data_27930 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27930 _Entry.Title ; Human Kibra WW domain chemical shift ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-05-29 _Entry.Accession_date 2019-05-29 _Entry.Last_release_date 2019-05-30 _Entry.Original_release_date 2019-05-30 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.1.32 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Afua Nyarko . . . . 27930 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27930 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 116 27930 '15N chemical shifts' 70 27930 '1H chemical shifts' 109 27930 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2019-12-04 2019-05-29 update BMRB 'update entry citation' 27930 1 . . 2019-10-09 2019-05-29 original author 'original release' 27930 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27930 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 31597702 _Citation.Full_citation . _Citation.Title ; Intrinsic disorder and amino acid specificity modulate binding of the WW2 domain in kidney and brain protein (KIBRA) to synaptopodin ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full 'The Journal of biological chemistry' _Citation.Journal_volume 294 _Citation.Journal_issue 46 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1083-351X _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 17383 _Citation.Page_last 17394 _Citation.Year 2019 _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 Ethiene Kwok E. . . . 27930 1 2 Diego Rodriguez D. J. . . 27930 1 3 Joachim Kremerskothen J. . . . 27930 1 4 Afua Nyarko A. . . . 27930 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27930 _Assembly.ID 1 _Assembly.Name 'Kibra WW domain' _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 'Kibra WW domain' 1 $Kibra_WW_domain A . yes native no no . . . 27930 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Kibra_WW_domain _Entity.Sf_category entity _Entity.Sf_framecode Kibra_WW_domain _Entity.Entry_ID 27930 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Kibra_WW_domain _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 ; GAHMMPRPELPLPEGWEEAR DFDGKVYYIDHTNRTTSWID PRDRYTKPLTFADCISDELP LGWEEAYDPQVGDYFIDHNT KTTQIEDPRVQWRRE ; _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 95 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 -3 GLY . 27930 1 2 -2 ALA . 27930 1 3 -1 HIS . 27930 1 4 0 MET . 27930 1 5 1 MET . 27930 1 6 2 PRO . 27930 1 7 3 ARG . 27930 1 8 4 PRO . 27930 1 9 5 GLU . 27930 1 10 6 LEU . 27930 1 11 7 PRO . 27930 1 12 8 LEU . 27930 1 13 9 PRO . 27930 1 14 10 GLU . 27930 1 15 11 GLY . 27930 1 16 12 TRP . 27930 1 17 13 GLU . 27930 1 18 14 GLU . 27930 1 19 15 ALA . 27930 1 20 16 ARG . 27930 1 21 17 ASP . 27930 1 22 18 PHE . 27930 1 23 19 ASP . 27930 1 24 20 GLY . 27930 1 25 21 LYS . 27930 1 26 22 VAL . 27930 1 27 23 TYR . 27930 1 28 24 TYR . 27930 1 29 25 ILE . 27930 1 30 26 ASP . 27930 1 31 27 HIS . 27930 1 32 28 THR . 27930 1 33 29 ASN . 27930 1 34 30 ARG . 27930 1 35 31 THR . 27930 1 36 32 THR . 27930 1 37 33 SER . 27930 1 38 34 TRP . 27930 1 39 35 ILE . 27930 1 40 36 ASP . 27930 1 41 37 PRO . 27930 1 42 38 ARG . 27930 1 43 39 ASP . 27930 1 44 40 ARG . 27930 1 45 41 TYR . 27930 1 46 42 THR . 27930 1 47 43 LYS . 27930 1 48 44 PRO . 27930 1 49 45 LEU . 27930 1 50 46 THR . 27930 1 51 47 PHE . 27930 1 52 48 ALA . 27930 1 53 49 ASP . 27930 1 54 50 CYS . 27930 1 55 51 ILE . 27930 1 56 52 SER . 27930 1 57 53 ASP . 27930 1 58 54 GLU . 27930 1 59 55 LEU . 27930 1 60 56 PRO . 27930 1 61 57 LEU . 27930 1 62 58 GLY . 27930 1 63 59 TRP . 27930 1 64 60 GLU . 27930 1 65 61 GLU . 27930 1 66 62 ALA . 27930 1 67 63 TYR . 27930 1 68 64 ASP . 27930 1 69 65 PRO . 27930 1 70 66 GLN . 27930 1 71 67 VAL . 27930 1 72 68 GLY . 27930 1 73 69 ASP . 27930 1 74 70 TYR . 27930 1 75 71 PHE . 27930 1 76 72 ILE . 27930 1 77 73 ASP . 27930 1 78 74 HIS . 27930 1 79 75 ASN . 27930 1 80 76 THR . 27930 1 81 77 LYS . 27930 1 82 78 THR . 27930 1 83 79 THR . 27930 1 84 80 GLN . 27930 1 85 81 ILE . 27930 1 86 82 GLU . 27930 1 87 83 ASP . 27930 1 88 84 PRO . 27930 1 89 85 ARG . 27930 1 90 86 VAL . 27930 1 91 87 GLN . 27930 1 92 88 TRP . 27930 1 93 89 ARG . 27930 1 94 90 ARG . 27930 1 95 91 GLU . 27930 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 27930 1 . ALA 2 2 27930 1 . HIS 3 3 27930 1 . MET 4 4 27930 1 . MET 5 5 27930 1 . PRO 6 6 27930 1 . ARG 7 7 27930 1 . PRO 8 8 27930 1 . GLU 9 9 27930 1 . LEU 10 10 27930 1 . PRO 11 11 27930 1 . LEU 12 12 27930 1 . PRO 13 13 27930 1 . GLU 14 14 27930 1 . GLY 15 15 27930 1 . TRP 16 16 27930 1 . GLU 17 17 27930 1 . GLU 18 18 27930 1 . ALA 19 19 27930 1 . ARG 20 20 27930 1 . ASP 21 21 27930 1 . PHE 22 22 27930 1 . ASP 23 23 27930 1 . GLY 24 24 27930 1 . LYS 25 25 27930 1 . VAL 26 26 27930 1 . TYR 27 27 27930 1 . TYR 28 28 27930 1 . ILE 29 29 27930 1 . ASP 30 30 27930 1 . HIS 31 31 27930 1 . THR 32 32 27930 1 . ASN 33 33 27930 1 . ARG 34 34 27930 1 . THR 35 35 27930 1 . THR 36 36 27930 1 . SER 37 37 27930 1 . TRP 38 38 27930 1 . ILE 39 39 27930 1 . ASP 40 40 27930 1 . PRO 41 41 27930 1 . ARG 42 42 27930 1 . ASP 43 43 27930 1 . ARG 44 44 27930 1 . TYR 45 45 27930 1 . THR 46 46 27930 1 . LYS 47 47 27930 1 . PRO 48 48 27930 1 . LEU 49 49 27930 1 . THR 50 50 27930 1 . PHE 51 51 27930 1 . ALA 52 52 27930 1 . ASP 53 53 27930 1 . CYS 54 54 27930 1 . ILE 55 55 27930 1 . SER 56 56 27930 1 . ASP 57 57 27930 1 . GLU 58 58 27930 1 . LEU 59 59 27930 1 . PRO 60 60 27930 1 . LEU 61 61 27930 1 . GLY 62 62 27930 1 . TRP 63 63 27930 1 . GLU 64 64 27930 1 . GLU 65 65 27930 1 . ALA 66 66 27930 1 . TYR 67 67 27930 1 . ASP 68 68 27930 1 . PRO 69 69 27930 1 . GLN 70 70 27930 1 . VAL 71 71 27930 1 . GLY 72 72 27930 1 . ASP 73 73 27930 1 . TYR 74 74 27930 1 . PHE 75 75 27930 1 . ILE 76 76 27930 1 . ASP 77 77 27930 1 . HIS 78 78 27930 1 . ASN 79 79 27930 1 . THR 80 80 27930 1 . LYS 81 81 27930 1 . THR 82 82 27930 1 . THR 83 83 27930 1 . GLN 84 84 27930 1 . ILE 85 85 27930 1 . GLU 86 86 27930 1 . ASP 87 87 27930 1 . PRO 88 88 27930 1 . ARG 89 89 27930 1 . VAL 90 90 27930 1 . GLN 91 91 27930 1 . TRP 92 92 27930 1 . ARG 93 93 27930 1 . ARG 94 94 27930 1 . GLU 95 95 27930 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 27930 _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 $Kibra_WW_domain . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 27930 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 27930 _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 $Kibra_WW_domain . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . 'pET 24' . . . 27930 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27930 _Sample.ID 1 _Sample.Name . _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 'Kibra WW domain' '[U-13C; U-15N]' . . 1 $Kibra_WW_domain . . 180 . . uM . . . . 27930 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 27930 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _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' 10 . mM 27930 1 pH 6.8 . pH 27930 1 pressure 1 . atm 27930 1 temperature 273 . K 27930 1 stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 27930 _Software.ID 1 _Software.Type . _Software.Name SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 27930 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'data analysis' 27930 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 27930 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 27930 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 800 . . . 27930 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 27930 _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 . . . . . . . . . . . . . . . . 27930 1 2 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27930 1 3 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27930 1 4 '3D HBHA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27930 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 27930 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0 internal indirect . . . . . . 27930 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . 27930 1 N 15 DSS 'methyl protons' . . . . ppm 0 internal indirect . . . . . . 27930 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 27930 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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' . . . 27930 1 2 '3D CBCA(CO)NH' . . . 27930 1 3 '3D HNCACB' . . . 27930 1 4 '3D HBHA(CO)NH' . . . 27930 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 5 5 MET H H 1 8.415 0.01 . . . . . . . 1 MET H . 27930 1 2 . 1 1 5 5 MET CA C 13 53.231 0.00 . . . . . . . 1 MET CA . 27930 1 3 . 1 1 5 5 MET CB C 13 32.462 0.00 . . . . . . . 1 MET CB . 27930 1 4 . 1 1 5 5 MET N N 15 124.080 0.12 . . . . . . . 1 MET N . 27930 1 5 . 1 1 6 6 PRO HA H 1 4.643 0.00 . . . . . . . 2 PRO HA . 27930 1 6 . 1 1 6 6 PRO CA C 13 62.646 0.06 . . . . . . . 2 PRO CA . 27930 1 7 . 1 1 6 6 PRO CB C 13 34.454 0.01 . . . . . . . 2 PRO CB . 27930 1 8 . 1 1 7 7 ARG H H 1 8.448 0.05 . . . . . . . 3 ARG H . 27930 1 9 . 1 1 7 7 ARG CA C 13 54.128 0.01 . . . . . . . 3 ARG CA . 27930 1 10 . 1 1 7 7 ARG CB C 13 29.899 0.00 . . . . . . . 3 ARG CB . 27930 1 11 . 1 1 7 7 ARG N N 15 122.536 0.05 . . . . . . . 3 ARG N . 27930 1 12 . 1 1 8 8 PRO HA H 1 4.364 0.00 . . . . . . . 4 PRO HA . 27930 1 13 . 1 1 8 8 PRO CA C 13 63.209 0.00 . . . . . . . 4 PRO CA . 27930 1 14 . 1 1 8 8 PRO CB C 13 32.029 0.07 . . . . . . . 4 PRO CB . 27930 1 15 . 1 1 9 9 GLU H H 1 8.503 0.01 . . . . . . . 5 GLU H . 27930 1 16 . 1 1 9 9 GLU CA C 13 56.334 0.01 . . . . . . . 5 GLU CA . 27930 1 17 . 1 1 9 9 GLU CB C 13 30.053 0.06 . . . . . . . 5 GLU CB . 27930 1 18 . 1 1 9 9 GLU N N 15 121.440 0.10 . . . . . . . 5 GLU N . 27930 1 19 . 1 1 10 10 LEU H H 1 8.101 0.00 . . . . . . . 6 LEU H . 27930 1 20 . 1 1 10 10 LEU CA C 13 52.768 0.00 . . . . . . . 6 LEU CA . 27930 1 21 . 1 1 10 10 LEU N N 15 125.642 0.01 . . . . . . . 6 LEU N . 27930 1 22 . 1 1 12 12 LEU H H 1 8.403 0.00 . . . . . . . 8 LEU H . 27930 1 23 . 1 1 12 12 LEU N N 15 122.872 0.00 . . . . . . . 8 LEU N . 27930 1 24 . 1 1 13 13 PRO HA H 1 4.372 0.00 . . . . . . . 9 PRO HA . 27930 1 25 . 1 1 13 13 PRO CA C 13 62.237 0.04 . . . . . . . 9 PRO CA . 27930 1 26 . 1 1 13 13 PRO CB C 13 31.418 0.00 . . . . . . . 9 PRO CB . 27930 1 27 . 1 1 14 14 GLU H H 1 8.416 0.01 . . . . . . . 10 GLU H . 27930 1 28 . 1 1 14 14 GLU HA H 1 4.110 0.00 . . . . . . . 10 GLU HA . 27930 1 29 . 1 1 14 14 GLU CA C 13 58.185 0.02 . . . . . . . 10 GLU CA . 27930 1 30 . 1 1 14 14 GLU CB C 13 29.577 0.01 . . . . . . . 10 GLU CB . 27930 1 31 . 1 1 14 14 GLU N N 15 121.927 0.09 . . . . . . . 10 GLU N . 27930 1 32 . 1 1 15 15 GLY H H 1 8.834 0.01 . . . . . . . 11 GLY H . 27930 1 33 . 1 1 15 15 GLY HA2 H 1 4.280 0.00 . . . . . . . 11 GLY HA2 . 27930 1 34 . 1 1 15 15 GLY CA C 13 45.371 0.02 . . . . . . . 11 GLY CA . 27930 1 35 . 1 1 15 15 GLY N N 15 114.011 0.09 . . . . . . . 11 GLY N . 27930 1 36 . 1 1 16 16 TRP H H 1 7.848 0.05 . . . . . . . 12 TRP H . 27930 1 37 . 1 1 16 16 TRP CA C 13 56.727 0.04 . . . . . . . 12 TRP CA . 27930 1 38 . 1 1 16 16 TRP CB C 13 31.480 0.00 . . . . . . . 12 TRP CB . 27930 1 39 . 1 1 16 16 TRP N N 15 120.061 0.26 . . . . . . . 12 TRP N . 27930 1 40 . 1 1 19 19 ALA H H 1 7.895 0.00 . . . . . . . 15 ALA H . 27930 1 41 . 1 1 19 19 ALA N N 15 124.397 0.00 . . . . . . . 15 ALA N . 27930 1 42 . 1 1 22 22 PHE H H 1 8.325 0.01 . . . . . . . 18 PHE H . 27930 1 43 . 1 1 22 22 PHE HA H 1 4.361 0.00 . . . . . . . 18 PHE HA . 27930 1 44 . 1 1 22 22 PHE CA C 13 57.322 0.00 . . . . . . . 18 PHE CA . 27930 1 45 . 1 1 22 22 PHE CB C 13 38.910 0.18 . . . . . . . 18 PHE CB . 27930 1 46 . 1 1 22 22 PHE N N 15 119.274 0.13 . . . . . . . 18 PHE N . 27930 1 47 . 1 1 23 23 ASP H H 1 7.889 0.04 . . . . . . . 19 ASP H . 27930 1 48 . 1 1 23 23 ASP HA H 1 4.650 0.00 . . . . . . . 19 ASP HA . 27930 1 49 . 1 1 23 23 ASP CA C 13 53.723 0.06 . . . . . . . 19 ASP CA . 27930 1 50 . 1 1 23 23 ASP CB C 13 41.240 0.07 . . . . . . . 19 ASP CB . 27930 1 51 . 1 1 23 23 ASP N N 15 119.944 1.10 . . . . . . . 19 ASP N . 27930 1 52 . 1 1 24 24 GLY H H 1 8.125 0.01 . . . . . . . 20 GLY H . 27930 1 53 . 1 1 24 24 GLY HA2 H 1 4.219 0.00 . . . . . . . 20 GLY HA2 . 27930 1 54 . 1 1 24 24 GLY CA C 13 45.404 0.02 . . . . . . . 20 GLY CA . 27930 1 55 . 1 1 24 24 GLY N N 15 109.439 0.09 . . . . . . . 20 GLY N . 27930 1 56 . 1 1 25 25 LYS H H 1 8.308 0.01 . . . . . . . 21 LYS H . 27930 1 57 . 1 1 25 25 LYS CA C 13 56.781 0.03 . . . . . . . 21 LYS CA . 27930 1 58 . 1 1 25 25 LYS CB C 13 32.499 0.00 . . . . . . . 21 LYS CB . 27930 1 59 . 1 1 25 25 LYS N N 15 123.821 0.10 . . . . . . . 21 LYS N . 27930 1 60 . 1 1 26 26 VAL H H 1 8.239 0.00 . . . . . . . 22 VAL H . 27930 1 61 . 1 1 26 26 VAL HA H 1 4.525 0.00 . . . . . . . 22 VAL HA . 27930 1 62 . 1 1 26 26 VAL CA C 13 62.344 0.00 . . . . . . . 22 VAL CA . 27930 1 63 . 1 1 26 26 VAL CB C 13 32.901 0.00 . . . . . . . 22 VAL CB . 27930 1 64 . 1 1 26 26 VAL N N 15 124.579 0.00 . . . . . . . 22 VAL N . 27930 1 65 . 1 1 27 27 TYR H H 1 8.420 0.01 . . . . . . . 23 TYR H . 27930 1 66 . 1 1 27 27 TYR CA C 13 55.343 0.00 . . . . . . . 23 TYR CA . 27930 1 67 . 1 1 27 27 TYR CB C 13 39.017 0.00 . . . . . . . 23 TYR CB . 27930 1 68 . 1 1 27 27 TYR N N 15 124.413 0.09 . . . . . . . 23 TYR N . 27930 1 69 . 1 1 29 29 ILE H H 1 8.063 0.00 . . . . . . . 25 ILE H . 27930 1 70 . 1 1 29 29 ILE N N 15 126.542 0.00 . . . . . . . 25 ILE N . 27930 1 71 . 1 1 30 30 ASP H H 1 8.154 0.00 . . . . . . . 26 ASP H . 27930 1 72 . 1 1 30 30 ASP N N 15 124.358 0.00 . . . . . . . 26 ASP N . 27930 1 73 . 1 1 32 32 THR H H 1 8.205 0.00 . . . . . . . 28 THR H . 27930 1 74 . 1 1 32 32 THR N N 15 116.850 0.00 . . . . . . . 28 THR N . 27930 1 75 . 1 1 34 34 ARG H H 1 7.862 0.00 . . . . . . . 30 ARG H . 27930 1 76 . 1 1 34 34 ARG N N 15 116.838 0.00 . . . . . . . 30 ARG N . 27930 1 77 . 1 1 38 38 TRP CB C 13 29.508 0.00 . . . . . . . 34 TRP CB . 27930 1 78 . 1 1 39 39 ILE H H 1 8.364 0.20 . . . . . . . 35 ILE H . 27930 1 79 . 1 1 39 39 ILE HA H 1 4.119 0.00 . . . . . . . 35 ILE HA . 27930 1 80 . 1 1 39 39 ILE N N 15 127.071 3.71 . . . . . . . 35 ILE N . 27930 1 81 . 1 1 40 40 ASP H H 1 8.353 0.01 . . . . . . . 36 ASP H . 27930 1 82 . 1 1 40 40 ASP N N 15 129.456 0.13 . . . . . . . 36 ASP N . 27930 1 83 . 1 1 41 41 PRO HA H 1 3.896 0.00 . . . . . . . 37 PRO HA . 27930 1 84 . 1 1 41 41 PRO CA C 13 63.410 0.07 . . . . . . . 37 PRO CA . 27930 1 85 . 1 1 42 42 ARG H H 1 8.376 0.01 . . . . . . . 38 ARG H . 27930 1 86 . 1 1 42 42 ARG HA H 1 3.768 0.00 . . . . . . . 38 ARG HA . 27930 1 87 . 1 1 42 42 ARG CA C 13 57.449 0.05 . . . . . . . 38 ARG CA . 27930 1 88 . 1 1 42 42 ARG CB C 13 29.890 0.03 . . . . . . . 38 ARG CB . 27930 1 89 . 1 1 42 42 ARG N N 15 119.046 0.08 . . . . . . . 38 ARG N . 27930 1 90 . 1 1 43 43 ASP H H 1 7.744 0.01 . . . . . . . 39 ASP H . 27930 1 91 . 1 1 43 43 ASP HA H 1 4.454 0.00 . . . . . . . 39 ASP HA . 27930 1 92 . 1 1 43 43 ASP CA C 13 55.054 0.01 . . . . . . . 39 ASP CA . 27930 1 93 . 1 1 43 43 ASP CB C 13 40.474 0.04 . . . . . . . 39 ASP CB . 27930 1 94 . 1 1 43 43 ASP N N 15 120.040 0.08 . . . . . . . 39 ASP N . 27930 1 95 . 1 1 44 44 ARG H H 1 7.452 0.01 . . . . . . . 40 ARG H . 27930 1 96 . 1 1 44 44 ARG HA H 1 4.067 0.00 . . . . . . . 40 ARG HA . 27930 1 97 . 1 1 44 44 ARG CA C 13 56.658 0.00 . . . . . . . 40 ARG CA . 27930 1 98 . 1 1 44 44 ARG CB C 13 30.267 0.07 . . . . . . . 40 ARG CB . 27930 1 99 . 1 1 44 44 ARG N N 15 119.635 0.09 . . . . . . . 40 ARG N . 27930 1 100 . 1 1 45 45 TYR H H 1 7.838 0.01 . . . . . . . 41 TYR H . 27930 1 101 . 1 1 45 45 TYR HA H 1 4.604 0.00 . . . . . . . 41 TYR HA . 27930 1 102 . 1 1 45 45 TYR CA C 13 57.789 0.04 . . . . . . . 41 TYR CA . 27930 1 103 . 1 1 45 45 TYR CB C 13 38.621 0.06 . . . . . . . 41 TYR CB . 27930 1 104 . 1 1 45 45 TYR N N 15 119.803 0.08 . . . . . . . 41 TYR N . 27930 1 105 . 1 1 46 46 THR H H 1 7.800 0.01 . . . . . . . 42 THR H . 27930 1 106 . 1 1 46 46 THR HA H 1 4.250 0.00 . . . . . . . 42 THR HA . 27930 1 107 . 1 1 46 46 THR CA C 13 61.938 0.04 . . . . . . . 42 THR CA . 27930 1 108 . 1 1 46 46 THR CB C 13 69.852 0.01 . . . . . . . 42 THR CB . 27930 1 109 . 1 1 46 46 THR N N 15 116.123 0.08 . . . . . . . 42 THR N . 27930 1 110 . 1 1 47 47 LYS H H 1 8.079 0.00 . . . . . . . 43 LYS H . 27930 1 111 . 1 1 47 47 LYS CA C 13 54.301 0.01 . . . . . . . 43 LYS CA . 27930 1 112 . 1 1 47 47 LYS CB C 13 32.596 0.00 . . . . . . . 43 LYS CB . 27930 1 113 . 1 1 47 47 LYS N N 15 125.614 0.08 . . . . . . . 43 LYS N . 27930 1 114 . 1 1 48 48 PRO HA H 1 4.373 0.00 . . . . . . . 44 PRO HA . 27930 1 115 . 1 1 48 48 PRO CA C 13 62.947 0.03 . . . . . . . 44 PRO CA . 27930 1 116 . 1 1 48 48 PRO CB C 13 32.050 0.02 . . . . . . . 44 PRO CB . 27930 1 117 . 1 1 49 49 LEU H H 1 8.305 0.01 . . . . . . . 45 LEU H . 27930 1 118 . 1 1 49 49 LEU HA H 1 4.287 0.00 . . . . . . . 45 LEU HA . 27930 1 119 . 1 1 49 49 LEU CA C 13 55.469 0.05 . . . . . . . 45 LEU CA . 27930 1 120 . 1 1 49 49 LEU CB C 13 42.358 0.01 . . . . . . . 45 LEU CB . 27930 1 121 . 1 1 49 49 LEU N N 15 122.917 0.10 . . . . . . . 45 LEU N . 27930 1 122 . 1 1 50 50 THR H H 1 7.925 0.01 . . . . . . . 46 THR H . 27930 1 123 . 1 1 50 50 THR HA H 1 4.333 0.00 . . . . . . . 46 THR HA . 27930 1 124 . 1 1 50 50 THR CA C 13 61.184 0.05 . . . . . . . 46 THR CA . 27930 1 125 . 1 1 50 50 THR CB C 13 70.312 0.00 . . . . . . . 46 THR CB . 27930 1 126 . 1 1 50 50 THR N N 15 114.064 0.16 . . . . . . . 46 THR N . 27930 1 127 . 1 1 51 51 PHE H H 1 8.194 0.01 . . . . . . . 47 PHE H . 27930 1 128 . 1 1 51 51 PHE HA H 1 4.539 0.00 . . . . . . . 47 PHE HA . 27930 1 129 . 1 1 51 51 PHE CA C 13 58.199 0.01 . . . . . . . 47 PHE CA . 27930 1 130 . 1 1 51 51 PHE CB C 13 39.484 0.03 . . . . . . . 47 PHE CB . 27930 1 131 . 1 1 51 51 PHE N N 15 122.442 0.09 . . . . . . . 47 PHE N . 27930 1 132 . 1 1 52 52 ALA H H 1 8.093 0.01 . . . . . . . 48 ALA H . 27930 1 133 . 1 1 52 52 ALA HA H 1 4.212 0.01 . . . . . . . 48 ALA HA . 27930 1 134 . 1 1 52 52 ALA CA C 13 52.873 0.02 . . . . . . . 48 ALA CA . 27930 1 135 . 1 1 52 52 ALA CB C 13 19.298 0.04 . . . . . . . 48 ALA CB . 27930 1 136 . 1 1 52 52 ALA N N 15 124.906 0.08 . . . . . . . 48 ALA N . 27930 1 137 . 1 1 53 53 ASP H H 1 8.044 0.00 . . . . . . . 49 ASP H . 27930 1 138 . 1 1 53 53 ASP HA H 1 4.554 0.00 . . . . . . . 49 ASP HA . 27930 1 139 . 1 1 53 53 ASP CA C 13 54.525 0.03 . . . . . . . 49 ASP CA . 27930 1 140 . 1 1 53 53 ASP CB C 13 41.134 0.03 . . . . . . . 49 ASP CB . 27930 1 141 . 1 1 53 53 ASP N N 15 119.067 0.00 . . . . . . . 49 ASP N . 27930 1 142 . 1 1 54 54 CYS H H 1 7.954 0.00 . . . . . . . 50 CYS H . 27930 1 143 . 1 1 54 54 CYS HA H 1 4.472 0.00 . . . . . . . 50 CYS HA . 27930 1 144 . 1 1 54 54 CYS CA C 13 58.560 0.00 . . . . . . . 50 CYS CA . 27930 1 145 . 1 1 54 54 CYS CB C 13 28.133 0.03 . . . . . . . 50 CYS CB . 27930 1 146 . 1 1 54 54 CYS N N 15 118.801 0.00 . . . . . . . 50 CYS N . 27930 1 147 . 1 1 55 55 ILE H H 1 8.142 0.01 . . . . . . . 51 ILE H . 27930 1 148 . 1 1 55 55 ILE HA H 1 4.177 0.00 . . . . . . . 51 ILE HA . 27930 1 149 . 1 1 55 55 ILE CA C 13 61.372 0.04 . . . . . . . 51 ILE CA . 27930 1 150 . 1 1 55 55 ILE CB C 13 38.547 0.04 . . . . . . . 51 ILE CB . 27930 1 151 . 1 1 55 55 ILE N N 15 123.339 0.01 . . . . . . . 51 ILE N . 27930 1 152 . 1 1 56 56 SER H H 1 8.240 0.00 . . . . . . . 52 SER H . 27930 1 153 . 1 1 56 56 SER HA H 1 4.417 0.00 . . . . . . . 52 SER HA . 27930 1 154 . 1 1 56 56 SER CA C 13 58.309 0.02 . . . . . . . 52 SER CA . 27930 1 155 . 1 1 56 56 SER CB C 13 63.888 0.01 . . . . . . . 52 SER CB . 27930 1 156 . 1 1 56 56 SER N N 15 119.772 0.08 . . . . . . . 52 SER N . 27930 1 157 . 1 1 57 57 ASP H H 1 8.254 0.01 . . . . . . . 53 ASP H . 27930 1 158 . 1 1 57 57 ASP HA H 1 4.595 0.02 . . . . . . . 53 ASP HA . 27930 1 159 . 1 1 57 57 ASP CA C 13 54.379 0.02 . . . . . . . 53 ASP CA . 27930 1 160 . 1 1 57 57 ASP CB C 13 40.928 0.03 . . . . . . . 53 ASP CB . 27930 1 161 . 1 1 57 57 ASP N N 15 122.929 0.09 . . . . . . . 53 ASP N . 27930 1 162 . 1 1 58 58 GLU H H 1 8.085 0.00 . . . . . . . 54 GLU H . 27930 1 163 . 1 1 58 58 GLU CA C 13 56.162 0.02 . . . . . . . 54 GLU CA . 27930 1 164 . 1 1 58 58 GLU CB C 13 30.176 0.00 . . . . . . . 54 GLU CB . 27930 1 165 . 1 1 58 58 GLU N N 15 120.326 0.00 . . . . . . . 54 GLU N . 27930 1 166 . 1 1 59 59 LEU H H 1 7.771 0.00 . . . . . . . 55 LEU H . 27930 1 167 . 1 1 59 59 LEU N N 15 122.005 0.00 . . . . . . . 55 LEU N . 27930 1 168 . 1 1 60 60 PRO HA H 1 4.270 0.00 . . . . . . . 56 PRO HA . 27930 1 169 . 1 1 60 60 PRO CA C 13 62.790 0.00 . . . . . . . 56 PRO CA . 27930 1 170 . 1 1 60 60 PRO CB C 13 32.018 0.00 . . . . . . . 56 PRO CB . 27930 1 171 . 1 1 61 61 LEU H H 1 8.231 0.01 . . . . . . . 57 LEU H . 27930 1 172 . 1 1 61 61 LEU HA H 1 4.225 0.00 . . . . . . . 57 LEU HA . 27930 1 173 . 1 1 61 61 LEU CA C 13 55.805 0.06 . . . . . . . 57 LEU CA . 27930 1 174 . 1 1 61 61 LEU CB C 13 42.090 0.05 . . . . . . . 57 LEU CB . 27930 1 175 . 1 1 61 61 LEU N N 15 123.016 0.13 . . . . . . . 57 LEU N . 27930 1 176 . 1 1 62 62 GLY H H 1 8.636 0.01 . . . . . . . 58 GLY H . 27930 1 177 . 1 1 62 62 GLY HA2 H 1 3.990 0.00 . . . . . . . 58 GLY HA2 . 27930 1 178 . 1 1 62 62 GLY CA C 13 45.387 0.01 . . . . . . . 58 GLY CA . 27930 1 179 . 1 1 62 62 GLY N N 15 111.534 0.08 . . . . . . . 58 GLY N . 27930 1 180 . 1 1 63 63 TRP H H 1 7.853 0.01 . . . . . . . 59 TRP H . 27930 1 181 . 1 1 63 63 TRP CA C 13 58.091 0.03 . . . . . . . 59 TRP CA . 27930 1 182 . 1 1 63 63 TRP CB C 13 29.354 0.00 . . . . . . . 59 TRP CB . 27930 1 183 . 1 1 63 63 TRP N N 15 121.781 0.10 . . . . . . . 59 TRP N . 27930 1 184 . 1 1 64 64 GLU H H 1 8.341 0.00 . . . . . . . 60 GLU H . 27930 1 185 . 1 1 64 64 GLU HA H 1 4.382 0.00 . . . . . . . 60 GLU HA . 27930 1 186 . 1 1 64 64 GLU CA C 13 55.765 0.01 . . . . . . . 60 GLU CA . 27930 1 187 . 1 1 64 64 GLU CB C 13 32.958 0.01 . . . . . . . 60 GLU CB . 27930 1 188 . 1 1 64 64 GLU N N 15 126.405 0.00 . . . . . . . 60 GLU N . 27930 1 189 . 1 1 65 65 GLU H H 1 7.992 0.01 . . . . . . . 61 GLU H . 27930 1 190 . 1 1 65 65 GLU CA C 13 52.645 0.00 . . . . . . . 61 GLU CA . 27930 1 191 . 1 1 65 65 GLU CB C 13 34.177 0.00 . . . . . . . 61 GLU CB . 27930 1 192 . 1 1 65 65 GLU N N 15 121.367 0.08 . . . . . . . 61 GLU N . 27930 1 193 . 1 1 66 66 ALA H H 1 8.031 0.00 . . . . . . . 62 ALA H . 27930 1 194 . 1 1 66 66 ALA N N 15 124.722 0.00 . . . . . . . 62 ALA N . 27930 1 195 . 1 1 67 67 TYR H H 1 7.918 0.00 . . . . . . . 63 TYR H . 27930 1 196 . 1 1 67 67 TYR N N 15 120.590 0.00 . . . . . . . 63 TYR N . 27930 1 197 . 1 1 68 68 ASP H H 1 8.041 0.00 . . . . . . . 64 ASP H . 27930 1 198 . 1 1 68 68 ASP N N 15 125.401 0.00 . . . . . . . 64 ASP N . 27930 1 199 . 1 1 69 69 PRO HA H 1 4.387 0.00 . . . . . . . 65 PRO HA . 27930 1 200 . 1 1 69 69 PRO CA C 13 63.645 0.06 . . . . . . . 65 PRO CA . 27930 1 201 . 1 1 69 69 PRO CB C 13 32.064 0.00 . . . . . . . 65 PRO CB . 27930 1 202 . 1 1 70 70 GLN H H 1 8.356 0.02 . . . . . . . 66 GLN H . 27930 1 203 . 1 1 70 70 GLN CA C 13 57.161 0.00 . . . . . . . 66 GLN CA . 27930 1 204 . 1 1 70 70 GLN N N 15 119.538 0.12 . . . . . . . 66 GLN N . 27930 1 205 . 1 1 71 71 VAL H H 1 7.848 0.00 . . . . . . . 67 VAL H . 27930 1 206 . 1 1 71 71 VAL N N 15 119.681 0.00 . . . . . . . 67 VAL N . 27930 1 207 . 1 1 72 72 GLY H H 1 8.220 0.00 . . . . . . . 68 GLY H . 27930 1 208 . 1 1 72 72 GLY CA C 13 45.355 0.01 . . . . . . . 68 GLY CA . 27930 1 209 . 1 1 72 72 GLY N N 15 111.499 0.00 . . . . . . . 68 GLY N . 27930 1 210 . 1 1 73 73 ASP H H 1 8.063 0.01 . . . . . . . 69 ASP H . 27930 1 211 . 1 1 73 73 ASP CA C 13 54.335 0.00 . . . . . . . 69 ASP CA . 27930 1 212 . 1 1 73 73 ASP CB C 13 41.118 0.00 . . . . . . . 69 ASP CB . 27930 1 213 . 1 1 73 73 ASP N N 15 121.105 0.10 . . . . . . . 69 ASP N . 27930 1 214 . 1 1 74 74 TYR H H 1 7.971 0.00 . . . . . . . 70 TYR H . 27930 1 215 . 1 1 74 74 TYR N N 15 120.799 0.00 . . . . . . . 70 TYR N . 27930 1 216 . 1 1 75 75 PHE H H 1 8.029 0.00 . . . . . . . 71 PHE H . 27930 1 217 . 1 1 75 75 PHE CA C 13 58.002 0.03 . . . . . . . 71 PHE CA . 27930 1 218 . 1 1 75 75 PHE CB C 13 39.459 0.00 . . . . . . . 71 PHE CB . 27930 1 219 . 1 1 75 75 PHE N N 15 121.478 0.18 . . . . . . . 71 PHE N . 27930 1 220 . 1 1 76 76 ILE H H 1 7.790 0.02 . . . . . . . 72 ILE H . 27930 1 221 . 1 1 76 76 ILE N N 15 122.901 0.06 . . . . . . . 72 ILE N . 27930 1 222 . 1 1 77 77 ASP H H 1 8.170 0.01 . . . . . . . 73 ASP H . 27930 1 223 . 1 1 77 77 ASP CA C 13 53.944 0.00 . . . . . . . 73 ASP CA . 27930 1 224 . 1 1 77 77 ASP CB C 13 41.143 0.00 . . . . . . . 73 ASP CB . 27930 1 225 . 1 1 77 77 ASP N N 15 124.173 0.13 . . . . . . . 73 ASP N . 27930 1 226 . 1 1 79 79 ASN H H 1 7.922 0.00 . . . . . . . 75 ASN H . 27930 1 227 . 1 1 79 79 ASN CA C 13 53.786 0.01 . . . . . . . 75 ASN CA . 27930 1 228 . 1 1 79 79 ASN CB C 13 38.872 0.00 . . . . . . . 75 ASN CB . 27930 1 229 . 1 1 79 79 ASN N N 15 122.142 0.00 . . . . . . . 75 ASN N . 27930 1 230 . 1 1 80 80 THR H H 1 8.035 0.01 . . . . . . . 76 THR H . 27930 1 231 . 1 1 80 80 THR HA H 1 4.282 0.00 . . . . . . . 76 THR HA . 27930 1 232 . 1 1 80 80 THR CA C 13 62.299 0.01 . . . . . . . 76 THR CA . 27930 1 233 . 1 1 80 80 THR CB C 13 69.700 0.05 . . . . . . . 76 THR CB . 27930 1 234 . 1 1 80 80 THR N N 15 115.428 0.09 . . . . . . . 76 THR N . 27930 1 235 . 1 1 81 81 LYS H H 1 8.310 0.01 . . . . . . . 77 LYS H . 27930 1 236 . 1 1 81 81 LYS HA H 1 4.379 0.00 . . . . . . . 77 LYS HA . 27930 1 237 . 1 1 81 81 LYS CA C 13 56.431 0.03 . . . . . . . 77 LYS CA . 27930 1 238 . 1 1 81 81 LYS CB C 13 32.904 0.01 . . . . . . . 77 LYS CB . 27930 1 239 . 1 1 81 81 LYS N N 15 124.327 0.09 . . . . . . . 77 LYS N . 27930 1 240 . 1 1 82 82 THR H H 1 8.117 0.01 . . . . . . . 78 THR H . 27930 1 241 . 1 1 82 82 THR CA C 13 61.850 0.03 . . . . . . . 78 THR CA . 27930 1 242 . 1 1 82 82 THR CB C 13 69.806 0.06 . . . . . . . 78 THR CB . 27930 1 243 . 1 1 82 82 THR N N 15 115.804 0.09 . . . . . . . 78 THR N . 27930 1 244 . 1 1 83 83 THR HA H 1 4.332 0.00 . . . . . . . 79 THR HA . 27930 1 245 . 1 1 83 83 THR CA C 13 61.915 0.01 . . . . . . . 79 THR CA . 27930 1 246 . 1 1 83 83 THR CB C 13 69.810 0.04 . . . . . . . 79 THR CB . 27930 1 247 . 1 1 83 83 THR N N 15 95.262 43.60 . . . . . . . 79 THR N . 27930 1 248 . 1 1 84 84 GLN H H 1 8.334 0.01 . . . . . . . 80 GLN H . 27930 1 249 . 1 1 84 84 GLN HA H 1 4.366 0.00 . . . . . . . 80 GLN HA . 27930 1 250 . 1 1 84 84 GLN CA C 13 55.739 0.01 . . . . . . . 80 GLN CA . 27930 1 251 . 1 1 84 84 GLN CB C 13 29.540 0.04 . . . . . . . 80 GLN CB . 27930 1 252 . 1 1 84 84 GLN N N 15 123.845 0.10 . . . . . . . 80 GLN N . 27930 1 253 . 1 1 85 85 ILE H H 1 8.125 0.00 . . . . . . . 81 ILE H . 27930 1 254 . 1 1 85 85 ILE HA H 1 4.121 0.00 . . . . . . . 81 ILE HA . 27930 1 255 . 1 1 85 85 ILE CA C 13 61.159 0.04 . . . . . . . 81 ILE CA . 27930 1 256 . 1 1 85 85 ILE CB C 13 38.744 0.06 . . . . . . . 81 ILE CB . 27930 1 257 . 1 1 85 85 ILE N N 15 123.072 0.05 . . . . . . . 81 ILE N . 27930 1 258 . 1 1 86 86 GLU H H 1 8.341 0.00 . . . . . . . 82 GLU H . 27930 1 259 . 1 1 86 86 GLU HA H 1 4.254 0.00 . . . . . . . 82 GLU HA . 27930 1 260 . 1 1 86 86 GLU CA C 13 56.168 0.04 . . . . . . . 82 GLU CA . 27930 1 261 . 1 1 86 86 GLU CB C 13 30.176 0.00 . . . . . . . 82 GLU CB . 27930 1 262 . 1 1 86 86 GLU N N 15 125.643 0.09 . . . . . . . 82 GLU N . 27930 1 263 . 1 1 87 87 ASP H H 1 8.090 0.07 . . . . . . . 83 ASP H . 27930 1 264 . 1 1 87 87 ASP CA C 13 52.910 0.00 . . . . . . . 83 ASP CA . 27930 1 265 . 1 1 87 87 ASP CB C 13 41.766 0.00 . . . . . . . 83 ASP CB . 27930 1 266 . 1 1 87 87 ASP N N 15 124.859 0.38 . . . . . . . 83 ASP N . 27930 1 267 . 1 1 88 88 PRO HA H 1 4.377 0.00 . . . . . . . 84 PRO HA . 27930 1 268 . 1 1 89 89 ARG H H 1 8.326 0.02 . . . . . . . 85 ARG H . 27930 1 269 . 1 1 89 89 ARG CA C 13 56.948 0.02 . . . . . . . 85 ARG CA . 27930 1 270 . 1 1 89 89 ARG CB C 13 30.192 0.02 . . . . . . . 85 ARG CB . 27930 1 271 . 1 1 89 89 ARG N N 15 120.876 1.64 . . . . . . . 85 ARG N . 27930 1 272 . 1 1 90 90 VAL H H 1 7.679 0.01 . . . . . . . 86 VAL H . 27930 1 273 . 1 1 90 90 VAL HA H 1 3.977 0.00 . . . . . . . 86 VAL HA . 27930 1 274 . 1 1 90 90 VAL CA C 13 62.603 0.02 . . . . . . . 86 VAL CA . 27930 1 275 . 1 1 90 90 VAL CB C 13 32.418 0.04 . . . . . . . 86 VAL CB . 27930 1 276 . 1 1 90 90 VAL N N 15 119.337 0.09 . . . . . . . 86 VAL N . 27930 1 277 . 1 1 91 91 GLN H H 1 8.074 0.01 . . . . . . . 87 GLN H . 27930 1 278 . 1 1 91 91 GLN CA C 13 55.982 0.01 . . . . . . . 87 GLN CA . 27930 1 279 . 1 1 91 91 GLN CB C 13 29.250 0.01 . . . . . . . 87 GLN CB . 27930 1 280 . 1 1 91 91 GLN N N 15 123.237 0.09 . . . . . . . 87 GLN N . 27930 1 281 . 1 1 92 92 TRP H H 1 7.931 0.01 . . . . . . . 88 TRP H . 27930 1 282 . 1 1 92 92 TRP CA C 13 57.088 0.04 . . . . . . . 88 TRP CA . 27930 1 283 . 1 1 92 92 TRP CB C 13 29.485 0.00 . . . . . . . 88 TRP CB . 27930 1 284 . 1 1 92 92 TRP N N 15 122.546 0.11 . . . . . . . 88 TRP N . 27930 1 285 . 1 1 93 93 ARG H H 1 7.898 0.01 . . . . . . . 89 ARG H . 27930 1 286 . 1 1 93 93 ARG HA H 1 4.209 0.00 . . . . . . . 89 ARG HA . 27930 1 287 . 1 1 93 93 ARG CA C 13 55.856 0.00 . . . . . . . 89 ARG CA . 27930 1 288 . 1 1 93 93 ARG CB C 13 31.063 0.06 . . . . . . . 89 ARG CB . 27930 1 289 . 1 1 93 93 ARG N N 15 123.466 0.09 . . . . . . . 89 ARG N . 27930 1 290 . 1 1 94 94 ARG H H 1 8.178 0.01 . . . . . . . 90 ARG H . 27930 1 291 . 1 1 94 94 ARG CA C 13 56.098 0.00 . . . . . . . 90 ARG CA . 27930 1 292 . 1 1 94 94 ARG CB C 13 30.861 0.00 . . . . . . . 90 ARG CB . 27930 1 293 . 1 1 94 94 ARG N N 15 123.891 0.01 . . . . . . . 90 ARG N . 27930 1 294 . 1 1 95 95 GLU H H 1 7.891 0.00 . . . . . . . 91 GLU H . 27930 1 295 . 1 1 95 95 GLU N N 15 127.481 0.00 . . . . . . . 91 GLU N . 27930 1 stop_ save_