data_52727 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 52727 _Entry.Title ; Backbone NMR assignment of the polyketide synthase acyl carrier protein (Q31G/T35L) from Gloeocapsa sp. PCC 7428 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2024-11-27 _Entry.Accession_date 2024-11-27 _Entry.Last_release_date 2024-11-27 _Entry.Original_release_date 2024-11-27 _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 Mai Tran . A. . . 52727 2 Christoph Wiedemann . . . . 52727 3 Ute Hellmich . A. . . 52727 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 52727 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 72 52727 '15N chemical shifts' 72 52727 '1H chemical shifts' 72 52727 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 . . 2025-11-19 . original BMRB . 52727 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 52726 'Backbone NMR assignment of the polyketide synthase acyl carrier protein from Gloeocapsa sp. PCC 7428' 52727 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 52727 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 39745931 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Strategic Acyl Carrier Protein Engineering Enables Functional Type II Polyketide Synthase Reconstitution In Vitro ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'ACS Chem. Biol.' _Citation.Journal_name_full 'ACS chemical biology' _Citation.Journal_volume 20 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1554-8937 _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 197 _Citation.Page_last 207 _Citation.Year 2025 _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 Kevin Li K. . . . 52727 1 2 'Yae In' Cho Y. I. . . 52727 1 3 'Mai Anh' Tran M. A. . . 52727 1 4 Christoph Wiedemann C. . . . 52727 1 5 Shuaibing Zhang S. . . . 52727 1 6 Rebecca Koweek R. S. . . 52727 1 7 'Ngoc Khanh' Hoang N. K. . . 52727 1 8 Grayson Hamrick G. S. . . 52727 1 9 Margaret Bowen M. A. . . 52727 1 10 Bashkim Kokona B. . . . 52727 1 11 Pierre Stallforth P. . . . 52727 1 12 Joris Beld J. . . . 52727 1 13 Ute Hellmich U. A. . . 52727 1 14 Louise Charkoudian L. K. . . 52727 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 52727 _Assembly.ID 1 _Assembly.Name gloACP _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 gloACP 1 $entity_1 . . yes native no no . . . 52727 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 52727 _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 ; MGSSHHHHHHSSGLVPRGSH MVMDALKDILVDLGIPEQEI TETALLRKDLGLDSLETVDI SLGLKRRFGVNVKLESRKDM TLKDVCEMVNSAIAATATAT ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 'numbering starts at -19, final residue should have number 80' _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 100 _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 -19 MET . 52727 1 2 -18 GLY . 52727 1 3 -17 SER . 52727 1 4 -16 SER . 52727 1 5 -15 HIS . 52727 1 6 -14 HIS . 52727 1 7 -13 HIS . 52727 1 8 -12 HIS . 52727 1 9 -11 HIS . 52727 1 10 -10 HIS . 52727 1 11 -9 SER . 52727 1 12 -8 SER . 52727 1 13 -7 GLY . 52727 1 14 -6 LEU . 52727 1 15 -5 VAL . 52727 1 16 -4 PRO . 52727 1 17 -3 ARG . 52727 1 18 -2 GLY . 52727 1 19 -1 SER . 52727 1 20 0 HIS . 52727 1 21 1 MET . 52727 1 22 2 VAL . 52727 1 23 3 MET . 52727 1 24 4 ASP . 52727 1 25 5 ALA . 52727 1 26 6 LEU . 52727 1 27 7 LYS . 52727 1 28 8 ASP . 52727 1 29 9 ILE . 52727 1 30 10 LEU . 52727 1 31 11 VAL . 52727 1 32 12 ASP . 52727 1 33 13 LEU . 52727 1 34 14 GLY . 52727 1 35 15 ILE . 52727 1 36 16 PRO . 52727 1 37 17 GLU . 52727 1 38 18 GLN . 52727 1 39 19 GLU . 52727 1 40 20 ILE . 52727 1 41 21 THR . 52727 1 42 22 GLU . 52727 1 43 23 THR . 52727 1 44 24 ALA . 52727 1 45 25 LEU . 52727 1 46 26 LEU . 52727 1 47 27 ARG . 52727 1 48 28 LYS . 52727 1 49 29 ASP . 52727 1 50 30 LEU . 52727 1 51 31 GLY . 52727 1 52 32 LEU . 52727 1 53 33 ASP . 52727 1 54 34 SER . 52727 1 55 35 LEU . 52727 1 56 36 GLU . 52727 1 57 37 THR . 52727 1 58 38 VAL . 52727 1 59 39 ASP . 52727 1 60 40 ILE . 52727 1 61 41 SER . 52727 1 62 42 LEU . 52727 1 63 43 GLY . 52727 1 64 44 LEU . 52727 1 65 45 LYS . 52727 1 66 46 ARG . 52727 1 67 47 ARG . 52727 1 68 48 PHE . 52727 1 69 49 GLY . 52727 1 70 50 VAL . 52727 1 71 51 ASN . 52727 1 72 52 VAL . 52727 1 73 53 LYS . 52727 1 74 54 LEU . 52727 1 75 55 GLU . 52727 1 76 56 SER . 52727 1 77 57 ARG . 52727 1 78 58 LYS . 52727 1 79 59 ASP . 52727 1 80 60 MET . 52727 1 81 61 THR . 52727 1 82 62 LEU . 52727 1 83 63 LYS . 52727 1 84 64 ASP . 52727 1 85 65 VAL . 52727 1 86 66 CYS . 52727 1 87 67 GLU . 52727 1 88 68 MET . 52727 1 89 69 VAL . 52727 1 90 70 ASN . 52727 1 91 71 SER . 52727 1 92 72 ALA . 52727 1 93 73 ILE . 52727 1 94 74 ALA . 52727 1 95 75 ALA . 52727 1 96 76 THR . 52727 1 97 77 ALA . 52727 1 98 78 THR . 52727 1 99 79 ALA . 52727 1 100 80 THR . 52727 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 52727 1 . GLY 2 2 52727 1 . SER 3 3 52727 1 . SER 4 4 52727 1 . HIS 5 5 52727 1 . HIS 6 6 52727 1 . HIS 7 7 52727 1 . HIS 8 8 52727 1 . HIS 9 9 52727 1 . HIS 10 10 52727 1 . SER 11 11 52727 1 . SER 12 12 52727 1 . GLY 13 13 52727 1 . LEU 14 14 52727 1 . VAL 15 15 52727 1 . PRO 16 16 52727 1 . ARG 17 17 52727 1 . GLY 18 18 52727 1 . SER 19 19 52727 1 . HIS 20 20 52727 1 . MET 21 21 52727 1 . VAL 22 22 52727 1 . MET 23 23 52727 1 . ASP 24 24 52727 1 . ALA 25 25 52727 1 . LEU 26 26 52727 1 . LYS 27 27 52727 1 . ASP 28 28 52727 1 . ILE 29 29 52727 1 . LEU 30 30 52727 1 . VAL 31 31 52727 1 . ASP 32 32 52727 1 . LEU 33 33 52727 1 . GLY 34 34 52727 1 . ILE 35 35 52727 1 . PRO 36 36 52727 1 . GLU 37 37 52727 1 . GLN 38 38 52727 1 . GLU 39 39 52727 1 . ILE 40 40 52727 1 . THR 41 41 52727 1 . GLU 42 42 52727 1 . THR 43 43 52727 1 . ALA 44 44 52727 1 . LEU 45 45 52727 1 . LEU 46 46 52727 1 . ARG 47 47 52727 1 . LYS 48 48 52727 1 . ASP 49 49 52727 1 . LEU 50 50 52727 1 . GLY 51 51 52727 1 . LEU 52 52 52727 1 . ASP 53 53 52727 1 . SER 54 54 52727 1 . LEU 55 55 52727 1 . GLU 56 56 52727 1 . THR 57 57 52727 1 . VAL 58 58 52727 1 . ASP 59 59 52727 1 . ILE 60 60 52727 1 . SER 61 61 52727 1 . LEU 62 62 52727 1 . GLY 63 63 52727 1 . LEU 64 64 52727 1 . LYS 65 65 52727 1 . ARG 66 66 52727 1 . ARG 67 67 52727 1 . PHE 68 68 52727 1 . GLY 69 69 52727 1 . VAL 70 70 52727 1 . ASN 71 71 52727 1 . VAL 72 72 52727 1 . LYS 73 73 52727 1 . LEU 74 74 52727 1 . GLU 75 75 52727 1 . SER 76 76 52727 1 . ARG 77 77 52727 1 . LYS 78 78 52727 1 . ASP 79 79 52727 1 . MET 80 80 52727 1 . THR 81 81 52727 1 . LEU 82 82 52727 1 . LYS 83 83 52727 1 . ASP 84 84 52727 1 . VAL 85 85 52727 1 . CYS 86 86 52727 1 . GLU 87 87 52727 1 . MET 88 88 52727 1 . VAL 89 89 52727 1 . ASN 90 90 52727 1 . SER 91 91 52727 1 . ALA 92 92 52727 1 . ILE 93 93 52727 1 . ALA 94 94 52727 1 . ALA 95 95 52727 1 . THR 96 96 52727 1 . ALA 97 97 52727 1 . THR 98 98 52727 1 . ALA 99 99 52727 1 . THR 100 100 52727 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 52727 _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 . 1173026 organism . 'Gloeocapsa sp. PCC 7428' 'Gloeocapsa sp. PCC 7428' . . Bacteria . Gloeocapsa 'Gloeocapsa sp. PCC 7428' . . . . . . . . . . . . . 52727 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 52727 _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 BL21 DE3 . plasmid . . pET28a . . . 52727 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 52727 _Sample.ID 1 _Sample.Name gloACP _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 gloACP '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 350 . . uM . . . . 52727 1 2 D2O '[U-99% 2H]' . . . . . . 10 . . % . . . . 52727 1 3 DSS 'natural abundance' . . . . . . 0.1 . . mM . . . . 52727 1 4 'sodium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 52727 1 5 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 52727 1 6 glycerol '[U-99% 2H]' . . . . . . 5 . . v/v . . . . 52727 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 52727 _Sample_condition_list.ID 1 _Sample_condition_list.Name gloACP _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' 0.15 . M 52727 1 pH 7.6 . pH 52727 1 pressure 1 . atm 52727 1 temperature 298 . K 52727 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 52727 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 52727 1 processing . 52727 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 52727 _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 'chemical shift assignment' . 52727 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 52727 _Software.ID 3 _Software.Type . _Software.Name CARA _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 52727 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 52727 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name AV600 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 52727 _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 TROSY' no no . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52727 1 2 '3D HN(CO)CA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52727 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 52727 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name gloACP _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 . . . . . 52727 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 52727 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 52727 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 52727 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name gloACP _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 TROSY' . . . 52727 1 2 '3D HN(CO)CA' . . . 52727 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 . . 52727 1 2 $software_2 . . 52727 1 3 $software_3 . . 52727 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 14 14 LEU CA C 13 55.096 0.200 . 1 . . . . . -6 L CA . 52727 1 2 . 1 . 1 15 15 VAL H H 1 8.185 0.025 . 1 . . . . . -5 V HN . 52727 1 3 . 1 . 1 15 15 VAL N N 15 122.539 0.300 . 1 . . . . . -5 V N . 52727 1 4 . 1 . 1 16 16 PRO CA C 13 63.048 0.200 . 1 . . . . . -4 P CA . 52727 1 5 . 1 . 1 17 17 ARG H H 1 8.594 0.025 . 1 . . . . . -3 R HN . 52727 1 6 . 1 . 1 17 17 ARG N N 15 122.008 0.300 . 1 . . . . . -3 R N . 52727 1 7 . 1 . 1 21 21 MET CA C 13 58.390 0.200 . 1 . . . . . 1 M CA . 52727 1 8 . 1 . 1 22 22 VAL H H 1 8.274 0.025 . 1 . . . . . 2 V HN . 52727 1 9 . 1 . 1 22 22 VAL CA C 13 66.435 0.200 . 1 . . . . . 2 V CA . 52727 1 10 . 1 . 1 22 22 VAL N N 15 121.139 0.300 . 1 . . . . . 2 V N . 52727 1 11 . 1 . 1 23 23 MET H H 1 8.433 0.025 . 1 . . . . . 3 M HN . 52727 1 12 . 1 . 1 23 23 MET CA C 13 57.496 0.200 . 1 . . . . . 3 M CA . 52727 1 13 . 1 . 1 23 23 MET N N 15 120.861 0.300 . 1 . . . . . 3 M N . 52727 1 14 . 1 . 1 24 24 ASP H H 1 8.281 0.025 . 1 . . . . . 4 D HN . 52727 1 15 . 1 . 1 24 24 ASP CA C 13 57.684 0.200 . 1 . . . . . 4 D CA . 52727 1 16 . 1 . 1 24 24 ASP N N 15 118.821 0.300 . 1 . . . . . 4 D N . 52727 1 17 . 1 . 1 25 25 ALA H H 1 7.655 0.025 . 1 . . . . . 5 A HN . 52727 1 18 . 1 . 1 25 25 ALA CA C 13 54.861 0.200 . 1 . . . . . 5 A CA . 52727 1 19 . 1 . 1 25 25 ALA N N 15 121.306 0.300 . 1 . . . . . 5 A N . 52727 1 20 . 1 . 1 26 26 LEU H H 1 8.862 0.025 . 1 . . . . . 6 L HN . 52727 1 21 . 1 . 1 26 26 LEU CA C 13 57.872 0.200 . 1 . . . . . 6 L CA . 52727 1 22 . 1 . 1 26 26 LEU N N 15 118.990 0.300 . 1 . . . . . 6 L N . 52727 1 23 . 1 . 1 27 27 LYS H H 1 8.750 0.025 . 1 . . . . . 7 K HN . 52727 1 24 . 1 . 1 27 27 LYS CA C 13 60.836 0.200 . 1 . . . . . 7 K CA . 52727 1 25 . 1 . 1 27 27 LYS N N 15 119.578 0.300 . 1 . . . . . 7 K N . 52727 1 26 . 1 . 1 28 28 ASP H H 1 7.664 0.025 . 1 . . . . . 8 D HN . 52727 1 27 . 1 . 1 28 28 ASP CA C 13 57.637 0.200 . 1 . . . . . 8 D CA . 52727 1 28 . 1 . 1 28 28 ASP N N 15 118.353 0.300 . 1 . . . . . 8 D N . 52727 1 29 . 1 . 1 29 29 ILE H H 1 8.195 0.025 . 1 . . . . . 9 I HN . 52727 1 30 . 1 . 1 29 29 ILE CA C 13 64.836 0.200 . 1 . . . . . 9 I CA . 52727 1 31 . 1 . 1 29 29 ILE N N 15 119.990 0.300 . 1 . . . . . 9 I N . 52727 1 32 . 1 . 1 30 30 LEU H H 1 8.694 0.025 . 1 . . . . . 10 L HN . 52727 1 33 . 1 . 1 30 30 LEU CA C 13 58.249 0.200 . 1 . . . . . 10 L CA . 52727 1 34 . 1 . 1 30 30 LEU N N 15 119.712 0.300 . 1 . . . . . 10 L N . 52727 1 35 . 1 . 1 31 31 VAL H H 1 8.951 0.025 . 1 . . . . . 11 V HN . 52727 1 36 . 1 . 1 31 31 VAL CA C 13 66.153 0.200 . 1 . . . . . 11 V CA . 52727 1 37 . 1 . 1 31 31 VAL N N 15 121.887 0.300 . 1 . . . . . 11 V N . 52727 1 38 . 1 . 1 32 32 ASP H H 1 7.848 0.025 . 1 . . . . . 12 D HN . 52727 1 39 . 1 . 1 32 32 ASP CA C 13 57.229 0.200 . 1 . . . . . 12 D CA . 52727 1 40 . 1 . 1 32 32 ASP N N 15 122.853 0.300 . 1 . . . . . 12 D N . 52727 1 41 . 1 . 1 33 33 LEU H H 1 7.659 0.025 . 1 . . . . . 13 L HN . 52727 1 42 . 1 . 1 33 33 LEU CA C 13 55.488 0.200 . 1 . . . . . 13 L CA . 52727 1 43 . 1 . 1 33 33 LEU N N 15 119.030 0.300 . 1 . . . . . 13 L N . 52727 1 44 . 1 . 1 34 34 GLY H H 1 8.046 0.025 . 1 . . . . . 14 G HN . 52727 1 45 . 1 . 1 34 34 GLY CA C 13 44.996 0.200 . 1 . . . . . 14 G CA . 52727 1 46 . 1 . 1 34 34 GLY N N 15 107.037 0.300 . 1 . . . . . 14 G N . 52727 1 47 . 1 . 1 35 35 ILE H H 1 8.001 0.025 . 1 . . . . . 15 I HN . 52727 1 48 . 1 . 1 35 35 ILE N N 15 124.873 0.300 . 1 . . . . . 15 I N . 52727 1 49 . 1 . 1 36 36 PRO CA C 13 62.994 0.200 . 1 . . . . . 16 P CA . 52727 1 50 . 1 . 1 37 37 GLU H H 1 8.884 0.025 . 1 . . . . . 17 E HN . 52727 1 51 . 1 . 1 37 37 GLU CA C 13 60.218 0.200 . 1 . . . . . 17 E CA . 52727 1 52 . 1 . 1 37 37 GLU N N 15 124.172 0.300 . 1 . . . . . 17 E N . 52727 1 53 . 1 . 1 38 38 GLN H H 1 9.014 0.025 . 1 . . . . . 18 Q HN . 52727 1 54 . 1 . 1 38 38 GLN CA C 13 57.960 0.200 . 1 . . . . . 18 Q CA . 52727 1 55 . 1 . 1 38 38 GLN N N 15 115.755 0.300 . 1 . . . . . 18 Q N . 52727 1 56 . 1 . 1 39 39 GLU H H 1 7.796 0.025 . 1 . . . . . 19 E HN . 52727 1 57 . 1 . 1 39 39 GLU CA C 13 56.031 0.200 . 1 . . . . . 19 E CA . 52727 1 58 . 1 . 1 39 39 GLU N N 15 116.428 0.300 . 1 . . . . . 19 E N . 52727 1 59 . 1 . 1 40 40 ILE H H 1 7.450 0.025 . 1 . . . . . 20 I HN . 52727 1 60 . 1 . 1 40 40 ILE CA C 13 62.430 0.200 . 1 . . . . . 20 I CA . 52727 1 61 . 1 . 1 40 40 ILE N N 15 119.719 0.300 . 1 . . . . . 20 I N . 52727 1 62 . 1 . 1 41 41 THR H H 1 7.059 0.025 . 1 . . . . . 21 T HN . 52727 1 63 . 1 . 1 41 41 THR CA C 13 58.807 0.200 . 1 . . . . . 21 T CA . 52727 1 64 . 1 . 1 41 41 THR N N 15 118.106 0.300 . 1 . . . . . 21 T N . 52727 1 65 . 1 . 1 42 42 GLU H H 1 9.164 0.025 . 1 . . . . . 22 E HN . 52727 1 66 . 1 . 1 42 42 GLU CA C 13 60.200 0.200 . 1 . . . . . 22 E CA . 52727 1 67 . 1 . 1 42 42 GLU N N 15 119.748 0.300 . 1 . . . . . 22 E N . 52727 1 68 . 1 . 1 43 43 THR H H 1 7.456 0.025 . 1 . . . . . 23 T HN . 52727 1 69 . 1 . 1 43 43 THR CA C 13 61.141 0.200 . 1 . . . . . 23 T CA . 52727 1 70 . 1 . 1 43 43 THR N N 15 103.301 0.300 . 1 . . . . . 23 T N . 52727 1 71 . 1 . 1 44 44 ALA H H 1 7.524 0.025 . 1 . . . . . 24 A HN . 52727 1 72 . 1 . 1 44 44 ALA CA C 13 52.860 0.200 . 1 . . . . . 24 A CA . 52727 1 73 . 1 . 1 44 44 ALA N N 15 126.321 0.300 . 1 . . . . . 24 A N . 52727 1 74 . 1 . 1 45 45 LEU H H 1 9.778 0.025 . 1 . . . . . 25 L HN . 52727 1 75 . 1 . 1 45 45 LEU CA C 13 54.413 0.200 . 1 . . . . . 25 L CA . 52727 1 76 . 1 . 1 45 45 LEU N N 15 123.768 0.300 . 1 . . . . . 25 L N . 52727 1 77 . 1 . 1 46 46 LEU H H 1 8.798 0.025 . 1 . . . . . 26 L HN . 52727 1 78 . 1 . 1 46 46 LEU CA C 13 58.977 0.200 . 1 . . . . . 26 L CA . 52727 1 79 . 1 . 1 46 46 LEU N N 15 124.437 0.300 . 1 . . . . . 26 L N . 52727 1 80 . 1 . 1 47 47 ARG H H 1 10.452 0.025 . 1 . . . . . 27 R HN . 52727 1 81 . 1 . 1 47 47 ARG CA C 13 57.706 0.200 . 1 . . . . . 27 R CA . 52727 1 82 . 1 . 1 47 47 ARG N N 15 116.451 0.300 . 1 . . . . . 27 R N . 52727 1 83 . 1 . 1 48 48 LYS H H 1 9.536 0.025 . 1 . . . . . 28 K HN . 52727 1 84 . 1 . 1 48 48 LYS CA C 13 60.200 0.200 . 1 . . . . . 28 K CA . 52727 1 85 . 1 . 1 48 48 LYS N N 15 121.177 0.300 . 1 . . . . . 28 K N . 52727 1 86 . 1 . 1 49 49 ASP H H 1 7.329 0.025 . 1 . . . . . 29 D HN . 52727 1 87 . 1 . 1 49 49 ASP CA C 13 56.248 0.200 . 1 . . . . . 29 D CA . 52727 1 88 . 1 . 1 49 49 ASP N N 15 112.475 0.300 . 1 . . . . . 29 D N . 52727 1 89 . 1 . 1 50 50 LEU H H 1 7.894 0.025 . 1 . . . . . 30 L HN . 52727 1 90 . 1 . 1 50 50 LEU CA C 13 55.448 0.200 . 1 . . . . . 30 L CA . 52727 1 91 . 1 . 1 50 50 LEU N N 15 116.174 0.300 . 1 . . . . . 30 L N . 52727 1 92 . 1 . 1 51 51 GLY H H 1 7.389 0.025 . 1 . . . . . 31 G HN . 52727 1 93 . 1 . 1 51 51 GLY N N 15 106.617 0.300 . 1 . . . . . 31 G N . 52727 1 94 . 1 . 1 52 52 LEU CA C 13 55.166 0.200 . 1 . . . . . 32 L CA . 52727 1 95 . 1 . 1 53 53 ASP H H 1 9.170 0.025 . 1 . . . . . 33 D HN . 52727 1 96 . 1 . 1 53 53 ASP N N 15 124.168 0.300 . 1 . . . . . 33 D N . 52727 1 97 . 1 . 1 54 54 SER CA C 13 57.801 0.200 . 1 . . . . . 34 S CA . 52727 1 98 . 1 . 1 55 55 LEU H H 1 8.649 0.025 . 1 . . . . . 35 L HN . 52727 1 99 . 1 . 1 55 55 LEU CA C 13 61.706 0.200 . 1 . . . . . 35 L CA . 52727 1 100 . 1 . 1 55 55 LEU N N 15 120.252 0.300 . 1 . . . . . 35 L N . 52727 1 101 . 1 . 1 56 56 GLU H H 1 8.326 0.025 . 1 . . . . . 36 E HN . 52727 1 102 . 1 . 1 56 56 GLU CA C 13 59.447 0.200 . 1 . . . . . 36 E CA . 52727 1 103 . 1 . 1 56 56 GLU N N 15 122.673 0.300 . 1 . . . . . 36 E N . 52727 1 104 . 1 . 1 57 57 THR H H 1 8.360 0.025 . 1 . . . . . 37 T HN . 52727 1 105 . 1 . 1 57 57 THR CA C 13 66.411 0.200 . 1 . . . . . 37 T CA . 52727 1 106 . 1 . 1 57 57 THR N N 15 110.568 0.300 . 1 . . . . . 37 T N . 52727 1 107 . 1 . 1 58 58 VAL H H 1 7.782 0.025 . 1 . . . . . 38 V HN . 52727 1 108 . 1 . 1 58 58 VAL CA C 13 66.740 0.200 . 1 . . . . . 38 V CA . 52727 1 109 . 1 . 1 58 58 VAL N N 15 124.247 0.300 . 1 . . . . . 38 V N . 52727 1 110 . 1 . 1 59 59 ASP H H 1 7.606 0.025 . 1 . . . . . 39 D HN . 52727 1 111 . 1 . 1 59 59 ASP CA C 13 57.895 0.200 . 1 . . . . . 39 D CA . 52727 1 112 . 1 . 1 59 59 ASP N N 15 120.686 0.300 . 1 . . . . . 39 D N . 52727 1 113 . 1 . 1 60 60 ILE H H 1 8.218 0.025 . 1 . . . . . 40 I HN . 52727 1 114 . 1 . 1 60 60 ILE CA C 13 65.658 0.200 . 1 . . . . . 40 I CA . 52727 1 115 . 1 . 1 60 60 ILE N N 15 121.762 0.300 . 1 . . . . . 40 I N . 52727 1 116 . 1 . 1 61 61 SER H H 1 8.241 0.025 . 1 . . . . . 41 S HN . 52727 1 117 . 1 . 1 61 61 SER CA C 13 63.211 0.200 . 1 . . . . . 41 S CA . 52727 1 118 . 1 . 1 61 61 SER N N 15 116.742 0.300 . 1 . . . . . 41 S N . 52727 1 119 . 1 . 1 62 62 LEU H H 1 8.818 0.025 . 1 . . . . . 42 L HN . 52727 1 120 . 1 . 1 62 62 LEU CA C 13 58.130 0.200 . 1 . . . . . 42 L CA . 52727 1 121 . 1 . 1 62 62 LEU N N 15 123.625 0.300 . 1 . . . . . 42 L N . 52727 1 122 . 1 . 1 63 63 GLY H H 1 8.485 0.025 . 1 . . . . . 43 G HN . 52727 1 123 . 1 . 1 63 63 GLY CA C 13 47.393 0.200 . 1 . . . . . 43 G CA . 52727 1 124 . 1 . 1 63 63 GLY N N 15 109.415 0.300 . 1 . . . . . 43 G N . 52727 1 125 . 1 . 1 64 64 LEU H H 1 8.703 0.025 . 1 . . . . . 44 L HN . 52727 1 126 . 1 . 1 64 64 LEU CA C 13 57.848 0.200 . 1 . . . . . 44 L CA . 52727 1 127 . 1 . 1 64 64 LEU N N 15 123.014 0.300 . 1 . . . . . 44 L N . 52727 1 128 . 1 . 1 65 65 LYS H H 1 8.363 0.025 . 1 . . . . . 45 K HN . 52727 1 129 . 1 . 1 65 65 LYS CA C 13 59.589 0.200 . 1 . . . . . 45 K CA . 52727 1 130 . 1 . 1 65 65 LYS N N 15 123.708 0.300 . 1 . . . . . 45 K N . 52727 1 131 . 1 . 1 66 66 ARG H H 1 8.366 0.025 . 1 . . . . . 46 R HN . 52727 1 132 . 1 . 1 66 66 ARG CA C 13 59.384 0.200 . 1 . . . . . 46 R CA . 52727 1 133 . 1 . 1 66 66 ARG N N 15 119.869 0.300 . 1 . . . . . 46 R N . 52727 1 134 . 1 . 1 67 67 ARG H H 1 7.510 0.025 . 1 . . . . . 47 R HN . 52727 1 135 . 1 . 1 67 67 ARG CA C 13 57.518 0.200 . 1 . . . . . 47 R CA . 52727 1 136 . 1 . 1 67 67 ARG N N 15 115.046 0.300 . 1 . . . . . 47 R N . 52727 1 137 . 1 . 1 68 68 PHE H H 1 8.477 0.025 . 1 . . . . . 48 F HN . 52727 1 138 . 1 . 1 68 68 PHE CA C 13 57.785 0.200 . 1 . . . . . 48 F CA . 52727 1 139 . 1 . 1 68 68 PHE N N 15 112.689 0.300 . 1 . . . . . 48 F N . 52727 1 140 . 1 . 1 69 69 GLY H H 1 8.579 0.025 . 1 . . . . . 49 G HN . 52727 1 141 . 1 . 1 69 69 GLY CA C 13 46.462 0.200 . 1 . . . . . 49 G CA . 52727 1 142 . 1 . 1 69 69 GLY N N 15 108.953 0.300 . 1 . . . . . 49 G N . 52727 1 143 . 1 . 1 70 70 VAL H H 1 6.728 0.025 . 1 . . . . . 50 V HN . 52727 1 144 . 1 . 1 70 70 VAL N N 15 108.555 0.300 . 1 . . . . . 50 V N . 52727 1 145 . 1 . 1 71 71 ASN CA C 13 51.872 0.200 . 1 . . . . . 51 N CA . 52727 1 146 . 1 . 1 72 72 VAL H H 1 8.907 0.025 . 1 . . . . . 52 V HN . 52727 1 147 . 1 . 1 72 72 VAL N N 15 120.440 0.300 . 1 . . . . . 52 V N . 52727 1 148 . 1 . 1 73 73 LYS CA C 13 55.551 0.200 . 1 . . . . . 53 K CA . 52727 1 149 . 1 . 1 74 74 LEU H H 1 8.473 0.025 . 1 . . . . . 54 L HN . 52727 1 150 . 1 . 1 74 74 LEU N N 15 124.438 0.300 . 1 . . . . . 54 L N . 52727 1 151 . 1 . 1 78 78 LYS CA C 13 56.483 0.200 . 1 . . . . . 58 K CA . 52727 1 152 . 1 . 1 79 79 ASP H H 1 8.296 0.025 . 1 . . . . . 59 D HN . 52727 1 153 . 1 . 1 79 79 ASP CA C 13 53.754 0.200 . 1 . . . . . 59 D CA . 52727 1 154 . 1 . 1 79 79 ASP N N 15 120.005 0.300 . 1 . . . . . 59 D N . 52727 1 155 . 1 . 1 80 80 MET H H 1 8.832 0.025 . 1 . . . . . 60 M HN . 52727 1 156 . 1 . 1 80 80 MET CA C 13 55.119 0.200 . 1 . . . . . 60 M CA . 52727 1 157 . 1 . 1 80 80 MET N N 15 119.961 0.300 . 1 . . . . . 60 M N . 52727 1 158 . 1 . 1 81 81 THR H H 1 9.118 0.025 . 1 . . . . . 61 T HN . 52727 1 159 . 1 . 1 81 81 THR CA C 13 60.012 0.200 . 1 . . . . . 61 T CA . 52727 1 160 . 1 . 1 81 81 THR N N 15 112.028 0.300 . 1 . . . . . 61 T N . 52727 1 161 . 1 . 1 82 82 LEU H H 1 8.254 0.025 . 1 . . . . . 62 L HN . 52727 1 162 . 1 . 1 82 82 LEU CA C 13 58.682 0.200 . 1 . . . . . 62 L CA . 52727 1 163 . 1 . 1 82 82 LEU N N 15 118.366 0.300 . 1 . . . . . 62 L N . 52727 1 164 . 1 . 1 83 83 LYS H H 1 8.702 0.025 . 1 . . . . . 63 K HN . 52727 1 165 . 1 . 1 83 83 LYS CA C 13 60.140 0.200 . 1 . . . . . 63 K CA . 52727 1 166 . 1 . 1 83 83 LYS N N 15 121.128 0.300 . 1 . . . . . 63 K N . 52727 1 167 . 1 . 1 84 84 ASP H H 1 8.037 0.025 . 1 . . . . . 64 D HN . 52727 1 168 . 1 . 1 84 84 ASP CA C 13 59.247 0.200 . 1 . . . . . 64 D CA . 52727 1 169 . 1 . 1 84 84 ASP N N 15 120.415 0.300 . 1 . . . . . 64 D N . 52727 1 170 . 1 . 1 85 85 VAL H H 1 8.122 0.025 . 1 . . . . . 65 V HN . 52727 1 171 . 1 . 1 85 85 VAL CA C 13 66.982 0.200 . 1 . . . . . 65 V CA . 52727 1 172 . 1 . 1 85 85 VAL N N 15 121.445 0.300 . 1 . . . . . 65 V N . 52727 1 173 . 1 . 1 86 86 CYS H H 1 8.360 0.025 . 1 . . . . . 66 C HN . 52727 1 174 . 1 . 1 86 86 CYS CA C 13 63.924 0.200 . 1 . . . . . 66 C CA . 52727 1 175 . 1 . 1 86 86 CYS N N 15 118.323 0.300 . 1 . . . . . 66 C N . 52727 1 176 . 1 . 1 87 87 GLU H H 1 8.419 0.025 . 1 . . . . . 67 E HN . 52727 1 177 . 1 . 1 87 87 GLU CA C 13 59.254 0.200 . 1 . . . . . 67 E CA . 52727 1 178 . 1 . 1 87 87 GLU N N 15 119.059 0.300 . 1 . . . . . 67 E N . 52727 1 179 . 1 . 1 88 88 MET H H 1 8.121 0.025 . 1 . . . . . 68 M HN . 52727 1 180 . 1 . 1 88 88 MET CA C 13 59.501 0.200 . 1 . . . . . 68 M CA . 52727 1 181 . 1 . 1 88 88 MET N N 15 120.683 0.300 . 1 . . . . . 68 M N . 52727 1 182 . 1 . 1 89 89 VAL H H 1 8.417 0.025 . 1 . . . . . 69 V HN . 52727 1 183 . 1 . 1 89 89 VAL CA C 13 66.700 0.200 . 1 . . . . . 69 V CA . 52727 1 184 . 1 . 1 89 89 VAL N N 15 120.767 0.300 . 1 . . . . . 69 V N . 52727 1 185 . 1 . 1 90 90 ASN H H 1 8.718 0.025 . 1 . . . . . 70 N HN . 52727 1 186 . 1 . 1 90 90 ASN CA C 13 56.759 0.200 . 1 . . . . . 70 N CA . 52727 1 187 . 1 . 1 90 90 ASN N N 15 118.328 0.300 . 1 . . . . . 70 N N . 52727 1 188 . 1 . 1 91 91 SER H H 1 8.464 0.025 . 1 . . . . . 71 S HN . 52727 1 189 . 1 . 1 91 91 SER CA C 13 61.692 0.200 . 1 . . . . . 71 S CA . 52727 1 190 . 1 . 1 91 91 SER N N 15 115.745 0.300 . 1 . . . . . 71 S N . 52727 1 191 . 1 . 1 92 92 ALA H H 1 7.850 0.025 . 1 . . . . . 72 A HN . 52727 1 192 . 1 . 1 92 92 ALA CA C 13 54.775 0.200 . 1 . . . . . 72 A CA . 52727 1 193 . 1 . 1 92 92 ALA N N 15 125.364 0.300 . 1 . . . . . 72 A N . 52727 1 194 . 1 . 1 93 93 ILE H H 1 8.570 0.025 . 1 . . . . . 73 I HN . 52727 1 195 . 1 . 1 93 93 ILE CA C 13 65.126 0.200 . 1 . . . . . 73 I CA . 52727 1 196 . 1 . 1 93 93 ILE N N 15 120.189 0.300 . 1 . . . . . 73 I N . 52727 1 197 . 1 . 1 94 94 ALA H H 1 7.981 0.025 . 1 . . . . . 74 A HN . 52727 1 198 . 1 . 1 94 94 ALA CA C 13 54.372 0.200 . 1 . . . . . 74 A CA . 52727 1 199 . 1 . 1 94 94 ALA N N 15 122.554 0.300 . 1 . . . . . 74 A N . 52727 1 200 . 1 . 1 95 95 ALA H H 1 7.801 0.025 . 1 . . . . . 75 A HN . 52727 1 201 . 1 . 1 95 95 ALA CA C 13 53.549 0.200 . 1 . . . . . 75 A CA . 52727 1 202 . 1 . 1 95 95 ALA N N 15 119.407 0.300 . 1 . . . . . 75 A N . 52727 1 203 . 1 . 1 96 96 THR H H 1 7.812 0.025 . 1 . . . . . 76 T HN . 52727 1 204 . 1 . 1 96 96 THR CA C 13 62.776 0.200 . 1 . . . . . 76 T CA . 52727 1 205 . 1 . 1 96 96 THR N N 15 110.849 0.300 . 1 . . . . . 76 T N . 52727 1 206 . 1 . 1 97 97 ALA H H 1 8.003 0.025 . 1 . . . . . 77 A HN . 52727 1 207 . 1 . 1 97 97 ALA CA C 13 52.976 0.200 . 1 . . . . . 77 A CA . 52727 1 208 . 1 . 1 97 97 ALA N N 15 125.819 0.300 . 1 . . . . . 77 A N . 52727 1 209 . 1 . 1 98 98 THR H H 1 8.106 0.025 . 1 . . . . . 78 T HN . 52727 1 210 . 1 . 1 98 98 THR CA C 13 61.723 0.200 . 1 . . . . . 78 T CA . 52727 1 211 . 1 . 1 98 98 THR N N 15 112.741 0.300 . 1 . . . . . 78 T N . 52727 1 212 . 1 . 1 99 99 ALA H H 1 8.331 0.025 . 1 . . . . . 79 A HN . 52727 1 213 . 1 . 1 99 99 ALA CA C 13 52.589 0.200 . 1 . . . . . 79 A CA . 52727 1 214 . 1 . 1 99 99 ALA N N 15 127.416 0.300 . 1 . . . . . 79 A N . 52727 1 215 . 1 . 1 100 100 THR H H 1 7.902 0.025 . 1 . . . . . 80 T HN . 52727 1 216 . 1 . 1 100 100 THR N N 15 119.023 0.300 . 1 . . . . . 80 T N . 52727 1 stop_ save_