data_27193 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27193 _Entry.Title ; Backbone 1H, 15N chemical shift for Y39E EVH1 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2017-07-22 _Entry.Accession_date 2017-07-22 _Entry.Last_release_date 2017-07-24 _Entry.Original_release_date 2017-07-24 _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 ; Chemical shift assignment of amide proton and Nitrogen for phosphomimetic mutant Y39E of EVH1 domain of VASP. ; 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 Lucila Acevedo . A. . . 27193 2 Alexander Greenwood . I. . . 27193 3 Linda Nicholson . K. . . 27193 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27193 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 123 27193 '1H chemical shifts' 134 27193 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2017-11-02 2017-07-22 update BMRB 'update entry citation' 27193 1 . . 2017-08-23 2017-07-22 original author 'original release' 27193 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27193 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1021/acs.biochem.7b00618 _Citation.PubMed_ID 28783324 _Citation.Full_citation . _Citation.Title ; A Noncanonical Binding Site in the EVH1 Domain of Vasodilator-Stimulated Phosphoprotein Regulates Its Interactions with the Proline Rich Region of Zyxin ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full Biochemistry _Citation.Journal_volume 56 _Citation.Journal_issue 35 _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 4626 _Citation.Page_last 4636 _Citation.Year 2017 _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 'Lucila Andrea' Acevedo L. A. . . 27193 1 2 Alexander Greenwood A. I. . . 27193 1 3 Linda Nicholson L. K. . . 27193 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27193 _Assembly.ID 1 _Assembly.Name 'Y39E EVH1' _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 'Y39E EVH1' 1 $Y39E_EVH1 A . yes native no no . . . 27193 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Y39E_EVH1 _Entity.Sf_category entity _Entity.Sf_framecode Y39E_EVH1 _Entity.Entry_ID 27193 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Y39E_EVH1 _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 ; GPGGRMSSETVICSSRATVM LYDDGNKRWLPAGTGPQAFS RVQIEHNPTANSFRVVGRKM QPDQQVVINCAIVRGVKYNQ ATPNFHQWRDARQVWGLNFG SKEDAAQFAAGMASALEALE G ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details ; GPGGRMS is an artifact of cloning and 3cpro recognition, Y39E EVH1 is a mutation of Y39, and this contains the sequence from 2-115. ; _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 121 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment 'EVH1 domain in VASP' _Entity.Mutation Y39E _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 -5 GLY . 27193 1 2 -4 PRO . 27193 1 3 -3 GLY . 27193 1 4 -2 GLY . 27193 1 5 -1 ARG . 27193 1 6 0 MET . 27193 1 7 1 SER . 27193 1 8 2 SER . 27193 1 9 3 GLU . 27193 1 10 4 THR . 27193 1 11 5 VAL . 27193 1 12 6 ILE . 27193 1 13 7 CYS . 27193 1 14 8 SER . 27193 1 15 9 SER . 27193 1 16 10 ARG . 27193 1 17 11 ALA . 27193 1 18 12 THR . 27193 1 19 13 VAL . 27193 1 20 14 MET . 27193 1 21 15 LEU . 27193 1 22 16 TYR . 27193 1 23 17 ASP . 27193 1 24 18 ASP . 27193 1 25 19 GLY . 27193 1 26 20 ASN . 27193 1 27 21 LYS . 27193 1 28 22 ARG . 27193 1 29 23 TRP . 27193 1 30 24 LEU . 27193 1 31 25 PRO . 27193 1 32 26 ALA . 27193 1 33 27 GLY . 27193 1 34 28 THR . 27193 1 35 29 GLY . 27193 1 36 30 PRO . 27193 1 37 31 GLN . 27193 1 38 32 ALA . 27193 1 39 33 PHE . 27193 1 40 34 SER . 27193 1 41 35 ARG . 27193 1 42 36 VAL . 27193 1 43 37 GLN . 27193 1 44 38 ILE . 27193 1 45 39 GLU . 27193 1 46 40 HIS . 27193 1 47 41 ASN . 27193 1 48 42 PRO . 27193 1 49 43 THR . 27193 1 50 44 ALA . 27193 1 51 45 ASN . 27193 1 52 46 SER . 27193 1 53 47 PHE . 27193 1 54 48 ARG . 27193 1 55 49 VAL . 27193 1 56 50 VAL . 27193 1 57 51 GLY . 27193 1 58 52 ARG . 27193 1 59 53 LYS . 27193 1 60 54 MET . 27193 1 61 55 GLN . 27193 1 62 56 PRO . 27193 1 63 57 ASP . 27193 1 64 58 GLN . 27193 1 65 59 GLN . 27193 1 66 60 VAL . 27193 1 67 61 VAL . 27193 1 68 62 ILE . 27193 1 69 63 ASN . 27193 1 70 64 CYS . 27193 1 71 65 ALA . 27193 1 72 66 ILE . 27193 1 73 67 VAL . 27193 1 74 68 ARG . 27193 1 75 69 GLY . 27193 1 76 70 VAL . 27193 1 77 71 LYS . 27193 1 78 72 TYR . 27193 1 79 73 ASN . 27193 1 80 74 GLN . 27193 1 81 75 ALA . 27193 1 82 76 THR . 27193 1 83 77 PRO . 27193 1 84 78 ASN . 27193 1 85 79 PHE . 27193 1 86 80 HIS . 27193 1 87 81 GLN . 27193 1 88 82 TRP . 27193 1 89 83 ARG . 27193 1 90 84 ASP . 27193 1 91 85 ALA . 27193 1 92 86 ARG . 27193 1 93 87 GLN . 27193 1 94 88 VAL . 27193 1 95 89 TRP . 27193 1 96 90 GLY . 27193 1 97 91 LEU . 27193 1 98 92 ASN . 27193 1 99 93 PHE . 27193 1 100 94 GLY . 27193 1 101 95 SER . 27193 1 102 96 LYS . 27193 1 103 97 GLU . 27193 1 104 98 ASP . 27193 1 105 99 ALA . 27193 1 106 100 ALA . 27193 1 107 101 GLN . 27193 1 108 102 PHE . 27193 1 109 103 ALA . 27193 1 110 104 ALA . 27193 1 111 105 GLY . 27193 1 112 106 MET . 27193 1 113 107 ALA . 27193 1 114 108 SER . 27193 1 115 109 ALA . 27193 1 116 110 LEU . 27193 1 117 111 GLU . 27193 1 118 112 ALA . 27193 1 119 113 LEU . 27193 1 120 114 GLU . 27193 1 121 115 GLY . 27193 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 . GLY 1 1 27193 1 . PRO 2 2 27193 1 . GLY 3 3 27193 1 . GLY 4 4 27193 1 . ARG 5 5 27193 1 . MET 6 6 27193 1 . SER 7 7 27193 1 . SER 8 8 27193 1 . GLU 9 9 27193 1 . THR 10 10 27193 1 . VAL 11 11 27193 1 . ILE 12 12 27193 1 . CYS 13 13 27193 1 . SER 14 14 27193 1 . SER 15 15 27193 1 . ARG 16 16 27193 1 . ALA 17 17 27193 1 . THR 18 18 27193 1 . VAL 19 19 27193 1 . MET 20 20 27193 1 . LEU 21 21 27193 1 . TYR 22 22 27193 1 . ASP 23 23 27193 1 . ASP 24 24 27193 1 . GLY 25 25 27193 1 . ASN 26 26 27193 1 . LYS 27 27 27193 1 . ARG 28 28 27193 1 . TRP 29 29 27193 1 . LEU 30 30 27193 1 . PRO 31 31 27193 1 . ALA 32 32 27193 1 . GLY 33 33 27193 1 . THR 34 34 27193 1 . GLY 35 35 27193 1 . PRO 36 36 27193 1 . GLN 37 37 27193 1 . ALA 38 38 27193 1 . PHE 39 39 27193 1 . SER 40 40 27193 1 . ARG 41 41 27193 1 . VAL 42 42 27193 1 . GLN 43 43 27193 1 . ILE 44 44 27193 1 . GLU 45 45 27193 1 . HIS 46 46 27193 1 . ASN 47 47 27193 1 . PRO 48 48 27193 1 . THR 49 49 27193 1 . ALA 50 50 27193 1 . ASN 51 51 27193 1 . SER 52 52 27193 1 . PHE 53 53 27193 1 . ARG 54 54 27193 1 . VAL 55 55 27193 1 . VAL 56 56 27193 1 . GLY 57 57 27193 1 . ARG 58 58 27193 1 . LYS 59 59 27193 1 . MET 60 60 27193 1 . GLN 61 61 27193 1 . PRO 62 62 27193 1 . ASP 63 63 27193 1 . GLN 64 64 27193 1 . GLN 65 65 27193 1 . VAL 66 66 27193 1 . VAL 67 67 27193 1 . ILE 68 68 27193 1 . ASN 69 69 27193 1 . CYS 70 70 27193 1 . ALA 71 71 27193 1 . ILE 72 72 27193 1 . VAL 73 73 27193 1 . ARG 74 74 27193 1 . GLY 75 75 27193 1 . VAL 76 76 27193 1 . LYS 77 77 27193 1 . TYR 78 78 27193 1 . ASN 79 79 27193 1 . GLN 80 80 27193 1 . ALA 81 81 27193 1 . THR 82 82 27193 1 . PRO 83 83 27193 1 . ASN 84 84 27193 1 . PHE 85 85 27193 1 . HIS 86 86 27193 1 . GLN 87 87 27193 1 . TRP 88 88 27193 1 . ARG 89 89 27193 1 . ASP 90 90 27193 1 . ALA 91 91 27193 1 . ARG 92 92 27193 1 . GLN 93 93 27193 1 . VAL 94 94 27193 1 . TRP 95 95 27193 1 . GLY 96 96 27193 1 . LEU 97 97 27193 1 . ASN 98 98 27193 1 . PHE 99 99 27193 1 . GLY 100 100 27193 1 . SER 101 101 27193 1 . LYS 102 102 27193 1 . GLU 103 103 27193 1 . ASP 104 104 27193 1 . ALA 105 105 27193 1 . ALA 106 106 27193 1 . GLN 107 107 27193 1 . PHE 108 108 27193 1 . ALA 109 109 27193 1 . ALA 110 110 27193 1 . GLY 111 111 27193 1 . MET 112 112 27193 1 . ALA 113 113 27193 1 . SER 114 114 27193 1 . ALA 115 115 27193 1 . LEU 116 116 27193 1 . GLU 117 117 27193 1 . ALA 118 118 27193 1 . LEU 119 119 27193 1 . GLU 120 120 27193 1 . GLY 121 121 27193 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 27193 _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 $Y39E_EVH1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 27193 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 27193 _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 $Y39E_EVH1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pMW172 . . 'His tag and 3CPRO recognition cleavage' 27193 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27193 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '93% H2O/7% 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 'Y39E EVH1' '[U-99% 15N]' . . 1 $Y39E_EVH1 . . 0.23 . . mM . . . . 27193 1 2 'potassium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 27193 1 3 'potassium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 27193 1 4 TCEP 'natural abundance' . . . . . . 1 . . mM . . . . 27193 1 5 'sodium azide' 'natural abundance' . . . . . . 5 . . mM . . . . 27193 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 27193 _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' 94.76 . mM 27193 1 pH 6.7 . pH 27193 1 pressure 1 . atm 27193 1 temperature 298 . K 27193 1 stop_ save_ ############################ # Computer software used # ############################ save_VNMRJ _Software.Sf_category software _Software.Sf_framecode VNMRJ _Software.Entry_ID 27193 _Software.ID 2 _Software.Type . _Software.Name VNMRJ _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Varian . . 27193 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 27193 2 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 27193 _Software.ID 3 _Software.Type . _Software.Name SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 27193 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 27193 3 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 27193 _Software.ID 1 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 27193 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 27193 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 27193 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _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 27193 _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 Varian INOVA . 600 . . . 27193 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 27193 _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 . . . . . . . . . . . . . . . . 27193 1 2 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27193 1 3 '3D 1H-15N TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27193 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 27193 _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 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 27193 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 27193 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 27193 _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' . . . 27193 1 2 '3D 1H-15N NOESY' . . . 27193 1 3 '3D 1H-15N TOCSY' . . . 27193 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 6 6 MET H H 1 8.543 0.000 . 1 . . . . . 0 M NH . 27193 1 2 . 1 1 6 6 MET N N 15 121.996 0.000 . 1 . . . . . 0 M N . 27193 1 3 . 1 1 8 8 SER H H 1 8.333 0.000 . 1 . . . . . 2 S NH . 27193 1 4 . 1 1 8 8 SER N N 15 117.485 0.000 . 1 . . . . . 2 S N . 27193 1 5 . 1 1 9 9 GLU H H 1 8.286 0.000 . 1 . . . . . 3 E H . 27193 1 6 . 1 1 9 9 GLU N N 15 121.278 0.000 . 1 . . . . . 3 E N . 27193 1 7 . 1 1 10 10 THR H H 1 8.720 0.000 . 1 . . . . . 4 T H . 27193 1 8 . 1 1 10 10 THR N N 15 116.532 0.000 . 1 . . . . . 4 T N . 27193 1 9 . 1 1 11 11 VAL H H 1 8.671 0.000 . 1 . . . . . 5 V H . 27193 1 10 . 1 1 11 11 VAL N N 15 126.225 0.000 . 1 . . . . . 5 V N . 27193 1 11 . 1 1 12 12 ILE H H 1 8.985 0.000 . 1 . . . . . 6 I H . 27193 1 12 . 1 1 12 12 ILE N N 15 126.527 0.000 . 1 . . . . . 6 I N . 27193 1 13 . 1 1 13 13 CYS H H 1 7.357 0.000 . 1 . . . . . 7 C H . 27193 1 14 . 1 1 13 13 CYS N N 15 113.165 0.000 . 1 . . . . . 7 C N . 27193 1 15 . 1 1 14 14 SER H H 1 8.635 0.000 . 1 . . . . . 8 S H . 27193 1 16 . 1 1 14 14 SER N N 15 117.195 0.000 . 1 . . . . . 8 S N . 27193 1 17 . 1 1 15 15 SER H H 1 9.339 0.000 . 1 . . . . . 9 S H . 27193 1 18 . 1 1 15 15 SER N N 15 120.531 0.000 . 1 . . . . . 9 S N . 27193 1 19 . 1 1 16 16 ARG H H 1 8.868 0.000 . 1 . . . . . 10 R H . 27193 1 20 . 1 1 16 16 ARG N N 15 124.482 0.000 . 1 . . . . . 10 R N . 27193 1 21 . 1 1 17 17 ALA H H 1 9.197 0.000 . 1 . . . . . 11 A H . 27193 1 22 . 1 1 17 17 ALA N N 15 126.109 0.000 . 1 . . . . . 11 A N . 27193 1 23 . 1 1 18 18 THR H H 1 8.912 0.000 . 1 . . . . . 12 T H . 27193 1 24 . 1 1 18 18 THR N N 15 119.077 0.000 . 1 . . . . . 12 T N . 27193 1 25 . 1 1 19 19 VAL H H 1 8.283 0.000 . 1 . . . . . 13 V H . 27193 1 26 . 1 1 19 19 VAL N N 15 128.133 0.000 . 1 . . . . . 13 V N . 27193 1 27 . 1 1 20 20 MET H H 1 9.945 0.000 . 1 . . . . . 14 M H . 27193 1 28 . 1 1 20 20 MET N N 15 130.040 0.000 . 1 . . . . . 14 M N . 27193 1 29 . 1 1 21 21 LEU H H 1 9.643 0.000 . 1 . . . . . 15 L H . 27193 1 30 . 1 1 21 21 LEU N N 15 121.590 0.000 . 1 . . . . . 15 L N . 27193 1 31 . 1 1 22 22 TYR H H 1 8.159 0.000 . 1 . . . . . 16 Y H . 27193 1 32 . 1 1 22 22 TYR N N 15 125.786 0.000 . 1 . . . . . 16 Y N . 27193 1 33 . 1 1 23 23 ASP H H 1 8.130 0.000 . 1 . . . . . 17 D H . 27193 1 34 . 1 1 23 23 ASP N N 15 128.679 0.000 . 1 . . . . . 17 D N . 27193 1 35 . 1 1 24 24 ASP H H 1 8.352 0.000 . 1 . . . . . 18 D H . 27193 1 36 . 1 1 24 24 ASP N N 15 124.108 0.000 . 1 . . . . . 18 D N . 27193 1 37 . 1 1 25 25 GLY H H 1 8.355 0.000 . 1 . . . . . 19 G H . 27193 1 38 . 1 1 25 25 GLY N N 15 106.987 0.000 . 1 . . . . . 19 G N . 27193 1 39 . 1 1 26 26 ASN H H 1 7.316 0.000 . 1 . . . . . 20 N H . 27193 1 40 . 1 1 26 26 ASN HD21 H 1 8.340 0.000 . 1 . . . . . 20 N HD21 . 27193 1 41 . 1 1 26 26 ASN HD22 H 1 6.862 0.000 . 1 . . . . . 20 N HD22 . 27193 1 42 . 1 1 26 26 ASN N N 15 116.052 0.000 . 1 . . . . . 20 N N . 27193 1 43 . 1 1 26 26 ASN ND2 N 15 117.017 0.005 . 1 . . . . . 20 N ND2 . 27193 1 44 . 1 1 27 27 LYS H H 1 7.689 0.000 . 1 . . . . . 21 K H . 27193 1 45 . 1 1 27 27 LYS N N 15 118.610 0.000 . 1 . . . . . 21 K N . 27193 1 46 . 1 1 28 28 ARG H H 1 6.996 0.000 . 1 . . . . . 22 R H . 27193 1 47 . 1 1 28 28 ARG N N 15 114.100 0.000 . 1 . . . . . 22 R N . 27193 1 48 . 1 1 29 29 TRP H H 1 8.742 0.000 . 1 . . . . . 23 W H . 27193 1 49 . 1 1 29 29 TRP HE1 H 1 10.109 0.000 . 1 . . . . . 23 W HE1 . 27193 1 50 . 1 1 29 29 TRP N N 15 121.898 0.000 . 1 . . . . . 23 W N . 27193 1 51 . 1 1 29 29 TRP NE1 N 15 130.066 0.000 . 1 . . . . . 23 W NE1 . 27193 1 52 . 1 1 30 30 LEU H H 1 9.084 0.000 . 1 . . . . . 24 L H . 27193 1 53 . 1 1 30 30 LEU N N 15 123.500 0.000 . 1 . . . . . 24 L N . 27193 1 54 . 1 1 32 32 ALA H H 1 8.425 0.000 . 1 . . . . . 26 A H . 27193 1 55 . 1 1 32 32 ALA N N 15 126.309 0.000 . 1 . . . . . 26 A N . 27193 1 56 . 1 1 33 33 GLY H H 1 8.920 0.000 . 1 . . . . . 27 G H . 27193 1 57 . 1 1 33 33 GLY N N 15 110.854 0.000 . 1 . . . . . 27 G N . 27193 1 58 . 1 1 34 34 THR H H 1 8.689 0.000 . 1 . . . . . 28 T H . 27193 1 59 . 1 1 34 34 THR N N 15 111.863 0.000 . 1 . . . . . 28 T N . 27193 1 60 . 1 1 35 35 GLY H H 1 8.538 0.000 . 1 . . . . . 29 G H . 27193 1 61 . 1 1 35 35 GLY N N 15 109.630 0.000 . 1 . . . . . 29 G N . 27193 1 62 . 1 1 37 37 GLN H H 1 8.494 0.000 . 1 . . . . . 31 Q H . 27193 1 63 . 1 1 37 37 GLN HE21 H 1 7.429 0.000 . 1 . . . . . 31 Q HE21 . 27193 1 64 . 1 1 37 37 GLN HE22 H 1 6.829 0.000 . 1 . . . . . 31 Q HE22 . 27193 1 65 . 1 1 37 37 GLN N N 15 122.598 0.000 . 1 . . . . . 31 Q N . 27193 1 66 . 1 1 37 37 GLN NE2 N 15 112.040 0.001 . 1 . . . . . 31 Q NE2 . 27193 1 67 . 1 1 38 38 ALA H H 1 8.917 0.000 . 1 . . . . . 32 A H . 27193 1 68 . 1 1 38 38 ALA N N 15 127.577 0.000 . 1 . . . . . 32 A N . 27193 1 69 . 1 1 39 39 PHE H H 1 8.559 0.000 . 1 . . . . . 33 F H . 27193 1 70 . 1 1 39 39 PHE N N 15 118.329 0.000 . 1 . . . . . 33 F N . 27193 1 71 . 1 1 40 40 SER H H 1 8.850 0.000 . 1 . . . . . 34 S H . 27193 1 72 . 1 1 40 40 SER N N 15 115.306 0.000 . 1 . . . . . 34 S N . 27193 1 73 . 1 1 41 41 ARG H H 1 8.574 0.000 . 1 . . . . . 35 R H . 27193 1 74 . 1 1 41 41 ARG N N 15 122.542 0.000 . 1 . . . . . 35 R N . 27193 1 75 . 1 1 42 42 VAL H H 1 9.459 0.000 . 1 . . . . . 36 V H . 27193 1 76 . 1 1 42 42 VAL N N 15 129.259 0.000 . 1 . . . . . 36 V N . 27193 1 77 . 1 1 43 43 GLN H H 1 9.327 0.000 . 1 . . . . . 37 Q H . 27193 1 78 . 1 1 43 43 GLN HE21 H 1 8.332 0.000 . 1 . . . . . 37 Q HE21 . 27193 1 79 . 1 1 43 43 GLN HE22 H 1 6.970 0.000 . 1 . . . . . 37 Q HE22 . 27193 1 80 . 1 1 43 43 GLN N N 15 123.344 0.000 . 1 . . . . . 37 Q N . 27193 1 81 . 1 1 43 43 GLN NE2 N 15 113.660 0.000 . 1 . . . . . 37 Q NE2 . 27193 1 82 . 1 1 44 44 ILE H H 1 7.646 0.000 . 1 . . . . . 38 I H . 27193 1 83 . 1 1 44 44 ILE N N 15 119.558 0.000 . 1 . . . . . 38 I N . 27193 1 84 . 1 1 45 45 GLU H H 1 9.413 0.000 . 1 . . . . . 39 E H . 27193 1 85 . 1 1 45 45 GLU N N 15 127.370 0.000 . 1 . . . . . 39 E N . 27193 1 86 . 1 1 46 46 HIS H H 1 9.479 0.000 . 1 . . . . . 40 H H . 27193 1 87 . 1 1 46 46 HIS N N 15 124.620 0.000 . 1 . . . . . 40 H N . 27193 1 88 . 1 1 47 47 ASN H H 1 8.205 0.000 . 1 . . . . . 41 N H . 27193 1 89 . 1 1 47 47 ASN N N 15 125.320 0.000 . 1 . . . . . 41 N N . 27193 1 90 . 1 1 49 49 THR H H 1 7.681 0.000 . 1 . . . . . 43 T H . 27193 1 91 . 1 1 49 49 THR N N 15 113.966 0.000 . 1 . . . . . 43 T N . 27193 1 92 . 1 1 50 50 ALA H H 1 7.052 0.000 . 1 . . . . . 44 A H . 27193 1 93 . 1 1 50 50 ALA N N 15 122.003 0.000 . 1 . . . . . 44 A N . 27193 1 94 . 1 1 51 51 ASN H H 1 7.935 0.000 . 1 . . . . . 45 N H . 27193 1 95 . 1 1 51 51 ASN N N 15 117.315 0.000 . 1 . . . . . 45 N N . 27193 1 96 . 1 1 52 52 SER H H 1 7.511 0.000 . 1 . . . . . 46 S H . 27193 1 97 . 1 1 52 52 SER N N 15 109.288 0.000 . 1 . . . . . 46 S N . 27193 1 98 . 1 1 53 53 PHE H H 1 9.414 0.000 . 1 . . . . . 47 F H . 27193 1 99 . 1 1 53 53 PHE N N 15 120.941 0.000 . 1 . . . . . 47 F N . 27193 1 100 . 1 1 54 54 ARG H H 1 8.947 0.000 . 1 . . . . . 48 R H . 27193 1 101 . 1 1 54 54 ARG N N 15 119.859 0.000 . 1 . . . . . 48 R N . 27193 1 102 . 1 1 55 55 VAL H H 1 9.081 0.000 . 1 . . . . . 49 V H . 27193 1 103 . 1 1 55 55 VAL N N 15 122.421 0.000 . 1 . . . . . 49 V N . 27193 1 104 . 1 1 56 56 VAL H H 1 8.862 0.000 . 1 . . . . . 50 V H . 27193 1 105 . 1 1 56 56 VAL N N 15 125.615 0.000 . 1 . . . . . 50 V N . 27193 1 106 . 1 1 57 57 GLY H H 1 9.028 0.000 . 1 . . . . . 51 G H . 27193 1 107 . 1 1 57 57 GLY N N 15 115.717 0.000 . 1 . . . . . 51 G N . 27193 1 108 . 1 1 58 58 ARG H H 1 8.141 0.000 . 1 . . . . . 52 R H . 27193 1 109 . 1 1 58 58 ARG N N 15 123.743 0.000 . 1 . . . . . 52 R N . 27193 1 110 . 1 1 59 59 LYS H H 1 9.218 0.000 . 1 . . . . . 53 K H . 27193 1 111 . 1 1 59 59 LYS N N 15 125.582 0.000 . 1 . . . . . 53 K N . 27193 1 112 . 1 1 60 60 MET H H 1 8.918 0.000 . 1 . . . . . 54 M H . 27193 1 113 . 1 1 60 60 MET N N 15 122.426 0.000 . 1 . . . . . 54 M N . 27193 1 114 . 1 1 61 61 GLN H H 1 8.338 0.000 . 1 . . . . . 55 Q NH . 27193 1 115 . 1 1 61 61 GLN N N 15 120.610 0.000 . 1 . . . . . 55 Q N . 27193 1 116 . 1 1 63 63 ASP H H 1 8.274 0.000 . 1 . . . . . 57 D H . 27193 1 117 . 1 1 63 63 ASP N N 15 113.231 0.000 . 1 . . . . . 57 D N . 27193 1 118 . 1 1 64 64 GLN H H 1 8.387 0.000 . 1 . . . . . 58 Q H . 27193 1 119 . 1 1 64 64 GLN HE21 H 1 7.446 0.000 . 1 . . . . . 58 Q HE21 . 27193 1 120 . 1 1 64 64 GLN HE22 H 1 6.795 0.000 . 1 . . . . . 58 Q HE22 . 27193 1 121 . 1 1 64 64 GLN N N 15 116.206 0.000 . 1 . . . . . 58 Q N . 27193 1 122 . 1 1 64 64 GLN NE2 N 15 112.567 0.000 . 1 . . . . . 58 Q NE2 . 27193 1 123 . 1 1 65 65 GLN H H 1 7.478 0.000 . 1 . . . . . 59 Q H . 27193 1 124 . 1 1 65 65 GLN HE21 H 1 7.783 0.000 . 1 . . . . . 59 Q HE21 . 27193 1 125 . 1 1 65 65 GLN HE22 H 1 7.085 0.000 . 1 . . . . . 59 Q HE22 . 27193 1 126 . 1 1 65 65 GLN N N 15 116.132 0.000 . 1 . . . . . 59 Q N . 27193 1 127 . 1 1 65 65 GLN NE2 N 15 111.785 0.001 . 1 . . . . . 59 Q NE2 . 27193 1 128 . 1 1 66 66 VAL H H 1 8.790 0.000 . 1 . . . . . 60 V H . 27193 1 129 . 1 1 66 66 VAL N N 15 127.379 0.000 . 1 . . . . . 60 V N . 27193 1 130 . 1 1 67 67 VAL H H 1 8.415 0.000 . 1 . . . . . 61 V H . 27193 1 131 . 1 1 67 67 VAL N N 15 120.978 0.000 . 1 . . . . . 61 V N . 27193 1 132 . 1 1 68 68 ILE H H 1 7.259 0.000 . 1 . . . . . 62 I H . 27193 1 133 . 1 1 68 68 ILE N N 15 116.941 0.000 . 1 . . . . . 62 I N . 27193 1 134 . 1 1 69 69 ASN H H 1 8.204 0.000 . 1 . . . . . 63 N H . 27193 1 135 . 1 1 69 69 ASN HD21 H 1 7.384 0.000 . 1 . . . . . 63 N HD21 . 27193 1 136 . 1 1 69 69 ASN HD22 H 1 6.796 0.000 . 1 . . . . . 63 N HD22 . 27193 1 137 . 1 1 69 69 ASN N N 15 125.303 0.000 . 1 . . . . . 63 N N . 27193 1 138 . 1 1 69 69 ASN ND2 N 15 109.518 0.003 . 1 . . . . . 63 N ND2 . 27193 1 139 . 1 1 70 70 CYS H H 1 8.960 0.000 . 1 . . . . . 64 C H . 27193 1 140 . 1 1 70 70 CYS N N 15 120.915 0.000 . 1 . . . . . 64 C N . 27193 1 141 . 1 1 71 71 ALA H H 1 8.966 0.000 . 1 . . . . . 65 A H . 27193 1 142 . 1 1 71 71 ALA N N 15 127.609 0.000 . 1 . . . . . 65 A N . 27193 1 143 . 1 1 72 72 ILE H H 1 8.356 0.000 . 1 . . . . . 66 I H . 27193 1 144 . 1 1 72 72 ILE N N 15 123.931 0.000 . 1 . . . . . 66 I N . 27193 1 145 . 1 1 73 73 VAL H H 1 6.852 0.000 . 1 . . . . . 67 V H . 27193 1 146 . 1 1 73 73 VAL N N 15 118.494 0.000 . 1 . . . . . 67 V N . 27193 1 147 . 1 1 74 74 ARG H H 1 8.489 0.000 . 1 . . . . . 68 R H . 27193 1 148 . 1 1 74 74 ARG N N 15 120.034 0.000 . 1 . . . . . 68 R N . 27193 1 149 . 1 1 75 75 GLY H H 1 9.037 0.000 . 1 . . . . . 69 G H . 27193 1 150 . 1 1 75 75 GLY N N 15 113.596 0.000 . 1 . . . . . 69 G N . 27193 1 151 . 1 1 76 76 VAL H H 1 7.535 0.000 . 1 . . . . . 70 V H . 27193 1 152 . 1 1 76 76 VAL N N 15 121.635 0.000 . 1 . . . . . 70 V N . 27193 1 153 . 1 1 77 77 LYS H H 1 8.526 0.000 . 1 . . . . . 71 K H . 27193 1 154 . 1 1 77 77 LYS N N 15 126.999 0.000 . 1 . . . . . 71 K N . 27193 1 155 . 1 1 78 78 TYR H H 1 8.771 0.000 . 1 . . . . . 72 Y H . 27193 1 156 . 1 1 78 78 TYR N N 15 128.339 0.000 . 1 . . . . . 72 Y N . 27193 1 157 . 1 1 79 79 ASN H H 1 9.146 0.000 . 1 . . . . . 73 N H . 27193 1 158 . 1 1 79 79 ASN HD21 H 1 7.254 0.000 . 1 . . . . . 73 N HD21 . 27193 1 159 . 1 1 79 79 ASN HD22 H 1 6.815 0.000 . 1 . . . . . 73 N HD22 . 27193 1 160 . 1 1 79 79 ASN N N 15 127.319 0.000 . 1 . . . . . 73 N N . 27193 1 161 . 1 1 79 79 ASN ND2 N 15 110.891 0.000 . 1 . . . . . 73 N ND2 . 27193 1 162 . 1 1 80 80 GLN H H 1 8.815 0.000 . 1 . . . . . 74 Q H . 27193 1 163 . 1 1 80 80 GLN N N 15 125.880 0.000 . 1 . . . . . 74 Q N . 27193 1 164 . 1 1 81 81 ALA H H 1 7.769 0.000 . 1 . . . . . 75 A H . 27193 1 165 . 1 1 81 81 ALA N N 15 129.949 0.000 . 1 . . . . . 75 A N . 27193 1 166 . 1 1 82 82 THR H H 1 8.822 0.000 . 1 . . . . . 76 T H . 27193 1 167 . 1 1 82 82 THR N N 15 109.973 0.000 . 1 . . . . . 76 T N . 27193 1 168 . 1 1 84 84 ASN H H 1 7.846 0.000 . 1 . . . . . 78 N H . 27193 1 169 . 1 1 84 84 ASN HD21 H 1 7.476 0.000 . 1 . . . . . 78 N HD21 . 27193 1 170 . 1 1 84 84 ASN HD22 H 1 6.680 0.000 . 1 . . . . . 78 N HD22 . 27193 1 171 . 1 1 84 84 ASN N N 15 109.629 0.000 . 1 . . . . . 78 N N . 27193 1 172 . 1 1 84 84 ASN ND2 N 15 111.481 0.001 . 1 . . . . . 78 N ND2 . 27193 1 173 . 1 1 85 85 PHE H H 1 7.919 0.000 . 1 . . . . . 79 F H . 27193 1 174 . 1 1 85 85 PHE N N 15 123.331 0.000 . 1 . . . . . 79 F N . 27193 1 175 . 1 1 86 86 HIS H H 1 8.090 0.000 . 1 . . . . . 80 H H . 27193 1 176 . 1 1 86 86 HIS N N 15 126.449 0.000 . 1 . . . . . 80 H N . 27193 1 177 . 1 1 87 87 GLN H H 1 8.860 0.000 . 1 . . . . . 81 Q H . 27193 1 178 . 1 1 87 87 GLN HE21 H 1 6.692 0.000 . 1 . . . . . 81 Q HE21 . 27193 1 179 . 1 1 87 87 GLN HE22 H 1 6.584 0.000 . 1 . . . . . 81 Q HE22 . 27193 1 180 . 1 1 87 87 GLN N N 15 115.544 0.000 . 1 . . . . . 81 Q N . 27193 1 181 . 1 1 87 87 GLN NE2 N 15 108.927 0.002 . 1 . . . . . 81 Q NE2 . 27193 1 182 . 1 1 88 88 TRP H H 1 9.051 0.000 . 1 . . . . . 82 W H . 27193 1 183 . 1 1 88 88 TRP HE1 H 1 9.843 0.000 . 1 . . . . . 82 W HE1 . 27193 1 184 . 1 1 88 88 TRP N N 15 119.528 0.000 . 1 . . . . . 82 W N . 27193 1 185 . 1 1 88 88 TRP NE1 N 15 127.789 0.000 . 1 . . . . . 82 W NE1 . 27193 1 186 . 1 1 89 89 ARG H H 1 8.490 0.000 . 1 . . . . . 83 R H . 27193 1 187 . 1 1 89 89 ARG N N 15 119.771 0.000 . 1 . . . . . 83 R N . 27193 1 188 . 1 1 90 90 ASP H H 1 8.995 0.000 . 1 . . . . . 84 D H . 27193 1 189 . 1 1 90 90 ASP N N 15 126.615 0.000 . 1 . . . . . 84 D N . 27193 1 190 . 1 1 91 91 ALA H H 1 8.599 0.000 . 1 . . . . . 85 A H . 27193 1 191 . 1 1 91 91 ALA N N 15 122.144 0.000 . 1 . . . . . 85 A N . 27193 1 192 . 1 1 92 92 ARG H H 1 8.599 0.000 . 1 . . . . . 86 R H . 27193 1 193 . 1 1 92 92 ARG N N 15 117.499 0.000 . 1 . . . . . 86 R N . 27193 1 194 . 1 1 93 93 GLN H H 1 8.586 0.000 . 1 . . . . . 87 Q H . 27193 1 195 . 1 1 93 93 GLN HE21 H 1 7.475 0.000 . 1 . . . . . 87 Q HE21 . 27193 1 196 . 1 1 93 93 GLN HE22 H 1 6.746 0.000 . 1 . . . . . 87 Q HE22 . 27193 1 197 . 1 1 93 93 GLN N N 15 119.881 0.000 . 1 . . . . . 87 Q N . 27193 1 198 . 1 1 93 93 GLN NE2 N 15 113.092 0.000 . 1 . . . . . 87 Q NE2 . 27193 1 199 . 1 1 94 94 VAL H H 1 8.260 0.000 . 1 . . . . . 88 V H . 27193 1 200 . 1 1 94 94 VAL N N 15 121.882 0.000 . 1 . . . . . 88 V N . 27193 1 201 . 1 1 95 95 TRP H H 1 8.400 0.000 . 1 . . . . . 89 W H . 27193 1 202 . 1 1 95 95 TRP HE1 H 1 10.082 0.000 . 1 . . . . . 89 W HE1 . 27193 1 203 . 1 1 95 95 TRP N N 15 127.706 0.000 . 1 . . . . . 89 W N . 27193 1 204 . 1 1 95 95 TRP NE1 N 15 127.658 0.000 . 1 . . . . . 89 W NE1 . 27193 1 205 . 1 1 96 96 GLY H H 1 8.909 0.000 . 1 . . . . . 90 G H . 27193 1 206 . 1 1 96 96 GLY N N 15 106.299 0.000 . 1 . . . . . 90 G N . 27193 1 207 . 1 1 97 97 LEU H H 1 8.497 0.000 . 1 . . . . . 91 L H . 27193 1 208 . 1 1 97 97 LEU N N 15 121.737 0.000 . 1 . . . . . 91 L N . 27193 1 209 . 1 1 98 98 ASN H H 1 8.081 0.000 . 1 . . . . . 92 N H . 27193 1 210 . 1 1 98 98 ASN HD21 H 1 7.097 0.000 . 1 . . . . . 92 N HD21 . 27193 1 211 . 1 1 98 98 ASN HD22 H 1 6.705 0.000 . 1 . . . . . 92 N HD22 . 27193 1 212 . 1 1 98 98 ASN N N 15 119.939 0.000 . 1 . . . . . 92 N N . 27193 1 213 . 1 1 98 98 ASN ND2 N 15 110.131 0.002 . 1 . . . . . 92 N ND2 . 27193 1 214 . 1 1 99 99 PHE H H 1 9.075 0.000 . 1 . . . . . 93 F H . 27193 1 215 . 1 1 99 99 PHE N N 15 124.491 0.000 . 1 . . . . . 93 F N . 27193 1 216 . 1 1 100 100 GLY H H 1 9.163 0.000 . 1 . . . . . 94 G H . 27193 1 217 . 1 1 100 100 GLY N N 15 107.402 0.000 . 1 . . . . . 94 G N . 27193 1 218 . 1 1 101 101 SER H H 1 7.646 0.000 . 1 . . . . . 95 S H . 27193 1 219 . 1 1 101 101 SER N N 15 110.323 0.000 . 1 . . . . . 95 S N . 27193 1 220 . 1 1 103 103 GLU H H 1 8.892 0.000 . 1 . . . . . 97 E H . 27193 1 221 . 1 1 103 103 GLU N N 15 122.241 0.000 . 1 . . . . . 97 E N . 27193 1 222 . 1 1 104 104 ASP H H 1 7.900 0.000 . 1 . . . . . 98 D H . 27193 1 223 . 1 1 104 104 ASP N N 15 120.921 0.000 . 1 . . . . . 98 D N . 27193 1 224 . 1 1 105 105 ALA H H 1 7.198 0.000 . 1 . . . . . 99 A H . 27193 1 225 . 1 1 105 105 ALA N N 15 122.521 0.000 . 1 . . . . . 99 A N . 27193 1 226 . 1 1 106 106 ALA H H 1 8.038 0.000 . 1 . . . . . 100 A H . 27193 1 227 . 1 1 106 106 ALA N N 15 119.768 0.000 . 1 . . . . . 100 A N . 27193 1 228 . 1 1 107 107 GLN H H 1 8.003 0.000 . 1 . . . . . 101 Q H . 27193 1 229 . 1 1 107 107 GLN N N 15 117.805 0.000 . 1 . . . . . 101 Q N . 27193 1 230 . 1 1 108 108 PHE H H 1 7.842 0.000 . 1 . . . . . 102 F H . 27193 1 231 . 1 1 108 108 PHE N N 15 123.394 0.000 . 1 . . . . . 102 F N . 27193 1 232 . 1 1 109 109 ALA H H 1 8.667 0.000 . 1 . . . . . 103 A H . 27193 1 233 . 1 1 109 109 ALA N N 15 120.279 0.000 . 1 . . . . . 103 A N . 27193 1 234 . 1 1 110 110 ALA H H 1 7.766 0.000 . 1 . . . . . 104 A H . 27193 1 235 . 1 1 110 110 ALA N N 15 120.367 0.000 . 1 . . . . . 104 A N . 27193 1 236 . 1 1 111 111 GLY H H 1 7.701 0.000 . 1 . . . . . 105 G H . 27193 1 237 . 1 1 111 111 GLY N N 15 109.030 0.000 . 1 . . . . . 105 G N . 27193 1 238 . 1 1 112 112 MET H H 1 8.174 0.000 . 1 . . . . . 106 M H . 27193 1 239 . 1 1 112 112 MET N N 15 122.471 0.000 . 1 . . . . . 106 M N . 27193 1 240 . 1 1 113 113 ALA H H 1 7.879 0.000 . 1 . . . . . 107 A H . 27193 1 241 . 1 1 113 113 ALA N N 15 120.137 0.000 . 1 . . . . . 107 A N . 27193 1 242 . 1 1 114 114 SER H H 1 7.684 0.000 . 1 . . . . . 108 S H . 27193 1 243 . 1 1 114 114 SER N N 15 114.390 0.000 . 1 . . . . . 108 S N . 27193 1 244 . 1 1 115 115 ALA H H 1 7.730 0.000 . 1 . . . . . 109 A H . 27193 1 245 . 1 1 115 115 ALA N N 15 126.458 0.000 . 1 . . . . . 109 A N . 27193 1 246 . 1 1 116 116 LEU H H 1 8.041 0.000 . 1 . . . . . 110 L H . 27193 1 247 . 1 1 116 116 LEU N N 15 115.428 0.000 . 1 . . . . . 110 L N . 27193 1 248 . 1 1 117 117 GLU H H 1 7.870 0.000 . 1 . . . . . 111 E H . 27193 1 249 . 1 1 117 117 GLU N N 15 118.947 0.000 . 1 . . . . . 111 E N . 27193 1 250 . 1 1 118 118 ALA H H 1 7.533 0.000 . 1 . . . . . 112 A H . 27193 1 251 . 1 1 118 118 ALA N N 15 122.406 0.000 . 1 . . . . . 112 A N . 27193 1 252 . 1 1 119 119 LEU H H 1 7.730 0.000 . 1 . . . . . 113 L H . 27193 1 253 . 1 1 119 119 LEU N N 15 117.538 0.000 . 1 . . . . . 113 L N . 27193 1 254 . 1 1 120 120 GLU H H 1 7.634 0.000 . 1 . . . . . 114 E H . 27193 1 255 . 1 1 120 120 GLU N N 15 118.756 0.000 . 1 . . . . . 114 E N . 27193 1 256 . 1 1 121 121 GLY H H 1 7.612 0.000 . 1 . . . . . 115 G H . 27193 1 257 . 1 1 121 121 GLY N N 15 113.448 0.000 . 1 . . . . . 115 G N . 27193 1 stop_ save_