data_19769 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19769 _Entry.Title ; Backbone Chemical Shifts of the designed protein Z-L2LBT variant A ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2014-02-05 _Entry.Accession_date 2014-02-05 _Entry.Last_release_date 2015-12-29 _Entry.Original_release_date 2015-12-29 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.81 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _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.Entry_ID 1 Ganesh Subedi . P. . 19769 2 Adam Barb . W. . 19769 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Iowa State University' . 19769 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19769 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 161 19769 '15N chemical shifts' 61 19769 '1H chemical shifts' 61 19769 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 . . 2015-12-29 . original BMRB . 19769 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 19769 _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 ; An encodable lanthanide binding tag with reduced size and flexibility for measuring residual dipolar couplings and pseudocontact shifts in large proteins ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _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.Entry_ID _Citation_author.Citation_ID 1 Ganesh Subedi . P. . 19769 1 2 Adam Barb . W. . 19769 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19769 _Assembly.ID 1 _Assembly.Name 'Z-L2LBT variant A' _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 'Z-L2LBT variant A' 1 $Z-L2LBT_variant_A A . yes native no no . . . 19769 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Z-L2LBT_variant_A _Entity.Sf_category entity _Entity.Sf_framecode Z-L2LBT_variant_A _Entity.Entry_ID 19769 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Z-L2LBT_variant_A _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 ; MGSSHHHHHHSSGVDNKFNK EQQNAFYEILHLPNLNEEQR NAFIQSLKDYIDTNNDGAYE GDELQSADLLAEAKKLNDAQ APK ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites yes _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 83 _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 1 MET . 19769 1 2 2 GLY . 19769 1 3 3 SER . 19769 1 4 4 SER . 19769 1 5 5 HIS . 19769 1 6 6 HIS . 19769 1 7 7 HIS . 19769 1 8 8 HIS . 19769 1 9 9 HIS . 19769 1 10 10 HIS . 19769 1 11 11 SER . 19769 1 12 12 SER . 19769 1 13 13 GLY . 19769 1 14 14 VAL . 19769 1 15 15 ASP . 19769 1 16 16 ASN . 19769 1 17 17 LYS . 19769 1 18 18 PHE . 19769 1 19 19 ASN . 19769 1 20 20 LYS . 19769 1 21 21 GLU . 19769 1 22 22 GLN . 19769 1 23 23 GLN . 19769 1 24 24 ASN . 19769 1 25 25 ALA . 19769 1 26 26 PHE . 19769 1 27 27 TYR . 19769 1 28 28 GLU . 19769 1 29 29 ILE . 19769 1 30 30 LEU . 19769 1 31 31 HIS . 19769 1 32 32 LEU . 19769 1 33 33 PRO . 19769 1 34 34 ASN . 19769 1 35 35 LEU . 19769 1 36 36 ASN . 19769 1 37 37 GLU . 19769 1 38 38 GLU . 19769 1 39 39 GLN . 19769 1 40 40 ARG . 19769 1 41 41 ASN . 19769 1 42 42 ALA . 19769 1 43 43 PHE . 19769 1 44 44 ILE . 19769 1 45 45 GLN . 19769 1 46 46 SER . 19769 1 47 47 LEU . 19769 1 48 48 LYS . 19769 1 49 49 ASP . 19769 1 50 50 TYR . 19769 1 51 51 ILE . 19769 1 52 52 ASP . 19769 1 53 53 THR . 19769 1 54 54 ASN . 19769 1 55 55 ASN . 19769 1 56 56 ASP . 19769 1 57 57 GLY . 19769 1 58 58 ALA . 19769 1 59 59 TYR . 19769 1 60 60 GLU . 19769 1 61 61 GLY . 19769 1 62 62 ASP . 19769 1 63 63 GLU . 19769 1 64 64 LEU . 19769 1 65 65 GLN . 19769 1 66 66 SER . 19769 1 67 67 ALA . 19769 1 68 68 ASP . 19769 1 69 69 LEU . 19769 1 70 70 LEU . 19769 1 71 71 ALA . 19769 1 72 72 GLU . 19769 1 73 73 ALA . 19769 1 74 74 LYS . 19769 1 75 75 LYS . 19769 1 76 76 LEU . 19769 1 77 77 ASN . 19769 1 78 78 ASP . 19769 1 79 79 ALA . 19769 1 80 80 GLN . 19769 1 81 81 ALA . 19769 1 82 82 PRO . 19769 1 83 83 LYS . 19769 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 19769 1 . GLY 2 2 19769 1 . SER 3 3 19769 1 . SER 4 4 19769 1 . HIS 5 5 19769 1 . HIS 6 6 19769 1 . HIS 7 7 19769 1 . HIS 8 8 19769 1 . HIS 9 9 19769 1 . HIS 10 10 19769 1 . SER 11 11 19769 1 . SER 12 12 19769 1 . GLY 13 13 19769 1 . VAL 14 14 19769 1 . ASP 15 15 19769 1 . ASN 16 16 19769 1 . LYS 17 17 19769 1 . PHE 18 18 19769 1 . ASN 19 19 19769 1 . LYS 20 20 19769 1 . GLU 21 21 19769 1 . GLN 22 22 19769 1 . GLN 23 23 19769 1 . ASN 24 24 19769 1 . ALA 25 25 19769 1 . PHE 26 26 19769 1 . TYR 27 27 19769 1 . GLU 28 28 19769 1 . ILE 29 29 19769 1 . LEU 30 30 19769 1 . HIS 31 31 19769 1 . LEU 32 32 19769 1 . PRO 33 33 19769 1 . ASN 34 34 19769 1 . LEU 35 35 19769 1 . ASN 36 36 19769 1 . GLU 37 37 19769 1 . GLU 38 38 19769 1 . GLN 39 39 19769 1 . ARG 40 40 19769 1 . ASN 41 41 19769 1 . ALA 42 42 19769 1 . PHE 43 43 19769 1 . ILE 44 44 19769 1 . GLN 45 45 19769 1 . SER 46 46 19769 1 . LEU 47 47 19769 1 . LYS 48 48 19769 1 . ASP 49 49 19769 1 . TYR 50 50 19769 1 . ILE 51 51 19769 1 . ASP 52 52 19769 1 . THR 53 53 19769 1 . ASN 54 54 19769 1 . ASN 55 55 19769 1 . ASP 56 56 19769 1 . GLY 57 57 19769 1 . ALA 58 58 19769 1 . TYR 59 59 19769 1 . GLU 60 60 19769 1 . GLY 61 61 19769 1 . ASP 62 62 19769 1 . GLU 63 63 19769 1 . LEU 64 64 19769 1 . GLN 65 65 19769 1 . SER 66 66 19769 1 . ALA 67 67 19769 1 . ASP 68 68 19769 1 . LEU 69 69 19769 1 . LEU 70 70 19769 1 . ALA 71 71 19769 1 . GLU 72 72 19769 1 . ALA 73 73 19769 1 . LYS 74 74 19769 1 . LYS 75 75 19769 1 . LEU 76 76 19769 1 . ASN 77 77 19769 1 . ASP 78 78 19769 1 . ALA 79 79 19769 1 . GLN 80 80 19769 1 . ALA 81 81 19769 1 . PRO 82 82 19769 1 . LYS 83 83 19769 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 19769 _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 $Z-L2LBT_variant_A . . 'no natural source' . . . . . . . . . . . . . . . . . . . . . . 19769 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 19769 _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 $Z-L2LBT_variant_A . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pET29 . . . 19769 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 19769 _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 'Z-L2LBT variant A' '[U-98% 13C; U-98% 15N]' . . 1 $Z-L2LBT_variant_A . . 150 . . uM . . . . 19769 1 2 '3-(N-morpholino)propanesulfonic acid (MOPS)' 'natural abundance' . . . . . . 25 . . mM . . . . 19769 1 3 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 19769 1 4 '4,4-dimethyl-4-silapentane-1-sulfonic acid (DSS)' 'natural abundance' . . . . . . 0.5 . . mM . . . . 19769 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 19769 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.1 . M 19769 1 pH 8.0 . pH 19769 1 pressure 1 . atm 19769 1 temperature 283.15 . K 19769 1 stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 19769 _Software.ID 1 _Software.Name SPARKY _Software.Version 3.115 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 19769 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 19769 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 19769 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model VXRS _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 19769 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model VXRS _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_3 _NMR_spectrometer.Entry_ID 19769 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _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 19769 _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 Varian VXRS . 900 . . . 19769 1 2 spectrometer_2 Varian VXRS . 800 . . . 19769 1 3 spectrometer_3 Bruker Avance . 700 . . . 19769 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 19769 _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 . . . . . . . . . . . . . . . . . . . . . 19769 1 2 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19769 1 3 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19769 1 4 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19769 1 5 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19769 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 19769 _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.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl carbon' . . . . ppm 0.7 internal indirect 0.251449530 . . . . . . . . . 19769 1 H 1 DSS 'methyl carbon' . . . . ppm 0.7 internal direct 1 . . . . . . . . . 19769 1 N 15 DSS 'methyl carbon' . . . . ppm 0.7 internal indirect 0.101329118 . . . . . . . . . 19769 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 19769 _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' . . . 19769 1 2 '3D HNCA' . . . 19769 1 3 '3D HNCACB' . . . 19769 1 4 '3D CBCA(CO)NH' . . . 19769 1 5 '3D HNCO' . . . 19769 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 13 13 GLY H H 1 8.47 0.01 . 1 . . . . 13 GLY H . 19769 1 2 . 1 1 13 13 GLY C C 13 174.246 0.1 . 1 . . . . 13 GLY C . 19769 1 3 . 1 1 13 13 GLY CA C 13 45.339 0.1 . 1 . . . . 13 GLY CA . 19769 1 4 . 1 1 13 13 GLY N N 15 110.814 0.02 . 1 . . . . 13 GLY N . 19769 1 5 . 1 1 14 14 VAL H H 1 7.968 0.01 . 1 . . . . 14 VAL H . 19769 1 6 . 1 1 14 14 VAL C C 13 175.67 0.1 . 1 . . . . 14 VAL C . 19769 1 7 . 1 1 14 14 VAL CA C 13 62.404 0.1 . 1 . . . . 14 VAL CA . 19769 1 8 . 1 1 14 14 VAL CB C 13 32.644 0.1 . 1 . . . . 14 VAL CB . 19769 1 9 . 1 1 14 14 VAL N N 15 119.061 0.02 . 1 . . . . 14 VAL N . 19769 1 10 . 1 1 15 15 ASP H H 1 8.271 0.01 . 1 . . . . 15 ASP H . 19769 1 11 . 1 1 15 15 ASP C C 13 176.07 0.1 . 1 . . . . 15 ASP C . 19769 1 12 . 1 1 15 15 ASP CA C 13 54.066 0.1 . 1 . . . . 15 ASP CA . 19769 1 13 . 1 1 15 15 ASP CB C 13 41.028 0.1 . 1 . . . . 15 ASP CB . 19769 1 14 . 1 1 15 15 ASP N N 15 123.099 0.02 . 1 . . . . 15 ASP N . 19769 1 15 . 1 1 16 16 ASN H H 1 8.219 0.01 . 1 . . . . 16 ASN H . 19769 1 16 . 1 1 16 16 ASN C C 13 175.078 0.1 . 1 . . . . 16 ASN C . 19769 1 17 . 1 1 16 16 ASN CA C 13 53.754 0.1 . 1 . . . . 16 ASN CA . 19769 1 18 . 1 1 16 16 ASN CB C 13 38.64 0.1 . 1 . . . . 16 ASN CB . 19769 1 19 . 1 1 16 16 ASN N N 15 120.06 0.02 . 1 . . . . 16 ASN N . 19769 1 20 . 1 1 17 17 LYS H H 1 8.305 0.01 . 1 . . . . 17 LYS H . 19769 1 21 . 1 1 17 17 LYS C C 13 176.601 0.1 . 1 . . . . 17 LYS C . 19769 1 22 . 1 1 17 17 LYS CA C 13 56.385 0.1 . 1 . . . . 17 LYS CA . 19769 1 23 . 1 1 17 17 LYS CB C 13 32.107 0.1 . 1 . . . . 17 LYS CB . 19769 1 24 . 1 1 17 17 LYS N N 15 120.195 0.02 . 5 . . . . 17 LYS N . 19769 1 25 . 1 1 18 18 PHE H H 1 8.058 0.01 . 1 . . . . 18 PHE H . 19769 1 26 . 1 1 18 18 PHE N N 15 120.418 0.02 . 1 . . . . 18 PHE N . 19769 1 27 . 1 1 19 19 ASN H H 1 8.81 0.01 . 1 . . . . 19 ASN H . 19769 1 28 . 1 1 19 19 ASN C C 13 175.6 0.1 . 1 . . . . 19 ASN C . 19769 1 29 . 1 1 19 19 ASN CA C 13 52.169 0.1 . 1 . . . . 19 ASN CA . 19769 1 30 . 1 1 19 19 ASN CB C 13 38.368 0.1 . 1 . . . . 19 ASN CB . 19769 1 31 . 1 1 19 19 ASN N N 15 121.043 0.02 . 1 . . . . 19 ASN N . 19769 1 32 . 1 1 20 20 LYS H H 1 8.493 0.01 . 1 . . . . 20 LYS H . 19769 1 33 . 1 1 20 20 LYS C C 13 178.103 0.1 . 1 . . . . 20 LYS C . 19769 1 34 . 1 1 20 20 LYS CA C 13 59.824 0.1 . 1 . . . . 20 LYS CA . 19769 1 35 . 1 1 20 20 LYS CB C 13 32.257 0.1 . 1 . . . . 20 LYS CB . 19769 1 36 . 1 1 20 20 LYS N N 15 119.3 0.02 . 1 . . . . 20 LYS N . 19769 1 37 . 1 1 21 21 GLU H H 1 8.272 0.01 . 5 . . . . 21 GLU H . 19769 1 38 . 1 1 21 21 GLU C C 13 180 0.1 . 1 . . . . 21 GLU C . 19769 1 39 . 1 1 21 21 GLU CA C 13 59.852 0.1 . 5 . . . . 21 GLU CA . 19769 1 40 . 1 1 21 21 GLU CB C 13 28.942 0.1 . 1 . . . . 21 GLU CB . 19769 1 41 . 1 1 21 21 GLU N N 15 119.957 0.02 . 5 . . . . 21 GLU N . 19769 1 42 . 1 1 22 22 GLN H H 1 8.696 0.01 . 1 . . . . 22 GLN H . 19769 1 43 . 1 1 22 22 GLN C C 13 177.51 0.1 . 1 . . . . 22 GLN C . 19769 1 44 . 1 1 22 22 GLN CA C 13 58.688 0.1 . 1 . . . . 22 GLN CA . 19769 1 45 . 1 1 22 22 GLN CB C 13 29.215 0.1 . 1 . . . . 22 GLN CB . 19769 1 46 . 1 1 22 22 GLN N N 15 120.588 0.02 . 1 . . . . 22 GLN N . 19769 1 47 . 1 1 23 23 GLN H H 1 8.684 0.01 . 1 . . . . 23 GLN H . 19769 1 48 . 1 1 23 23 GLN C C 13 178.133 0.1 . 1 . . . . 23 GLN C . 19769 1 49 . 1 1 23 23 GLN CA C 13 58.897 0.1 . 1 . . . . 23 GLN CA . 19769 1 50 . 1 1 23 23 GLN CB C 13 28.884 0.1 . 1 . . . . 23 GLN CB . 19769 1 51 . 1 1 23 23 GLN N N 15 118.609 0.02 . 1 . . . . 23 GLN N . 19769 1 52 . 1 1 24 24 ASN H H 1 8.26 0.01 . 1 . . . . 24 ASN H . 19769 1 53 . 1 1 24 24 ASN C C 13 177.397 0.1 . 1 . . . . 24 ASN C . 19769 1 54 . 1 1 24 24 ASN CA C 13 56.186 0.1 . 1 . . . . 24 ASN CA . 19769 1 55 . 1 1 24 24 ASN CB C 13 38.262 0.1 . 1 . . . . 24 ASN CB . 19769 1 56 . 1 1 24 24 ASN N N 15 117.761 0.02 . 1 . . . . 24 ASN N . 19769 1 57 . 1 1 25 25 ALA H H 1 7.894 0.01 . 1 . . . . 25 ALA H . 19769 1 58 . 1 1 25 25 ALA C C 13 175.646 0.1 . 1 . . . . 25 ALA C . 19769 1 59 . 1 1 25 25 ALA CA C 13 55.321 0.1 . 1 . . . . 25 ALA CA . 19769 1 60 . 1 1 25 25 ALA CB C 13 18.193 0.1 . 1 . . . . 25 ALA CB . 19769 1 61 . 1 1 25 25 ALA N N 15 122.599 0.02 . 1 . . . . 25 ALA N . 19769 1 62 . 1 1 26 26 PHE H H 1 8.457 0.01 . 1 . . . . 26 PHE H . 19769 1 63 . 1 1 26 26 PHE N N 15 118.45 0.02 . 1 . . . . 26 PHE N . 19769 1 64 . 1 1 27 27 TYR C C 13 178.677 0.1 . 1 . . . . 27 TYR C . 19769 1 65 . 1 1 28 28 GLU H H 1 8.194 0.01 . 1 . . . . 28 GLU H . 19769 1 66 . 1 1 28 28 GLU C C 13 180.206 0.1 . 1 . . . . 28 GLU C . 19769 1 67 . 1 1 28 28 GLU CA C 13 60.161 0.1 . 1 . . . . 28 GLU CA . 19769 1 68 . 1 1 28 28 GLU CB C 13 29.704 0.1 . 1 . . . . 28 GLU CB . 19769 1 69 . 1 1 28 28 GLU N N 15 118.831 0.02 . 1 . . . . 28 GLU N . 19769 1 70 . 1 1 29 29 ILE H H 1 8.41 0.01 . 1 . . . . 29 ILE H . 19769 1 71 . 1 1 29 29 ILE C C 13 178.171 0.1 . 1 . . . . 29 ILE C . 19769 1 72 . 1 1 29 29 ILE CA C 13 64.79 0.1 . 1 . . . . 29 ILE CA . 19769 1 73 . 1 1 29 29 ILE CB C 13 37.961 0.1 . 1 . . . . 29 ILE CB . 19769 1 74 . 1 1 29 29 ILE N N 15 119.762 0.02 . 1 . . . . 29 ILE N . 19769 1 75 . 1 1 30 30 LEU H H 1 8.017 0.01 . 1 . . . . 30 LEU H . 19769 1 76 . 1 1 30 30 LEU N N 15 118.296 0.02 . 1 . . . . 30 LEU N . 19769 1 77 . 1 1 31 31 HIS H H 1 7.192 0.01 . 1 . . . . 31 HIS H . 19769 1 78 . 1 1 31 31 HIS C C 13 174.669 0.1 . 1 . . . . 31 HIS C . 19769 1 79 . 1 1 31 31 HIS CA C 13 56.08 0.1 . 1 . . . . 31 HIS CA . 19769 1 80 . 1 1 31 31 HIS CB C 13 29.436 0.1 . 1 . . . . 31 HIS CB . 19769 1 81 . 1 1 31 31 HIS N N 15 112.415 0.02 . 1 . . . . 31 HIS N . 19769 1 82 . 1 1 32 32 LEU H H 1 7.167 0.01 . 1 . . . . 32 LEU H . 19769 1 83 . 1 1 32 32 LEU N N 15 124.144 0.02 . 1 . . . . 32 LEU N . 19769 1 84 . 1 1 33 33 PRO C C 13 178.029 0.1 . 1 . . . . 33 PRO C . 19769 1 85 . 1 1 33 33 PRO CA C 13 64.973 0.1 . 1 . . . . 33 PRO CA . 19769 1 86 . 1 1 33 33 PRO CB C 13 32.516 0.1 . 1 . . . . 33 PRO CB . 19769 1 87 . 1 1 34 34 ASN H H 1 8.935 0.01 . 1 . . . . 34 ASN H . 19769 1 88 . 1 1 34 34 ASN C C 13 176.373 0.1 . 1 . . . . 34 ASN C . 19769 1 89 . 1 1 34 34 ASN CA C 13 52.644 0.1 . 1 . . . . 34 ASN CA . 19769 1 90 . 1 1 34 34 ASN CB C 13 38.798 0.1 . 1 . . . . 34 ASN CB . 19769 1 91 . 1 1 34 34 ASN N N 15 113.794 0.02 . 1 . . . . 34 ASN N . 19769 1 92 . 1 1 35 35 LEU H H 1 6.551 0.01 . 1 . . . . 35 LEU H . 19769 1 93 . 1 1 35 35 LEU N N 15 117.866 0.02 . 1 . . . . 35 LEU N . 19769 1 94 . 1 1 36 36 ASN H H 1 8.582 0.01 . 1 . . . . 36 ASN H . 19769 1 95 . 1 1 36 36 ASN C C 13 175.671 0.1 . 1 . . . . 36 ASN C . 19769 1 96 . 1 1 36 36 ASN CA C 13 51.236 0.1 . 1 . . . . 36 ASN CA . 19769 1 97 . 1 1 36 36 ASN CB C 13 38.747 0.1 . 1 . . . . 36 ASN CB . 19769 1 98 . 1 1 36 36 ASN N N 15 119.463 0.02 . 1 . . . . 36 ASN N . 19769 1 99 . 1 1 37 37 GLU H H 1 8.634 0.01 . 1 . . . . 37 GLU H . 19769 1 100 . 1 1 37 37 GLU C C 13 178.103 0.1 . 1 . . . . 37 GLU C . 19769 1 101 . 1 1 37 37 GLU CA C 13 59.794 0.1 . 1 . . . . 37 GLU CA . 19769 1 102 . 1 1 37 37 GLU CB C 13 29.593 0.1 . 1 . . . . 37 GLU CB . 19769 1 103 . 1 1 37 37 GLU N N 15 118.357 0.02 . 1 . . . . 37 GLU N . 19769 1 104 . 1 1 38 38 GLU H H 1 8.273 0.01 . 5 . . . . 38 GLU H . 19769 1 105 . 1 1 38 38 GLU C C 13 178.103 0.1 . 1 . . . . 38 GLU C . 19769 1 106 . 1 1 38 38 GLU CA C 13 59.852 0.1 . 5 . . . . 38 GLU CA . 19769 1 107 . 1 1 38 38 GLU CB C 13 29.035 0.1 . 1 . . . . 38 GLU CB . 19769 1 108 . 1 1 38 38 GLU N N 15 119.969 0.02 . 5 . . . . 38 GLU N . 19769 1 109 . 1 1 39 39 GLN H H 1 8.628 0.01 . 1 . . . . 39 GLN H . 19769 1 110 . 1 1 39 39 GLN C C 13 178.664 0.1 . 1 . . . . 39 GLN C . 19769 1 111 . 1 1 39 39 GLN CA C 13 57.968 0.1 . 1 . . . . 39 GLN CA . 19769 1 112 . 1 1 39 39 GLN CB C 13 28.983 0.1 . 1 . . . . 39 GLN CB . 19769 1 113 . 1 1 39 39 GLN N N 15 120.14 0.02 . 1 . . . . 39 GLN N . 19769 1 114 . 1 1 40 40 ARG H H 1 8.599 0.01 . 1 . . . . 40 ARG H . 19769 1 115 . 1 1 40 40 ARG C C 13 177.893 0.1 . 1 . . . . 40 ARG C . 19769 1 116 . 1 1 40 40 ARG CA C 13 60.71 0.1 . 1 . . . . 40 ARG CA . 19769 1 117 . 1 1 40 40 ARG CB C 13 30.558 0.1 . 1 . . . . 40 ARG CB . 19769 1 118 . 1 1 40 40 ARG N N 15 118.845 0.02 . 1 . . . . 40 ARG N . 19769 1 119 . 1 1 41 41 ASN H H 1 8.455 0.01 . 1 . . . . 41 ASN H . 19769 1 120 . 1 1 41 41 ASN C C 13 177.584 0.1 . 1 . . . . 41 ASN C . 19769 1 121 . 1 1 41 41 ASN CA C 13 56.095 0.1 . 1 . . . . 41 ASN CA . 19769 1 122 . 1 1 41 41 ASN CB C 13 37.889 0.1 . 1 . . . . 41 ASN CB . 19769 1 123 . 1 1 41 41 ASN N N 15 115.395 0.02 . 1 . . . . 41 ASN N . 19769 1 124 . 1 1 42 42 ALA H H 1 7.95 0.01 . 1 . . . . 42 ALA H . 19769 1 125 . 1 1 42 42 ALA C C 13 181.05 0.1 . 1 . . . . 42 ALA C . 19769 1 126 . 1 1 42 42 ALA CA C 13 55.27 0.1 . 1 . . . . 42 ALA CA . 19769 1 127 . 1 1 42 42 ALA CB C 13 17.77 0.1 . 1 . . . . 42 ALA CB . 19769 1 128 . 1 1 42 42 ALA N N 15 123.155 0.02 . 1 . . . . 42 ALA N . 19769 1 129 . 1 1 43 43 PHE H H 1 7.993 0.01 . 1 . . . . 43 PHE H . 19769 1 130 . 1 1 43 43 PHE N N 15 117.264 0.02 . 1 . . . . 43 PHE N . 19769 1 131 . 1 1 44 44 ILE H H 1 8.033 0.01 . 1 . . . . 44 ILE H . 19769 1 132 . 1 1 44 44 ILE C C 13 178.21 0.1 . 1 . . . . 44 ILE C . 19769 1 133 . 1 1 44 44 ILE CA C 13 62.078 0.1 . 1 . . . . 44 ILE CA . 19769 1 134 . 1 1 44 44 ILE CB C 13 38.047 0.1 . 1 . . . . 44 ILE CB . 19769 1 135 . 1 1 44 44 ILE N N 15 117.209 0.02 . 1 . . . . 44 ILE N . 19769 1 136 . 1 1 45 45 GLN H H 1 8.337 0.01 . 1 . . . . 45 GLN H . 19769 1 137 . 1 1 45 45 GLN C C 13 178.919 0.1 . 1 . . . . 45 GLN C . 19769 1 138 . 1 1 45 45 GLN CA C 13 58.512 0.1 . 1 . . . . 45 GLN CA . 19769 1 139 . 1 1 45 45 GLN CB C 13 28 0.1 . 1 . . . . 45 GLN CB . 19769 1 140 . 1 1 45 45 GLN N N 15 118.394 0.02 . 1 . . . . 45 GLN N . 19769 1 141 . 1 1 46 46 SER H H 1 7.982 0.01 . 1 . . . . 46 SER H . 19769 1 142 . 1 1 46 46 SER C C 13 175.816 0.1 . 1 . . . . 46 SER C . 19769 1 143 . 1 1 46 46 SER CA C 13 61.66 0.1 . 1 . . . . 46 SER CA . 19769 1 144 . 1 1 46 46 SER CB C 13 63.533 0.1 . 1 . . . . 46 SER CB . 19769 1 145 . 1 1 46 46 SER N N 15 115.393 0.02 . 1 . . . . 46 SER N . 19769 1 146 . 1 1 47 47 LEU H H 1 7.814 0.01 . 1 . . . . 47 LEU H . 19769 1 147 . 1 1 47 47 LEU N N 15 121.409 0.02 . 1 . . . . 47 LEU N . 19769 1 148 . 1 1 48 48 LYS C C 13 179.754 0.1 . 1 . . . . 48 LYS C . 19769 1 149 . 1 1 48 48 LYS CA C 13 59.724 0.1 . 1 . . . . 48 LYS CA . 19769 1 150 . 1 1 48 48 LYS CB C 13 32.485 0.1 . 1 . . . . 48 LYS CB . 19769 1 151 . 1 1 49 49 ASP H H 1 7.782 0.01 . 1 . . . . 49 ASP H . 19769 1 152 . 1 1 49 49 ASP CA C 13 59.541 0.1 . 1 . . . . 49 ASP CA . 19769 1 153 . 1 1 49 49 ASP N N 15 122.184 0.02 . 1 . . . . 49 ASP N . 19769 1 154 . 1 1 50 50 TYR H H 1 7.984 0.01 . 1 . . . . 50 TYR H . 19769 1 155 . 1 1 50 50 TYR N N 15 120.992 0.02 . 1 . . . . 50 TYR N . 19769 1 156 . 1 1 52 52 ASP H H 1 8.261 0.01 . 1 . . . . 52 ASP H . 19769 1 157 . 1 1 52 52 ASP CA C 13 54.066 0.1 . 1 . . . . 52 ASP CA . 19769 1 158 . 1 1 52 52 ASP CB C 13 40.8526 0.1 . 1 . . . . 52 ASP CB . 19769 1 159 . 1 1 52 52 ASP N N 15 123.686 0.02 . 1 . . . . 52 ASP N . 19769 1 160 . 1 1 53 53 THR H H 1 8.327 0.01 . 1 . . . . 53 THR H . 19769 1 161 . 1 1 53 53 THR C C 13 175.238 0.1 . 1 . . . . 53 THR C . 19769 1 162 . 1 1 53 53 THR CA C 13 65.395 0.1 . 1 . . . . 53 THR CA . 19769 1 163 . 1 1 53 53 THR CB C 13 68.821 0.1 . 1 . . . . 53 THR CB . 19769 1 164 . 1 1 53 53 THR N N 15 119.053 0.02 . 1 . . . . 53 THR N . 19769 1 165 . 1 1 54 54 ASN H H 1 8.325 0.01 . 1 . . . . 54 ASN H . 19769 1 166 . 1 1 54 54 ASN C C 13 175.07 0.1 . 1 . . . . 54 ASN C . 19769 1 167 . 1 1 54 54 ASN CA C 13 51.382 0.1 . 1 . . . . 54 ASN CA . 19769 1 168 . 1 1 54 54 ASN CB C 13 36.906 0.1 . 1 . . . . 54 ASN CB . 19769 1 169 . 1 1 54 54 ASN N N 15 115.269 0.02 . 1 . . . . 54 ASN N . 19769 1 170 . 1 1 55 55 ASN H H 1 8.09 0.01 . 1 . . . . 55 ASN H . 19769 1 171 . 1 1 55 55 ASN C C 13 174.06 0.1 . 1 . . . . 55 ASN C . 19769 1 172 . 1 1 55 55 ASN CA C 13 54.804 0.1 . 1 . . . . 55 ASN CA . 19769 1 173 . 1 1 55 55 ASN CB C 13 37.856 0.1 . 1 . . . . 55 ASN CB . 19769 1 174 . 1 1 55 55 ASN N N 15 115.492 0.02 . 1 . . . . 55 ASN N . 19769 1 175 . 1 1 56 56 ASP H H 1 8.055 0.01 . 1 . . . . 56 ASP H . 19769 1 176 . 1 1 56 56 ASP C C 13 177.319 0.1 . 1 . . . . 56 ASP C . 19769 1 177 . 1 1 56 56 ASP CA C 13 52.564 0.1 . 1 . . . . 56 ASP CA . 19769 1 178 . 1 1 56 56 ASP CB C 13 40.521 0.1 . 1 . . . . 56 ASP CB . 19769 1 179 . 1 1 56 56 ASP N N 15 115.274 0.02 . 1 . . . . 56 ASP N . 19769 1 180 . 1 1 57 57 GLY H H 1 9.463 0.01 . 1 . . . . 57 GLY H . 19769 1 181 . 1 1 57 57 GLY C C 13 172.4 0.1 . 1 . . . . 57 GLY C . 19769 1 182 . 1 1 57 57 GLY CA C 13 45.449 0.1 . 1 . . . . 57 GLY CA . 19769 1 183 . 1 1 57 57 GLY N N 15 111.756 0.02 . 1 . . . . 57 GLY N . 19769 1 184 . 1 1 58 58 ALA H H 1 7.822 0.01 . 1 . . . . 58 ALA H . 19769 1 185 . 1 1 58 58 ALA C C 13 177.066 0.1 . 1 . . . . 58 ALA C . 19769 1 186 . 1 1 58 58 ALA CA C 13 50.084 0.1 . 1 . . . . 58 ALA CA . 19769 1 187 . 1 1 58 58 ALA CB C 13 22.504 0.1 . 1 . . . . 58 ALA CB . 19769 1 188 . 1 1 58 58 ALA N N 15 121.797 0.02 . 1 . . . . 58 ALA N . 19769 1 189 . 1 1 59 59 TYR H H 1 9.473 0.01 . 1 . . . . 59 TYR H . 19769 1 190 . 1 1 59 59 TYR C C 13 174.739 0.1 . 1 . . . . 59 TYR C . 19769 1 191 . 1 1 59 59 TYR CA C 13 56.582 0.1 . 1 . . . . 59 TYR CA . 19769 1 192 . 1 1 59 59 TYR CB C 13 38.945 0.1 . 1 . . . . 59 TYR CB . 19769 1 193 . 1 1 59 59 TYR N N 15 128.935 0.02 . 1 . . . . 59 TYR N . 19769 1 194 . 1 1 60 60 GLU H H 1 8.6 0.01 . 1 . . . . 60 GLU H . 19769 1 195 . 1 1 60 60 GLU C C 13 174.657 0.1 . 1 . . . . 60 GLU C . 19769 1 196 . 1 1 60 60 GLU CA C 13 55.097 0.1 . 1 . . . . 60 GLU CA . 19769 1 197 . 1 1 60 60 GLU CB C 13 29.402 0.1 . 1 . . . . 60 GLU CB . 19769 1 198 . 1 1 60 60 GLU N N 15 123.21 0.02 . 1 . . . . 60 GLU N . 19769 1 199 . 1 1 61 61 GLY H H 1 8.881 0.01 . 1 . . . . 61 GLY H . 19769 1 200 . 1 1 61 61 GLY C C 13 176.481 0.1 . 1 . . . . 61 GLY C . 19769 1 201 . 1 1 61 61 GLY CA C 13 47.124 0.1 . 1 . . . . 61 GLY CA . 19769 1 202 . 1 1 61 61 GLY N N 15 108.76 0.02 . 1 . . . . 61 GLY N . 19769 1 203 . 1 1 62 62 ASP H H 1 9.348 0.01 . 1 . . . . 62 ASP H . 19769 1 204 . 1 1 62 62 ASP C C 13 175.1 0.1 . 1 . . . . 62 ASP C . 19769 1 205 . 1 1 62 62 ASP CA C 13 55.147 0.1 . 1 . . . . 62 ASP CA . 19769 1 206 . 1 1 62 62 ASP CB C 13 41.072 0.1 . 1 . . . . 62 ASP CB . 19769 1 207 . 1 1 62 62 ASP N N 15 127.37 0.02 . 1 . . . . 62 ASP N . 19769 1 208 . 1 1 63 63 GLU H H 1 8.468 0.01 . 1 . . . . 63 GLU H . 19769 1 209 . 1 1 63 63 GLU N N 15 119.836 0.02 . 1 . . . . 63 GLU N . 19769 1 210 . 1 1 64 64 LEU C C 13 177.138 0.1 . 1 . . . . 64 LEU C . 19769 1 211 . 1 1 64 64 LEU CA C 13 51.698 0.1 . 1 . . . . 64 LEU CA . 19769 1 212 . 1 1 64 64 LEU CB C 13 38.564 0.1 . 1 . . . . 64 LEU CB . 19769 1 213 . 1 1 65 65 GLN H H 1 8.397 0.01 . 1 . . . . 65 GLN H . 19769 1 214 . 1 1 65 65 GLN CA C 13 56.969 0.1 . 1 . . . . 65 GLN CA . 19769 1 215 . 1 1 65 65 GLN N N 15 119.4 0.02 . 1 . . . . 65 GLN N . 19769 1 216 . 1 1 67 67 ALA C C 13 181.04 0.1 . 1 . . . . 67 ALA C . 19769 1 217 . 1 1 67 67 ALA CA C 13 55.21 0.1 . 1 . . . . 67 ALA CA . 19769 1 218 . 1 1 67 67 ALA CB C 13 17.788 0.1 . 1 . . . . 67 ALA CB . 19769 1 219 . 1 1 68 68 ASP H H 1 7.779 0.01 . 1 . . . . 68 ASP H . 19769 1 220 . 1 1 68 68 ASP N N 15 119.94 0.02 . 1 . . . . 68 ASP N . 19769 1 221 . 1 1 69 69 LEU H H 1 8.47 0.01 . 1 . . . . 69 LEU H . 19769 1 222 . 1 1 69 69 LEU C C 13 175.609 0.1 . 1 . . . . 69 LEU C . 19769 1 223 . 1 1 69 69 LEU CA C 13 57.967 0.1 . 1 . . . . 69 LEU CA . 19769 1 224 . 1 1 69 69 LEU CB C 13 41.821 0.1 . 1 . . . . 69 LEU CB . 19769 1 225 . 1 1 69 69 LEU N N 15 116.844 0.02 . 1 . . . . 69 LEU N . 19769 1 226 . 1 1 70 70 LEU H H 1 8.482 0.01 . 1 . . . . 70 LEU H . 19769 1 227 . 1 1 70 70 LEU C C 13 178.977 0.1 . 1 . . . . 70 LEU C . 19769 1 228 . 1 1 70 70 LEU CA C 13 56.98 0.1 . 1 . . . . 70 LEU CA . 19769 1 229 . 1 1 70 70 LEU CB C 13 39.816 0.1 . 1 . . . . 70 LEU CB . 19769 1 230 . 1 1 70 70 LEU N N 15 119.379 0.02 . 1 . . . . 70 LEU N . 19769 1 231 . 1 1 71 71 ALA H H 1 8.051 0.01 . 1 . . . . 71 ALA H . 19769 1 232 . 1 1 71 71 ALA C C 13 179.292 0.1 . 1 . . . . 71 ALA C . 19769 1 233 . 1 1 71 71 ALA CA C 13 54.295 0.1 . 1 . . . . 71 ALA CA . 19769 1 234 . 1 1 71 71 ALA CB C 13 18.503 0.1 . 1 . . . . 71 ALA CB . 19769 1 235 . 1 1 71 71 ALA N N 15 123.27 0.02 . 1 . . . . 71 ALA N . 19769 1 236 . 1 1 72 72 GLU H H 1 7.474 0.01 . 1 . . . . 72 GLU H . 19769 1 237 . 1 1 72 72 GLU C C 13 174.052 0.1 . 1 . . . . 72 GLU C . 19769 1 238 . 1 1 72 72 GLU CA C 13 54.92 0.1 . 1 . . . . 72 GLU CA . 19769 1 239 . 1 1 72 72 GLU CB C 13 28.153 0.1 . 1 . . . . 72 GLU CB . 19769 1 240 . 1 1 72 72 GLU N N 15 115.202 0.02 . 1 . . . . 72 GLU N . 19769 1 241 . 1 1 73 73 ALA H H 1 7.128 0.01 . 1 . . . . 73 ALA H . 19769 1 242 . 1 1 73 73 ALA CA C 13 51.064 0.1 . 1 . . . . 73 ALA CA . 19769 1 243 . 1 1 73 73 ALA CB C 13 17.856 0.1 . 1 . . . . 73 ALA CB . 19769 1 244 . 1 1 73 73 ALA N N 15 124.474 0.02 . 1 . . . . 73 ALA N . 19769 1 245 . 1 1 74 74 LYS C C 13 178.31 0.1 . 1 . . . . 74 LYS C . 19769 1 246 . 1 1 74 74 LYS CA C 13 52.954 0.1 . 1 . . . . 74 LYS CA . 19769 1 247 . 1 1 74 74 LYS CB C 13 32.066 0.1 . 1 . . . . 74 LYS CB . 19769 1 248 . 1 1 75 75 LYS H H 1 8.298 0.01 . 1 . . . . 75 LYS H . 19769 1 249 . 1 1 75 75 LYS CA C 13 59.768 0.1 . 1 . . . . 75 LYS CA . 19769 1 250 . 1 1 75 75 LYS CB C 13 32.263 0.1 . 1 . . . . 75 LYS CB . 19769 1 251 . 1 1 75 75 LYS N N 15 120.2 0.02 . 5 . . . . 75 LYS N . 19769 1 252 . 1 1 76 76 LEU C C 13 175.676 0.1 . 1 . . . . 76 LEU C . 19769 1 253 . 1 1 77 77 ASN H H 1 8.275 0.01 . 1 . . . . 77 ASN H . 19769 1 254 . 1 1 77 77 ASN C C 13 176 0.1 . 1 . . . . 77 ASN C . 19769 1 255 . 1 1 77 77 ASN CA C 13 54.12 0.1 . 1 . . . . 77 ASN CA . 19769 1 256 . 1 1 77 77 ASN CB C 13 41.055 0.1 . 1 . . . . 77 ASN CB . 19769 1 257 . 1 1 77 77 ASN N N 15 122.769 0.02 . 1 . . . . 77 ASN N . 19769 1 258 . 1 1 78 78 ASP H H 1 8.217 0.01 . 1 . . . . 78 ASP H . 19769 1 259 . 1 1 78 78 ASP C C 13 178.421 0.1 . 1 . . . . 78 ASP C . 19769 1 260 . 1 1 78 78 ASP CA C 13 53.81 0.1 . 1 . . . . 78 ASP CA . 19769 1 261 . 1 1 78 78 ASP CB C 13 38.648 0.1 . 1 . . . . 78 ASP CB . 19769 1 262 . 1 1 78 78 ASP N N 15 120.066 0.02 . 1 . . . . 78 ASP N . 19769 1 263 . 1 1 79 79 ALA H H 1 7.853 0.01 . 1 . . . . 79 ALA H . 19769 1 264 . 1 1 79 79 ALA C C 13 179.29 0.1 . 1 . . . . 79 ALA C . 19769 1 265 . 1 1 79 79 ALA CA C 13 55.199 0.1 . 1 . . . . 79 ALA CA . 19769 1 266 . 1 1 79 79 ALA CB C 13 17.819 0.1 . 1 . . . . 79 ALA CB . 19769 1 267 . 1 1 79 79 ALA N N 15 120.322 0.02 . 1 . . . . 79 ALA N . 19769 1 268 . 1 1 80 80 GLN H H 1 8.483 0.01 . 1 . . . . 80 GLN H . 19769 1 269 . 1 1 80 80 GLN C C 13 179.183 0.1 . 1 . . . . 80 GLN C . 19769 1 270 . 1 1 80 80 GLN CA C 13 59.995 0.1 . 1 . . . . 80 GLN CA . 19769 1 271 . 1 1 80 80 GLN CB C 13 32.335 0.1 . 1 . . . . 80 GLN CB . 19769 1 272 . 1 1 80 80 GLN N N 15 118.468 0.02 . 1 . . . . 80 GLN N . 19769 1 273 . 1 1 81 81 ALA H H 1 8.149 0.01 . 1 . . . . 81 ALA H . 19769 1 274 . 1 1 81 81 ALA CA C 13 55.293 0.1 . 1 . . . . 81 ALA CA . 19769 1 275 . 1 1 81 81 ALA CB C 13 17.031 0.1 . 1 . . . . 81 ALA CB . 19769 1 276 . 1 1 81 81 ALA N N 15 123.904 0.02 . 1 . . . . 81 ALA N . 19769 1 277 . 1 1 82 82 PRO C C 13 176.171 0.1 . 1 . . . . 82 PRO C . 19769 1 278 . 1 1 82 82 PRO CA C 13 63.254 0.1 . 1 . . . . 82 PRO CA . 19769 1 279 . 1 1 82 82 PRO CB C 13 31.93 0.1 . 1 . . . . 82 PRO CB . 19769 1 280 . 1 1 83 83 LYS H H 1 8.203 0.01 . 1 . . . . 83 LYS H . 19769 1 281 . 1 1 83 83 LYS CA C 13 57.396 0.1 . 1 . . . . 83 LYS CA . 19769 1 282 . 1 1 83 83 LYS CB C 13 33.753 0.1 . 1 . . . . 83 LYS CB . 19769 1 283 . 1 1 83 83 LYS N N 15 127.704 0.02 . 1 . . . . 83 LYS N . 19769 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 24 19769 1 1 251 19769 1 2 37 19769 1 2 104 19769 1 3 39 19769 1 3 106 19769 1 4 41 19769 1 4 108 19769 1 stop_ save_