data_52351 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 52351 _Entry.Title ; Backbone 1H, 13C and 15N chemical shift assignments of E. coli C6-crypto-AcpP. ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2024-03-13 _Entry.Accession_date 2024-03-13 _Entry.Last_release_date 2024-03-13 _Entry.Original_release_date 2024-03-13 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Brianna Kalaj . . . . 52351 2 Michael Burkart . D. . 0000-0002-4472-2254 52351 3 Lalit Deshmukh . . . 0000-0001-6126-1560 52351 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 52351 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 223 52351 '15N chemical shifts' 72 52351 '1H chemical shifts' 72 52351 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2024-07-12 2024-03-13 update BMRB 'update entry citation' 52351 1 . . 2024-06-19 2024-03-13 original author 'original release' 52351 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 52352 'Backbone 1H, and 15N chemical shift assignments of E. coli C8-crypto-AcpP.' 52351 BMRB 52353 'Backbone 1H, and 15N chemical shift assignments of E. coli C10-crypto-AcpP.' 52351 PDB 2FAC 'Crystal structure of E. coli hexanoyl-ACP' 52351 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 52351 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 38875499 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Quantitative Characterization of Chain-Flipping of Acyl Carrier Protein of Escherichia coli Using Chemical Exchange NMR ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Am. Chem. Soc.' _Citation.Journal_name_full 'Journal of the American Chemical Society' _Citation.Journal_volume 146 _Citation.Journal_issue 27 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1520-5126 _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 18650 _Citation.Page_last 18660 _Citation.Year 2024 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Brianna Kalaj . N. . . 52351 1 2 James 'La Clair' . J. . . 52351 1 3 Yang Shen . . . . 52351 1 4 Charles Schwieters . D. . . 52351 1 5 Lalit Deshmukh . . . . 52351 1 6 Michael Burkart . D. . . 52351 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Chemical Exchange Saturation Transfer' 52351 1 'Invisible States' 52351 1 'Posttranslational Modifications' 52351 1 'Relaxation Dispersion' 52351 1 'Type II Fatty Acid Synthesis' 52351 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 52351 _Assembly.ID 1 _Assembly.Name C6-crypto-AcpP _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states yes _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange yes _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details 'Selectively 15N-labeled pantetheinamide with an acyl chain comprising six carbons: C17H34N2(15N)O5.' _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 C6-crypto-AcpP 1 $entity_1 . . yes native no no . . . 52351 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 52351 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MSTIEERVKKIIGEQLGVKQ EEVTNNASFVEDLGADSLDT VELVMALEEEFDTEIPDEEA EKITTVQAAIDYINGHQALE HHHHHH ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states yes _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 86 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes UNP P0A6A8 . 'Acyl carrier protein of E. coli' . . . . . . . . . . . . . . 52351 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Fatty acid biosynthesis' 52351 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MET . 52351 1 2 . SER . 52351 1 3 . THR . 52351 1 4 . ILE . 52351 1 5 . GLU . 52351 1 6 . GLU . 52351 1 7 . ARG . 52351 1 8 . VAL . 52351 1 9 . LYS . 52351 1 10 . LYS . 52351 1 11 . ILE . 52351 1 12 . ILE . 52351 1 13 . GLY . 52351 1 14 . GLU . 52351 1 15 . GLN . 52351 1 16 . LEU . 52351 1 17 . GLY . 52351 1 18 . VAL . 52351 1 19 . LYS . 52351 1 20 . GLN . 52351 1 21 . GLU . 52351 1 22 . GLU . 52351 1 23 . VAL . 52351 1 24 . THR . 52351 1 25 . ASN . 52351 1 26 . ASN . 52351 1 27 . ALA . 52351 1 28 . SER . 52351 1 29 . PHE . 52351 1 30 . VAL . 52351 1 31 . GLU . 52351 1 32 . ASP . 52351 1 33 . LEU . 52351 1 34 . GLY . 52351 1 35 . ALA . 52351 1 36 . ASP . 52351 1 37 . SER . 52351 1 38 . LEU . 52351 1 39 . ASP . 52351 1 40 . THR . 52351 1 41 . VAL . 52351 1 42 . GLU . 52351 1 43 . LEU . 52351 1 44 . VAL . 52351 1 45 . MET . 52351 1 46 . ALA . 52351 1 47 . LEU . 52351 1 48 . GLU . 52351 1 49 . GLU . 52351 1 50 . GLU . 52351 1 51 . PHE . 52351 1 52 . ASP . 52351 1 53 . THR . 52351 1 54 . GLU . 52351 1 55 . ILE . 52351 1 56 . PRO . 52351 1 57 . ASP . 52351 1 58 . GLU . 52351 1 59 . GLU . 52351 1 60 . ALA . 52351 1 61 . GLU . 52351 1 62 . LYS . 52351 1 63 . ILE . 52351 1 64 . THR . 52351 1 65 . THR . 52351 1 66 . VAL . 52351 1 67 . GLN . 52351 1 68 . ALA . 52351 1 69 . ALA . 52351 1 70 . ILE . 52351 1 71 . ASP . 52351 1 72 . TYR . 52351 1 73 . ILE . 52351 1 74 . ASN . 52351 1 75 . GLY . 52351 1 76 . HIS . 52351 1 77 . GLN . 52351 1 78 . ALA . 52351 1 79 . LEU . 52351 1 80 . GLU . 52351 1 81 . HIS . 52351 1 82 . HIS . 52351 1 83 . HIS . 52351 1 84 . HIS . 52351 1 85 . HIS . 52351 1 86 . HIS . 52351 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 52351 1 . SER 2 2 52351 1 . THR 3 3 52351 1 . ILE 4 4 52351 1 . GLU 5 5 52351 1 . GLU 6 6 52351 1 . ARG 7 7 52351 1 . VAL 8 8 52351 1 . LYS 9 9 52351 1 . LYS 10 10 52351 1 . ILE 11 11 52351 1 . ILE 12 12 52351 1 . GLY 13 13 52351 1 . GLU 14 14 52351 1 . GLN 15 15 52351 1 . LEU 16 16 52351 1 . GLY 17 17 52351 1 . VAL 18 18 52351 1 . LYS 19 19 52351 1 . GLN 20 20 52351 1 . GLU 21 21 52351 1 . GLU 22 22 52351 1 . VAL 23 23 52351 1 . THR 24 24 52351 1 . ASN 25 25 52351 1 . ASN 26 26 52351 1 . ALA 27 27 52351 1 . SER 28 28 52351 1 . PHE 29 29 52351 1 . VAL 30 30 52351 1 . GLU 31 31 52351 1 . ASP 32 32 52351 1 . LEU 33 33 52351 1 . GLY 34 34 52351 1 . ALA 35 35 52351 1 . ASP 36 36 52351 1 . SER 37 37 52351 1 . LEU 38 38 52351 1 . ASP 39 39 52351 1 . THR 40 40 52351 1 . VAL 41 41 52351 1 . GLU 42 42 52351 1 . LEU 43 43 52351 1 . VAL 44 44 52351 1 . MET 45 45 52351 1 . ALA 46 46 52351 1 . LEU 47 47 52351 1 . GLU 48 48 52351 1 . GLU 49 49 52351 1 . GLU 50 50 52351 1 . PHE 51 51 52351 1 . ASP 52 52 52351 1 . THR 53 53 52351 1 . GLU 54 54 52351 1 . ILE 55 55 52351 1 . PRO 56 56 52351 1 . ASP 57 57 52351 1 . GLU 58 58 52351 1 . GLU 59 59 52351 1 . ALA 60 60 52351 1 . GLU 61 61 52351 1 . LYS 62 62 52351 1 . ILE 63 63 52351 1 . THR 64 64 52351 1 . THR 65 65 52351 1 . VAL 66 66 52351 1 . GLN 67 67 52351 1 . ALA 68 68 52351 1 . ALA 69 69 52351 1 . ILE 70 70 52351 1 . ASP 71 71 52351 1 . TYR 72 72 52351 1 . ILE 73 73 52351 1 . ASN 74 74 52351 1 . GLY 75 75 52351 1 . HIS 76 76 52351 1 . GLN 77 77 52351 1 . ALA 78 78 52351 1 . LEU 79 79 52351 1 . GLU 80 80 52351 1 . HIS 81 81 52351 1 . HIS 82 82 52351 1 . HIS 83 83 52351 1 . HIS 84 84 52351 1 . HIS 85 85 52351 1 . HIS 86 86 52351 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 52351 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli . . . . . . . . . . . . . 52351 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 52351 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . plasmid . . pET . . . 52351 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 52351 _Sample.ID 1 _Sample.Name 'Sample 1' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 C6-crypto-AcpP '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 1 . . mM . . . . 52351 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 52351 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'Condition 1' _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0 . M 52351 1 pH 7.4 . pH 52351 1 pressure 1 . atm 52351 1 temperature 310 . K 52351 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 52351 _Software.ID 1 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 52351 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 52351 _Software.ID 2 _Software.Type . _Software.Name CcpNMR _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 52351 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 52351 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker 600' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _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 52351 _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 no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52351 1 2 '2D 1H-15N HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52351 1 3 '3D HNCACB' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52351 1 4 '3D HNCO' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52351 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 52351 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'Chemical Shift 1' _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 water protons . . . . ppm 4.7 internal indirect . . . . . . 52351 1 H 1 water protons . . . . ppm 4.7 internal direct 1 . . . . . 52351 1 N 15 water protons . . . . ppm 4.7 internal indirect . . . . . . 52351 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 52351 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'Shift list 1' _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N TROSY' . . . 52351 1 2 '2D 1H-15N HSQC' . . . 52351 1 3 '3D HNCACB' . . . 52351 1 4 '3D HNCO' . . . 52351 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 . . 52351 1 2 $software_2 . . 52351 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 3 3 THR C C 13 175.523 0.000 . 1 . . . . . 3 THR C . 52351 1 2 . 1 . 1 3 3 THR CA C 13 61.662 0.000 . 1 . . . . . 3 THR CA . 52351 1 3 . 1 . 1 3 3 THR CB C 13 70.945 0.000 . 1 . . . . . 3 THR CB . 52351 1 4 . 1 . 1 4 4 ILE H H 1 8.563 0.000 . 1 . . . . . 4 ILE H . 52351 1 5 . 1 . 1 4 4 ILE C C 13 177.523 0.000 . 1 . . . . . 4 ILE C . 52351 1 6 . 1 . 1 4 4 ILE CA C 13 65.124 0.000 . 1 . . . . . 4 ILE CA . 52351 1 7 . 1 . 1 4 4 ILE CB C 13 36.617 0.000 . 1 . . . . . 4 ILE CB . 52351 1 8 . 1 . 1 4 4 ILE N N 15 121.683 0.000 . 1 . . . . . 4 ILE N . 52351 1 9 . 1 . 1 5 5 GLU H H 1 8.595 0.000 . 1 . . . . . 5 GLU H . 52351 1 10 . 1 . 1 5 5 GLU C C 13 177.453 0.000 . 1 . . . . . 5 GLU C . 52351 1 11 . 1 . 1 5 5 GLU CA C 13 60.863 0.000 . 1 . . . . . 5 GLU CA . 52351 1 12 . 1 . 1 5 5 GLU CB C 13 29.171 0.000 . 1 . . . . . 5 GLU CB . 52351 1 13 . 1 . 1 5 5 GLU N N 15 118.988 0.000 . 1 . . . . . 5 GLU N . 52351 1 14 . 1 . 1 6 6 GLU C C 13 179.437 0.000 . 1 . . . . . 6 GLU C . 52351 1 15 . 1 . 1 6 6 GLU CA C 13 59.528 0.000 . 1 . . . . . 6 GLU CA . 52351 1 16 . 1 . 1 6 6 GLU CB C 13 30.049 0.000 . 1 . . . . . 6 GLU CB . 52351 1 17 . 1 . 1 7 7 ARG H H 1 8.349 0.000 . 1 . . . . . 7 ARG H . 52351 1 18 . 1 . 1 7 7 ARG C C 13 178.958 0.000 . 1 . . . . . 7 ARG C . 52351 1 19 . 1 . 1 7 7 ARG CA C 13 59.731 0.000 . 1 . . . . . 7 ARG CA . 52351 1 20 . 1 . 1 7 7 ARG CB C 13 32.300 0.000 . 1 . . . . . 7 ARG CB . 52351 1 21 . 1 . 1 7 7 ARG N N 15 119.953 0.000 . 1 . . . . . 7 ARG N . 52351 1 22 . 1 . 1 8 8 VAL H H 1 8.980 0.000 . 1 . . . . . 8 VAL H . 52351 1 23 . 1 . 1 8 8 VAL C C 13 177.759 0.000 . 1 . . . . . 8 VAL C . 52351 1 24 . 1 . 1 8 8 VAL CA C 13 67.654 0.000 . 1 . . . . . 8 VAL CA . 52351 1 25 . 1 . 1 8 8 VAL CB C 13 31.701 0.000 . 1 . . . . . 8 VAL CB . 52351 1 26 . 1 . 1 8 8 VAL N N 15 119.406 0.000 . 1 . . . . . 8 VAL N . 52351 1 27 . 1 . 1 9 9 LYS H H 1 8.257 0.000 . 1 . . . . . 9 LYS H . 52351 1 28 . 1 . 1 9 9 LYS C C 13 178.625 0.000 . 1 . . . . . 9 LYS C . 52351 1 29 . 1 . 1 9 9 LYS CA C 13 61.728 0.000 . 1 . . . . . 9 LYS CA . 52351 1 30 . 1 . 1 9 9 LYS CB C 13 32.101 0.000 . 1 . . . . . 9 LYS CB . 52351 1 31 . 1 . 1 9 9 LYS N N 15 117.298 0.000 . 1 . . . . . 9 LYS N . 52351 1 32 . 1 . 1 10 10 LYS H H 1 8.213 0.000 . 1 . . . . . 10 LYS H . 52351 1 33 . 1 . 1 10 10 LYS C C 13 178.532 0.000 . 1 . . . . . 10 LYS C . 52351 1 34 . 1 . 1 10 10 LYS CA C 13 59.864 0.000 . 1 . . . . . 10 LYS CA . 52351 1 35 . 1 . 1 10 10 LYS CB C 13 32.167 0.000 . 1 . . . . . 10 LYS CB . 52351 1 36 . 1 . 1 10 10 LYS N N 15 121.034 0.000 . 1 . . . . . 10 LYS N . 52351 1 37 . 1 . 1 11 11 ILE H H 1 7.677 0.000 . 1 . . . . . 11 ILE H . 52351 1 38 . 1 . 1 11 11 ILE C C 13 178.199 0.000 . 1 . . . . . 11 ILE C . 52351 1 39 . 1 . 1 11 11 ILE CA C 13 63.593 0.000 . 1 . . . . . 11 ILE CA . 52351 1 40 . 1 . 1 11 11 ILE CB C 13 37.161 0.000 . 1 . . . . . 11 ILE CB . 52351 1 41 . 1 . 1 11 11 ILE N N 15 119.482 0.000 . 1 . . . . . 11 ILE N . 52351 1 42 . 1 . 1 12 12 ILE H H 1 8.332 0.000 . 1 . . . . . 12 ILE H . 52351 1 43 . 1 . 1 12 12 ILE C C 13 177.480 0.000 . 1 . . . . . 12 ILE C . 52351 1 44 . 1 . 1 12 12 ILE CA C 13 65.923 0.000 . 1 . . . . . 12 ILE CA . 52351 1 45 . 1 . 1 12 12 ILE CB C 13 37.826 0.000 . 1 . . . . . 12 ILE CB . 52351 1 46 . 1 . 1 12 12 ILE N N 15 119.090 0.000 . 1 . . . . . 12 ILE N . 52351 1 47 . 1 . 1 13 13 GLY H H 1 8.472 0.000 . 1 . . . . . 13 GLY H . 52351 1 48 . 1 . 1 13 13 GLY C C 13 176.148 0.000 . 1 . . . . . 13 GLY C . 52351 1 49 . 1 . 1 13 13 GLY CA C 13 47.946 0.000 . 1 . . . . . 13 GLY CA . 52351 1 50 . 1 . 1 13 13 GLY N N 15 105.412 0.000 . 1 . . . . . 13 GLY N . 52351 1 51 . 1 . 1 14 14 GLU H H 1 8.219 0.000 . 1 . . . . . 14 GLU H . 52351 1 52 . 1 . 1 14 14 GLU C C 13 179.503 0.000 . 1 . . . . . 14 GLU C . 52351 1 53 . 1 . 1 14 14 GLU CA C 13 59.065 0.000 . 1 . . . . . 14 GLU CA . 52351 1 54 . 1 . 1 14 14 GLU CB C 13 29.304 0.000 . 1 . . . . . 14 GLU CB . 52351 1 55 . 1 . 1 14 14 GLU N N 15 120.222 0.000 . 1 . . . . . 14 GLU N . 52351 1 56 . 1 . 1 15 15 GLN H H 1 8.460 0.000 . 1 . . . . . 15 GLN H . 52351 1 57 . 1 . 1 15 15 GLN C C 13 177.493 0.000 . 1 . . . . . 15 GLN C . 52351 1 58 . 1 . 1 15 15 GLN CA C 13 58.133 0.000 . 1 . . . . . 15 GLN CA . 52351 1 59 . 1 . 1 15 15 GLN CB C 13 28.239 0.000 . 1 . . . . . 15 GLN CB . 52351 1 60 . 1 . 1 15 15 GLN N N 15 117.700 0.000 . 1 . . . . . 15 GLN N . 52351 1 61 . 1 . 1 16 16 LEU H H 1 8.078 0.000 . 1 . . . . . 16 LEU H . 52351 1 62 . 1 . 1 16 16 LEU C C 13 177.174 0.000 . 1 . . . . . 16 LEU C . 52351 1 63 . 1 . 1 16 16 LEU CA C 13 54.471 0.000 . 1 . . . . . 16 LEU CA . 52351 1 64 . 1 . 1 16 16 LEU CB C 13 41.022 0.000 . 1 . . . . . 16 LEU CB . 52351 1 65 . 1 . 1 16 16 LEU N N 15 113.331 0.000 . 1 . . . . . 16 LEU N . 52351 1 66 . 1 . 1 17 17 GLY H H 1 7.815 0.000 . 1 . . . . . 17 GLY H . 52351 1 67 . 1 . 1 17 17 GLY C C 13 174.844 0.000 . 1 . . . . . 17 GLY C . 52351 1 68 . 1 . 1 17 17 GLY CA C 13 47.081 0.000 . 1 . . . . . 17 GLY CA . 52351 1 69 . 1 . 1 17 17 GLY N N 15 110.065 0.000 . 1 . . . . . 17 GLY N . 52351 1 70 . 1 . 1 18 18 VAL H H 1 7.897 0.000 . 1 . . . . . 18 VAL H . 52351 1 71 . 1 . 1 18 18 VAL C C 13 175.070 0.000 . 1 . . . . . 18 VAL C . 52351 1 72 . 1 . 1 18 18 VAL CA C 13 59.132 0.000 . 1 . . . . . 18 VAL CA . 52351 1 73 . 1 . 1 18 18 VAL CB C 13 34.231 0.000 . 1 . . . . . 18 VAL CB . 52351 1 74 . 1 . 1 18 18 VAL N N 15 114.403 0.000 . 1 . . . . . 18 VAL N . 52351 1 75 . 1 . 1 19 19 LYS H H 1 8.571 0.000 . 1 . . . . . 19 LYS H . 52351 1 76 . 1 . 1 19 19 LYS C C 13 178.545 0.000 . 1 . . . . . 19 LYS C . 52351 1 77 . 1 . 1 19 19 LYS CA C 13 56.602 0.000 . 1 . . . . . 19 LYS CA . 52351 1 78 . 1 . 1 19 19 LYS CB C 13 32.367 0.000 . 1 . . . . . 19 LYS CB . 52351 1 79 . 1 . 1 19 19 LYS N N 15 123.131 0.000 . 1 . . . . . 19 LYS N . 52351 1 80 . 1 . 1 20 20 GLN H H 1 8.831 0.000 . 1 . . . . . 20 GLN H . 52351 1 81 . 1 . 1 20 20 GLN C C 13 178.625 0.000 . 1 . . . . . 20 GLN C . 52351 1 82 . 1 . 1 20 20 GLN CA C 13 59.864 0.000 . 1 . . . . . 20 GLN CA . 52351 1 83 . 1 . 1 20 20 GLN CB C 13 28.239 0.000 . 1 . . . . . 20 GLN CB . 52351 1 84 . 1 . 1 20 20 GLN N N 15 122.925 0.000 . 1 . . . . . 20 GLN N . 52351 1 85 . 1 . 1 21 21 GLU H H 1 9.450 0.000 . 1 . . . . . 21 GLU H . 52351 1 86 . 1 . 1 21 21 GLU C C 13 177.253 0.000 . 1 . . . . . 21 GLU C . 52351 1 87 . 1 . 1 21 21 GLU CA C 13 59.132 0.000 . 1 . . . . . 21 GLU CA . 52351 1 88 . 1 . 1 21 21 GLU CB C 13 28.372 0.000 . 1 . . . . . 21 GLU CB . 52351 1 89 . 1 . 1 21 21 GLU N N 15 116.766 0.000 . 1 . . . . . 21 GLU N . 52351 1 90 . 1 . 1 22 22 GLU H H 1 7.891 0.000 . 1 . . . . . 22 GLU H . 52351 1 91 . 1 . 1 22 22 GLU C C 13 176.108 0.000 . 1 . . . . . 22 GLU C . 52351 1 92 . 1 . 1 22 22 GLU CA C 13 56.535 0.000 . 1 . . . . . 22 GLU CA . 52351 1 93 . 1 . 1 22 22 GLU CB C 13 29.770 0.000 . 1 . . . . . 22 GLU CB . 52351 1 94 . 1 . 1 22 22 GLU N N 15 117.024 0.000 . 1 . . . . . 22 GLU N . 52351 1 95 . 1 . 1 23 23 VAL H H 1 7.566 0.000 . 1 . . . . . 23 VAL H . 52351 1 96 . 1 . 1 23 23 VAL C C 13 174.551 0.000 . 1 . . . . . 23 VAL C . 52351 1 97 . 1 . 1 23 23 VAL CA C 13 62.394 0.000 . 1 . . . . . 23 VAL CA . 52351 1 98 . 1 . 1 23 23 VAL CB C 13 29.637 0.000 . 1 . . . . . 23 VAL CB . 52351 1 99 . 1 . 1 23 23 VAL N N 15 122.467 0.000 . 1 . . . . . 23 VAL N . 52351 1 100 . 1 . 1 24 24 THR H H 1 7.368 0.000 . 1 . . . . . 24 THR H . 52351 1 101 . 1 . 1 24 24 THR C C 13 175.789 0.000 . 1 . . . . . 24 THR C . 52351 1 102 . 1 . 1 24 24 THR CA C 13 59.997 0.000 . 1 . . . . . 24 THR CA . 52351 1 103 . 1 . 1 24 24 THR CB C 13 70.051 0.000 . 1 . . . . . 24 THR CB . 52351 1 104 . 1 . 1 24 24 THR N N 15 115.641 0.000 . 1 . . . . . 24 THR N . 52351 1 105 . 1 . 1 25 25 ASN H H 1 8.655 0.000 . 1 . . . . . 25 ASN H . 52351 1 106 . 1 . 1 25 25 ASN CA C 13 57.808 0.000 . 1 . . . . . 25 ASN CA . 52351 1 107 . 1 . 1 25 25 ASN CB C 13 36.226 0.000 . 1 . . . . . 25 ASN CB . 52351 1 108 . 1 . 1 25 25 ASN N N 15 118.824 0.000 . 1 . . . . . 25 ASN N . 52351 1 109 . 1 . 1 26 26 ASN H H 1 8.137 0.000 . 1 . . . . . 26 ASN H . 52351 1 110 . 1 . 1 26 26 ASN C C 13 174.497 0.000 . 1 . . . . . 26 ASN C . 52351 1 111 . 1 . 1 26 26 ASN CA C 13 52.740 0.000 . 1 . . . . . 26 ASN CA . 52351 1 112 . 1 . 1 26 26 ASN CB C 13 37.893 0.000 . 1 . . . . . 26 ASN CB . 52351 1 113 . 1 . 1 26 26 ASN N N 15 111.894 0.000 . 1 . . . . . 26 ASN N . 52351 1 114 . 1 . 1 27 27 ALA H H 1 7.349 0.000 . 1 . . . . . 27 ALA H . 52351 1 115 . 1 . 1 27 27 ALA C C 13 176.681 0.000 . 1 . . . . . 27 ALA C . 52351 1 116 . 1 . 1 27 27 ALA CA C 13 52.873 0.000 . 1 . . . . . 27 ALA CA . 52351 1 117 . 1 . 1 27 27 ALA CB C 13 17.986 0.000 . 1 . . . . . 27 ALA CB . 52351 1 118 . 1 . 1 27 27 ALA N N 15 123.033 0.000 . 1 . . . . . 27 ALA N . 52351 1 119 . 1 . 1 28 28 SER H H 1 9.985 0.000 . 1 . . . . . 28 SER H . 52351 1 120 . 1 . 1 28 28 SER C C 13 177.360 0.000 . 1 . . . . . 28 SER C . 52351 1 121 . 1 . 1 28 28 SER CA C 13 55.936 0.000 . 1 . . . . . 28 SER CA . 52351 1 122 . 1 . 1 28 28 SER CB C 13 63.792 0.000 . 1 . . . . . 28 SER CB . 52351 1 123 . 1 . 1 28 28 SER N N 15 117.260 0.000 . 1 . . . . . 28 SER N . 52351 1 124 . 1 . 1 29 29 PHE H H 1 7.577 0.000 . 1 . . . . . 29 PHE H . 52351 1 125 . 1 . 1 29 29 PHE C C 13 176.082 0.000 . 1 . . . . . 29 PHE C . 52351 1 126 . 1 . 1 29 29 PHE CA C 13 61.262 0.000 . 1 . . . . . 29 PHE CA . 52351 1 127 . 1 . 1 29 29 PHE CB C 13 37.294 0.000 . 1 . . . . . 29 PHE CB . 52351 1 128 . 1 . 1 29 29 PHE N N 15 125.777 0.000 . 1 . . . . . 29 PHE N . 52351 1 129 . 1 . 1 30 30 VAL H H 1 8.787 0.000 . 1 . . . . . 30 VAL H . 52351 1 130 . 1 . 1 30 30 VAL C C 13 178.651 0.000 . 1 . . . . . 30 VAL C . 52351 1 131 . 1 . 1 30 30 VAL CA C 13 65.257 0.000 . 1 . . . . . 30 VAL CA . 52351 1 132 . 1 . 1 30 30 VAL CB C 13 32.167 0.000 . 1 . . . . . 30 VAL CB . 52351 1 133 . 1 . 1 30 30 VAL N N 15 116.992 0.000 . 1 . . . . . 30 VAL N . 52351 1 134 . 1 . 1 31 31 GLU H H 1 8.345 0.000 . 1 . . . . . 31 GLU H . 52351 1 135 . 1 . 1 31 31 GLU C C 13 177.466 0.000 . 1 . . . . . 31 GLU C . 52351 1 136 . 1 . 1 31 31 GLU CA C 13 59.997 0.000 . 1 . . . . . 31 GLU CA . 52351 1 137 . 1 . 1 31 31 GLU CB C 13 29.437 0.000 . 1 . . . . . 31 GLU CB . 52351 1 138 . 1 . 1 31 31 GLU N N 15 116.803 0.000 . 1 . . . . . 31 GLU N . 52351 1 139 . 1 . 1 32 32 ASP H H 1 7.825 0.000 . 1 . . . . . 32 ASP H . 52351 1 140 . 1 . 1 32 32 ASP C C 13 177.466 0.000 . 1 . . . . . 32 ASP C . 52351 1 141 . 1 . 1 32 32 ASP CA C 13 56.136 0.000 . 1 . . . . . 32 ASP CA . 52351 1 142 . 1 . 1 32 32 ASP CB C 13 42.087 0.000 . 1 . . . . . 32 ASP CB . 52351 1 143 . 1 . 1 32 32 ASP N N 15 113.790 0.000 . 1 . . . . . 32 ASP N . 52351 1 144 . 1 . 1 33 33 LEU H H 1 7.340 0.000 . 1 . . . . . 33 LEU H . 52351 1 145 . 1 . 1 33 33 LEU C C 13 176.881 0.000 . 1 . . . . . 33 LEU C . 52351 1 146 . 1 . 1 33 33 LEU CA C 13 54.604 0.000 . 1 . . . . . 33 LEU CA . 52351 1 147 . 1 . 1 33 33 LEU CB C 13 41.888 0.000 . 1 . . . . . 33 LEU CB . 52351 1 148 . 1 . 1 33 33 LEU N N 15 115.485 0.000 . 1 . . . . . 33 LEU N . 52351 1 149 . 1 . 1 34 34 GLY H H 1 7.311 0.000 . 1 . . . . . 34 GLY H . 52351 1 150 . 1 . 1 34 34 GLY C C 13 174.417 0.000 . 1 . . . . . 34 GLY C . 52351 1 151 . 1 . 1 34 34 GLY CA C 13 46.681 0.000 . 1 . . . . . 34 GLY CA . 52351 1 152 . 1 . 1 34 34 GLY N N 15 106.653 0.000 . 1 . . . . . 34 GLY N . 52351 1 153 . 1 . 1 35 35 ALA H H 1 8.506 0.000 . 1 . . . . . 35 ALA H . 52351 1 154 . 1 . 1 35 35 ALA C C 13 177.200 0.000 . 1 . . . . . 35 ALA C . 52351 1 155 . 1 . 1 35 35 ALA CA C 13 52.141 0.000 . 1 . . . . . 35 ALA CA . 52351 1 156 . 1 . 1 35 35 ALA CB C 13 19.584 0.000 . 1 . . . . . 35 ALA CB . 52351 1 157 . 1 . 1 35 35 ALA N N 15 122.990 0.000 . 1 . . . . . 35 ALA N . 52351 1 158 . 1 . 1 36 36 ASP C C 13 177.360 0.000 . 1 . . . . . 36 ASP C . 52351 1 159 . 1 . 1 36 36 ASP CA C 13 51.808 0.000 . 1 . . . . . 36 ASP CA . 52351 1 160 . 1 . 1 36 36 ASP CB C 13 42.221 0.000 . 1 . . . . . 36 ASP CB . 52351 1 161 . 1 . 1 37 37 SER H H 1 8.660 0.000 . 1 . . . . . 37 SER H . 52351 1 162 . 1 . 1 37 37 SER C C 13 175.762 0.000 . 1 . . . . . 37 SER C . 52351 1 163 . 1 . 1 37 37 SER CA C 13 60.530 0.000 . 1 . . . . . 37 SER CA . 52351 1 164 . 1 . 1 37 37 SER CB C 13 65.923 0.000 . 1 . . . . . 37 SER CB . 52351 1 165 . 1 . 1 37 37 SER N N 15 112.873 0.000 . 1 . . . . . 37 SER N . 52351 1 166 . 1 . 1 38 38 LEU H H 1 8.149 0.000 . 1 . . . . . 38 LEU H . 52351 1 167 . 1 . 1 38 38 LEU C C 13 178.891 0.000 . 1 . . . . . 38 LEU C . 52351 1 168 . 1 . 1 38 38 LEU CA C 13 57.600 0.000 . 1 . . . . . 38 LEU CA . 52351 1 169 . 1 . 1 38 38 LEU CB C 13 40.956 0.000 . 1 . . . . . 38 LEU CB . 52351 1 170 . 1 . 1 38 38 LEU N N 15 123.988 0.000 . 1 . . . . . 38 LEU N . 52351 1 171 . 1 . 1 39 39 ASP H H 1 8.430 0.000 . 1 . . . . . 39 ASP H . 52351 1 172 . 1 . 1 39 39 ASP C C 13 179.330 0.000 . 1 . . . . . 39 ASP C . 52351 1 173 . 1 . 1 39 39 ASP CA C 13 57.268 0.000 . 1 . . . . . 39 ASP CA . 52351 1 174 . 1 . 1 39 39 ASP N N 15 119.957 0.000 . 1 . . . . . 39 ASP N . 52351 1 175 . 1 . 1 40 40 THR H H 1 8.167 0.000 . 1 . . . . . 40 THR H . 52351 1 176 . 1 . 1 40 40 THR C C 13 175.762 0.000 . 1 . . . . . 40 THR C . 52351 1 177 . 1 . 1 40 40 THR CA C 13 66.788 0.000 . 1 . . . . . 40 THR CA . 52351 1 178 . 1 . 1 40 40 THR CB C 13 68.053 0.000 . 1 . . . . . 40 THR CB . 52351 1 179 . 1 . 1 40 40 THR N N 15 111.955 0.000 . 1 . . . . . 40 THR N . 52351 1 180 . 1 . 1 41 41 VAL H H 1 7.240 0.000 . 1 . . . . . 41 VAL H . 52351 1 181 . 1 . 1 41 41 VAL C C 13 178.705 0.000 . 1 . . . . . 41 VAL C . 52351 1 182 . 1 . 1 41 41 VAL CA C 13 66.522 0.000 . 1 . . . . . 41 VAL CA . 52351 1 183 . 1 . 1 41 41 VAL CB C 13 31.701 0.000 . 1 . . . . . 41 VAL CB . 52351 1 184 . 1 . 1 41 41 VAL N N 15 121.658 0.000 . 1 . . . . . 41 VAL N . 52351 1 185 . 1 . 1 42 42 GLU H H 1 7.900 0.000 . 1 . . . . . 42 GLU H . 52351 1 186 . 1 . 1 42 42 GLU C C 13 179.464 0.000 . 1 . . . . . 42 GLU C . 52351 1 187 . 1 . 1 42 42 GLU CA C 13 59.598 0.000 . 1 . . . . . 42 GLU CA . 52351 1 188 . 1 . 1 42 42 GLU CB C 13 28.772 0.000 . 1 . . . . . 42 GLU CB . 52351 1 189 . 1 . 1 42 42 GLU N N 15 119.268 0.000 . 1 . . . . . 42 GLU N . 52351 1 190 . 1 . 1 43 43 LEU H H 1 8.438 0.000 . 1 . . . . . 43 LEU H . 52351 1 191 . 1 . 1 43 43 LEU C C 13 177.799 0.000 . 1 . . . . . 43 LEU C . 52351 1 192 . 1 . 1 43 43 LEU CA C 13 58.399 0.000 . 1 . . . . . 43 LEU CA . 52351 1 193 . 1 . 1 43 43 LEU CB C 13 41.755 0.000 . 1 . . . . . 43 LEU CB . 52351 1 194 . 1 . 1 43 43 LEU N N 15 121.748 0.000 . 1 . . . . . 43 LEU N . 52351 1 195 . 1 . 1 44 44 VAL H H 1 7.972 0.000 . 1 . . . . . 44 VAL H . 52351 1 196 . 1 . 1 44 44 VAL C C 13 177.799 0.000 . 1 . . . . . 44 VAL C . 52351 1 197 . 1 . 1 44 44 VAL CA C 13 68.120 0.000 . 1 . . . . . 44 VAL CA . 52351 1 198 . 1 . 1 44 44 VAL CB C 13 31.168 0.000 . 1 . . . . . 44 VAL CB . 52351 1 199 . 1 . 1 44 44 VAL N N 15 119.499 0.000 . 1 . . . . . 44 VAL N . 52351 1 200 . 1 . 1 45 45 MET H H 1 7.769 0.000 . 1 . . . . . 45 MET H . 52351 1 201 . 1 . 1 45 45 MET C C 13 178.705 0.000 . 1 . . . . . 45 MET C . 52351 1 202 . 1 . 1 45 45 MET CA C 13 59.398 0.000 . 1 . . . . . 45 MET CA . 52351 1 203 . 1 . 1 45 45 MET CB C 13 32.900 0.000 . 1 . . . . . 45 MET CB . 52351 1 204 . 1 . 1 45 45 MET N N 15 117.268 0.000 . 1 . . . . . 45 MET N . 52351 1 205 . 1 . 1 46 46 ALA H H 1 8.150 0.000 . 1 . . . . . 46 ALA H . 52351 1 206 . 1 . 1 46 46 ALA C C 13 181.394 0.000 . 1 . . . . . 46 ALA C . 52351 1 207 . 1 . 1 46 46 ALA CA C 13 55.070 0.000 . 1 . . . . . 46 ALA CA . 52351 1 208 . 1 . 1 46 46 ALA CB C 13 18.052 0.000 . 1 . . . . . 46 ALA CB . 52351 1 209 . 1 . 1 46 46 ALA N N 15 121.834 0.000 . 1 . . . . . 46 ALA N . 52351 1 210 . 1 . 1 47 47 LEU H H 1 8.406 0.000 . 1 . . . . . 47 LEU H . 52351 1 211 . 1 . 1 47 47 LEU C C 13 178.691 0.000 . 1 . . . . . 47 LEU C . 52351 1 212 . 1 . 1 47 47 LEU CA C 13 58.399 0.000 . 1 . . . . . 47 LEU CA . 52351 1 213 . 1 . 1 47 47 LEU CB C 13 42.087 0.000 . 1 . . . . . 47 LEU CB . 52351 1 214 . 1 . 1 47 47 LEU N N 15 120.473 0.000 . 1 . . . . . 47 LEU N . 52351 1 215 . 1 . 1 48 48 GLU H H 1 8.621 0.000 . 1 . . . . . 48 GLU H . 52351 1 216 . 1 . 1 48 48 GLU C C 13 179.756 0.000 . 1 . . . . . 48 GLU C . 52351 1 217 . 1 . 1 48 48 GLU CA C 13 60.264 0.000 . 1 . . . . . 48 GLU CA . 52351 1 218 . 1 . 1 48 48 GLU CB C 13 29.970 0.000 . 1 . . . . . 48 GLU CB . 52351 1 219 . 1 . 1 48 48 GLU N N 15 119.672 0.000 . 1 . . . . . 48 GLU N . 52351 1 220 . 1 . 1 49 49 GLU H H 1 7.891 0.000 . 1 . . . . . 49 GLU H . 52351 1 221 . 1 . 1 49 49 GLU C C 13 177.267 0.000 . 1 . . . . . 49 GLU C . 52351 1 222 . 1 . 1 49 49 GLU CA C 13 58.732 0.000 . 1 . . . . . 49 GLU CA . 52351 1 223 . 1 . 1 49 49 GLU CB C 13 29.637 0.000 . 1 . . . . . 49 GLU CB . 52351 1 224 . 1 . 1 49 49 GLU N N 15 117.024 0.000 . 1 . . . . . 49 GLU N . 52351 1 225 . 1 . 1 50 50 GLU H H 1 8.033 0.000 . 1 . . . . . 50 GLU H . 52351 1 226 . 1 . 1 50 50 GLU C C 13 177.253 0.000 . 1 . . . . . 50 GLU C . 52351 1 227 . 1 . 1 50 50 GLU CA C 13 58.333 0.000 . 1 . . . . . 50 GLU CA . 52351 1 228 . 1 . 1 50 50 GLU CB C 13 28.971 0.000 . 1 . . . . . 50 GLU CB . 52351 1 229 . 1 . 1 50 50 GLU N N 15 119.304 0.000 . 1 . . . . . 50 GLU N . 52351 1 230 . 1 . 1 51 51 PHE H H 1 7.806 0.000 . 1 . . . . . 51 PHE H . 52351 1 231 . 1 . 1 51 51 PHE C C 13 174.351 0.000 . 1 . . . . . 51 PHE C . 52351 1 232 . 1 . 1 51 51 PHE CA C 13 58.399 0.000 . 1 . . . . . 51 PHE CA . 52351 1 233 . 1 . 1 51 51 PHE CB C 13 38.426 0.000 . 1 . . . . . 51 PHE CB . 52351 1 234 . 1 . 1 51 51 PHE N N 15 111.538 0.000 . 1 . . . . . 51 PHE N . 52351 1 235 . 1 . 1 52 52 ASP H H 1 7.868 0.000 . 1 . . . . . 52 ASP H . 52351 1 236 . 1 . 1 52 52 ASP C C 13 174.298 0.000 . 1 . . . . . 52 ASP C . 52351 1 237 . 1 . 1 52 52 ASP CA C 13 54.871 0.000 . 1 . . . . . 52 ASP CA . 52351 1 238 . 1 . 1 52 52 ASP CB C 13 39.025 0.000 . 1 . . . . . 52 ASP CB . 52351 1 239 . 1 . 1 52 52 ASP N N 15 122.305 0.000 . 1 . . . . . 52 ASP N . 52351 1 240 . 1 . 1 53 53 THR H H 1 8.067 0.000 . 1 . . . . . 53 THR H . 52351 1 241 . 1 . 1 53 53 THR C C 13 171.622 0.000 . 1 . . . . . 53 THR C . 52351 1 242 . 1 . 1 53 53 THR CA C 13 59.931 0.000 . 1 . . . . . 53 THR CA . 52351 1 243 . 1 . 1 53 53 THR CB C 13 71.049 0.000 . 1 . . . . . 53 THR CB . 52351 1 244 . 1 . 1 53 53 THR N N 15 112.325 0.000 . 1 . . . . . 53 THR N . 52351 1 245 . 1 . 1 54 54 GLU H H 1 8.148 0.000 . 1 . . . . . 54 GLU H . 52351 1 246 . 1 . 1 54 54 GLU C C 13 175.909 0.000 . 1 . . . . . 54 GLU C . 52351 1 247 . 1 . 1 54 54 GLU CA C 13 55.204 0.000 . 1 . . . . . 54 GLU CA . 52351 1 248 . 1 . 1 54 54 GLU CB C 13 31.768 0.000 . 1 . . . . . 54 GLU CB . 52351 1 249 . 1 . 1 54 54 GLU N N 15 122.727 0.000 . 1 . . . . . 54 GLU N . 52351 1 250 . 1 . 1 57 57 ASP C C 13 177.879 0.000 . 1 . . . . . 57 ASP C . 52351 1 251 . 1 . 1 57 57 ASP CA C 13 58.333 0.000 . 1 . . . . . 57 ASP CA . 52351 1 252 . 1 . 1 57 57 ASP CB C 13 39.890 0.000 . 1 . . . . . 57 ASP CB . 52351 1 253 . 1 . 1 58 58 GLU H H 1 9.347 0.000 . 1 . . . . . 58 GLU H . 52351 1 254 . 1 . 1 58 58 GLU C C 13 178.385 0.000 . 1 . . . . . 58 GLU C . 52351 1 255 . 1 . 1 58 58 GLU CA C 13 59.265 0.000 . 1 . . . . . 58 GLU CA . 52351 1 256 . 1 . 1 58 58 GLU CB C 13 28.705 0.000 . 1 . . . . . 58 GLU CB . 52351 1 257 . 1 . 1 58 58 GLU N N 15 116.647 0.000 . 1 . . . . . 58 GLU N . 52351 1 258 . 1 . 1 59 59 GLU H H 1 7.247 0.000 . 1 . . . . . 59 GLU H . 52351 1 259 . 1 . 1 59 59 GLU C C 13 178.958 0.000 . 1 . . . . . 59 GLU C . 52351 1 260 . 1 . 1 59 59 GLU CA C 13 57.001 0.000 . 1 . . . . . 59 GLU CA . 52351 1 261 . 1 . 1 59 59 GLU CB C 13 28.705 0.000 . 1 . . . . . 59 GLU CB . 52351 1 262 . 1 . 1 59 59 GLU N N 15 116.077 0.000 . 1 . . . . . 59 GLU N . 52351 1 263 . 1 . 1 60 60 ALA H H 1 8.420 0.000 . 1 . . . . . 60 ALA H . 52351 1 264 . 1 . 1 60 60 ALA C C 13 179.317 0.000 . 1 . . . . . 60 ALA C . 52351 1 265 . 1 . 1 60 60 ALA CA C 13 55.204 0.000 . 1 . . . . . 60 ALA CA . 52351 1 266 . 1 . 1 60 60 ALA CB C 13 17.919 0.000 . 1 . . . . . 60 ALA CB . 52351 1 267 . 1 . 1 60 60 ALA N N 15 123.605 0.000 . 1 . . . . . 60 ALA N . 52351 1 268 . 1 . 1 61 61 GLU H H 1 7.589 0.000 . 1 . . . . . 61 GLU H . 52351 1 269 . 1 . 1 61 61 GLU C C 13 176.601 0.000 . 1 . . . . . 61 GLU C . 52351 1 270 . 1 . 1 61 61 GLU CA C 13 58.266 0.000 . 1 . . . . . 61 GLU CA . 52351 1 271 . 1 . 1 61 61 GLU CB C 13 29.637 0.000 . 1 . . . . . 61 GLU CB . 52351 1 272 . 1 . 1 61 61 GLU N N 15 113.282 0.000 . 1 . . . . . 61 GLU N . 52351 1 273 . 1 . 1 62 62 LYS H H 1 7.074 0.000 . 1 . . . . . 62 LYS H . 52351 1 274 . 1 . 1 62 62 LYS C C 13 177.094 0.000 . 1 . . . . . 62 LYS C . 52351 1 275 . 1 . 1 62 62 LYS CA C 13 55.936 0.000 . 1 . . . . . 62 LYS CA . 52351 1 276 . 1 . 1 62 62 LYS CB C 13 32.766 0.000 . 1 . . . . . 62 LYS CB . 52351 1 277 . 1 . 1 62 62 LYS N N 15 114.058 0.000 . 1 . . . . . 62 LYS N . 52351 1 278 . 1 . 1 63 63 ILE H H 1 7.639 0.000 . 1 . . . . . 63 ILE H . 52351 1 279 . 1 . 1 63 63 ILE C C 13 174.417 0.000 . 1 . . . . . 63 ILE C . 52351 1 280 . 1 . 1 63 63 ILE CA C 13 61.329 0.000 . 1 . . . . . 63 ILE CA . 52351 1 281 . 1 . 1 63 63 ILE CB C 13 36.162 0.000 . 1 . . . . . 63 ILE CB . 52351 1 282 . 1 . 1 63 63 ILE N N 15 122.392 0.000 . 1 . . . . . 63 ILE N . 52351 1 283 . 1 . 1 64 64 THR C C 13 175.429 0.000 . 1 . . . . . 64 THR C . 52351 1 284 . 1 . 1 64 64 THR CA C 13 61.483 0.000 . 1 . . . . . 64 THR CA . 52351 1 285 . 1 . 1 64 64 THR CB C 13 69.616 0.000 . 1 . . . . . 64 THR CB . 52351 1 286 . 1 . 1 65 65 THR H H 1 7.172 0.000 . 1 . . . . . 65 THR H . 52351 1 287 . 1 . 1 65 65 THR C C 13 174.151 0.000 . 1 . . . . . 65 THR C . 52351 1 288 . 1 . 1 65 65 THR CA C 13 58.266 0.000 . 1 . . . . . 65 THR CA . 52351 1 289 . 1 . 1 65 65 THR N N 15 110.601 0.000 . 1 . . . . . 65 THR N . 52351 1 290 . 1 . 1 66 66 VAL H H 1 8.047 0.000 . 1 . . . . . 66 VAL H . 52351 1 291 . 1 . 1 66 66 VAL C C 13 178.385 0.000 . 1 . . . . . 66 VAL C . 52351 1 292 . 1 . 1 66 66 VAL CA C 13 67.188 0.000 . 1 . . . . . 66 VAL CA . 52351 1 293 . 1 . 1 66 66 VAL CB C 13 30.702 0.000 . 1 . . . . . 66 VAL CB . 52351 1 294 . 1 . 1 66 66 VAL N N 15 121.463 0.000 . 1 . . . . . 66 VAL N . 52351 1 295 . 1 . 1 67 67 GLN H H 1 8.613 0.000 . 1 . . . . . 67 GLN H . 52351 1 296 . 1 . 1 67 67 GLN C C 13 176.761 0.000 . 1 . . . . . 67 GLN C . 52351 1 297 . 1 . 1 67 67 GLN CA C 13 58.200 0.000 . 1 . . . . . 67 GLN CA . 52351 1 298 . 1 . 1 67 67 GLN CB C 13 28.239 0.000 . 1 . . . . . 67 GLN CB . 52351 1 299 . 1 . 1 67 67 GLN N N 15 117.967 0.000 . 1 . . . . . 67 GLN N . 52351 1 300 . 1 . 1 68 68 ALA H H 1 7.859 0.000 . 1 . . . . . 68 ALA H . 52351 1 301 . 1 . 1 68 68 ALA C C 13 180.715 0.000 . 1 . . . . . 68 ALA C . 52351 1 302 . 1 . 1 68 68 ALA CA C 13 55.070 0.000 . 1 . . . . . 68 ALA CA . 52351 1 303 . 1 . 1 68 68 ALA CB C 13 18.718 0.000 . 1 . . . . . 68 ALA CB . 52351 1 304 . 1 . 1 68 68 ALA N N 15 119.341 0.000 . 1 . . . . . 68 ALA N . 52351 1 305 . 1 . 1 69 69 ALA H H 1 7.912 0.000 . 1 . . . . . 69 ALA H . 52351 1 306 . 1 . 1 69 69 ALA C C 13 177.892 0.000 . 1 . . . . . 69 ALA C . 52351 1 307 . 1 . 1 69 69 ALA CA C 13 55.670 0.000 . 1 . . . . . 69 ALA CA . 52351 1 308 . 1 . 1 69 69 ALA CB C 13 17.187 0.000 . 1 . . . . . 69 ALA CB . 52351 1 309 . 1 . 1 69 69 ALA N N 15 122.224 0.000 . 1 . . . . . 69 ALA N . 52351 1 310 . 1 . 1 70 70 ILE H H 1 8.094 0.000 . 1 . . . . . 70 ILE H . 52351 1 311 . 1 . 1 70 70 ILE C C 13 177.480 0.000 . 1 . . . . . 70 ILE C . 52351 1 312 . 1 . 1 70 70 ILE CA C 13 66.322 0.000 . 1 . . . . . 70 ILE CA . 52351 1 313 . 1 . 1 70 70 ILE CB C 13 38.292 0.000 . 1 . . . . . 70 ILE CB . 52351 1 314 . 1 . 1 70 70 ILE N N 15 118.968 0.000 . 1 . . . . . 70 ILE N . 52351 1 315 . 1 . 1 71 71 ASP H H 1 9.174 0.000 . 1 . . . . . 71 ASP H . 52351 1 316 . 1 . 1 71 71 ASP C C 13 179.464 0.000 . 1 . . . . . 71 ASP C . 52351 1 317 . 1 . 1 71 71 ASP CA C 13 57.334 0.000 . 1 . . . . . 71 ASP CA . 52351 1 318 . 1 . 1 71 71 ASP CB C 13 39.757 0.000 . 1 . . . . . 71 ASP CB . 52351 1 319 . 1 . 1 71 71 ASP N N 15 119.043 0.000 . 1 . . . . . 71 ASP N . 52351 1 320 . 1 . 1 72 72 TYR H H 1 8.162 0.000 . 1 . . . . . 72 TYR H . 52351 1 321 . 1 . 1 72 72 TYR C C 13 178.651 0.000 . 1 . . . . . 72 TYR C . 52351 1 322 . 1 . 1 72 72 TYR CA C 13 62.527 0.000 . 1 . . . . . 72 TYR CA . 52351 1 323 . 1 . 1 72 72 TYR CB C 13 38.426 0.000 . 1 . . . . . 72 TYR CB . 52351 1 324 . 1 . 1 72 72 TYR N N 15 121.533 0.000 . 1 . . . . . 72 TYR N . 52351 1 325 . 1 . 1 73 73 ILE H H 1 8.105 0.000 . 1 . . . . . 73 ILE H . 52351 1 326 . 1 . 1 73 73 ILE C C 13 178.758 0.000 . 1 . . . . . 73 ILE C . 52351 1 327 . 1 . 1 73 73 ILE CA C 13 62.660 0.000 . 1 . . . . . 73 ILE CA . 52351 1 328 . 1 . 1 73 73 ILE CB C 13 34.963 0.000 . 1 . . . . . 73 ILE CB . 52351 1 329 . 1 . 1 73 73 ILE N N 15 120.592 0.000 . 1 . . . . . 73 ILE N . 52351 1 330 . 1 . 1 74 74 ASN H H 1 8.859 0.000 . 1 . . . . . 74 ASN H . 52351 1 331 . 1 . 1 74 74 ASN C C 13 177.826 0.000 . 1 . . . . . 74 ASN C . 52351 1 332 . 1 . 1 74 74 ASN CA C 13 56.069 0.000 . 1 . . . . . 74 ASN CA . 52351 1 333 . 1 . 1 74 74 ASN CB C 13 38.559 0.000 . 1 . . . . . 74 ASN CB . 52351 1 334 . 1 . 1 74 74 ASN N N 15 118.329 0.000 . 1 . . . . . 74 ASN N . 52351 1 335 . 1 . 1 75 75 GLY H H 1 7.836 0.000 . 1 . . . . . 75 GLY H . 52351 1 336 . 1 . 1 75 75 GLY C C 13 174.457 0.000 . 1 . . . . . 75 GLY C . 52351 1 337 . 1 . 1 75 75 GLY CA C 13 45.816 0.000 . 1 . . . . . 75 GLY CA . 52351 1 338 . 1 . 1 75 75 GLY N N 15 105.208 0.000 . 1 . . . . . 75 GLY N . 52351 1 339 . 1 . 1 76 76 HIS H H 1 7.656 0.000 . 1 . . . . . 76 HIS H . 52351 1 340 . 1 . 1 76 76 HIS C C 13 175.150 0.000 . 1 . . . . . 76 HIS C . 52351 1 341 . 1 . 1 76 76 HIS CA C 13 57.334 0.000 . 1 . . . . . 76 HIS CA . 52351 1 342 . 1 . 1 76 76 HIS CB C 13 29.171 0.000 . 1 . . . . . 76 HIS CB . 52351 1 343 . 1 . 1 76 76 HIS N N 15 118.797 0.000 . 1 . . . . . 76 HIS N . 52351 1 344 . 1 . 1 77 77 GLN H H 1 7.985 0.000 . 1 . . . . . 77 GLN H . 52351 1 345 . 1 . 1 77 77 GLN C C 13 175.776 0.000 . 1 . . . . . 77 GLN C . 52351 1 346 . 1 . 1 77 77 GLN CA C 13 56.469 0.000 . 1 . . . . . 77 GLN CA . 52351 1 347 . 1 . 1 77 77 GLN CB C 13 29.304 0.000 . 1 . . . . . 77 GLN CB . 52351 1 348 . 1 . 1 77 77 GLN N N 15 119.774 0.000 . 1 . . . . . 77 GLN N . 52351 1 349 . 1 . 1 78 78 ALA H H 1 8.332 0.000 . 1 . . . . . 78 ALA H . 52351 1 350 . 1 . 1 78 78 ALA CA C 13 52.674 0.000 . 1 . . . . . 78 ALA CA . 52351 1 351 . 1 . 1 78 78 ALA CB C 13 18.718 0.000 . 1 . . . . . 78 ALA CB . 52351 1 352 . 1 . 1 78 78 ALA N N 15 124.201 0.000 . 1 . . . . . 78 ALA N . 52351 1 353 . 1 . 1 79 79 LEU H H 1 8.022 0.000 . 1 . . . . . 79 LEU H . 52351 1 354 . 1 . 1 79 79 LEU C C 13 177.493 0.000 . 1 . . . . . 79 LEU C . 52351 1 355 . 1 . 1 79 79 LEU CA C 13 55.470 0.000 . 1 . . . . . 79 LEU CA . 52351 1 356 . 1 . 1 79 79 LEU CB C 13 42.221 0.000 . 1 . . . . . 79 LEU CB . 52351 1 357 . 1 . 1 79 79 LEU N N 15 120.860 0.000 . 1 . . . . . 79 LEU N . 52351 1 358 . 1 . 1 80 80 GLU H H 1 8.306 0.000 . 1 . . . . . 80 GLU H . 52351 1 359 . 1 . 1 80 80 GLU C C 13 176.215 0.000 . 1 . . . . . 80 GLU C . 52351 1 360 . 1 . 1 80 80 GLU CA C 13 56.948 0.000 . 1 . . . . . 80 GLU CA . 52351 1 361 . 1 . 1 80 80 GLU CB C 13 29.971 0.000 . 1 . . . . . 80 GLU CB . 52351 1 362 . 1 . 1 80 80 GLU N N 15 120.642 0.000 . 1 . . . . . 80 GLU N . 52351 1 363 . 1 . 1 81 81 HIS H H 1 8.392 0.000 . 1 . . . . . 81 HIS H . 52351 1 364 . 1 . 1 81 81 HIS C C 13 178.971 0.000 . 1 . . . . . 81 HIS C . 52351 1 365 . 1 . 1 81 81 HIS CA C 13 59.798 0.000 . 1 . . . . . 81 HIS CA . 52351 1 366 . 1 . 1 81 81 HIS CB C 13 32.433 0.000 . 1 . . . . . 81 HIS CB . 52351 1 367 . 1 . 1 81 81 HIS N N 15 120.118 0.000 . 1 . . . . . 81 HIS N . 52351 1 stop_ save_