data_53520 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 53520 _Entry.Title ; Chemical shift assignments for the disordered N-terminal domain (NTD, 1-89) of human PARP2 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2026-02-05 _Entry.Accession_date 2026-02-05 _Entry.Last_release_date 2026-02-05 _Entry.Original_release_date 2026-02-05 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _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 Rajbinder Virk . K. . 0000-0001-5496-8381 53520 2 'Tae Hun' Kim . . . 0000-0002-0344-6265 53520 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 53520 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 259 53520 '15N chemical shifts' 166 53520 '1H chemical shifts' 166 53520 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 . . 2026-03-24 . original BMRB . 53520 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 53521 'Chemical shift assignments for the WGR domain (90-212) of human PARP2' 53520 BMRB 53522 'Chemical shift assignments for the NTD-WGR domain of human PARP2' 53520 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 53520 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; 1H, 13C, and 15N resonance assignments of the N-terminal intrinsically disordered region and WGR domain of human PARP2 ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Biomol. NMR Assignments' _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 Rajbinder Virk . K. . . 53520 1 2 'Tae Hun' Kim . . . . 53520 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 53520 _Assembly.ID 1 _Assembly.Name 'PARP2 NTD' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _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 'PARP2 NTD' 1 $entity_1 . . yes native no no . . . 53520 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 53520 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _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 ; MAARRRRSTGGGRARALNES KRVNNGNTAPEDSSPAKKTR RCQRQESKKMPVAGGKANKD RTEDKQDGMPGRSWASKRVS ESVKALLLK ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 1-89 _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 89 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 9795.10 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MET . 53520 1 2 . ALA . 53520 1 3 . ALA . 53520 1 4 . ARG . 53520 1 5 . ARG . 53520 1 6 . ARG . 53520 1 7 . ARG . 53520 1 8 . SER . 53520 1 9 . THR . 53520 1 10 . GLY . 53520 1 11 . GLY . 53520 1 12 . GLY . 53520 1 13 . ARG . 53520 1 14 . ALA . 53520 1 15 . ARG . 53520 1 16 . ALA . 53520 1 17 . LEU . 53520 1 18 . ASN . 53520 1 19 . GLU . 53520 1 20 . SER . 53520 1 21 . LYS . 53520 1 22 . ARG . 53520 1 23 . VAL . 53520 1 24 . ASN . 53520 1 25 . ASN . 53520 1 26 . GLY . 53520 1 27 . ASN . 53520 1 28 . THR . 53520 1 29 . ALA . 53520 1 30 . PRO . 53520 1 31 . GLU . 53520 1 32 . ASP . 53520 1 33 . SER . 53520 1 34 . SER . 53520 1 35 . PRO . 53520 1 36 . ALA . 53520 1 37 . LYS . 53520 1 38 . LYS . 53520 1 39 . THR . 53520 1 40 . ARG . 53520 1 41 . ARG . 53520 1 42 . CYS . 53520 1 43 . GLN . 53520 1 44 . ARG . 53520 1 45 . GLN . 53520 1 46 . GLU . 53520 1 47 . SER . 53520 1 48 . LYS . 53520 1 49 . LYS . 53520 1 50 . MET . 53520 1 51 . PRO . 53520 1 52 . VAL . 53520 1 53 . ALA . 53520 1 54 . GLY . 53520 1 55 . GLY . 53520 1 56 . LYS . 53520 1 57 . ALA . 53520 1 58 . ASN . 53520 1 59 . LYS . 53520 1 60 . ASP . 53520 1 61 . ARG . 53520 1 62 . THR . 53520 1 63 . GLU . 53520 1 64 . ASP . 53520 1 65 . LYS . 53520 1 66 . GLN . 53520 1 67 . ASP . 53520 1 68 . GLY . 53520 1 69 . MET . 53520 1 70 . PRO . 53520 1 71 . GLY . 53520 1 72 . ARG . 53520 1 73 . SER . 53520 1 74 . TRP . 53520 1 75 . ALA . 53520 1 76 . SER . 53520 1 77 . LYS . 53520 1 78 . ARG . 53520 1 79 . VAL . 53520 1 80 . SER . 53520 1 81 . GLU . 53520 1 82 . SER . 53520 1 83 . VAL . 53520 1 84 . LYS . 53520 1 85 . ALA . 53520 1 86 . LEU . 53520 1 87 . LEU . 53520 1 88 . LEU . 53520 1 89 . LYS . 53520 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 53520 1 . ALA 2 2 53520 1 . ALA 3 3 53520 1 . ARG 4 4 53520 1 . ARG 5 5 53520 1 . ARG 6 6 53520 1 . ARG 7 7 53520 1 . SER 8 8 53520 1 . THR 9 9 53520 1 . GLY 10 10 53520 1 . GLY 11 11 53520 1 . GLY 12 12 53520 1 . ARG 13 13 53520 1 . ALA 14 14 53520 1 . ARG 15 15 53520 1 . ALA 16 16 53520 1 . LEU 17 17 53520 1 . ASN 18 18 53520 1 . GLU 19 19 53520 1 . SER 20 20 53520 1 . LYS 21 21 53520 1 . ARG 22 22 53520 1 . VAL 23 23 53520 1 . ASN 24 24 53520 1 . ASN 25 25 53520 1 . GLY 26 26 53520 1 . ASN 27 27 53520 1 . THR 28 28 53520 1 . ALA 29 29 53520 1 . PRO 30 30 53520 1 . GLU 31 31 53520 1 . ASP 32 32 53520 1 . SER 33 33 53520 1 . SER 34 34 53520 1 . PRO 35 35 53520 1 . ALA 36 36 53520 1 . LYS 37 37 53520 1 . LYS 38 38 53520 1 . THR 39 39 53520 1 . ARG 40 40 53520 1 . ARG 41 41 53520 1 . CYS 42 42 53520 1 . GLN 43 43 53520 1 . ARG 44 44 53520 1 . GLN 45 45 53520 1 . GLU 46 46 53520 1 . SER 47 47 53520 1 . LYS 48 48 53520 1 . LYS 49 49 53520 1 . MET 50 50 53520 1 . PRO 51 51 53520 1 . VAL 52 52 53520 1 . ALA 53 53 53520 1 . GLY 54 54 53520 1 . GLY 55 55 53520 1 . LYS 56 56 53520 1 . ALA 57 57 53520 1 . ASN 58 58 53520 1 . LYS 59 59 53520 1 . ASP 60 60 53520 1 . ARG 61 61 53520 1 . THR 62 62 53520 1 . GLU 63 63 53520 1 . ASP 64 64 53520 1 . LYS 65 65 53520 1 . GLN 66 66 53520 1 . ASP 67 67 53520 1 . GLY 68 68 53520 1 . MET 69 69 53520 1 . PRO 70 70 53520 1 . GLY 71 71 53520 1 . ARG 72 72 53520 1 . SER 73 73 53520 1 . TRP 74 74 53520 1 . ALA 75 75 53520 1 . SER 76 76 53520 1 . LYS 77 77 53520 1 . ARG 78 78 53520 1 . VAL 79 79 53520 1 . SER 80 80 53520 1 . GLU 81 81 53520 1 . SER 82 82 53520 1 . VAL 83 83 53520 1 . LYS 84 84 53520 1 . ALA 85 85 53520 1 . LEU 86 86 53520 1 . LEU 87 87 53520 1 . LEU 88 88 53520 1 . LYS 89 89 53520 1 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 53520 _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 $entity_1 . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli . . . . . . . . . . . . . 53520 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 53520 _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 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . plasmid . . pET-SUMO . . . 53520 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 53520 _Sample.ID 1 _Sample.Name 'PARP2 NTD' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '25 mM MES, 2 mM DTT, pH 5.5, 5 % 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 'PARP2 NTD' '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 1 . . mM . . . . 53520 1 2 MES 'natural abundance' . . . . . . 25 . . mM . . . . 53520 1 3 DTT 'natural abundance' . . . . . . 2 . . mM . . . . 53520 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 53520 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'NMR data acquisition conditions 15C' _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 pH 5.5 . pH 53520 1 temperature 288.15 . K 53520 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 53520 _Sample_condition_list.ID 2 _Sample_condition_list.Name 'NMR data acquisition conditions 10C' _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 pH 5.5 . pH 53520 2 temperature 283.15 . K 53520 2 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 53520 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version 4.2.0 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 53520 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 53520 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version 2024.061.14.29 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 53520 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 53520 _Software.ID 3 _Software.Type . _Software.Name CcpNMR _Software.Version 3.3.4.1 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 53520 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 53520 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name '700 MHz Bruker-BioSpin Avance NEO NMR Spectrometer' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength '700 MHz' save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 53520 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '3D HNCO' no yes . . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53520 1 2 '3D HN(CO)CA' no yes . . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53520 1 3 '3D HNN' no yes . . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53520 1 4 '3D CBCA(CO)NH' no yes . . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53520 1 5 '3D HNCACB' no yes . . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53520 1 6 '3D HNCO' no yes . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53520 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 53520 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name IUPAC _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 53520 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 53520 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 53520 1 P 31 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.404808636 . . . . . 53520 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 53520 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name assigned_chemical_shifts_NTD_10C _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_2 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '3D HNCO' . . . 53520 1 2 '3D HN(CO)CA' . . . 53520 1 3 '3D HNN' . . . 53520 1 4 '3D CBCA(CO)NH' . . . 53520 1 5 '3D HNCACB' . . . 53520 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 $software_1 . . 53520 1 2 $software_2 . . 53520 1 3 $software_3 . . 53520 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 MET C C 13 172.2209719 0.004544485773 . 1 . . . . . 1 MET C . 53520 1 2 . 1 . 1 1 1 MET CA C 13 54.67485741 0.01262249203 . 1 . . . . . 1 MET CA . 53520 1 3 . 1 . 1 1 1 MET CB C 13 32.8375689 0.0005114084635 . 1 . . . . . 1 MET CB . 53520 1 4 . 1 . 1 2 2 ALA H H 1 8.52871315 0.001178431233 . 1 . . . . . 2 ALA H . 53520 1 5 . 1 . 1 2 2 ALA C C 13 176.8765053 0.006088340192 . 1 . . . . . 2 ALA C . 53520 1 6 . 1 . 1 2 2 ALA CA C 13 52.09175803 0.007818397208 . 1 . . . . . 2 ALA CA . 53520 1 7 . 1 . 1 2 2 ALA CB C 13 18.91725438 0.01608873195 . 1 . . . . . 2 ALA CB . 53520 1 8 . 1 . 1 2 2 ALA N N 15 127.3012416 0.005296868214 . 1 . . . . . 2 ALA N . 53520 1 9 . 1 . 1 3 3 ALA H H 1 8.309607143 0.0008374175563 . 1 . . . . . 3 ALA H . 53520 1 10 . 1 . 1 3 3 ALA C C 13 177.5472338 0.005779380294 . 1 . . . . . 3 ALA C . 53520 1 11 . 1 . 1 3 3 ALA CA C 13 52.09149397 0.008476210622 . 1 . . . . . 3 ALA CA . 53520 1 12 . 1 . 1 3 3 ALA CB C 13 18.91477071 0.007137758622 . 1 . . . . . 3 ALA CB . 53520 1 13 . 1 . 1 3 3 ALA N N 15 124.3816857 0.003342460459 . 1 . . . . . 3 ALA N . 53520 1 14 . 1 . 1 4 4 ARG H H 1 8.253230511 0.0007294647673 . 1 . . . . . 4 ARG H . 53520 1 15 . 1 . 1 4 4 ARG C C 13 176.08919 0.008742526115 . 1 . . . . . 4 ARG C . 53520 1 16 . 1 . 1 4 4 ARG CA C 13 55.74170268 0.02508630653 . 1 . . . . . 4 ARG CA . 53520 1 17 . 1 . 1 4 4 ARG CB C 13 30.59697967 0.03528337373 . 1 . . . . . 4 ARG CB . 53520 1 18 . 1 . 1 4 4 ARG N N 15 121.1022928 0.002189123197 . 1 . . . . . 4 ARG N . 53520 1 19 . 1 . 1 5 5 ARG H H 1 8.269085392 0.0003048858858 . 1 . . . . . 5 ARG H . 53520 1 20 . 1 . 1 5 5 ARG C C 13 175.9792096 0.008873989068 . 1 . . . . . 5 ARG C . 53520 1 21 . 1 . 1 5 5 ARG CA C 13 55.67968621 0.07410868407 . 1 . . . . . 5 ARG CA . 53520 1 22 . 1 . 1 5 5 ARG CB C 13 30.71465199 0.01814161275 . 1 . . . . . 5 ARG CB . 53520 1 23 . 1 . 1 5 5 ARG N N 15 123.1072826 0.003217642026 . 1 . . . . . 5 ARG N . 53520 1 24 . 1 . 1 6 6 ARG H H 1 8.337626357 0.0006166198882 . 1 . . . . . 6 ARG H . 53520 1 25 . 1 . 1 6 6 ARG C C 13 175.9624656 0.0130259847 . 1 . . . . . 6 ARG C . 53520 1 26 . 1 . 1 6 6 ARG CA C 13 55.80903987 0.01644635361 . 1 . . . . . 6 ARG CA . 53520 1 27 . 1 . 1 6 6 ARG CB C 13 30.78079605 0.03572757364 . 1 . . . . . 6 ARG CB . 53520 1 28 . 1 . 1 6 6 ARG N N 15 123.5426394 0.004924709532 . 1 . . . . . 6 ARG N . 53520 1 29 . 1 . 1 7 7 ARG H H 1 8.364558891 0.002077504512 . 1 . . . . . 7 ARG H . 53520 1 30 . 1 . 1 7 7 ARG C C 13 176.0912103 0.01086311823 . 1 . . . . . 7 ARG C . 53520 1 31 . 1 . 1 7 7 ARG CA C 13 55.80389699 0.04960474907 . 1 . . . . . 7 ARG CA . 53520 1 32 . 1 . 1 7 7 ARG CB C 13 30.69492591 0.07777182324 . 1 . . . . . 7 ARG CB . 53520 1 33 . 1 . 1 7 7 ARG N N 15 123.4178448 0.001507762412 . 1 . . . . . 7 ARG N . 53520 1 34 . 1 . 1 8 8 SER H H 1 8.370811094 0.0009297711019 . 1 . . . . . 8 SER H . 53520 1 35 . 1 . 1 8 8 SER C C 13 174.6090742 0.01539492697 . 1 . . . . . 8 SER C . 53520 1 36 . 1 . 1 8 8 SER CA C 13 57.89047673 0.01228821395 . 1 . . . . . 8 SER CA . 53520 1 37 . 1 . 1 8 8 SER CB C 13 63.58479319 0.005581703914 . 1 . . . . . 8 SER CB . 53520 1 38 . 1 . 1 8 8 SER N N 15 118.0115859 0.004360913337 . 1 . . . . . 8 SER N . 53520 1 39 . 1 . 1 9 9 THR H H 1 8.165992541 0.001051292808 . 1 . . . . . 9 THR H . 53520 1 40 . 1 . 1 9 9 THR C C 13 174.9788402 0.005251652661 . 1 . . . . . 9 THR C . 53520 1 41 . 1 . 1 9 9 THR CA C 13 61.47955488 0.01892412418 . 1 . . . . . 9 THR CA . 53520 1 42 . 1 . 1 9 9 THR CB C 13 69.62507731 0.01534221614 . 1 . . . . . 9 THR CB . 53520 1 43 . 1 . 1 9 9 THR N N 15 115.592572 0.005810656454 . 1 . . . . . 9 THR N . 53520 1 44 . 1 . 1 10 10 GLY H H 1 8.292616229 0.0008347516164 . 1 . . . . . 10 GLY H . 53520 1 45 . 1 . 1 10 10 GLY C C 13 174.5154882 0.006555684887 . 1 . . . . . 10 GLY C . 53520 1 46 . 1 . 1 10 10 GLY CA C 13 45.03154662 0.05213460026 . 1 . . . . . 10 GLY CA . 53520 1 47 . 1 . 1 10 10 GLY N N 15 110.8048212 0.006457233231 . 1 . . . . . 10 GLY N . 53520 1 48 . 1 . 1 11 11 GLY H H 1 8.225652558 0.0006070806076 . 1 . . . . . 11 GLY H . 53520 1 49 . 1 . 1 11 11 GLY C C 13 174.60228 0.00714941846 . 1 . . . . . 11 GLY C . 53520 1 50 . 1 . 1 11 11 GLY CA C 13 45.11522547 0.03385414699 . 1 . . . . . 11 GLY CA . 53520 1 51 . 1 . 1 11 11 GLY N N 15 108.7228394 0 . 1 . . . . . 11 GLY N . 53520 1 52 . 1 . 1 12 12 GLY H H 1 8.201729428 0.0007443966314 . 1 . . . . . 12 GLY H . 53520 1 53 . 1 . 1 12 12 GLY C C 13 173.961484 0.008220598703 . 1 . . . . . 12 GLY C . 53520 1 54 . 1 . 1 12 12 GLY CA C 13 44.88847325 0.01100795027 . 1 . . . . . 12 GLY CA . 53520 1 55 . 1 . 1 12 12 GLY N N 15 108.7185018 0.001432748317 . 1 . . . . . 12 GLY N . 53520 1 56 . 1 . 1 13 13 ARG H H 1 8.085684471 0.0008624110676 . 1 . . . . . 13 ARG H . 53520 1 57 . 1 . 1 13 13 ARG C C 13 176.1057587 . . 1 . . . . . 13 ARG C . 53520 1 58 . 1 . 1 13 13 ARG CA C 13 55.84586163 . . 1 . . . . . 13 ARG CA . 53520 1 59 . 1 . 1 13 13 ARG CB C 13 30.58886375 . . 1 . . . . . 13 ARG CB . 53520 1 60 . 1 . 1 13 13 ARG N N 15 120.7373857 0.01253940763 . 1 . . . . . 13 ARG N . 53520 1 61 . 1 . 1 14 14 ALA C C 13 177.5819356 0.009257983017 . 1 . . . . . 14 ALA C . 53520 1 62 . 1 . 1 14 14 ALA CA C 13 52.38980936 0.01029447128 . 1 . . . . . 14 ALA CA . 53520 1 63 . 1 . 1 14 14 ALA CB C 13 18.81274443 0.004723376215 . 1 . . . . . 14 ALA CB . 53520 1 64 . 1 . 1 15 15 ARG H H 1 8.130426249 0.0008049539286 . 1 . . . . . 15 ARG H . 53520 1 65 . 1 . 1 15 15 ARG C C 13 175.9800055 0.03415719137 . 1 . . . . . 15 ARG C . 53520 1 66 . 1 . 1 15 15 ARG CA C 13 55.84016043 0.0191681546 . 1 . . . . . 15 ARG CA . 53520 1 67 . 1 . 1 15 15 ARG CB C 13 30.60607226 0.008474823285 . 1 . . . . . 15 ARG CB . 53520 1 68 . 1 . 1 15 15 ARG N N 15 120.7439675 0.01099138342 . 1 . . . . . 15 ARG N . 53520 1 69 . 1 . 1 16 16 ALA H H 1 8.218667879 0.0007053572664 . 1 . . . . . 16 ALA H . 53520 1 70 . 1 . 1 16 16 ALA C C 13 177.6616219 0.01717162797 . 1 . . . . . 16 ALA C . 53520 1 71 . 1 . 1 16 16 ALA CA C 13 52.18962217 0.05312156985 . 1 . . . . . 16 ALA CA . 53520 1 72 . 1 . 1 16 16 ALA CB C 13 18.9059829 0.03046524058 . 1 . . . . . 16 ALA CB . 53520 1 73 . 1 . 1 16 16 ALA N N 15 125.5161943 0.002882803661 . 1 . . . . . 16 ALA N . 53520 1 74 . 1 . 1 17 17 LEU H H 1 8.150751637 0.0008766229032 . 1 . . . . . 17 LEU H . 53520 1 75 . 1 . 1 17 17 LEU C C 13 177.2602441 0.004428587107 . 1 . . . . . 17 LEU C . 53520 1 76 . 1 . 1 17 17 LEU CA C 13 55.36134342 0.04590542891 . 1 . . . . . 17 LEU CA . 53520 1 77 . 1 . 1 17 17 LEU CB C 13 42.03095357 0.01841797294 . 1 . . . . . 17 LEU CB . 53520 1 78 . 1 . 1 17 17 LEU N N 15 121.6374252 0.001874081412 . 1 . . . . . 17 LEU N . 53520 1 79 . 1 . 1 18 18 ASN H H 1 8.252199491 0.0006365022476 . 1 . . . . . 18 ASN H . 53520 1 80 . 1 . 1 18 18 ASN C C 13 175.1509568 0.01282517063 . 1 . . . . . 18 ASN C . 53520 1 81 . 1 . 1 18 18 ASN CA C 13 53.12390712 0.008351614471 . 1 . . . . . 18 ASN CA . 53520 1 82 . 1 . 1 18 18 ASN CB C 13 38.35577826 0.007233227114 . 1 . . . . . 18 ASN CB . 53520 1 83 . 1 . 1 18 18 ASN N N 15 118.5434104 0.0052245007 . 1 . . . . . 18 ASN N . 53520 1 84 . 1 . 1 19 19 GLU H H 1 8.136838614 0.000868198064 . 1 . . . . . 19 GLU H . 53520 1 85 . 1 . 1 19 19 GLU C C 13 176.4574268 0.01132167381 . 1 . . . . . 19 GLU C . 53520 1 86 . 1 . 1 19 19 GLU CA C 13 56.55674318 0.02722984382 . 1 . . . . . 19 GLU CA . 53520 1 87 . 1 . 1 19 19 GLU CB C 13 30.107297 0.01169394469 . 1 . . . . . 19 GLU CB . 53520 1 88 . 1 . 1 19 19 GLU N N 15 121.2698159 0.01097731717 . 1 . . . . . 19 GLU N . 53520 1 89 . 1 . 1 20 20 SER H H 1 8.183600614 0.000689909476 . 1 . . . . . 20 SER H . 53520 1 90 . 1 . 1 20 20 SER C C 13 174.3511697 0.005664261555 . 1 . . . . . 20 SER C . 53520 1 91 . 1 . 1 20 20 SER CA C 13 58.48502699 0.02569042097 . 1 . . . . . 20 SER CA . 53520 1 92 . 1 . 1 20 20 SER CB C 13 63.374881 0.005321943528 . 1 . . . . . 20 SER CB . 53520 1 93 . 1 . 1 20 20 SER N N 15 116.9635305 0.01274956804 . 1 . . . . . 20 SER N . 53520 1 94 . 1 . 1 21 21 LYS H H 1 8.118453333 0.0007434646734 . 1 . . . . . 21 LYS H . 53520 1 95 . 1 . 1 21 21 LYS C C 13 176.1966508 0.003310941874 . 1 . . . . . 21 LYS C . 53520 1 96 . 1 . 1 21 21 LYS CA C 13 56.00938193 0.03903062932 . 1 . . . . . 21 LYS CA . 53520 1 97 . 1 . 1 21 21 LYS CB C 13 32.57749423 0.0400500168 . 1 . . . . . 21 LYS CB . 53520 1 98 . 1 . 1 21 21 LYS N N 15 122.9731165 0.003518446427 . 1 . . . . . 21 LYS N . 53520 1 99 . 1 . 1 22 22 ARG H H 1 8.114908017 0.0006240911098 . 1 . . . . . 22 ARG H . 53520 1 100 . 1 . 1 22 22 ARG C C 13 176.0937093 0.006488153862 . 1 . . . . . 22 ARG C . 53520 1 101 . 1 . 1 22 22 ARG CA C 13 55.8656215 0.08731094122 . 1 . . . . . 22 ARG CA . 53520 1 102 . 1 . 1 22 22 ARG CB C 13 30.55772934 0.01700990312 . 1 . . . . . 22 ARG CB . 53520 1 103 . 1 . 1 22 22 ARG N N 15 122.6079112 0.003034247889 . 1 . . . . . 22 ARG N . 53520 1 104 . 1 . 1 23 23 VAL H H 1 8.101590753 0.0008973870325 . 1 . . . . . 23 VAL H . 53520 1 105 . 1 . 1 23 23 VAL C C 13 175.6045019 0.004725997713 . 1 . . . . . 23 VAL C . 53520 1 106 . 1 . 1 23 23 VAL CA C 13 62.01442099 0.002242212746 . 1 . . . . . 23 VAL CA . 53520 1 107 . 1 . 1 23 23 VAL CB C 13 32.61642071 0.004717299613 . 1 . . . . . 23 VAL CB . 53520 1 108 . 1 . 1 23 23 VAL N N 15 121.8137362 0.01464499499 . 1 . . . . . 23 VAL N . 53520 1 109 . 1 . 1 24 24 ASN H H 1 8.43481107 0.0009383077906 . 1 . . . . . 24 ASN H . 53520 1 110 . 1 . 1 24 24 ASN C C 13 174.6891864 0.007527495341 . 1 . . . . . 24 ASN C . 53520 1 111 . 1 . 1 24 24 ASN CA C 13 52.79537654 0.01468665436 . 1 . . . . . 24 ASN CA . 53520 1 112 . 1 . 1 24 24 ASN CB C 13 38.60697944 0.02069729384 . 1 . . . . . 24 ASN CB . 53520 1 113 . 1 . 1 24 24 ASN N N 15 122.6216792 0.001096756976 . 1 . . . . . 24 ASN N . 53520 1 114 . 1 . 1 25 25 ASN H H 1 8.356796184 0.0009005424403 . 1 . . . . . 25 ASN H . 53520 1 115 . 1 . 1 25 25 ASN C C 13 175.4485599 0.004404919568 . 1 . . . . . 25 ASN C . 53520 1 116 . 1 . 1 25 25 ASN CA C 13 53.04968038 0.0363471486 . 1 . . . . . 25 ASN CA . 53520 1 117 . 1 . 1 25 25 ASN CB C 13 38.5748588 0.0054542512 . 1 . . . . . 25 ASN CB . 53520 1 118 . 1 . 1 25 25 ASN N N 15 119.9167793 0.001656219033 . 1 . . . . . 25 ASN N . 53520 1 119 . 1 . 1 26 26 GLY H H 1 8.229265871 0.0008051775504 . 1 . . . . . 26 GLY H . 53520 1 120 . 1 . 1 26 26 GLY C C 13 173.7077687 0.009265396306 . 1 . . . . . 26 GLY C . 53520 1 121 . 1 . 1 26 26 GLY CA C 13 45.16456428 0.009608876337 . 1 . . . . . 26 GLY CA . 53520 1 122 . 1 . 1 26 26 GLY N N 15 108.6465645 0.02759269695 . 1 . . . . . 26 GLY N . 53520 1 123 . 1 . 1 27 27 ASN H H 1 8.147086106 0.0004366944133 . 1 . . . . . 27 ASN H . 53520 1 124 . 1 . 1 27 27 ASN C C 13 175.2146517 0.007158728417 . 1 . . . . . 27 ASN C . 53520 1 125 . 1 . 1 27 27 ASN CA C 13 52.93349849 0.01962849854 . 1 . . . . . 27 ASN CA . 53520 1 126 . 1 . 1 27 27 ASN CB C 13 38.67461959 0.008350981041 . 1 . . . . . 27 ASN CB . 53520 1 127 . 1 . 1 27 27 ASN N N 15 118.6089921 0.003658725496 . 1 . . . . . 27 ASN N . 53520 1 128 . 1 . 1 28 28 THR H H 1 7.996276284 0.000559315117 . 1 . . . . . 28 THR H . 53520 1 129 . 1 . 1 28 28 THR C C 13 173.7641512 0.005487228206 . 1 . . . . . 28 THR C . 53520 1 130 . 1 . 1 28 28 THR CA C 13 61.48111299 0.01192831309 . 1 . . . . . 28 THR CA . 53520 1 131 . 1 . 1 28 28 THR CB C 13 69.63467026 0.01449253383 . 1 . . . . . 28 THR CB . 53520 1 132 . 1 . 1 28 28 THR N N 15 114.7594659 0.005565155994 . 1 . . . . . 28 THR N . 53520 1 133 . 1 . 1 29 29 ALA H H 1 8.273279464 0.0007933655056 . 1 . . . . . 29 ALA H . 53520 1 134 . 1 . 1 29 29 ALA C C 13 175.3775937 . . 1 . . . . . 29 ALA C . 53520 1 135 . 1 . 1 29 29 ALA CA C 13 50.37664049 . . 1 . . . . . 29 ALA CA . 53520 1 136 . 1 . 1 29 29 ALA CB C 13 17.84801004 . . 1 . . . . . 29 ALA CB . 53520 1 137 . 1 . 1 29 29 ALA N N 15 128.2694238 0.005805519327 . 1 . . . . . 29 ALA N . 53520 1 138 . 1 . 1 30 30 PRO C C 13 177.0394363 0.009864759924 . 1 . . . . . 30 PRO C . 53520 1 139 . 1 . 1 30 30 PRO CA C 13 62.96061533 0.001295899705 . 1 . . . . . 30 PRO CA . 53520 1 140 . 1 . 1 30 30 PRO CB C 13 31.80986792 0.0156376621 . 1 . . . . . 30 PRO CB . 53520 1 141 . 1 . 1 31 31 GLU H H 1 8.49383321 0.0009218339591 . 1 . . . . . 31 GLU H . 53520 1 142 . 1 . 1 31 31 GLU C C 13 176.2204273 0.01341652619 . 1 . . . . . 31 GLU C . 53520 1 143 . 1 . 1 31 31 GLU CA C 13 56.59805431 0.01402083212 . 1 . . . . . 31 GLU CA . 53520 1 144 . 1 . 1 31 31 GLU CB C 13 29.86943693 0.008202374423 . 1 . . . . . 31 GLU CB . 53520 1 145 . 1 . 1 31 31 GLU N N 15 120.8879217 0.005987967401 . 1 . . . . . 31 GLU N . 53520 1 146 . 1 . 1 32 32 ASP H H 1 8.212043635 0.0006749517438 . 1 . . . . . 32 ASP H . 53520 1 147 . 1 . 1 32 32 ASP C C 13 176.0503745 0.01388024818 . 1 . . . . . 32 ASP C . 53520 1 148 . 1 . 1 32 32 ASP CA C 13 54.11861716 0.01780681159 . 1 . . . . . 32 ASP CA . 53520 1 149 . 1 . 1 32 32 ASP CB C 13 40.9305321 0.01477218287 . 1 . . . . . 32 ASP CB . 53520 1 150 . 1 . 1 32 32 ASP N N 15 121.6511359 0.003309250977 . 1 . . . . . 32 ASP N . 53520 1 151 . 1 . 1 33 33 SER H H 1 8.09087195 0.0004931124647 . 1 . . . . . 33 SER H . 53520 1 152 . 1 . 1 33 33 SER C C 13 174.1660716 0.003314565298 . 1 . . . . . 33 SER C . 53520 1 153 . 1 . 1 33 33 SER CA C 13 57.94736087 0.009558474719 . 1 . . . . . 33 SER CA . 53520 1 154 . 1 . 1 33 33 SER CB C 13 63.51011023 0.01116991551 . 1 . . . . . 33 SER CB . 53520 1 155 . 1 . 1 33 33 SER N N 15 116.6460753 0.005917956333 . 1 . . . . . 33 SER N . 53520 1 156 . 1 . 1 34 34 SER H H 1 8.125643249 0.000780014867 . 1 . . . . . 34 SER H . 53520 1 157 . 1 . 1 34 34 SER C C 13 172.9018909 . . 1 . . . . . 34 SER C . 53520 1 158 . 1 . 1 34 34 SER CA C 13 56.62940762 . . 1 . . . . . 34 SER CA . 53520 1 159 . 1 . 1 34 34 SER CB C 13 63.01348414 . . 1 . . . . . 34 SER CB . 53520 1 160 . 1 . 1 34 34 SER N N 15 118.7574699 0.005663954864 . 1 . . . . . 34 SER N . 53520 1 161 . 1 . 1 35 35 PRO C C 13 176.9134457 0.003482384044 . 1 . . . . . 35 PRO C . 53520 1 162 . 1 . 1 35 35 PRO CA C 13 63.53177075 0.01669096136 . 1 . . . . . 35 PRO CA . 53520 1 163 . 1 . 1 35 35 PRO CB C 13 31.66407942 0.02953020969 . 1 . . . . . 35 PRO CB . 53520 1 164 . 1 . 1 36 36 ALA H H 1 8.047934805 0.000510026159 . 1 . . . . . 36 ALA H . 53520 1 165 . 1 . 1 36 36 ALA C C 13 177.9963087 0.004963466122 . 1 . . . . . 36 ALA C . 53520 1 166 . 1 . 1 36 36 ALA CA C 13 52.62723582 0.01331083653 . 1 . . . . . 36 ALA CA . 53520 1 167 . 1 . 1 36 36 ALA CB C 13 18.65150289 0.008615186865 . 1 . . . . . 36 ALA CB . 53520 1 168 . 1 . 1 36 36 ALA N N 15 122.6676332 0.005687783021 . 1 . . . . . 36 ALA N . 53520 1 169 . 1 . 1 37 37 LYS H H 1 7.954168244 0.0005990756724 . 1 . . . . . 37 LYS H . 53520 1 170 . 1 . 1 37 37 LYS C C 13 176.6976424 0.01094342105 . 1 . . . . . 37 LYS C . 53520 1 171 . 1 . 1 37 37 LYS CA C 13 56.18922739 0.0585649626 . 1 . . . . . 37 LYS CA . 53520 1 172 . 1 . 1 37 37 LYS CB C 13 32.59386139 0.006383127254 . 1 . . . . . 37 LYS CB . 53520 1 173 . 1 . 1 37 37 LYS N N 15 119.7678132 0.003563184545 . 1 . . . . . 37 LYS N . 53520 1 174 . 1 . 1 38 38 LYS H H 1 8.068457711 0.0006967979478 . 1 . . . . . 38 LYS H . 53520 1 175 . 1 . 1 38 38 LYS C C 13 176.6732489 0.007110976856 . 1 . . . . . 38 LYS C . 53520 1 176 . 1 . 1 38 38 LYS CA C 13 56.21382837 0.04975785005 . 1 . . . . . 38 LYS CA . 53520 1 177 . 1 . 1 38 38 LYS CB C 13 32.66972201 0.06356783943 . 1 . . . . . 38 LYS CB . 53520 1 178 . 1 . 1 38 38 LYS N N 15 121.9113157 0.005223649192 . 1 . . . . . 38 LYS N . 53520 1 179 . 1 . 1 39 39 THR H H 1 7.954472245 0.0005629710478 . 1 . . . . . 39 THR H . 53520 1 180 . 1 . 1 39 39 THR C C 13 174.2172359 0.004338005651 . 1 . . . . . 39 THR C . 53520 1 181 . 1 . 1 39 39 THR CA C 13 61.78741577 0.007619019875 . 1 . . . . . 39 THR CA . 53520 1 182 . 1 . 1 39 39 THR CB C 13 69.64140224 0.0180446763 . 1 . . . . . 39 THR CB . 53520 1 183 . 1 . 1 39 39 THR N N 15 115.529677 0.005970013561 . 1 . . . . . 39 THR N . 53520 1 184 . 1 . 1 40 40 ARG H H 1 8.204912638 0.0008156707457 . 1 . . . . . 40 ARG H . 53520 1 185 . 1 . 1 40 40 ARG C C 13 176.0152939 0.007563718884 . 1 . . . . . 40 ARG C . 53520 1 186 . 1 . 1 40 40 ARG CA C 13 55.87680827 0.009996701138 . 1 . . . . . 40 ARG CA . 53520 1 187 . 1 . 1 40 40 ARG CB C 13 30.58045896 0.02318010879 . 1 . . . . . 40 ARG CB . 53520 1 188 . 1 . 1 40 40 ARG N N 15 123.8433195 0.006621912865 . 1 . . . . . 40 ARG N . 53520 1 189 . 1 . 1 41 41 ARG H H 1 8.289821815 0.0002437666162 . 1 . . . . . 41 ARG H . 53520 1 190 . 1 . 1 41 41 ARG C C 13 176.011581 0.01625064718 . 1 . . . . . 41 ARG C . 53520 1 191 . 1 . 1 41 41 ARG CA C 13 55.89335251 0.01510339865 . 1 . . . . . 41 ARG CA . 53520 1 192 . 1 . 1 41 41 ARG CB C 13 30.5740448 0.01541295662 . 1 . . . . . 41 ARG CB . 53520 1 193 . 1 . 1 41 41 ARG N N 15 123.0862579 0 . 1 . . . . . 41 ARG N . 53520 1 194 . 1 . 1 42 42 CYS H H 1 8.316414356 0.001630699401 . 1 . . . . . 42 CYS H . 53520 1 195 . 1 . 1 42 42 CYS C C 13 174.2987614 0.004849284141 . 1 . . . . . 42 CYS C . 53520 1 196 . 1 . 1 42 42 CYS CA C 13 58.31695008 0.01489655952 . 1 . . . . . 42 CYS CA . 53520 1 197 . 1 . 1 42 42 CYS CB C 13 27.78511255 0.01326594363 . 1 . . . . . 42 CYS CB . 53520 1 198 . 1 . 1 42 42 CYS N N 15 121.128786 0.012284243 . 1 . . . . . 42 CYS N . 53520 1 199 . 1 . 1 43 43 GLN H H 1 8.392325155 0.0004156559552 . 1 . . . . . 43 GLN H . 53520 1 200 . 1 . 1 43 43 GLN C C 13 175.6010352 0.007006180682 . 1 . . . . . 43 GLN C . 53520 1 201 . 1 . 1 43 43 GLN CA C 13 55.79658454 0.01523279882 . 1 . . . . . 43 GLN CA . 53520 1 202 . 1 . 1 43 43 GLN CB C 13 29.32820786 0.02183005172 . 1 . . . . . 43 GLN CB . 53520 1 203 . 1 . 1 43 43 GLN N N 15 123.4789705 0.002995805715 . 1 . . . . . 43 GLN N . 53520 1 204 . 1 . 1 44 44 ARG H H 1 8.287151291 0.00141519811 . 1 . . . . . 44 ARG H . 53520 1 205 . 1 . 1 44 44 ARG C C 13 175.9406281 0.02273775641 . 1 . . . . . 44 ARG C . 53520 1 206 . 1 . 1 44 44 ARG CA C 13 56.11027145 0.01038319253 . 1 . . . . . 44 ARG CA . 53520 1 207 . 1 . 1 44 44 ARG CB C 13 30.62565313 0.02383474982 . 1 . . . . . 44 ARG CB . 53520 1 208 . 1 . 1 44 44 ARG N N 15 122.9736712 0.02011430382 . 1 . . . . . 44 ARG N . 53520 1 209 . 1 . 1 45 45 GLN H H 1 8.386454133 0.00128503518 . 1 . . . . . 45 GLN H . 53520 1 210 . 1 . 1 45 45 GLN C C 13 175.6620498 0.01380689731 . 1 . . . . . 45 GLN C . 53520 1 211 . 1 . 1 45 45 GLN CA C 13 55.46655909 0.01759423002 . 1 . . . . . 45 GLN CA . 53520 1 212 . 1 . 1 45 45 GLN CB C 13 29.3195769 0.004502856906 . 1 . . . . . 45 GLN CB . 53520 1 213 . 1 . 1 45 45 GLN N N 15 122.5990238 0.002980687069 . 1 . . . . . 45 GLN N . 53520 1 214 . 1 . 1 46 46 GLU H H 1 8.433799372 0.000224093553 . 1 . . . . . 46 GLU H . 53520 1 215 . 1 . 1 46 46 GLU C C 13 176.2815987 0.00538766672 . 1 . . . . . 46 GLU C . 53520 1 216 . 1 . 1 46 46 GLU CA C 13 56.07160839 0.03611915091 . 1 . . . . . 46 GLU CA . 53520 1 217 . 1 . 1 46 46 GLU CB C 13 30.24714252 0.01754936102 . 1 . . . . . 46 GLU CB . 53520 1 218 . 1 . 1 46 46 GLU N N 15 123.3443059 0.001711920043 . 1 . . . . . 46 GLU N . 53520 1 219 . 1 . 1 47 47 SER H H 1 8.323713353 0.0009415255872 . 1 . . . . . 47 SER H . 53520 1 220 . 1 . 1 47 47 SER C C 13 174.2145264 0.00542918069 . 1 . . . . . 47 SER C . 53520 1 221 . 1 . 1 47 47 SER CA C 13 58.12025941 0.02343282883 . 1 . . . . . 47 SER CA . 53520 1 222 . 1 . 1 47 47 SER CB C 13 63.49385041 0.002188557578 . 1 . . . . . 47 SER CB . 53520 1 223 . 1 . 1 47 47 SER N N 15 117.8500289 0.005527373261 . 1 . . . . . 47 SER N . 53520 1 224 . 1 . 1 48 48 LYS H H 1 8.241052211 0.0006469960395 . 1 . . . . . 48 LYS H . 53520 1 225 . 1 . 1 48 48 LYS C C 13 176.083789 0.004958042251 . 1 . . . . . 48 LYS C . 53520 1 226 . 1 . 1 48 48 LYS CA C 13 55.96737075 0.021296294 . 1 . . . . . 48 LYS CA . 53520 1 227 . 1 . 1 48 48 LYS CB C 13 32.79291578 0.01920609479 . 1 . . . . . 48 LYS CB . 53520 1 228 . 1 . 1 48 48 LYS N N 15 123.6413395 0.002697507884 . 1 . . . . . 48 LYS N . 53520 1 229 . 1 . 1 49 49 LYS H H 1 8.195285459 0.0004190353544 . 1 . . . . . 49 LYS H . 53520 1 230 . 1 . 1 49 49 LYS C C 13 176.14617 0.008610499102 . 1 . . . . . 49 LYS C . 53520 1 231 . 1 . 1 49 49 LYS CA C 13 55.72609472 0.04120277153 . 1 . . . . . 49 LYS CA . 53520 1 232 . 1 . 1 49 49 LYS CB C 13 32.6965796 0.02457028733 . 1 . . . . . 49 LYS CB . 53520 1 233 . 1 . 1 49 49 LYS N N 15 123.1817804 0.0021080034 . 1 . . . . . 49 LYS N . 53520 1 234 . 1 . 1 50 50 MET H H 1 8.306316796 0.0006222195758 . 1 . . . . . 50 MET H . 53520 1 235 . 1 . 1 50 50 MET C C 13 174.057934 . . 1 . . . . . 50 MET C . 53520 1 236 . 1 . 1 50 50 MET CA C 13 52.78399237 . . 1 . . . . . 50 MET CA . 53520 1 237 . 1 . 1 50 50 MET CB C 13 31.87162209 . . 1 . . . . . 50 MET CB . 53520 1 238 . 1 . 1 50 50 MET N N 15 123.9058354 0.006268943137 . 1 . . . . . 50 MET N . 53520 1 239 . 1 . 1 51 51 PRO C C 13 176.5128021 0.003082275391 . 1 . . . . . 51 PRO C . 53520 1 240 . 1 . 1 51 51 PRO CA C 13 62.60900497 0.0003662109375 . 1 . . . . . 51 PRO CA . 53520 1 241 . 1 . 1 51 51 PRO CB C 13 31.88616244 . . 1 . . . . . 51 PRO CB . 53520 1 242 . 1 . 1 52 52 VAL H H 1 8.13900876 0.0004988151439 . 1 . . . . . 52 VAL H . 53520 1 243 . 1 . 1 52 52 VAL C C 13 175.9013377 0.004643330854 . 1 . . . . . 52 VAL C . 53520 1 244 . 1 . 1 52 52 VAL CA C 13 61.91594857 0.05870613448 . 1 . . . . . 52 VAL CA . 53520 1 245 . 1 . 1 52 52 VAL CB C 13 32.64261157 0.02582038626 . 1 . . . . . 52 VAL CB . 53520 1 246 . 1 . 1 52 52 VAL N N 15 120.9824864 0.001183557855 . 1 . . . . . 52 VAL N . 53520 1 247 . 1 . 1 53 53 ALA H H 1 8.358954722 0.0003824381903 . 1 . . . . . 53 ALA H . 53520 1 248 . 1 . 1 53 53 ALA C C 13 177.9606111 0.005322468919 . 1 . . . . . 53 ALA C . 53520 1 249 . 1 . 1 53 53 ALA CA C 13 52.29633548 0.02320872219 . 1 . . . . . 53 ALA CA . 53520 1 250 . 1 . 1 53 53 ALA CB C 13 18.96222501 0.009165831047 . 1 . . . . . 53 ALA CB . 53520 1 251 . 1 . 1 53 53 ALA N N 15 128.6818005 0.004944860096 . 1 . . . . . 53 ALA N . 53520 1 252 . 1 . 1 54 54 GLY H H 1 8.292740791 0.0006800653636 . 1 . . . . . 54 GLY H . 53520 1 253 . 1 . 1 54 54 GLY C C 13 174.5273155 0.005743918576 . 1 . . . . . 54 GLY C . 53520 1 254 . 1 . 1 54 54 GLY CA C 13 44.89813581 0.08257220369 . 1 . . . . . 54 GLY CA . 53520 1 255 . 1 . 1 54 54 GLY N N 15 108.8046108 0.005933827964 . 1 . . . . . 54 GLY N . 53520 1 256 . 1 . 1 55 55 GLY H H 1 8.12002208 0.0009841606767 . 1 . . . . . 55 GLY H . 53520 1 257 . 1 . 1 55 55 GLY C C 13 173.9477258 0.005380545977 . 1 . . . . . 55 GLY C . 53520 1 258 . 1 . 1 55 55 GLY CA C 13 44.89125824 0.005981445312 . 1 . . . . . 55 GLY CA . 53520 1 259 . 1 . 1 55 55 GLY N N 15 108.4718492 0.003510685396 . 1 . . . . . 55 GLY N . 53520 1 260 . 1 . 1 56 56 LYS H H 1 8.088352399 0.0001313388314 . 1 . . . . . 56 LYS H . 53520 1 261 . 1 . 1 56 56 LYS C C 13 176.2461365 0.02401801848 . 1 . . . . . 56 LYS C . 53520 1 262 . 1 . 1 56 56 LYS CA C 13 55.88571403 0.03917545679 . 1 . . . . . 56 LYS CA . 53520 1 263 . 1 . 1 56 56 LYS CB C 13 32.88929437 0.01540629921 . 1 . . . . . 56 LYS CB . 53520 1 264 . 1 . 1 56 56 LYS N N 15 120.785241 0.001067188406 . 1 . . . . . 56 LYS N . 53520 1 265 . 1 . 1 57 57 ALA H H 1 8.234575006 0.0006402466039 . 1 . . . . . 57 ALA H . 53520 1 266 . 1 . 1 57 57 ALA C C 13 177.3060569 0.006029872975 . 1 . . . . . 57 ALA C . 53520 1 267 . 1 . 1 57 57 ALA CA C 13 52.27079726 0.017731604 . 1 . . . . . 57 ALA CA . 53520 1 268 . 1 . 1 57 57 ALA CB C 13 18.91827459 0.01087310648 . 1 . . . . . 57 ALA CB . 53520 1 269 . 1 . 1 57 57 ALA N N 15 125.032203 0.004376610626 . 1 . . . . . 57 ALA N . 53520 1 270 . 1 . 1 58 58 ASN H H 1 8.229648044 0.0007212032758 . 1 . . . . . 58 ASN H . 53520 1 271 . 1 . 1 58 58 ASN C C 13 175.2110051 0.004380591456 . 1 . . . . . 58 ASN C . 53520 1 272 . 1 . 1 58 58 ASN CA C 13 53.0643531 0.01367992142 . 1 . . . . . 58 ASN CA . 53520 1 273 . 1 . 1 58 58 ASN CB C 13 38.65720964 0.01538586163 . 1 . . . . . 58 ASN CB . 53520 1 274 . 1 . 1 58 58 ASN N N 15 118.2397137 0.003562399317 . 1 . . . . . 58 ASN N . 53520 1 275 . 1 . 1 59 59 LYS H H 1 8.174677235 0.000745804994 . 1 . . . . . 59 LYS H . 53520 1 276 . 1 . 1 59 59 LYS C C 13 176.0660698 0.003464505452 . 1 . . . . . 59 LYS C . 53520 1 277 . 1 . 1 59 59 LYS CA C 13 56.22638395 0.02944865098 . 1 . . . . . 59 LYS CA . 53520 1 278 . 1 . 1 59 59 LYS CB C 13 32.55025892 0.02058364402 . 1 . . . . . 59 LYS CB . 53520 1 279 . 1 . 1 59 59 LYS N N 15 121.7259305 0.002114546515 . 1 . . . . . 59 LYS N . 53520 1 280 . 1 . 1 60 60 ASP H H 1 8.172465907 0.0006486885629 . 1 . . . . . 60 ASP H . 53520 1 281 . 1 . 1 60 60 ASP C C 13 175.9646884 0.01613376162 . 1 . . . . . 60 ASP C . 53520 1 282 . 1 . 1 60 60 ASP CA C 13 54.31235987 0.01746998085 . 1 . . . . . 60 ASP CA . 53520 1 283 . 1 . 1 60 60 ASP CB C 13 40.8822853 0.01195005331 . 1 . . . . . 60 ASP CB . 53520 1 284 . 1 . 1 60 60 ASP N N 15 121.0792161 0.02108060139 . 1 . . . . . 60 ASP N . 53520 1 285 . 1 . 1 61 61 ARG H H 1 8.10467333 0.0006147719455 . 1 . . . . . 61 ARG H . 53520 1 286 . 1 . 1 61 61 ARG C C 13 176.427464 0.005156033643 . 1 . . . . . 61 ARG C . 53520 1 287 . 1 . 1 61 61 ARG CA C 13 55.78646906 0.04203856052 . 1 . . . . . 61 ARG CA . 53520 1 288 . 1 . 1 61 61 ARG CB C 13 30.3409868 0.0135779041 . 1 . . . . . 61 ARG CB . 53520 1 289 . 1 . 1 61 61 ARG N N 15 121.1249312 0.008117656847 . 1 . . . . . 61 ARG N . 53520 1 290 . 1 . 1 62 62 THR H H 1 8.139498332 0.0006042615175 . 1 . . . . . 62 THR H . 53520 1 291 . 1 . 1 62 62 THR C C 13 174.6204535 0.01343823978 . 1 . . . . . 62 THR C . 53520 1 292 . 1 . 1 62 62 THR CA C 13 62.25695452 0.01030897942 . 1 . . . . . 62 THR CA . 53520 1 293 . 1 . 1 62 62 THR CB C 13 69.43181706 0.01918645549 . 1 . . . . . 62 THR CB . 53520 1 294 . 1 . 1 62 62 THR N N 15 116.0210565 0.004566533611 . 1 . . . . . 62 THR N . 53520 1 295 . 1 . 1 63 63 GLU H H 1 8.381841792 0.0007547606419 . 1 . . . . . 63 GLU H . 53520 1 296 . 1 . 1 63 63 GLU C C 13 175.8481242 0.003498876537 . 1 . . . . . 63 GLU C . 53520 1 297 . 1 . 1 63 63 GLU CA C 13 56.36612066 0.0008775589077 . 1 . . . . . 63 GLU CA . 53520 1 298 . 1 . 1 63 63 GLU CB C 13 29.94940371 0.02395226703 . 1 . . . . . 63 GLU CB . 53520 1 299 . 1 . 1 63 63 GLU N N 15 122.6851271 0.004502797498 . 1 . . . . . 63 GLU N . 53520 1 300 . 1 . 1 64 64 ASP H H 1 8.141042475 0.001079850472 . 1 . . . . . 64 ASP H . 53520 1 301 . 1 . 1 64 64 ASP C C 13 176.0270737 0.001486140402 . 1 . . . . . 64 ASP C . 53520 1 302 . 1 . 1 64 64 ASP CA C 13 54.16378172 0.008531165945 . 1 . . . . . 64 ASP CA . 53520 1 303 . 1 . 1 64 64 ASP CB C 13 40.88249314 . . 1 . . . . . 64 ASP CB . 53520 1 304 . 1 . 1 64 64 ASP N N 15 121.6978654 0.004600771024 . 1 . . . . . 64 ASP N . 53520 1 305 . 1 . 1 65 65 LYS H H 1 8.116378834 0.0005812231892 . 1 . . . . . 65 LYS H . 53520 1 306 . 1 . 1 65 65 LYS C C 13 176.4634755 0.003584772324 . 1 . . . . . 65 LYS C . 53520 1 307 . 1 . 1 65 65 LYS CA C 13 56.08723068 0.05685576147 . 1 . . . . . 65 LYS CA . 53520 1 308 . 1 . 1 65 65 LYS CB C 13 32.57617569 0.008723386117 . 1 . . . . . 65 LYS CB . 53520 1 309 . 1 . 1 65 65 LYS N N 15 121.8067695 0.03665067466 . 1 . . . . . 65 LYS N . 53520 1 310 . 1 . 1 66 66 GLN H H 1 8.293340874 0.0007991276149 . 1 . . . . . 66 GLN H . 53520 1 311 . 1 . 1 66 66 GLN C C 13 175.6006868 0.004162539642 . 1 . . . . . 66 GLN C . 53520 1 312 . 1 . 1 66 66 GLN CA C 13 55.54529826 0.07411731235 . 1 . . . . . 66 GLN CA . 53520 1 313 . 1 . 1 66 66 GLN CB C 13 29.0026909 0.01651452312 . 1 . . . . . 66 GLN CB . 53520 1 314 . 1 . 1 66 66 GLN N N 15 121.0511683 0.0003537090488 . 1 . . . . . 66 GLN N . 53520 1 315 . 1 . 1 67 67 ASP H H 1 8.166673047 0.001378165774 . 1 . . . . . 67 ASP H . 53520 1 316 . 1 . 1 67 67 ASP C C 13 176.48163 0.005693027348 . 1 . . . . . 67 ASP C . 53520 1 317 . 1 . 1 67 67 ASP CA C 13 54.27132512 0.04647038498 . 1 . . . . . 67 ASP CA . 53520 1 318 . 1 . 1 67 67 ASP CB C 13 40.86787773 0.01703538631 . 1 . . . . . 67 ASP CB . 53520 1 319 . 1 . 1 67 67 ASP N N 15 121.1617416 0.005692904654 . 1 . . . . . 67 ASP N . 53520 1 320 . 1 . 1 68 68 GLY H H 1 8.147687523 0.0005556470946 . 1 . . . . . 68 GLY H . 53520 1 321 . 1 . 1 68 68 GLY C C 13 173.8369524 0.01304463061 . 1 . . . . . 68 GLY C . 53520 1 322 . 1 . 1 68 68 GLY CA C 13 45.01811992 0.006237905044 . 1 . . . . . 68 GLY CA . 53520 1 323 . 1 . 1 68 68 GLY N N 15 108.7970888 0.007337750164 . 1 . . . . . 68 GLY N . 53520 1 324 . 1 . 1 69 69 MET H H 1 7.941080827 0.0005915655446 . 1 . . . . . 69 MET H . 53520 1 325 . 1 . 1 69 69 MET C C 13 174.157729 . . 1 . . . . . 69 MET C . 53520 1 326 . 1 . 1 69 69 MET CA C 13 53.30190682 . . 1 . . . . . 69 MET CA . 53520 1 327 . 1 . 1 69 69 MET CB C 13 31.88200952 . . 1 . . . . . 69 MET CB . 53520 1 328 . 1 . 1 69 69 MET N N 15 120.6392309 0.005155466857 . 1 . . . . . 69 MET N . 53520 1 329 . 1 . 1 70 70 PRO C C 13 177.4597588 0.007324796644 . 1 . . . . . 70 PRO C . 53520 1 330 . 1 . 1 70 70 PRO CA C 13 63.32561556 0.006992192684 . 1 . . . . . 70 PRO CA . 53520 1 331 . 1 . 1 70 70 PRO CB C 13 31.73588401 0.01209982381 . 1 . . . . . 70 PRO CB . 53520 1 332 . 1 . 1 71 71 GLY H H 1 8.333038339 0.0007681377093 . 1 . . . . . 71 GLY H . 53520 1 333 . 1 . 1 71 71 GLY C C 13 174.1031678 0.005863399415 . 1 . . . . . 71 GLY C . 53520 1 334 . 1 . 1 71 71 GLY CA C 13 45.07599817 0.003966342603 . 1 . . . . . 71 GLY CA . 53520 1 335 . 1 . 1 71 71 GLY N N 15 109.179218 0.004467298179 . 1 . . . . . 71 GLY N . 53520 1 336 . 1 . 1 72 72 ARG H H 1 7.910560049 0.0007765593289 . 1 . . . . . 72 ARG H . 53520 1 337 . 1 . 1 72 72 ARG C C 13 176.2792472 0.005608696085 . 1 . . . . . 72 ARG C . 53520 1 338 . 1 . 1 72 72 ARG CA C 13 55.73695539 0.04169679452 . 1 . . . . . 72 ARG CA . 53520 1 339 . 1 . 1 72 72 ARG CB C 13 30.4371854 0.004133806754 . 1 . . . . . 72 ARG CB . 53520 1 340 . 1 . 1 72 72 ARG N N 15 120.1436782 0.005932657457 . 1 . . . . . 72 ARG N . 53520 1 341 . 1 . 1 73 73 SER H H 1 8.175854672 0.002527655829 . 1 . . . . . 73 SER H . 53520 1 342 . 1 . 1 73 73 SER C C 13 174.3854268 0.009871955621 . 1 . . . . . 73 SER C . 53520 1 343 . 1 . 1 73 73 SER CA C 13 58.17614174 0.02360725403 . 1 . . . . . 73 SER CA . 53520 1 344 . 1 . 1 73 73 SER CB C 13 63.38110733 0.008918762207 . 1 . . . . . 73 SER CB . 53520 1 345 . 1 . 1 73 73 SER N N 15 116.7027996 0.01048356196 . 1 . . . . . 73 SER N . 53520 1 346 . 1 . 1 74 74 TRP H H 1 8.021519939 0.001638021022 . 1 . . . . . 74 TRP H . 53520 1 347 . 1 . 1 74 74 TRP C C 13 176.0397878 0.005314834409 . 1 . . . . . 74 TRP C . 53520 1 348 . 1 . 1 74 74 TRP CA C 13 57.37339104 0.02915979841 . 1 . . . . . 74 TRP CA . 53520 1 349 . 1 . 1 74 74 TRP CB C 13 29.22327884 0.002732741648 . 1 . . . . . 74 TRP CB . 53520 1 350 . 1 . 1 74 74 TRP N N 15 123.0652095 0.006223302281 . 1 . . . . . 74 TRP N . 53520 1 351 . 1 . 1 75 75 ALA H H 1 7.860527248 0.0006330365786 . 1 . . . . . 75 ALA H . 53520 1 352 . 1 . 1 75 75 ALA C C 13 177.5375477 0.005426845298 . 1 . . . . . 75 ALA C . 53520 1 353 . 1 . 1 75 75 ALA CA C 13 52.57487216 0.02709904902 . 1 . . . . . 75 ALA CA . 53520 1 354 . 1 . 1 75 75 ALA CB C 13 18.81760717 0.007451745122 . 1 . . . . . 75 ALA CB . 53520 1 355 . 1 . 1 75 75 ALA N N 15 124.4678169 0.002808377692 . 1 . . . . . 75 ALA N . 53520 1 356 . 1 . 1 76 76 SER H H 1 7.898255994 0.0007300135997 . 1 . . . . . 76 SER H . 53520 1 357 . 1 . 1 76 76 SER C C 13 174.5040174 0.01532799441 . 1 . . . . . 76 SER C . 53520 1 358 . 1 . 1 76 76 SER CA C 13 58.32758226 0.04380038169 . 1 . . . . . 76 SER CA . 53520 1 359 . 1 . 1 76 76 SER CB C 13 63.38809179 0.008435592596 . 1 . . . . . 76 SER CB . 53520 1 360 . 1 . 1 76 76 SER N N 15 114.5515929 0.00591744316 . 1 . . . . . 76 SER N . 53520 1 361 . 1 . 1 77 77 LYS H H 1 8.023820162 0.0008468486049 . 1 . . . . . 77 LYS H . 53520 1 362 . 1 . 1 77 77 LYS C C 13 176.3109833 0.007115596642 . 1 . . . . . 77 LYS C . 53520 1 363 . 1 . 1 77 77 LYS CA C 13 56.24218022 0.007784194316 . 1 . . . . . 77 LYS CA . 53520 1 364 . 1 . 1 77 77 LYS CB C 13 32.66958694 0.003700239757 . 1 . . . . . 77 LYS CB . 53520 1 365 . 1 . 1 77 77 LYS N N 15 122.9799253 0.02384663496 . 1 . . . . . 77 LYS N . 53520 1 366 . 1 . 1 78 78 ARG H H 1 8.094166362 0.0007256541769 . 1 . . . . . 78 ARG H . 53520 1 367 . 1 . 1 78 78 ARG C C 13 176.3945923 0.002960205078 . 1 . . . . . 78 ARG C . 53520 1 368 . 1 . 1 78 78 ARG CA C 13 56.11353683 0.03689424463 . 1 . . . . . 78 ARG CA . 53520 1 369 . 1 . 1 78 78 ARG CB C 13 30.4319816 0.01587714877 . 1 . . . . . 78 ARG CB . 53520 1 370 . 1 . 1 78 78 ARG N N 15 122.3263436 0.006233826669 . 1 . . . . . 78 ARG N . 53520 1 371 . 1 . 1 79 79 VAL H H 1 8.057491072 0.001766406382 . 1 . . . . . 79 VAL H . 53520 1 372 . 1 . 1 79 79 VAL C C 13 176.2112624 0.01440910561 . 1 . . . . . 79 VAL C . 53520 1 373 . 1 . 1 79 79 VAL CA C 13 62.39624105 0.02024176454 . 1 . . . . . 79 VAL CA . 53520 1 374 . 1 . 1 79 79 VAL CB C 13 32.51926939 0.02961929551 . 1 . . . . . 79 VAL CB . 53520 1 375 . 1 . 1 79 79 VAL N N 15 121.9696395 0.02694016004 . 1 . . . . . 79 VAL N . 53520 1 376 . 1 . 1 80 80 SER H H 1 8.220731888 0.0007161660461 . 1 . . . . . 80 SER H . 53520 1 377 . 1 . 1 80 80 SER C C 13 174.5243003 0.005201988753 . 1 . . . . . 80 SER C . 53520 1 378 . 1 . 1 80 80 SER CA C 13 58.33807601 0.03050588434 . 1 . . . . . 80 SER CA . 53520 1 379 . 1 . 1 80 80 SER CB C 13 63.40159349 0.007604356181 . 1 . . . . . 80 SER CB . 53520 1 380 . 1 . 1 80 80 SER N N 15 119.1442141 0.005305251736 . 1 . . . . . 80 SER N . 53520 1 381 . 1 . 1 81 81 GLU H H 1 8.322440784 0.000629720553 . 1 . . . . . 81 GLU H . 53520 1 382 . 1 . 1 81 81 GLU C C 13 176.5996728 0.00588816935 . 1 . . . . . 81 GLU C . 53520 1 383 . 1 . 1 81 81 GLU CA C 13 56.65097295 0.02085980887 . 1 . . . . . 81 GLU CA . 53520 1 384 . 1 . 1 81 81 GLU CB C 13 30.01285923 0.0405673646 . 1 . . . . . 81 GLU CB . 53520 1 385 . 1 . 1 81 81 GLU N N 15 122.8897431 0.003580887178 . 1 . . . . . 81 GLU N . 53520 1 386 . 1 . 1 82 82 SER H H 1 8.157614906 0.001802862777 . 1 . . . . . 82 SER H . 53520 1 387 . 1 . 1 82 82 SER C C 13 174.5572848 0.008504383966 . 1 . . . . . 82 SER C . 53520 1 388 . 1 . 1 82 82 SER CA C 13 58.51032178 0.04760413867 . 1 . . . . . 82 SER CA . 53520 1 389 . 1 . 1 82 82 SER CB C 13 63.34302515 0.04944423968 . 1 . . . . . 82 SER CB . 53520 1 390 . 1 . 1 82 82 SER N N 15 116.8375691 0.06404005108 . 1 . . . . . 82 SER N . 53520 1 391 . 1 . 1 83 83 VAL H H 1 7.909635643 0.0005930543484 . 1 . . . . . 83 VAL H . 53520 1 392 . 1 . 1 83 83 VAL C C 13 176.3342714 0.00876272684 . 1 . . . . . 83 VAL C . 53520 1 393 . 1 . 1 83 83 VAL CA C 13 62.66570882 0.01737860987 . 1 . . . . . 83 VAL CA . 53520 1 394 . 1 . 1 83 83 VAL CB C 13 32.18562846 0.04888983008 . 1 . . . . . 83 VAL CB . 53520 1 395 . 1 . 1 83 83 VAL N N 15 122.3058464 0.006018042818 . 1 . . . . . 83 VAL N . 53520 1 396 . 1 . 1 84 84 LYS H H 1 8.100781372 0.0006066219903 . 1 . . . . . 84 LYS H . 53520 1 397 . 1 . 1 84 84 LYS C C 13 176.3398328 0.002390215307 . 1 . . . . . 84 LYS C . 53520 1 398 . 1 . 1 84 84 LYS CA C 13 56.48354008 0.02764227063 . 1 . . . . . 84 LYS CA . 53520 1 399 . 1 . 1 84 84 LYS CB C 13 32.6165987 0.0306275234 . 1 . . . . . 84 LYS CB . 53520 1 400 . 1 . 1 84 84 LYS N N 15 124.7033823 0.003786086796 . 1 . . . . . 84 LYS N . 53520 1 401 . 1 . 1 85 85 ALA H H 1 8.017266768 0.0007514600175 . 1 . . . . . 85 ALA H . 53520 1 402 . 1 . 1 85 85 ALA C C 13 177.5372063 0.005272678576 . 1 . . . . . 85 ALA C . 53520 1 403 . 1 . 1 85 85 ALA CA C 13 52.38485556 0.00485303505 . 1 . . . . . 85 ALA CA . 53520 1 404 . 1 . 1 85 85 ALA CB C 13 18.81096237 0.002892047447 . 1 . . . . . 85 ALA CB . 53520 1 405 . 1 . 1 85 85 ALA N N 15 124.5085287 0.004737377335 . 1 . . . . . 85 ALA N . 53520 1 406 . 1 . 1 86 86 LEU H H 1 7.90986574 0.0005689031509 . 1 . . . . . 86 LEU H . 53520 1 407 . 1 . 1 86 86 LEU C C 13 176.9702997 0.002739800585 . 1 . . . . . 86 LEU C . 53520 1 408 . 1 . 1 86 86 LEU CA C 13 54.98687912 0.01216905336 . 1 . . . . . 86 LEU CA . 53520 1 409 . 1 . 1 86 86 LEU CB C 13 42.0262226 0.04097484257 . 1 . . . . . 86 LEU CB . 53520 1 410 . 1 . 1 86 86 LEU N N 15 121.0536747 0.002364787726 . 1 . . . . . 86 LEU N . 53520 1 411 . 1 . 1 87 87 LEU H H 1 7.918540182 0.0009789503222 . 1 . . . . . 87 LEU H . 53520 1 412 . 1 . 1 87 87 LEU C C 13 176.6944476 0.002687767585 . 1 . . . . . 87 LEU C . 53520 1 413 . 1 . 1 87 87 LEU CA C 13 54.7235317 0.01635776169 . 1 . . . . . 87 LEU CA . 53520 1 414 . 1 . 1 87 87 LEU CB C 13 41.94459417 0.01879031072 . 1 . . . . . 87 LEU CB . 53520 1 415 . 1 . 1 87 87 LEU N N 15 122.6203518 0.004577595194 . 1 . . . . . 87 LEU N . 53520 1 416 . 1 . 1 88 88 LEU H H 1 7.970043246 0.0007926877979 . 1 . . . . . 88 LEU H . 53520 1 417 . 1 . 1 88 88 LEU C C 13 176.0058256 0.004909828816 . 1 . . . . . 88 LEU C . 53520 1 418 . 1 . 1 88 88 LEU CA C 13 54.76433663 0.02250455812 . 1 . . . . . 88 LEU CA . 53520 1 419 . 1 . 1 88 88 LEU CB C 13 41.94833666 0.003143553115 . 1 . . . . . 88 LEU CB . 53520 1 420 . 1 . 1 88 88 LEU N N 15 123.5848044 0.00526786696 . 1 . . . . . 88 LEU N . 53520 1 421 . 1 . 1 89 89 LYS H H 1 7.626190231 0.001173002018 . 1 . . . . . 89 LYS H . 53520 1 422 . 1 . 1 89 89 LYS C C 13 180.951419 . . 1 . . . . . 89 LYS C . 53520 1 423 . 1 . 1 89 89 LYS CA C 13 57.27709707 . . 1 . . . . . 89 LYS CA . 53520 1 424 . 1 . 1 89 89 LYS CB C 13 33.49143867 . . 1 . . . . . 89 LYS CB . 53520 1 425 . 1 . 1 89 89 LYS N N 15 126.755711 0.007473373841 . 1 . . . . . 89 LYS N . 53520 1 stop_ save_ save_assigned_chemical_shifts_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_2 _Assigned_chem_shift_list.Entry_ID 53520 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Name assigned_chemical_shifts_NTD_15C _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 $chem_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 6 '3D HNCO' . . . 53520 2 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 $software_1 . . 53520 2 2 $software_2 . . 53520 2 3 $software_3 . . 53520 2 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 2 2 ALA H H 1 8.583409665 . . 1 . . . . . 2 ALA H . 53520 2 2 . 1 . 1 2 2 ALA N N 15 127.3577565 . . 1 . . . . . 2 ALA N . 53520 2 3 . 1 . 1 3 3 ALA H H 1 8.332628045 . . 1 . . . . . 3 ALA H . 53520 2 4 . 1 . 1 3 3 ALA N N 15 124.4192392 . . 1 . . . . . 3 ALA N . 53520 2 5 . 1 . 1 4 4 ARG H H 1 8.277262688 . . 1 . . . . . 4 ARG H . 53520 2 6 . 1 . 1 4 4 ARG N N 15 121.019783 . . 1 . . . . . 4 ARG N . 53520 2 7 . 1 . 1 5 5 ARG H H 1 8.301279068 . . 1 . . . . . 5 ARG H . 53520 2 8 . 1 . 1 5 5 ARG N N 15 123.0884705 . . 1 . . . . . 5 ARG N . 53520 2 9 . 1 . 1 6 6 ARG H H 1 8.365543365 . . 1 . . . . . 6 ARG H . 53520 2 10 . 1 . 1 6 6 ARG N N 15 123.405014 . . 1 . . . . . 6 ARG N . 53520 2 11 . 1 . 1 7 7 ARG H H 1 8.401126862 . . 1 . . . . . 7 ARG H . 53520 2 12 . 1 . 1 7 7 ARG N N 15 123.3561859 . . 1 . . . . . 7 ARG N . 53520 2 13 . 1 . 1 8 8 SER H H 1 8.399643898 . . 1 . . . . . 8 SER H . 53520 2 14 . 1 . 1 8 8 SER N N 15 117.9567108 . . 1 . . . . . 8 SER N . 53520 2 15 . 1 . 1 9 9 THR H H 1 8.186331749 . . 1 . . . . . 9 THR H . 53520 2 16 . 1 . 1 9 9 THR N N 15 115.6072845 . . 1 . . . . . 9 THR N . 53520 2 17 . 1 . 1 10 10 GLY H H 1 8.332051277 . . 1 . . . . . 10 GLY H . 53520 2 18 . 1 . 1 10 10 GLY N N 15 110.8127441 . . 1 . . . . . 10 GLY N . 53520 2 19 . 1 . 1 11 11 GLY H H 1 8.251099586 . . 1 . . . . . 11 GLY H . 53520 2 20 . 1 . 1 11 11 GLY N N 15 108.7943649 . . 1 . . . . . 11 GLY N . 53520 2 21 . 1 . 1 12 12 GLY H H 1 8.240582466 . . 1 . . . . . 12 GLY H . 53520 2 22 . 1 . 1 12 12 GLY N N 15 108.7920532 . . 1 . . . . . 12 GLY N . 53520 2 23 . 1 . 1 13 13 ARG H H 1 8.106378555 . . 1 . . . . . 13 ARG H . 53520 2 24 . 1 . 1 13 13 ARG N N 15 120.7242889 . . 1 . . . . . 13 ARG N . 53520 2 25 . 1 . 1 15 15 ARG H H 1 8.140637398 . . 1 . . . . . 15 ARG H . 53520 2 26 . 1 . 1 15 15 ARG N N 15 120.6557083 . . 1 . . . . . 15 ARG N . 53520 2 27 . 1 . 1 16 16 ALA H H 1 8.228087072 . . 1 . . . . . 16 ALA H . 53520 2 28 . 1 . 1 16 16 ALA N N 15 125.3260922 . . 1 . . . . . 16 ALA N . 53520 2 29 . 1 . 1 17 17 LEU H H 1 8.152808189 . . 1 . . . . . 17 LEU H . 53520 2 30 . 1 . 1 17 17 LEU N N 15 121.5497513 . . 1 . . . . . 17 LEU N . 53520 2 31 . 1 . 1 18 18 ASN H H 1 8.264202118 . . 1 . . . . . 18 ASN H . 53520 2 32 . 1 . 1 18 18 ASN N N 15 118.4949875 . . 1 . . . . . 18 ASN N . 53520 2 33 . 1 . 1 19 19 GLU H H 1 8.161172867 . . 1 . . . . . 19 GLU H . 53520 2 34 . 1 . 1 19 19 GLU N N 15 121.1914749 . . 1 . . . . . 19 GLU N . 53520 2 35 . 1 . 1 20 20 SER H H 1 8.195062569 . . 1 . . . . . 20 SER H . 53520 2 36 . 1 . 1 20 20 SER N N 15 116.8182583 . . 1 . . . . . 20 SER N . 53520 2 37 . 1 . 1 21 21 LYS H H 1 8.12279129 . . 1 . . . . . 21 LYS H . 53520 2 38 . 1 . 1 21 21 LYS N N 15 122.8280334 . . 1 . . . . . 21 LYS N . 53520 2 39 . 1 . 1 22 22 ARG H H 1 8.117895126 . . 1 . . . . . 22 ARG H . 53520 2 40 . 1 . 1 22 22 ARG N N 15 122.3923569 . . 1 . . . . . 22 ARG N . 53520 2 41 . 1 . 1 23 23 VAL H H 1 8.106358528 . . 1 . . . . . 23 VAL H . 53520 2 42 . 1 . 1 23 23 VAL N N 15 121.577179 . . 1 . . . . . 23 VAL N . 53520 2 43 . 1 . 1 24 24 ASN H H 1 8.450659752 . . 1 . . . . . 24 ASN H . 53520 2 44 . 1 . 1 24 24 ASN N N 15 122.5460205 . . 1 . . . . . 24 ASN N . 53520 2 45 . 1 . 1 25 25 ASN H H 1 8.376084328 . . 1 . . . . . 25 ASN H . 53520 2 46 . 1 . 1 25 25 ASN N N 15 119.9275589 . . 1 . . . . . 25 ASN N . 53520 2 47 . 1 . 1 26 26 GLY H H 1 8.255083084 . . 1 . . . . . 26 GLY H . 53520 2 48 . 1 . 1 26 26 GLY N N 15 108.6209946 . . 1 . . . . . 26 GLY N . 53520 2 49 . 1 . 1 27 27 ASN H H 1 8.173033714 . . 1 . . . . . 27 ASN H . 53520 2 50 . 1 . 1 27 27 ASN N N 15 118.673172 . . 1 . . . . . 27 ASN N . 53520 2 51 . 1 . 1 28 28 THR H H 1 8.015836716 . . 1 . . . . . 28 THR H . 53520 2 52 . 1 . 1 28 28 THR N N 15 114.7198181 . . 1 . . . . . 28 THR N . 53520 2 53 . 1 . 1 29 29 ALA H H 1 8.286524837 . . 1 . . . . . 29 ALA H . 53520 2 54 . 1 . 1 29 29 ALA N N 15 128.208817 . . 1 . . . . . 29 ALA N . 53520 2 55 . 1 . 1 31 31 GLU H H 1 8.512326241 . . 1 . . . . . 31 GLU H . 53520 2 56 . 1 . 1 31 31 GLU N N 15 120.8357544 . . 1 . . . . . 31 GLU N . 53520 2 57 . 1 . 1 32 32 ASP H H 1 8.221438369 . . 1 . . . . . 32 ASP H . 53520 2 58 . 1 . 1 32 32 ASP N N 15 121.5443811 . . 1 . . . . . 32 ASP N . 53520 2 59 . 1 . 1 33 33 SER H H 1 8.098047056 . . 1 . . . . . 33 SER H . 53520 2 60 . 1 . 1 33 33 SER N N 15 116.5026931 . . 1 . . . . . 33 SER N . 53520 2 61 . 1 . 1 34 34 SER H H 1 8.153402328 . . 1 . . . . . 34 SER H . 53520 2 62 . 1 . 1 34 34 SER N N 15 118.7102814 . . 1 . . . . . 34 SER N . 53520 2 63 . 1 . 1 36 36 ALA H H 1 8.08027935 . . 1 . . . . . 36 ALA H . 53520 2 64 . 1 . 1 36 36 ALA N N 15 122.8121567 . . 1 . . . . . 36 ALA N . 53520 2 65 . 1 . 1 37 37 LYS H H 1 7.993843079 . . 1 . . . . . 37 LYS H . 53520 2 66 . 1 . 1 37 37 LYS N N 15 119.9264297 . . 1 . . . . . 37 LYS N . 53520 2 67 . 1 . 1 38 38 LYS H H 1 8.110873222 . . 1 . . . . . 38 LYS H . 53520 2 68 . 1 . 1 38 38 LYS N N 15 121.9121857 . . 1 . . . . . 38 LYS N . 53520 2 69 . 1 . 1 39 39 THR H H 1 7.986924974 . . 1 . . . . . 39 THR H . 53520 2 70 . 1 . 1 39 39 THR N N 15 115.5511447 . . 1 . . . . . 39 THR N . 53520 2 71 . 1 . 1 40 40 ARG H H 1 8.241649628 . . 1 . . . . . 40 ARG H . 53520 2 72 . 1 . 1 40 40 ARG N N 15 123.838028 . . 1 . . . . . 40 ARG N . 53520 2 73 . 1 . 1 41 41 ARG H H 1 8.329462051 . . 1 . . . . . 41 ARG H . 53520 2 74 . 1 . 1 41 41 ARG N N 15 123.0807419 . . 1 . . . . . 41 ARG N . 53520 2 75 . 1 . 1 42 42 CYS H H 1 8.335469246 . . 1 . . . . . 42 CYS H . 53520 2 76 . 1 . 1 42 42 CYS N N 15 120.9873047 . . 1 . . . . . 42 CYS N . 53520 2 77 . 1 . 1 43 43 GLN H H 1 8.409550667 . . 1 . . . . . 43 GLN H . 53520 2 78 . 1 . 1 43 43 GLN N N 15 123.3489075 . . 1 . . . . . 43 GLN N . 53520 2 79 . 1 . 1 44 44 ARG H H 1 8.296081543 . . 1 . . . . . 44 ARG H . 53520 2 80 . 1 . 1 44 44 ARG N N 15 122.769516 . . 1 . . . . . 44 ARG N . 53520 2 81 . 1 . 1 45 45 GLN H H 1 8.401343346 . . 1 . . . . . 45 GLN H . 53520 2 82 . 1 . 1 45 45 GLN N N 15 122.4727707 . . 1 . . . . . 45 GLN N . 53520 2 83 . 1 . 1 46 46 GLU H H 1 8.444407463 . . 1 . . . . . 46 GLU H . 53520 2 84 . 1 . 1 46 46 GLU N N 15 123.1679764 . . 1 . . . . . 46 GLU N . 53520 2 85 . 1 . 1 47 47 SER H H 1 8.32493776 . . 1 . . . . . 47 SER H . 53520 2 86 . 1 . 1 47 47 SER N N 15 117.705214 . . 1 . . . . . 47 SER N . 53520 2 87 . 1 . 1 48 48 LYS H H 1 8.247203827 . . 1 . . . . . 48 LYS H . 53520 2 88 . 1 . 1 48 48 LYS N N 15 123.5413055 . . 1 . . . . . 48 LYS N . 53520 2 89 . 1 . 1 49 49 LYS H H 1 8.200849979 . . 1 . . . . . 49 LYS H . 53520 2 90 . 1 . 1 49 49 LYS N N 15 123.0236126 . . 1 . . . . . 49 LYS N . 53520 2 91 . 1 . 1 50 50 MET H H 1 8.310073853 . . 1 . . . . . 50 MET H . 53520 2 92 . 1 . 1 50 50 MET N N 15 123.7882462 . . 1 . . . . . 50 MET N . 53520 2 93 . 1 . 1 52 52 VAL H H 1 8.151456833 . . 1 . . . . . 52 VAL H . 53520 2 94 . 1 . 1 52 52 VAL N N 15 120.8632355 . . 1 . . . . . 52 VAL N . 53520 2 95 . 1 . 1 53 53 ALA H H 1 8.370963119 . . 1 . . . . . 53 ALA H . 53520 2 96 . 1 . 1 53 53 ALA N N 15 128.5750346 . . 1 . . . . . 53 ALA N . 53520 2 97 . 1 . 1 54 54 GLY H H 1 8.309185556 . . 1 . . . . . 54 GLY H . 53520 2 98 . 1 . 1 54 54 GLY N N 15 108.7899619 . . 1 . . . . . 54 GLY N . 53520 2 99 . 1 . 1 55 55 GLY H H 1 8.141627312 . . 1 . . . . . 55 GLY H . 53520 2 100 . 1 . 1 55 55 GLY N N 15 108.47229 . . 1 . . . . . 55 GLY N . 53520 2 101 . 1 . 1 56 56 LYS H H 1 8.106856346 . . 1 . . . . . 56 LYS H . 53520 2 102 . 1 . 1 56 56 LYS N N 15 120.7997971 . . 1 . . . . . 56 LYS N . 53520 2 103 . 1 . 1 57 57 ALA H H 1 8.249895453 . . 1 . . . . . 57 ALA H . 53520 2 104 . 1 . 1 57 57 ALA N N 15 124.9766129 . . 1 . . . . . 57 ALA N . 53520 2 105 . 1 . 1 58 58 ASN H H 1 8.252408028 . . 1 . . . . . 58 ASN H . 53520 2 106 . 1 . 1 58 58 ASN N N 15 118.3103104 . . 1 . . . . . 58 ASN N . 53520 2 107 . 1 . 1 59 59 LYS H H 1 8.187474625 . . 1 . . . . . 59 LYS H . 53520 2 108 . 1 . 1 59 59 LYS N N 15 121.7131309 . . 1 . . . . . 59 LYS N . 53520 2 109 . 1 . 1 60 60 ASP H H 1 8.196900368 . . 1 . . . . . 60 ASP H . 53520 2 110 . 1 . 1 60 60 ASP N N 15 121.0127182 . . 1 . . . . . 60 ASP N . 53520 2 111 . 1 . 1 61 61 ARG H H 1 8.128578186 . . 1 . . . . . 61 ARG H . 53520 2 112 . 1 . 1 61 61 ARG N N 15 121.1706696 . . 1 . . . . . 61 ARG N . 53520 2 113 . 1 . 1 62 62 THR H H 1 8.153728132 . . 1 . . . . . 62 THR H . 53520 2 114 . 1 . 1 62 62 THR N N 15 115.9621323 . . 1 . . . . . 62 THR N . 53520 2 115 . 1 . 1 63 63 GLU H H 1 8.387604713 . . 1 . . . . . 63 GLU H . 53520 2 116 . 1 . 1 63 63 GLU N N 15 122.6345901 . . 1 . . . . . 63 GLU N . 53520 2 117 . 1 . 1 64 64 ASP H H 1 8.163947105 . . 1 . . . . . 64 ASP H . 53520 2 118 . 1 . 1 64 64 ASP N N 15 121.6091614 . . 1 . . . . . 64 ASP N . 53520 2 119 . 1 . 1 65 65 LYS H H 1 8.128954887 . . 1 . . . . . 65 LYS H . 53520 2 120 . 1 . 1 65 65 LYS N N 15 121.7363281 . . 1 . . . . . 65 LYS N . 53520 2 121 . 1 . 1 66 66 GLN H H 1 8.309947968 . . 1 . . . . . 66 GLN H . 53520 2 122 . 1 . 1 66 66 GLN N N 15 121.0186996 . . 1 . . . . . 66 GLN N . 53520 2 123 . 1 . 1 67 67 ASP H H 1 8.196900368 . . 1 . . . . . 67 ASP H . 53520 2 124 . 1 . 1 67 67 ASP N N 15 121.1198196 . . 1 . . . . . 67 ASP N . 53520 2 125 . 1 . 1 68 68 GLY H H 1 8.174293518 . . 1 . . . . . 68 GLY H . 53520 2 126 . 1 . 1 68 68 GLY N N 15 108.7943726 . . 1 . . . . . 68 GLY N . 53520 2 127 . 1 . 1 69 69 MET H H 1 7.971007824 . . 1 . . . . . 69 MET H . 53520 2 128 . 1 . 1 69 69 MET N N 15 120.6538925 . . 1 . . . . . 69 MET N . 53520 2 129 . 1 . 1 71 71 GLY H H 1 8.353610992 . . 1 . . . . . 71 GLY H . 53520 2 130 . 1 . 1 71 71 GLY N N 15 109.1598587 . . 1 . . . . . 71 GLY N . 53520 2 131 . 1 . 1 72 72 ARG H H 1 7.940785408 . . 1 . . . . . 72 ARG H . 53520 2 132 . 1 . 1 72 72 ARG N N 15 120.1245346 . . 1 . . . . . 72 ARG N . 53520 2 133 . 1 . 1 73 73 SER H H 1 8.198309898 . . 1 . . . . . 73 SER H . 53520 2 134 . 1 . 1 73 73 SER N N 15 116.6139832 . . 1 . . . . . 73 SER N . 53520 2 135 . 1 . 1 74 74 TRP H H 1 8.043470383 . . 1 . . . . . 74 TRP H . 53520 2 136 . 1 . 1 74 74 TRP N N 15 123.0410004 . . 1 . . . . . 74 TRP N . 53520 2 137 . 1 . 1 75 75 ALA H H 1 7.891650438 . . 1 . . . . . 75 ALA H . 53520 2 138 . 1 . 1 75 75 ALA N N 15 124.4709493 . . 1 . . . . . 75 ALA N . 53520 2 139 . 1 . 1 76 76 SER H H 1 7.926361084 . . 1 . . . . . 76 SER H . 53520 2 140 . 1 . 1 76 76 SER N N 15 114.5409698 . . 1 . . . . . 76 SER N . 53520 2 141 . 1 . 1 77 77 LYS H H 1 8.049365997 . . 1 . . . . . 77 LYS H . 53520 2 142 . 1 . 1 77 77 LYS N N 15 122.9354401 . . 1 . . . . . 77 LYS N . 53520 2 143 . 1 . 1 78 78 ARG H H 1 8.11837101 . . 1 . . . . . 78 ARG H . 53520 2 144 . 1 . 1 78 78 ARG N N 15 122.3269577 . . 1 . . . . . 78 ARG N . 53520 2 145 . 1 . 1 79 79 VAL H H 1 8.072072029 . . 1 . . . . . 79 VAL H . 53520 2 146 . 1 . 1 79 79 VAL N N 15 121.9047775 . . 1 . . . . . 79 VAL N . 53520 2 147 . 1 . 1 80 80 SER H H 1 8.241565704 . . 1 . . . . . 80 SER H . 53520 2 148 . 1 . 1 80 80 SER N N 15 119.107254 . . 1 . . . . . 80 SER N . 53520 2 149 . 1 . 1 81 81 GLU H H 1 8.346452713 . . 1 . . . . . 81 GLU H . 53520 2 150 . 1 . 1 81 81 GLU N N 15 122.8236389 . . 1 . . . . . 81 GLU N . 53520 2 151 . 1 . 1 82 82 SER H H 1 8.17787838 . . 1 . . . . . 82 SER H . 53520 2 152 . 1 . 1 82 82 SER N N 15 116.685524 . . 1 . . . . . 82 SER N . 53520 2 153 . 1 . 1 83 83 VAL H H 1 7.923547268 . . 1 . . . . . 83 VAL H . 53520 2 154 . 1 . 1 83 83 VAL N N 15 122.2711868 . . 1 . . . . . 83 VAL N . 53520 2 155 . 1 . 1 84 84 LYS H H 1 8.113490262 . . 1 . . . . . 84 LYS H . 53520 2 156 . 1 . 1 84 84 LYS N N 15 124.5754901 . . 1 . . . . . 84 LYS N . 53520 2 157 . 1 . 1 85 85 ALA H H 1 8.027485273 . . 1 . . . . . 85 ALA H . 53520 2 158 . 1 . 1 85 85 ALA N N 15 124.3970547 . . 1 . . . . . 85 ALA N . 53520 2 159 . 1 . 1 86 86 LEU H H 1 7.91615963 . . 1 . . . . . 86 LEU H . 53520 2 160 . 1 . 1 86 86 LEU N N 15 121.0089569 . . 1 . . . . . 86 LEU N . 53520 2 161 . 1 . 1 87 87 LEU H H 1 7.932726383 . . 1 . . . . . 87 LEU H . 53520 2 162 . 1 . 1 87 87 LEU N N 15 122.6067657 . . 1 . . . . . 87 LEU N . 53520 2 163 . 1 . 1 88 88 LEU H H 1 7.98242569 . . 1 . . . . . 88 LEU H . 53520 2 164 . 1 . 1 88 88 LEU N N 15 123.5301666 . . 1 . . . . . 88 LEU N . 53520 2 165 . 1 . 1 89 89 LYS H H 1 7.646695807 . . 1 . . . . . 89 LYS H . 53520 2 166 . 1 . 1 89 89 LYS N N 15 126.7511611 . . 1 . . . . . 89 LYS N . 53520 2 stop_ save_