data_27088 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27088 _Entry.Title ; ISCU(M108I) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2017-04-30 _Entry.Accession_date 2017-04-30 _Entry.Last_release_date 2017-05-01 _Entry.Original_release_date 2017-05-01 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _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 'FXN-bypassing ISCU variant' _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 Kai Cai . . . . 27088 2 John Markley . L. . . 27088 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27088 spectral_peak_list 2 27088 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 218 27088 '15N chemical shifts' 105 27088 '1H chemical shifts' 105 27088 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 3 . . 2018-04-10 2017-04-30 update BMRB 'update entry citation' 27088 2 . . 2017-07-13 2017-04-30 update author 'add peaklists' 27088 1 . . 2017-05-23 2017-04-30 original author 'original release' 27088 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 27089 'ISCU (D39V)' 27088 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27088 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1021/acs.biochem.7b01234 _Citation.PubMed_ID 29406711 _Citation.Full_citation . _Citation.Title ; ISCU(M108I) and ISCU(D39V) Differ from Wild-Type ISCU in Their Failure To Form Cysteine Desulfurase Complexes Containing Both Frataxin and Ferredoxin ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full Biochemistry _Citation.Journal_volume 57 _Citation.Journal_issue 9 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1520-4995 _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 1491 _Citation.Page_last 1500 _Citation.Year 2018 _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 Kai Cai K. . . . 27088 1 2 Ronnie Frederick R. O. . . 27088 1 3 Marco Tonelli M. . . . 27088 1 4 John Markley J. L. . . 27088 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27088 _Assembly.ID 1 _Assembly.Name 'ISCU monomer' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _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 'ISCU monomer' 1 $ISCU A . yes native no no . . . 27088 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_ISCU _Entity.Sf_category entity _Entity.Sf_framecode ISCU _Entity.Entry_ID 27088 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name ISCU _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(D) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; RLYHKKVVDHYENPRNVGSL DKTSKNVGTGLVGAPACGDV MKLQIQVDEKGKIVDARFKT FGCGSAIASSSLATEWVKGK TVEEALTIKNTDIAKELCLP PVKLHCSILAEDAIKAALAD YKLKQEPKKGEAEKK ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 135 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _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 . ARG . 27088 1 2 . LEU . 27088 1 3 . TYR . 27088 1 4 . HIS . 27088 1 5 . LYS . 27088 1 6 . LYS . 27088 1 7 . VAL . 27088 1 8 . VAL . 27088 1 9 . ASP . 27088 1 10 . HIS . 27088 1 11 . TYR . 27088 1 12 . GLU . 27088 1 13 . ASN . 27088 1 14 . PRO . 27088 1 15 . ARG . 27088 1 16 . ASN . 27088 1 17 . VAL . 27088 1 18 . GLY . 27088 1 19 . SER . 27088 1 20 . LEU . 27088 1 21 . ASP . 27088 1 22 . LYS . 27088 1 23 . THR . 27088 1 24 . SER . 27088 1 25 . LYS . 27088 1 26 . ASN . 27088 1 27 . VAL . 27088 1 28 . GLY . 27088 1 29 . THR . 27088 1 30 . GLY . 27088 1 31 . LEU . 27088 1 32 . VAL . 27088 1 33 . GLY . 27088 1 34 . ALA . 27088 1 35 . PRO . 27088 1 36 . ALA . 27088 1 37 . CYS . 27088 1 38 . GLY . 27088 1 39 . ASP . 27088 1 40 . VAL . 27088 1 41 . MET . 27088 1 42 . LYS . 27088 1 43 . LEU . 27088 1 44 . GLN . 27088 1 45 . ILE . 27088 1 46 . GLN . 27088 1 47 . VAL . 27088 1 48 . ASP . 27088 1 49 . GLU . 27088 1 50 . LYS . 27088 1 51 . GLY . 27088 1 52 . LYS . 27088 1 53 . ILE . 27088 1 54 . VAL . 27088 1 55 . ASP . 27088 1 56 . ALA . 27088 1 57 . ARG . 27088 1 58 . PHE . 27088 1 59 . LYS . 27088 1 60 . THR . 27088 1 61 . PHE . 27088 1 62 . GLY . 27088 1 63 . CYS . 27088 1 64 . GLY . 27088 1 65 . SER . 27088 1 66 . ALA . 27088 1 67 . ILE . 27088 1 68 . ALA . 27088 1 69 . SER . 27088 1 70 . SER . 27088 1 71 . SER . 27088 1 72 . LEU . 27088 1 73 . ALA . 27088 1 74 . THR . 27088 1 75 . GLU . 27088 1 76 . TRP . 27088 1 77 . VAL . 27088 1 78 . LYS . 27088 1 79 . GLY . 27088 1 80 . LYS . 27088 1 81 . THR . 27088 1 82 . VAL . 27088 1 83 . GLU . 27088 1 84 . GLU . 27088 1 85 . ALA . 27088 1 86 . LEU . 27088 1 87 . THR . 27088 1 88 . ILE . 27088 1 89 . LYS . 27088 1 90 . ASN . 27088 1 91 . THR . 27088 1 92 . ASP . 27088 1 93 . ILE . 27088 1 94 . ALA . 27088 1 95 . LYS . 27088 1 96 . GLU . 27088 1 97 . LEU . 27088 1 98 . CYS . 27088 1 99 . LEU . 27088 1 100 . PRO . 27088 1 101 . PRO . 27088 1 102 . VAL . 27088 1 103 . LYS . 27088 1 104 . LEU . 27088 1 105 . HIS . 27088 1 106 . CYS . 27088 1 107 . SER . 27088 1 108 . ILE . 27088 1 109 . LEU . 27088 1 110 . ALA . 27088 1 111 . GLU . 27088 1 112 . ASP . 27088 1 113 . ALA . 27088 1 114 . ILE . 27088 1 115 . LYS . 27088 1 116 . ALA . 27088 1 117 . ALA . 27088 1 118 . LEU . 27088 1 119 . ALA . 27088 1 120 . ASP . 27088 1 121 . TYR . 27088 1 122 . LYS . 27088 1 123 . LEU . 27088 1 124 . LYS . 27088 1 125 . GLN . 27088 1 126 . GLU . 27088 1 127 . PRO . 27088 1 128 . LYS . 27088 1 129 . LYS . 27088 1 130 . GLY . 27088 1 131 . GLU . 27088 1 132 . ALA . 27088 1 133 . GLU . 27088 1 134 . LYS . 27088 1 135 . LYS . 27088 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 . ARG 1 1 27088 1 . LEU 2 2 27088 1 . TYR 3 3 27088 1 . HIS 4 4 27088 1 . LYS 5 5 27088 1 . LYS 6 6 27088 1 . VAL 7 7 27088 1 . VAL 8 8 27088 1 . ASP 9 9 27088 1 . HIS 10 10 27088 1 . TYR 11 11 27088 1 . GLU 12 12 27088 1 . ASN 13 13 27088 1 . PRO 14 14 27088 1 . ARG 15 15 27088 1 . ASN 16 16 27088 1 . VAL 17 17 27088 1 . GLY 18 18 27088 1 . SER 19 19 27088 1 . LEU 20 20 27088 1 . ASP 21 21 27088 1 . LYS 22 22 27088 1 . THR 23 23 27088 1 . SER 24 24 27088 1 . LYS 25 25 27088 1 . ASN 26 26 27088 1 . VAL 27 27 27088 1 . GLY 28 28 27088 1 . THR 29 29 27088 1 . GLY 30 30 27088 1 . LEU 31 31 27088 1 . VAL 32 32 27088 1 . GLY 33 33 27088 1 . ALA 34 34 27088 1 . PRO 35 35 27088 1 . ALA 36 36 27088 1 . CYS 37 37 27088 1 . GLY 38 38 27088 1 . ASP 39 39 27088 1 . VAL 40 40 27088 1 . MET 41 41 27088 1 . LYS 42 42 27088 1 . LEU 43 43 27088 1 . GLN 44 44 27088 1 . ILE 45 45 27088 1 . GLN 46 46 27088 1 . VAL 47 47 27088 1 . ASP 48 48 27088 1 . GLU 49 49 27088 1 . LYS 50 50 27088 1 . GLY 51 51 27088 1 . LYS 52 52 27088 1 . ILE 53 53 27088 1 . VAL 54 54 27088 1 . ASP 55 55 27088 1 . ALA 56 56 27088 1 . ARG 57 57 27088 1 . PHE 58 58 27088 1 . LYS 59 59 27088 1 . THR 60 60 27088 1 . PHE 61 61 27088 1 . GLY 62 62 27088 1 . CYS 63 63 27088 1 . GLY 64 64 27088 1 . SER 65 65 27088 1 . ALA 66 66 27088 1 . ILE 67 67 27088 1 . ALA 68 68 27088 1 . SER 69 69 27088 1 . SER 70 70 27088 1 . SER 71 71 27088 1 . LEU 72 72 27088 1 . ALA 73 73 27088 1 . THR 74 74 27088 1 . GLU 75 75 27088 1 . TRP 76 76 27088 1 . VAL 77 77 27088 1 . LYS 78 78 27088 1 . GLY 79 79 27088 1 . LYS 80 80 27088 1 . THR 81 81 27088 1 . VAL 82 82 27088 1 . GLU 83 83 27088 1 . GLU 84 84 27088 1 . ALA 85 85 27088 1 . LEU 86 86 27088 1 . THR 87 87 27088 1 . ILE 88 88 27088 1 . LYS 89 89 27088 1 . ASN 90 90 27088 1 . THR 91 91 27088 1 . ASP 92 92 27088 1 . ILE 93 93 27088 1 . ALA 94 94 27088 1 . LYS 95 95 27088 1 . GLU 96 96 27088 1 . LEU 97 97 27088 1 . CYS 98 98 27088 1 . LEU 99 99 27088 1 . PRO 100 100 27088 1 . PRO 101 101 27088 1 . VAL 102 102 27088 1 . LYS 103 103 27088 1 . LEU 104 104 27088 1 . HIS 105 105 27088 1 . CYS 106 106 27088 1 . SER 107 107 27088 1 . ILE 108 108 27088 1 . LEU 109 109 27088 1 . ALA 110 110 27088 1 . GLU 111 111 27088 1 . ASP 112 112 27088 1 . ALA 113 113 27088 1 . ILE 114 114 27088 1 . LYS 115 115 27088 1 . ALA 116 116 27088 1 . ALA 117 117 27088 1 . LEU 118 118 27088 1 . ALA 119 119 27088 1 . ASP 120 120 27088 1 . TYR 121 121 27088 1 . LYS 122 122 27088 1 . LEU 123 123 27088 1 . LYS 124 124 27088 1 . GLN 125 125 27088 1 . GLU 126 126 27088 1 . PRO 127 127 27088 1 . LYS 128 128 27088 1 . LYS 129 129 27088 1 . GLY 130 130 27088 1 . GLU 131 131 27088 1 . ALA 132 132 27088 1 . GLU 133 133 27088 1 . LYS 134 134 27088 1 . LYS 135 135 27088 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 27088 _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 $ISCU . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 27088 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 27088 _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 $ISCU . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pET-SUMO . . . 27088 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27088 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _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 ISCU(M108I) '[U-100% 13C; U-100% 15N]' . . 1 $ISCU . . 0.5 . . mM . . . . 27088 1 2 HEPES 'natural abundance' . . . . . . 20 . . mM . . . . 27088 1 3 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 27088 1 4 DTT 'natural abundance' . . . . . . 5 . . mM . . . . 27088 1 5 DSS 'natural abundance' . . . . . . 0.01 . . mM . . . . 27088 1 6 EDTA 'natural abundance' . . . . . . 5 . . mM . . . . 27088 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 27088 _Sample_condition_list.ID 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' 0.15 . M 27088 1 pH 7.6 . pH 27088 1 pressure 1 . atm 27088 1 temperature 273 . K 27088 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 27088 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 27088 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 27088 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 27088 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 27088 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 600 . . . 27088 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 27088 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_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.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27088 1 2 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27088 1 3 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27088 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 27088 _Chem_shift_reference.ID 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 na 'methyl carbon' . . . . ppm 0 na indirect 1 . . . . . 27088 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . 27088 1 N 15 na nitrogen . . . . ppm 0 na indirect 1 . . . . . 27088 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 27088 _Assigned_chem_shift_list.ID 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 $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 27088 1 2 '3D CBCA(CO)NH' . . . 27088 1 3 '3D HNCACB' . . . 27088 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_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 16 16 ASN CA C 13 54.142 0.02 . 1 . . . . . 16 ASN CA . 27088 1 2 . 1 1 16 16 ASN CB C 13 37.178 0.03 . 1 . . . . . 16 ASN CB . 27088 1 3 . 1 1 17 17 VAL H H 1 7.740 0.01 . 1 . . . . . 17 VAL H . 27088 1 4 . 1 1 17 17 VAL CA C 13 62.290 0.06 . 1 . . . . . 17 VAL CA . 27088 1 5 . 1 1 17 17 VAL CB C 13 31.532 0.12 . 1 . . . . . 17 VAL CB . 27088 1 6 . 1 1 17 17 VAL N N 15 119.086 0.14 . 1 . . . . . 17 VAL N . 27088 1 7 . 1 1 18 18 GLY H H 1 8.725 0.01 . 1 . . . . . 18 GLY H . 27088 1 8 . 1 1 18 18 GLY CA C 13 45.180 0.00 . 1 . . . . . 18 GLY CA . 27088 1 9 . 1 1 18 18 GLY N N 15 115.170 0.09 . 1 . . . . . 18 GLY N . 27088 1 10 . 1 1 19 19 SER CA C 13 57.168 0.08 . 1 . . . . . 19 SER CA . 27088 1 11 . 1 1 19 19 SER CB C 13 66.133 0.01 . 1 . . . . . 19 SER CB . 27088 1 12 . 1 1 20 20 LEU H H 1 8.388 0.01 . 1 . . . . . 20 LEU H . 27088 1 13 . 1 1 20 20 LEU CA C 13 52.950 0.00 . 1 . . . . . 20 LEU CA . 27088 1 14 . 1 1 20 20 LEU CB C 13 44.676 0.00 . 1 . . . . . 20 LEU CB . 27088 1 15 . 1 1 20 20 LEU N N 15 122.152 0.07 . 1 . . . . . 20 LEU N . 27088 1 16 . 1 1 21 21 ASP CA C 13 53.908 0.09 . 1 . . . . . 21 ASP CA . 27088 1 17 . 1 1 21 21 ASP CB C 13 40.388 0.02 . 1 . . . . . 21 ASP CB . 27088 1 18 . 1 1 22 22 LYS H H 1 8.223 0.01 . 1 . . . . . 22 LYS H . 27088 1 19 . 1 1 22 22 LYS CA C 13 58.106 0.09 . 1 . . . . . 22 LYS CA . 27088 1 20 . 1 1 22 22 LYS CB C 13 31.957 0.26 . 1 . . . . . 22 LYS CB . 27088 1 21 . 1 1 22 22 LYS N N 15 124.783 0.08 . 1 . . . . . 22 LYS N . 27088 1 22 . 1 1 23 23 THR H H 1 8.434 0.01 . 1 . . . . . 23 THR H . 27088 1 23 . 1 1 23 23 THR CA C 13 62.622 0.10 . 1 . . . . . 23 THR CA . 27088 1 24 . 1 1 23 23 THR CB C 13 69.274 0.09 . 1 . . . . . 23 THR CB . 27088 1 25 . 1 1 23 23 THR N N 15 110.683 0.10 . 1 . . . . . 23 THR N . 27088 1 26 . 1 1 24 24 SER H H 1 7.473 0.01 . 1 . . . . . 24 SER H . 27088 1 27 . 1 1 24 24 SER CA C 13 57.706 0.00 . 1 . . . . . 24 SER CA . 27088 1 28 . 1 1 24 24 SER CB C 13 63.532 0.00 . 1 . . . . . 24 SER CB . 27088 1 29 . 1 1 24 24 SER N N 15 117.221 0.08 . 1 . . . . . 24 SER N . 27088 1 30 . 1 1 25 25 LYS CA C 13 58.498 0.10 . 1 . . . . . 25 LYS CA . 27088 1 31 . 1 1 25 25 LYS CB C 13 32.622 0.08 . 1 . . . . . 25 LYS CB . 27088 1 32 . 1 1 26 26 ASN H H 1 8.100 0.01 . 1 . . . . . 26 ASN H . 27088 1 33 . 1 1 26 26 ASN CA C 13 52.773 0.08 . 1 . . . . . 26 ASN CA . 27088 1 34 . 1 1 26 26 ASN CB C 13 38.825 0.04 . 1 . . . . . 26 ASN CB . 27088 1 35 . 1 1 26 26 ASN N N 15 112.474 0.07 . 1 . . . . . 26 ASN N . 27088 1 36 . 1 1 27 27 VAL H H 1 7.289 0.01 . 1 . . . . . 27 VAL H . 27088 1 37 . 1 1 27 27 VAL CA C 13 59.850 0.06 . 1 . . . . . 27 VAL CA . 27088 1 38 . 1 1 27 27 VAL CB C 13 35.431 0.11 . 1 . . . . . 27 VAL CB . 27088 1 39 . 1 1 27 27 VAL N N 15 119.111 0.08 . 1 . . . . . 27 VAL N . 27088 1 40 . 1 1 28 28 GLY H H 1 8.835 0.01 . 1 . . . . . 28 GLY H . 27088 1 41 . 1 1 28 28 GLY CA C 13 43.931 0.02 . 1 . . . . . 28 GLY CA . 27088 1 42 . 1 1 28 28 GLY N N 15 112.432 0.08 . 1 . . . . . 28 GLY N . 27088 1 43 . 1 1 29 29 THR H H 1 10.386 0.01 . 1 . . . . . 29 THR H . 27088 1 44 . 1 1 29 29 THR CA C 13 62.509 0.07 . 1 . . . . . 29 THR CA . 27088 1 45 . 1 1 29 29 THR CB C 13 70.399 0.08 . 1 . . . . . 29 THR CB . 27088 1 46 . 1 1 29 29 THR N N 15 122.412 0.08 . 1 . . . . . 29 THR N . 27088 1 47 . 1 1 30 30 GLY H H 1 9.779 0.01 . 1 . . . . . 30 GLY H . 27088 1 48 . 1 1 30 30 GLY CA C 13 44.657 0.14 . 1 . . . . . 30 GLY CA . 27088 1 49 . 1 1 30 30 GLY N N 15 115.527 0.09 . 1 . . . . . 30 GLY N . 27088 1 50 . 1 1 31 31 LEU H H 1 8.456 0.01 . 1 . . . . . 31 LEU H . 27088 1 51 . 1 1 31 31 LEU CA C 13 54.285 0.08 . 1 . . . . . 31 LEU CA . 27088 1 52 . 1 1 31 31 LEU CB C 13 43.645 0.66 . 1 . . . . . 31 LEU CB . 27088 1 53 . 1 1 31 31 LEU N N 15 127.524 0.06 . 1 . . . . . 31 LEU N . 27088 1 54 . 1 1 32 32 VAL H H 1 8.872 0.24 . 1 . . . . . 32 VAL H . 27088 1 55 . 1 1 32 32 VAL CA C 13 58.417 1.71 . 1 . . . . . 32 VAL CA . 27088 1 56 . 1 1 32 32 VAL CB C 13 34.645 2.38 . 1 . . . . . 32 VAL CB . 27088 1 57 . 1 1 32 32 VAL N N 15 119.671 0.50 . 1 . . . . . 32 VAL N . 27088 1 58 . 1 1 33 33 GLY H H 1 8.500 0.01 . 1 . . . . . 33 GLY H . 27088 1 59 . 1 1 33 33 GLY CA C 13 48.015 3.61 . 1 . . . . . 33 GLY CA . 27088 1 60 . 1 1 33 33 GLY N N 15 107.522 0.31 . 1 . . . . . 33 GLY N . 27088 1 61 . 1 1 34 34 ALA H H 1 8.292 0.02 . 1 . . . . . 34 ALA H . 27088 1 62 . 1 1 34 34 ALA CA C 13 48.647 0.00 . 1 . . . . . 34 ALA CA . 27088 1 63 . 1 1 34 34 ALA CB C 13 19.954 0.00 . 1 . . . . . 34 ALA CB . 27088 1 64 . 1 1 34 34 ALA N N 15 121.712 0.04 . 1 . . . . . 34 ALA N . 27088 1 65 . 1 1 37 37 CYS CA C 13 60.255 0.20 . 1 . . . . . 37 CYS CA . 27088 1 66 . 1 1 37 37 CYS CB C 13 30.611 0.11 . 1 . . . . . 37 CYS CB . 27088 1 67 . 1 1 38 38 GLY H H 1 8.367 0.01 . 1 . . . . . 38 GLY H . 27088 1 68 . 1 1 38 38 GLY CA C 13 44.401 0.02 . 1 . . . . . 38 GLY CA . 27088 1 69 . 1 1 38 38 GLY N N 15 104.345 0.08 . 1 . . . . . 38 GLY N . 27088 1 70 . 1 1 39 39 ASP H H 1 6.759 0.01 . 1 . . . . . 39 ASP H . 27088 1 71 . 1 1 39 39 ASP CA C 13 54.790 0.10 . 1 . . . . . 39 ASP CA . 27088 1 72 . 1 1 39 39 ASP CB C 13 42.630 0.09 . 1 . . . . . 39 ASP CB . 27088 1 73 . 1 1 39 39 ASP N N 15 118.013 0.15 . 1 . . . . . 39 ASP N . 27088 1 74 . 1 1 40 40 VAL H H 1 9.261 0.01 . 1 . . . . . 40 VAL H . 27088 1 75 . 1 1 40 40 VAL CA C 13 62.943 0.11 . 1 . . . . . 40 VAL CA . 27088 1 76 . 1 1 40 40 VAL CB C 13 35.236 0.34 . 1 . . . . . 40 VAL CB . 27088 1 77 . 1 1 40 40 VAL N N 15 123.790 0.12 . 1 . . . . . 40 VAL N . 27088 1 78 . 1 1 41 41 MET H H 1 9.227 0.01 . 1 . . . . . 41 MET H . 27088 1 79 . 1 1 41 41 MET CA C 13 54.999 0.04 . 1 . . . . . 41 MET CA . 27088 1 80 . 1 1 41 41 MET CB C 13 36.815 0.06 . 1 . . . . . 41 MET CB . 27088 1 81 . 1 1 41 41 MET N N 15 128.463 0.23 . 1 . . . . . 41 MET N . 27088 1 82 . 1 1 42 42 LYS H H 1 8.524 0.01 . 1 . . . . . 42 LYS H . 27088 1 83 . 1 1 42 42 LYS CA C 13 54.193 0.08 . 1 . . . . . 42 LYS CA . 27088 1 84 . 1 1 42 42 LYS CB C 13 34.939 0.06 . 1 . . . . . 42 LYS CB . 27088 1 85 . 1 1 42 42 LYS N N 15 128.410 0.10 . 1 . . . . . 42 LYS N . 27088 1 86 . 1 1 43 43 LEU H H 1 9.231 0.01 . 1 . . . . . 43 LEU H . 27088 1 87 . 1 1 43 43 LEU CA C 13 53.678 0.03 . 1 . . . . . 43 LEU CA . 27088 1 88 . 1 1 43 43 LEU CB C 13 46.678 0.04 . 1 . . . . . 43 LEU CB . 27088 1 89 . 1 1 43 43 LEU N N 15 128.094 0.25 . 1 . . . . . 43 LEU N . 27088 1 90 . 1 1 44 44 GLN H H 1 9.434 0.01 . 1 . . . . . 44 GLN H . 27088 1 91 . 1 1 44 44 GLN CA C 13 53.491 0.11 . 1 . . . . . 44 GLN CA . 27088 1 92 . 1 1 44 44 GLN CB C 13 35.074 0.10 . 1 . . . . . 44 GLN CB . 27088 1 93 . 1 1 44 44 GLN N N 15 123.077 0.08 . 1 . . . . . 44 GLN N . 27088 1 94 . 1 1 45 45 ILE H H 1 9.007 0.01 . 1 . . . . . 45 ILE H . 27088 1 95 . 1 1 45 45 ILE CA C 13 58.889 0.05 . 1 . . . . . 45 ILE CA . 27088 1 96 . 1 1 45 45 ILE CB C 13 41.917 0.08 . 1 . . . . . 45 ILE CB . 27088 1 97 . 1 1 45 45 ILE N N 15 115.407 0.08 . 1 . . . . . 45 ILE N . 27088 1 98 . 1 1 46 46 GLN H H 1 8.404 0.01 . 1 . . . . . 46 GLN H . 27088 1 99 . 1 1 46 46 GLN CA C 13 54.109 0.06 . 1 . . . . . 46 GLN CA . 27088 1 100 . 1 1 46 46 GLN CB C 13 32.033 0.10 . 1 . . . . . 46 GLN CB . 27088 1 101 . 1 1 46 46 GLN N N 15 123.695 0.07 . 1 . . . . . 46 GLN N . 27088 1 102 . 1 1 47 47 VAL H H 1 8.801 0.01 . 1 . . . . . 47 VAL H . 27088 1 103 . 1 1 47 47 VAL CA C 13 60.758 0.05 . 1 . . . . . 47 VAL CA . 27088 1 104 . 1 1 47 47 VAL CB C 13 34.417 0.16 . 1 . . . . . 47 VAL CB . 27088 1 105 . 1 1 47 47 VAL N N 15 128.992 0.09 . 1 . . . . . 47 VAL N . 27088 1 106 . 1 1 48 48 ASP H H 1 8.976 0.43 . 1 . . . . . 48 ASP H . 27088 1 107 . 1 1 48 48 ASP CA C 13 54.654 2.22 . 1 . . . . . 48 ASP CA . 27088 1 108 . 1 1 48 48 ASP CB C 13 41.263 0.05 . 1 . . . . . 48 ASP CB . 27088 1 109 . 1 1 48 48 ASP N N 15 125.699 4.34 . 1 . . . . . 48 ASP N . 27088 1 110 . 1 1 49 49 GLU H H 1 8.953 0.01 . 1 . . . . . 49 GLU H . 27088 1 111 . 1 1 49 49 GLU CA C 13 58.430 0.07 . 1 . . . . . 49 GLU CA . 27088 1 112 . 1 1 49 49 GLU CB C 13 28.864 0.06 . 1 . . . . . 49 GLU CB . 27088 1 113 . 1 1 49 49 GLU N N 15 116.253 0.07 . 1 . . . . . 49 GLU N . 27088 1 114 . 1 1 50 50 LYS H H 1 8.304 0.01 . 1 . . . . . 50 LYS H . 27088 1 115 . 1 1 50 50 LYS CA C 13 55.083 0.05 . 1 . . . . . 50 LYS CA . 27088 1 116 . 1 1 50 50 LYS CB C 13 32.365 0.04 . 1 . . . . . 50 LYS CB . 27088 1 117 . 1 1 50 50 LYS N N 15 119.323 0.08 . 1 . . . . . 50 LYS N . 27088 1 118 . 1 1 51 51 GLY H H 1 7.875 0.01 . 1 . . . . . 51 GLY H . 27088 1 119 . 1 1 51 51 GLY CA C 13 45.804 0.04 . 1 . . . . . 51 GLY CA . 27088 1 120 . 1 1 51 51 GLY N N 15 108.199 0.07 . 1 . . . . . 51 GLY N . 27088 1 121 . 1 1 52 52 LYS H H 1 8.514 0.00 . 1 . . . . . 52 LYS H . 27088 1 122 . 1 1 52 52 LYS CA C 13 54.983 0.05 . 1 . . . . . 52 LYS CA . 27088 1 123 . 1 1 52 52 LYS CB C 13 33.444 0.03 . 1 . . . . . 52 LYS CB . 27088 1 124 . 1 1 52 52 LYS N N 15 121.320 0.08 . 1 . . . . . 52 LYS N . 27088 1 125 . 1 1 53 53 ILE H H 1 8.945 0.01 . 1 . . . . . 53 ILE H . 27088 1 126 . 1 1 53 53 ILE CA C 13 62.477 0.06 . 1 . . . . . 53 ILE CA . 27088 1 127 . 1 1 53 53 ILE CB C 13 36.289 0.04 . 1 . . . . . 53 ILE CB . 27088 1 128 . 1 1 53 53 ILE N N 15 125.167 0.08 . 1 . . . . . 53 ILE N . 27088 1 129 . 1 1 54 54 VAL H H 1 8.719 0.01 . 1 . . . . . 54 VAL H . 27088 1 130 . 1 1 54 54 VAL CA C 13 61.295 0.09 . 1 . . . . . 54 VAL CA . 27088 1 131 . 1 1 54 54 VAL CB C 13 34.662 2.19 . 1 . . . . . 54 VAL CB . 27088 1 132 . 1 1 54 54 VAL N N 15 123.795 0.07 . 1 . . . . . 54 VAL N . 27088 1 133 . 1 1 55 55 ASP H H 1 7.957 0.03 . 1 . . . . . 55 ASP H . 27088 1 134 . 1 1 55 55 ASP CA C 13 53.103 0.06 . 1 . . . . . 55 ASP CA . 27088 1 135 . 1 1 55 55 ASP CB C 13 43.955 0.05 . 1 . . . . . 55 ASP CB . 27088 1 136 . 1 1 55 55 ASP N N 15 119.035 0.90 . 1 . . . . . 55 ASP N . 27088 1 137 . 1 1 56 56 ALA H H 1 8.665 0.01 . 1 . . . . . 56 ALA H . 27088 1 138 . 1 1 56 56 ALA CA C 13 51.934 0.09 . 1 . . . . . 56 ALA CA . 27088 1 139 . 1 1 56 56 ALA CB C 13 22.457 0.06 . 1 . . . . . 56 ALA CB . 27088 1 140 . 1 1 56 56 ALA N N 15 123.645 0.08 . 1 . . . . . 56 ALA N . 27088 1 141 . 1 1 57 57 ARG H H 1 8.864 0.01 . 1 . . . . . 57 ARG H . 27088 1 142 . 1 1 57 57 ARG CA C 13 53.167 0.10 . 1 . . . . . 57 ARG CA . 27088 1 143 . 1 1 57 57 ARG CB C 13 36.584 0.07 . 1 . . . . . 57 ARG CB . 27088 1 144 . 1 1 57 57 ARG N N 15 117.604 0.07 . 1 . . . . . 57 ARG N . 27088 1 145 . 1 1 58 58 PHE H H 1 8.644 0.01 . 1 . . . . . 58 PHE H . 27088 1 146 . 1 1 58 58 PHE CA C 13 55.792 0.07 . 1 . . . . . 58 PHE CA . 27088 1 147 . 1 1 58 58 PHE CB C 13 43.531 0.05 . 1 . . . . . 58 PHE CB . 27088 1 148 . 1 1 58 58 PHE N N 15 117.630 0.13 . 1 . . . . . 58 PHE N . 27088 1 149 . 1 1 59 59 LYS H H 1 8.860 0.01 . 1 . . . . . 59 LYS H . 27088 1 150 . 1 1 59 59 LYS CA C 13 56.532 0.06 . 1 . . . . . 59 LYS CA . 27088 1 151 . 1 1 59 59 LYS CB C 13 35.407 0.00 . 1 . . . . . 59 LYS CB . 27088 1 152 . 1 1 59 59 LYS N N 15 119.512 0.07 . 1 . . . . . 59 LYS N . 27088 1 153 . 1 1 60 60 THR H H 1 7.326 0.00 . 1 . . . . . 60 THR H . 27088 1 154 . 1 1 60 60 THR CA C 13 60.566 0.01 . 1 . . . . . 60 THR CA . 27088 1 155 . 1 1 60 60 THR CB C 13 72.245 0.02 . 1 . . . . . 60 THR CB . 27088 1 156 . 1 1 60 60 THR N N 15 116.619 0.00 . 1 . . . . . 60 THR N . 27088 1 157 . 1 1 61 61 PHE H H 1 8.987 0.01 . 1 . . . . . 61 PHE H . 27088 1 158 . 1 1 61 61 PHE CA C 13 55.828 0.09 . 1 . . . . . 61 PHE CA . 27088 1 159 . 1 1 61 61 PHE CB C 13 41.153 0.09 . 1 . . . . . 61 PHE CB . 27088 1 160 . 1 1 61 61 PHE N N 15 127.075 0.07 . 1 . . . . . 61 PHE N . 27088 1 161 . 1 1 62 62 GLY H H 1 8.361 0.38 . 1 . . . . . 62 GLY H . 27088 1 162 . 1 1 62 62 GLY CA C 13 45.144 0.03 . 1 . . . . . 62 GLY CA . 27088 1 163 . 1 1 62 62 GLY N N 15 112.902 3.69 . 1 . . . . . 62 GLY N . 27088 1 164 . 1 1 63 63 CYS H H 1 9.283 0.00 . 1 . . . . . 63 CYS H . 27088 1 165 . 1 1 63 63 CYS CA C 13 51.419 6.32 . 1 . . . . . 63 CYS CA . 27088 1 166 . 1 1 63 63 CYS CB C 13 31.324 0.00 . 1 . . . . . 63 CYS CB . 27088 1 167 . 1 1 63 63 CYS N N 15 122.144 0.04 . 1 . . . . . 63 CYS N . 27088 1 168 . 1 1 65 65 SER CA C 13 62.577 0.14 . 1 . . . . . 65 SER CA . 27088 1 169 . 1 1 65 65 SER CB C 13 64.198 0.06 . 1 . . . . . 65 SER CB . 27088 1 170 . 1 1 66 66 ALA H H 1 8.530 0.01 . 1 . . . . . 66 ALA H . 27088 1 171 . 1 1 66 66 ALA CA C 13 55.799 0.10 . 1 . . . . . 66 ALA CA . 27088 1 172 . 1 1 66 66 ALA CB C 13 16.496 0.03 . 1 . . . . . 66 ALA CB . 27088 1 173 . 1 1 66 66 ALA N N 15 132.576 0.07 . 1 . . . . . 66 ALA N . 27088 1 174 . 1 1 67 67 ILE H H 1 7.597 0.01 . 1 . . . . . 67 ILE H . 27088 1 175 . 1 1 67 67 ILE CA C 13 65.828 0.04 . 1 . . . . . 67 ILE CA . 27088 1 176 . 1 1 67 67 ILE CB C 13 37.716 0.07 . 1 . . . . . 67 ILE CB . 27088 1 177 . 1 1 67 67 ILE N N 15 122.705 0.11 . 1 . . . . . 67 ILE N . 27088 1 178 . 1 1 68 68 ALA H H 1 8.005 0.01 . 1 . . . . . 68 ALA H . 27088 1 179 . 1 1 68 68 ALA CA C 13 54.729 0.06 . 1 . . . . . 68 ALA CA . 27088 1 180 . 1 1 68 68 ALA CB C 13 17.937 0.13 . 1 . . . . . 68 ALA CB . 27088 1 181 . 1 1 68 68 ALA N N 15 121.254 0.07 . 1 . . . . . 68 ALA N . 27088 1 182 . 1 1 69 69 SER H H 1 7.705 0.01 . 1 . . . . . 69 SER H . 27088 1 183 . 1 1 69 69 SER CA C 13 62.450 0.00 . 1 . . . . . 69 SER CA . 27088 1 184 . 1 1 69 69 SER N N 15 112.108 0.10 . 1 . . . . . 69 SER N . 27088 1 185 . 1 1 71 71 SER CA C 13 57.801 0.00 . 1 . . . . . 71 SER CA . 27088 1 186 . 1 1 72 72 LEU H H 1 7.595 0.01 . 1 . . . . . 72 LEU H . 27088 1 187 . 1 1 72 72 LEU CA C 13 55.997 1.64 . 1 . . . . . 72 LEU CA . 27088 1 188 . 1 1 72 72 LEU CB C 13 41.837 0.12 . 1 . . . . . 72 LEU CB . 27088 1 189 . 1 1 72 72 LEU N N 15 119.164 0.04 . 1 . . . . . 72 LEU N . 27088 1 190 . 1 1 73 73 ALA H H 1 8.032 0.19 . 1 . . . . . 73 ALA H . 27088 1 191 . 1 1 73 73 ALA CA C 13 55.989 0.06 . 1 . . . . . 73 ALA CA . 27088 1 192 . 1 1 73 73 ALA CB C 13 18.214 0.06 . 1 . . . . . 73 ALA CB . 27088 1 193 . 1 1 73 73 ALA N N 15 119.719 3.17 . 1 . . . . . 73 ALA N . 27088 1 194 . 1 1 74 74 THR H H 1 7.746 0.01 . 1 . . . . . 74 THR H . 27088 1 195 . 1 1 74 74 THR CA C 13 65.504 0.02 . 1 . . . . . 74 THR CA . 27088 1 196 . 1 1 74 74 THR CB C 13 68.554 0.12 . 1 . . . . . 74 THR CB . 27088 1 197 . 1 1 74 74 THR N N 15 105.044 0.07 . 1 . . . . . 74 THR N . 27088 1 198 . 1 1 75 75 GLU H H 1 7.487 0.01 . 1 . . . . . 75 GLU H . 27088 1 199 . 1 1 75 75 GLU CA C 13 58.519 0.04 . 1 . . . . . 75 GLU CA . 27088 1 200 . 1 1 75 75 GLU CB C 13 30.121 0.01 . 1 . . . . . 75 GLU CB . 27088 1 201 . 1 1 75 75 GLU N N 15 119.047 0.12 . 1 . . . . . 75 GLU N . 27088 1 202 . 1 1 76 76 TRP H H 1 8.788 0.01 . 1 . . . . . 76 TRP H . 27088 1 203 . 1 1 76 76 TRP HE1 H 1 10.265 0.00 . 1 . . . . . 76 TRP HE1 . 27088 1 204 . 1 1 76 76 TRP CA C 13 58.815 0.02 . 1 . . . . . 76 TRP CA . 27088 1 205 . 1 1 76 76 TRP CB C 13 29.606 0.07 . 1 . . . . . 76 TRP CB . 27088 1 206 . 1 1 76 76 TRP N N 15 118.879 0.09 . 1 . . . . . 76 TRP N . 27088 1 207 . 1 1 76 76 TRP NE1 N 15 128.953 0.00 . 1 . . . . . 76 TRP NE1 . 27088 1 208 . 1 1 77 77 VAL H H 1 8.063 0.46 . 1 . . . . . 77 VAL H . 27088 1 209 . 1 1 77 77 VAL CA C 13 63.825 0.07 . 1 . . . . . 77 VAL CA . 27088 1 210 . 1 1 77 77 VAL CB C 13 32.715 1.81 . 1 . . . . . 77 VAL CB . 27088 1 211 . 1 1 77 77 VAL N N 15 111.395 4.73 . 1 . . . . . 77 VAL N . 27088 1 212 . 1 1 78 78 LYS H H 1 6.754 0.01 . 1 . . . . . 78 LYS H . 27088 1 213 . 1 1 78 78 LYS CA C 13 59.298 0.08 . 1 . . . . . 78 LYS CA . 27088 1 214 . 1 1 78 78 LYS CB C 13 32.253 0.08 . 1 . . . . . 78 LYS CB . 27088 1 215 . 1 1 78 78 LYS N N 15 118.147 0.10 . 1 . . . . . 78 LYS N . 27088 1 216 . 1 1 79 79 GLY H H 1 9.071 0.00 . 1 . . . . . 79 GLY H . 27088 1 217 . 1 1 79 79 GLY CA C 13 45.220 0.04 . 1 . . . . . 79 GLY CA . 27088 1 218 . 1 1 79 79 GLY N N 15 112.124 0.08 . 1 . . . . . 79 GLY N . 27088 1 219 . 1 1 80 80 LYS H H 1 7.732 0.00 . 1 . . . . . 80 LYS H . 27088 1 220 . 1 1 80 80 LYS CA C 13 55.049 0.00 . 1 . . . . . 80 LYS CA . 27088 1 221 . 1 1 80 80 LYS CB C 13 34.170 10.21 . 1 . . . . . 80 LYS CB . 27088 1 222 . 1 1 80 80 LYS N N 15 120.383 0.08 . 1 . . . . . 80 LYS N . 27088 1 223 . 1 1 81 81 THR H H 1 8.755 0.01 . 1 . . . . . 81 THR H . 27088 1 224 . 1 1 81 81 THR CA C 13 60.886 0.07 . 1 . . . . . 81 THR CA . 27088 1 225 . 1 1 81 81 THR CB C 13 71.234 0.05 . 1 . . . . . 81 THR CB . 27088 1 226 . 1 1 81 81 THR N N 15 110.150 0.08 . 1 . . . . . 81 THR N . 27088 1 227 . 1 1 82 82 VAL H H 1 8.247 0.01 . 1 . . . . . 82 VAL H . 27088 1 228 . 1 1 82 82 VAL CA C 13 66.954 0.08 . 1 . . . . . 82 VAL CA . 27088 1 229 . 1 1 82 82 VAL CB C 13 31.897 0.19 . 1 . . . . . 82 VAL CB . 27088 1 230 . 1 1 82 82 VAL N N 15 118.005 0.13 . 1 . . . . . 82 VAL N . 27088 1 231 . 1 1 83 83 GLU H H 1 8.136 0.01 . 1 . . . . . 83 GLU H . 27088 1 232 . 1 1 83 83 GLU CA C 13 59.854 0.06 . 1 . . . . . 83 GLU CA . 27088 1 233 . 1 1 83 83 GLU CB C 13 29.256 0.04 . 1 . . . . . 83 GLU CB . 27088 1 234 . 1 1 83 83 GLU N N 15 115.629 0.06 . 1 . . . . . 83 GLU N . 27088 1 235 . 1 1 84 84 GLU H H 1 7.856 0.00 . 1 . . . . . 84 GLU H . 27088 1 236 . 1 1 84 84 GLU CA C 13 58.544 0.07 . 1 . . . . . 84 GLU CA . 27088 1 237 . 1 1 84 84 GLU CB C 13 30.525 0.03 . 1 . . . . . 84 GLU CB . 27088 1 238 . 1 1 84 84 GLU N N 15 119.621 0.07 . 1 . . . . . 84 GLU N . 27088 1 239 . 1 1 85 85 ALA H H 1 8.925 0.01 . 1 . . . . . 85 ALA H . 27088 1 240 . 1 1 85 85 ALA CA C 13 54.941 0.08 . 1 . . . . . 85 ALA CA . 27088 1 241 . 1 1 85 85 ALA CB C 13 18.493 0.06 . 1 . . . . . 85 ALA CB . 27088 1 242 . 1 1 85 85 ALA N N 15 124.288 0.11 . 1 . . . . . 85 ALA N . 27088 1 243 . 1 1 86 86 LEU H H 1 7.411 0.01 . 1 . . . . . 86 LEU H . 27088 1 244 . 1 1 86 86 LEU CA C 13 56.517 0.06 . 1 . . . . . 86 LEU CA . 27088 1 245 . 1 1 86 86 LEU CB C 13 42.408 0.06 . 1 . . . . . 86 LEU CB . 27088 1 246 . 1 1 86 86 LEU N N 15 115.493 0.08 . 1 . . . . . 86 LEU N . 27088 1 247 . 1 1 87 87 THR H H 1 7.704 0.01 . 1 . . . . . 87 THR H . 27088 1 248 . 1 1 87 87 THR CA C 13 62.327 0.03 . 1 . . . . . 87 THR CA . 27088 1 249 . 1 1 87 87 THR CB C 13 70.066 0.07 . 1 . . . . . 87 THR CB . 27088 1 250 . 1 1 87 87 THR N N 15 107.711 0.07 . 1 . . . . . 87 THR N . 27088 1 251 . 1 1 88 88 ILE H H 1 7.066 0.01 . 1 . . . . . 88 ILE H . 27088 1 252 . 1 1 88 88 ILE CA C 13 62.189 0.05 . 1 . . . . . 88 ILE CA . 27088 1 253 . 1 1 88 88 ILE CB C 13 37.749 0.08 . 1 . . . . . 88 ILE CB . 27088 1 254 . 1 1 88 88 ILE N N 15 122.888 0.09 . 1 . . . . . 88 ILE N . 27088 1 255 . 1 1 89 89 LYS H H 1 8.479 0.01 . 1 . . . . . 89 LYS H . 27088 1 256 . 1 1 89 89 LYS CA C 13 53.781 0.05 . 1 . . . . . 89 LYS CA . 27088 1 257 . 1 1 89 89 LYS CB C 13 35.724 0.02 . 1 . . . . . 89 LYS CB . 27088 1 258 . 1 1 89 89 LYS N N 15 125.253 0.11 . 1 . . . . . 89 LYS N . 27088 1 259 . 1 1 90 90 ASN H H 1 9.665 0.28 . 1 . . . . . 90 ASN H . 27088 1 260 . 1 1 90 90 ASN CA C 13 57.113 0.02 . 1 . . . . . 90 ASN CA . 27088 1 261 . 1 1 90 90 ASN CB C 13 38.539 0.76 . 1 . . . . . 90 ASN CB . 27088 1 262 . 1 1 90 90 ASN N N 15 122.137 1.06 . 1 . . . . . 90 ASN N . 27088 1 263 . 1 1 91 91 THR H H 1 7.375 0.01 . 1 . . . . . 91 THR H . 27088 1 264 . 1 1 91 91 THR CA C 13 64.390 0.02 . 1 . . . . . 91 THR CA . 27088 1 265 . 1 1 91 91 THR CB C 13 67.778 0.01 . 1 . . . . . 91 THR CB . 27088 1 266 . 1 1 91 91 THR N N 15 110.166 0.09 . 1 . . . . . 91 THR N . 27088 1 267 . 1 1 92 92 ASP H H 1 7.371 0.28 . 1 . . . . . 92 ASP H . 27088 1 268 . 1 1 92 92 ASP CA C 13 57.641 0.13 . 1 . . . . . 92 ASP CA . 27088 1 269 . 1 1 92 92 ASP CB C 13 40.907 0.08 . 1 . . . . . 92 ASP CB . 27088 1 270 . 1 1 92 92 ASP N N 15 121.572 1.47 . 1 . . . . . 92 ASP N . 27088 1 271 . 1 1 93 93 ILE H H 1 7.330 0.24 . 1 . . . . . 93 ILE H . 27088 1 272 . 1 1 93 93 ILE CA C 13 63.545 1.28 . 1 . . . . . 93 ILE CA . 27088 1 273 . 1 1 93 93 ILE CB C 13 38.681 0.59 . 1 . . . . . 93 ILE CB . 27088 1 274 . 1 1 93 93 ILE N N 15 120.773 0.72 . 1 . . . . . 93 ILE N . 27088 1 275 . 1 1 94 94 ALA H H 1 8.229 0.01 . 1 . . . . . 94 ALA H . 27088 1 276 . 1 1 94 94 ALA CA C 13 54.247 1.78 . 1 . . . . . 94 ALA CA . 27088 1 277 . 1 1 94 94 ALA CB C 13 18.547 0.04 . 1 . . . . . 94 ALA CB . 27088 1 278 . 1 1 94 94 ALA N N 15 118.481 0.67 . 1 . . . . . 94 ALA N . 27088 1 279 . 1 1 95 95 LYS H H 1 7.772 0.01 . 1 . . . . . 95 LYS H . 27088 1 280 . 1 1 95 95 LYS CA C 13 59.032 0.08 . 1 . . . . . 95 LYS CA . 27088 1 281 . 1 1 95 95 LYS CB C 13 32.616 0.05 . 1 . . . . . 95 LYS CB . 27088 1 282 . 1 1 95 95 LYS N N 15 116.542 0.08 . 1 . . . . . 95 LYS N . 27088 1 283 . 1 1 96 96 GLU H H 1 7.691 0.01 . 1 . . . . . 96 GLU H . 27088 1 284 . 1 1 96 96 GLU CA C 13 58.827 0.07 . 1 . . . . . 96 GLU CA . 27088 1 285 . 1 1 96 96 GLU CB C 13 29.478 0.05 . 1 . . . . . 96 GLU CB . 27088 1 286 . 1 1 96 96 GLU N N 15 120.444 0.11 . 1 . . . . . 96 GLU N . 27088 1 287 . 1 1 97 97 LEU H H 1 7.348 0.01 . 1 . . . . . 97 LEU H . 27088 1 288 . 1 1 97 97 LEU CA C 13 53.885 0.11 . 1 . . . . . 97 LEU CA . 27088 1 289 . 1 1 97 97 LEU CB C 13 41.966 0.11 . 1 . . . . . 97 LEU CB . 27088 1 290 . 1 1 97 97 LEU N N 15 112.723 0.08 . 1 . . . . . 97 LEU N . 27088 1 291 . 1 1 98 98 CYS H H 1 7.868 0.01 . 1 . . . . . 98 CYS H . 27088 1 292 . 1 1 98 98 CYS CA C 13 58.584 1.30 . 1 . . . . . 98 CYS CA . 27088 1 293 . 1 1 98 98 CYS CB C 13 25.318 0.08 . 1 . . . . . 98 CYS CB . 27088 1 294 . 1 1 98 98 CYS N N 15 117.655 0.06 . 1 . . . . . 98 CYS N . 27088 1 295 . 1 1 99 99 LEU H H 1 7.957 0.02 . 1 . . . . . 99 LEU H . 27088 1 296 . 1 1 99 99 LEU CA C 13 53.261 0.00 . 1 . . . . . 99 LEU CA . 27088 1 297 . 1 1 99 99 LEU CB C 13 41.576 0.00 . 1 . . . . . 99 LEU CB . 27088 1 298 . 1 1 99 99 LEU N N 15 118.686 3.83 . 1 . . . . . 99 LEU N . 27088 1 299 . 1 1 101 101 PRO CA C 13 62.935 0.00 . 1 . . . . . 101 PRO CA . 27088 1 300 . 1 1 102 102 VAL H H 1 8.048 0.01 . 1 . . . . . 102 VAL H . 27088 1 301 . 1 1 102 102 VAL CA C 13 63.907 0.03 . 1 . . . . . 102 VAL CA . 27088 1 302 . 1 1 102 102 VAL CB C 13 31.908 0.65 . 1 . . . . . 102 VAL CB . 27088 1 303 . 1 1 102 102 VAL N N 15 120.197 0.18 . 1 . . . . . 102 VAL N . 27088 1 304 . 1 1 103 103 LYS H H 1 8.236 0.01 . 1 . . . . . 103 LYS H . 27088 1 305 . 1 1 103 103 LYS CA C 13 53.563 0.03 . 1 . . . . . 103 LYS CA . 27088 1 306 . 1 1 103 103 LYS CB C 13 33.630 0.04 . 1 . . . . . 103 LYS CB . 27088 1 307 . 1 1 103 103 LYS N N 15 116.661 0.10 . 1 . . . . . 103 LYS N . 27088 1 308 . 1 1 104 104 LEU H H 1 7.789 0.01 . 1 . . . . . 104 LEU H . 27088 1 309 . 1 1 104 104 LEU CA C 13 58.472 0.00 . 1 . . . . . 104 LEU CA . 27088 1 310 . 1 1 104 104 LEU CB C 13 40.868 0.00 . 1 . . . . . 104 LEU CB . 27088 1 311 . 1 1 104 104 LEU N N 15 124.058 0.11 . 1 . . . . . 104 LEU N . 27088 1 312 . 1 1 105 105 HIS CA C 13 59.154 0.08 . 1 . . . . . 105 HIS CA . 27088 1 313 . 1 1 105 105 HIS CB C 13 27.106 0.00 . 1 . . . . . 105 HIS CB . 27088 1 314 . 1 1 106 106 CYS H H 1 7.501 0.01 . 1 . . . . . 106 CYS H . 27088 1 315 . 1 1 106 106 CYS CA C 13 62.573 0.06 . 1 . . . . . 106 CYS CA . 27088 1 316 . 1 1 106 106 CYS CB C 13 28.152 0.00 . 1 . . . . . 106 CYS CB . 27088 1 317 . 1 1 106 106 CYS N N 15 120.846 0.09 . 1 . . . . . 106 CYS N . 27088 1 318 . 1 1 107 107 SER H H 1 7.362 0.01 . 1 . . . . . 107 SER H . 27088 1 319 . 1 1 107 107 SER CA C 13 60.728 0.03 . 1 . . . . . 107 SER CA . 27088 1 320 . 1 1 107 107 SER CB C 13 62.197 0.16 . 1 . . . . . 107 SER CB . 27088 1 321 . 1 1 107 107 SER N N 15 114.060 0.09 . 1 . . . . . 107 SER N . 27088 1 322 . 1 1 108 108 ILE H H 1 7.086 0.01 . 1 . . . . . 108 ILE H . 27088 1 323 . 1 1 108 108 ILE CA C 13 65.001 0.11 . 1 . . . . . 108 ILE CA . 27088 1 324 . 1 1 108 108 ILE CB C 13 38.658 0.03 . 1 . . . . . 108 ILE CB . 27088 1 325 . 1 1 108 108 ILE N N 15 125.905 0.10 . 1 . . . . . 108 ILE N . 27088 1 326 . 1 1 109 109 LEU H H 1 7.731 0.01 . 1 . . . . . 109 LEU H . 27088 1 327 . 1 1 109 109 LEU CA C 13 57.538 0.07 . 1 . . . . . 109 LEU CA . 27088 1 328 . 1 1 109 109 LEU CB C 13 43.575 1.69 . 1 . . . . . 109 LEU CB . 27088 1 329 . 1 1 109 109 LEU N N 15 119.334 0.12 . 1 . . . . . 109 LEU N . 27088 1 330 . 1 1 110 110 ALA H H 1 7.145 0.31 . 1 . . . . . 110 ALA H . 27088 1 331 . 1 1 110 110 ALA CA C 13 54.989 0.06 . 1 . . . . . 110 ALA CA . 27088 1 332 . 1 1 110 110 ALA CB C 13 18.289 0.04 . 1 . . . . . 110 ALA CB . 27088 1 333 . 1 1 110 110 ALA N N 15 116.642 0.58 . 1 . . . . . 110 ALA N . 27088 1 334 . 1 1 111 111 GLU H H 1 7.502 0.01 . 1 . . . . . 111 GLU H . 27088 1 335 . 1 1 111 111 GLU CA C 13 60.139 0.05 . 1 . . . . . 111 GLU CA . 27088 1 336 . 1 1 111 111 GLU CB C 13 29.460 0.00 . 1 . . . . . 111 GLU CB . 27088 1 337 . 1 1 111 111 GLU N N 15 117.532 0.09 . 1 . . . . . 111 GLU N . 27088 1 338 . 1 1 112 112 ASP H H 1 8.951 0.01 . 1 . . . . . 112 ASP H . 27088 1 339 . 1 1 112 112 ASP CA C 13 57.347 0.07 . 1 . . . . . 112 ASP CA . 27088 1 340 . 1 1 112 112 ASP CB C 13 39.465 0.03 . 1 . . . . . 112 ASP CB . 27088 1 341 . 1 1 112 112 ASP N N 15 119.348 0.10 . 1 . . . . . 112 ASP N . 27088 1 342 . 1 1 113 113 ALA H H 1 8.939 0.01 . 1 . . . . . 113 ALA H . 27088 1 343 . 1 1 113 113 ALA CA C 13 55.755 0.02 . 1 . . . . . 113 ALA CA . 27088 1 344 . 1 1 113 113 ALA CB C 13 19.017 0.07 . 1 . . . . . 113 ALA CB . 27088 1 345 . 1 1 113 113 ALA N N 15 124.630 0.11 . 1 . . . . . 113 ALA N . 27088 1 346 . 1 1 114 114 ILE H H 1 7.993 0.01 . 1 . . . . . 114 ILE H . 27088 1 347 . 1 1 114 114 ILE CA C 13 65.948 0.08 . 1 . . . . . 114 ILE CA . 27088 1 348 . 1 1 114 114 ILE CB C 13 37.988 0.06 . 1 . . . . . 114 ILE CB . 27088 1 349 . 1 1 114 114 ILE N N 15 119.065 0.08 . 1 . . . . . 114 ILE N . 27088 1 350 . 1 1 115 115 LYS H H 1 8.256 0.01 . 1 . . . . . 115 LYS H . 27088 1 351 . 1 1 115 115 LYS CA C 13 60.938 0.07 . 1 . . . . . 115 LYS CA . 27088 1 352 . 1 1 115 115 LYS CB C 13 32.186 0.05 . 1 . . . . . 115 LYS CB . 27088 1 353 . 1 1 115 115 LYS N N 15 117.407 0.07 . 1 . . . . . 115 LYS N . 27088 1 354 . 1 1 116 116 ALA H H 1 8.626 0.01 . 1 . . . . . 116 ALA H . 27088 1 355 . 1 1 116 116 ALA CA C 13 54.847 0.06 . 1 . . . . . 116 ALA CA . 27088 1 356 . 1 1 116 116 ALA CB C 13 18.292 0.04 . 1 . . . . . 116 ALA CB . 27088 1 357 . 1 1 116 116 ALA N N 15 122.164 0.08 . 1 . . . . . 116 ALA N . 27088 1 358 . 1 1 117 117 ALA H H 1 8.680 0.01 . 1 . . . . . 117 ALA H . 27088 1 359 . 1 1 117 117 ALA CA C 13 55.395 0.11 . 1 . . . . . 117 ALA CA . 27088 1 360 . 1 1 117 117 ALA CB C 13 18.201 0.06 . 1 . . . . . 117 ALA CB . 27088 1 361 . 1 1 117 117 ALA N N 15 124.395 0.08 . 1 . . . . . 117 ALA N . 27088 1 362 . 1 1 118 118 LEU H H 1 8.368 0.01 . 1 . . . . . 118 LEU H . 27088 1 363 . 1 1 118 118 LEU CA C 13 57.747 0.05 . 1 . . . . . 118 LEU CA . 27088 1 364 . 1 1 118 118 LEU CB C 13 41.367 0.01 . 1 . . . . . 118 LEU CB . 27088 1 365 . 1 1 118 118 LEU N N 15 117.533 0.08 . 1 . . . . . 118 LEU N . 27088 1 366 . 1 1 119 119 ALA H H 1 8.271 0.01 . 1 . . . . . 119 ALA H . 27088 1 367 . 1 1 119 119 ALA CA C 13 55.287 0.04 . 1 . . . . . 119 ALA CA . 27088 1 368 . 1 1 119 119 ALA CB C 13 17.931 0.03 . 1 . . . . . 119 ALA CB . 27088 1 369 . 1 1 119 119 ALA N N 15 122.671 0.07 . 1 . . . . . 119 ALA N . 27088 1 370 . 1 1 120 120 ASP H H 1 7.935 0.01 . 1 . . . . . 120 ASP H . 27088 1 371 . 1 1 120 120 ASP CA C 13 57.820 0.07 . 1 . . . . . 120 ASP CA . 27088 1 372 . 1 1 120 120 ASP CB C 13 43.725 0.18 . 1 . . . . . 120 ASP CB . 27088 1 373 . 1 1 120 120 ASP N N 15 119.553 0.08 . 1 . . . . . 120 ASP N . 27088 1 374 . 1 1 121 121 TYR H H 1 8.121 0.01 . 1 . . . . . 121 TYR H . 27088 1 375 . 1 1 121 121 TYR CA C 13 61.612 0.06 . 1 . . . . . 121 TYR CA . 27088 1 376 . 1 1 121 121 TYR CB C 13 38.182 0.09 . 1 . . . . . 121 TYR CB . 27088 1 377 . 1 1 121 121 TYR N N 15 117.687 0.10 . 1 . . . . . 121 TYR N . 27088 1 378 . 1 1 122 122 LYS H H 1 8.466 0.01 . 1 . . . . . 122 LYS H . 27088 1 379 . 1 1 122 122 LYS CA C 13 60.198 0.08 . 1 . . . . . 122 LYS CA . 27088 1 380 . 1 1 122 122 LYS CB C 13 32.254 0.00 . 1 . . . . . 122 LYS CB . 27088 1 381 . 1 1 122 122 LYS N N 15 119.492 0.06 . 1 . . . . . 122 LYS N . 27088 1 382 . 1 1 123 123 LEU H H 1 8.020 0.01 . 1 . . . . . 123 LEU H . 27088 1 383 . 1 1 123 123 LEU CA C 13 57.660 0.05 . 1 . . . . . 123 LEU CA . 27088 1 384 . 1 1 123 123 LEU CB C 13 41.956 0.07 . 1 . . . . . 123 LEU CB . 27088 1 385 . 1 1 123 123 LEU N N 15 120.572 0.10 . 1 . . . . . 123 LEU N . 27088 1 386 . 1 1 124 124 LYS H H 1 7.542 0.01 . 1 . . . . . 124 LYS H . 27088 1 387 . 1 1 124 124 LYS CA C 13 58.341 0.10 . 1 . . . . . 124 LYS CA . 27088 1 388 . 1 1 124 124 LYS CB C 13 33.413 0.06 . 1 . . . . . 124 LYS CB . 27088 1 389 . 1 1 124 124 LYS N N 15 117.070 0.09 . 1 . . . . . 124 LYS N . 27088 1 390 . 1 1 125 125 GLN H H 1 7.353 0.01 . 1 . . . . . 125 GLN H . 27088 1 391 . 1 1 125 125 GLN CA C 13 54.279 0.06 . 1 . . . . . 125 GLN CA . 27088 1 392 . 1 1 125 125 GLN CB C 13 27.947 0.07 . 1 . . . . . 125 GLN CB . 27088 1 393 . 1 1 125 125 GLN N N 15 114.398 0.07 . 1 . . . . . 125 GLN N . 27088 1 394 . 1 1 126 126 GLU H H 1 7.641 0.01 . 1 . . . . . 126 GLU H . 27088 1 395 . 1 1 126 126 GLU CA C 13 54.688 0.00 . 1 . . . . . 126 GLU CA . 27088 1 396 . 1 1 126 126 GLU CB C 13 29.797 0.00 . 1 . . . . . 126 GLU CB . 27088 1 397 . 1 1 126 126 GLU N N 15 121.017 0.09 . 1 . . . . . 126 GLU N . 27088 1 398 . 1 1 127 127 PRO CA C 13 63.035 0.00 . 1 . . . . . 127 PRO CA . 27088 1 399 . 1 1 127 127 PRO CB C 13 32.067 0.00 . 1 . . . . . 127 PRO CB . 27088 1 400 . 1 1 128 128 LYS H H 1 8.467 0.01 . 1 . . . . . 128 LYS H . 27088 1 401 . 1 1 128 128 LYS CA C 13 56.006 0.03 . 1 . . . . . 128 LYS CA . 27088 1 402 . 1 1 128 128 LYS CB C 13 32.930 0.01 . 1 . . . . . 128 LYS CB . 27088 1 403 . 1 1 128 128 LYS N N 15 121.904 0.08 . 1 . . . . . 128 LYS N . 27088 1 404 . 1 1 129 129 LYS H H 1 8.465 0.01 . 1 . . . . . 129 LYS H . 27088 1 405 . 1 1 129 129 LYS CA C 13 56.508 0.00 . 1 . . . . . 129 LYS CA . 27088 1 406 . 1 1 129 129 LYS CB C 13 33.052 0.00 . 1 . . . . . 129 LYS CB . 27088 1 407 . 1 1 129 129 LYS N N 15 123.453 0.10 . 1 . . . . . 129 LYS N . 27088 1 408 . 1 1 130 130 GLY CA C 13 45.276 0.01 . 1 . . . . . 130 GLY CA . 27088 1 409 . 1 1 131 131 GLU H H 1 8.258 0.01 . 1 . . . . . 131 GLU H . 27088 1 410 . 1 1 131 131 GLU CA C 13 58.031 2.47 . 1 . . . . . 131 GLU CA . 27088 1 411 . 1 1 131 131 GLU CB C 13 30.511 0.04 . 1 . . . . . 131 GLU CB . 27088 1 412 . 1 1 131 131 GLU N N 15 120.656 0.10 . 1 . . . . . 131 GLU N . 27088 1 413 . 1 1 132 132 ALA H H 1 8.384 0.01 . 1 . . . . . 132 ALA H . 27088 1 414 . 1 1 132 132 ALA CA C 13 52.586 0.05 . 1 . . . . . 132 ALA CA . 27088 1 415 . 1 1 132 132 ALA CB C 13 19.282 0.04 . 1 . . . . . 132 ALA CB . 27088 1 416 . 1 1 132 132 ALA N N 15 124.547 0.12 . 1 . . . . . 132 ALA N . 27088 1 417 . 1 1 133 133 GLU H H 1 8.317 0.01 . 1 . . . . . 133 GLU H . 27088 1 418 . 1 1 133 133 GLU CA C 13 56.517 0.09 . 1 . . . . . 133 GLU CA . 27088 1 419 . 1 1 133 133 GLU CB C 13 30.429 0.04 . 1 . . . . . 133 GLU CB . 27088 1 420 . 1 1 133 133 GLU N N 15 120.078 0.08 . 1 . . . . . 133 GLU N . 27088 1 421 . 1 1 134 134 LYS H H 1 8.300 0.01 . 1 . . . . . 134 LYS H . 27088 1 422 . 1 1 134 134 LYS CA C 13 56.286 0.09 . 1 . . . . . 134 LYS CA . 27088 1 423 . 1 1 134 134 LYS CB C 13 32.904 0.03 . 1 . . . . . 134 LYS CB . 27088 1 424 . 1 1 134 134 LYS N N 15 123.490 0.08 . 1 . . . . . 134 LYS N . 27088 1 425 . 1 1 135 135 LYS H H 1 8.009 0.01 . 1 . . . . . 135 LYS H . 27088 1 426 . 1 1 135 135 LYS CA C 13 57.628 0.00 . 1 . . . . . 135 LYS CA . 27088 1 427 . 1 1 135 135 LYS CB C 13 33.721 0.00 . 1 . . . . . 135 LYS CB . 27088 1 428 . 1 1 135 135 LYS N N 15 128.722 0.09 . 1 . . . . . 135 LYS N . 27088 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peak_list_1 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_1 _Spectral_peak_list.Entry_ID 27088 _Spectral_peak_list.ID 1 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 1 _Spectral_peak_list.Experiment_name '2D 1H-15N HSQC' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID . _Spectral_peak_list.Assigned_chem_shift_list_label . _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; Assignment w1 w2 V17N-H 119.241 7.717 L20N-H 122.123 8.372 K22N-H 124.847 8.218 T23N-H 110.650 8.422 S24N-H 117.319 7.455 N26N-H 112.432 8.086 V27N-H 119.135 7.278 G28N-H 112.454 8.819 T29N-H 122.392 10.378 G30N-H 115.499 9.748 L31N-H 127.641 8.469 V32N-H 119.884 8.951 G33N-H 107.514 8.477 A34N-H 121.616 8.283 G38N-H 104.352 8.343 D39N-H 118.243 6.734 V40N-H 123.874 9.287 L43N-H 128.716 9.203 Q44N-H 123.000 9.416 I45N-H 115.365 8.994 Q46N-H 123.661 8.392 V47N-H 128.982 8.790 D48N-H 128.069 9.196 E49N-H 116.254 8.945 K50N-H 119.363 8.294 G51N-H 108.236 7.855 K52N-H 121.304 8.503 I53N-H 125.184 8.931 V54N-H 123.788 8.711 D55N-H 118.585 7.937 A56N-H 123.687 8.653 R57N-H 117.620 8.848 F58N-H 117.670 8.627 K59N-H 119.655 8.846 F61N-H 127.048 8.952 G62N-H 111.447 8.180 C63N-H 122.200 9.278 A66N-H 132.672 8.522 I67N-H 122.679 7.584 A68N-H 121.235 8.005 S69N-H 112.182 7.700 L72N-H 119.193 7.611 A73N-H 118.585 7.937 T74N-H 105.123 7.728 E75N-H 119.038 7.476 W76N-H 118.945 8.772 W76NE-NE 129.023 10.257 V77N-H 109.574 7.880 K78N-H 118.036 6.768 G79N-H 112.147 9.059 K80N-H 120.413 7.721 T81N-H 110.145 8.746 V82N-H 118.073 8.236 E83N-H 115.668 8.125 E84N-H 119.683 7.846 A85N-H 124.277 8.912 L86N-H 115.543 7.398 T87N-H 107.678 7.694 I88N-H 122.940 7.052 K89N-H 125.243 8.467 D92N-H 122.201 7.245 I93N-H 121.129 7.230 A94N-H 118.896 8.216 K95N-H 116.532 7.756 E96N-H 120.433 7.686 L97N-H 112.745 7.343 C98N-H 117.869 7.860 L99N-H 117.357 7.930 K103N-H 116.632 8.225 L104N-H 124.028 7.763 C106N-H 120.848 7.483 S107N-H 114.303 7.344 I108N-H 125.896 7.082 L109N-H 119.241 7.717 A110N-H 116.428 7.023 E111N-H 117.536 7.490 D112N-H 119.407 8.920 A113N-H 124.884 8.937 I114N-H 119.101 7.980 K115N-H 117.424 8.244 A116N-H 122.186 8.609 A117N-H 124.447 8.661 L118N-H 117.530 8.353 A119N-H 122.708 8.260 D120N-H 119.661 7.924 Y121N-H 117.717 8.109 K122N-H 119.504 8.457 L123N-H 120.632 8.006 K124N-H 117.067 7.529 Q125N-H 114.303 7.344 E126N-H 121.060 7.626 K128N-H 121.998 8.460 K129N-H 123.661 8.392 E131N-H 120.666 8.248 A132N-H 124.653 8.383 E133N-H 120.100 8.311 K134N-H 123.541 8.297 K135N-H 128.822 8.002 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 2 . . H,N 15 HN . . 6 ppm . . . . . . 27088 1 stop_ save_ save_spectral_peak_list_2 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_2 _Spectral_peak_list.Entry_ID 27088 _Spectral_peak_list.ID 2 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 1 _Spectral_peak_list.Experiment_name '2D 1H-15N HSQC' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID . _Spectral_peak_list.Assigned_chem_shift_list_label . _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; Assignment w1 w2 V17N-H 119.288 7.717 G18N-H 115.302 8.705 L20N-H 122.114 8.376 K22N-H 124.837 8.217 T23N-H 110.640 8.422 S24N-H 117.320 7.455 N26N-H 112.428 8.086 V27N-H 119.133 7.279 G28N-H 112.465 8.820 T29N-H 122.389 10.378 G30N-H 115.524 9.758 L31N-H 127.564 8.460 V32N-H 119.708 8.948 G33N-H 107.475 8.493 A34N-H 121.591 8.273 G38N-H 104.351 8.351 D39N-H 118.211 6.734 V40N-H 123.858 9.264 M41N-H 128.048 9.197 K42N-H 128.482 8.482 L43N-H 128.689 9.212 Q44N-H 123.028 9.421 I45N-H 115.345 8.992 Q46N-H 123.687 8.392 V47N-H 128.984 8.790 D48N-H 128.048 9.197 E49N-H 116.259 8.947 K50N-H 119.347 8.293 G51N-H 108.228 7.855 K52N-H 121.294 8.502 I53N-H 125.237 8.931 V54N-H 123.792 8.709 D55N-H 118.578 7.938 A56N-H 123.678 8.656 R57N-H 117.594 8.847 F58N-H 117.663 8.626 K59N-H 119.584 8.845 F61N-H 127.084 8.968 G62N-H 111.431 8.190 C63N-H 122.116 9.274 A66N-H 132.639 8.517 I67N-H 122.730 7.579 A68N-H 121.239 7.997 S69N-H 112.100 7.687 L72N-H 119.148 7.600 A73N-H 118.578 7.938 T74N-H 105.032 7.732 E75N-H 119.025 7.474 W76N-H 118.955 8.774 W76NE-NE 129.013 10.255 V77N-H 109.573 7.877 K78N-H 118.012 6.757 G79N-H 112.139 9.057 K80N-H 120.401 7.720 T81N-H 110.143 8.749 V82N-H 118.078 8.233 E83N-H 115.659 8.125 E84N-H 119.674 7.846 A85N-H 124.262 8.913 L86N-H 115.532 7.398 T87N-H 107.688 7.694 I88N-H 122.948 7.051 K89N-H 125.253 8.469 N90N-H 121.749 9.767 T91N-H 110.163 7.330 D92N-H 122.198 7.244 I93N-H 121.110 7.229 A94N-H 118.874 8.213 K95N-H 116.538 7.755 E96N-H 120.445 7.684 L97N-H 112.712 7.339 C98N-H 117.780 7.855 L99N-H 117.300 7.935 K103N-H 116.606 8.225 L104N-H 124.051 7.769 C106N-H 120.885 7.487 S107N-H 114.305 7.343 I108N-H 125.892 7.076 L109N-H 119.288 7.717 A110N-H 116.414 7.021 E111N-H 117.552 7.489 D112N-H 119.409 8.927 A113N-H 124.849 8.929 I114N-H 119.093 7.980 K115N-H 117.411 8.243 A116N-H 122.178 8.609 A117N-H 124.449 8.664 L118N-H 117.543 8.354 A119N-H 122.706 8.258 D120N-H 119.654 7.922 Y121N-H 117.695 8.110 K122N-H 119.503 8.454 L123N-H 120.617 8.004 K124N-H 117.078 7.529 Q125N-H 114.305 7.343 E126N-H 121.062 7.626 K128N-H 122.000 8.458 K129N-H 123.687 8.392 E131N-H 120.955 8.275 A132N-H 124.796 8.388 E133N-H 120.085 8.310 K134N-H 123.525 8.299 K135N-H 128.822 8.002 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 2 . . H,N 15 HN . . 6 ppm . . . . . . 27088 2 stop_ save_