL21 D3' . . . . . pET11a . . . 27172 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27172 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '10% v/v D2O, 20 mM Acetate buffer, pH 5.0, trace NaN3, .337 mM ubiquitin concentration.' _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 'V26A Ubiquitin' '[U-99% 13C; U-99% 15N]' . . 1 $UBQ . . .337 . . mM . . . . 27172 1 2 D2O '[U-99% 2H]' . . . . . . 10 . . v/v . . . . 27172 1 3 H2O 'natural abundance' . . . . . . 90 . . v/v . . . . 27172 1 4 'sodium azide' 'natural abundance' . . . . . . 0 . . na . . . . 27172 1 5 'acetic acid' 'natural abundance' . . . . . . 20 . . mM . . . . 27172 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 27172 _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' 20 . mM 27172 1 pH 5.0 . pH 27172 1 pressure 1 . atm 27172 1 temperature 273 . K 27172 1 stop_ save_ ############################ # Computer software used # ############################ save_VNMRJ _Software.Sf_category software _Software.Sf_framecode VNMRJ _Software.Entry_ID 27172 _Software.ID 1 _Software.Name VNMRJ _Software.Version '4.2 Rev A' _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Varian . . 27172 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 27172 1 stop_ save_ save_Felix _Software.Sf_category software _Software.Sf_framecode Felix _Software.Entry_ID 27172 _Software.ID 2 _Software.Name Felix _Software.Version 2007 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Accelrys Software Inc.' . . 27172 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 27172 2 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 27172 _Software.ID 3 _Software.Name SPARKY _Software.Version 3.115 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 27172 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 27172 3 'data analysis' 27172 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 27172 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Agilent _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 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 27172 _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 Agilent INOVA . 500 . . . 27172 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 27172 _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 . . . . . . . . . . . . . . . . 27172 1 2 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27172 1 3 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27172 1 4 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27172 1 5 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27172 1 6 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27172 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 27172 _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 TMS protons . . . . ppm 0.00 external indirect 0.251449530 . . . . . 27172 1 H 1 water protons . . . . ppm 4.73 internal direct 1.000000000 . . . . . 27172 1 N 15 TMS protons . . . . ppm 0.00 external indirect 0.101329118 . . . . . 27172 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 27172 _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' . . . 27172 1 2 '3D HNCO' . . . 27172 1 3 '3D HNCA' . . . 27172 1 4 '3D HNCACB' . . . 27172 1 5 '3D CBCA(CO)NH' . . . 27172 1 6 '3D HN(CO)CA' . . . 27172 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $VNMRJ . . 27172 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.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 MET C C 13 170.360 . . . . . . . 1 M CO . 27172 1 2 . 1 1 1 1 MET CA C 13 54.607 . . . . . . . 1 M CA . 27172 1 3 . 1 1 1 1 MET CB C 13 33.101 . . . . . . . 1 M CB . 27172 1 4 . 1 1 2 2 GLN H H 1 8.896 . . . . . . . 2 Q H . 27172 1 5 . 1 1 2 2 GLN C C 13 175.711 . . . . . . . 2 Q CO . 27172 1 6 . 1 1 2 2 GLN CA C 13 55.087 . . . . . . . 2 Q CA . 27172 1 7 . 1 1 2 2 GLN CB C 13 30.604 . . . . . . . 2 Q CB . 27172 1 8 . 1 1 2 2 GLN N N 15 123.027 . . . . . . . 2 Q N . 27172 1 9 . 1 1 3 3 ILE H H 1 8.337 . . . . . . . 3 I H . 27172 1 10 . 1 1 3 3 ILE C C 13 172.455 . . . . . . . 3 I CO . 27172 1 11 . 1 1 3 3 ILE CA C 13 59.471 . . . . . . . 3 I CA . 27172 1 12 . 1 1 3 3 ILE CB C 13 41.608 . . . . . . . 3 I CB . 27172 1 13 . 1 1 3 3 ILE N N 15 115.732 . . . . . . . 3 I N . 27172 1 14 . 1 1 4 4 PHE H H 1 8.641 . . . . . . . 4 F H . 27172 1 15 . 1 1 4 4 PHE C C 13 175.082 . . . . . . . 4 F CO . 27172 1 16 . 1 1 4 4 PHE CA C 13 55.348 . . . . . . . 4 F CA . 27172 1 17 . 1 1 4 4 PHE CB C 13 41.360 . . . . . . . 4 F CB . 27172 1 18 . 1 1 4 4 PHE N N 15 118.641 . . . . . . . 4 F N . 27172 1 19 . 1 1 5 5 VAL H H 1 9.341 . . . . . . . 5 V H . 27172 1 20 . 1 1 5 5 VAL C C 13 174.764 . . . . . . . 5 V CO . 27172 1 21 . 1 1 5 5 VAL CA C 13 60.538 . . . . . . . 5 V CA . 27172 1 22 . 1 1 5 5 VAL CB C 13 34.315 . . . . . . . 5 V CB . 27172 1 23 . 1 1 5 5 VAL N N 15 121.319 . . . . . . . 5 V N . 27172 1 24 . 1 1 6 6 LYS H H 1 8.875 . . . . . . . 6 K H . 27172 1 25 . 1 1 6 6 LYS C C 13 177.102 . . . . . . . 6 K CO . 27172 1 26 . 1 1 6 6 LYS CA C 13 54.617 . . . . . . . 6 K CA . 27172 1 27 . 1 1 6 6 LYS CB C 13 34.463 . . . . . . . 6 K CB . 27172 1 28 . 1 1 6 6 LYS N N 15 127.643 . . . . . . . 6 K N . 27172 1 29 . 1 1 7 7 THR H H 1 8.741 . . . . . . . 7 T H . 27172 1 30 . 1 1 7 7 THR C C 13 176.852 . . . . . . . 7 T CO . 27172 1 31 . 1 1 7 7 THR CA C 13 60.495 . . . . . . . 7 T CA . 27172 1 32 . 1 1 7 7 THR CB C 13 70.470 . . . . . . . 7 T CB . 27172 1 33 . 1 1 7 7 THR N N 15 115.436 . . . . . . . 7 T N . 27172 1 34 . 1 1 8 8 LEU H H 1 9.138 . . . . . . . 8 L H . 27172 1 35 . 1 1 8 8 LEU C C 13 178.753 . . . . . . . 8 L CO . 27172 1 36 . 1 1 8 8 LEU CA C 13 57.613 . . . . . . . 8 L CA . 27172 1 37 . 1 1 8 8 LEU CB C 13 41.983 . . . . . . . 8 L CB . 27172 1 38 . 1 1 8 8 LEU N N 15 121.531 . . . . . . . 8 L N . 27172 1 39 . 1 1 9 9 THR H H 1 7.648 . . . . . . . 9 T H . 27172 1 40 . 1 1 9 9 THR C C 13 175.430 . . . . . . . 9 T CO . 27172 1 41 . 1 1 9 9 THR CA C 13 61.410 . . . . . . . 9 T CA . 27172 1 42 . 1 1 9 9 THR CB C 13 68.976 . . . . . . . 9 T CB . 27172 1 43 . 1 1 9 9 THR N N 15 105.943 . . . . . . . 9 T N . 27172 1 44 . 1 1 10 10 GLY H H 1 7.822 . . . . . . . 10 G H . 27172 1 45 . 1 1 10 10 GLY C C 13 173.931 . . . . . . . 10 G CO . 27172 1 46 . 1 1 10 10 GLY CA C 13 45.493 . . . . . . . 10 G CA . 27172 1 47 . 1 1 10 10 GLY N N 15 109.259 . . . . . . . 10 G N . 27172 1 48 . 1 1 11 11 LYS H H 1 7.279 . . . . . . . 11 K H . 27172 1 49 . 1 1 11 11 LYS C C 13 175.737 . . . . . . . 11 K CO . 27172 1 50 . 1 1 11 11 LYS CA C 13 56.326 . . . . . . . 11 K CA . 27172 1 51 . 1 1 11 11 LYS CB C 13 33.394 . . . . . . . 11 K CB . 27172 1 52 . 1 1 11 11 LYS N N 15 121.915 . . . . . . . 11 K N . 27172 1 53 . 1 1 12 12 THR H H 1 8.661 . . . . . . . 12 T H . 27172 1 54 . 1 1 12 12 THR C C 13 174.252 . . . . . . . 12 T CO . 27172 1 55 . 1 1 12 12 THR CA C 13 62.419 . . . . . . . 12 T CA . 27172 1 56 . 1 1 12 12 THR CB C 13 69.690 . . . . . . . 12 T CB . 27172 1 57 . 1 1 12 12 THR N N 15 120.672 . . . . . . . 12 T N . 27172 1 58 . 1 1 13 13 ILE H H 1 9.506 . . . . . . . 13 I H . 27172 1 59 . 1 1 13 13 ILE C C 13 175.148 . . . . . . . 13 I CO . 27172 1 60 . 1 1 13 13 ILE CA C 13 59.949 . . . . . . . 13 I CA . 27172 1 61 . 1 1 13 13 ILE CB C 13 40.913 . . . . . . . 13 I CB . 27172 1 62 . 1 1 13 13 ILE N N 15 127.624 . . . . . . . 13 I N . 27172 1 63 . 1 1 14 14 THR H H 1 8.750 . . . . . . . 14 T H . 27172 1 64 . 1 1 14 14 THR C C 13 173.620 . . . . . . . 14 T CO . 27172 1 65 . 1 1 14 14 THR CA C 13 61.879 . . . . . . . 14 T CA . 27172 1 66 . 1 1 14 14 THR CB C 13 69.586 . . . . . . . 14 T CB . 27172 1 67 . 1 1 14 14 THR N N 15 121.281 . . . . . . . 14 T N . 27172 1 68 . 1 1 15 15 LEU H H 1 8.786 . . . . . . . 15 L H . 27172 1 69 . 1 1 15 15 LEU C C 13 174.590 . . . . . . . 15 L CO . 27172 1 70 . 1 1 15 15 LEU CA C 13 52.900 . . . . . . . 15 L CA . 27172 1 71 . 1 1 15 15 LEU CB C 13 46.817 . . . . . . . 15 L CB . 27172 1 72 . 1 1 15 15 LEU N N 15 125.279 . . . . . . . 15 L N . 27172 1 73 . 1 1 16 16 GLU H H 1 8.126 . . . . . . . 16 E H . 27172 1 74 . 1 1 16 16 GLU C C 13 175.684 . . . . . . . 16 E CO . 27172 1 75 . 1 1 16 16 GLU CA C 13 54.931 . . . . . . . 16 E CA . 27172 1 76 . 1 1 16 16 GLU CB C 13 29.543 . . . . . . . 16 E CB . 27172 1 77 . 1 1 16 16 GLU N N 15 122.942 . . . . . . . 16 E N . 27172 1 78 . 1 1 17 17 VAL H H 1 8.842 . . . . . . . 17 V H . 27172 1 79 . 1 1 17 17 VAL C C 13 174.190 . . . . . . . 17 V CO . 27172 1 80 . 1 1 17 17 VAL CA C 13 58.495 . . . . . . . 17 V CA . 27172 1 81 . 1 1 17 17 VAL CB C 13 36.594 . . . . . . . 17 V CB . 27172 1 82 . 1 1 17 17 VAL N N 15 117.555 . . . . . . . 17 V N . 27172 1 83 . 1 1 18 18 GLU H H 1 8.716 . . . . . . . 18 E H . 27172 1 84 . 1 1 18 18 GLU CA C 13 52.819 . . . . . . . 18 E CA . 27172 1 85 . 1 1 18 18 GLU CB C 13 30.417 . . . . . . . 18 E CB . 27172 1 86 . 1 1 18 18 GLU N N 15 119.655 . . . . . . . 18 E N . 27172 1 87 . 1 1 19 19 PRO C C 13 175.265 . . . . . . . 19 P CO . 27172 1 88 . 1 1 19 19 PRO CA C 13 65.338 . . . . . . . 19 P CA . 27172 1 89 . 1 1 19 19 PRO CB C 13 31.890 . . . . . . . 19 P CB . 27172 1 90 . 1 1 20 20 SER H H 1 7.058 . . . . . . . 20 S H . 27172 1 91 . 1 1 20 20 SER C C 13 174.678 . . . . . . . 20 S CO . 27172 1 92 . 1 1 20 20 SER CA C 13 57.502 . . . . . . . 20 S CA . 27172 1 93 . 1 1 20 20 SER CB C 13 63.368 . . . . . . . 20 S CB . 27172 1 94 . 1 1 20 20 SER N N 15 103.473 . . . . . . . 20 S N . 27172 1 95 . 1 1 21 21 ASP H H 1 8.006 . . . . . . . 21 D H . 27172 1 96 . 1 1 21 21 ASP C C 13 176.097 . . . . . . . 21 D CO . 27172 1 97 . 1 1 21 21 ASP CA C 13 55.613 . . . . . . . 21 D CA . 27172 1 98 . 1 1 21 21 ASP CB C 13 40.913 . . . . . . . 21 D CB . 27172 1 99 . 1 1 21 21 ASP N N 15 123.706 . . . . . . . 21 D N . 27172 1 100 . 1 1 22 22 THR H H 1 7.927 . . . . . . . 22 T H . 27172 1 101 . 1 1 22 22 THR C C 13 176.538 . . . . . . . 22 T CO . 27172 1 102 . 1 1 22 22 THR CA C 13 59.932 . . . . . . . 22 T CA . 27172 1 103 . 1 1 22 22 THR CB C 13 71.374 . . . . . . . 22 T CB . 27172 1 104 . 1 1 22 22 THR N N 15 108.513 . . . . . . . 22 T N . 27172 1 105 . 1 1 23 23 ILE H H 1 8.478 . . . . . . . 23 I H . 27172 1 106 . 1 1 23 23 ILE CA C 13 62.267 . . . . . . . 23 I CA . 27172 1 107 . 1 1 23 23 ILE CB C 13 34.863 . . . . . . . 23 I CB . 27172 1 108 . 1 1 23 23 ILE N N 15 121.316 . . . . . . . 23 I N . 27172 1 109 . 1 1 24 24 GLU H H 1 9.868 . . . . . . . 24 E H . 27172 1 110 . 1 1 24 24 GLU C C 13 178.857 . . . . . . . 24 E CO . 27172 1 111 . 1 1 24 24 GLU CA C 13 60.567 . . . . . . . 24 E CA . 27172 1 112 . 1 1 24 24 GLU CB C 13 28.523 . . . . . . . 24 E CB . 27172 1 113 . 1 1 24 24 GLU N N 15 120.791 . . . . . . . 24 E N . 27172 1 114 . 1 1 25 25 ASN H H 1 8.006 . . . . . . . 25 N H . 27172 1 115 . 1 1 25 25 ASN C C 13 178.091 . . . . . . . 25 N CO . 27172 1 116 . 1 1 25 25 ASN CA C 13 56.151 . . . . . . . 25 N CA . 27172 1 117 . 1 1 25 25 ASN CB C 13 38.525 . . . . . . . 25 N CB . 27172 1 118 . 1 1 25 25 ASN N N 15 121.254 . . . . . . . 25 N N . 27172 1 119 . 1 1 26 26 ALA H H 1 8.140 . . . . . . . 26 A H . 27172 1 120 . 1 1 26 26 ALA C C 13 179.134 . . . . . . . 26 A CO . 27172 1 121 . 1 1 26 26 ALA CA C 13 55.893 . . . . . . . 26 A CA . 27172 1 122 . 1 1 26 26 ALA CB C 13 16.038 . . . . . . . 26 A CB . 27172 1 123 . 1 1 26 26 ALA N N 15 123.133 . . . . . . . 26 A N . 27172 1 124 . 1 1 27 27 LYS H H 1 8.516 . . . . . . . 27 K H . 27172 1 125 . 1 1 27 27 LYS C C 13 180.419 . . . . . . . 27 K CO . 27172 1 126 . 1 1 27 27 LYS CA C 13 59.112 . . . . . . . 27 K CA . 27172 1 127 . 1 1 27 27 LYS CB C 13 33.850 . . . . . . . 27 K CB . 27172 1 128 . 1 1 27 27 LYS N N 15 116.912 . . . . . . . 27 K N . 27172 1 129 . 1 1 28 28 ALA H H 1 8.100 . . . . . . . 28 A H . 27172 1 130 . 1 1 28 28 ALA C C 13 180.235 . . . . . . . 28 A CO . 27172 1 131 . 1 1 28 28 ALA CA C 13 55.381 . . . . . . . 28 A CA . 27172 1 132 . 1 1 28 28 ALA CB C 13 17.733 . . . . . . . 28 A CB . 27172 1 133 . 1 1 28 28 ALA N N 15 124.316 . . . . . . . 28 A N . 27172 1 134 . 1 1 29 29 LYS H H 1 7.838 . . . . . . . 29 K H . 27172 1 135 . 1 1 29 29 LYS C C 13 180.209 . . . . . . . 29 K CO . 27172 1 136 . 1 1 29 29 LYS CA C 13 59.664 . . . . . . . 29 K CA . 27172 1 137 . 1 1 29 29 LYS CB C 13 33.294 . . . . . . . 29 K CB . 27172 1 138 . 1 1 29 29 LYS N N 15 119.847 . . . . . . . 29 K N . 27172 1 139 . 1 1 30 30 ILE H H 1 8.196 . . . . . . . 30 I H . 27172 1 140 . 1 1 30 30 ILE C C 13 178.133 . . . . . . . 30 I CO . 27172 1 141 . 1 1 30 30 ILE CA C 13 66.019 . . . . . . . 30 I CA . 27172 1 142 . 1 1 30 30 ILE CB C 13 36.844 . . . . . . . 30 I CB . 27172 1 143 . 1 1 30 30 ILE N N 15 121.710 . . . . . . . 30 I N . 27172 1 144 . 1 1 31 31 GLN H H 1 8.556 . . . . . . . 31 Q H . 27172 1 145 . 1 1 31 31 GLN C C 13 178.737 . . . . . . . 31 Q CO . 27172 1 146 . 1 1 31 31 GLN CA C 13 59.996 . . . . . . . 31 Q CA . 27172 1 147 . 1 1 31 31 GLN CB C 13 27.779 . . . . . . . 31 Q CB . 27172 1 148 . 1 1 31 31 GLN N N 15 123.653 . . . . . . . 31 Q N . 27172 1 149 . 1 1 32 32 ASP H H 1 8.018 . . . . . . . 32 D H . 27172 1 150 . 1 1 32 32 ASP C C 13 177.238 . . . . . . . 32 D CO . 27172 1 151 . 1 1 32 32 ASP CA C 13 57.396 . . . . . . . 32 D CA . 27172 1 152 . 1 1 32 32 ASP CB C 13 40.814 . . . . . . . 32 D CB . 27172 1 153 . 1 1 32 32 ASP N N 15 119.782 . . . . . . . 32 D N . 27172 1 154 . 1 1 33 33 LYS H H 1 7.375 . . . . . . . 33 K H . 27172 1 155 . 1 1 33 33 LYS C C 13 177.749 . . . . . . . 33 K CO . 27172 1 156 . 1 1 33 33 LYS CA C 13 58.219 . . . . . . . 33 K CA . 27172 1 157 . 1 1 33 33 LYS CB C 13 34.172 . . . . . . . 33 K CB . 27172 1 158 . 1 1 33 33 LYS N N 15 115.502 . . . . . . . 33 K N . 27172 1 159 . 1 1 34 34 GLU H H 1 8.724 . . . . . . . 34 E H . 27172 1 160 . 1 1 34 34 GLU C C 13 177.842 . . . . . . . 34 E CO . 27172 1 161 . 1 1 34 34 GLU CA C 13 55.356 . . . . . . . 34 E CA . 27172 1 162 . 1 1 34 34 GLU CB C 13 33.153 . . . . . . . 34 E CB . 27172 1 163 . 1 1 34 34 GLU N N 15 114.390 . . . . . . . 34 E N . 27172 1 164 . 1 1 35 35 GLY H H 1 8.574 . . . . . . . 35 G H . 27172 1 165 . 1 1 35 35 GLY C C 13 173.827 . . . . . . . 35 G CO . 27172 1 166 . 1 1 35 35 GLY CA C 13 46.067 . . . . . . . 35 G CA . 27172 1 167 . 1 1 35 35 GLY N N 15 108.942 . . . . . . . 35 G N . 27172 1 168 . 1 1 36 36 ILE H H 1 6.156 . . . . . . . 36 I H . 27172 1 169 . 1 1 36 36 ILE CA C 13 57.721 . . . . . . . 36 I CA . 27172 1 170 . 1 1 36 36 ILE CB C 13 40.518 . . . . . . . 36 I CB . 27172 1 171 . 1 1 36 36 ILE N N 15 120.202 . . . . . . . 36 I N . 27172 1 172 . 1 1 38 38 PRO C C 13 178.195 . . . . . . . 38 P CO . 27172 1 173 . 1 1 38 38 PRO CA C 13 66.112 . . . . . . . 38 P CA . 27172 1 174 . 1 1 38 38 PRO CB C 13 32.872 . . . . . . . 38 P CB . 27172 1 175 . 1 1 39 39 ASP H H 1 8.545 . . . . . . . 39 D H . 27172 1 176 . 1 1 39 39 ASP C C 13 177.007 . . . . . . . 39 D CO . 27172 1 177 . 1 1 39 39 ASP CA C 13 55.815 . . . . . . . 39 D CA . 27172 1 178 . 1 1 39 39 ASP CB C 13 39.835 . . . . . . . 39 D CB . 27172 1 179 . 1 1 39 39 ASP N N 15 113.726 . . . . . . . 39 D N . 27172 1 180 . 1 1 40 40 GLN H H 1 7.852 . . . . . . . 40 Q H . 27172 1 181 . 1 1 40 40 GLN C C 13 175.226 . . . . . . . 40 Q CO . 27172 1 182 . 1 1 40 40 GLN CA C 13 55.689 . . . . . . . 40 Q CA . 27172 1 183 . 1 1 40 40 GLN CB C 13 30.282 . . . . . . . 40 Q CB . 27172 1 184 . 1 1 40 40 GLN N N 15 117.081 . . . . . . . 40 Q N . 27172 1 185 . 1 1 41 41 GLN H H 1 7.495 . . . . . . . 41 Q H . 27172 1 186 . 1 1 41 41 GLN C C 13 176.114 . . . . . . . 41 Q CO . 27172 1 187 . 1 1 41 41 GLN CA C 13 56.558 . . . . . . . 41 Q CA . 27172 1 188 . 1 1 41 41 GLN CB C 13 31.675 . . . . . . . 41 Q CB . 27172 1 189 . 1 1 41 41 GLN N N 15 118.127 . . . . . . . 41 Q N . 27172 1 190 . 1 1 42 42 ARG H H 1 8.553 . . . . . . . 42 R H . 27172 1 191 . 1 1 42 42 ARG C C 13 173.917 . . . . . . . 42 R CO . 27172 1 192 . 1 1 42 42 ARG CA C 13 55.089 . . . . . . . 42 R CA . 27172 1 193 . 1 1 42 42 ARG CB C 13 31.719 . . . . . . . 42 R CB . 27172 1 194 . 1 1 42 42 ARG N N 15 122.997 . . . . . . . 42 R N . 27172 1 195 . 1 1 43 43 LEU H H 1 8.812 . . . . . . . 43 L H . 27172 1 196 . 1 1 43 43 LEU C C 13 175.206 . . . . . . . 43 L CO . 27172 1 197 . 1 1 43 43 LEU CA C 13 53.146 . . . . . . . 43 L CA . 27172 1 198 . 1 1 43 43 LEU CB C 13 45.722 . . . . . . . 43 L CB . 27172 1 199 . 1 1 43 43 LEU N N 15 124.400 . . . . . . . 43 L N . 27172 1 200 . 1 1 44 44 ILE H H 1 9.045 . . . . . . . 44 I H . 27172 1 201 . 1 1 44 44 ILE C C 13 175.844 . . . . . . . 44 I CO . 27172 1 202 . 1 1 44 44 ILE CA C 13 59.018 . . . . . . . 44 I CA . 27172 1 203 . 1 1 44 44 ILE CB C 13 41.263 . . . . . . . 44 I CB . 27172 1 204 . 1 1 44 44 ILE N N 15 122.286 . . . . . . . 44 I N . 27172 1 205 . 1 1 45 45 PHE H H 1 8.844 . . . . . . . 45 F H . 27172 1 206 . 1 1 45 45 PHE C C 13 174.448 . . . . . . . 45 F CO . 27172 1 207 . 1 1 45 45 PHE CA C 13 56.651 . . . . . . . 45 F CA . 27172 1 208 . 1 1 45 45 PHE CB C 13 43.739 . . . . . . . 45 F CB . 27172 1 209 . 1 1 45 45 PHE N N 15 125.476 . . . . . . . 45 F N . 27172 1 210 . 1 1 46 46 ALA H H 1 8.922 . . . . . . . 46 A H . 27172 1 211 . 1 1 46 46 ALA C C 13 177.224 . . . . . . . 46 A CO . 27172 1 212 . 1 1 46 46 ALA CA C 13 52.638 . . . . . . . 46 A CA . 27172 1 213 . 1 1 46 46 ALA CB C 13 16.587 . . . . . . . 46 A CB . 27172 1 214 . 1 1 46 46 ALA N N 15 132.816 . . . . . . . 46 A N . 27172 1 215 . 1 1 47 47 GLY H H 1 8.175 . . . . . . . 47 G H . 27172 1 216 . 1 1 47 47 GLY C C 13 173.730 . . . . . . . 47 G CO . 27172 1 217 . 1 1 47 47 GLY CA C 13 45.472 . . . . . . . 47 G CA . 27172 1 218 . 1 1 47 47 GLY N N 15 102.593 . . . . . . . 47 G N . 27172 1 219 . 1 1 48 48 LYS H H 1 7.986 . . . . . . . 48 K H . 27172 1 220 . 1 1 48 48 LYS C C 13 174.585 . . . . . . . 48 K CO . 27172 1 221 . 1 1 48 48 LYS CA C 13 54.703 . . . . . . . 48 K CA . 27172 1 222 . 1 1 48 48 LYS CB C 13 34.476 . . . . . . . 48 K CB . 27172 1 223 . 1 1 48 48 LYS N N 15 121.952 . . . . . . . 48 K N . 27172 1 224 . 1 1 49 49 GLN H H 1 8.634 . . . . . . . 49 Q H . 27172 1 225 . 1 1 49 49 GLN C C 13 175.490 . . . . . . . 49 Q CO . 27172 1 226 . 1 1 49 49 GLN CA C 13 55.838 . . . . . . . 49 Q CA . 27172 1 227 . 1 1 49 49 GLN CB C 13 29.158 . . . . . . . 49 Q CB . 27172 1 228 . 1 1 49 49 GLN N N 15 122.806 . . . . . . . 49 Q N . 27172 1 229 . 1 1 50 50 LEU H H 1 8.520 . . . . . . . 50 L H . 27172 1 230 . 1 1 50 50 LEU C C 13 176.605 . . . . . . . 50 L CO . 27172 1 231 . 1 1 50 50 LEU CA C 13 54.382 . . . . . . . 50 L CA . 27172 1 232 . 1 1 50 50 LEU CB C 13 41.257 . . . . . . . 50 L CB . 27172 1 233 . 1 1 50 50 LEU N N 15 125.728 . . . . . . . 50 L N . 27172 1 234 . 1 1 51 51 GLU H H 1 8.381 . . . . . . . 51 E H . 27172 1 235 . 1 1 51 51 GLU C C 13 175.508 . . . . . . . 51 E CO . 27172 1 236 . 1 1 51 51 GLU CA C 13 55.993 . . . . . . . 51 E CA . 27172 1 237 . 1 1 51 51 GLU CB C 13 31.620 . . . . . . . 51 E CB . 27172 1 238 . 1 1 51 51 GLU N N 15 123.345 . . . . . . . 51 E N . 27172 1 239 . 1 1 52 52 ASP H H 1 8.164 . . . . . . . 52 D H . 27172 1 240 . 1 1 52 52 ASP CA C 13 56.578 . . . . . . . 52 D CA . 27172 1 241 . 1 1 52 52 ASP CB C 13 40.820 . . . . . . . 52 D CB . 27172 1 242 . 1 1 52 52 ASP N N 15 120.515 . . . . . . . 52 D N . 27172 1 243 . 1 1 53 53 GLY C C 13 174.817 . . . . . . . 53 G CO . 27172 1 244 . 1 1 53 53 GLY CA C 13 45.391 . . . . . . . 53 G CA . 27172 1 245 . 1 1 54 54 ARG H H 1 7.437 . . . . . . . 54 R H . 27172 1 246 . 1 1 54 54 ARG C C 13 175.293 . . . . . . . 54 R CO . 27172 1 247 . 1 1 54 54 ARG CA C 13 54.424 . . . . . . . 54 R CA . 27172 1 248 . 1 1 54 54 ARG CB C 13 32.514 . . . . . . . 54 R CB . 27172 1 249 . 1 1 54 54 ARG N N 15 119.371 . . . . . . . 54 R N . 27172 1 250 . 1 1 55 55 THR H H 1 8.767 . . . . . . . 55 T H . 27172 1 251 . 1 1 55 55 THR C C 13 176.349 . . . . . . . 55 T CO . 27172 1 252 . 1 1 55 55 THR CA C 13 59.906 . . . . . . . 55 T CA . 27172 1 253 . 1 1 55 55 THR CB C 13 72.010 . . . . . . . 55 T CB . 27172 1 254 . 1 1 55 55 THR N N 15 108.865 . . . . . . . 55 T N . 27172 1 255 . 1 1 56 56 LEU H H 1 8.320 . . . . . . . 56 L H . 27172 1 256 . 1 1 56 56 LEU C C 13 180.812 . . . . . . . 56 L CO . 27172 1 257 . 1 1 56 56 LEU CA C 13 58.971 . . . . . . . 56 L CA . 27172 1 258 . 1 1 56 56 LEU CB C 13 39.949 . . . . . . . 56 L CB . 27172 1 259 . 1 1 56 56 LEU N N 15 118.782 . . . . . . . 56 L N . 27172 1 260 . 1 1 57 57 SER H H 1 8.531 . . . . . . . 57 S H . 27172 1 261 . 1 1 57 57 SER C C 13 178.196 . . . . . . . 57 S CO . 27172 1 262 . 1 1 57 57 SER CA C 13 60.998 . . . . . . . 57 S CA . 27172 1 263 . 1 1 57 57 SER CB C 13 62.344 . . . . . . . 57 S CB . 27172 1 264 . 1 1 57 57 SER N N 15 113.461 . . . . . . . 57 S N . 27172 1 265 . 1 1 58 58 ASP H H 1 7.938 . . . . . . . 58 D H . 27172 1 266 . 1 1 58 58 ASP C C 13 177.250 . . . . . . . 58 D CO . 27172 1 267 . 1 1 58 58 ASP CA C 13 57.322 . . . . . . . 58 D CA . 27172 1 268 . 1 1 58 58 ASP CB C 13 40.216 . . . . . . . 58 D CB . 27172 1 269 . 1 1 58 58 ASP N N 15 124.677 . . . . . . . 58 D N . 27172 1 270 . 1 1 59 59 TYR H H 1 7.273 . . . . . . . 59 Y H . 27172 1 271 . 1 1 59 59 TYR C C 13 174.685 . . . . . . . 59 Y CO . 27172 1 272 . 1 1 59 59 TYR CA C 13 58.204 . . . . . . . 59 Y CA . 27172 1 273 . 1 1 59 59 TYR CB C 13 39.839 . . . . . . . 59 Y CB . 27172 1 274 . 1 1 59 59 TYR N N 15 115.847 . . . . . . . 59 Y N . 27172 1 275 . 1 1 60 60 ASN H H 1 8.186 . . . . . . . 60 N H . 27172 1 276 . 1 1 60 60 ASN C C 13 174.170 . . . . . . . 60 N CO . 27172 1 277 . 1 1 60 60 ASN CA C 13 54.219 . . . . . . . 60 N CA . 27172 1 278 . 1 1 60 60 ASN CB C 13 37.356 . . . . . . . 60 N CB . 27172 1 279 . 1 1 60 60 ASN N N 15 115.789 . . . . . . . 60 N N . 27172 1 280 . 1 1 61 61 ILE H H 1 7.137 . . . . . . . 61 I H . 27172 1 281 . 1 1 61 61 ILE C C 13 174.351 . . . . . . . 61 I CO . 27172 1 282 . 1 1 61 61 ILE CA C 13 62.477 . . . . . . . 61 I CA . 27172 1 283 . 1 1 61 61 ILE CB C 13 36.878 . . . . . . . 61 I CB . 27172 1 284 . 1 1 61 61 ILE N N 15 118.811 . . . . . . . 61 I N . 27172 1 285 . 1 1 62 62 GLN H H 1 7.639 . . . . . . . 62 Q H . 27172 1 286 . 1 1 62 62 GLN C C 13 175.412 . . . . . . . 62 Q CO . 27172 1 287 . 1 1 62 62 GLN CA C 13 53.619 . . . . . . . 62 Q CA . 27172 1 288 . 1 1 62 62 GLN CB C 13 31.921 . . . . . . . 62 Q CB . 27172 1 289 . 1 1 62 62 GLN N N 15 125.175 . . . . . . . 62 Q N . 27172 1 290 . 1 1 63 63 LYS H H 1 8.486 . . . . . . . 63 K H . 27172 1 291 . 1 1 63 63 LYS C C 13 176.020 . . . . . . . 63 K CO . 27172 1 292 . 1 1 63 63 LYS CA C 13 58.044 . . . . . . . 63 K CA . 27172 1 293 . 1 1 63 63 LYS CB C 13 32.483 . . . . . . . 63 K CB . 27172 1 294 . 1 1 63 63 LYS N N 15 120.652 . . . . . . . 63 K N . 27172 1 295 . 1 1 64 64 GLU H H 1 9.329 . . . . . . . 64 E H . 27172 1 296 . 1 1 64 64 GLU C C 13 175.150 . . . . . . . 64 E CO . 27172 1 297 . 1 1 64 64 GLU CA C 13 58.256 . . . . . . . 64 E CA . 27172 1 298 . 1 1 64 64 GLU CB C 13 26.059 . . . . . . . 64 E CB . 27172 1 299 . 1 1 64 64 GLU N N 15 115.006 . . . . . . . 64 E N . 27172 1 300 . 1 1 65 65 SER H H 1 7.804 . . . . . . . 65 S H . 27172 1 301 . 1 1 65 65 SER C C 13 172.032 . . . . . . . 65 S CO . 27172 1 302 . 1 1 65 65 SER CA C 13 61.086 . . . . . . . 65 S CA . 27172 1 303 . 1 1 65 65 SER CB C 13 64.788 . . . . . . . 65 S CB . 27172 1 304 . 1 1 65 65 SER N N 15 115.362 . . . . . . . 65 S N . 27172 1 305 . 1 1 66 66 THR H H 1 8.734 . . . . . . . 66 T H . 27172 1 306 . 1 1 66 66 THR C C 13 173.703 . . . . . . . 66 T CO . 27172 1 307 . 1 1 66 66 THR CA C 13 62.494 . . . . . . . 66 T CA . 27172 1 308 . 1 1 66 66 THR CB C 13 70.026 . . . . . . . 66 T CB . 27172 1 309 . 1 1 66 66 THR N N 15 117.238 . . . . . . . 66 T N . 27172 1 310 . 1 1 67 67 LEU H H 1 9.449 . . . . . . . 67 L H . 27172 1 311 . 1 1 67 67 LEU C C 13 175.518 . . . . . . . 67 L CO . 27172 1 312 . 1 1 67 67 LEU CA C 13 53.990 . . . . . . . 67 L CA . 27172 1 313 . 1 1 67 67 LEU CB C 13 44.513 . . . . . . . 67 L CB . 27172 1 314 . 1 1 67 67 LEU N N 15 127.841 . . . . . . . 67 L N . 27172 1 315 . 1 1 68 68 HIS H H 1 9.234 . . . . . . . 68 H H . 27172 1 316 . 1 1 68 68 HIS C C 13 173.176 . . . . . . . 68 H CO . 27172 1 317 . 1 1 68 68 HIS CA C 13 55.393 . . . . . . . 68 H CA . 27172 1 318 . 1 1 68 68 HIS CB C 13 31.292 . . . . . . . 68 H CB . 27172 1 319 . 1 1 68 68 HIS N N 15 118.461 . . . . . . . 68 H N . 27172 1 320 . 1 1 69 69 LEU H H 1 8.310 . . . . . . . 69 L H . 27172 1 321 . 1 1 69 69 LEU C C 13 175.265 . . . . . . . 69 L CO . 27172 1 322 . 1 1 69 69 LEU CA C 13 53.894 . . . . . . . 69 L CA . 27172 1 323 . 1 1 69 69 LEU CB C 13 44.388 . . . . . . . 69 L CB . 27172 1 324 . 1 1 69 69 LEU N N 15 124.207 . . . . . . . 69 L N . 27172 1 325 . 1 1 70 70 VAL H H 1 9.201 . . . . . . . 70 V H . 27172 1 326 . 1 1 70 70 VAL C C 13 173.892 . . . . . . . 70 V CO . 27172 1 327 . 1 1 70 70 VAL CA C 13 60.701 . . . . . . . 70 V CA . 27172 1 328 . 1 1 70 70 VAL CB C 13 34.933 . . . . . . . 70 V CB . 27172 1 329 . 1 1 70 70 VAL N N 15 127.112 . . . . . . . 70 V N . 27172 1 330 . 1 1 71 71 LEU H H 1 8.177 . . . . . . . 71 L H . 27172 1 331 . 1 1 71 71 LEU C C 13 177.811 . . . . . . . 71 L CO . 27172 1 332 . 1 1 71 71 LEU CA C 13 54.095 . . . . . . . 71 L CA . 27172 1 333 . 1 1 71 71 LEU CB C 13 42.855 . . . . . . . 71 L CB . 27172 1 334 . 1 1 71 71 LEU N N 15 123.329 . . . . . . . 71 L N . 27172 1 335 . 1 1 72 72 ARG H H 1 8.640 . . . . . . . 72 R H . 27172 1 336 . 1 1 72 72 ARG C C 13 175.227 . . . . . . . 72 R CO . 27172 1 337 . 1 1 72 72 ARG CA C 13 55.491 . . . . . . . 72 R CA . 27172 1 338 . 1 1 72 72 ARG CB C 13 31.416 . . . . . . . 72 R CB . 27172 1 339 . 1 1 72 72 ARG N N 15 123.900 . . . . . . . 72 R N . 27172 1 340 . 1 1 73 73 LEU H H 1 8.374 . . . . . . . 73 L H . 27172 1 341 . 1 1 73 73 LEU C C 13 177.390 . . . . . . . 73 L CO . 27172 1 342 . 1 1 73 73 LEU CA C 13 55.136 . . . . . . . 73 L CA . 27172 1 343 . 1 1 73 73 LEU CB C 13 42.369 . . . . . . . 73 L CB . 27172 1 344 . 1 1 73 73 LEU N N 15 124.442 . . . . . . . 73 L N . 27172 1 345 . 1 1 74 74 ARG H H 1 8.388 . . . . . . . 74 R H . 27172 1 346 . 1 1 74 74 ARG C C 13 176.701 . . . . . . . 74 R CO . 27172 1 347 . 1 1 74 74 ARG CA C 13 56.131 . . . . . . . 74 R CA . 27172 1 348 . 1 1 74 74 ARG CB C 13 31.046 . . . . . . . 74 R CB . 27172 1 349 . 1 1 74 74 ARG N N 15 122.337 . . . . . . . 74 R N . 27172 1 350 . 1 1 75 75 GLY H H 1 8.490 . . . . . . . 75 G H . 27172 1 351 . 1 1 75 75 GLY C C 13 174.463 . . . . . . . 75 G CO . 27172 1 352 . 1 1 75 75 GLY CA C 13 45.167 . . . . . . . 75 G CA . 27172 1 353 . 1 1 75 75 GLY N N 15 110.370 . . . . . . . 75 G N . 27172 1 354 . 1 1 76 76 GLY H H 1 8.320 . . . . . . . 76 G H . 27172 1 355 . 1 1 76 76 GLY C C 13 173.865 . . . . . . . 76 G CO . 27172 1 356 . 1 1 76 76 GLY CA C 13 45.062 . . . . . . . 76 G CA . 27172 1 357 . 1 1 76 76 GLY N N 15 108.382 . . . . . . . 76 G N . 27172 1 358 . 1 1 77 77 HIS H H 1 8.433 . . . . . . . 77 H H . 27172 1 359 . 1 1 77 77 HIS C C 13 173.598 . . . . . . . 77 H CO . 27172 1 360 . 1 1 77 77 HIS CA C 13 55.544 . . . . . . . 77 H CA . 27172 1 361 . 1 1 77 77 HIS CB C 13 29.383 . . . . . . . 77 H CB . 27172 1 362 . 1 1 77 77 HIS N N 15 118.040 . . . . . . . 77 H N . 27172 1 363 . 1 1 78 78 HIS H H 1 8.346 . . . . . . . 78 H H . 27172 1 364 . 1 1 78 78 HIS CA C 13 57.189 . . . . . . . 78 H CA . 27172 1 365 . 1 1 78 78 HIS CB C 13 29.707 . . . . . . . 78 H CB . 27172 1 366 . 1 1 78 78 HIS N N 15 125.478 . . . . . . . 78 H N . 27172 1 stop_ save_