data_52352 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 52352 _Entry.Title ; Backbone 1H, and 15N chemical shift assignments of E. coli C8-crypto-AcpP. ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2024-03-13 _Entry.Accession_date 2024-03-13 _Entry.Last_release_date 2024-03-13 _Entry.Original_release_date 2024-03-13 _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 Brianna Kalaj . N. . . 52352 2 Michael Burkart . D. . 0000-0002-4472-2254 52352 3 Lalit Deshmukh . . . 0000-0001-6126-1560 52352 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 52352 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 72 52352 '1H chemical shifts' 72 52352 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 . . 2024-07-12 2024-03-13 update BMRB 'update entry citation' 52352 1 . . 2024-06-19 2024-03-13 original author 'original release' 52352 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 52351 'Backbone 1H, 13C and 15N chemical shift assignments of E. coli C6-crypto-AcpP.' 52352 BMRB 52353 'Backbone 1H, and 15N chemical shift assignments of E. coli C10-crypto-AcpP.' 52352 PDB 2FAC 'Crystal structure of E. coli hexanoyl-ACP' 52352 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 52352 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 38875499 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Quantitative Characterization of Chain-Flipping of Acyl Carrier Protein of Escherichia coli Using Chemical Exchange NMR ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Am. Chem. Soc.' _Citation.Journal_name_full 'Journal of the American Chemical Society' _Citation.Journal_volume 146 _Citation.Journal_issue 27 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1520-5126 _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 18650 _Citation.Page_last 18660 _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 Brianna Kalaj . N. . . 52352 1 2 James 'La Clair' . J. . . 52352 1 3 Yang Shen . . . . 52352 1 4 Charles Schwieters . D. . . 52352 1 5 Lalit Deshmukh . . . . 52352 1 6 Michael Burkart . D. . . 52352 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Chemical Exchange Saturation Transfer' 52352 1 'Invisible States' 52352 1 'Posttranslational Modifications' 52352 1 'Relaxation Dispersion' 52352 1 'Type II Fatty Acid Synthesis' 52352 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 52352 _Assembly.ID 1 _Assembly.Name C8-crypto-AcpP _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 yes _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange yes _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details 'Selectively 15N-labeled pantetheinamide with acyl chain comprising eight carbons: C19H38N2(15N)O5.' _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 C8-crypto-AcpP 1 $entity_1 . . yes native yes yes . . . 52352 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 52352 _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 ; MSTIEERVKKIIGEQLGVKQ EEVTNNASFVEDLGADSLDT VELVMALEEEFDTEIPDEEA EKITTVQAAIDYINGHQALE HHHHHH ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states yes _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 86 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _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_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes UNP P0A6A8 . 'Acyl carrier protein of E. coli' . . . . . . . . . . . . . . 52352 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Fatty acid biosynthesis' 52352 1 stop_ 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 . 52352 1 2 . SER . 52352 1 3 . THR . 52352 1 4 . ILE . 52352 1 5 . GLU . 52352 1 6 . GLU . 52352 1 7 . ARG . 52352 1 8 . VAL . 52352 1 9 . LYS . 52352 1 10 . LYS . 52352 1 11 . ILE . 52352 1 12 . ILE . 52352 1 13 . GLY . 52352 1 14 . GLU . 52352 1 15 . GLN . 52352 1 16 . LEU . 52352 1 17 . GLY . 52352 1 18 . VAL . 52352 1 19 . LYS . 52352 1 20 . GLN . 52352 1 21 . GLU . 52352 1 22 . GLU . 52352 1 23 . VAL . 52352 1 24 . THR . 52352 1 25 . ASN . 52352 1 26 . ASN . 52352 1 27 . ALA . 52352 1 28 . SER . 52352 1 29 . PHE . 52352 1 30 . VAL . 52352 1 31 . GLU . 52352 1 32 . ASP . 52352 1 33 . LEU . 52352 1 34 . GLY . 52352 1 35 . ALA . 52352 1 36 . ASP . 52352 1 37 . SER . 52352 1 38 . LEU . 52352 1 39 . ASP . 52352 1 40 . THR . 52352 1 41 . VAL . 52352 1 42 . GLU . 52352 1 43 . LEU . 52352 1 44 . VAL . 52352 1 45 . MET . 52352 1 46 . ALA . 52352 1 47 . LEU . 52352 1 48 . GLU . 52352 1 49 . GLU . 52352 1 50 . GLU . 52352 1 51 . PHE . 52352 1 52 . ASP . 52352 1 53 . THR . 52352 1 54 . GLU . 52352 1 55 . ILE . 52352 1 56 . PRO . 52352 1 57 . ASP . 52352 1 58 . GLU . 52352 1 59 . GLU . 52352 1 60 . ALA . 52352 1 61 . GLU . 52352 1 62 . LYS . 52352 1 63 . ILE . 52352 1 64 . THR . 52352 1 65 . THR . 52352 1 66 . VAL . 52352 1 67 . GLN . 52352 1 68 . ALA . 52352 1 69 . ALA . 52352 1 70 . ILE . 52352 1 71 . ASP . 52352 1 72 . TYR . 52352 1 73 . ILE . 52352 1 74 . ASN . 52352 1 75 . GLY . 52352 1 76 . HIS . 52352 1 77 . GLN . 52352 1 78 . ALA . 52352 1 79 . LEU . 52352 1 80 . GLU . 52352 1 81 . HIS . 52352 1 82 . HIS . 52352 1 83 . HIS . 52352 1 84 . HIS . 52352 1 85 . HIS . 52352 1 86 . HIS . 52352 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 52352 1 . SER 2 2 52352 1 . THR 3 3 52352 1 . ILE 4 4 52352 1 . GLU 5 5 52352 1 . GLU 6 6 52352 1 . ARG 7 7 52352 1 . VAL 8 8 52352 1 . LYS 9 9 52352 1 . LYS 10 10 52352 1 . ILE 11 11 52352 1 . ILE 12 12 52352 1 . GLY 13 13 52352 1 . GLU 14 14 52352 1 . GLN 15 15 52352 1 . LEU 16 16 52352 1 . GLY 17 17 52352 1 . VAL 18 18 52352 1 . LYS 19 19 52352 1 . GLN 20 20 52352 1 . GLU 21 21 52352 1 . GLU 22 22 52352 1 . VAL 23 23 52352 1 . THR 24 24 52352 1 . ASN 25 25 52352 1 . ASN 26 26 52352 1 . ALA 27 27 52352 1 . SER 28 28 52352 1 . PHE 29 29 52352 1 . VAL 30 30 52352 1 . GLU 31 31 52352 1 . ASP 32 32 52352 1 . LEU 33 33 52352 1 . GLY 34 34 52352 1 . ALA 35 35 52352 1 . ASP 36 36 52352 1 . SER 37 37 52352 1 . LEU 38 38 52352 1 . ASP 39 39 52352 1 . THR 40 40 52352 1 . VAL 41 41 52352 1 . GLU 42 42 52352 1 . LEU 43 43 52352 1 . VAL 44 44 52352 1 . MET 45 45 52352 1 . ALA 46 46 52352 1 . LEU 47 47 52352 1 . GLU 48 48 52352 1 . GLU 49 49 52352 1 . GLU 50 50 52352 1 . PHE 51 51 52352 1 . ASP 52 52 52352 1 . THR 53 53 52352 1 . GLU 54 54 52352 1 . ILE 55 55 52352 1 . PRO 56 56 52352 1 . ASP 57 57 52352 1 . GLU 58 58 52352 1 . GLU 59 59 52352 1 . ALA 60 60 52352 1 . GLU 61 61 52352 1 . LYS 62 62 52352 1 . ILE 63 63 52352 1 . THR 64 64 52352 1 . THR 65 65 52352 1 . VAL 66 66 52352 1 . GLN 67 67 52352 1 . ALA 68 68 52352 1 . ALA 69 69 52352 1 . ILE 70 70 52352 1 . ASP 71 71 52352 1 . TYR 72 72 52352 1 . ILE 73 73 52352 1 . ASN 74 74 52352 1 . GLY 75 75 52352 1 . HIS 76 76 52352 1 . GLN 77 77 52352 1 . ALA 78 78 52352 1 . LEU 79 79 52352 1 . GLU 80 80 52352 1 . HIS 81 81 52352 1 . HIS 82 82 52352 1 . HIS 83 83 52352 1 . HIS 84 84 52352 1 . HIS 85 85 52352 1 . HIS 86 86 52352 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 52352 _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 . . . . . . . . . . . . . 52352 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 52352 _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 . . . 52352 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 52352 _Sample.ID 1 _Sample.Name 'Sample 1' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 C8-crypto-AcpP '[U-100% 15N]' . . 1 $entity_1 . . 1 . . mM . . . . 52352 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 52352 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'Condition 1' _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0 . M 52352 1 pH 7.4 . pH 52352 1 pressure 1 . atm 52352 1 temperature 310 . K 52352 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 52352 _Software.ID 1 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 52352 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 52352 _Software.ID 2 _Software.Type . _Software.Name CcpNMR _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 52352 2 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 52352 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker 800' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _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 52352 _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 . . . . . . . . . . . . . . . . . 52352 1 2 '3D HNN Noesy' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52352 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 52352 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'Reference 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 water protons . . . . ppm 4.7 internal direct 1 . . . . . 52352 1 N 15 water protons . . . . ppm 4.7 internal indirect . . . . . . 52352 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 52352 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'Shift 1' _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $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' . . . 52352 1 2 '3D HNN Noesy' . . . 52352 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 . . 52352 1 2 $software_2 . . 52352 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 4 4 ILE H H 1 8.643 0.000 . 1 . . . . . 4 ILE H . 52352 1 2 . 1 . 1 4 4 ILE N N 15 121.542 0.003 . 1 . . . . . 4 ILE N . 52352 1 3 . 1 . 1 5 5 GLU H H 1 8.605 0.000 . 1 . . . . . 5 GLU H . 52352 1 4 . 1 . 1 5 5 GLU N N 15 118.684 0.004 . 1 . . . . . 5 GLU N . 52352 1 5 . 1 . 1 7 7 ARG H H 1 8.336 0.001 . 1 . . . . . 7 ARG H . 52352 1 6 . 1 . 1 7 7 ARG N N 15 119.899 0.002 . 1 . . . . . 7 ARG N . 52352 1 7 . 1 . 1 8 8 VAL H H 1 8.908 0.000 . 1 . . . . . 8 VAL H . 52352 1 8 . 1 . 1 8 8 VAL N N 15 119.058 0.003 . 1 . . . . . 8 VAL N . 52352 1 9 . 1 . 1 9 9 LYS H H 1 8.224 0.000 . 1 . . . . . 9 LYS H . 52352 1 10 . 1 . 1 9 9 LYS N N 15 117.134 0.004 . 1 . . . . . 9 LYS N . 52352 1 11 . 1 . 1 10 10 LYS H H 1 8.201 0.001 . 1 . . . . . 10 LYS H . 52352 1 12 . 1 . 1 10 10 LYS N N 15 120.763 0.004 . 1 . . . . . 10 LYS N . 52352 1 13 . 1 . 1 11 11 ILE H H 1 7.628 0.001 . 1 . . . . . 11 ILE H . 52352 1 14 . 1 . 1 11 11 ILE N N 15 119.380 0.004 . 1 . . . . . 11 ILE N . 52352 1 15 . 1 . 1 12 12 ILE H H 1 8.314 0.000 . 1 . . . . . 12 ILE H . 52352 1 16 . 1 . 1 12 12 ILE N N 15 118.926 0.002 . 1 . . . . . 12 ILE N . 52352 1 17 . 1 . 1 13 13 GLY H H 1 8.478 0.000 . 1 . . . . . 13 GLY H . 52352 1 18 . 1 . 1 13 13 GLY N N 15 105.341 0.003 . 1 . . . . . 13 GLY N . 52352 1 19 . 1 . 1 14 14 GLU H H 1 8.209 0.000 . 1 . . . . . 14 GLU H . 52352 1 20 . 1 . 1 14 14 GLU N N 15 120.149 0.003 . 1 . . . . . 14 GLU N . 52352 1 21 . 1 . 1 15 15 GLN H H 1 8.407 0.000 . 1 . . . . . 15 GLN H . 52352 1 22 . 1 . 1 15 15 GLN N N 15 117.397 0.004 . 1 . . . . . 15 GLN N . 52352 1 23 . 1 . 1 16 16 LEU H H 1 8.096 0.000 . 1 . . . . . 16 LEU H . 52352 1 24 . 1 . 1 16 16 LEU N N 15 113.431 0.004 . 1 . . . . . 16 LEU N . 52352 1 25 . 1 . 1 17 17 GLY H H 1 7.817 0.000 . 1 . . . . . 17 GLY H . 52352 1 26 . 1 . 1 17 17 GLY N N 15 109.795 0.003 . 1 . . . . . 17 GLY N . 52352 1 27 . 1 . 1 18 18 VAL H H 1 7.874 0.000 . 1 . . . . . 18 VAL H . 52352 1 28 . 1 . 1 18 18 VAL N N 15 114.556 0.007 . 1 . . . . . 18 VAL N . 52352 1 29 . 1 . 1 19 19 LYS H H 1 8.532 0.000 . 1 . . . . . 19 LYS H . 52352 1 30 . 1 . 1 19 19 LYS N N 15 123.076 0.002 . 1 . . . . . 19 LYS N . 52352 1 31 . 1 . 1 20 20 GLN H H 1 8.784 0.000 . 1 . . . . . 20 GLN H . 52352 1 32 . 1 . 1 20 20 GLN N N 15 122.921 0.003 . 1 . . . . . 20 GLN N . 52352 1 33 . 1 . 1 21 21 GLU H H 1 9.411 0.000 . 1 . . . . . 21 GLU H . 52352 1 34 . 1 . 1 21 21 GLU N N 15 116.561 0.003 . 1 . . . . . 21 GLU N . 52352 1 35 . 1 . 1 22 22 GLU H H 1 7.869 0.001 . 1 . . . . . 22 GLU H . 52352 1 36 . 1 . 1 22 22 GLU N N 15 116.931 0.002 . 1 . . . . . 22 GLU N . 52352 1 37 . 1 . 1 23 23 VAL H H 1 7.530 0.000 . 1 . . . . . 23 VAL H . 52352 1 38 . 1 . 1 23 23 VAL N N 15 122.308 0.003 . 1 . . . . . 23 VAL N . 52352 1 39 . 1 . 1 24 24 THR H H 1 7.324 0.000 . 1 . . . . . 24 THR H . 52352 1 40 . 1 . 1 24 24 THR N N 15 115.586 0.006 . 1 . . . . . 24 THR N . 52352 1 41 . 1 . 1 25 25 ASN H H 1 8.580 0.000 . 1 . . . . . 25 ASN H . 52352 1 42 . 1 . 1 25 25 ASN N N 15 118.813 0.002 . 1 . . . . . 25 ASN N . 52352 1 43 . 1 . 1 26 26 ASN H H 1 8.166 0.000 . 1 . . . . . 26 ASN H . 52352 1 44 . 1 . 1 26 26 ASN N N 15 111.762 0.004 . 1 . . . . . 26 ASN N . 52352 1 45 . 1 . 1 27 27 ALA H H 1 7.298 0.000 . 1 . . . . . 27 ALA H . 52352 1 46 . 1 . 1 27 27 ALA N N 15 122.856 0.003 . 1 . . . . . 27 ALA N . 52352 1 47 . 1 . 1 28 28 SER H H 1 9.938 0.001 . 1 . . . . . 28 SER H . 52352 1 48 . 1 . 1 28 28 SER N N 15 116.972 0.005 . 1 . . . . . 28 SER N . 52352 1 49 . 1 . 1 29 29 PHE H H 1 7.562 0.000 . 1 . . . . . 29 PHE H . 52352 1 50 . 1 . 1 29 29 PHE N N 15 125.052 0.002 . 1 . . . . . 29 PHE N . 52352 1 51 . 1 . 1 30 30 VAL H H 1 8.756 0.000 . 1 . . . . . 30 VAL H . 52352 1 52 . 1 . 1 30 30 VAL N N 15 116.635 0.002 . 1 . . . . . 30 VAL N . 52352 1 53 . 1 . 1 31 31 GLU H H 1 8.299 0.000 . 1 . . . . . 31 GLU H . 52352 1 54 . 1 . 1 31 31 GLU N N 15 116.775 0.005 . 1 . . . . . 31 GLU N . 52352 1 55 . 1 . 1 32 32 ASP H H 1 7.766 0.000 . 1 . . . . . 32 ASP H . 52352 1 56 . 1 . 1 32 32 ASP N N 15 113.910 0.005 . 1 . . . . . 32 ASP N . 52352 1 57 . 1 . 1 33 33 LEU H H 1 7.359 0.000 . 1 . . . . . 33 LEU H . 52352 1 58 . 1 . 1 33 33 LEU N N 15 115.349 0.006 . 1 . . . . . 33 LEU N . 52352 1 59 . 1 . 1 34 34 GLY H H 1 7.227 0.000 . 1 . . . . . 34 GLY H . 52352 1 60 . 1 . 1 34 34 GLY N N 15 106.378 0.003 . 1 . . . . . 34 GLY N . 52352 1 61 . 1 . 1 35 35 ALA H H 1 8.454 0.000 . 1 . . . . . 35 ALA H . 52352 1 62 . 1 . 1 35 35 ALA N N 15 122.661 0.003 . 1 . . . . . 35 ALA N . 52352 1 63 . 1 . 1 37 37 SER H H 1 8.650 0.000 . 1 . . . . . 37 SER H . 52352 1 64 . 1 . 1 37 37 SER N N 15 113.122 0.007 . 1 . . . . . 37 SER N . 52352 1 65 . 1 . 1 38 38 LEU H H 1 8.173 0.000 . 1 . . . . . 38 LEU H . 52352 1 66 . 1 . 1 38 38 LEU N N 15 123.553 0.002 . 1 . . . . . 38 LEU N . 52352 1 67 . 1 . 1 39 39 ASP H H 1 8.331 0.000 . 1 . . . . . 39 ASP H . 52352 1 68 . 1 . 1 39 39 ASP N N 15 119.681 0.003 . 1 . . . . . 39 ASP N . 52352 1 69 . 1 . 1 40 40 THR H H 1 8.095 0.011 . 1 . . . . . 40 THR H . 52352 1 70 . 1 . 1 40 40 THR N N 15 111.952 0.034 . 1 . . . . . 40 THR N . 52352 1 71 . 1 . 1 41 41 VAL H H 1 7.228 0.000 . 1 . . . . . 41 VAL H . 52352 1 72 . 1 . 1 41 41 VAL N N 15 121.043 0.002 . 1 . . . . . 41 VAL N . 52352 1 73 . 1 . 1 42 42 GLU H H 1 7.807 0.000 . 1 . . . . . 42 GLU H . 52352 1 74 . 1 . 1 42 42 GLU N N 15 119.054 0.004 . 1 . . . . . 42 GLU N . 52352 1 75 . 1 . 1 43 43 LEU H H 1 8.402 0.000 . 1 . . . . . 43 LEU H . 52352 1 76 . 1 . 1 43 43 LEU N N 15 121.334 0.004 . 1 . . . . . 43 LEU N . 52352 1 77 . 1 . 1 44 44 VAL H H 1 7.981 0.001 . 1 . . . . . 44 VAL H . 52352 1 78 . 1 . 1 44 44 VAL N N 15 119.068 0.007 . 1 . . . . . 44 VAL N . 52352 1 79 . 1 . 1 45 45 MET H H 1 7.763 0.000 . 1 . . . . . 45 MET H . 52352 1 80 . 1 . 1 45 45 MET N N 15 116.962 0.003 . 1 . . . . . 45 MET N . 52352 1 81 . 1 . 1 46 46 ALA H H 1 8.161 0.007 . 1 . . . . . 46 ALA H . 52352 1 82 . 1 . 1 46 46 ALA N N 15 121.624 0.051 . 1 . . . . . 46 ALA N . 52352 1 83 . 1 . 1 47 47 LEU H H 1 8.386 0.000 . 1 . . . . . 47 LEU H . 52352 1 84 . 1 . 1 47 47 LEU N N 15 120.438 0.003 . 1 . . . . . 47 LEU N . 52352 1 85 . 1 . 1 48 48 GLU H H 1 8.697 0.000 . 1 . . . . . 48 GLU H . 52352 1 86 . 1 . 1 48 48 GLU N N 15 119.890 0.003 . 1 . . . . . 48 GLU N . 52352 1 87 . 1 . 1 49 49 GLU H H 1 7.854 0.001 . 1 . . . . . 49 GLU H . 52352 1 88 . 1 . 1 49 49 GLU N N 15 116.950 0.005 . 1 . . . . . 49 GLU N . 52352 1 89 . 1 . 1 50 50 GLU H H 1 7.985 0.000 . 1 . . . . . 50 GLU H . 52352 1 90 . 1 . 1 50 50 GLU N N 15 119.110 0.005 . 1 . . . . . 50 GLU N . 52352 1 91 . 1 . 1 51 51 PHE H H 1 7.791 0.000 . 1 . . . . . 51 PHE H . 52352 1 92 . 1 . 1 51 51 PHE N N 15 111.439 0.004 . 1 . . . . . 51 PHE N . 52352 1 93 . 1 . 1 52 52 ASP H H 1 7.869 0.000 . 1 . . . . . 52 ASP H . 52352 1 94 . 1 . 1 52 52 ASP N N 15 122.214 0.003 . 1 . . . . . 52 ASP N . 52352 1 95 . 1 . 1 53 53 THR H H 1 8.026 0.000 . 1 . . . . . 53 THR H . 52352 1 96 . 1 . 1 53 53 THR N N 15 112.110 0.004 . 1 . . . . . 53 THR N . 52352 1 97 . 1 . 1 54 54 GLU H H 1 8.112 0.000 . 1 . . . . . 54 GLU H . 52352 1 98 . 1 . 1 54 54 GLU N N 15 122.511 0.003 . 1 . . . . . 54 GLU N . 52352 1 99 . 1 . 1 58 58 GLU H H 1 9.264 0.001 . 1 . . . . . 58 GLU H . 52352 1 100 . 1 . 1 58 58 GLU N N 15 116.246 0.002 . 1 . . . . . 58 GLU N . 52352 1 101 . 1 . 1 59 59 GLU H H 1 7.219 0.000 . 1 . . . . . 59 GLU H . 52352 1 102 . 1 . 1 59 59 GLU N N 15 115.962 0.003 . 1 . . . . . 59 GLU N . 52352 1 103 . 1 . 1 60 60 ALA H H 1 8.174 0.000 . 1 . . . . . 60 ALA H . 52352 1 104 . 1 . 1 60 60 ALA N N 15 122.841 0.001 . 1 . . . . . 60 ALA N . 52352 1 105 . 1 . 1 61 61 GLU H H 1 7.552 0.000 . 1 . . . . . 61 GLU H . 52352 1 106 . 1 . 1 61 61 GLU N N 15 112.165 0.006 . 1 . . . . . 61 GLU N . 52352 1 107 . 1 . 1 62 62 LYS H H 1 7.035 0.000 . 1 . . . . . 62 LYS H . 52352 1 108 . 1 . 1 62 62 LYS N N 15 114.068 0.004 . 1 . . . . . 62 LYS N . 52352 1 109 . 1 . 1 63 63 ILE H H 1 7.625 0.000 . 1 . . . . . 63 ILE H . 52352 1 110 . 1 . 1 63 63 ILE N N 15 122.669 0.003 . 1 . . . . . 63 ILE N . 52352 1 111 . 1 . 1 65 65 THR H H 1 7.239 0.000 . 1 . . . . . 65 THR H . 52352 1 112 . 1 . 1 65 65 THR N N 15 110.253 0.004 . 1 . . . . . 65 THR N . 52352 1 113 . 1 . 1 66 66 VAL H H 1 7.993 0.000 . 1 . . . . . 66 VAL H . 52352 1 114 . 1 . 1 66 66 VAL N N 15 121.453 0.003 . 1 . . . . . 66 VAL N . 52352 1 115 . 1 . 1 67 67 GLN H H 1 8.682 0.001 . 1 . . . . . 67 GLN H . 52352 1 116 . 1 . 1 67 67 GLN N N 15 117.976 0.003 . 1 . . . . . 67 GLN N . 52352 1 117 . 1 . 1 68 68 ALA H H 1 7.781 0.000 . 1 . . . . . 68 ALA H . 52352 1 118 . 1 . 1 68 68 ALA N N 15 119.289 0.004 . 1 . . . . . 68 ALA N . 52352 1 119 . 1 . 1 69 69 ALA H H 1 7.945 0.000 . 1 . . . . . 69 ALA H . 52352 1 120 . 1 . 1 69 69 ALA N N 15 122.658 0.003 . 1 . . . . . 69 ALA N . 52352 1 121 . 1 . 1 70 70 ILE H H 1 8.118 0.000 . 1 . . . . . 70 ILE H . 52352 1 122 . 1 . 1 70 70 ILE N N 15 119.092 0.005 . 1 . . . . . 70 ILE N . 52352 1 123 . 1 . 1 71 71 ASP H H 1 9.110 0.000 . 1 . . . . . 71 ASP H . 52352 1 124 . 1 . 1 71 71 ASP N N 15 119.140 0.005 . 1 . . . . . 71 ASP N . 52352 1 125 . 1 . 1 72 72 TYR H H 1 8.135 0.007 . 1 . . . . . 72 TYR H . 52352 1 126 . 1 . 1 72 72 TYR N N 15 121.443 0.045 . 1 . . . . . 72 TYR N . 52352 1 127 . 1 . 1 73 73 ILE H H 1 8.114 0.001 . 1 . . . . . 73 ILE H . 52352 1 128 . 1 . 1 73 73 ILE N N 15 120.780 0.004 . 1 . . . . . 73 ILE N . 52352 1 129 . 1 . 1 74 74 ASN H H 1 8.831 0.000 . 1 . . . . . 74 ASN H . 52352 1 130 . 1 . 1 74 74 ASN N N 15 118.237 0.004 . 1 . . . . . 74 ASN N . 52352 1 131 . 1 . 1 75 75 GLY H H 1 7.835 0.000 . 1 . . . . . 75 GLY H . 52352 1 132 . 1 . 1 75 75 GLY N N 15 104.995 0.003 . 1 . . . . . 75 GLY N . 52352 1 133 . 1 . 1 76 76 HIS H H 1 7.655 0.001 . 1 . . . . . 76 HIS H . 52352 1 134 . 1 . 1 76 76 HIS N N 15 118.646 0.003 . 1 . . . . . 76 HIS N . 52352 1 135 . 1 . 1 77 77 GLN H H 1 7.947 0.001 . 1 . . . . . 77 GLN H . 52352 1 136 . 1 . 1 77 77 GLN N N 15 119.631 0.004 . 1 . . . . . 77 GLN N . 52352 1 137 . 1 . 1 78 78 ALA H H 1 8.289 0.000 . 1 . . . . . 78 ALA H . 52352 1 138 . 1 . 1 78 78 ALA N N 15 124.026 0.003 . 1 . . . . . 78 ALA N . 52352 1 139 . 1 . 1 79 79 LEU H H 1 7.979 0.000 . 1 . . . . . 79 LEU H . 52352 1 140 . 1 . 1 79 79 LEU N N 15 120.693 0.002 . 1 . . . . . 79 LEU N . 52352 1 141 . 1 . 1 80 80 GLU H H 1 8.269 0.000 . 1 . . . . . 80 GLU H . 52352 1 142 . 1 . 1 80 80 GLU N N 15 120.468 0.004 . 1 . . . . . 80 GLU N . 52352 1 143 . 1 . 1 81 81 HIS H H 1 8.380 0.000 . 1 . . . . . 81 HIS H . 52352 1 144 . 1 . 1 81 81 HIS N N 15 120.270 0.000 . 1 . . . . . 81 HIS N . 52352 1 stop_ save_