data_51858 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51858 _Entry.Title ; Backbone and side-chain chemical shift assignments of the P44A mutant of the MazE9 antitoxin in Mycobacterium tuberculosis ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2023-02-27 _Entry.Accession_date 2023-02-27 _Entry.Last_release_date 2023-02-27 _Entry.Original_release_date 2023-02-27 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Tanaya 'Basu Roy' . . . 0000-0002-1656-3209 51858 2 Siddhartha Sarma . P. . 0000-0001-7619-8904 51858 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 51858 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 257 51858 '15N chemical shifts' 129 51858 '1H chemical shifts' 373 51858 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 . . 2023-11-21 . original BMRB . 51858 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 51850 'C terminal domain (CTD) of MazE9 antitoxin' 51858 BMRB 51855 'N terminal domain of the MazE9 (nMazE9) antitoxin' 51858 BMRB 51857 'MazE9 antitoxin' 51858 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51858 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 37737533 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Insights into the solution structure and transcriptional regulation of the MazE9 antitoxin in Mycobacterium tuberculosis ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Proteins _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _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 . _Citation.Page_last . _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 Tanaya 'Basu Roy' . . . . 51858 1 2 Siddhartha Sarma . . . . 51858 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51858 _Assembly.ID 1 _Assembly.Name MazE9_P44A _Assembly.BMRB_code . _Assembly.Number_of_components 2 _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 . _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 'MazE9_P44A, Chain A' 1 $entity_1 . . yes native yes no . . . 51858 1 2 'MazE9_P44A, Chain B' 1 $entity_1 . . yes native yes no . . . 51858 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51858 _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 ; SGSMKLSVSLSDDDVAILDA YVKRAGLPSRSAGLQHAIRV LRYATLEDDYANAWQEWSAA GDTDAWEQTVGDGVGDAPR ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq ; The first 3 amino acid residues in this sequence belongs to the purification tag. The residues have been numbered starting from 1, beginning with the tag. ; _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 79 _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_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 . SER . 51858 1 2 . GLY . 51858 1 3 . SER . 51858 1 4 . MET . 51858 1 5 . LYS . 51858 1 6 . LEU . 51858 1 7 . SER . 51858 1 8 . VAL . 51858 1 9 . SER . 51858 1 10 . LEU . 51858 1 11 . SER . 51858 1 12 . ASP . 51858 1 13 . ASP . 51858 1 14 . ASP . 51858 1 15 . VAL . 51858 1 16 . ALA . 51858 1 17 . ILE . 51858 1 18 . LEU . 51858 1 19 . ASP . 51858 1 20 . ALA . 51858 1 21 . TYR . 51858 1 22 . VAL . 51858 1 23 . LYS . 51858 1 24 . ARG . 51858 1 25 . ALA . 51858 1 26 . GLY . 51858 1 27 . LEU . 51858 1 28 . PRO . 51858 1 29 . SER . 51858 1 30 . ARG . 51858 1 31 . SER . 51858 1 32 . ALA . 51858 1 33 . GLY . 51858 1 34 . LEU . 51858 1 35 . GLN . 51858 1 36 . HIS . 51858 1 37 . ALA . 51858 1 38 . ILE . 51858 1 39 . ARG . 51858 1 40 . VAL . 51858 1 41 . LEU . 51858 1 42 . ARG . 51858 1 43 . TYR . 51858 1 44 . ALA . 51858 1 45 . THR . 51858 1 46 . LEU . 51858 1 47 . GLU . 51858 1 48 . ASP . 51858 1 49 . ASP . 51858 1 50 . TYR . 51858 1 51 . ALA . 51858 1 52 . ASN . 51858 1 53 . ALA . 51858 1 54 . TRP . 51858 1 55 . GLN . 51858 1 56 . GLU . 51858 1 57 . TRP . 51858 1 58 . SER . 51858 1 59 . ALA . 51858 1 60 . ALA . 51858 1 61 . GLY . 51858 1 62 . ASP . 51858 1 63 . THR . 51858 1 64 . ASP . 51858 1 65 . ALA . 51858 1 66 . TRP . 51858 1 67 . GLU . 51858 1 68 . GLN . 51858 1 69 . THR . 51858 1 70 . VAL . 51858 1 71 . GLY . 51858 1 72 . ASP . 51858 1 73 . GLY . 51858 1 74 . VAL . 51858 1 75 . GLY . 51858 1 76 . ASP . 51858 1 77 . ALA . 51858 1 78 . PRO . 51858 1 79 . ARG . 51858 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . SER 1 1 51858 1 . GLY 2 2 51858 1 . SER 3 3 51858 1 . MET 4 4 51858 1 . LYS 5 5 51858 1 . LEU 6 6 51858 1 . SER 7 7 51858 1 . VAL 8 8 51858 1 . SER 9 9 51858 1 . LEU 10 10 51858 1 . SER 11 11 51858 1 . ASP 12 12 51858 1 . ASP 13 13 51858 1 . ASP 14 14 51858 1 . VAL 15 15 51858 1 . ALA 16 16 51858 1 . ILE 17 17 51858 1 . LEU 18 18 51858 1 . ASP 19 19 51858 1 . ALA 20 20 51858 1 . TYR 21 21 51858 1 . VAL 22 22 51858 1 . LYS 23 23 51858 1 . ARG 24 24 51858 1 . ALA 25 25 51858 1 . GLY 26 26 51858 1 . LEU 27 27 51858 1 . PRO 28 28 51858 1 . SER 29 29 51858 1 . ARG 30 30 51858 1 . SER 31 31 51858 1 . ALA 32 32 51858 1 . GLY 33 33 51858 1 . LEU 34 34 51858 1 . GLN 35 35 51858 1 . HIS 36 36 51858 1 . ALA 37 37 51858 1 . ILE 38 38 51858 1 . ARG 39 39 51858 1 . VAL 40 40 51858 1 . LEU 41 41 51858 1 . ARG 42 42 51858 1 . TYR 43 43 51858 1 . ALA 44 44 51858 1 . THR 45 45 51858 1 . LEU 46 46 51858 1 . GLU 47 47 51858 1 . ASP 48 48 51858 1 . ASP 49 49 51858 1 . TYR 50 50 51858 1 . ALA 51 51 51858 1 . ASN 52 52 51858 1 . ALA 53 53 51858 1 . TRP 54 54 51858 1 . GLN 55 55 51858 1 . GLU 56 56 51858 1 . TRP 57 57 51858 1 . SER 58 58 51858 1 . ALA 59 59 51858 1 . ALA 60 60 51858 1 . GLY 61 61 51858 1 . ASP 62 62 51858 1 . THR 63 63 51858 1 . ASP 64 64 51858 1 . ALA 65 65 51858 1 . TRP 66 66 51858 1 . GLU 67 67 51858 1 . GLN 68 68 51858 1 . THR 69 69 51858 1 . VAL 70 70 51858 1 . GLY 71 71 51858 1 . ASP 72 72 51858 1 . GLY 73 73 51858 1 . VAL 74 74 51858 1 . GLY 75 75 51858 1 . ASP 76 76 51858 1 . ALA 77 77 51858 1 . PRO 78 78 51858 1 . ARG 79 79 51858 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 51858 _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 . 1773 organism . 'Mycobacterium tuberculosis' 'Mycobacterium tuberculosis' . . Bacteria . Mycobacterium tuberculosis H37Rv . . . . . . . . . . . . 51858 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 51858 _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 . . pET21-a(+) . . . 51858 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51858 _Sample.ID 1 _Sample.Name N15-P44A _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 MazE9_P44A '[U-100% 15N]' . . 1 $entity_1 . . 425 . . uM . . . . 51858 1 2 'potassium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 51858 1 3 'sodium chloride' 'natural abundance' . . . . . . 20 . . mM . . . . 51858 1 4 'sodium azide' 'natural abundance' . . . . . . 0.01 . . % . . . . 51858 1 5 D2O 'natural abundance' . . . . . . 10 . . % . . . . 51858 1 6 EDTA 'natural abundance' . . . . . . 1 . . mM . . . . 51858 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 51858 _Sample.ID 2 _Sample.Name DL-P44A _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 MazE9_P44A '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 544 . . uM . . . . 51858 2 2 'potassium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 51858 2 3 'sodium chloride' 'natural abundance' . . . . . . 20 . . mM . . . . 51858 2 4 'sodium azide' 'natural abundance' . . . . . . 0.01 . . % . . . . 51858 2 5 D2O 'natural abundance' . . . . . . 10 . . % . . . . 51858 2 6 EDTA 'natural abundance' . . . . . . 1 . . mM . . . . 51858 2 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 51858 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'phosphate buffer pH 7.0 (298 K)' _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' 20 . mM 51858 1 pH 7 . pH 51858 1 pressure 1 . atm 51858 1 temperature 298 . K 51858 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 51858 _Sample_condition_list.ID 2 _Sample_condition_list.Name 'phosphate buffer pH 7.0 (303 K)' _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' 20 . mM 51858 2 pH 7 . pH 51858 2 pressure 1 . atm 51858 2 temperature 303 . K 51858 2 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51858 _Software.ID 1 _Software.Type . _Software.Name VNMRj _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'NMR data acquisition' . 51858 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 51858 _Software.ID 2 _Software.Type . _Software.Name TOPSPIN _Software.Version 4.1.0 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'NMR data acquisition' . 51858 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 51858 _Software.ID 3 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'NMR data processing' . 51858 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 51858 _Software.ID 4 _Software.Type . _Software.Name 'CcpNMR Analysis' _Software.Version 2.5.0 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'NMR data analysis' . 51858 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 51858 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Agilent (Varian) DDS2 600 MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model DDS2 _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength '600 MHz' save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 51858 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name 'Bruker 700 MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength '700 MHz' save_ save_NMR_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_3 _NMR_spectrometer.Entry_ID 51858 _NMR_spectrometer.ID 3 _NMR_spectrometer.Name 'Bruker 800 MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength '800 MHz' 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 51858 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51858 1 2 '3D HNHA' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51858 1 3 '3D N15 edited TOCSY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51858 1 4 '3D N15-NOESY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51858 1 5 '3D HNCACB' no no no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 51858 1 6 '3D CBCA(CO)NH' no no no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 51858 1 7 '3D C13-NOESY' no no no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 51858 1 8 '2D 1H-13C HSQC' no no no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 51858 1 9 '2D 1H-15N HSQC' no no no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51858 1 10 '3D HNCACB' no no no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51858 1 11 '3D CC(CO)NH-TOCSY' no no no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51858 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 51858 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'Chemical shift reference set for P44A_MazE9 at 30 degree celsius' _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 51858 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 na direct 1 . . . . . 51858 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 51858 1 stop_ save_ save_chem_shift_reference_2 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_2 _Chem_shift_reference.Entry_ID 51858 _Chem_shift_reference.ID 2 _Chem_shift_reference.Name 'Chemical shift reference set for P44A_MazE9 at 25 degree celsius' _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 TMS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 51858 2 H 1 TMS 'methyl protons' . . . . ppm 0.00 na direct 1 . . . . . 51858 2 N 15 TMS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 51858 2 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 51858 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'Assigned chemical shifts for P44A at 25 degree celsius' _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 2 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_2 _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' . . . 51858 1 2 '3D HNHA' . . . 51858 1 3 '3D N15 edited TOCSY' . . . 51858 1 4 '3D N15-NOESY' . . . 51858 1 5 '3D HNCACB' . . . 51858 1 6 '3D CBCA(CO)NH' . . . 51858 1 7 '3D C13-NOESY' . . . 51858 1 8 '2D 1H-13C HSQC' . . . 51858 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 2 $software_2 . . 51858 1 3 $software_3 . . 51858 1 4 $software_4 . . 51858 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 2 2 GLY CA C 13 42.546 0.022 . 1 . . . . . 2 GLY CA . 51858 1 2 . 1 . 1 3 3 SER H H 1 8.130 0.001 . 1 . . . . . 3 SER H . 51858 1 3 . 1 . 1 3 3 SER CA C 13 55.210 0.038 . 1 . . . . . 3 SER CA . 51858 1 4 . 1 . 1 3 3 SER CB C 13 62.315 0.050 . 1 . . . . . 3 SER CB . 51858 1 5 . 1 . 1 3 3 SER N N 15 115.160 0.030 . 1 . . . . . 3 SER N . 51858 1 6 . 1 . 1 4 4 MET H H 1 8.878 0.007 . 1 . . . . . 4 MET H . 51858 1 7 . 1 . 1 4 4 MET HA H 1 4.570 0.035 . 1 . . . . . 4 MET HA . 51858 1 8 . 1 . 1 4 4 MET HB2 H 1 1.889 0.013 . 1 . . . . . 4 MET HB2 . 51858 1 9 . 1 . 1 4 4 MET HB3 H 1 1.889 0.013 . 1 . . . . . 4 MET HB3 . 51858 1 10 . 1 . 1 4 4 MET HG2 H 1 2.334 0.020 . 1 . . . . . 4 MET HG2 . 51858 1 11 . 1 . 1 4 4 MET HG3 H 1 2.334 0.020 . 1 . . . . . 4 MET HG3 . 51858 1 12 . 1 . 1 4 4 MET CA C 13 52.166 0.020 . 1 . . . . . 4 MET CA . 51858 1 13 . 1 . 1 4 4 MET CB C 13 32.422 0.030 . 1 . . . . . 4 MET CB . 51858 1 14 . 1 . 1 4 4 MET N N 15 122.415 0.039 . 1 . . . . . 4 MET N . 51858 1 15 . 1 . 1 5 5 LYS H H 1 8.321 0.004 . 1 . . . . . 5 LYS H . 51858 1 16 . 1 . 1 5 5 LYS HA H 1 4.895 0.026 . 1 . . . . . 5 LYS HA . 51858 1 17 . 1 . 1 5 5 LYS HB2 H 1 1.529 0.027 . 2 . . . . . 5 LYS HB2 . 51858 1 18 . 1 . 1 5 5 LYS HB3 H 1 1.532 0.028 . 2 . . . . . 5 LYS HB3 . 51858 1 19 . 1 . 1 5 5 LYS HG2 H 1 1.231 0.007 . 2 . . . . . 5 LYS HG2 . 51858 1 20 . 1 . 1 5 5 LYS HG3 H 1 1.148 0.015 . 2 . . . . . 5 LYS HG3 . 51858 1 21 . 1 . 1 5 5 LYS HD2 H 1 1.447 0.001 . 1 . . . . . 5 LYS HD2 . 51858 1 22 . 1 . 1 5 5 LYS HD3 H 1 1.447 0.001 . 1 . . . . . 5 LYS HD3 . 51858 1 23 . 1 . 1 5 5 LYS HE2 H 1 2.765 0.004 . 1 . . . . . 5 LYS HE2 . 51858 1 24 . 1 . 1 5 5 LYS HE3 H 1 2.765 0.004 . 1 . . . . . 5 LYS HE3 . 51858 1 25 . 1 . 1 5 5 LYS CA C 13 52.529 0.106 . 1 . . . . . 5 LYS CA . 51858 1 26 . 1 . 1 5 5 LYS CB C 13 30.447 0.018 . 1 . . . . . 5 LYS CB . 51858 1 27 . 1 . 1 5 5 LYS N N 15 123.489 0.066 . 1 . . . . . 5 LYS N . 51858 1 28 . 1 . 1 6 6 LEU H H 1 8.843 0.008 . 1 . . . . . 6 LEU H . 51858 1 29 . 1 . 1 6 6 LEU HA H 1 4.595 0.005 . 1 . . . . . 6 LEU HA . 51858 1 30 . 1 . 1 6 6 LEU HB2 H 1 1.419 0.009 . 1 . . . . . 6 LEU HB2 . 51858 1 31 . 1 . 1 6 6 LEU HB3 H 1 1.419 0.009 . 1 . . . . . 6 LEU HB3 . 51858 1 32 . 1 . 1 6 6 LEU HG H 1 1.263 0.010 . 1 . . . . . 6 LEU HG . 51858 1 33 . 1 . 1 6 6 LEU HD11 H 1 0.666 0.004 . 2 . . . . . 6 LEU HD11 . 51858 1 34 . 1 . 1 6 6 LEU HD12 H 1 0.666 0.004 . 2 . . . . . 6 LEU HD12 . 51858 1 35 . 1 . 1 6 6 LEU HD13 H 1 0.666 0.004 . 2 . . . . . 6 LEU HD13 . 51858 1 36 . 1 . 1 6 6 LEU HD21 H 1 0.681 0.003 . 2 . . . . . 6 LEU HD21 . 51858 1 37 . 1 . 1 6 6 LEU HD22 H 1 0.681 0.003 . 2 . . . . . 6 LEU HD22 . 51858 1 38 . 1 . 1 6 6 LEU HD23 H 1 0.681 0.003 . 2 . . . . . 6 LEU HD23 . 51858 1 39 . 1 . 1 6 6 LEU CA C 13 51.075 0.071 . 1 . . . . . 6 LEU CA . 51858 1 40 . 1 . 1 6 6 LEU CB C 13 42.472 0.028 . 1 . . . . . 6 LEU CB . 51858 1 41 . 1 . 1 6 6 LEU N N 15 125.748 0.063 . 1 . . . . . 6 LEU N . 51858 1 42 . 1 . 1 7 7 SER H H 1 8.317 0.006 . 1 . . . . . 7 SER H . 51858 1 43 . 1 . 1 7 7 SER HA H 1 5.226 0.014 . 1 . . . . . 7 SER HA . 51858 1 44 . 1 . 1 7 7 SER HB2 H 1 3.568 0.000 . 2 . . . . . 7 SER HB2 . 51858 1 45 . 1 . 1 7 7 SER HB3 H 1 3.565 0.015 . 2 . . . . . 7 SER HB3 . 51858 1 46 . 1 . 1 7 7 SER CA C 13 54.321 0.053 . 1 . . . . . 7 SER CA . 51858 1 47 . 1 . 1 7 7 SER CB C 13 61.539 0.120 . 1 . . . . . 7 SER CB . 51858 1 48 . 1 . 1 7 7 SER N N 15 117.316 0.045 . 1 . . . . . 7 SER N . 51858 1 49 . 1 . 1 8 8 VAL H H 1 8.833 0.005 . 1 . . . . . 8 VAL H . 51858 1 50 . 1 . 1 8 8 VAL HA H 1 4.432 0.019 . 1 . . . . . 8 VAL HA . 51858 1 51 . 1 . 1 8 8 VAL HB H 1 1.890 0.007 . 1 . . . . . 8 VAL HB . 51858 1 52 . 1 . 1 8 8 VAL HG11 H 1 0.693 0.002 . 1 . . . . . 8 VAL HG11 . 51858 1 53 . 1 . 1 8 8 VAL HG12 H 1 0.693 0.002 . 1 . . . . . 8 VAL HG12 . 51858 1 54 . 1 . 1 8 8 VAL HG13 H 1 0.693 0.002 . 1 . . . . . 8 VAL HG13 . 51858 1 55 . 1 . 1 8 8 VAL HG21 H 1 0.693 0.002 . 1 . . . . . 8 VAL HG21 . 51858 1 56 . 1 . 1 8 8 VAL HG22 H 1 0.693 0.002 . 1 . . . . . 8 VAL HG22 . 51858 1 57 . 1 . 1 8 8 VAL HG23 H 1 0.693 0.002 . 1 . . . . . 8 VAL HG23 . 51858 1 58 . 1 . 1 8 8 VAL CA C 13 56.829 0.036 . 1 . . . . . 8 VAL CA . 51858 1 59 . 1 . 1 8 8 VAL CB C 13 32.369 0.031 . 1 . . . . . 8 VAL CB . 51858 1 60 . 1 . 1 8 8 VAL N N 15 122.044 0.060 . 1 . . . . . 8 VAL N . 51858 1 61 . 1 . 1 9 9 SER H H 1 8.385 0.005 . 1 . . . . . 9 SER H . 51858 1 62 . 1 . 1 9 9 SER HA H 1 5.098 0.013 . 1 . . . . . 9 SER HA . 51858 1 63 . 1 . 1 9 9 SER HB2 H 1 3.562 0.007 . 2 . . . . . 9 SER HB2 . 51858 1 64 . 1 . 1 9 9 SER HB3 H 1 3.555 0.024 . 2 . . . . . 9 SER HB3 . 51858 1 65 . 1 . 1 9 9 SER CA C 13 54.575 0.045 . 1 . . . . . 9 SER CA . 51858 1 66 . 1 . 1 9 9 SER CB C 13 61.206 0.045 . 1 . . . . . 9 SER CB . 51858 1 67 . 1 . 1 9 9 SER N N 15 120.578 0.051 . 1 . . . . . 9 SER N . 51858 1 68 . 1 . 1 10 10 LEU H H 1 8.562 0.007 . 1 . . . . . 10 LEU H . 51858 1 69 . 1 . 1 10 10 LEU HA H 1 4.837 0.023 . 1 . . . . . 10 LEU HA . 51858 1 70 . 1 . 1 10 10 LEU HB2 H 1 1.452 0.010 . 1 . . . . . 10 LEU HB2 . 51858 1 71 . 1 . 1 10 10 LEU HB3 H 1 1.452 0.010 . 1 . . . . . 10 LEU HB3 . 51858 1 72 . 1 . 1 10 10 LEU HG H 1 0.792 0.016 . 1 . . . . . 10 LEU HG . 51858 1 73 . 1 . 1 10 10 LEU HD11 H 1 0.623 0.007 . 2 . . . . . 10 LEU HD11 . 51858 1 74 . 1 . 1 10 10 LEU HD12 H 1 0.623 0.007 . 2 . . . . . 10 LEU HD12 . 51858 1 75 . 1 . 1 10 10 LEU HD13 H 1 0.623 0.007 . 2 . . . . . 10 LEU HD13 . 51858 1 76 . 1 . 1 10 10 LEU HD21 H 1 0.745 0.000 . 2 . . . . . 10 LEU HD21 . 51858 1 77 . 1 . 1 10 10 LEU HD22 H 1 0.745 0.000 . 2 . . . . . 10 LEU HD22 . 51858 1 78 . 1 . 1 10 10 LEU HD23 H 1 0.745 0.000 . 2 . . . . . 10 LEU HD23 . 51858 1 79 . 1 . 1 10 10 LEU CA C 13 50.038 0.037 . 1 . . . . . 10 LEU CA . 51858 1 80 . 1 . 1 10 10 LEU CB C 13 43.926 0.016 . 1 . . . . . 10 LEU CB . 51858 1 81 . 1 . 1 10 10 LEU N N 15 124.964 0.047 . 1 . . . . . 10 LEU N . 51858 1 82 . 1 . 1 11 11 SER H H 1 9.394 0.006 . 1 . . . . . 11 SER H . 51858 1 83 . 1 . 1 11 11 SER HA H 1 4.639 0.022 . 1 . . . . . 11 SER HA . 51858 1 84 . 1 . 1 11 11 SER HB2 H 1 3.917 0.019 . 1 . . . . . 11 SER HB2 . 51858 1 85 . 1 . 1 11 11 SER CA C 13 54.681 0.019 . 1 . . . . . 11 SER CA . 51858 1 86 . 1 . 1 11 11 SER CB C 13 62.647 0.013 . 1 . . . . . 11 SER CB . 51858 1 87 . 1 . 1 11 11 SER N N 15 118.333 0.045 . 1 . . . . . 11 SER N . 51858 1 88 . 1 . 1 12 12 ASP H H 1 8.547 0.002 . 1 . . . . . 12 ASP H . 51858 1 89 . 1 . 1 12 12 ASP HA H 1 4.151 0.021 . 1 . . . . . 12 ASP HA . 51858 1 90 . 1 . 1 12 12 ASP HB2 H 1 2.553 0.019 . 2 . . . . . 12 ASP HB2 . 51858 1 91 . 1 . 1 12 12 ASP HB3 H 1 2.362 0.000 . 2 . . . . . 12 ASP HB3 . 51858 1 92 . 1 . 1 12 12 ASP CA C 13 55.071 0.032 . 1 . . . . . 12 ASP CA . 51858 1 93 . 1 . 1 12 12 ASP CB C 13 37.165 0.010 . 1 . . . . . 12 ASP CB . 51858 1 94 . 1 . 1 12 12 ASP N N 15 121.318 0.082 . 1 . . . . . 12 ASP N . 51858 1 95 . 1 . 1 13 13 ASP H H 1 8.199 0.003 . 1 . . . . . 13 ASP H . 51858 1 96 . 1 . 1 13 13 ASP HA H 1 4.305 0.003 . 1 . . . . . 13 ASP HA . 51858 1 97 . 1 . 1 13 13 ASP HB2 H 1 2.481 0.017 . 1 . . . . . 13 ASP HB2 . 51858 1 98 . 1 . 1 13 13 ASP CA C 13 54.455 0.024 . 1 . . . . . 13 ASP CA . 51858 1 99 . 1 . 1 13 13 ASP CB C 13 38.070 0.012 . 1 . . . . . 13 ASP CB . 51858 1 100 . 1 . 1 13 13 ASP N N 15 119.571 0.077 . 1 . . . . . 13 ASP N . 51858 1 101 . 1 . 1 14 14 ASP H H 1 7.694 0.008 . 1 . . . . . 14 ASP H . 51858 1 102 . 1 . 1 14 14 ASP HA H 1 4.301 0.023 . 1 . . . . . 14 ASP HA . 51858 1 103 . 1 . 1 14 14 ASP HB2 H 1 2.948 0.006 . 1 . . . . . 14 ASP HB2 . 51858 1 104 . 1 . 1 14 14 ASP HB3 H 1 2.948 0.006 . 1 . . . . . 14 ASP HB3 . 51858 1 105 . 1 . 1 14 14 ASP CA C 13 54.869 0.061 . 1 . . . . . 14 ASP CA . 51858 1 106 . 1 . 1 14 14 ASP CB C 13 38.628 0.079 . 1 . . . . . 14 ASP CB . 51858 1 107 . 1 . 1 14 14 ASP N N 15 121.009 0.126 . 1 . . . . . 14 ASP N . 51858 1 108 . 1 . 1 15 15 VAL H H 1 8.168 0.009 . 1 . . . . . 15 VAL H . 51858 1 109 . 1 . 1 15 15 VAL HA H 1 3.322 0.017 . 1 . . . . . 15 VAL HA . 51858 1 110 . 1 . 1 15 15 VAL HB H 1 1.981 0.004 . 1 . . . . . 15 VAL HB . 51858 1 111 . 1 . 1 15 15 VAL HG11 H 1 0.809 0.020 . 2 . . . . . 15 VAL HG11 . 51858 1 112 . 1 . 1 15 15 VAL HG12 H 1 0.809 0.020 . 2 . . . . . 15 VAL HG12 . 51858 1 113 . 1 . 1 15 15 VAL HG13 H 1 0.809 0.020 . 2 . . . . . 15 VAL HG13 . 51858 1 114 . 1 . 1 15 15 VAL HG21 H 1 0.880 0.022 . 2 . . . . . 15 VAL HG21 . 51858 1 115 . 1 . 1 15 15 VAL HG22 H 1 0.880 0.022 . 2 . . . . . 15 VAL HG22 . 51858 1 116 . 1 . 1 15 15 VAL HG23 H 1 0.880 0.022 . 2 . . . . . 15 VAL HG23 . 51858 1 117 . 1 . 1 15 15 VAL CA C 13 64.135 0.043 . 1 . . . . . 15 VAL CA . 51858 1 118 . 1 . 1 15 15 VAL CB C 13 28.696 0.013 . 1 . . . . . 15 VAL CB . 51858 1 119 . 1 . 1 15 15 VAL N N 15 119.722 0.065 . 1 . . . . . 15 VAL N . 51858 1 120 . 1 . 1 16 16 ALA H H 1 7.747 0.003 . 1 . . . . . 16 ALA H . 51858 1 121 . 1 . 1 16 16 ALA HA H 1 4.137 0.022 . 1 . . . . . 16 ALA HA . 51858 1 122 . 1 . 1 16 16 ALA HB1 H 1 1.459 0.020 . 1 . . . . . 16 ALA HB1 . 51858 1 123 . 1 . 1 16 16 ALA HB2 H 1 1.459 0.020 . 1 . . . . . 16 ALA HB2 . 51858 1 124 . 1 . 1 16 16 ALA HB3 H 1 1.459 0.020 . 1 . . . . . 16 ALA HB3 . 51858 1 125 . 1 . 1 16 16 ALA CA C 13 52.633 0.041 . 1 . . . . . 16 ALA CA . 51858 1 126 . 1 . 1 16 16 ALA CB C 13 14.925 0.096 . 1 . . . . . 16 ALA CB . 51858 1 127 . 1 . 1 16 16 ALA N N 15 121.455 0.084 . 1 . . . . . 16 ALA N . 51858 1 128 . 1 . 1 17 17 ILE H H 1 7.537 0.005 . 1 . . . . . 17 ILE H . 51858 1 129 . 1 . 1 17 17 ILE HA H 1 3.587 0.017 . 1 . . . . . 17 ILE HA . 51858 1 130 . 1 . 1 17 17 ILE HB H 1 1.900 0.021 . 1 . . . . . 17 ILE HB . 51858 1 131 . 1 . 1 17 17 ILE HG21 H 1 0.718 0.011 . 1 . . . . . 17 ILE HG21 . 51858 1 132 . 1 . 1 17 17 ILE HG22 H 1 0.718 0.011 . 1 . . . . . 17 ILE HG22 . 51858 1 133 . 1 . 1 17 17 ILE HG23 H 1 0.718 0.011 . 1 . . . . . 17 ILE HG23 . 51858 1 134 . 1 . 1 17 17 ILE HD11 H 1 0.737 0.007 . 1 . . . . . 17 ILE HD11 . 51858 1 135 . 1 . 1 17 17 ILE HD12 H 1 0.737 0.007 . 1 . . . . . 17 ILE HD12 . 51858 1 136 . 1 . 1 17 17 ILE HD13 H 1 0.737 0.007 . 1 . . . . . 17 ILE HD13 . 51858 1 137 . 1 . 1 17 17 ILE CA C 13 62.229 0.065 . 1 . . . . . 17 ILE CA . 51858 1 138 . 1 . 1 17 17 ILE CB C 13 34.990 0.000 . 1 . . . . . 17 ILE CB . 51858 1 139 . 1 . 1 17 17 ILE N N 15 120.417 0.051 . 1 . . . . . 17 ILE N . 51858 1 140 . 1 . 1 18 18 LEU H H 1 7.940 0.002 . 1 . . . . . 18 LEU H . 51858 1 141 . 1 . 1 18 18 LEU HA H 1 4.026 0.003 . 1 . . . . . 18 LEU HA . 51858 1 142 . 1 . 1 18 18 LEU HB2 H 1 1.278 0.014 . 1 . . . . . 18 LEU HB2 . 51858 1 143 . 1 . 1 18 18 LEU CA C 13 55.436 0.020 . 1 . . . . . 18 LEU CA . 51858 1 144 . 1 . 1 18 18 LEU CB C 13 39.557 0.089 . 1 . . . . . 18 LEU CB . 51858 1 145 . 1 . 1 18 18 LEU N N 15 122.505 0.025 . 1 . . . . . 18 LEU N . 51858 1 146 . 1 . 1 19 19 ASP H H 1 9.233 0.004 . 1 . . . . . 19 ASP H . 51858 1 147 . 1 . 1 19 19 ASP HA H 1 4.254 0.015 . 1 . . . . . 19 ASP HA . 51858 1 148 . 1 . 1 19 19 ASP HB2 H 1 2.611 0.000 . 2 . . . . . 19 ASP HB2 . 51858 1 149 . 1 . 1 19 19 ASP HB3 H 1 2.458 0.020 . 2 . . . . . 19 ASP HB3 . 51858 1 150 . 1 . 1 19 19 ASP CA C 13 54.576 0.065 . 1 . . . . . 19 ASP CA . 51858 1 151 . 1 . 1 19 19 ASP CB C 13 36.737 0.037 . 1 . . . . . 19 ASP CB . 51858 1 152 . 1 . 1 19 19 ASP N N 15 119.200 0.064 . 1 . . . . . 19 ASP N . 51858 1 153 . 1 . 1 20 20 ALA H H 1 7.919 0.005 . 1 . . . . . 20 ALA H . 51858 1 154 . 1 . 1 20 20 ALA HA H 1 4.106 0.024 . 1 . . . . . 20 ALA HA . 51858 1 155 . 1 . 1 20 20 ALA HB1 H 1 1.472 0.019 . 1 . . . . . 20 ALA HB1 . 51858 1 156 . 1 . 1 20 20 ALA HB2 H 1 1.472 0.019 . 1 . . . . . 20 ALA HB2 . 51858 1 157 . 1 . 1 20 20 ALA HB3 H 1 1.472 0.019 . 1 . . . . . 20 ALA HB3 . 51858 1 158 . 1 . 1 20 20 ALA CA C 13 52.376 0.028 . 1 . . . . . 20 ALA CA . 51858 1 159 . 1 . 1 20 20 ALA CB C 13 15.019 0.056 . 1 . . . . . 20 ALA CB . 51858 1 160 . 1 . 1 20 20 ALA N N 15 123.637 0.087 . 1 . . . . . 20 ALA N . 51858 1 161 . 1 . 1 21 21 TYR H H 1 8.136 0.006 . 1 . . . . . 21 TYR H . 51858 1 162 . 1 . 1 21 21 TYR HA H 1 3.934 0.011 . 1 . . . . . 21 TYR HA . 51858 1 163 . 1 . 1 21 21 TYR HB2 H 1 3.046 0.012 . 1 . . . . . 21 TYR HB2 . 51858 1 164 . 1 . 1 21 21 TYR HD1 H 1 6.773 0.003 . 1 . . . . . 21 TYR HD1 . 51858 1 165 . 1 . 1 21 21 TYR HD2 H 1 6.773 0.003 . 1 . . . . . 21 TYR HD2 . 51858 1 166 . 1 . 1 21 21 TYR HE1 H 1 6.593 0.015 . 1 . . . . . 21 TYR HE1 . 51858 1 167 . 1 . 1 21 21 TYR HE2 H 1 6.593 0.015 . 1 . . . . . 21 TYR HE2 . 51858 1 168 . 1 . 1 21 21 TYR CA C 13 59.599 0.068 . 1 . . . . . 21 TYR CA . 51858 1 169 . 1 . 1 21 21 TYR CB C 13 35.658 0.044 . 1 . . . . . 21 TYR CB . 51858 1 170 . 1 . 1 21 21 TYR N N 15 121.674 0.109 . 1 . . . . . 21 TYR N . 51858 1 171 . 1 . 1 22 22 VAL H H 1 8.721 0.009 . 1 . . . . . 22 VAL H . 51858 1 172 . 1 . 1 22 22 VAL HA H 1 3.295 0.014 . 1 . . . . . 22 VAL HA . 51858 1 173 . 1 . 1 22 22 VAL HB H 1 2.132 0.012 . 1 . . . . . 22 VAL HB . 51858 1 174 . 1 . 1 22 22 VAL HG11 H 1 0.989 0.018 . 2 . . . . . 22 VAL HG11 . 51858 1 175 . 1 . 1 22 22 VAL HG12 H 1 0.989 0.018 . 2 . . . . . 22 VAL HG12 . 51858 1 176 . 1 . 1 22 22 VAL HG13 H 1 0.989 0.018 . 2 . . . . . 22 VAL HG13 . 51858 1 177 . 1 . 1 22 22 VAL HG21 H 1 0.627 0.007 . 2 . . . . . 22 VAL HG21 . 51858 1 178 . 1 . 1 22 22 VAL HG22 H 1 0.627 0.007 . 2 . . . . . 22 VAL HG22 . 51858 1 179 . 1 . 1 22 22 VAL HG23 H 1 0.627 0.007 . 2 . . . . . 22 VAL HG23 . 51858 1 180 . 1 . 1 22 22 VAL CA C 13 64.461 0.062 . 1 . . . . . 22 VAL CA . 51858 1 181 . 1 . 1 22 22 VAL CB C 13 29.307 0.107 . 1 . . . . . 22 VAL CB . 51858 1 182 . 1 . 1 22 22 VAL CG1 C 13 21.773 0.000 . 1 . . . . . 22 VAL CG1 . 51858 1 183 . 1 . 1 22 22 VAL N N 15 119.191 0.041 . 1 . . . . . 22 VAL N . 51858 1 184 . 1 . 1 23 23 LYS H H 1 7.570 0.006 . 1 . . . . . 23 LYS H . 51858 1 185 . 1 . 1 23 23 LYS HA H 1 4.012 0.008 . 1 . . . . . 23 LYS HA . 51858 1 186 . 1 . 1 23 23 LYS HB2 H 1 1.780 0.007 . 1 . . . . . 23 LYS HB2 . 51858 1 187 . 1 . 1 23 23 LYS HB3 H 1 1.780 0.007 . 1 . . . . . 23 LYS HB3 . 51858 1 188 . 1 . 1 23 23 LYS HG2 H 1 1.329 0.005 . 2 . . . . . 23 LYS HG2 . 51858 1 189 . 1 . 1 23 23 LYS HG3 H 1 1.176 0.016 . 2 . . . . . 23 LYS HG3 . 51858 1 190 . 1 . 1 23 23 LYS HD2 H 1 1.568 0.000 . 1 . . . . . 23 LYS HD2 . 51858 1 191 . 1 . 1 23 23 LYS HE2 H 1 3.054 0.000 . 1 . . . . . 23 LYS HE2 . 51858 1 192 . 1 . 1 23 23 LYS CA C 13 56.379 0.044 . 1 . . . . . 23 LYS CA . 51858 1 193 . 1 . 1 23 23 LYS CB C 13 29.835 0.034 . 1 . . . . . 23 LYS CB . 51858 1 194 . 1 . 1 23 23 LYS N N 15 117.132 0.075 . 1 . . . . . 23 LYS N . 51858 1 195 . 1 . 1 24 24 ARG H H 1 7.919 0.004 . 1 . . . . . 24 ARG H . 51858 1 196 . 1 . 1 24 24 ARG HA H 1 3.924 0.009 . 1 . . . . . 24 ARG HA . 51858 1 197 . 1 . 1 24 24 ARG HB2 H 1 1.749 0.011 . 1 . . . . . 24 ARG HB2 . 51858 1 198 . 1 . 1 24 24 ARG HG2 H 1 1.561 0.003 . 1 . . . . . 24 ARG HG2 . 51858 1 199 . 1 . 1 24 24 ARG HD2 H 1 3.072 0.003 . 1 . . . . . 24 ARG HD2 . 51858 1 200 . 1 . 1 24 24 ARG CA C 13 56.385 0.035 . 1 . . . . . 24 ARG CA . 51858 1 201 . 1 . 1 24 24 ARG CB C 13 27.273 0.020 . 1 . . . . . 24 ARG CB . 51858 1 202 . 1 . 1 24 24 ARG N N 15 120.784 0.106 . 1 . . . . . 24 ARG N . 51858 1 203 . 1 . 1 25 25 ALA H H 1 8.423 0.006 . 1 . . . . . 25 ALA H . 51858 1 204 . 1 . 1 25 25 ALA HA H 1 4.070 0.024 . 1 . . . . . 25 ALA HA . 51858 1 205 . 1 . 1 25 25 ALA HB1 H 1 0.796 0.016 . 1 . . . . . 25 ALA HB1 . 51858 1 206 . 1 . 1 25 25 ALA HB2 H 1 0.796 0.016 . 1 . . . . . 25 ALA HB2 . 51858 1 207 . 1 . 1 25 25 ALA HB3 H 1 0.796 0.016 . 1 . . . . . 25 ALA HB3 . 51858 1 208 . 1 . 1 25 25 ALA CA C 13 49.271 0.052 . 1 . . . . . 25 ALA CA . 51858 1 209 . 1 . 1 25 25 ALA CB C 13 15.744 0.042 . 1 . . . . . 25 ALA CB . 51858 1 210 . 1 . 1 25 25 ALA N N 15 118.897 0.055 . 1 . . . . . 25 ALA N . 51858 1 211 . 1 . 1 26 26 GLY H H 1 7.434 0.004 . 1 . . . . . 26 GLY H . 51858 1 212 . 1 . 1 26 26 GLY HA2 H 1 3.779 0.009 . 1 . . . . . 26 GLY HA2 . 51858 1 213 . 1 . 1 26 26 GLY HA3 H 1 3.779 0.009 . 1 . . . . . 26 GLY HA3 . 51858 1 214 . 1 . 1 26 26 GLY CA C 13 43.884 0.024 . 1 . . . . . 26 GLY CA . 51858 1 215 . 1 . 1 26 26 GLY N N 15 108.117 0.096 . 1 . . . . . 26 GLY N . 51858 1 216 . 1 . 1 27 27 LEU H H 1 7.941 0.004 . 1 . . . . . 27 LEU H . 51858 1 217 . 1 . 1 27 27 LEU HA H 1 4.448 0.015 . 1 . . . . . 27 LEU HA . 51858 1 218 . 1 . 1 27 27 LEU HB2 H 1 1.764 0.000 . 1 . . . . . 27 LEU HB2 . 51858 1 219 . 1 . 1 27 27 LEU HG H 1 1.612 0.019 . 1 . . . . . 27 LEU HG . 51858 1 220 . 1 . 1 27 27 LEU HD11 H 1 0.333 0.017 . 2 . . . . . 27 LEU HD11 . 51858 1 221 . 1 . 1 27 27 LEU HD12 H 1 0.333 0.017 . 2 . . . . . 27 LEU HD12 . 51858 1 222 . 1 . 1 27 27 LEU HD13 H 1 0.333 0.017 . 2 . . . . . 27 LEU HD13 . 51858 1 223 . 1 . 1 27 27 LEU HD21 H 1 0.634 0.013 . 2 . . . . . 27 LEU HD21 . 51858 1 224 . 1 . 1 27 27 LEU HD22 H 1 0.634 0.013 . 2 . . . . . 27 LEU HD22 . 51858 1 225 . 1 . 1 27 27 LEU HD23 H 1 0.634 0.013 . 2 . . . . . 27 LEU HD23 . 51858 1 226 . 1 . 1 27 27 LEU CA C 13 49.558 0.091 . 1 . . . . . 27 LEU CA . 51858 1 227 . 1 . 1 27 27 LEU CB C 13 39.588 0.000 . 1 . . . . . 27 LEU CB . 51858 1 228 . 1 . 1 27 27 LEU N N 15 118.612 0.113 . 1 . . . . . 27 LEU N . 51858 1 229 . 1 . 1 28 28 PRO HA H 1 4.357 0.027 . 1 . . . . . 28 PRO HA . 51858 1 230 . 1 . 1 28 28 PRO HB2 H 1 1.974 0.000 . 1 . . . . . 28 PRO HB2 . 51858 1 231 . 1 . 1 28 28 PRO HG2 H 1 1.805 0.005 . 1 . . . . . 28 PRO HG2 . 51858 1 232 . 1 . 1 28 28 PRO HD2 H 1 3.654 0.028 . 2 . . . . . 28 PRO HD2 . 51858 1 233 . 1 . 1 28 28 PRO HD3 H 1 3.355 0.049 . 2 . . . . . 28 PRO HD3 . 51858 1 234 . 1 . 1 28 28 PRO CA C 13 61.393 0.046 . 1 . . . . . 28 PRO CA . 51858 1 235 . 1 . 1 28 28 PRO CB C 13 29.762 0.005 . 1 . . . . . 28 PRO CB . 51858 1 236 . 1 . 1 29 29 SER H H 1 6.735 0.007 . 1 . . . . . 29 SER H . 51858 1 237 . 1 . 1 29 29 SER HA H 1 4.708 0.006 . 1 . . . . . 29 SER HA . 51858 1 238 . 1 . 1 29 29 SER HB2 H 1 3.862 0.016 . 1 . . . . . 29 SER HB2 . 51858 1 239 . 1 . 1 29 29 SER CA C 13 53.818 0.087 . 1 . . . . . 29 SER CA . 51858 1 240 . 1 . 1 29 29 SER CB C 13 63.593 0.031 . 1 . . . . . 29 SER CB . 51858 1 241 . 1 . 1 29 29 SER N N 15 108.734 0.056 . 1 . . . . . 29 SER N . 51858 1 242 . 1 . 1 30 30 ARG H H 1 9.064 0.007 . 1 . . . . . 30 ARG H . 51858 1 243 . 1 . 1 30 30 ARG HA H 1 3.956 0.015 . 1 . . . . . 30 ARG HA . 51858 1 244 . 1 . 1 30 30 ARG HG2 H 1 1.516 0.000 . 1 . . . . . 30 ARG HG2 . 51858 1 245 . 1 . 1 30 30 ARG HD2 H 1 3.142 0.000 . 1 . . . . . 30 ARG HD2 . 51858 1 246 . 1 . 1 30 30 ARG HE H 1 9.803 0.000 . 1 . . . . . 30 ARG HE . 51858 1 247 . 1 . 1 30 30 ARG CA C 13 57.895 0.000 . 1 . . . . . 30 ARG CA . 51858 1 248 . 1 . 1 30 30 ARG CB C 13 28.190 0.000 . 1 . . . . . 30 ARG CB . 51858 1 249 . 1 . 1 30 30 ARG N N 15 119.948 0.054 . 1 . . . . . 30 ARG N . 51858 1 250 . 1 . 1 30 30 ARG NE N 15 85.146 0.002 . 1 . . . . . 30 ARG NE . 51858 1 251 . 1 . 1 31 31 SER H H 1 8.393 0.004 . 1 . . . . . 31 SER H . 51858 1 252 . 1 . 1 31 31 SER HA H 1 4.187 0.002 . 1 . . . . . 31 SER HA . 51858 1 253 . 1 . 1 31 31 SER HB2 H 1 3.901 0.000 . 1 . . . . . 31 SER HB2 . 51858 1 254 . 1 . 1 31 31 SER N N 15 114.964 0.057 . 1 . . . . . 31 SER N . 51858 1 255 . 1 . 1 33 33 GLY H H 1 7.587 0.005 . 1 . . . . . 33 GLY H . 51858 1 256 . 1 . 1 33 33 GLY HA2 H 1 3.619 0.011 . 1 . . . . . 33 GLY HA2 . 51858 1 257 . 1 . 1 33 33 GLY CA C 13 44.900 0.006 . 1 . . . . . 33 GLY CA . 51858 1 258 . 1 . 1 33 33 GLY N N 15 104.105 0.142 . 1 . . . . . 33 GLY N . 51858 1 259 . 1 . 1 34 34 LEU H H 1 8.028 0.007 . 1 . . . . . 34 LEU H . 51858 1 260 . 1 . 1 34 34 LEU HA H 1 4.047 0.000 . 1 . . . . . 34 LEU HA . 51858 1 261 . 1 . 1 34 34 LEU HB2 H 1 1.355 0.000 . 1 . . . . . 34 LEU HB2 . 51858 1 262 . 1 . 1 34 34 LEU HG H 1 1.269 0.000 . 1 . . . . . 34 LEU HG . 51858 1 263 . 1 . 1 34 34 LEU HD11 H 1 0.696 0.001 . 1 . . . . . 34 LEU HD11 . 51858 1 264 . 1 . 1 34 34 LEU HD12 H 1 0.696 0.001 . 1 . . . . . 34 LEU HD12 . 51858 1 265 . 1 . 1 34 34 LEU HD13 H 1 0.696 0.001 . 1 . . . . . 34 LEU HD13 . 51858 1 266 . 1 . 1 34 34 LEU N N 15 121.409 0.154 . 1 . . . . . 34 LEU N . 51858 1 267 . 1 . 1 35 35 GLN H H 1 8.008 0.008 . 1 . . . . . 35 GLN H . 51858 1 268 . 1 . 1 35 35 GLN HA H 1 3.742 0.000 . 1 . . . . . 35 GLN HA . 51858 1 269 . 1 . 1 35 35 GLN HG2 H 1 2.529 0.003 . 2 . . . . . 35 GLN HG2 . 51858 1 270 . 1 . 1 35 35 GLN HG3 H 1 2.310 0.016 . 2 . . . . . 35 GLN HG3 . 51858 1 271 . 1 . 1 35 35 GLN HE21 H 1 7.900 0.004 . 1 . . . . . 35 GLN HE21 . 51858 1 272 . 1 . 1 35 35 GLN HE22 H 1 6.783 0.004 . 1 . . . . . 35 GLN HE22 . 51858 1 273 . 1 . 1 35 35 GLN CA C 13 57.218 0.000 . 1 . . . . . 35 GLN CA . 51858 1 274 . 1 . 1 35 35 GLN CB C 13 25.469 0.000 . 1 . . . . . 35 GLN CB . 51858 1 275 . 1 . 1 35 35 GLN N N 15 118.207 0.080 . 1 . . . . . 35 GLN N . 51858 1 276 . 1 . 1 35 35 GLN NE2 N 15 112.235 0.075 . 1 . . . . . 35 GLN NE2 . 51858 1 277 . 1 . 1 42 42 ARG CA C 13 56.053 0.000 . 1 . . . . . 42 ARG CA . 51858 1 278 . 1 . 1 46 46 LEU CA C 13 52.185 0.000 . 1 . . . . . 46 LEU CA . 51858 1 279 . 1 . 1 46 46 LEU CB C 13 40.083 0.000 . 1 . . . . . 46 LEU CB . 51858 1 280 . 1 . 1 50 50 TYR H H 1 7.789 0.010 . 1 . . . . . 50 TYR H . 51858 1 281 . 1 . 1 50 50 TYR N N 15 120.073 0.012 . 1 . . . . . 50 TYR N . 51858 1 282 . 1 . 1 51 51 ALA H H 1 8.032 0.004 . 1 . . . . . 51 ALA H . 51858 1 283 . 1 . 1 51 51 ALA HA H 1 4.023 0.000 . 1 . . . . . 51 ALA HA . 51858 1 284 . 1 . 1 51 51 ALA HB1 H 1 1.281 0.001 . 1 . . . . . 51 ALA HB1 . 51858 1 285 . 1 . 1 51 51 ALA HB2 H 1 1.281 0.001 . 1 . . . . . 51 ALA HB2 . 51858 1 286 . 1 . 1 51 51 ALA HB3 H 1 1.281 0.001 . 1 . . . . . 51 ALA HB3 . 51858 1 287 . 1 . 1 51 51 ALA N N 15 122.963 0.067 . 1 . . . . . 51 ALA N . 51858 1 288 . 1 . 1 52 52 ASN H H 1 8.072 0.009 . 1 . . . . . 52 ASN H . 51858 1 289 . 1 . 1 52 52 ASN HA H 1 4.482 0.003 . 1 . . . . . 52 ASN HA . 51858 1 290 . 1 . 1 52 52 ASN HB2 H 1 2.644 0.001 . 1 . . . . . 52 ASN HB2 . 51858 1 291 . 1 . 1 52 52 ASN HB3 H 1 2.644 0.001 . 1 . . . . . 52 ASN HB3 . 51858 1 292 . 1 . 1 52 52 ASN HD21 H 1 7.645 0.001 . 1 . . . . . 52 ASN HD21 . 51858 1 293 . 1 . 1 52 52 ASN HD22 H 1 6.845 0.000 . 1 . . . . . 52 ASN HD22 . 51858 1 294 . 1 . 1 52 52 ASN N N 15 116.491 0.065 . 1 . . . . . 52 ASN N . 51858 1 295 . 1 . 1 52 52 ASN ND2 N 15 113.372 0.003 . 1 . . . . . 52 ASN ND2 . 51858 1 296 . 1 . 1 53 53 ALA H H 1 7.920 0.000 . 1 . . . . . 53 ALA H . 51858 1 297 . 1 . 1 53 53 ALA N N 15 123.620 0.005 . 1 . . . . . 53 ALA N . 51858 1 298 . 1 . 1 54 54 TRP H H 1 7.902 0.003 . 1 . . . . . 54 TRP H . 51858 1 299 . 1 . 1 54 54 TRP HA H 1 4.262 0.008 . 1 . . . . . 54 TRP HA . 51858 1 300 . 1 . 1 54 54 TRP HB2 H 1 3.158 0.005 . 2 . . . . . 54 TRP HB2 . 51858 1 301 . 1 . 1 54 54 TRP HB3 H 1 3.161 0.000 . 2 . . . . . 54 TRP HB3 . 51858 1 302 . 1 . 1 54 54 TRP HE1 H 1 9.921 0.001 . 1 . . . . . 54 TRP HE1 . 51858 1 303 . 1 . 1 54 54 TRP N N 15 118.485 0.074 . 1 . . . . . 54 TRP N . 51858 1 304 . 1 . 1 54 54 TRP NE1 N 15 128.674 0.026 . 1 . . . . . 54 TRP NE1 . 51858 1 305 . 1 . 1 55 55 GLN H H 1 7.728 0.003 . 1 . . . . . 55 GLN H . 51858 1 306 . 1 . 1 55 55 GLN HA H 1 3.957 0.004 . 1 . . . . . 55 GLN HA . 51858 1 307 . 1 . 1 55 55 GLN HB2 H 1 1.845 0.000 . 1 . . . . . 55 GLN HB2 . 51858 1 308 . 1 . 1 55 55 GLN HB3 H 1 1.845 0.000 . 1 . . . . . 55 GLN HB3 . 51858 1 309 . 1 . 1 55 55 GLN HG2 H 1 2.084 0.000 . 1 . . . . . 55 GLN HG2 . 51858 1 310 . 1 . 1 55 55 GLN HG3 H 1 2.084 0.000 . 1 . . . . . 55 GLN HG3 . 51858 1 311 . 1 . 1 55 55 GLN HE21 H 1 7.281 0.000 . 1 . . . . . 55 GLN HE21 . 51858 1 312 . 1 . 1 55 55 GLN HE22 H 1 6.718 0.000 . 1 . . . . . 55 GLN HE22 . 51858 1 313 . 1 . 1 55 55 GLN N N 15 120.677 0.071 . 1 . . . . . 55 GLN N . 51858 1 314 . 1 . 1 55 55 GLN NE2 N 15 111.326 0.025 . 1 . . . . . 55 GLN NE2 . 51858 1 315 . 1 . 1 57 57 TRP H H 1 8.029 0.003 . 1 . . . . . 57 TRP H . 51858 1 316 . 1 . 1 57 57 TRP HA H 1 4.275 0.000 . 1 . . . . . 57 TRP HA . 51858 1 317 . 1 . 1 57 57 TRP HB2 H 1 3.138 0.000 . 1 . . . . . 57 TRP HB2 . 51858 1 318 . 1 . 1 57 57 TRP HB3 H 1 3.138 0.000 . 1 . . . . . 57 TRP HB3 . 51858 1 319 . 1 . 1 57 57 TRP HE1 H 1 9.877 0.002 . 1 . . . . . 57 TRP HE1 . 51858 1 320 . 1 . 1 57 57 TRP N N 15 121.454 0.096 . 1 . . . . . 57 TRP N . 51858 1 321 . 1 . 1 57 57 TRP NE1 N 15 129.043 0.002 . 1 . . . . . 57 TRP NE1 . 51858 1 322 . 1 . 1 58 58 SER H H 1 7.951 0.008 . 1 . . . . . 58 SER H . 51858 1 323 . 1 . 1 58 58 SER N N 15 116.246 0.040 . 1 . . . . . 58 SER N . 51858 1 324 . 1 . 1 61 61 GLY H H 1 7.963 0.003 . 1 . . . . . 61 GLY H . 51858 1 325 . 1 . 1 61 61 GLY HA2 H 1 3.776 0.000 . 1 . . . . . 61 GLY HA2 . 51858 1 326 . 1 . 1 61 61 GLY CA C 13 42.545 0.001 . 1 . . . . . 61 GLY CA . 51858 1 327 . 1 . 1 61 61 GLY N N 15 107.124 0.004 . 1 . . . . . 61 GLY N . 51858 1 328 . 1 . 1 62 62 ASP H H 1 8.129 0.015 . 1 . . . . . 62 ASP H . 51858 1 329 . 1 . 1 62 62 ASP HA H 1 4.555 0.023 . 1 . . . . . 62 ASP HA . 51858 1 330 . 1 . 1 62 62 ASP HB2 H 1 2.640 0.000 . 1 . . . . . 62 ASP HB2 . 51858 1 331 . 1 . 1 62 62 ASP CA C 13 51.595 0.004 . 1 . . . . . 62 ASP CA . 51858 1 332 . 1 . 1 62 62 ASP CB C 13 38.408 0.004 . 1 . . . . . 62 ASP CB . 51858 1 333 . 1 . 1 62 62 ASP N N 15 120.552 0.010 . 1 . . . . . 62 ASP N . 51858 1 334 . 1 . 1 63 63 THR H H 1 8.016 0.002 . 1 . . . . . 63 THR H . 51858 1 335 . 1 . 1 63 63 THR HA H 1 4.156 0.014 . 1 . . . . . 63 THR HA . 51858 1 336 . 1 . 1 63 63 THR HB H 1 4.359 0.018 . 1 . . . . . 63 THR HB . 51858 1 337 . 1 . 1 63 63 THR HG21 H 1 1.053 0.013 . 1 . . . . . 63 THR HG21 . 51858 1 338 . 1 . 1 63 63 THR HG22 H 1 1.053 0.013 . 1 . . . . . 63 THR HG22 . 51858 1 339 . 1 . 1 63 63 THR HG23 H 1 1.053 0.013 . 1 . . . . . 63 THR HG23 . 51858 1 340 . 1 . 1 63 63 THR CA C 13 59.455 0.018 . 1 . . . . . 63 THR CA . 51858 1 341 . 1 . 1 63 63 THR CB C 13 67.038 0.072 . 1 . . . . . 63 THR CB . 51858 1 342 . 1 . 1 63 63 THR N N 15 113.857 0.058 . 1 . . . . . 63 THR N . 51858 1 343 . 1 . 1 64 64 ASP H H 1 8.251 0.003 . 1 . . . . . 64 ASP H . 51858 1 344 . 1 . 1 64 64 ASP HA H 1 4.480 0.020 . 1 . . . . . 64 ASP HA . 51858 1 345 . 1 . 1 64 64 ASP HB2 H 1 2.510 0.007 . 2 . . . . . 64 ASP HB2 . 51858 1 346 . 1 . 1 64 64 ASP HB3 H 1 2.494 0.019 . 2 . . . . . 64 ASP HB3 . 51858 1 347 . 1 . 1 64 64 ASP CA C 13 52.017 0.051 . 1 . . . . . 64 ASP CA . 51858 1 348 . 1 . 1 64 64 ASP CB C 13 38.377 0.030 . 1 . . . . . 64 ASP CB . 51858 1 349 . 1 . 1 64 64 ASP N N 15 122.587 0.045 . 1 . . . . . 64 ASP N . 51858 1 350 . 1 . 1 65 65 ALA H H 1 8.003 0.003 . 1 . . . . . 65 ALA H . 51858 1 351 . 1 . 1 65 65 ALA HA H 1 4.173 0.021 . 1 . . . . . 65 ALA HA . 51858 1 352 . 1 . 1 65 65 ALA HB1 H 1 1.201 0.022 . 1 . . . . . 65 ALA HB1 . 51858 1 353 . 1 . 1 65 65 ALA HB2 H 1 1.201 0.022 . 1 . . . . . 65 ALA HB2 . 51858 1 354 . 1 . 1 65 65 ALA HB3 H 1 1.201 0.022 . 1 . . . . . 65 ALA HB3 . 51858 1 355 . 1 . 1 65 65 ALA CA C 13 49.984 0.019 . 1 . . . . . 65 ALA CA . 51858 1 356 . 1 . 1 65 65 ALA CB C 13 16.282 0.034 . 1 . . . . . 65 ALA CB . 51858 1 357 . 1 . 1 65 65 ALA N N 15 123.715 0.040 . 1 . . . . . 65 ALA N . 51858 1 358 . 1 . 1 66 66 TRP H H 1 7.958 0.003 . 1 . . . . . 66 TRP H . 51858 1 359 . 1 . 1 66 66 TRP HA H 1 4.516 0.019 . 1 . . . . . 66 TRP HA . 51858 1 360 . 1 . 1 66 66 TRP HB2 H 1 3.187 0.009 . 2 . . . . . 66 TRP HB2 . 51858 1 361 . 1 . 1 66 66 TRP HB3 H 1 3.505 0.000 . 2 . . . . . 66 TRP HB3 . 51858 1 362 . 1 . 1 66 66 TRP HD1 H 1 7.166 0.003 . 1 . . . . . 66 TRP HD1 . 51858 1 363 . 1 . 1 66 66 TRP HE1 H 1 10.030 0.002 . 1 . . . . . 66 TRP HE1 . 51858 1 364 . 1 . 1 66 66 TRP HZ2 H 1 7.345 0.000 . 1 . . . . . 66 TRP HZ2 . 51858 1 365 . 1 . 1 66 66 TRP CA C 13 54.806 0.052 . 1 . . . . . 66 TRP CA . 51858 1 366 . 1 . 1 66 66 TRP CB C 13 26.753 0.049 . 1 . . . . . 66 TRP CB . 51858 1 367 . 1 . 1 66 66 TRP N N 15 120.042 0.061 . 1 . . . . . 66 TRP N . 51858 1 368 . 1 . 1 66 66 TRP NE1 N 15 129.376 0.063 . 1 . . . . . 66 TRP NE1 . 51858 1 369 . 1 . 1 67 67 GLU H H 1 8.067 0.001 . 1 . . . . . 67 GLU H . 51858 1 370 . 1 . 1 67 67 GLU HA H 1 4.043 0.021 . 1 . . . . . 67 GLU HA . 51858 1 371 . 1 . 1 67 67 GLU HB2 H 1 1.874 0.000 . 2 . . . . . 67 GLU HB2 . 51858 1 372 . 1 . 1 67 67 GLU HB3 H 1 1.745 0.000 . 2 . . . . . 67 GLU HB3 . 51858 1 373 . 1 . 1 67 67 GLU HG2 H 1 2.005 0.000 . 1 . . . . . 67 GLU HG2 . 51858 1 374 . 1 . 1 67 67 GLU HG3 H 1 2.005 0.000 . 1 . . . . . 67 GLU HG3 . 51858 1 375 . 1 . 1 67 67 GLU CA C 13 53.914 0.009 . 1 . . . . . 67 GLU CA . 51858 1 376 . 1 . 1 67 67 GLU CB C 13 27.540 0.054 . 1 . . . . . 67 GLU CB . 51858 1 377 . 1 . 1 67 67 GLU N N 15 122.143 0.035 . 1 . . . . . 67 GLU N . 51858 1 378 . 1 . 1 68 68 GLN H H 1 8.124 0.001 . 1 . . . . . 68 GLN H . 51858 1 379 . 1 . 1 68 68 GLN HA H 1 4.200 0.021 . 1 . . . . . 68 GLN HA . 51858 1 380 . 1 . 1 68 68 GLN HB2 H 1 1.987 0.024 . 2 . . . . . 68 GLN HB2 . 51858 1 381 . 1 . 1 68 68 GLN HB3 H 1 1.877 0.010 . 2 . . . . . 68 GLN HB3 . 51858 1 382 . 1 . 1 68 68 GLN HG2 H 1 2.237 0.004 . 2 . . . . . 68 GLN HG2 . 51858 1 383 . 1 . 1 68 68 GLN HG3 H 1 2.241 0.000 . 2 . . . . . 68 GLN HG3 . 51858 1 384 . 1 . 1 68 68 GLN HE21 H 1 7.443 0.001 . 1 . . . . . 68 GLN HE21 . 51858 1 385 . 1 . 1 68 68 GLN HE22 H 1 6.760 0.002 . 1 . . . . . 68 GLN HE22 . 51858 1 386 . 1 . 1 68 68 GLN CA C 13 53.171 0.026 . 1 . . . . . 68 GLN CA . 51858 1 387 . 1 . 1 68 68 GLN CB C 13 26.678 0.026 . 1 . . . . . 68 GLN CB . 51858 1 388 . 1 . 1 68 68 GLN CG C 13 31.017 0.003 . 1 . . . . . 68 GLN CG . 51858 1 389 . 1 . 1 68 68 GLN N N 15 121.003 0.037 . 1 . . . . . 68 GLN N . 51858 1 390 . 1 . 1 68 68 GLN NE2 N 15 111.909 0.050 . 1 . . . . . 68 GLN NE2 . 51858 1 391 . 1 . 1 69 69 THR H H 1 8.150 0.006 . 1 . . . . . 69 THR H . 51858 1 392 . 1 . 1 69 69 THR HA H 1 4.257 0.016 . 1 . . . . . 69 THR HA . 51858 1 393 . 1 . 1 69 69 THR HB H 1 4.099 0.012 . 1 . . . . . 69 THR HB . 51858 1 394 . 1 . 1 69 69 THR HG21 H 1 1.100 0.003 . 1 . . . . . 69 THR HG21 . 51858 1 395 . 1 . 1 69 69 THR HG22 H 1 1.100 0.003 . 1 . . . . . 69 THR HG22 . 51858 1 396 . 1 . 1 69 69 THR HG23 H 1 1.100 0.003 . 1 . . . . . 69 THR HG23 . 51858 1 397 . 1 . 1 69 69 THR CA C 13 59.330 0.031 . 1 . . . . . 69 THR CA . 51858 1 398 . 1 . 1 69 69 THR CB C 13 67.149 0.084 . 1 . . . . . 69 THR CB . 51858 1 399 . 1 . 1 69 69 THR N N 15 116.216 0.033 . 1 . . . . . 69 THR N . 51858 1 400 . 1 . 1 70 70 VAL H H 1 8.116 0.004 . 1 . . . . . 70 VAL H . 51858 1 401 . 1 . 1 70 70 VAL HA H 1 4.042 0.020 . 1 . . . . . 70 VAL HA . 51858 1 402 . 1 . 1 70 70 VAL HB H 1 1.959 0.023 . 1 . . . . . 70 VAL HB . 51858 1 403 . 1 . 1 70 70 VAL HG11 H 1 0.839 0.000 . 1 . . . . . 70 VAL HG11 . 51858 1 404 . 1 . 1 70 70 VAL HG12 H 1 0.839 0.000 . 1 . . . . . 70 VAL HG12 . 51858 1 405 . 1 . 1 70 70 VAL HG13 H 1 0.839 0.000 . 1 . . . . . 70 VAL HG13 . 51858 1 406 . 1 . 1 70 70 VAL HG21 H 1 0.839 0.000 . 1 . . . . . 70 VAL HG21 . 51858 1 407 . 1 . 1 70 70 VAL HG22 H 1 0.839 0.000 . 1 . . . . . 70 VAL HG22 . 51858 1 408 . 1 . 1 70 70 VAL HG23 H 1 0.839 0.000 . 1 . . . . . 70 VAL HG23 . 51858 1 409 . 1 . 1 70 70 VAL CA C 13 59.670 0.051 . 1 . . . . . 70 VAL CA . 51858 1 410 . 1 . 1 70 70 VAL CB C 13 30.054 0.019 . 1 . . . . . 70 VAL CB . 51858 1 411 . 1 . 1 70 70 VAL N N 15 122.394 0.038 . 1 . . . . . 70 VAL N . 51858 1 412 . 1 . 1 71 71 GLY H H 1 8.324 0.002 . 1 . . . . . 71 GLY H . 51858 1 413 . 1 . 1 71 71 GLY HA2 H 1 3.891 0.002 . 1 . . . . . 71 GLY HA2 . 51858 1 414 . 1 . 1 71 71 GLY HA3 H 1 3.891 0.002 . 1 . . . . . 71 GLY HA3 . 51858 1 415 . 1 . 1 71 71 GLY CA C 13 42.504 0.003 . 1 . . . . . 71 GLY CA . 51858 1 416 . 1 . 1 71 71 GLY N N 15 112.374 0.039 . 1 . . . . . 71 GLY N . 51858 1 417 . 1 . 1 72 72 ASP H H 1 8.216 0.000 . 1 . . . . . 72 ASP H . 51858 1 418 . 1 . 1 72 72 ASP CA C 13 51.703 0.015 . 1 . . . . . 72 ASP CA . 51858 1 419 . 1 . 1 72 72 ASP CB C 13 38.510 0.020 . 1 . . . . . 72 ASP CB . 51858 1 420 . 1 . 1 72 72 ASP N N 15 120.407 0.036 . 1 . . . . . 72 ASP N . 51858 1 421 . 1 . 1 73 73 GLY H H 1 8.392 0.001 . 1 . . . . . 73 GLY H . 51858 1 422 . 1 . 1 73 73 GLY HA2 H 1 3.878 0.001 . 1 . . . . . 73 GLY HA2 . 51858 1 423 . 1 . 1 73 73 GLY HA3 H 1 3.878 0.001 . 1 . . . . . 73 GLY HA3 . 51858 1 424 . 1 . 1 73 73 GLY CA C 13 42.732 0.012 . 1 . . . . . 73 GLY CA . 51858 1 425 . 1 . 1 73 73 GLY N N 15 109.372 0.035 . 1 . . . . . 73 GLY N . 51858 1 426 . 1 . 1 74 74 VAL H H 1 7.943 0.001 . 1 . . . . . 74 VAL H . 51858 1 427 . 1 . 1 74 74 VAL HA H 1 4.022 0.024 . 1 . . . . . 74 VAL HA . 51858 1 428 . 1 . 1 74 74 VAL HB H 1 2.037 0.000 . 1 . . . . . 74 VAL HB . 51858 1 429 . 1 . 1 74 74 VAL HG11 H 1 0.834 0.003 . 2 . . . . . 74 VAL HG11 . 51858 1 430 . 1 . 1 74 74 VAL HG12 H 1 0.834 0.003 . 2 . . . . . 74 VAL HG12 . 51858 1 431 . 1 . 1 74 74 VAL HG13 H 1 0.834 0.003 . 2 . . . . . 74 VAL HG13 . 51858 1 432 . 1 . 1 74 74 VAL HG21 H 1 0.838 0.000 . 2 . . . . . 74 VAL HG21 . 51858 1 433 . 1 . 1 74 74 VAL HG22 H 1 0.838 0.000 . 2 . . . . . 74 VAL HG22 . 51858 1 434 . 1 . 1 74 74 VAL HG23 H 1 0.838 0.000 . 2 . . . . . 74 VAL HG23 . 51858 1 435 . 1 . 1 74 74 VAL CA C 13 59.983 0.056 . 1 . . . . . 74 VAL CA . 51858 1 436 . 1 . 1 74 74 VAL CB C 13 29.748 0.048 . 1 . . . . . 74 VAL CB . 51858 1 437 . 1 . 1 74 74 VAL N N 15 119.211 0.083 . 1 . . . . . 74 VAL N . 51858 1 438 . 1 . 1 75 75 GLY H H 1 8.432 0.001 . 1 . . . . . 75 GLY H . 51858 1 439 . 1 . 1 75 75 GLY HA2 H 1 3.879 0.000 . 1 . . . . . 75 GLY HA2 . 51858 1 440 . 1 . 1 75 75 GLY HA3 H 1 3.879 0.000 . 1 . . . . . 75 GLY HA3 . 51858 1 441 . 1 . 1 75 75 GLY CA C 13 42.523 0.006 . 1 . . . . . 75 GLY CA . 51858 1 442 . 1 . 1 75 75 GLY N N 15 112.158 0.032 . 1 . . . . . 75 GLY N . 51858 1 443 . 1 . 1 76 76 ASP H H 1 8.095 0.006 . 1 . . . . . 76 ASP H . 51858 1 444 . 1 . 1 76 76 ASP CA C 13 51.283 0.036 . 1 . . . . . 76 ASP CA . 51858 1 445 . 1 . 1 76 76 ASP CB C 13 38.541 0.005 . 1 . . . . . 76 ASP CB . 51858 1 446 . 1 . 1 76 76 ASP N N 15 120.482 0.023 . 1 . . . . . 76 ASP N . 51858 1 447 . 1 . 1 77 77 ALA H H 1 8.063 0.001 . 1 . . . . . 77 ALA H . 51858 1 448 . 1 . 1 77 77 ALA HA H 1 4.474 0.022 . 1 . . . . . 77 ALA HA . 51858 1 449 . 1 . 1 77 77 ALA HB1 H 1 1.256 0.022 . 1 . . . . . 77 ALA HB1 . 51858 1 450 . 1 . 1 77 77 ALA HB2 H 1 1.256 0.022 . 1 . . . . . 77 ALA HB2 . 51858 1 451 . 1 . 1 77 77 ALA HB3 H 1 1.256 0.022 . 1 . . . . . 77 ALA HB3 . 51858 1 452 . 1 . 1 77 77 ALA CA C 13 47.860 0.033 . 1 . . . . . 77 ALA CA . 51858 1 453 . 1 . 1 77 77 ALA CB C 13 15.490 0.021 . 1 . . . . . 77 ALA CB . 51858 1 454 . 1 . 1 77 77 ALA N N 15 125.216 0.032 . 1 . . . . . 77 ALA N . 51858 1 455 . 1 . 1 78 78 PRO HA H 1 4.295 0.017 . 1 . . . . . 78 PRO HA . 51858 1 456 . 1 . 1 78 78 PRO CA C 13 60.612 0.028 . 1 . . . . . 78 PRO CA . 51858 1 457 . 1 . 1 78 78 PRO CB C 13 29.146 0.000 . 1 . . . . . 78 PRO CB . 51858 1 458 . 1 . 1 79 79 ARG H H 1 7.935 0.002 . 1 . . . . . 79 ARG H . 51858 1 459 . 1 . 1 79 79 ARG HA H 1 4.081 0.022 . 1 . . . . . 79 ARG HA . 51858 1 460 . 1 . 1 79 79 ARG HB2 H 1 1.786 0.021 . 2 . . . . . 79 ARG HB2 . 51858 1 461 . 1 . 1 79 79 ARG HB3 H 1 1.741 0.024 . 2 . . . . . 79 ARG HB3 . 51858 1 462 . 1 . 1 79 79 ARG HG2 H 1 1.617 0.007 . 2 . . . . . 79 ARG HG2 . 51858 1 463 . 1 . 1 79 79 ARG HG3 H 1 1.542 0.000 . 2 . . . . . 79 ARG HG3 . 51858 1 464 . 1 . 1 79 79 ARG HD2 H 1 3.098 0.000 . 1 . . . . . 79 ARG HD2 . 51858 1 465 . 1 . 1 79 79 ARG HD3 H 1 3.098 0.000 . 1 . . . . . 79 ARG HD3 . 51858 1 466 . 1 . 1 79 79 ARG CA C 13 54.598 0.051 . 1 . . . . . 79 ARG CA . 51858 1 467 . 1 . 1 79 79 ARG CB C 13 28.869 0.010 . 1 . . . . . 79 ARG CB . 51858 1 468 . 1 . 1 79 79 ARG N N 15 126.639 0.050 . 1 . . . . . 79 ARG N . 51858 1 stop_ save_ save_assigned_chemical_shifts_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_2 _Assigned_chem_shift_list.Entry_ID 51858 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Name 'Assigned chemical shifts for P44A at 30 degree celsius' _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_2 _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 9 '2D 1H-15N HSQC' . . . 51858 2 10 '3D HNCACB' . . . 51858 2 11 '3D CC(CO)NH-TOCSY' . . . 51858 2 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 . . 51858 2 3 $software_3 . . 51858 2 4 $software_4 . . 51858 2 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 2 2 GLY CA C 13 45.226 0.014 . 1 . . . . . 2 GLY CA . 51858 2 2 . 1 . 1 3 3 SER H H 1 8.086 0.003 . 1 . . . . . 3 SER H . 51858 2 3 . 1 . 1 3 3 SER CA C 13 57.781 0.025 . 1 . . . . . 3 SER CA . 51858 2 4 . 1 . 1 3 3 SER CB C 13 64.883 0.020 . 1 . . . . . 3 SER CB . 51858 2 5 . 1 . 1 3 3 SER N N 15 115.040 0.016 . 1 . . . . . 3 SER N . 51858 2 6 . 1 . 1 4 4 MET H H 1 8.835 0.002 . 1 . . . . . 4 MET H . 51858 2 7 . 1 . 1 4 4 MET CA C 13 54.899 0.126 . 1 . . . . . 4 MET CA . 51858 2 8 . 1 . 1 4 4 MET CB C 13 35.074 0.048 . 1 . . . . . 4 MET CB . 51858 2 9 . 1 . 1 4 4 MET CG C 13 31.526 0.000 . 1 . . . . . 4 MET CG . 51858 2 10 . 1 . 1 4 4 MET N N 15 122.325 0.015 . 1 . . . . . 4 MET N . 51858 2 11 . 1 . 1 5 5 LYS H H 1 8.278 0.003 . 1 . . . . . 5 LYS H . 51858 2 12 . 1 . 1 5 5 LYS CA C 13 55.205 0.021 . 1 . . . . . 5 LYS CA . 51858 2 13 . 1 . 1 5 5 LYS CB C 13 33.189 0.023 . 1 . . . . . 5 LYS CB . 51858 2 14 . 1 . 1 5 5 LYS CG C 13 24.799 0.000 . 1 . . . . . 5 LYS CG . 51858 2 15 . 1 . 1 5 5 LYS CD C 13 29.195 0.000 . 1 . . . . . 5 LYS CD . 51858 2 16 . 1 . 1 5 5 LYS CE C 13 41.908 0.000 . 1 . . . . . 5 LYS CE . 51858 2 17 . 1 . 1 5 5 LYS N N 15 123.461 0.011 . 1 . . . . . 5 LYS N . 51858 2 18 . 1 . 1 6 6 LEU H H 1 8.807 0.003 . 1 . . . . . 6 LEU H . 51858 2 19 . 1 . 1 6 6 LEU CA C 13 53.838 0.003 . 1 . . . . . 6 LEU CA . 51858 2 20 . 1 . 1 6 6 LEU CB C 13 45.180 0.025 . 1 . . . . . 6 LEU CB . 51858 2 21 . 1 . 1 6 6 LEU CG C 13 27.278 0.000 . 1 . . . . . 6 LEU CG . 51858 2 22 . 1 . 1 6 6 LEU CD1 C 13 25.557 0.000 . 1 . . . . . 6 LEU CD1 . 51858 2 23 . 1 . 1 6 6 LEU CD2 C 13 25.557 0.000 . 1 . . . . . 6 LEU CD2 . 51858 2 24 . 1 . 1 6 6 LEU N N 15 125.585 0.030 . 1 . . . . . 6 LEU N . 51858 2 25 . 1 . 1 7 7 SER H H 1 8.273 0.003 . 1 . . . . . 7 SER H . 51858 2 26 . 1 . 1 7 7 SER CA C 13 56.978 0.023 . 1 . . . . . 7 SER CA . 51858 2 27 . 1 . 1 7 7 SER CB C 13 64.149 0.021 . 1 . . . . . 7 SER CB . 51858 2 28 . 1 . 1 7 7 SER N N 15 117.231 0.034 . 1 . . . . . 7 SER N . 51858 2 29 . 1 . 1 8 8 VAL H H 1 8.802 0.003 . 1 . . . . . 8 VAL H . 51858 2 30 . 1 . 1 8 8 VAL CA C 13 59.528 0.043 . 1 . . . . . 8 VAL CA . 51858 2 31 . 1 . 1 8 8 VAL CB C 13 35.059 0.016 . 1 . . . . . 8 VAL CB . 51858 2 32 . 1 . 1 8 8 VAL CG1 C 13 20.556 0.000 . 1 . . . . . 8 VAL CG1 . 51858 2 33 . 1 . 1 8 8 VAL N N 15 121.850 0.020 . 1 . . . . . 8 VAL N . 51858 2 34 . 1 . 1 9 9 SER H H 1 8.343 0.003 . 1 . . . . . 9 SER H . 51858 2 35 . 1 . 1 9 9 SER CA C 13 57.189 0.047 . 1 . . . . . 9 SER CA . 51858 2 36 . 1 . 1 9 9 SER CB C 13 63.826 0.024 . 1 . . . . . 9 SER CB . 51858 2 37 . 1 . 1 9 9 SER N N 15 120.462 0.032 . 1 . . . . . 9 SER N . 51858 2 38 . 1 . 1 10 10 LEU H H 1 8.532 0.003 . 1 . . . . . 10 LEU H . 51858 2 39 . 1 . 1 10 10 LEU CA C 13 52.796 0.014 . 1 . . . . . 10 LEU CA . 51858 2 40 . 1 . 1 10 10 LEU CB C 13 46.552 0.097 . 1 . . . . . 10 LEU CB . 51858 2 41 . 1 . 1 10 10 LEU CG C 13 26.769 0.000 . 1 . . . . . 10 LEU CG . 51858 2 42 . 1 . 1 10 10 LEU CD1 C 13 23.735 0.000 . 1 . . . . . 10 LEU CD1 . 51858 2 43 . 1 . 1 10 10 LEU N N 15 124.821 0.021 . 1 . . . . . 10 LEU N . 51858 2 44 . 1 . 1 11 11 SER H H 1 9.360 0.004 . 1 . . . . . 11 SER H . 51858 2 45 . 1 . 1 11 11 SER CA C 13 57.274 0.012 . 1 . . . . . 11 SER CA . 51858 2 46 . 1 . 1 11 11 SER CB C 13 65.286 0.009 . 1 . . . . . 11 SER CB . 51858 2 47 . 1 . 1 11 11 SER N N 15 118.230 0.020 . 1 . . . . . 11 SER N . 51858 2 48 . 1 . 1 12 12 ASP H H 1 8.531 0.003 . 1 . . . . . 12 ASP H . 51858 2 49 . 1 . 1 12 12 ASP CA C 13 57.632 0.051 . 1 . . . . . 12 ASP CA . 51858 2 50 . 1 . 1 12 12 ASP CB C 13 39.987 0.032 . 1 . . . . . 12 ASP CB . 51858 2 51 . 1 . 1 12 12 ASP N N 15 121.230 0.007 . 1 . . . . . 12 ASP N . 51858 2 52 . 1 . 1 13 13 ASP H H 1 8.167 0.003 . 1 . . . . . 13 ASP H . 51858 2 53 . 1 . 1 13 13 ASP CA C 13 57.133 0.054 . 1 . . . . . 13 ASP CA . 51858 2 54 . 1 . 1 13 13 ASP CB C 13 40.739 0.015 . 1 . . . . . 13 ASP CB . 51858 2 55 . 1 . 1 13 13 ASP N N 15 119.400 0.010 . 1 . . . . . 13 ASP N . 51858 2 56 . 1 . 1 14 14 ASP H H 1 7.648 0.002 . 1 . . . . . 14 ASP H . 51858 2 57 . 1 . 1 14 14 ASP CA C 13 57.382 0.012 . 1 . . . . . 14 ASP CA . 51858 2 58 . 1 . 1 14 14 ASP CB C 13 41.435 0.015 . 1 . . . . . 14 ASP CB . 51858 2 59 . 1 . 1 14 14 ASP N N 15 120.778 0.043 . 1 . . . . . 14 ASP N . 51858 2 60 . 1 . 1 15 15 VAL H H 1 8.131 0.004 . 1 . . . . . 15 VAL H . 51858 2 61 . 1 . 1 15 15 VAL CA C 13 66.741 0.044 . 1 . . . . . 15 VAL CA . 51858 2 62 . 1 . 1 15 15 VAL CB C 13 31.483 0.043 . 1 . . . . . 15 VAL CB . 51858 2 63 . 1 . 1 15 15 VAL N N 15 119.527 0.059 . 1 . . . . . 15 VAL N . 51858 2 64 . 1 . 1 16 16 ALA H H 1 7.728 0.004 . 1 . . . . . 16 ALA H . 51858 2 65 . 1 . 1 16 16 ALA CA C 13 55.359 0.011 . 1 . . . . . 16 ALA CA . 51858 2 66 . 1 . 1 16 16 ALA CB C 13 17.695 0.046 . 1 . . . . . 16 ALA CB . 51858 2 67 . 1 . 1 16 16 ALA N N 15 121.390 0.014 . 1 . . . . . 16 ALA N . 51858 2 68 . 1 . 1 17 17 ILE H H 1 7.510 0.003 . 1 . . . . . 17 ILE H . 51858 2 69 . 1 . 1 17 17 ILE CA C 13 64.634 0.059 . 1 . . . . . 17 ILE CA . 51858 2 70 . 1 . 1 17 17 ILE CB C 13 37.752 0.026 . 1 . . . . . 17 ILE CB . 51858 2 71 . 1 . 1 17 17 ILE CG2 C 13 18.222 0.000 . 1 . . . . . 17 ILE CG2 . 51858 2 72 . 1 . 1 17 17 ILE CD1 C 13 13.186 0.000 . 1 . . . . . 17 ILE CD1 . 51858 2 73 . 1 . 1 17 17 ILE N N 15 120.186 0.012 . 1 . . . . . 17 ILE N . 51858 2 74 . 1 . 1 18 18 LEU H H 1 7.918 0.005 . 1 . . . . . 18 LEU H . 51858 2 75 . 1 . 1 18 18 LEU CA C 13 58.103 0.054 . 1 . . . . . 18 LEU CA . 51858 2 76 . 1 . 1 18 18 LEU CB C 13 42.266 0.022 . 1 . . . . . 18 LEU CB . 51858 2 77 . 1 . 1 18 18 LEU CG C 13 27.226 0.000 . 1 . . . . . 18 LEU CG . 51858 2 78 . 1 . 1 18 18 LEU CD1 C 13 25.862 0.000 . 2 . . . . . 18 LEU CD1 . 51858 2 79 . 1 . 1 18 18 LEU CD2 C 13 22.539 0.000 . 2 . . . . . 18 LEU CD2 . 51858 2 80 . 1 . 1 18 18 LEU N N 15 122.352 0.045 . 1 . . . . . 18 LEU N . 51858 2 81 . 1 . 1 19 19 ASP H H 1 9.205 0.006 . 1 . . . . . 19 ASP H . 51858 2 82 . 1 . 1 19 19 ASP CA C 13 57.327 0.084 . 1 . . . . . 19 ASP CA . 51858 2 83 . 1 . 1 19 19 ASP CB C 13 39.470 0.009 . 1 . . . . . 19 ASP CB . 51858 2 84 . 1 . 1 19 19 ASP N N 15 119.129 0.035 . 1 . . . . . 19 ASP N . 51858 2 85 . 1 . 1 20 20 ALA H H 1 7.886 0.002 . 1 . . . . . 20 ALA H . 51858 2 86 . 1 . 1 20 20 ALA CA C 13 55.000 0.019 . 1 . . . . . 20 ALA CA . 51858 2 87 . 1 . 1 20 20 ALA CB C 13 17.826 0.025 . 1 . . . . . 20 ALA CB . 51858 2 88 . 1 . 1 20 20 ALA N N 15 123.455 0.021 . 1 . . . . . 20 ALA N . 51858 2 89 . 1 . 1 21 21 TYR H H 1 8.126 0.004 . 1 . . . . . 21 TYR H . 51858 2 90 . 1 . 1 21 21 TYR CA C 13 62.191 0.032 . 1 . . . . . 21 TYR CA . 51858 2 91 . 1 . 1 21 21 TYR CB C 13 38.404 0.017 . 1 . . . . . 21 TYR CB . 51858 2 92 . 1 . 1 21 21 TYR N N 15 121.518 0.031 . 1 . . . . . 21 TYR N . 51858 2 93 . 1 . 1 22 22 VAL H H 1 8.708 0.008 . 1 . . . . . 22 VAL H . 51858 2 94 . 1 . 1 22 22 VAL CA C 13 67.022 0.047 . 1 . . . . . 22 VAL CA . 51858 2 95 . 1 . 1 22 22 VAL CB C 13 32.019 0.000 . 1 . . . . . 22 VAL CB . 51858 2 96 . 1 . 1 22 22 VAL N N 15 119.070 0.037 . 1 . . . . . 22 VAL N . 51858 2 97 . 1 . 1 23 23 LYS H H 1 7.564 0.004 . 1 . . . . . 23 LYS H . 51858 2 98 . 1 . 1 23 23 LYS CA C 13 58.927 0.012 . 1 . . . . . 23 LYS CA . 51858 2 99 . 1 . 1 23 23 LYS CB C 13 32.538 0.057 . 1 . . . . . 23 LYS CB . 51858 2 100 . 1 . 1 23 23 LYS CG C 13 24.749 0.000 . 1 . . . . . 23 LYS CG . 51858 2 101 . 1 . 1 23 23 LYS CD C 13 29.241 0.000 . 1 . . . . . 23 LYS CD . 51858 2 102 . 1 . 1 23 23 LYS CE C 13 42.071 0.000 . 1 . . . . . 23 LYS CE . 51858 2 103 . 1 . 1 23 23 LYS N N 15 117.129 0.006 . 1 . . . . . 23 LYS N . 51858 2 104 . 1 . 1 24 24 ARG H H 1 7.891 0.004 . 1 . . . . . 24 ARG H . 51858 2 105 . 1 . 1 24 24 ARG CA C 13 58.923 0.031 . 1 . . . . . 24 ARG CA . 51858 2 106 . 1 . 1 24 24 ARG CB C 13 30.054 0.010 . 1 . . . . . 24 ARG CB . 51858 2 107 . 1 . 1 24 24 ARG CG C 13 27.172 0.000 . 1 . . . . . 24 ARG CG . 51858 2 108 . 1 . 1 24 24 ARG CD C 13 43.498 0.000 . 1 . . . . . 24 ARG CD . 51858 2 109 . 1 . 1 24 24 ARG N N 15 120.675 0.020 . 1 . . . . . 24 ARG N . 51858 2 110 . 1 . 1 25 25 ALA H H 1 8.391 0.003 . 1 . . . . . 25 ALA H . 51858 2 111 . 1 . 1 25 25 ALA CA C 13 51.877 0.040 . 1 . . . . . 25 ALA CA . 51858 2 112 . 1 . 1 25 25 ALA CB C 13 18.486 0.022 . 1 . . . . . 25 ALA CB . 51858 2 113 . 1 . 1 25 25 ALA N N 15 118.801 0.017 . 1 . . . . . 25 ALA N . 51858 2 114 . 1 . 1 26 26 GLY H H 1 7.422 0.004 . 1 . . . . . 26 GLY H . 51858 2 115 . 1 . 1 26 26 GLY CA C 13 46.553 0.023 . 1 . . . . . 26 GLY CA . 51858 2 116 . 1 . 1 26 26 GLY N N 15 107.990 0.011 . 1 . . . . . 26 GLY N . 51858 2 117 . 1 . 1 27 27 LEU H H 1 7.907 0.003 . 1 . . . . . 27 LEU H . 51858 2 118 . 1 . 1 27 27 LEU CA C 13 52.349 0.000 . 1 . . . . . 27 LEU CA . 51858 2 119 . 1 . 1 27 27 LEU CB C 13 42.389 0.000 . 1 . . . . . 27 LEU CB . 51858 2 120 . 1 . 1 27 27 LEU N N 15 118.510 0.018 . 1 . . . . . 27 LEU N . 51858 2 121 . 1 . 1 29 29 SER H H 1 6.726 0.005 . 1 . . . . . 29 SER H . 51858 2 122 . 1 . 1 29 29 SER CA C 13 56.563 0.000 . 1 . . . . . 29 SER CA . 51858 2 123 . 1 . 1 29 29 SER CB C 13 66.182 0.000 . 1 . . . . . 29 SER CB . 51858 2 124 . 1 . 1 29 29 SER N N 15 108.516 0.007 . 1 . . . . . 29 SER N . 51858 2 125 . 1 . 1 30 30 ARG HE H 1 9.802 0.004 . 1 . . . . . 30 ARG HE . 51858 2 126 . 1 . 1 30 30 ARG CG C 13 28.708 0.000 . 1 . . . . . 30 ARG CG . 51858 2 127 . 1 . 1 30 30 ARG CD C 13 43.757 0.012 . 1 . . . . . 30 ARG CD . 51858 2 128 . 1 . 1 30 30 ARG NE N 15 85.180 0.000 . 1 . . . . . 30 ARG NE . 51858 2 129 . 1 . 1 31 31 SER H H 1 8.364 0.001 . 1 . . . . . 31 SER H . 51858 2 130 . 1 . 1 31 31 SER CB C 13 63.205 0.000 . 1 . . . . . 31 SER CB . 51858 2 131 . 1 . 1 31 31 SER N N 15 114.818 0.011 . 1 . . . . . 31 SER N . 51858 2 132 . 1 . 1 33 33 GLY H H 1 7.581 0.003 . 1 . . . . . 33 GLY H . 51858 2 133 . 1 . 1 33 33 GLY CA C 13 47.539 0.031 . 1 . . . . . 33 GLY CA . 51858 2 134 . 1 . 1 33 33 GLY N N 15 103.874 0.017 . 1 . . . . . 33 GLY N . 51858 2 135 . 1 . 1 34 34 LEU H H 1 8.014 0.010 . 1 . . . . . 34 LEU H . 51858 2 136 . 1 . 1 34 34 LEU CA C 13 57.394 0.035 . 1 . . . . . 34 LEU CA . 51858 2 137 . 1 . 1 34 34 LEU CB C 13 41.703 0.093 . 1 . . . . . 34 LEU CB . 51858 2 138 . 1 . 1 34 34 LEU CG C 13 26.986 0.000 . 1 . . . . . 34 LEU CG . 51858 2 139 . 1 . 1 34 34 LEU CD1 C 13 25.764 0.000 . 2 . . . . . 34 LEU CD1 . 51858 2 140 . 1 . 1 34 34 LEU CD2 C 13 24.351 0.000 . 2 . . . . . 34 LEU CD2 . 51858 2 141 . 1 . 1 34 34 LEU N N 15 121.435 0.014 . 1 . . . . . 34 LEU N . 51858 2 142 . 1 . 1 35 35 GLN H H 1 7.972 0.004 . 1 . . . . . 35 GLN H . 51858 2 143 . 1 . 1 35 35 GLN HE21 H 1 7.874 0.000 . 1 . . . . . 35 GLN HE21 . 51858 2 144 . 1 . 1 35 35 GLN HE22 H 1 6.716 0.000 . 1 . . . . . 35 GLN HE22 . 51858 2 145 . 1 . 1 35 35 GLN CA C 13 59.827 0.054 . 1 . . . . . 35 GLN CA . 51858 2 146 . 1 . 1 35 35 GLN CB C 13 28.168 0.000 . 1 . . . . . 35 GLN CB . 51858 2 147 . 1 . 1 35 35 GLN CG C 13 34.559 0.000 . 1 . . . . . 35 GLN CG . 51858 2 148 . 1 . 1 35 35 GLN N N 15 118.072 0.056 . 1 . . . . . 35 GLN N . 51858 2 149 . 1 . 1 35 35 GLN NE2 N 15 112.169 0.025 . 1 . . . . . 35 GLN NE2 . 51858 2 150 . 1 . 1 42 42 ARG CA C 13 58.719 0.000 . 1 . . . . . 42 ARG CA . 51858 2 151 . 1 . 1 42 42 ARG CB C 13 30.142 0.000 . 1 . . . . . 42 ARG CB . 51858 2 152 . 1 . 1 42 42 ARG CG C 13 27.241 0.000 . 1 . . . . . 42 ARG CG . 51858 2 153 . 1 . 1 42 42 ARG CD C 13 43.512 0.000 . 1 . . . . . 42 ARG CD . 51858 2 154 . 1 . 1 45 45 THR CA C 13 61.875 0.000 . 1 . . . . . 45 THR CA . 51858 2 155 . 1 . 1 46 46 LEU CA C 13 55.119 0.197 . 1 . . . . . 46 LEU CA . 51858 2 156 . 1 . 1 46 46 LEU CB C 13 42.643 0.007 . 1 . . . . . 46 LEU CB . 51858 2 157 . 1 . 1 46 46 LEU CG C 13 26.865 0.000 . 1 . . . . . 46 LEU CG . 51858 2 158 . 1 . 1 46 46 LEU CD1 C 13 25.246 0.000 . 2 . . . . . 46 LEU CD1 . 51858 2 159 . 1 . 1 46 46 LEU CD2 C 13 23.362 0.000 . 2 . . . . . 46 LEU CD2 . 51858 2 160 . 1 . 1 49 49 ASP CA C 13 54.633 0.075 . 1 . . . . . 49 ASP CA . 51858 2 161 . 1 . 1 49 49 ASP CB C 13 41.051 0.102 . 1 . . . . . 49 ASP CB . 51858 2 162 . 1 . 1 50 50 TYR H H 1 7.792 0.005 . 1 . . . . . 50 TYR H . 51858 2 163 . 1 . 1 50 50 TYR CA C 13 58.604 0.022 . 1 . . . . . 50 TYR CA . 51858 2 164 . 1 . 1 50 50 TYR CB C 13 37.834 0.074 . 1 . . . . . 50 TYR CB . 51858 2 165 . 1 . 1 50 50 TYR N N 15 119.953 0.024 . 1 . . . . . 50 TYR N . 51858 2 166 . 1 . 1 51 51 ALA H H 1 7.985 0.003 . 1 . . . . . 51 ALA H . 51858 2 167 . 1 . 1 51 51 ALA CA C 13 53.714 0.000 . 1 . . . . . 51 ALA CA . 51858 2 168 . 1 . 1 51 51 ALA CB C 13 18.617 0.172 . 1 . . . . . 51 ALA CB . 51858 2 169 . 1 . 1 51 51 ALA N N 15 122.885 0.026 . 1 . . . . . 51 ALA N . 51858 2 170 . 1 . 1 52 52 ASN H H 1 8.018 0.006 . 1 . . . . . 52 ASN H . 51858 2 171 . 1 . 1 52 52 ASN HD21 H 1 7.591 0.000 . 1 . . . . . 52 ASN HD21 . 51858 2 172 . 1 . 1 52 52 ASN HD22 H 1 6.800 0.000 . 1 . . . . . 52 ASN HD22 . 51858 2 173 . 1 . 1 52 52 ASN CA C 13 54.127 0.002 . 1 . . . . . 52 ASN CA . 51858 2 174 . 1 . 1 52 52 ASN CB C 13 38.782 0.094 . 1 . . . . . 52 ASN CB . 51858 2 175 . 1 . 1 52 52 ASN N N 15 116.308 0.015 . 1 . . . . . 52 ASN N . 51858 2 176 . 1 . 1 52 52 ASN ND2 N 15 113.145 0.001 . 1 . . . . . 52 ASN ND2 . 51858 2 177 . 1 . 1 53 53 ALA H H 1 7.917 0.004 . 1 . . . . . 53 ALA H . 51858 2 178 . 1 . 1 53 53 ALA CA C 13 53.722 0.062 . 1 . . . . . 53 ALA CA . 51858 2 179 . 1 . 1 53 53 ALA CB C 13 18.647 0.010 . 1 . . . . . 53 ALA CB . 51858 2 180 . 1 . 1 53 53 ALA N N 15 123.486 0.026 . 1 . . . . . 53 ALA N . 51858 2 181 . 1 . 1 54 54 TRP H H 1 7.855 0.004 . 1 . . . . . 54 TRP H . 51858 2 182 . 1 . 1 54 54 TRP HE1 H 1 9.906 0.000 . 1 . . . . . 54 TRP HE1 . 51858 2 183 . 1 . 1 54 54 TRP CA C 13 58.519 0.000 . 1 . . . . . 54 TRP CA . 51858 2 184 . 1 . 1 54 54 TRP CB C 13 29.176 0.098 . 1 . . . . . 54 TRP CB . 51858 2 185 . 1 . 1 54 54 TRP N N 15 118.316 0.064 . 1 . . . . . 54 TRP N . 51858 2 186 . 1 . 1 54 54 TRP NE1 N 15 128.579 0.000 . 1 . . . . . 54 TRP NE1 . 51858 2 187 . 1 . 1 55 55 GLN H H 1 7.709 0.003 . 1 . . . . . 55 GLN H . 51858 2 188 . 1 . 1 55 55 GLN HE21 H 1 7.239 0.004 . 1 . . . . . 55 GLN HE21 . 51858 2 189 . 1 . 1 55 55 GLN HE22 H 1 6.681 0.004 . 1 . . . . . 55 GLN HE22 . 51858 2 190 . 1 . 1 55 55 GLN CA C 13 57.106 0.000 . 1 . . . . . 55 GLN CA . 51858 2 191 . 1 . 1 55 55 GLN CB C 13 28.955 0.079 . 1 . . . . . 55 GLN CB . 51858 2 192 . 1 . 1 55 55 GLN CG C 13 33.494 0.102 . 1 . . . . . 55 GLN CG . 51858 2 193 . 1 . 1 55 55 GLN N N 15 120.520 0.045 . 1 . . . . . 55 GLN N . 51858 2 194 . 1 . 1 55 55 GLN NE2 N 15 111.083 0.034 . 1 . . . . . 55 GLN NE2 . 51858 2 195 . 1 . 1 57 57 TRP H H 1 7.978 0.003 . 1 . . . . . 57 TRP H . 51858 2 196 . 1 . 1 57 57 TRP HE1 H 1 9.861 0.000 . 1 . . . . . 57 TRP HE1 . 51858 2 197 . 1 . 1 57 57 TRP CA C 13 57.729 0.000 . 1 . . . . . 57 TRP CA . 51858 2 198 . 1 . 1 57 57 TRP CB C 13 29.597 0.042 . 1 . . . . . 57 TRP CB . 51858 2 199 . 1 . 1 57 57 TRP N N 15 121.230 0.040 . 1 . . . . . 57 TRP N . 51858 2 200 . 1 . 1 57 57 TRP NE1 N 15 128.930 0.000 . 1 . . . . . 57 TRP NE1 . 51858 2 201 . 1 . 1 58 58 SER H H 1 7.906 0.003 . 1 . . . . . 58 SER H . 51858 2 202 . 1 . 1 58 58 SER CA C 13 58.444 0.000 . 1 . . . . . 58 SER CA . 51858 2 203 . 1 . 1 58 58 SER CB C 13 63.607 0.000 . 1 . . . . . 58 SER CB . 51858 2 204 . 1 . 1 58 58 SER N N 15 116.171 0.027 . 1 . . . . . 58 SER N . 51858 2 205 . 1 . 1 59 59 ALA CA C 13 52.621 0.000 . 1 . . . . . 59 ALA CA . 51858 2 206 . 1 . 1 59 59 ALA CB C 13 19.066 0.000 . 1 . . . . . 59 ALA CB . 51858 2 207 . 1 . 1 61 61 GLY H H 1 7.944 0.003 . 1 . . . . . 61 GLY H . 51858 2 208 . 1 . 1 61 61 GLY CA C 13 45.297 0.000 . 1 . . . . . 61 GLY CA . 51858 2 209 . 1 . 1 61 61 GLY N N 15 107.060 0.014 . 1 . . . . . 61 GLY N . 51858 2 210 . 1 . 1 62 62 ASP H H 1 8.098 0.000 . 1 . . . . . 62 ASP H . 51858 2 211 . 1 . 1 62 62 ASP CA C 13 54.276 0.020 . 1 . . . . . 62 ASP CA . 51858 2 212 . 1 . 1 62 62 ASP CB C 13 41.160 0.010 . 1 . . . . . 62 ASP CB . 51858 2 213 . 1 . 1 62 62 ASP N N 15 120.381 0.021 . 1 . . . . . 62 ASP N . 51858 2 214 . 1 . 1 63 63 THR H H 1 7.982 0.002 . 1 . . . . . 63 THR H . 51858 2 215 . 1 . 1 63 63 THR CA C 13 62.091 0.033 . 1 . . . . . 63 THR CA . 51858 2 216 . 1 . 1 63 63 THR CB C 13 69.658 0.014 . 1 . . . . . 63 THR CB . 51858 2 217 . 1 . 1 63 63 THR CG2 C 13 21.456 0.000 . 1 . . . . . 63 THR CG2 . 51858 2 218 . 1 . 1 63 63 THR N N 15 113.665 0.011 . 1 . . . . . 63 THR N . 51858 2 219 . 1 . 1 64 64 ASP H H 1 8.215 0.002 . 1 . . . . . 64 ASP H . 51858 2 220 . 1 . 1 64 64 ASP CA C 13 54.621 0.017 . 1 . . . . . 64 ASP CA . 51858 2 221 . 1 . 1 64 64 ASP CB C 13 41.100 0.017 . 1 . . . . . 64 ASP CB . 51858 2 222 . 1 . 1 64 64 ASP N N 15 122.483 0.005 . 1 . . . . . 64 ASP N . 51858 2 223 . 1 . 1 65 65 ALA H H 1 7.964 0.002 . 1 . . . . . 65 ALA H . 51858 2 224 . 1 . 1 65 65 ALA CA C 13 52.673 0.036 . 1 . . . . . 65 ALA CA . 51858 2 225 . 1 . 1 65 65 ALA CB C 13 19.031 0.022 . 1 . . . . . 65 ALA CB . 51858 2 226 . 1 . 1 65 65 ALA N N 15 123.595 0.008 . 1 . . . . . 65 ALA N . 51858 2 227 . 1 . 1 66 66 TRP H H 1 7.919 0.003 . 1 . . . . . 66 TRP H . 51858 2 228 . 1 . 1 66 66 TRP HE1 H 1 9.997 0.000 . 1 . . . . . 66 TRP HE1 . 51858 2 229 . 1 . 1 66 66 TRP CA C 13 57.324 0.061 . 1 . . . . . 66 TRP CA . 51858 2 230 . 1 . 1 66 66 TRP CB C 13 29.466 0.019 . 1 . . . . . 66 TRP CB . 51858 2 231 . 1 . 1 66 66 TRP N N 15 119.941 0.017 . 1 . . . . . 66 TRP N . 51858 2 232 . 1 . 1 66 66 TRP NE1 N 15 129.232 0.000 . 1 . . . . . 66 TRP NE1 . 51858 2 233 . 1 . 1 67 67 GLU H H 1 8.042 0.005 . 1 . . . . . 67 GLU H . 51858 2 234 . 1 . 1 67 67 GLU CA C 13 56.646 0.045 . 1 . . . . . 67 GLU CA . 51858 2 235 . 1 . 1 67 67 GLU CB C 13 30.429 0.063 . 1 . . . . . 67 GLU CB . 51858 2 236 . 1 . 1 67 67 GLU CG C 13 36.090 0.000 . 1 . . . . . 67 GLU CG . 51858 2 237 . 1 . 1 67 67 GLU N N 15 121.976 0.019 . 1 . . . . . 67 GLU N . 51858 2 238 . 1 . 1 68 68 GLN H H 1 8.085 0.002 . 1 . . . . . 68 GLN H . 51858 2 239 . 1 . 1 68 68 GLN HE21 H 1 7.404 0.004 . 1 . . . . . 68 GLN HE21 . 51858 2 240 . 1 . 1 68 68 GLN HE22 H 1 6.718 0.003 . 1 . . . . . 68 GLN HE22 . 51858 2 241 . 1 . 1 68 68 GLN CA C 13 55.861 0.023 . 1 . . . . . 68 GLN CA . 51858 2 242 . 1 . 1 68 68 GLN CB C 13 29.420 0.038 . 1 . . . . . 68 GLN CB . 51858 2 243 . 1 . 1 68 68 GLN CG C 13 33.749 0.023 . 1 . . . . . 68 GLN CG . 51858 2 244 . 1 . 1 68 68 GLN N N 15 120.812 0.046 . 1 . . . . . 68 GLN N . 51858 2 245 . 1 . 1 68 68 GLN NE2 N 15 111.702 0.051 . 1 . . . . . 68 GLN NE2 . 51858 2 246 . 1 . 1 69 69 THR H H 1 8.106 0.002 . 1 . . . . . 69 THR H . 51858 2 247 . 1 . 1 69 69 THR CA C 13 61.908 0.016 . 1 . . . . . 69 THR CA . 51858 2 248 . 1 . 1 69 69 THR CB C 13 69.807 0.006 . 1 . . . . . 69 THR CB . 51858 2 249 . 1 . 1 69 69 THR CG2 C 13 21.623 0.000 . 1 . . . . . 69 THR CG2 . 51858 2 250 . 1 . 1 69 69 THR N N 15 115.963 0.010 . 1 . . . . . 69 THR N . 51858 2 251 . 1 . 1 70 70 VAL H H 1 8.063 0.002 . 1 . . . . . 70 VAL H . 51858 2 252 . 1 . 1 70 70 VAL CA C 13 62.304 0.050 . 1 . . . . . 70 VAL CA . 51858 2 253 . 1 . 1 70 70 VAL CB C 13 32.810 0.010 . 1 . . . . . 70 VAL CB . 51858 2 254 . 1 . 1 70 70 VAL CG1 C 13 20.678 0.000 . 2 . . . . . 70 VAL CG1 . 51858 2 255 . 1 . 1 70 70 VAL CG2 C 13 20.937 0.000 . 2 . . . . . 70 VAL CG2 . 51858 2 256 . 1 . 1 70 70 VAL N N 15 122.166 0.014 . 1 . . . . . 70 VAL N . 51858 2 257 . 1 . 1 71 71 GLY H H 1 8.275 0.002 . 1 . . . . . 71 GLY H . 51858 2 258 . 1 . 1 71 71 GLY CA C 13 45.154 0.011 . 1 . . . . . 71 GLY CA . 51858 2 259 . 1 . 1 71 71 GLY N N 15 112.160 0.013 . 1 . . . . . 71 GLY N . 51858 2 260 . 1 . 1 72 72 ASP H H 1 8.176 0.003 . 1 . . . . . 72 ASP H . 51858 2 261 . 1 . 1 72 72 ASP CA C 13 54.379 0.018 . 1 . . . . . 72 ASP CA . 51858 2 262 . 1 . 1 72 72 ASP CB C 13 41.253 0.023 . 1 . . . . . 72 ASP CB . 51858 2 263 . 1 . 1 72 72 ASP N N 15 120.359 0.007 . 1 . . . . . 72 ASP N . 51858 2 264 . 1 . 1 73 73 GLY H H 1 8.349 0.003 . 1 . . . . . 73 GLY H . 51858 2 265 . 1 . 1 73 73 GLY CA C 13 45.467 0.024 . 1 . . . . . 73 GLY CA . 51858 2 266 . 1 . 1 73 73 GLY N N 15 109.237 0.004 . 1 . . . . . 73 GLY N . 51858 2 267 . 1 . 1 74 74 VAL H H 1 7.899 0.002 . 1 . . . . . 74 VAL H . 51858 2 268 . 1 . 1 74 74 VAL CA C 13 62.575 0.023 . 1 . . . . . 74 VAL CA . 51858 2 269 . 1 . 1 74 74 VAL CB C 13 32.503 0.044 . 1 . . . . . 74 VAL CB . 51858 2 270 . 1 . 1 74 74 VAL CG1 C 13 21.023 0.000 . 2 . . . . . 74 VAL CG1 . 51858 2 271 . 1 . 1 74 74 VAL CG2 C 13 20.613 0.000 . 2 . . . . . 74 VAL CG2 . 51858 2 272 . 1 . 1 74 74 VAL N N 15 119.035 0.007 . 1 . . . . . 74 VAL N . 51858 2 273 . 1 . 1 75 75 GLY H H 1 8.384 0.002 . 1 . . . . . 75 GLY H . 51858 2 274 . 1 . 1 75 75 GLY CA C 13 45.204 0.018 . 1 . . . . . 75 GLY CA . 51858 2 275 . 1 . 1 75 75 GLY N N 15 111.998 0.009 . 1 . . . . . 75 GLY N . 51858 2 276 . 1 . 1 76 76 ASP H H 1 8.062 0.003 . 1 . . . . . 76 ASP H . 51858 2 277 . 1 . 1 76 76 ASP CA C 13 54.029 0.043 . 1 . . . . . 76 ASP CA . 51858 2 278 . 1 . 1 76 76 ASP CB C 13 41.285 0.024 . 1 . . . . . 76 ASP CB . 51858 2 279 . 1 . 1 76 76 ASP N N 15 120.411 0.007 . 1 . . . . . 76 ASP N . 51858 2 280 . 1 . 1 77 77 ALA H H 1 8.016 0.002 . 1 . . . . . 77 ALA H . 51858 2 281 . 1 . 1 77 77 ALA CA C 13 50.473 0.000 . 1 . . . . . 77 ALA CA . 51858 2 282 . 1 . 1 77 77 ALA CB C 13 18.234 0.000 . 1 . . . . . 77 ALA CB . 51858 2 283 . 1 . 1 77 77 ALA N N 15 125.076 0.007 . 1 . . . . . 77 ALA N . 51858 2 284 . 1 . 1 78 78 PRO CA C 13 63.229 0.005 . 1 . . . . . 78 PRO CA . 51858 2 285 . 1 . 1 78 78 PRO CB C 13 31.914 0.000 . 1 . . . . . 78 PRO CB . 51858 2 286 . 1 . 1 78 78 PRO CG C 13 27.328 0.000 . 1 . . . . . 78 PRO CG . 51858 2 287 . 1 . 1 78 78 PRO CD C 13 50.427 0.000 . 1 . . . . . 78 PRO CD . 51858 2 288 . 1 . 1 79 79 ARG H H 1 7.877 0.002 . 1 . . . . . 79 ARG H . 51858 2 289 . 1 . 1 79 79 ARG CA C 13 57.232 0.000 . 1 . . . . . 79 ARG CA . 51858 2 290 . 1 . 1 79 79 ARG CB C 13 31.675 0.000 . 1 . . . . . 79 ARG CB . 51858 2 291 . 1 . 1 79 79 ARG N N 15 126.468 0.014 . 1 . . . . . 79 ARG N . 51858 2 stop_ save_