data_52248 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 52248 _Entry.Title ; 1H and 15N Chemical Shifts of PICK1 without alpha7nAChR ICD+TMD ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2023-12-20 _Entry.Accession_date 2023-12-20 _Entry.Last_release_date 2023-12-20 _Entry.Original_release_date 2023-12-20 _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 Vasyl Bondarenko . . . 0000-0002-4895-3447 52248 2 Qiang Chen . . . 0000-0002-6524-9849 52248 3 Pei Tang . . . 0000-0002-2869-2737 52248 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 52248 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 81 52248 '1H chemical shifts' 81 52248 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 . . 2024-05-24 2023-12-20 update BMRB 'update entry citation' 52248 1 . . 2024-05-02 2023-12-20 original author 'original release' 52248 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 18522 'Chemical Shift Assignments for the PICK1 PDZ domain fused to the C10 DAT ligand' 52248 BMRB 19418 'Backbone chemical shifts of the PICK1 PDZ domain with the GluA2 C-terminal' 52248 BMRB 52246 '1H and 15N Chemical Shifts of alpha7nAChR ICD without PICK1' 52248 BMRB 52247 '1H and 15N Chemical Shifts of alpha7nAChR ICD with PICK1' 52248 BMRB 52249 '1H and 15N Chemical Shifts of PICK1 with alpha7nAChR TMD+ICD' 52248 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 52248 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 38691676 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Unconventional PDZ Recognition Revealed in a7 nAChR-PICK1 Complexes ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'ACS Chem. Neurosci.' _Citation.Journal_name_full 'ACS chemical neuroscience' _Citation.Journal_volume 15 _Citation.Journal_issue 10 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1948-7193 _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 2070 _Citation.Page_last 2079 _Citation.Year 2024 _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 Vasyl Bondarenko V. . . . 52248 1 2 Qiang Chen Q. . . . 52248 1 3 Tommy Tillman T. S. . . 52248 1 4 Yan Xu Y. . . . 52248 1 5 Pei Tang P. . . . 52248 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'alpha7 nicotinic acetylcholine receptor, PICK1, PDZ, intracellular domain, NMR, MEMBRANE PROTEIN' 52248 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 52248 _Assembly.ID 1 _Assembly.Name PICK1noAlpha7 _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 PICK1 1 $entity_1 . . yes native no no . . . 52248 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 52248 _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 ; SMTVPGKVTLQKDAQNLIGI SIGGGAQYCPCLYIVQVFDN TPAALDGTVAAGDEITGVNG RSIKGKTKVEVAKMIQEVKG EVTIHYNKL ; _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 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 . _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 16 SER . 52248 1 2 17 MET . 52248 1 3 18 THR . 52248 1 4 19 VAL . 52248 1 5 20 PRO . 52248 1 6 21 GLY . 52248 1 7 22 LYS . 52248 1 8 23 VAL . 52248 1 9 24 THR . 52248 1 10 25 LEU . 52248 1 11 26 GLN . 52248 1 12 27 LYS . 52248 1 13 28 ASP . 52248 1 14 29 ALA . 52248 1 15 30 GLN . 52248 1 16 31 ASN . 52248 1 17 32 LEU . 52248 1 18 33 ILE . 52248 1 19 34 GLY . 52248 1 20 35 ILE . 52248 1 21 36 SER . 52248 1 22 37 ILE . 52248 1 23 38 GLY . 52248 1 24 39 GLY . 52248 1 25 40 GLY . 52248 1 26 41 ALA . 52248 1 27 42 GLN . 52248 1 28 43 TYR . 52248 1 29 44 CYS . 52248 1 30 45 PRO . 52248 1 31 46 CYS . 52248 1 32 47 LEU . 52248 1 33 48 TYR . 52248 1 34 49 ILE . 52248 1 35 50 VAL . 52248 1 36 51 GLN . 52248 1 37 52 VAL . 52248 1 38 53 PHE . 52248 1 39 54 ASP . 52248 1 40 55 ASN . 52248 1 41 56 THR . 52248 1 42 57 PRO . 52248 1 43 58 ALA . 52248 1 44 59 ALA . 52248 1 45 60 LEU . 52248 1 46 61 ASP . 52248 1 47 62 GLY . 52248 1 48 63 THR . 52248 1 49 64 VAL . 52248 1 50 65 ALA . 52248 1 51 66 ALA . 52248 1 52 67 GLY . 52248 1 53 68 ASP . 52248 1 54 69 GLU . 52248 1 55 70 ILE . 52248 1 56 71 THR . 52248 1 57 72 GLY . 52248 1 58 73 VAL . 52248 1 59 74 ASN . 52248 1 60 75 GLY . 52248 1 61 76 ARG . 52248 1 62 77 SER . 52248 1 63 78 ILE . 52248 1 64 79 LYS . 52248 1 65 80 GLY . 52248 1 66 81 LYS . 52248 1 67 82 THR . 52248 1 68 83 LYS . 52248 1 69 84 VAL . 52248 1 70 85 GLU . 52248 1 71 86 VAL . 52248 1 72 87 ALA . 52248 1 73 88 LYS . 52248 1 74 89 MET . 52248 1 75 90 ILE . 52248 1 76 91 GLN . 52248 1 77 92 GLU . 52248 1 78 93 VAL . 52248 1 79 94 LYS . 52248 1 80 95 GLY . 52248 1 81 96 GLU . 52248 1 82 97 VAL . 52248 1 83 98 THR . 52248 1 84 99 ILE . 52248 1 85 100 HIS . 52248 1 86 101 TYR . 52248 1 87 102 ASN . 52248 1 88 103 LYS . 52248 1 89 104 LEU . 52248 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 . SER 1 1 52248 1 . MET 2 2 52248 1 . THR 3 3 52248 1 . VAL 4 4 52248 1 . PRO 5 5 52248 1 . GLY 6 6 52248 1 . LYS 7 7 52248 1 . VAL 8 8 52248 1 . THR 9 9 52248 1 . LEU 10 10 52248 1 . GLN 11 11 52248 1 . LYS 12 12 52248 1 . ASP 13 13 52248 1 . ALA 14 14 52248 1 . GLN 15 15 52248 1 . ASN 16 16 52248 1 . LEU 17 17 52248 1 . ILE 18 18 52248 1 . GLY 19 19 52248 1 . ILE 20 20 52248 1 . SER 21 21 52248 1 . ILE 22 22 52248 1 . GLY 23 23 52248 1 . GLY 24 24 52248 1 . GLY 25 25 52248 1 . ALA 26 26 52248 1 . GLN 27 27 52248 1 . TYR 28 28 52248 1 . CYS 29 29 52248 1 . PRO 30 30 52248 1 . CYS 31 31 52248 1 . LEU 32 32 52248 1 . TYR 33 33 52248 1 . ILE 34 34 52248 1 . VAL 35 35 52248 1 . GLN 36 36 52248 1 . VAL 37 37 52248 1 . PHE 38 38 52248 1 . ASP 39 39 52248 1 . ASN 40 40 52248 1 . THR 41 41 52248 1 . PRO 42 42 52248 1 . ALA 43 43 52248 1 . ALA 44 44 52248 1 . LEU 45 45 52248 1 . ASP 46 46 52248 1 . GLY 47 47 52248 1 . THR 48 48 52248 1 . VAL 49 49 52248 1 . ALA 50 50 52248 1 . ALA 51 51 52248 1 . GLY 52 52 52248 1 . ASP 53 53 52248 1 . GLU 54 54 52248 1 . ILE 55 55 52248 1 . THR 56 56 52248 1 . GLY 57 57 52248 1 . VAL 58 58 52248 1 . ASN 59 59 52248 1 . GLY 60 60 52248 1 . ARG 61 61 52248 1 . SER 62 62 52248 1 . ILE 63 63 52248 1 . LYS 64 64 52248 1 . GLY 65 65 52248 1 . LYS 66 66 52248 1 . THR 67 67 52248 1 . LYS 68 68 52248 1 . VAL 69 69 52248 1 . GLU 70 70 52248 1 . VAL 71 71 52248 1 . ALA 72 72 52248 1 . LYS 73 73 52248 1 . MET 74 74 52248 1 . ILE 75 75 52248 1 . GLN 76 76 52248 1 . GLU 77 77 52248 1 . VAL 78 78 52248 1 . LYS 79 79 52248 1 . GLY 80 80 52248 1 . GLU 81 81 52248 1 . VAL 82 82 52248 1 . THR 83 83 52248 1 . ILE 84 84 52248 1 . HIS 85 85 52248 1 . TYR 86 86 52248 1 . ASN 87 87 52248 1 . LYS 88 88 52248 1 . LEU 89 89 52248 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 52248 _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 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 52248 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 52248 _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 'Rosetta 2(DE3) pLysS' . . plasmid . . pTBSG1-PICK104 . . . 52248 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 52248 _Sample.ID 1 _Sample.Name 15N_PICK1_0uM_a7 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '95% H2O/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 'PICK1 PDZ domain for alpha7nAChR binding' '[U-100% 15N]' . . 1 $entity_1 . . 70 . . uM 5 . . . 52248 1 2 TRIS 'natural abundance' . . . . . . 25 . . mM . . . . 52248 1 3 'sodium chloride' 'natural abundance' . . . . . . 125 . . mM . . . . 52248 1 4 DSS 'natural abundance' . . . . . . 20 . . uM . . . . 52248 1 5 LDAO 'natural abundance' . . . . . . 1.5 . . mM . . . . 52248 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 52248 _Sample_condition_list.ID 1 _Sample_condition_list.Name sample_conditions_1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 125 . mM 52248 1 pH 7.4 . pH 52248 1 pressure 1 . atm 52248 1 temperature 288 . K 52248 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 52248 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version 3.2 _Software.DOI . _Software.Details 'Topspin 3.2 on Bruker AVANCE II 800' loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 52248 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 52248 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version 10.9 _Software.DOI . _Software.Details 'for NMR spectra processing' loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 52248 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 52248 _Software.ID 3 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version 1.470 _Software.DOI . _Software.Details 'for analysis of NMR spectra and chemical shift assignment' loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 52248 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 52248 _Software.ID 4 _Software.Type . _Software.Name SPARKY _Software.Version 3.190 _Software.DOI . _Software.Details 'for analysis of NMR spectra and chemical shift assignment' loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 52248 4 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 52248 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name Bruker800MHz _NMR_spectrometer.Details 'Bruker AVANCE II 800' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 52248 _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 '2D 1H-15N HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52248 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 52248 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name ShiftReference_1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1 . . . . . 52248 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.101329118 . . . . . 52248 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 52248 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name PICK1_shifts_no_a7 _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 1 '2D 1H-15N HSQC' . . . 52248 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 3 $software_3 . . 52248 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 6 6 GLY H H 1 8.088 0.000 . . . . . . . 21 GLY H . 52248 1 2 . 1 . 1 6 6 GLY N N 15 108.665 0.000 . . . . . . . 21 GLY N . 52248 1 3 . 1 . 1 7 7 LYS H H 1 8.137 0.000 . . . . . . . 22 LYS H . 52248 1 4 . 1 . 1 7 7 LYS N N 15 117.776 0.000 . . . . . . . 22 LYS N . 52248 1 5 . 1 . 1 8 8 VAL H H 1 8.907 0.000 . . . . . . . 23 VAL H . 52248 1 6 . 1 . 1 8 8 VAL N N 15 121.641 0.000 . . . . . . . 23 VAL N . 52248 1 7 . 1 . 1 9 9 THR H H 1 8.853 0.000 . . . . . . . 24 THR H . 52248 1 8 . 1 . 1 9 9 THR N N 15 125.951 0.000 . . . . . . . 24 THR N . 52248 1 9 . 1 . 1 10 10 LEU H H 1 9.242 0.000 . . . . . . . 25 LEU H . 52248 1 10 . 1 . 1 10 10 LEU N N 15 128.032 0.000 . . . . . . . 25 LEU N . 52248 1 11 . 1 . 1 11 11 GLN H H 1 8.549 0.000 . . . . . . . 26 GLN H . 52248 1 12 . 1 . 1 11 11 GLN N N 15 121.039 0.000 . . . . . . . 26 GLN N . 52248 1 13 . 1 . 1 12 12 LYS H H 1 8.237 0.000 . . . . . . . 27 LYS H . 52248 1 14 . 1 . 1 12 12 LYS N N 15 119.840 0.000 . . . . . . . 27 LYS N . 52248 1 15 . 1 . 1 13 13 ASP H H 1 8.903 0.000 . . . . . . . 28 ASP H . 52248 1 16 . 1 . 1 13 13 ASP N N 15 120.717 0.000 . . . . . . . 28 ASP N . 52248 1 17 . 1 . 1 14 14 ALA H H 1 8.345 0.000 . . . . . . . 29 ALA H . 52248 1 18 . 1 . 1 14 14 ALA N N 15 119.067 0.000 . . . . . . . 29 ALA N . 52248 1 19 . 1 . 1 15 15 GLN H H 1 8.331 0.000 . . . . . . . 30 GLN H . 52248 1 20 . 1 . 1 15 15 GLN N N 15 117.512 0.000 . . . . . . . 30 GLN N . 52248 1 21 . 1 . 1 16 16 ASN H H 1 8.539 0.000 . . . . . . . 31 ASN H . 52248 1 22 . 1 . 1 16 16 ASN N N 15 115.675 0.000 . . . . . . . 31 ASN N . 52248 1 23 . 1 . 1 17 17 LEU H H 1 8.129 0.000 . . . . . . . 32 LEU H . 52248 1 24 . 1 . 1 17 17 LEU N N 15 118.848 0.000 . . . . . . . 32 LEU N . 52248 1 25 . 1 . 1 18 18 ILE H H 1 11.591 0.000 . . . . . . . 33 ILE H . 52248 1 26 . 1 . 1 18 18 ILE N N 15 117.661 0.000 . . . . . . . 33 ILE N . 52248 1 27 . 1 . 1 19 19 GLY H H 1 9.876 0.000 . . . . . . . 34 GLY H . 52248 1 28 . 1 . 1 19 19 GLY N N 15 111.230 0.000 . . . . . . . 34 GLY N . 52248 1 29 . 1 . 1 20 20 ILE H H 1 7.786 0.000 . . . . . . . 35 ILE H . 52248 1 30 . 1 . 1 20 20 ILE N N 15 112.174 0.000 . . . . . . . 35 ILE N . 52248 1 31 . 1 . 1 21 21 SER H H 1 8.916 0.000 . . . . . . . 36 SER H . 52248 1 32 . 1 . 1 21 21 SER N N 15 114.857 0.000 . . . . . . . 36 SER N . 52248 1 33 . 1 . 1 22 22 ILE H H 1 9.035 0.000 . . . . . . . 37 ILE H . 52248 1 34 . 1 . 1 22 22 ILE N N 15 116.758 0.000 . . . . . . . 37 ILE N . 52248 1 35 . 1 . 1 23 23 GLY H H 1 8.997 0.000 . . . . . . . 38 GLY H . 52248 1 36 . 1 . 1 23 23 GLY N N 15 110.074 0.000 . . . . . . . 38 GLY N . 52248 1 37 . 1 . 1 24 24 GLY H H 1 8.730 0.000 . . . . . . . 39 GLY H . 52248 1 38 . 1 . 1 24 24 GLY N N 15 106.351 0.000 . . . . . . . 39 GLY N . 52248 1 39 . 1 . 1 25 25 GLY H H 1 8.266 0.000 . . . . . . . 40 GLY H . 52248 1 40 . 1 . 1 25 25 GLY N N 15 111.196 0.000 . . . . . . . 40 GLY N . 52248 1 41 . 1 . 1 26 26 ALA H H 1 7.916 0.000 . . . . . . . 41 ALA H . 52248 1 42 . 1 . 1 26 26 ALA N N 15 123.534 0.000 . . . . . . . 41 ALA N . 52248 1 43 . 1 . 1 27 27 GLN H H 1 7.968 0.000 . . . . . . . 42 GLN H . 52248 1 44 . 1 . 1 27 27 GLN N N 15 119.522 0.000 . . . . . . . 42 GLN N . 52248 1 45 . 1 . 1 28 28 TYR H H 1 7.829 0.000 . . . . . . . 43 TYR H . 52248 1 46 . 1 . 1 28 28 TYR N N 15 120.686 0.000 . . . . . . . 43 TYR N . 52248 1 47 . 1 . 1 29 29 CYS H H 1 7.608 0.000 . . . . . . . 44 CYS H . 52248 1 48 . 1 . 1 29 29 CYS N N 15 119.212 0.000 . . . . . . . 44 CYS N . 52248 1 49 . 1 . 1 31 31 CYS H H 1 7.838 0.000 . . . . . . . 46 CYS H . 52248 1 50 . 1 . 1 31 31 CYS N N 15 117.442 0.000 . . . . . . . 46 CYS N . 52248 1 51 . 1 . 1 32 32 LEU H H 1 8.593 0.000 . . . . . . . 47 LEU H . 52248 1 52 . 1 . 1 32 32 LEU N N 15 124.286 0.000 . . . . . . . 47 LEU N . 52248 1 53 . 1 . 1 33 33 TYR H H 1 8.692 0.000 . . . . . . . 48 TYR H . 52248 1 54 . 1 . 1 33 33 TYR N N 15 118.309 0.000 . . . . . . . 48 TYR N . 52248 1 55 . 1 . 1 34 34 ILE H H 1 8.986 0.000 . . . . . . . 49 ILE H . 52248 1 56 . 1 . 1 34 34 ILE N N 15 119.785 0.000 . . . . . . . 49 ILE N . 52248 1 57 . 1 . 1 35 35 VAL H H 1 9.078 0.000 . . . . . . . 50 VAL H . 52248 1 58 . 1 . 1 35 35 VAL N N 15 131.179 0.000 . . . . . . . 50 VAL N . 52248 1 59 . 1 . 1 36 36 GLN H H 1 7.240 0.000 . . . . . . . 51 GLN H . 52248 1 60 . 1 . 1 36 36 GLN N N 15 117.406 0.000 . . . . . . . 51 GLN N . 52248 1 61 . 1 . 1 37 37 VAL H H 1 8.472 0.000 . . . . . . . 52 VAL H . 52248 1 62 . 1 . 1 37 37 VAL N N 15 123.167 0.000 . . . . . . . 52 VAL N . 52248 1 63 . 1 . 1 38 38 PHE H H 1 8.770 0.000 . . . . . . . 53 PHE H . 52248 1 64 . 1 . 1 38 38 PHE N N 15 127.647 0.000 . . . . . . . 53 PHE N . 52248 1 65 . 1 . 1 39 39 ASP H H 1 8.902 0.000 . . . . . . . 54 ASP H . 52248 1 66 . 1 . 1 39 39 ASP N N 15 122.641 0.000 . . . . . . . 54 ASP N . 52248 1 67 . 1 . 1 40 40 ASN H H 1 9.327 0.000 . . . . . . . 55 ASN H . 52248 1 68 . 1 . 1 40 40 ASN N N 15 114.010 0.000 . . . . . . . 55 ASN N . 52248 1 69 . 1 . 1 41 41 THR H H 1 7.145 0.000 . . . . . . . 56 THR H . 52248 1 70 . 1 . 1 41 41 THR N N 15 108.172 0.000 . . . . . . . 56 THR N . 52248 1 71 . 1 . 1 43 43 ALA H H 1 8.910 0.000 . . . . . . . 58 ALA H . 52248 1 72 . 1 . 1 43 43 ALA N N 15 116.911 0.000 . . . . . . . 58 ALA N . 52248 1 73 . 1 . 1 44 44 ALA H H 1 7.678 0.000 . . . . . . . 59 ALA H . 52248 1 74 . 1 . 1 44 44 ALA N N 15 123.360 0.000 . . . . . . . 59 ALA N . 52248 1 75 . 1 . 1 45 45 LEU H H 1 8.593 0.000 . . . . . . . 60 LEU H . 52248 1 76 . 1 . 1 45 45 LEU N N 15 118.585 0.000 . . . . . . . 60 LEU N . 52248 1 77 . 1 . 1 46 46 ASP H H 1 7.624 0.000 . . . . . . . 61 ASP H . 52248 1 78 . 1 . 1 46 46 ASP N N 15 117.486 0.000 . . . . . . . 61 ASP N . 52248 1 79 . 1 . 1 47 47 GLY H H 1 7.259 0.000 . . . . . . . 62 GLY H . 52248 1 80 . 1 . 1 47 47 GLY N N 15 103.248 0.000 . . . . . . . 62 GLY N . 52248 1 81 . 1 . 1 48 48 THR H H 1 8.331 0.000 . . . . . . . 63 THR H . 52248 1 82 . 1 . 1 48 48 THR N N 15 117.512 0.000 . . . . . . . 63 THR N . 52248 1 83 . 1 . 1 49 49 VAL H H 1 8.035 0.000 . . . . . . . 64 VAL H . 52248 1 84 . 1 . 1 49 49 VAL N N 15 113.647 0.000 . . . . . . . 64 VAL N . 52248 1 85 . 1 . 1 50 50 ALA H H 1 8.676 0.000 . . . . . . . 65 ALA H . 52248 1 86 . 1 . 1 50 50 ALA N N 15 123.948 0.000 . . . . . . . 65 ALA N . 52248 1 87 . 1 . 1 51 51 ALA H H 1 8.447 0.000 . . . . . . . 66 ALA H . 52248 1 88 . 1 . 1 51 51 ALA N N 15 120.605 0.000 . . . . . . . 66 ALA N . 52248 1 89 . 1 . 1 52 52 GLY H H 1 9.488 0.000 . . . . . . . 67 GLY H . 52248 1 90 . 1 . 1 52 52 GLY N N 15 113.244 0.000 . . . . . . . 67 GLY N . 52248 1 91 . 1 . 1 53 53 ASP H H 1 7.932 0.000 . . . . . . . 68 ASP H . 52248 1 92 . 1 . 1 53 53 ASP N N 15 120.757 0.000 . . . . . . . 68 ASP N . 52248 1 93 . 1 . 1 54 54 GLU H H 1 8.472 0.000 . . . . . . . 69 GLU H . 52248 1 94 . 1 . 1 54 54 GLU N N 15 123.167 0.000 . . . . . . . 69 GLU N . 52248 1 95 . 1 . 1 55 55 ILE H H 1 8.584 0.000 . . . . . . . 70 ILE H . 52248 1 96 . 1 . 1 55 55 ILE N N 15 125.202 0.000 . . . . . . . 70 ILE N . 52248 1 97 . 1 . 1 56 56 THR H H 1 9.150 0.000 . . . . . . . 71 THR H . 52248 1 98 . 1 . 1 56 56 THR N N 15 115.273 0.000 . . . . . . . 71 THR N . 52248 1 99 . 1 . 1 57 57 GLY H H 1 7.793 0.000 . . . . . . . 72 GLY H . 52248 1 100 . 1 . 1 57 57 GLY N N 15 111.316 0.000 . . . . . . . 72 GLY N . 52248 1 101 . 1 . 1 58 58 VAL H H 1 8.382 0.000 . . . . . . . 73 VAL H . 52248 1 102 . 1 . 1 58 58 VAL N N 15 119.704 0.000 . . . . . . . 73 VAL N . 52248 1 103 . 1 . 1 59 59 ASN H H 1 10.353 0.000 . . . . . . . 74 ASN H . 52248 1 104 . 1 . 1 59 59 ASN N N 15 127.619 0.000 . . . . . . . 74 ASN N . 52248 1 105 . 1 . 1 60 60 GLY H H 1 8.935 0.000 . . . . . . . 75 GLY H . 52248 1 106 . 1 . 1 60 60 GLY N N 15 104.745 0.000 . . . . . . . 75 GLY N . 52248 1 107 . 1 . 1 61 61 ARG H H 1 7.838 0.000 . . . . . . . 76 ARG H . 52248 1 108 . 1 . 1 61 61 ARG N N 15 120.090 0.000 . . . . . . . 76 ARG N . 52248 1 109 . 1 . 1 63 63 ILE H H 1 7.682 0.000 . . . . . . . 78 ILE H . 52248 1 110 . 1 . 1 63 63 ILE N N 15 116.915 0.000 . . . . . . . 78 ILE N . 52248 1 111 . 1 . 1 64 64 LYS H H 1 7.851 0.000 . . . . . . . 79 LYS H . 52248 1 112 . 1 . 1 64 64 LYS N N 15 122.859 0.000 . . . . . . . 79 LYS N . 52248 1 113 . 1 . 1 65 65 GLY H H 1 9.003 0.000 . . . . . . . 80 GLY H . 52248 1 114 . 1 . 1 65 65 GLY N N 15 115.810 0.000 . . . . . . . 80 GLY N . 52248 1 115 . 1 . 1 66 66 LYS H H 1 7.776 0.000 . . . . . . . 81 LYS H . 52248 1 116 . 1 . 1 66 66 LYS N N 15 119.570 0.000 . . . . . . . 81 LYS N . 52248 1 117 . 1 . 1 67 67 THR H H 1 9.202 0.000 . . . . . . . 82 THR H . 52248 1 118 . 1 . 1 67 67 THR N N 15 112.049 0.000 . . . . . . . 82 THR N . 52248 1 119 . 1 . 1 68 68 LYS H H 1 9.099 0.000 . . . . . . . 83 LYS H . 52248 1 120 . 1 . 1 68 68 LYS N N 15 118.407 0.000 . . . . . . . 83 LYS N . 52248 1 121 . 1 . 1 69 69 VAL H H 1 7.353 0.000 . . . . . . . 84 VAL H . 52248 1 122 . 1 . 1 69 69 VAL N N 15 117.717 0.000 . . . . . . . 84 VAL N . 52248 1 123 . 1 . 1 70 70 GLU H H 1 7.692 0.000 . . . . . . . 85 GLU H . 52248 1 124 . 1 . 1 70 70 GLU N N 15 121.575 0.000 . . . . . . . 85 GLU N . 52248 1 125 . 1 . 1 71 71 VAL H H 1 8.378 0.000 . . . . . . . 86 VAL H . 52248 1 126 . 1 . 1 71 71 VAL N N 15 121.417 0.000 . . . . . . . 86 VAL N . 52248 1 127 . 1 . 1 72 72 ALA H H 1 8.489 0.000 . . . . . . . 87 ALA H . 52248 1 128 . 1 . 1 72 72 ALA N N 15 121.887 0.000 . . . . . . . 87 ALA N . 52248 1 129 . 1 . 1 73 73 LYS H H 1 7.915 0.000 . . . . . . . 88 LYS H . 52248 1 130 . 1 . 1 73 73 LYS N N 15 118.112 0.000 . . . . . . . 88 LYS N . 52248 1 131 . 1 . 1 74 74 MET H H 1 7.737 0.000 . . . . . . . 89 MET H . 52248 1 132 . 1 . 1 74 74 MET N N 15 117.737 0.000 . . . . . . . 89 MET N . 52248 1 133 . 1 . 1 75 75 ILE H H 1 8.053 0.000 . . . . . . . 90 ILE H . 52248 1 134 . 1 . 1 75 75 ILE N N 15 118.099 0.000 . . . . . . . 90 ILE N . 52248 1 135 . 1 . 1 76 76 GLN H H 1 9.061 0.000 . . . . . . . 91 GLN H . 52248 1 136 . 1 . 1 76 76 GLN N N 15 120.424 0.000 . . . . . . . 91 GLN N . 52248 1 137 . 1 . 1 77 77 GLU H H 1 7.764 0.000 . . . . . . . 92 GLU H . 52248 1 138 . 1 . 1 77 77 GLU N N 15 114.789 0.000 . . . . . . . 92 GLU N . 52248 1 139 . 1 . 1 78 78 VAL H H 1 7.100 0.000 . . . . . . . 93 VAL H . 52248 1 140 . 1 . 1 78 78 VAL N N 15 119.749 0.000 . . . . . . . 93 VAL N . 52248 1 141 . 1 . 1 79 79 LYS H H 1 8.745 0.000 . . . . . . . 94 LYS H . 52248 1 142 . 1 . 1 79 79 LYS N N 15 128.647 0.000 . . . . . . . 94 LYS N . 52248 1 143 . 1 . 1 80 80 GLY H H 1 8.601 0.000 . . . . . . . 95 GLY H . 52248 1 144 . 1 . 1 80 80 GLY N N 15 112.750 0.000 . . . . . . . 95 GLY N . 52248 1 145 . 1 . 1 81 81 GLU H H 1 8.378 0.000 . . . . . . . 96 GLU H . 52248 1 146 . 1 . 1 81 81 GLU N N 15 121.417 0.000 . . . . . . . 96 GLU N . 52248 1 147 . 1 . 1 82 82 VAL H H 1 9.815 0.000 . . . . . . . 97 VAL H . 52248 1 148 . 1 . 1 82 82 VAL N N 15 119.325 0.000 . . . . . . . 97 VAL N . 52248 1 149 . 1 . 1 83 83 THR H H 1 9.393 0.000 . . . . . . . 98 THR H . 52248 1 150 . 1 . 1 83 83 THR N N 15 125.179 0.000 . . . . . . . 98 THR N . 52248 1 151 . 1 . 1 84 84 ILE H H 1 9.344 0.000 . . . . . . . 99 ILE H . 52248 1 152 . 1 . 1 84 84 ILE N N 15 128.272 0.000 . . . . . . . 99 ILE N . 52248 1 153 . 1 . 1 85 85 HIS H H 1 8.605 0.000 . . . . . . . 100 HIS H . 52248 1 154 . 1 . 1 85 85 HIS N N 15 128.340 0.000 . . . . . . . 100 HIS N . 52248 1 155 . 1 . 1 86 86 TYR H H 1 8.378 0.000 . . . . . . . 101 TYR H . 52248 1 156 . 1 . 1 86 86 TYR N N 15 121.417 0.000 . . . . . . . 101 TYR N . 52248 1 157 . 1 . 1 87 87 ASN H H 1 9.231 0.000 . . . . . . . 102 ASN H . 52248 1 158 . 1 . 1 87 87 ASN N N 15 116.345 0.000 . . . . . . . 102 ASN N . 52248 1 159 . 1 . 1 88 88 LYS H H 1 9.137 0.000 . . . . . . . 103 LYS H . 52248 1 160 . 1 . 1 88 88 LYS N N 15 124.358 0.000 . . . . . . . 103 LYS N . 52248 1 161 . 1 . 1 89 89 LEU H H 1 9.139 0.000 . . . . . . . 104 LEU H . 52248 1 162 . 1 . 1 89 89 LEU N N 15 125.023 0.000 . . . . . . . 104 LEU N . 52248 1 stop_ save_