data_51739 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51739 _Entry.Title ; Backbone 1H, 13C and 15N assignments of the apo-acyl carrier protein of Pseudomonas aeruginosa ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2022-12-14 _Entry.Accession_date 2022-12-14 _Entry.Last_release_date 2022-12-15 _Entry.Original_release_date 2022-12-15 _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 Lisa Warner . R. . 0000-0002-7542-0144 51739 2 Rajesh Nagarajan . . . 0000-0001-5548-9972 51739 3 Madison Rizzo . . . . 51739 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Integrative Structural Biology Lab; LWarner Group; Department of Chemsitry and Biochemistry; Boise State University' . 51739 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51739 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 230 51739 '15N chemical shifts' 77 51739 '1H chemical shifts' 77 51739 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 . . 2023-12-19 . original BMRB . 51739 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51739 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 37421542 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Backbone 1H, 13C and 15N assignments of the apo-acyl carrier protein (ACP1) of Pseudomonas aeruginosa ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biomol. NMR Assignm.' _Citation.Journal_name_full 'Biomolecular NMR assignments' _Citation.Journal_volume 17 _Citation.Journal_issue 2 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1874-270X _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 183 _Citation.Page_last 188 _Citation.Year 2023 _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 Madison Rizzo M. . . . 51739 1 2 Eric Baggs E. . . . 51739 1 3 'Abu Sayeed' Chowdhury A. S. . . 51739 1 4 Rajesh Nagarajan R. . . . 51739 1 5 'Lisa Rose' Warner L. R. . . 51739 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Acyl carrier protein (ACP)' 51739 1 'N-acyl-L-homoserine lactone synthases' 51739 1 'Pseudomonas aeruginosa' 51739 1 RhlI 51739 1 'nuclear magnetic resonance' 51739 1 'quorum sensing' 51739 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51739 _Assembly.ID 1 _Assembly.Name apo-ACP1 _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 no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details 'Slow exchange was observe.' _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 apo-ACP1 1 $entity_1 . . yes native no no . . . 51739 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51739 _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 ; MKHHHHHHMDDIETRVRKLV AARFGVEECDIRLDSDFRND FGAESLEVVELVMALEAEFG VEIADDDAERIETVRQAIDY LEEAVPT ; _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 87 _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 -7 MET . 51739 1 2 -6 LYS . 51739 1 3 -5 HIS . 51739 1 4 -4 HIS . 51739 1 5 -3 HIS . 51739 1 6 -2 HIS . 51739 1 7 -1 HIS . 51739 1 8 0 HIS . 51739 1 9 1 MET . 51739 1 10 2 ASP . 51739 1 11 3 ASP . 51739 1 12 4 ILE . 51739 1 13 5 GLU . 51739 1 14 6 THR . 51739 1 15 7 ARG . 51739 1 16 8 VAL . 51739 1 17 9 ARG . 51739 1 18 10 LYS . 51739 1 19 11 LEU . 51739 1 20 12 VAL . 51739 1 21 13 ALA . 51739 1 22 14 ALA . 51739 1 23 15 ARG . 51739 1 24 16 PHE . 51739 1 25 17 GLY . 51739 1 26 18 VAL . 51739 1 27 19 GLU . 51739 1 28 20 GLU . 51739 1 29 21 CYS . 51739 1 30 22 ASP . 51739 1 31 23 ILE . 51739 1 32 24 ARG . 51739 1 33 25 LEU . 51739 1 34 26 ASP . 51739 1 35 27 SER . 51739 1 36 28 ASP . 51739 1 37 29 PHE . 51739 1 38 30 ARG . 51739 1 39 31 ASN . 51739 1 40 32 ASP . 51739 1 41 33 PHE . 51739 1 42 34 GLY . 51739 1 43 35 ALA . 51739 1 44 36 GLU . 51739 1 45 37 SER . 51739 1 46 38 LEU . 51739 1 47 39 GLU . 51739 1 48 40 VAL . 51739 1 49 41 VAL . 51739 1 50 42 GLU . 51739 1 51 43 LEU . 51739 1 52 44 VAL . 51739 1 53 45 MET . 51739 1 54 46 ALA . 51739 1 55 47 LEU . 51739 1 56 48 GLU . 51739 1 57 49 ALA . 51739 1 58 50 GLU . 51739 1 59 51 PHE . 51739 1 60 52 GLY . 51739 1 61 53 VAL . 51739 1 62 54 GLU . 51739 1 63 55 ILE . 51739 1 64 56 ALA . 51739 1 65 57 ASP . 51739 1 66 58 ASP . 51739 1 67 59 ASP . 51739 1 68 60 ALA . 51739 1 69 61 GLU . 51739 1 70 62 ARG . 51739 1 71 63 ILE . 51739 1 72 64 GLU . 51739 1 73 65 THR . 51739 1 74 66 VAL . 51739 1 75 67 ARG . 51739 1 76 68 GLN . 51739 1 77 69 ALA . 51739 1 78 70 ILE . 51739 1 79 71 ASP . 51739 1 80 72 TYR . 51739 1 81 73 LEU . 51739 1 82 74 GLU . 51739 1 83 75 GLU . 51739 1 84 76 ALA . 51739 1 85 77 VAL . 51739 1 86 78 PRO . 51739 1 87 79 THR . 51739 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 51739 1 . LYS 2 2 51739 1 . HIS 3 3 51739 1 . HIS 4 4 51739 1 . HIS 5 5 51739 1 . HIS 6 6 51739 1 . HIS 7 7 51739 1 . HIS 8 8 51739 1 . MET 9 9 51739 1 . ASP 10 10 51739 1 . ASP 11 11 51739 1 . ILE 12 12 51739 1 . GLU 13 13 51739 1 . THR 14 14 51739 1 . ARG 15 15 51739 1 . VAL 16 16 51739 1 . ARG 17 17 51739 1 . LYS 18 18 51739 1 . LEU 19 19 51739 1 . VAL 20 20 51739 1 . ALA 21 21 51739 1 . ALA 22 22 51739 1 . ARG 23 23 51739 1 . PHE 24 24 51739 1 . GLY 25 25 51739 1 . VAL 26 26 51739 1 . GLU 27 27 51739 1 . GLU 28 28 51739 1 . CYS 29 29 51739 1 . ASP 30 30 51739 1 . ILE 31 31 51739 1 . ARG 32 32 51739 1 . LEU 33 33 51739 1 . ASP 34 34 51739 1 . SER 35 35 51739 1 . ASP 36 36 51739 1 . PHE 37 37 51739 1 . ARG 38 38 51739 1 . ASN 39 39 51739 1 . ASP 40 40 51739 1 . PHE 41 41 51739 1 . GLY 42 42 51739 1 . ALA 43 43 51739 1 . GLU 44 44 51739 1 . SER 45 45 51739 1 . LEU 46 46 51739 1 . GLU 47 47 51739 1 . VAL 48 48 51739 1 . VAL 49 49 51739 1 . GLU 50 50 51739 1 . LEU 51 51 51739 1 . VAL 52 52 51739 1 . MET 53 53 51739 1 . ALA 54 54 51739 1 . LEU 55 55 51739 1 . GLU 56 56 51739 1 . ALA 57 57 51739 1 . GLU 58 58 51739 1 . PHE 59 59 51739 1 . GLY 60 60 51739 1 . VAL 61 61 51739 1 . GLU 62 62 51739 1 . ILE 63 63 51739 1 . ALA 64 64 51739 1 . ASP 65 65 51739 1 . ASP 66 66 51739 1 . ASP 67 67 51739 1 . ALA 68 68 51739 1 . GLU 69 69 51739 1 . ARG 70 70 51739 1 . ILE 71 71 51739 1 . GLU 72 72 51739 1 . THR 73 73 51739 1 . VAL 74 74 51739 1 . ARG 75 75 51739 1 . GLN 76 76 51739 1 . ALA 77 77 51739 1 . ILE 78 78 51739 1 . ASP 79 79 51739 1 . TYR 80 80 51739 1 . LEU 81 81 51739 1 . GLU 82 82 51739 1 . GLU 83 83 51739 1 . ALA 84 84 51739 1 . VAL 85 85 51739 1 . PRO 86 86 51739 1 . THR 87 87 51739 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 51739 _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 . 287 organism . 'Pseudomonas aeruginosa' 'Pseudomonas aeruginosa' . . Bacteria . Pseudomonas aeruginosa . . . . . . . . . . . . . 51739 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 51739 _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 . . pD441-NH . . . 51739 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51739 _Sample.ID 1 _Sample.Name '13C, 15n apo-ACP1' _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 40 mM PO4, pH 6.5 1 mM EDTA 1.25 mM DTT 0.025 mM TSP 0.1X Thermo scientific Halt(tm) protease inhibitor cocktail ; _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 apo-ACP1 '[U-98% 13C; U-98% 15N]' . . 1 $entity_1 . . 0.9 . . mM . . . . 51739 1 2 PO4 'natural abundance' . . . . . . 40 . . mM . . . . 51739 1 3 EDTA 'natural abundance' . . . . . . 1 . . mM . . . . 51739 1 4 DTT 'natural abundance' . . . . . . 1.25 . . mM . . . . 51739 1 5 TSP 'natural abundance' . . . . . . 0.025 . . mM . . . . 51739 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 51739 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'Solution for backbone assignment spectra' _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' 40 . mM 51739 1 pH 6.5 . pH 51739 1 pressure 1 . atm 51739 1 temperature 298 . K 51739 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51739 _Software.ID 1 _Software.Type . _Software.Name NMRPipe _Software.Version 'Version 11.1' _Software.DOI . _Software.Details 'Rev 2022.214.10.43 64-bit; Run on NMRBox' loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 51739 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 51739 _Software.ID 2 _Software.Type . _Software.Name TOPSPIN _Software.Version 3.6.2 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 51739 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 51739 _Software.ID 3 _Software.Type . _Software.Name CcpNMR _Software.Version 2.5.2 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 51739 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 51739 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Boise State 600 MHz' _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 51739 _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' yes no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51739 1 2 '3D HNCO' yes no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51739 1 3 '3D HNCA' yes no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51739 1 4 '3D HNCACB' yes no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51739 1 5 '3D CBCA(CO)NH' yes no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51739 1 stop_ loop_ _Experiment_file.Experiment_ID _Experiment_file.Experiment_name _Experiment_file.Name _Experiment_file.Type _Experiment_file.Content _Experiment_file.Directory_path _Experiment_file.Details _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 '2D 1H-15N HSQC' apoACP1_hsqc.tar.gz . 'NMR experiment directory' . . 51739 1 2 '3D HNCO' apoACP1_hnco.tar.gz . 'NMR experiment directory' . . 51739 1 3 '3D HNCA' apoACP1_hnca.tar.gz . 'NMR experiment directory' . . 51739 1 4 '3D HNCACB' apoACP1_hncacb.tar.gz . 'NMR experiment directory' . . 51739 1 5 '3D CBCA(CO)NH' apoACP1_cbcaconh.tar.gz . 'NMR experiment directory' . . 51739 1 stop_ save_ save_computing_platform_1 _Computing_platform.Sf_category computing_platform _Computing_platform.Sf_framecode computing_platform_1 _Computing_platform.Entry_ID 51739 _Computing_platform.ID 1 _Computing_platform.Name NMRbox _Computing_platform.Reference_ID . _Computing_platform.Site virtual _Computing_platform.Site_reference_ID . _Computing_platform.Details . 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 51739 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'Referencing for apo-ACP1' _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 TSP 'methyl protons' . . . . ppm 0 internal indirect 0.2514502 . . . . . 51739 1 H 1 TSP 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . 51739 1 N 15 TSP 'methyl protons' . . . . ppm 0 internal indirect 0.101329121 . . . . . 51739 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 51739 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'Backbone HN, N, CA, CB, and CO for apo-ACP1' _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' . . . 51739 1 2 '3D HNCO' . . . 51739 1 3 '3D HNCA' . . . 51739 1 4 '3D HNCACB' . . . 51739 1 5 '3D CBCA(CO)NH' . . . 51739 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 . . 51739 1 2 $software_2 . . 51739 1 3 $software_3 . . 51739 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 9 9 MET C C 13 176.038 0.000 . 1 . . . . . 1 MET C . 51739 1 2 . 1 . 1 9 9 MET CA C 13 55.938 0.068 . 1 . . . . . 1 MET CA . 51739 1 3 . 1 . 1 10 10 ASP H H 1 8.508 0.002 . 1 . . . . . 2 ASP H . 51739 1 4 . 1 . 1 10 10 ASP C C 13 176.480 0.000 . 1 . . . . . 2 ASP C . 51739 1 5 . 1 . 1 10 10 ASP CA C 13 54.850 0.014 . 1 . . . . . 2 ASP CA . 51739 1 6 . 1 . 1 10 10 ASP CB C 13 41.180 0.013 . 1 . . . . . 2 ASP CB . 51739 1 7 . 1 . 1 10 10 ASP N N 15 121.076 0.027 . 1 . . . . . 2 ASP N . 51739 1 8 . 1 . 1 11 11 ASP H H 1 8.375 0.002 . 1 . . . . . 3 ASP H . 51739 1 9 . 1 . 1 11 11 ASP C C 13 177.918 0.000 . 1 . . . . . 3 ASP C . 51739 1 10 . 1 . 1 11 11 ASP CA C 13 55.421 0.042 . 1 . . . . . 3 ASP CA . 51739 1 11 . 1 . 1 11 11 ASP CB C 13 41.384 0.071 . 1 . . . . . 3 ASP CB . 51739 1 12 . 1 . 1 11 11 ASP N N 15 119.885 0.017 . 1 . . . . . 3 ASP N . 51739 1 13 . 1 . 1 12 12 ILE H H 1 8.000 0.004 . 1 . . . . . 4 ILE H . 51739 1 14 . 1 . 1 12 12 ILE C C 13 177.525 0.000 . 1 . . . . . 4 ILE C . 51739 1 15 . 1 . 1 12 12 ILE CA C 13 65.910 0.044 . 1 . . . . . 4 ILE CA . 51739 1 16 . 1 . 1 12 12 ILE CB C 13 37.357 0.042 . 1 . . . . . 4 ILE CB . 51739 1 17 . 1 . 1 12 12 ILE N N 15 119.254 0.061 . 1 . . . . . 4 ILE N . 51739 1 18 . 1 . 1 13 13 GLU H H 1 8.699 0.002 . 1 . . . . . 5 GLU H . 51739 1 19 . 1 . 1 13 13 GLU C C 13 178.176 0.000 . 1 . . . . . 5 GLU C . 51739 1 20 . 1 . 1 13 13 GLU CA C 13 60.551 0.059 . 1 . . . . . 5 GLU CA . 51739 1 21 . 1 . 1 13 13 GLU CB C 13 28.862 0.008 . 1 . . . . . 5 GLU CB . 51739 1 22 . 1 . 1 13 13 GLU N N 15 119.725 0.019 . 1 . . . . . 5 GLU N . 51739 1 23 . 1 . 1 14 14 THR H H 1 8.239 0.002 . 1 . . . . . 6 THR H . 51739 1 24 . 1 . 1 14 14 THR C C 13 176.601 0.000 . 1 . . . . . 6 THR C . 51739 1 25 . 1 . 1 14 14 THR CA C 13 66.938 0.054 . 1 . . . . . 6 THR CA . 51739 1 26 . 1 . 1 14 14 THR CB C 13 68.758 0.043 . 1 . . . . . 6 THR CB . 51739 1 27 . 1 . 1 14 14 THR N N 15 114.969 0.009 . 1 . . . . . 6 THR N . 51739 1 28 . 1 . 1 15 15 ARG H H 1 8.049 0.002 . 1 . . . . . 7 ARG H . 51739 1 29 . 1 . 1 15 15 ARG C C 13 179.632 0.000 . 1 . . . . . 7 ARG C . 51739 1 30 . 1 . 1 15 15 ARG CA C 13 59.968 0.067 . 1 . . . . . 7 ARG CA . 51739 1 31 . 1 . 1 15 15 ARG CB C 13 32.108 0.029 . 1 . . . . . 7 ARG CB . 51739 1 32 . 1 . 1 15 15 ARG N N 15 120.498 0.032 . 1 . . . . . 7 ARG N . 51739 1 33 . 1 . 1 16 16 VAL H H 1 9.001 0.003 . 1 . . . . . 8 VAL H . 51739 1 34 . 1 . 1 16 16 VAL C C 13 177.602 0.000 . 1 . . . . . 8 VAL C . 51739 1 35 . 1 . 1 16 16 VAL CA C 13 67.814 0.035 . 1 . . . . . 8 VAL CA . 51739 1 36 . 1 . 1 16 16 VAL CB C 13 31.422 0.034 . 1 . . . . . 8 VAL CB . 51739 1 37 . 1 . 1 16 16 VAL N N 15 119.792 0.017 . 1 . . . . . 8 VAL N . 51739 1 38 . 1 . 1 17 17 ARG H H 1 8.650 0.002 . 1 . . . . . 9 ARG H . 51739 1 39 . 1 . 1 17 17 ARG C C 13 177.970 0.000 . 1 . . . . . 9 ARG C . 51739 1 40 . 1 . 1 17 17 ARG CA C 13 61.429 0.039 . 1 . . . . . 9 ARG CA . 51739 1 41 . 1 . 1 17 17 ARG CB C 13 30.328 0.017 . 1 . . . . . 9 ARG CB . 51739 1 42 . 1 . 1 17 17 ARG N N 15 118.752 0.015 . 1 . . . . . 9 ARG N . 51739 1 43 . 1 . 1 18 18 LYS H H 1 7.947 0.002 . 1 . . . . . 10 LYS H . 51739 1 44 . 1 . 1 18 18 LYS C C 13 179.450 0.000 . 1 . . . . . 10 LYS C . 51739 1 45 . 1 . 1 18 18 LYS CA C 13 60.091 0.028 . 1 . . . . . 10 LYS CA . 51739 1 46 . 1 . 1 18 18 LYS CB C 13 32.589 0.045 . 1 . . . . . 10 LYS CB . 51739 1 47 . 1 . 1 18 18 LYS N N 15 116.411 0.010 . 1 . . . . . 10 LYS N . 51739 1 48 . 1 . 1 19 19 LEU H H 1 7.737 0.002 . 1 . . . . . 11 LEU H . 51739 1 49 . 1 . 1 19 19 LEU C C 13 179.402 0.000 . 1 . . . . . 11 LEU C . 51739 1 50 . 1 . 1 19 19 LEU CA C 13 58.380 0.055 . 1 . . . . . 11 LEU CA . 51739 1 51 . 1 . 1 19 19 LEU CB C 13 42.603 0.020 . 1 . . . . . 11 LEU CB . 51739 1 52 . 1 . 1 19 19 LEU N N 15 121.383 0.030 . 1 . . . . . 11 LEU N . 51739 1 53 . 1 . 1 20 20 VAL H H 1 8.662 0.004 . 1 . . . . . 12 VAL H . 51739 1 54 . 1 . 1 20 20 VAL C C 13 177.095 0.000 . 1 . . . . . 12 VAL C . 51739 1 55 . 1 . 1 20 20 VAL CA C 13 66.944 0.041 . 1 . . . . . 12 VAL CA . 51739 1 56 . 1 . 1 20 20 VAL CB C 13 31.964 0.070 . 1 . . . . . 12 VAL CB . 51739 1 57 . 1 . 1 20 20 VAL N N 15 120.260 0.037 . 1 . . . . . 12 VAL N . 51739 1 58 . 1 . 1 21 21 ALA H H 1 8.273 0.003 . 1 . . . . . 13 ALA H . 51739 1 59 . 1 . 1 21 21 ALA C C 13 179.870 0.000 . 1 . . . . . 13 ALA C . 51739 1 60 . 1 . 1 21 21 ALA CA C 13 55.619 0.067 . 1 . . . . . 13 ALA CA . 51739 1 61 . 1 . 1 21 21 ALA CB C 13 18.357 0.013 . 1 . . . . . 13 ALA CB . 51739 1 62 . 1 . 1 21 21 ALA N N 15 121.529 0.029 . 1 . . . . . 13 ALA N . 51739 1 63 . 1 . 1 22 22 ALA H H 1 7.559 0.002 . 1 . . . . . 14 ALA H . 51739 1 64 . 1 . 1 22 22 ALA C C 13 180.495 0.000 . 1 . . . . . 14 ALA C . 51739 1 65 . 1 . 1 22 22 ALA CA C 13 54.446 0.022 . 1 . . . . . 14 ALA CA . 51739 1 66 . 1 . 1 22 22 ALA CB C 13 18.578 0.048 . 1 . . . . . 14 ALA CB . 51739 1 67 . 1 . 1 22 22 ALA N N 15 117.223 0.016 . 1 . . . . . 14 ALA N . 51739 1 68 . 1 . 1 23 23 ARG H H 1 8.007 0.002 . 1 . . . . . 15 ARG H . 51739 1 69 . 1 . 1 23 23 ARG C C 13 178.001 0.000 . 1 . . . . . 15 ARG C . 51739 1 70 . 1 . 1 23 23 ARG CA C 13 57.589 0.052 . 1 . . . . . 15 ARG CA . 51739 1 71 . 1 . 1 23 23 ARG CB C 13 29.685 0.042 . 1 . . . . . 15 ARG CB . 51739 1 72 . 1 . 1 23 23 ARG N N 15 116.428 0.017 . 1 . . . . . 15 ARG N . 51739 1 73 . 1 . 1 24 24 PHE H H 1 7.843 0.003 . 1 . . . . . 16 PHE H . 51739 1 74 . 1 . 1 24 24 PHE C C 13 175.778 0.000 . 1 . . . . . 16 PHE C . 51739 1 75 . 1 . 1 24 24 PHE CA C 13 57.277 0.056 . 1 . . . . . 16 PHE CA . 51739 1 76 . 1 . 1 24 24 PHE CB C 13 39.140 0.026 . 1 . . . . . 16 PHE CB . 51739 1 77 . 1 . 1 24 24 PHE N N 15 113.278 0.014 . 1 . . . . . 16 PHE N . 51739 1 78 . 1 . 1 25 25 GLY H H 1 7.825 0.003 . 1 . . . . . 17 GLY H . 51739 1 79 . 1 . 1 25 25 GLY C C 13 174.642 0.000 . 1 . . . . . 17 GLY C . 51739 1 80 . 1 . 1 25 25 GLY CA C 13 47.424 0.055 . 1 . . . . . 17 GLY CA . 51739 1 81 . 1 . 1 25 25 GLY N N 15 110.495 0.023 . 1 . . . . . 17 GLY N . 51739 1 82 . 1 . 1 26 26 VAL H H 1 7.444 0.002 . 1 . . . . . 18 VAL H . 51739 1 83 . 1 . 1 26 26 VAL C C 13 174.902 0.000 . 1 . . . . . 18 VAL C . 51739 1 84 . 1 . 1 26 26 VAL CA C 13 58.968 0.056 . 1 . . . . . 18 VAL CA . 51739 1 85 . 1 . 1 26 26 VAL CB C 13 34.258 0.028 . 1 . . . . . 18 VAL CB . 51739 1 86 . 1 . 1 26 26 VAL N N 15 113.999 0.007 . 1 . . . . . 18 VAL N . 51739 1 87 . 1 . 1 27 27 GLU H H 1 8.696 0.002 . 1 . . . . . 19 GLU H . 51739 1 88 . 1 . 1 27 27 GLU C C 13 178.908 0.000 . 1 . . . . . 19 GLU C . 51739 1 89 . 1 . 1 27 27 GLU CA C 13 56.227 0.046 . 1 . . . . . 19 GLU CA . 51739 1 90 . 1 . 1 27 27 GLU CB C 13 30.616 0.078 . 1 . . . . . 19 GLU CB . 51739 1 91 . 1 . 1 27 27 GLU N N 15 121.642 0.027 . 1 . . . . . 19 GLU N . 51739 1 92 . 1 . 1 28 28 GLU H H 1 9.017 0.002 . 1 . . . . . 20 GLU H . 51739 1 93 . 1 . 1 28 28 GLU C C 13 178.934 0.000 . 1 . . . . . 20 GLU C . 51739 1 94 . 1 . 1 28 28 GLU CA C 13 60.716 0.033 . 1 . . . . . 20 GLU CA . 51739 1 95 . 1 . 1 28 28 GLU CB C 13 29.681 0.041 . 1 . . . . . 20 GLU CB . 51739 1 96 . 1 . 1 28 28 GLU N N 15 122.682 0.024 . 1 . . . . . 20 GLU N . 51739 1 97 . 1 . 1 29 29 CYS H H 1 8.303 0.002 . 1 . . . . . 21 CYS H . 51739 1 98 . 1 . 1 29 29 CYS C C 13 174.744 0.000 . 1 . . . . . 21 CYS C . 51739 1 99 . 1 . 1 29 29 CYS CA C 13 58.857 0.019 . 1 . . . . . 21 CYS CA . 51739 1 100 . 1 . 1 29 29 CYS CB C 13 27.184 0.010 . 1 . . . . . 21 CYS CB . 51739 1 101 . 1 . 1 29 29 CYS N N 15 113.437 0.019 . 1 . . . . . 21 CYS N . 51739 1 102 . 1 . 1 30 30 ASP H H 1 7.834 0.002 . 1 . . . . . 22 ASP H . 51739 1 103 . 1 . 1 30 30 ASP C C 13 175.736 0.000 . 1 . . . . . 22 ASP C . 51739 1 104 . 1 . 1 30 30 ASP CA C 13 54.858 0.046 . 1 . . . . . 22 ASP CA . 51739 1 105 . 1 . 1 30 30 ASP CB C 13 41.465 0.028 . 1 . . . . . 22 ASP CB . 51739 1 106 . 1 . 1 30 30 ASP N N 15 121.940 0.014 . 1 . . . . . 22 ASP N . 51739 1 107 . 1 . 1 31 31 ILE H H 1 7.352 0.002 . 1 . . . . . 23 ILE H . 51739 1 108 . 1 . 1 31 31 ILE C C 13 175.186 0.000 . 1 . . . . . 23 ILE C . 51739 1 109 . 1 . 1 31 31 ILE CA C 13 61.787 0.038 . 1 . . . . . 23 ILE CA . 51739 1 110 . 1 . 1 31 31 ILE CB C 13 37.687 0.034 . 1 . . . . . 23 ILE CB . 51739 1 111 . 1 . 1 31 31 ILE N N 15 120.270 0.014 . 1 . . . . . 23 ILE N . 51739 1 112 . 1 . 1 32 32 ARG H H 1 8.902 0.003 . 1 . . . . . 24 ARG H . 51739 1 113 . 1 . 1 32 32 ARG C C 13 177.343 0.000 . 1 . . . . . 24 ARG C . 51739 1 114 . 1 . 1 32 32 ARG CA C 13 53.615 0.031 . 1 . . . . . 24 ARG CA . 51739 1 115 . 1 . 1 32 32 ARG CB C 13 32.035 0.017 . 1 . . . . . 24 ARG CB . 51739 1 116 . 1 . 1 32 32 ARG N N 15 128.083 0.021 . 1 . . . . . 24 ARG N . 51739 1 117 . 1 . 1 33 33 LEU H H 1 8.846 0.002 . 1 . . . . . 25 LEU H . 51739 1 118 . 1 . 1 33 33 LEU C C 13 176.997 0.000 . 1 . . . . . 25 LEU C . 51739 1 119 . 1 . 1 33 33 LEU CA C 13 58.221 0.017 . 1 . . . . . 25 LEU CA . 51739 1 120 . 1 . 1 33 33 LEU CB C 13 41.114 0.016 . 1 . . . . . 25 LEU CB . 51739 1 121 . 1 . 1 33 33 LEU N N 15 121.847 0.025 . 1 . . . . . 25 LEU N . 51739 1 122 . 1 . 1 34 34 ASP H H 1 7.853 0.002 . 1 . . . . . 26 ASP H . 51739 1 123 . 1 . 1 34 34 ASP C C 13 175.931 0.000 . 1 . . . . . 26 ASP C . 51739 1 124 . 1 . 1 34 34 ASP CA C 13 53.443 0.053 . 1 . . . . . 26 ASP CA . 51739 1 125 . 1 . 1 34 34 ASP CB C 13 40.456 0.027 . 1 . . . . . 26 ASP CB . 51739 1 126 . 1 . 1 34 34 ASP N N 15 111.259 0.010 . 1 . . . . . 26 ASP N . 51739 1 127 . 1 . 1 35 35 SER H H 1 7.558 0.002 . 1 . . . . . 27 SER H . 51739 1 128 . 1 . 1 35 35 SER C C 13 171.398 0.000 . 1 . . . . . 27 SER C . 51739 1 129 . 1 . 1 35 35 SER CA C 13 61.594 0.070 . 1 . . . . . 27 SER CA . 51739 1 130 . 1 . 1 35 35 SER CB C 13 63.844 0.013 . 1 . . . . . 27 SER CB . 51739 1 131 . 1 . 1 35 35 SER N N 15 117.750 0.025 . 1 . . . . . 27 SER N . 51739 1 132 . 1 . 1 36 36 ASP H H 1 9.247 0.002 . 1 . . . . . 28 ASP H . 51739 1 133 . 1 . 1 36 36 ASP C C 13 177.128 0.000 . 1 . . . . . 28 ASP C . 51739 1 134 . 1 . 1 36 36 ASP CA C 13 52.166 0.048 . 1 . . . . . 28 ASP CA . 51739 1 135 . 1 . 1 36 36 ASP CB C 13 44.708 0.052 . 1 . . . . . 28 ASP CB . 51739 1 136 . 1 . 1 36 36 ASP N N 15 126.643 0.014 . 1 . . . . . 28 ASP N . 51739 1 137 . 1 . 1 37 37 PHE H H 1 7.615 0.002 . 1 . . . . . 29 PHE H . 51739 1 138 . 1 . 1 37 37 PHE C C 13 177.028 0.000 . 1 . . . . . 29 PHE C . 51739 1 139 . 1 . 1 37 37 PHE CA C 13 60.902 0.060 . 1 . . . . . 29 PHE CA . 51739 1 140 . 1 . 1 37 37 PHE CB C 13 38.860 0.014 . 1 . . . . . 29 PHE CB . 51739 1 141 . 1 . 1 37 37 PHE N N 15 124.093 0.022 . 1 . . . . . 29 PHE N . 51739 1 142 . 1 . 1 38 38 ARG H H 1 8.539 0.002 . 1 . . . . . 30 ARG H . 51739 1 143 . 1 . 1 38 38 ARG C C 13 179.007 0.000 . 1 . . . . . 30 ARG C . 51739 1 144 . 1 . 1 38 38 ARG CA C 13 58.537 0.018 . 1 . . . . . 30 ARG CA . 51739 1 145 . 1 . 1 38 38 ARG CB C 13 30.350 0.016 . 1 . . . . . 30 ARG CB . 51739 1 146 . 1 . 1 38 38 ARG N N 15 116.887 0.020 . 1 . . . . . 30 ARG N . 51739 1 147 . 1 . 1 39 39 ASN H H 1 9.265 0.002 . 1 . . . . . 31 ASN H . 51739 1 148 . 1 . 1 39 39 ASN C C 13 176.760 0.000 . 1 . . . . . 31 ASN C . 51739 1 149 . 1 . 1 39 39 ASN CA C 13 55.702 0.032 . 1 . . . . . 31 ASN CA . 51739 1 150 . 1 . 1 39 39 ASN CB C 13 39.134 0.020 . 1 . . . . . 31 ASN CB . 51739 1 151 . 1 . 1 39 39 ASN N N 15 117.415 0.011 . 1 . . . . . 31 ASN N . 51739 1 152 . 1 . 1 40 40 ASP H H 1 8.642 0.002 . 1 . . . . . 32 ASP H . 51739 1 153 . 1 . 1 40 40 ASP C C 13 177.366 0.000 . 1 . . . . . 32 ASP C . 51739 1 154 . 1 . 1 40 40 ASP CA C 13 56.330 0.052 . 1 . . . . . 32 ASP CA . 51739 1 155 . 1 . 1 40 40 ASP CB C 13 40.522 0.033 . 1 . . . . . 32 ASP CB . 51739 1 156 . 1 . 1 40 40 ASP N N 15 116.265 0.015 . 1 . . . . . 32 ASP N . 51739 1 157 . 1 . 1 41 41 PHE H H 1 6.657 0.003 . 1 . . . . . 33 PHE H . 51739 1 158 . 1 . 1 41 41 PHE C C 13 176.481 0.000 . 1 . . . . . 33 PHE C . 51739 1 159 . 1 . 1 41 41 PHE CA C 13 55.032 0.017 . 1 . . . . . 33 PHE CA . 51739 1 160 . 1 . 1 41 41 PHE CB C 13 38.457 0.029 . 1 . . . . . 33 PHE CB . 51739 1 161 . 1 . 1 41 41 PHE N N 15 113.744 0.021 . 1 . . . . . 33 PHE N . 51739 1 162 . 1 . 1 42 42 GLY H H 1 7.155 0.002 . 1 . . . . . 34 GLY H . 51739 1 163 . 1 . 1 42 42 GLY C C 13 174.651 0.000 . 1 . . . . . 34 GLY C . 51739 1 164 . 1 . 1 42 42 GLY CA C 13 46.537 0.025 . 1 . . . . . 34 GLY CA . 51739 1 165 . 1 . 1 42 42 GLY N N 15 108.032 0.008 . 1 . . . . . 34 GLY N . 51739 1 166 . 1 . 1 43 43 ALA H H 1 7.947 0.002 . 1 . . . . . 35 ALA H . 51739 1 167 . 1 . 1 43 43 ALA C C 13 177.740 0.000 . 1 . . . . . 35 ALA C . 51739 1 168 . 1 . 1 43 43 ALA CA C 13 52.619 0.014 . 1 . . . . . 35 ALA CA . 51739 1 169 . 1 . 1 43 43 ALA CB C 13 20.433 0.012 . 1 . . . . . 35 ALA CB . 51739 1 170 . 1 . 1 43 43 ALA N N 15 122.285 0.010 . 1 . . . . . 35 ALA N . 51739 1 171 . 1 . 1 44 44 GLU H H 1 8.827 0.002 . 1 . . . . . 36 GLU H . 51739 1 172 . 1 . 1 44 44 GLU C C 13 178.361 0.000 . 1 . . . . . 36 GLU C . 51739 1 173 . 1 . 1 44 44 GLU CA C 13 55.035 0.016 . 1 . . . . . 36 GLU CA . 51739 1 174 . 1 . 1 44 44 GLU CB C 13 30.995 0.008 . 1 . . . . . 36 GLU CB . 51739 1 175 . 1 . 1 44 44 GLU N N 15 120.888 0.018 . 1 . . . . . 36 GLU N . 51739 1 176 . 1 . 1 45 45 SER H H 1 9.042 0.002 . 1 . . . . . 37 SER H . 51739 1 177 . 1 . 1 45 45 SER C C 13 176.891 0.000 . 1 . . . . . 37 SER C . 51739 1 178 . 1 . 1 45 45 SER CA C 13 62.712 0.048 . 1 . . . . . 37 SER CA . 51739 1 179 . 1 . 1 45 45 SER N N 15 118.208 0.014 . 1 . . . . . 37 SER N . 51739 1 180 . 1 . 1 46 46 LEU H H 1 8.681 0.003 . 1 . . . . . 38 LEU H . 51739 1 181 . 1 . 1 46 46 LEU C C 13 178.828 0.000 . 1 . . . . . 38 LEU C . 51739 1 182 . 1 . 1 46 46 LEU CA C 13 58.076 0.061 . 1 . . . . . 38 LEU CA . 51739 1 183 . 1 . 1 46 46 LEU CB C 13 41.648 0.017 . 1 . . . . . 38 LEU CB . 51739 1 184 . 1 . 1 46 46 LEU N N 15 120.340 0.011 . 1 . . . . . 38 LEU N . 51739 1 185 . 1 . 1 47 47 GLU H H 1 7.457 0.003 . 1 . . . . . 39 GLU H . 51739 1 186 . 1 . 1 47 47 GLU C C 13 179.629 0.000 . 1 . . . . . 39 GLU C . 51739 1 187 . 1 . 1 47 47 GLU CA C 13 58.927 0.049 . 1 . . . . . 39 GLU CA . 51739 1 188 . 1 . 1 47 47 GLU CB C 13 30.237 0.039 . 1 . . . . . 39 GLU CB . 51739 1 189 . 1 . 1 47 47 GLU N N 15 117.041 0.007 . 1 . . . . . 39 GLU N . 51739 1 190 . 1 . 1 48 48 VAL H H 1 7.836 0.002 . 1 . . . . . 40 VAL H . 51739 1 191 . 1 . 1 48 48 VAL C C 13 177.463 0.000 . 1 . . . . . 40 VAL C . 51739 1 192 . 1 . 1 48 48 VAL CA C 13 67.329 0.033 . 1 . . . . . 40 VAL CA . 51739 1 193 . 1 . 1 48 48 VAL CB C 13 31.352 0.041 . 1 . . . . . 40 VAL CB . 51739 1 194 . 1 . 1 48 48 VAL N N 15 121.113 0.021 . 1 . . . . . 40 VAL N . 51739 1 195 . 1 . 1 49 49 VAL H H 1 7.903 0.003 . 1 . . . . . 41 VAL H . 51739 1 196 . 1 . 1 49 49 VAL C C 13 178.798 0.000 . 1 . . . . . 41 VAL C . 51739 1 197 . 1 . 1 49 49 VAL CA C 13 67.171 0.050 . 1 . . . . . 41 VAL CA . 51739 1 198 . 1 . 1 49 49 VAL CB C 13 31.458 0.049 . 1 . . . . . 41 VAL CB . 51739 1 199 . 1 . 1 49 49 VAL N N 15 120.244 0.025 . 1 . . . . . 41 VAL N . 51739 1 200 . 1 . 1 50 50 GLU H H 1 7.998 0.002 . 1 . . . . . 42 GLU H . 51739 1 201 . 1 . 1 50 50 GLU C C 13 179.651 0.000 . 1 . . . . . 42 GLU C . 51739 1 202 . 1 . 1 50 50 GLU CA C 13 59.724 0.028 . 1 . . . . . 42 GLU CA . 51739 1 203 . 1 . 1 50 50 GLU CB C 13 29.333 0.047 . 1 . . . . . 42 GLU CB . 51739 1 204 . 1 . 1 50 50 GLU N N 15 117.920 0.030 . 1 . . . . . 42 GLU N . 51739 1 205 . 1 . 1 51 51 LEU H H 1 7.879 0.002 . 1 . . . . . 43 LEU H . 51739 1 206 . 1 . 1 51 51 LEU C C 13 178.064 0.000 . 1 . . . . . 43 LEU C . 51739 1 207 . 1 . 1 51 51 LEU CA C 13 58.201 0.035 . 1 . . . . . 43 LEU CA . 51739 1 208 . 1 . 1 51 51 LEU CB C 13 40.767 0.033 . 1 . . . . . 43 LEU CB . 51739 1 209 . 1 . 1 51 51 LEU N N 15 122.788 0.015 . 1 . . . . . 43 LEU N . 51739 1 210 . 1 . 1 52 52 VAL H H 1 8.497 0.002 . 1 . . . . . 44 VAL H . 51739 1 211 . 1 . 1 52 52 VAL C C 13 178.305 0.000 . 1 . . . . . 44 VAL C . 51739 1 212 . 1 . 1 52 52 VAL CA C 13 68.035 0.041 . 1 . . . . . 44 VAL CA . 51739 1 213 . 1 . 1 52 52 VAL CB C 13 30.844 0.034 . 1 . . . . . 44 VAL CB . 51739 1 214 . 1 . 1 52 52 VAL N N 15 120.904 0.034 . 1 . . . . . 44 VAL N . 51739 1 215 . 1 . 1 53 53 MET H H 1 8.352 0.002 . 1 . . . . . 45 MET H . 51739 1 216 . 1 . 1 53 53 MET C C 13 179.537 0.000 . 1 . . . . . 45 MET C . 51739 1 217 . 1 . 1 53 53 MET CA C 13 59.009 0.041 . 1 . . . . . 45 MET CA . 51739 1 218 . 1 . 1 53 53 MET CB C 13 32.670 0.041 . 1 . . . . . 45 MET CB . 51739 1 219 . 1 . 1 53 53 MET N N 15 118.248 0.024 . 1 . . . . . 45 MET N . 51739 1 220 . 1 . 1 54 54 ALA H H 1 8.093 0.003 . 1 . . . . . 46 ALA H . 51739 1 221 . 1 . 1 54 54 ALA C C 13 181.208 0.000 . 1 . . . . . 46 ALA C . 51739 1 222 . 1 . 1 54 54 ALA CA C 13 54.941 0.046 . 1 . . . . . 46 ALA CA . 51739 1 223 . 1 . 1 54 54 ALA CB C 13 17.739 0.021 . 1 . . . . . 46 ALA CB . 51739 1 224 . 1 . 1 54 54 ALA N N 15 123.861 0.013 . 1 . . . . . 46 ALA N . 51739 1 225 . 1 . 1 55 55 LEU H H 1 8.640 0.002 . 1 . . . . . 47 LEU H . 51739 1 226 . 1 . 1 55 55 LEU C C 13 179.129 0.000 . 1 . . . . . 47 LEU C . 51739 1 227 . 1 . 1 55 55 LEU CA C 13 58.258 0.018 . 1 . . . . . 47 LEU CA . 51739 1 228 . 1 . 1 55 55 LEU CB C 13 41.827 0.070 . 1 . . . . . 47 LEU CB . 51739 1 229 . 1 . 1 55 55 LEU N N 15 120.926 0.020 . 1 . . . . . 47 LEU N . 51739 1 230 . 1 . 1 56 56 GLU H H 1 8.564 0.002 . 1 . . . . . 48 GLU H . 51739 1 231 . 1 . 1 56 56 GLU C C 13 179.487 0.000 . 1 . . . . . 48 GLU C . 51739 1 232 . 1 . 1 56 56 GLU CA C 13 60.228 0.032 . 1 . . . . . 48 GLU CA . 51739 1 233 . 1 . 1 56 56 GLU CB C 13 29.688 0.075 . 1 . . . . . 48 GLU CB . 51739 1 234 . 1 . 1 56 56 GLU N N 15 119.063 0.025 . 1 . . . . . 48 GLU N . 51739 1 235 . 1 . 1 57 57 ALA H H 1 7.759 0.002 . 1 . . . . . 49 ALA H . 51739 1 236 . 1 . 1 57 57 ALA C C 13 180.166 0.000 . 1 . . . . . 49 ALA C . 51739 1 237 . 1 . 1 57 57 ALA CA C 13 54.526 0.011 . 1 . . . . . 49 ALA CA . 51739 1 238 . 1 . 1 57 57 ALA CB C 13 18.355 0.015 . 1 . . . . . 49 ALA CB . 51739 1 239 . 1 . 1 57 57 ALA N N 15 119.882 0.012 . 1 . . . . . 49 ALA N . 51739 1 240 . 1 . 1 58 58 GLU H H 1 8.115 0.002 . 1 . . . . . 50 GLU H . 51739 1 241 . 1 . 1 58 58 GLU C C 13 177.534 0.000 . 1 . . . . . 50 GLU C . 51739 1 242 . 1 . 1 58 58 GLU CA C 13 58.245 0.014 . 1 . . . . . 50 GLU CA . 51739 1 243 . 1 . 1 58 58 GLU CB C 13 29.510 0.010 . 1 . . . . . 50 GLU CB . 51739 1 244 . 1 . 1 58 58 GLU N N 15 118.604 0.019 . 1 . . . . . 50 GLU N . 51739 1 245 . 1 . 1 59 59 PHE H H 1 8.026 0.002 . 1 . . . . . 51 PHE H . 51739 1 246 . 1 . 1 59 59 PHE C C 13 175.991 0.000 . 1 . . . . . 51 PHE C . 51739 1 247 . 1 . 1 59 59 PHE CA C 13 58.804 0.073 . 1 . . . . . 51 PHE CA . 51739 1 248 . 1 . 1 59 59 PHE CB C 13 40.077 0.016 . 1 . . . . . 51 PHE CB . 51739 1 249 . 1 . 1 59 59 PHE N N 15 111.956 0.011 . 1 . . . . . 51 PHE N . 51739 1 250 . 1 . 1 60 60 GLY H H 1 8.078 0.002 . 1 . . . . . 52 GLY H . 51739 1 251 . 1 . 1 60 60 GLY C C 13 174.726 0.000 . 1 . . . . . 52 GLY C . 51739 1 252 . 1 . 1 60 60 GLY CA C 13 47.315 0.006 . 1 . . . . . 52 GLY CA . 51739 1 253 . 1 . 1 60 60 GLY N N 15 111.062 0.032 . 1 . . . . . 52 GLY N . 51739 1 254 . 1 . 1 61 61 VAL H H 1 7.531 0.002 . 1 . . . . . 53 VAL H . 51739 1 255 . 1 . 1 61 61 VAL C C 13 174.019 0.000 . 1 . . . . . 53 VAL C . 51739 1 256 . 1 . 1 61 61 VAL CA C 13 58.700 0.045 . 1 . . . . . 53 VAL CA . 51739 1 257 . 1 . 1 61 61 VAL CB C 13 35.105 0.035 . 1 . . . . . 53 VAL CB . 51739 1 258 . 1 . 1 61 61 VAL N N 15 111.056 0.010 . 1 . . . . . 53 VAL N . 51739 1 259 . 1 . 1 62 62 GLU H H 1 8.334 0.002 . 1 . . . . . 54 GLU H . 51739 1 260 . 1 . 1 62 62 GLU C C 13 175.816 0.000 . 1 . . . . . 54 GLU C . 51739 1 261 . 1 . 1 62 62 GLU CA C 13 55.364 0.045 . 1 . . . . . 54 GLU CA . 51739 1 262 . 1 . 1 62 62 GLU CB C 13 31.363 0.041 . 1 . . . . . 54 GLU CB . 51739 1 263 . 1 . 1 62 62 GLU N N 15 120.928 0.035 . 1 . . . . . 54 GLU N . 51739 1 264 . 1 . 1 63 63 ILE H H 1 9.180 0.004 . 1 . . . . . 55 ILE H . 51739 1 265 . 1 . 1 63 63 ILE C C 13 175.027 0.000 . 1 . . . . . 55 ILE C . 51739 1 266 . 1 . 1 63 63 ILE CA C 13 60.746 0.034 . 1 . . . . . 55 ILE CA . 51739 1 267 . 1 . 1 63 63 ILE CB C 13 38.579 0.049 . 1 . . . . . 55 ILE CB . 51739 1 268 . 1 . 1 63 63 ILE N N 15 126.816 0.024 . 1 . . . . . 55 ILE N . 51739 1 269 . 1 . 1 64 64 ALA H H 1 8.816 0.002 . 1 . . . . . 56 ALA H . 51739 1 270 . 1 . 1 64 64 ALA C C 13 178.485 0.000 . 1 . . . . . 56 ALA C . 51739 1 271 . 1 . 1 64 64 ALA CA C 13 52.543 0.056 . 1 . . . . . 56 ALA CA . 51739 1 272 . 1 . 1 64 64 ALA CB C 13 19.328 0.020 . 1 . . . . . 56 ALA CB . 51739 1 273 . 1 . 1 64 64 ALA N N 15 130.801 0.011 . 1 . . . . . 56 ALA N . 51739 1 274 . 1 . 1 65 65 ASP H H 1 8.744 0.002 . 1 . . . . . 57 ASP H . 51739 1 275 . 1 . 1 65 65 ASP C C 13 177.815 0.000 . 1 . . . . . 57 ASP C . 51739 1 276 . 1 . 1 65 65 ASP CA C 13 57.654 0.035 . 1 . . . . . 57 ASP CA . 51739 1 277 . 1 . 1 65 65 ASP CB C 13 40.231 0.027 . 1 . . . . . 57 ASP CB . 51739 1 278 . 1 . 1 65 65 ASP N N 15 122.074 0.009 . 1 . . . . . 57 ASP N . 51739 1 279 . 1 . 1 66 66 ASP H H 1 8.695 0.003 . 1 . . . . . 58 ASP H . 51739 1 280 . 1 . 1 66 66 ASP C C 13 177.941 0.000 . 1 . . . . . 58 ASP C . 51739 1 281 . 1 . 1 66 66 ASP CA C 13 56.395 0.010 . 1 . . . . . 58 ASP CA . 51739 1 282 . 1 . 1 66 66 ASP CB C 13 39.867 0.021 . 1 . . . . . 58 ASP CB . 51739 1 283 . 1 . 1 66 66 ASP N N 15 116.488 0.023 . 1 . . . . . 58 ASP N . 51739 1 284 . 1 . 1 67 67 ASP H H 1 7.261 0.002 . 1 . . . . . 59 ASP H . 51739 1 285 . 1 . 1 67 67 ASP C C 13 178.030 0.000 . 1 . . . . . 59 ASP C . 51739 1 286 . 1 . 1 67 67 ASP CA C 13 56.425 0.003 . 1 . . . . . 59 ASP CA . 51739 1 287 . 1 . 1 67 67 ASP CB C 13 41.031 0.040 . 1 . . . . . 59 ASP CB . 51739 1 288 . 1 . 1 67 67 ASP N N 15 118.615 0.006 . 1 . . . . . 59 ASP N . 51739 1 289 . 1 . 1 68 68 ALA H H 1 8.419 0.002 . 1 . . . . . 60 ALA H . 51739 1 290 . 1 . 1 68 68 ALA C C 13 179.416 0.000 . 1 . . . . . 60 ALA C . 51739 1 291 . 1 . 1 68 68 ALA CA C 13 55.119 0.011 . 1 . . . . . 60 ALA CA . 51739 1 292 . 1 . 1 68 68 ALA CB C 13 18.573 0.013 . 1 . . . . . 60 ALA CB . 51739 1 293 . 1 . 1 68 68 ALA N N 15 122.685 0.023 . 1 . . . . . 60 ALA N . 51739 1 294 . 1 . 1 69 69 GLU H H 1 7.628 0.002 . 1 . . . . . 61 GLU H . 51739 1 295 . 1 . 1 69 69 GLU C C 13 176.957 0.000 . 1 . . . . . 61 GLU C . 51739 1 296 . 1 . 1 69 69 GLU CA C 13 57.971 0.024 . 1 . . . . . 61 GLU CA . 51739 1 297 . 1 . 1 69 69 GLU CB C 13 29.790 0.014 . 1 . . . . . 61 GLU CB . 51739 1 298 . 1 . 1 69 69 GLU N N 15 113.730 0.008 . 1 . . . . . 61 GLU N . 51739 1 299 . 1 . 1 70 70 ARG H H 1 7.261 0.002 . 1 . . . . . 62 ARG H . 51739 1 300 . 1 . 1 70 70 ARG C C 13 176.341 0.000 . 1 . . . . . 62 ARG C . 51739 1 301 . 1 . 1 70 70 ARG CA C 13 55.808 0.042 . 1 . . . . . 62 ARG CA . 51739 1 302 . 1 . 1 70 70 ARG CB C 13 30.745 0.004 . 1 . . . . . 62 ARG CB . 51739 1 303 . 1 . 1 70 70 ARG N N 15 115.547 0.007 . 1 . . . . . 62 ARG N . 51739 1 304 . 1 . 1 71 71 ILE H H 1 7.285 0.002 . 1 . . . . . 63 ILE H . 51739 1 305 . 1 . 1 71 71 ILE C C 13 174.686 0.000 . 1 . . . . . 63 ILE C . 51739 1 306 . 1 . 1 71 71 ILE CA C 13 62.869 0.065 . 1 . . . . . 63 ILE CA . 51739 1 307 . 1 . 1 71 71 ILE CB C 13 37.149 0.061 . 1 . . . . . 63 ILE CB . 51739 1 308 . 1 . 1 71 71 ILE N N 15 121.193 0.009 . 1 . . . . . 63 ILE N . 51739 1 309 . 1 . 1 72 72 GLU H H 1 8.923 0.003 . 1 . . . . . 64 GLU H . 51739 1 310 . 1 . 1 72 72 GLU C C 13 176.769 0.000 . 1 . . . . . 64 GLU C . 51739 1 311 . 1 . 1 72 72 GLU CA C 13 57.050 0.053 . 1 . . . . . 64 GLU CA . 51739 1 312 . 1 . 1 72 72 GLU CB C 13 32.429 0.058 . 1 . . . . . 64 GLU CB . 51739 1 313 . 1 . 1 72 72 GLU N N 15 124.611 0.025 . 1 . . . . . 64 GLU N . 51739 1 314 . 1 . 1 73 73 THR H H 1 7.607 0.003 . 1 . . . . . 65 THR H . 51739 1 315 . 1 . 1 73 73 THR C C 13 175.068 0.000 . 1 . . . . . 65 THR C . 51739 1 316 . 1 . 1 73 73 THR CA C 13 57.913 0.054 . 1 . . . . . 65 THR CA . 51739 1 317 . 1 . 1 73 73 THR CB C 13 73.757 0.041 . 1 . . . . . 65 THR CB . 51739 1 318 . 1 . 1 73 73 THR N N 15 108.122 0.014 . 1 . . . . . 65 THR N . 51739 1 319 . 1 . 1 74 74 VAL H H 1 7.693 0.002 . 1 . . . . . 66 VAL H . 51739 1 320 . 1 . 1 74 74 VAL C C 13 177.579 0.000 . 1 . . . . . 66 VAL C . 51739 1 321 . 1 . 1 74 74 VAL CA C 13 67.637 0.009 . 1 . . . . . 66 VAL CA . 51739 1 322 . 1 . 1 74 74 VAL CB C 13 31.113 0.065 . 1 . . . . . 66 VAL CB . 51739 1 323 . 1 . 1 74 74 VAL N N 15 120.884 0.009 . 1 . . . . . 66 VAL N . 51739 1 324 . 1 . 1 75 75 ARG H H 1 8.927 0.002 . 1 . . . . . 67 ARG H . 51739 1 325 . 1 . 1 75 75 ARG C C 13 177.594 0.000 . 1 . . . . . 67 ARG C . 51739 1 326 . 1 . 1 75 75 ARG CA C 13 59.563 0.027 . 1 . . . . . 67 ARG CA . 51739 1 327 . 1 . 1 75 75 ARG CB C 13 31.059 0.069 . 1 . . . . . 67 ARG CB . 51739 1 328 . 1 . 1 75 75 ARG N N 15 119.496 0.007 . 1 . . . . . 67 ARG N . 51739 1 329 . 1 . 1 76 76 GLN H H 1 7.714 0.002 . 1 . . . . . 68 GLN H . 51739 1 330 . 1 . 1 76 76 GLN C C 13 179.359 0.000 . 1 . . . . . 68 GLN C . 51739 1 331 . 1 . 1 76 76 GLN CA C 13 58.444 0.059 . 1 . . . . . 68 GLN CA . 51739 1 332 . 1 . 1 76 76 GLN CB C 13 28.894 0.008 . 1 . . . . . 68 GLN CB . 51739 1 333 . 1 . 1 76 76 GLN N N 15 115.984 0.017 . 1 . . . . . 68 GLN N . 51739 1 334 . 1 . 1 77 77 ALA H H 1 8.044 0.005 . 1 . . . . . 69 ALA H . 51739 1 335 . 1 . 1 77 77 ALA C C 13 178.158 0.000 . 1 . . . . . 69 ALA C . 51739 1 336 . 1 . 1 77 77 ALA CA C 13 55.819 0.004 . 1 . . . . . 69 ALA CA . 51739 1 337 . 1 . 1 77 77 ALA CB C 13 16.928 0.012 . 1 . . . . . 69 ALA CB . 51739 1 338 . 1 . 1 77 77 ALA N N 15 122.232 0.015 . 1 . . . . . 69 ALA N . 51739 1 339 . 1 . 1 78 78 ILE H H 1 8.114 0.002 . 1 . . . . . 70 ILE H . 51739 1 340 . 1 . 1 78 78 ILE C C 13 177.216 0.000 . 1 . . . . . 70 ILE C . 51739 1 341 . 1 . 1 78 78 ILE CA C 13 66.080 0.037 . 1 . . . . . 70 ILE CA . 51739 1 342 . 1 . 1 78 78 ILE CB C 13 38.320 0.037 . 1 . . . . . 70 ILE CB . 51739 1 343 . 1 . 1 78 78 ILE N N 15 117.303 0.024 . 1 . . . . . 70 ILE N . 51739 1 344 . 1 . 1 79 79 ASP H H 1 8.770 0.002 . 1 . . . . . 71 ASP H . 51739 1 345 . 1 . 1 79 79 ASP C C 13 179.325 0.000 . 1 . . . . . 71 ASP C . 51739 1 346 . 1 . 1 79 79 ASP CA C 13 57.646 0.030 . 1 . . . . . 71 ASP CA . 51739 1 347 . 1 . 1 79 79 ASP CB C 13 40.072 0.013 . 1 . . . . . 71 ASP CB . 51739 1 348 . 1 . 1 79 79 ASP N N 15 119.298 0.015 . 1 . . . . . 71 ASP N . 51739 1 349 . 1 . 1 80 80 TYR H H 1 7.955 0.002 . 1 . . . . . 72 TYR H . 51739 1 350 . 1 . 1 80 80 TYR C C 13 178.487 0.000 . 1 . . . . . 72 TYR C . 51739 1 351 . 1 . 1 80 80 TYR CA C 13 61.790 0.056 . 1 . . . . . 72 TYR CA . 51739 1 352 . 1 . 1 80 80 TYR CB C 13 38.265 0.036 . 1 . . . . . 72 TYR CB . 51739 1 353 . 1 . 1 80 80 TYR N N 15 118.746 0.025 . 1 . . . . . 72 TYR N . 51739 1 354 . 1 . 1 81 81 LEU H H 1 7.989 0.002 . 1 . . . . . 73 LEU H . 51739 1 355 . 1 . 1 81 81 LEU C C 13 178.215 0.000 . 1 . . . . . 73 LEU C . 51739 1 356 . 1 . 1 81 81 LEU CA C 13 57.682 0.044 . 1 . . . . . 73 LEU CA . 51739 1 357 . 1 . 1 81 81 LEU CB C 13 41.979 0.009 . 1 . . . . . 73 LEU CB . 51739 1 358 . 1 . 1 81 81 LEU N N 15 120.414 0.018 . 1 . . . . . 73 LEU N . 51739 1 359 . 1 . 1 82 82 GLU H H 1 8.666 0.003 . 1 . . . . . 74 GLU H . 51739 1 360 . 1 . 1 82 82 GLU C C 13 178.233 0.000 . 1 . . . . . 74 GLU C . 51739 1 361 . 1 . 1 82 82 GLU CA C 13 59.124 0.026 . 1 . . . . . 74 GLU CA . 51739 1 362 . 1 . 1 82 82 GLU CB C 13 29.211 0.014 . 1 . . . . . 74 GLU CB . 51739 1 363 . 1 . 1 82 82 GLU N N 15 117.542 0.012 . 1 . . . . . 74 GLU N . 51739 1 364 . 1 . 1 83 83 GLU H H 1 7.190 0.002 . 1 . . . . . 75 GLU H . 51739 1 365 . 1 . 1 83 83 GLU C C 13 176.724 0.000 . 1 . . . . . 75 GLU C . 51739 1 366 . 1 . 1 83 83 GLU CA C 13 56.927 0.009 . 1 . . . . . 75 GLU CA . 51739 1 367 . 1 . 1 83 83 GLU CB C 13 30.108 0.024 . 1 . . . . . 75 GLU CB . 51739 1 368 . 1 . 1 83 83 GLU N N 15 115.399 0.008 . 1 . . . . . 75 GLU N . 51739 1 369 . 1 . 1 84 84 ALA H H 1 7.597 0.002 . 1 . . . . . 76 ALA H . 51739 1 370 . 1 . 1 84 84 ALA C C 13 176.983 0.000 . 1 . . . . . 76 ALA C . 51739 1 371 . 1 . 1 84 84 ALA CA C 13 53.130 0.029 . 1 . . . . . 76 ALA CA . 51739 1 372 . 1 . 1 84 84 ALA CB C 13 20.350 0.032 . 1 . . . . . 76 ALA CB . 51739 1 373 . 1 . 1 84 84 ALA N N 15 121.694 0.017 . 1 . . . . . 76 ALA N . 51739 1 374 . 1 . 1 85 85 VAL H H 1 8.001 0.002 . 1 . . . . . 77 VAL H . 51739 1 375 . 1 . 1 85 85 VAL CA C 13 60.711 0.000 . 1 . . . . . 77 VAL CA . 51739 1 376 . 1 . 1 85 85 VAL CB C 13 32.345 0.000 . 1 . . . . . 77 VAL CB . 51739 1 377 . 1 . 1 85 85 VAL N N 15 119.219 0.043 . 1 . . . . . 77 VAL N . 51739 1 378 . 1 . 1 86 86 PRO C C 13 176.598 0.000 . 1 . . . . . 78 PRO C . 51739 1 379 . 1 . 1 86 86 PRO CA C 13 63.528 0.012 . 1 . . . . . 78 PRO CA . 51739 1 380 . 1 . 1 86 86 PRO CB C 13 32.082 0.011 . 1 . . . . . 78 PRO CB . 51739 1 381 . 1 . 1 87 87 THR H H 1 7.880 0.003 . 1 . . . . . 79 THR H . 51739 1 382 . 1 . 1 87 87 THR CA C 13 63.638 0.000 . 1 . . . . . 79 THR CA . 51739 1 383 . 1 . 1 87 87 THR CB C 13 70.863 0.000 . 1 . . . . . 79 THR CB . 51739 1 384 . 1 . 1 87 87 THR N N 15 119.713 0.010 . 1 . . . . . 79 THR N . 51739 1 stop_ save_