data_27653 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27653 _Entry.Title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments for the N-terminal Domain of ING5 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-10-17 _Entry.Accession_date 2018-10-17 _Entry.Last_release_date 2018-10-17 _Entry.Original_release_date 2018-10-17 _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 . _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 'Francisco J' Blanco . . . . 27653 2 Alain 'Ibanez de Opakua' . . . . 27653 3 Georgina Ormaza . . . . 27653 4 'Jhon Alexander' Rodriguez . . . . 27653 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27653 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 209 27653 '15N chemical shifts' 94 27653 '1H chemical shifts' 137 27653 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2019-06-18 . original BMRB . 27653 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27653 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1016/j.jmb.2019.04.018 _Citation.PubMed_ID 31026448 _Citation.Full_citation . _Citation.Title ; The Tumor Suppressor ING5 Is a Dimeric, Bivalent Recognition Molecule of the Histone H3K4me3 Mark. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full 'Journal of molecular biology' _Citation.Journal_volume 431 _Citation.Journal_issue 12 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1089-8638 _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 2298 _Citation.Page_last 2319 _Citation.Year 2019 _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 Georgina Ormaza G. . . . 27653 1 2 Jhon Rodriguez J. A. . . 27653 1 3 Alain 'Ibanez de Opakua' A. . . . 27653 1 4 Nekane Merino N. . . . 27653 1 5 Maider Villate M. . . . 27653 1 6 Irantzu Gorrono I. . . . 27653 1 7 Miriam Rabano M. . . . 27653 1 8 Ignacio Palmero I. . . . 27653 1 9 Marta Vilaseca M. . . . 27653 1 10 Robert Kypta R. . . . 27653 1 11 Maria Vivanco . . . . 27653 1 12 Adriana Rojas A. L. . . 27653 1 13 Francisco Blanco F. J. . . 27653 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27653 _Assembly.ID 1 _Assembly.Name 'ING5 Nterminal' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _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 'ING5 Nterminal, subunit 1' 1 $ING5_Nterminal A . yes native no no . . . 27653 1 2 'ING5 Nterminal, subunit 2' 1 $ING5_Nterminal A . yes native no no . . . 27653 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_ING5_Nterminal _Entity.Sf_category entity _Entity.Sf_framecode ING5_Nterminal _Entity.Entry_ID 27653 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name ING5_Nterminal _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 ; GAMATAMYLEHYLDSIENLP CELQRNFQLMRELDQRTEDK KAEIDILAAEYISTVKTLSP DQRVERLQKIQNAYSKCKEY SDDKVQLAMQTYEMVDKHIR RLDADLA ; _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 107 _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 -1 GLY . 27653 1 2 0 ALA . 27653 1 3 1 MET . 27653 1 4 2 ALA . 27653 1 5 3 THR . 27653 1 6 4 ALA . 27653 1 7 5 MET . 27653 1 8 6 TYR . 27653 1 9 7 LEU . 27653 1 10 8 GLU . 27653 1 11 9 HIS . 27653 1 12 10 TYR . 27653 1 13 11 LEU . 27653 1 14 12 ASP . 27653 1 15 13 SER . 27653 1 16 14 ILE . 27653 1 17 15 GLU . 27653 1 18 16 ASN . 27653 1 19 17 LEU . 27653 1 20 18 PRO . 27653 1 21 19 CYS . 27653 1 22 20 GLU . 27653 1 23 21 LEU . 27653 1 24 22 GLN . 27653 1 25 23 ARG . 27653 1 26 24 ASN . 27653 1 27 25 PHE . 27653 1 28 26 GLN . 27653 1 29 27 LEU . 27653 1 30 28 MET . 27653 1 31 29 ARG . 27653 1 32 30 GLU . 27653 1 33 31 LEU . 27653 1 34 32 ASP . 27653 1 35 33 GLN . 27653 1 36 34 ARG . 27653 1 37 35 THR . 27653 1 38 36 GLU . 27653 1 39 37 ASP . 27653 1 40 38 LYS . 27653 1 41 39 LYS . 27653 1 42 40 ALA . 27653 1 43 41 GLU . 27653 1 44 42 ILE . 27653 1 45 43 ASP . 27653 1 46 44 ILE . 27653 1 47 45 LEU . 27653 1 48 46 ALA . 27653 1 49 47 ALA . 27653 1 50 48 GLU . 27653 1 51 49 TYR . 27653 1 52 50 ILE . 27653 1 53 51 SER . 27653 1 54 52 THR . 27653 1 55 53 VAL . 27653 1 56 54 LYS . 27653 1 57 55 THR . 27653 1 58 56 LEU . 27653 1 59 57 SER . 27653 1 60 58 PRO . 27653 1 61 59 ASP . 27653 1 62 60 GLN . 27653 1 63 61 ARG . 27653 1 64 62 VAL . 27653 1 65 63 GLU . 27653 1 66 64 ARG . 27653 1 67 65 LEU . 27653 1 68 66 GLN . 27653 1 69 67 LYS . 27653 1 70 68 ILE . 27653 1 71 69 GLN . 27653 1 72 70 ASN . 27653 1 73 71 ALA . 27653 1 74 72 TYR . 27653 1 75 73 SER . 27653 1 76 74 LYS . 27653 1 77 75 CYS . 27653 1 78 76 LYS . 27653 1 79 77 GLU . 27653 1 80 78 TYR . 27653 1 81 79 SER . 27653 1 82 80 ASP . 27653 1 83 81 ASP . 27653 1 84 82 LYS . 27653 1 85 83 VAL . 27653 1 86 84 GLN . 27653 1 87 85 LEU . 27653 1 88 86 ALA . 27653 1 89 87 MET . 27653 1 90 88 GLN . 27653 1 91 89 THR . 27653 1 92 90 TYR . 27653 1 93 91 GLU . 27653 1 94 92 MET . 27653 1 95 93 VAL . 27653 1 96 94 ASP . 27653 1 97 95 LYS . 27653 1 98 96 HIS . 27653 1 99 97 ILE . 27653 1 100 98 ARG . 27653 1 101 99 ARG . 27653 1 102 100 LEU . 27653 1 103 101 ASP . 27653 1 104 102 ALA . 27653 1 105 103 ASP . 27653 1 106 104 LEU . 27653 1 107 105 ALA . 27653 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 27653 1 . ALA 2 2 27653 1 . MET 3 3 27653 1 . ALA 4 4 27653 1 . THR 5 5 27653 1 . ALA 6 6 27653 1 . MET 7 7 27653 1 . TYR 8 8 27653 1 . LEU 9 9 27653 1 . GLU 10 10 27653 1 . HIS 11 11 27653 1 . TYR 12 12 27653 1 . LEU 13 13 27653 1 . ASP 14 14 27653 1 . SER 15 15 27653 1 . ILE 16 16 27653 1 . GLU 17 17 27653 1 . ASN 18 18 27653 1 . LEU 19 19 27653 1 . PRO 20 20 27653 1 . CYS 21 21 27653 1 . GLU 22 22 27653 1 . LEU 23 23 27653 1 . GLN 24 24 27653 1 . ARG 25 25 27653 1 . ASN 26 26 27653 1 . PHE 27 27 27653 1 . GLN 28 28 27653 1 . LEU 29 29 27653 1 . MET 30 30 27653 1 . ARG 31 31 27653 1 . GLU 32 32 27653 1 . LEU 33 33 27653 1 . ASP 34 34 27653 1 . GLN 35 35 27653 1 . ARG 36 36 27653 1 . THR 37 37 27653 1 . GLU 38 38 27653 1 . ASP 39 39 27653 1 . LYS 40 40 27653 1 . LYS 41 41 27653 1 . ALA 42 42 27653 1 . GLU 43 43 27653 1 . ILE 44 44 27653 1 . ASP 45 45 27653 1 . ILE 46 46 27653 1 . LEU 47 47 27653 1 . ALA 48 48 27653 1 . ALA 49 49 27653 1 . GLU 50 50 27653 1 . TYR 51 51 27653 1 . ILE 52 52 27653 1 . SER 53 53 27653 1 . THR 54 54 27653 1 . VAL 55 55 27653 1 . LYS 56 56 27653 1 . THR 57 57 27653 1 . LEU 58 58 27653 1 . SER 59 59 27653 1 . PRO 60 60 27653 1 . ASP 61 61 27653 1 . GLN 62 62 27653 1 . ARG 63 63 27653 1 . VAL 64 64 27653 1 . GLU 65 65 27653 1 . ARG 66 66 27653 1 . LEU 67 67 27653 1 . GLN 68 68 27653 1 . LYS 69 69 27653 1 . ILE 70 70 27653 1 . GLN 71 71 27653 1 . ASN 72 72 27653 1 . ALA 73 73 27653 1 . TYR 74 74 27653 1 . SER 75 75 27653 1 . LYS 76 76 27653 1 . CYS 77 77 27653 1 . LYS 78 78 27653 1 . GLU 79 79 27653 1 . TYR 80 80 27653 1 . SER 81 81 27653 1 . ASP 82 82 27653 1 . ASP 83 83 27653 1 . LYS 84 84 27653 1 . VAL 85 85 27653 1 . GLN 86 86 27653 1 . LEU 87 87 27653 1 . ALA 88 88 27653 1 . MET 89 89 27653 1 . GLN 90 90 27653 1 . THR 91 91 27653 1 . TYR 92 92 27653 1 . GLU 93 93 27653 1 . MET 94 94 27653 1 . VAL 95 95 27653 1 . ASP 96 96 27653 1 . LYS 97 97 27653 1 . HIS 98 98 27653 1 . ILE 99 99 27653 1 . ARG 100 100 27653 1 . ARG 101 101 27653 1 . LEU 102 102 27653 1 . ASP 103 103 27653 1 . ALA 104 104 27653 1 . ASP 105 105 27653 1 . LEU 106 106 27653 1 . ALA 107 107 27653 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 27653 _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 $ING5_Nterminal . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 27653 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 27653 _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 $ING5_Nterminal . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pet11d . . . 27653 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27653 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'ING5 Nterminal' '[U-99% 13C; U-99% 15N]' . . 1 $ING5_Nterminal . . 364 . . mM . . . . 27653 1 2 MOPS 'natural abundance' . . . . . . 50 . . mM . . . . 27653 1 3 DTT 'natural abundance' . . . . . . 1 . . mM . . . . 27653 1 4 'sodium azide' 'natural abundance' . . . . . . 0.01 . . '% w/v' . . . . 27653 1 5 DSS 'natural abundance' . . . . . . 25 . . uM . . . . 27653 1 6 D2O '[U-100% 2H]' . . . . . . 5 . . '% v/v' . . . . 27653 1 7 'Protease inhibitors' 'natural abundance' . . . . . . 1 . . tablet/100mL . . . . 27653 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 27653 _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 pH 7.25 . pH 27653 1 pressure 1 . atm 27653 1 temperature 298 . K 27653 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 27653 _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' . . 27653 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 27653 1 processing 27653 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 27653 _Software.ID 2 _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 . . 27653 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 27653 2 'data analysis' 27653 2 'peak picking' 27653 2 stop_ save_ save_MARS _Software.Sf_category software _Software.Sf_framecode MARS _Software.Entry_ID 27653 _Software.ID 3 _Software.Type . _Software.Name MARS _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Zweckstetter . . 27653 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 27653 3 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 27653 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 27653 _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 . 800 . . . 27653 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 27653 _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 . . . . . . . . . . . . . . . . 27653 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27653 1 3 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27653 1 4 '3D HN(CA)CO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27653 1 5 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27653 1 6 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27653 1 7 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27653 1 8 '3D HN(CO)CACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27653 1 9 '3D HN(CA)HA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27653 1 10 '3D HN(COCA)HA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27653 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 27653 _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 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 27653 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . 27653 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 27653 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 27653 _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' . . . 27653 1 2 '2D 1H-13C HSQC' . . . 27653 1 3 '3D HNCO' . . . 27653 1 4 '3D HN(CA)CO' . . . 27653 1 5 '3D HNCA' . . . 27653 1 6 '3D HN(CO)CA' . . . 27653 1 7 '3D HNCACB' . . . 27653 1 8 '3D HN(CO)CACB' . . . 27653 1 9 '3D HN(CA)HA' . . . 27653 1 10 '3D HN(COCA)HA' . . . 27653 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $TOPSPIN . . 27653 1 2 $SPARKY . . 27653 1 3 $MARS . . 27653 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 2 2 ALA HA H 1 4.266 0.01 . 1 . . . . . 0 ALA HA . 27653 1 2 . 1 1 2 2 ALA C C 13 177.87 0.05 . 1 . . . . . 0 ALA C . 27653 1 3 . 1 1 2 2 ALA CA C 13 52.746 0.1 . 1 . . . . . 0 ALA CA . 27653 1 4 . 1 1 3 3 MET H H 1 8.507 0.01 . 1 . . . . . 1 MET H . 27653 1 5 . 1 1 3 3 MET HA H 1 4.367 0.01 . 1 . . . . . 1 MET HA . 27653 1 6 . 1 1 3 3 MET C C 13 176.227 0.05 . 1 . . . . . 1 MET C . 27653 1 7 . 1 1 3 3 MET CA C 13 55.593 0.1 . 1 . . . . . 1 MET CA . 27653 1 8 . 1 1 3 3 MET CB C 13 33.014 0.1 . 1 . . . . . 1 MET CB . 27653 1 9 . 1 1 3 3 MET N N 15 119.722 0.05 . 1 . . . . . 1 MET N . 27653 1 10 . 1 1 4 4 ALA H H 1 8.406 0.01 . 1 . . . . . 2 ALA H . 27653 1 11 . 1 1 4 4 ALA HA H 1 4.264 0.01 . 1 . . . . . 2 ALA HA . 27653 1 12 . 1 1 4 4 ALA C C 13 177.989 0.05 . 1 . . . . . 2 ALA C . 27653 1 13 . 1 1 4 4 ALA CA C 13 52.966 0.1 . 1 . . . . . 2 ALA CA . 27653 1 14 . 1 1 4 4 ALA CB C 13 19.366 0.1 . 1 . . . . . 2 ALA CB . 27653 1 15 . 1 1 4 4 ALA N N 15 125.385 0.05 . 1 . . . . . 2 ALA N . 27653 1 16 . 1 1 5 5 THR H H 1 8.028 0.01 . 1 . . . . . 3 THR H . 27653 1 17 . 1 1 5 5 THR HA H 1 4.164 0.01 . 1 . . . . . 3 THR HA . 27653 1 18 . 1 1 5 5 THR C C 13 174.464 0.05 . 1 . . . . . 3 THR C . 27653 1 19 . 1 1 5 5 THR CA C 13 62.217 0.1 . 1 . . . . . 3 THR CA . 27653 1 20 . 1 1 5 5 THR CB C 13 69.668 0.1 . 1 . . . . . 3 THR CB . 27653 1 21 . 1 1 5 5 THR N N 15 112.689 0.05 . 1 . . . . . 3 THR N . 27653 1 22 . 1 1 6 6 ALA H H 1 8.211 0.01 . 1 . . . . . 4 ALA H . 27653 1 23 . 1 1 6 6 ALA HA H 1 4.189 0.01 . 1 . . . . . 4 ALA HA . 27653 1 24 . 1 1 6 6 ALA C C 13 177.529 0.05 . 1 . . . . . 4 ALA C . 27653 1 25 . 1 1 6 6 ALA CA C 13 52.871 0.1 . 1 . . . . . 4 ALA CA . 27653 1 26 . 1 1 6 6 ALA CB C 13 19.101 0.1 . 1 . . . . . 4 ALA CB . 27653 1 27 . 1 1 6 6 ALA N N 15 125.382 0.05 . 1 . . . . . 4 ALA N . 27653 1 28 . 1 1 7 7 MET H H 1 8.27 0.01 . 1 . . . . . 5 MET H . 27653 1 29 . 1 1 7 7 MET C C 13 177.802 0.05 . 1 . . . . . 5 MET C . 27653 1 30 . 1 1 7 7 MET CA C 13 55.989 0.1 . 1 . . . . . 5 MET CA . 27653 1 31 . 1 1 7 7 MET N N 15 118.826 0.05 . 1 . . . . . 5 MET N . 27653 1 32 . 1 1 8 8 TYR H H 1 7.914 0.01 . 9 . . . . . 6 TYR H . 27653 1 33 . 1 1 8 8 TYR CA C 13 57.972 0.1 . 9 . . . . . 6 TYR CA . 27653 1 34 . 1 1 8 8 TYR N N 15 117.725 0.05 . 9 . . . . . 6 TYR N . 27653 1 35 . 1 1 12 12 TYR C C 13 177.411 0.05 . 1 . . . . . 10 TYR C . 27653 1 36 . 1 1 13 13 LEU H H 1 8.001 0.01 . 1 . . . . . 11 LEU H . 27653 1 37 . 1 1 13 13 LEU C C 13 177.86 0.05 . 1 . . . . . 11 LEU C . 27653 1 38 . 1 1 13 13 LEU CA C 13 56.937 0.1 . 1 . . . . . 11 LEU CA . 27653 1 39 . 1 1 13 13 LEU N N 15 119.75 0.05 . 1 . . . . . 11 LEU N . 27653 1 40 . 1 1 14 14 ASP H H 1 7.858 0.01 . 1 . . . . . 12 ASP H . 27653 1 41 . 1 1 14 14 ASP CA C 13 55.879 0.1 . 1 . . . . . 12 ASP CA . 27653 1 42 . 1 1 14 14 ASP N N 15 117.756 0.05 . 1 . . . . . 12 ASP N . 27653 1 43 . 1 1 18 18 ASN C C 13 174.793 0.05 . 9 . . . . . 16 ASN C . 27653 1 44 . 1 1 18 18 ASN CA C 13 53.252 0.1 . 9 . . . . . 16 ASN CA . 27653 1 45 . 1 1 19 19 LEU H H 1 7.954 0.01 . 9 . . . . . 17 LEU H . 27653 1 46 . 1 1 19 19 LEU CA C 13 53.216 0.1 . 9 . . . . . 17 LEU CA . 27653 1 47 . 1 1 19 19 LEU N N 15 121.754 0.05 . 9 . . . . . 17 LEU N . 27653 1 48 . 1 1 21 21 CYS C C 13 176.787 0.05 . 1 . . . . . 19 CYS C . 27653 1 49 . 1 1 22 22 GLU H H 1 9.645 0.01 . 1 . . . . . 20 GLU H . 27653 1 50 . 1 1 22 22 GLU C C 13 178.323 0.05 . 1 . . . . . 20 GLU C . 27653 1 51 . 1 1 22 22 GLU CA C 13 59.843 0.1 . 1 . . . . . 20 GLU CA . 27653 1 52 . 1 1 22 22 GLU N N 15 120.197 0.05 . 1 . . . . . 20 GLU N . 27653 1 53 . 1 1 23 23 LEU H H 1 7.094 0.01 . 1 . . . . . 21 LEU H . 27653 1 54 . 1 1 23 23 LEU C C 13 177.965 0.05 . 1 . . . . . 21 LEU C . 27653 1 55 . 1 1 23 23 LEU CA C 13 57.36 0.1 . 1 . . . . . 21 LEU CA . 27653 1 56 . 1 1 23 23 LEU N N 15 118.221 0.05 . 1 . . . . . 21 LEU N . 27653 1 57 . 1 1 24 24 GLN H H 1 7.91 0.01 . 1 . . . . . 22 GLN H . 27653 1 58 . 1 1 24 24 GLN C C 13 178.866 0.05 . 1 . . . . . 22 GLN C . 27653 1 59 . 1 1 24 24 GLN CA C 13 60.049 0.1 . 1 . . . . . 22 GLN CA . 27653 1 60 . 1 1 24 24 GLN N N 15 118.465 0.05 . 1 . . . . . 22 GLN N . 27653 1 61 . 1 1 25 25 ARG H H 1 8.148 0.01 . 1 . . . . . 23 ARG H . 27653 1 62 . 1 1 25 25 ARG HA H 1 4.025 0.01 . 1 . . . . . 23 ARG HA . 27653 1 63 . 1 1 25 25 ARG C C 13 178.34 0.05 . 1 . . . . . 23 ARG C . 27653 1 64 . 1 1 25 25 ARG CA C 13 58.895 0.1 . 1 . . . . . 23 ARG CA . 27653 1 65 . 1 1 25 25 ARG N N 15 118.421 0.05 . 1 . . . . . 23 ARG N . 27653 1 66 . 1 1 26 26 ASN H H 1 7.572 0.01 . 1 . . . . . 24 ASN H . 27653 1 67 . 1 1 26 26 ASN HA H 1 4.241 0.01 . 1 . . . . . 24 ASN HA . 27653 1 68 . 1 1 26 26 ASN CA C 13 56.255 0.1 . 1 . . . . . 24 ASN CA . 27653 1 69 . 1 1 26 26 ASN N N 15 120.293 0.05 . 1 . . . . . 24 ASN N . 27653 1 70 . 1 1 27 27 PHE H H 1 8.185 0.01 . 1 . . . . . 25 PHE H . 27653 1 71 . 1 1 27 27 PHE C C 13 178.845 0.05 . 1 . . . . . 25 PHE C . 27653 1 72 . 1 1 27 27 PHE CA C 13 59.039 0.1 . 1 . . . . . 25 PHE CA . 27653 1 73 . 1 1 27 27 PHE N N 15 118.6 0.05 . 1 . . . . . 25 PHE N . 27653 1 74 . 1 1 28 28 GLN H H 1 8.016 0.01 . 1 . . . . . 26 GLN H . 27653 1 75 . 1 1 28 28 GLN C C 13 178.788 0.05 . 1 . . . . . 26 GLN C . 27653 1 76 . 1 1 28 28 GLN CA C 13 59.105 0.1 . 1 . . . . . 26 GLN CA . 27653 1 77 . 1 1 28 28 GLN N N 15 120.151 0.05 . 1 . . . . . 26 GLN N . 27653 1 78 . 1 1 29 29 LEU H H 1 8.464 0.01 . 1 . . . . . 27 LEU H . 27653 1 79 . 1 1 29 29 LEU C C 13 180.021 0.05 . 1 . . . . . 27 LEU C . 27653 1 80 . 1 1 29 29 LEU CA C 13 57.768 0.1 . 1 . . . . . 27 LEU CA . 27653 1 81 . 1 1 29 29 LEU N N 15 121.17 0.05 . 1 . . . . . 27 LEU N . 27653 1 82 . 1 1 30 30 MET H H 1 8.412 0.01 . 1 . . . . . 28 MET H . 27653 1 83 . 1 1 30 30 MET C C 13 177.413 0.05 . 1 . . . . . 28 MET C . 27653 1 84 . 1 1 30 30 MET CA C 13 60.998 0.1 . 1 . . . . . 28 MET CA . 27653 1 85 . 1 1 30 30 MET N N 15 119.197 0.05 . 1 . . . . . 28 MET N . 27653 1 86 . 1 1 31 31 ARG H H 1 7.586 0.01 . 1 . . . . . 29 ARG H . 27653 1 87 . 1 1 31 31 ARG C C 13 179.777 0.05 . 1 . . . . . 29 ARG C . 27653 1 88 . 1 1 31 31 ARG CA C 13 59.547 0.1 . 1 . . . . . 29 ARG CA . 27653 1 89 . 1 1 31 31 ARG N N 15 118.477 0.05 . 1 . . . . . 29 ARG N . 27653 1 90 . 1 1 32 32 GLU H H 1 8.185 0.01 . 1 . . . . . 30 GLU H . 27653 1 91 . 1 1 32 32 GLU HA H 1 3.984 0.01 . 1 . . . . . 30 GLU HA . 27653 1 92 . 1 1 32 32 GLU C C 13 179.364 0.05 . 1 . . . . . 30 GLU C . 27653 1 93 . 1 1 32 32 GLU CA C 13 59.545 0.1 . 1 . . . . . 30 GLU CA . 27653 1 94 . 1 1 32 32 GLU N N 15 121.318 0.05 . 1 . . . . . 30 GLU N . 27653 1 95 . 1 1 33 33 LEU H H 1 8.376 0.01 . 1 . . . . . 31 LEU H . 27653 1 96 . 1 1 33 33 LEU C C 13 180.42 0.05 . 1 . . . . . 31 LEU C . 27653 1 97 . 1 1 33 33 LEU CA C 13 58.325 0.1 . 1 . . . . . 31 LEU CA . 27653 1 98 . 1 1 33 33 LEU N N 15 121.087 0.05 . 1 . . . . . 31 LEU N . 27653 1 99 . 1 1 34 34 ASP H H 1 8.262 0.01 . 1 . . . . . 32 ASP H . 27653 1 100 . 1 1 34 34 ASP HA H 1 4.388 0.01 . 1 . . . . . 32 ASP HA . 27653 1 101 . 1 1 34 34 ASP C C 13 178.589 0.05 . 1 . . . . . 32 ASP C . 27653 1 102 . 1 1 34 34 ASP CA C 13 57.973 0.1 . 1 . . . . . 32 ASP CA . 27653 1 103 . 1 1 34 34 ASP N N 15 122.728 0.05 . 1 . . . . . 32 ASP N . 27653 1 104 . 1 1 35 35 GLN H H 1 8.007 0.01 . 1 . . . . . 33 GLN H . 27653 1 105 . 1 1 35 35 GLN HA H 1 3.918 0.01 . 1 . . . . . 33 GLN HA . 27653 1 106 . 1 1 35 35 GLN C C 13 178.133 0.05 . 1 . . . . . 33 GLN C . 27653 1 107 . 1 1 35 35 GLN CA C 13 58.89 0.1 . 1 . . . . . 33 GLN CA . 27653 1 108 . 1 1 35 35 GLN N N 15 121.535 0.05 . 1 . . . . . 33 GLN N . 27653 1 109 . 1 1 36 36 ARG H H 1 8.39 0.01 . 1 . . . . . 34 ARG H . 27653 1 110 . 1 1 36 36 ARG HA H 1 3.972 0.01 . 1 . . . . . 34 ARG HA . 27653 1 111 . 1 1 36 36 ARG C C 13 180.058 0.05 . 1 . . . . . 34 ARG C . 27653 1 112 . 1 1 36 36 ARG CA C 13 59.471 0.1 . 1 . . . . . 34 ARG CA . 27653 1 113 . 1 1 36 36 ARG N N 15 118.866 0.05 . 1 . . . . . 34 ARG N . 27653 1 114 . 1 1 37 37 THR H H 1 8.194 0.01 . 1 . . . . . 35 THR H . 27653 1 115 . 1 1 37 37 THR C C 13 175.863 0.05 . 1 . . . . . 35 THR C . 27653 1 116 . 1 1 37 37 THR CA C 13 67.933 0.1 . 1 . . . . . 35 THR CA . 27653 1 117 . 1 1 37 37 THR N N 15 117.191 0.05 . 1 . . . . . 35 THR N . 27653 1 118 . 1 1 38 38 GLU H H 1 8.227 0.01 . 1 . . . . . 36 GLU H . 27653 1 119 . 1 1 38 38 GLU HA H 1 3.938 0.01 . 1 . . . . . 36 GLU HA . 27653 1 120 . 1 1 38 38 GLU C C 13 179.949 0.05 . 1 . . . . . 36 GLU C . 27653 1 121 . 1 1 38 38 GLU CA C 13 59.625 0.1 . 1 . . . . . 36 GLU CA . 27653 1 122 . 1 1 38 38 GLU N N 15 122.615 0.05 . 1 . . . . . 36 GLU N . 27653 1 123 . 1 1 39 39 ASP H H 1 8.649 0.01 . 1 . . . . . 37 ASP H . 27653 1 124 . 1 1 39 39 ASP HA H 1 4.408 0.01 . 1 . . . . . 37 ASP HA . 27653 1 125 . 1 1 39 39 ASP C C 13 179.269 0.05 . 1 . . . . . 37 ASP C . 27653 1 126 . 1 1 39 39 ASP CA C 13 57.382 0.1 . 1 . . . . . 37 ASP CA . 27653 1 127 . 1 1 39 39 ASP CB C 13 40.092 0.1 . 1 . . . . . 37 ASP CB . 27653 1 128 . 1 1 39 39 ASP N N 15 120.809 0.05 . 1 . . . . . 37 ASP N . 27653 1 129 . 1 1 40 40 LYS H H 1 8.079 0.01 . 1 . . . . . 38 LYS H . 27653 1 130 . 1 1 40 40 LYS C C 13 178.248 0.05 . 1 . . . . . 38 LYS C . 27653 1 131 . 1 1 40 40 LYS CA C 13 56.569 0.1 . 1 . . . . . 38 LYS CA . 27653 1 132 . 1 1 40 40 LYS N N 15 121.852 0.05 . 1 . . . . . 38 LYS N . 27653 1 133 . 1 1 41 41 LYS H H 1 8.635 0.01 . 1 . . . . . 39 LYS H . 27653 1 134 . 1 1 41 41 LYS C C 13 178.751 0.05 . 1 . . . . . 39 LYS C . 27653 1 135 . 1 1 41 41 LYS CA C 13 60.519 0.1 . 1 . . . . . 39 LYS CA . 27653 1 136 . 1 1 41 41 LYS N N 15 120.54 0.05 . 1 . . . . . 39 LYS N . 27653 1 137 . 1 1 42 42 ALA H H 1 7.89 0.01 . 1 . . . . . 40 ALA H . 27653 1 138 . 1 1 42 42 ALA HA H 1 4.185 0.01 . 1 . . . . . 40 ALA HA . 27653 1 139 . 1 1 42 42 ALA C C 13 180.412 0.05 . 1 . . . . . 40 ALA C . 27653 1 140 . 1 1 42 42 ALA CA C 13 55.038 0.1 . 1 . . . . . 40 ALA CA . 27653 1 141 . 1 1 42 42 ALA N N 15 121.327 0.05 . 1 . . . . . 40 ALA N . 27653 1 142 . 1 1 43 43 GLU H H 1 7.732 0.01 . 1 . . . . . 41 GLU H . 27653 1 143 . 1 1 43 43 GLU C C 13 179.027 0.05 . 1 . . . . . 41 GLU C . 27653 1 144 . 1 1 43 43 GLU CA C 13 59.454 0.1 . 1 . . . . . 41 GLU CA . 27653 1 145 . 1 1 43 43 GLU N N 15 119.85 0.05 . 1 . . . . . 41 GLU N . 27653 1 146 . 1 1 44 44 ILE H H 1 8.347 0.01 . 1 . . . . . 42 ILE H . 27653 1 147 . 1 1 44 44 ILE C C 13 176.75 0.05 . 1 . . . . . 42 ILE C . 27653 1 148 . 1 1 44 44 ILE CA C 13 66.504 0.1 . 1 . . . . . 42 ILE CA . 27653 1 149 . 1 1 44 44 ILE N N 15 120.289 0.05 . 1 . . . . . 42 ILE N . 27653 1 150 . 1 1 45 45 ASP H H 1 7.823 0.01 . 1 . . . . . 43 ASP H . 27653 1 151 . 1 1 45 45 ASP HA H 1 4.432 0.01 . 1 . . . . . 43 ASP HA . 27653 1 152 . 1 1 45 45 ASP C C 13 179.51 0.05 . 1 . . . . . 43 ASP C . 27653 1 153 . 1 1 45 45 ASP CA C 13 57.981 0.1 . 1 . . . . . 43 ASP CA . 27653 1 154 . 1 1 45 45 ASP N N 15 118.769 0.05 . 1 . . . . . 43 ASP N . 27653 1 155 . 1 1 46 46 ILE H H 1 7.546 0.01 . 1 . . . . . 44 ILE H . 27653 1 156 . 1 1 46 46 ILE CA C 13 64.825 0.1 . 1 . . . . . 44 ILE CA . 27653 1 157 . 1 1 46 46 ILE N N 15 121.102 0.05 . 1 . . . . . 44 ILE N . 27653 1 158 . 1 1 47 47 LEU H H 1 8.449 0.01 . 1 . . . . . 45 LEU H . 27653 1 159 . 1 1 47 47 LEU HA H 1 4.052 0.01 . 1 . . . . . 45 LEU HA . 27653 1 160 . 1 1 47 47 LEU C C 13 180.839 0.05 . 1 . . . . . 45 LEU C . 27653 1 161 . 1 1 47 47 LEU CA C 13 57.768 0.1 . 1 . . . . . 45 LEU CA . 27653 1 162 . 1 1 47 47 LEU N N 15 121.105 0.05 . 1 . . . . . 45 LEU N . 27653 1 163 . 1 1 48 48 ALA H H 1 9.487 0.01 . 1 . . . . . 46 ALA H . 27653 1 164 . 1 1 48 48 ALA HA H 1 3.871 0.01 . 1 . . . . . 46 ALA HA . 27653 1 165 . 1 1 48 48 ALA C C 13 179.027 0.05 . 1 . . . . . 46 ALA C . 27653 1 166 . 1 1 48 48 ALA CA C 13 55.685 0.1 . 1 . . . . . 46 ALA CA . 27653 1 167 . 1 1 48 48 ALA N N 15 123.241 0.05 . 1 . . . . . 46 ALA N . 27653 1 168 . 1 1 49 49 ALA H H 1 7.732 0.01 . 1 . . . . . 47 ALA H . 27653 1 169 . 1 1 49 49 ALA C C 13 180.843 0.05 . 1 . . . . . 47 ALA C . 27653 1 170 . 1 1 49 49 ALA CA C 13 55.351 0.1 . 1 . . . . . 47 ALA CA . 27653 1 171 . 1 1 49 49 ALA N N 15 119.85 0.05 . 1 . . . . . 47 ALA N . 27653 1 172 . 1 1 50 50 GLU H H 1 8.134 0.01 . 1 . . . . . 48 GLU H . 27653 1 173 . 1 1 50 50 GLU HA H 1 3.813 0.01 . 1 . . . . . 48 GLU HA . 27653 1 174 . 1 1 50 50 GLU C C 13 178.866 0.05 . 1 . . . . . 48 GLU C . 27653 1 175 . 1 1 50 50 GLU CA C 13 59.687 0.1 . 1 . . . . . 48 GLU CA . 27653 1 176 . 1 1 50 50 GLU N N 15 119.326 0.05 . 1 . . . . . 48 GLU N . 27653 1 177 . 1 1 51 51 TYR H H 1 8.345 0.01 . 1 . . . . . 49 TYR H . 27653 1 178 . 1 1 51 51 TYR C C 13 176.417 0.05 . 1 . . . . . 49 TYR C . 27653 1 179 . 1 1 51 51 TYR CA C 13 61.832 0.1 . 1 . . . . . 49 TYR CA . 27653 1 180 . 1 1 51 51 TYR N N 15 121.59 0.05 . 1 . . . . . 49 TYR N . 27653 1 181 . 1 1 52 52 ILE H H 1 8.581 0.01 . 1 . . . . . 50 ILE H . 27653 1 182 . 1 1 52 52 ILE C C 13 177.418 0.05 . 1 . . . . . 50 ILE C . 27653 1 183 . 1 1 52 52 ILE CA C 13 63.793 0.1 . 1 . . . . . 50 ILE CA . 27653 1 184 . 1 1 52 52 ILE N N 15 117.49 0.05 . 1 . . . . . 50 ILE N . 27653 1 185 . 1 1 53 53 SER H H 1 7.819 0.01 . 1 . . . . . 51 SER H . 27653 1 186 . 1 1 53 53 SER HA H 1 4.176 0.01 . 1 . . . . . 51 SER HA . 27653 1 187 . 1 1 53 53 SER C C 13 176.083 0.05 . 1 . . . . . 51 SER C . 27653 1 188 . 1 1 53 53 SER CA C 13 60.955 0.1 . 1 . . . . . 51 SER CA . 27653 1 189 . 1 1 53 53 SER CB C 13 63.974 0.1 . 1 . . . . . 51 SER CB . 27653 1 190 . 1 1 53 53 SER N N 15 111.06 0.05 . 1 . . . . . 51 SER N . 27653 1 191 . 1 1 54 54 THR H H 1 7.519 0.01 . 1 . . . . . 52 THR H . 27653 1 192 . 1 1 54 54 THR C C 13 176.927 0.05 . 1 . . . . . 52 THR C . 27653 1 193 . 1 1 54 54 THR CA C 13 62.033 0.1 . 1 . . . . . 52 THR CA . 27653 1 194 . 1 1 54 54 THR CB C 13 69.86 0.1 . 1 . . . . . 52 THR CB . 27653 1 195 . 1 1 54 54 THR N N 15 109.157 0.05 . 1 . . . . . 52 THR N . 27653 1 196 . 1 1 55 55 VAL H H 1 7.793 0.01 . 1 . . . . . 53 VAL H . 27653 1 197 . 1 1 55 55 VAL C C 13 175.743 0.05 . 1 . . . . . 53 VAL C . 27653 1 198 . 1 1 55 55 VAL CA C 13 65.864 0.1 . 1 . . . . . 53 VAL CA . 27653 1 199 . 1 1 55 55 VAL N N 15 123.365 0.05 . 1 . . . . . 53 VAL N . 27653 1 200 . 1 1 56 56 LYS H H 1 8.427 0.01 . 1 . . . . . 54 LYS H . 27653 1 201 . 1 1 56 56 LYS C C 13 177.504 0.05 . 1 . . . . . 54 LYS C . 27653 1 202 . 1 1 56 56 LYS CA C 13 59.21 0.1 . 1 . . . . . 54 LYS CA . 27653 1 203 . 1 1 56 56 LYS N N 15 119.116 0.05 . 1 . . . . . 54 LYS N . 27653 1 204 . 1 1 57 57 THR H H 1 8.1 0.01 . 1 . . . . . 55 THR H . 27653 1 205 . 1 1 57 57 THR HA H 1 4.382 0.01 . 1 . . . . . 55 THR HA . 27653 1 206 . 1 1 57 57 THR C C 13 174.793 0.05 . 1 . . . . . 55 THR C . 27653 1 207 . 1 1 57 57 THR CA C 13 61.534 0.1 . 1 . . . . . 55 THR CA . 27653 1 208 . 1 1 57 57 THR CB C 13 69.86 0.1 . 1 . . . . . 55 THR CB . 27653 1 209 . 1 1 57 57 THR N N 15 107.341 0.05 . 1 . . . . . 55 THR N . 27653 1 210 . 1 1 58 58 LEU H H 1 7.25 0.01 . 1 . . . . . 56 LEU H . 27653 1 211 . 1 1 58 58 LEU HA H 1 4.484 0.01 . 1 . . . . . 56 LEU HA . 27653 1 212 . 1 1 58 58 LEU C C 13 177.292 0.05 . 1 . . . . . 56 LEU C . 27653 1 213 . 1 1 58 58 LEU CA C 13 54.216 0.1 . 1 . . . . . 56 LEU CA . 27653 1 214 . 1 1 58 58 LEU N N 15 122.416 0.05 . 1 . . . . . 56 LEU N . 27653 1 215 . 1 1 59 59 SER H H 1 8.915 0.01 . 1 . . . . . 57 SER H . 27653 1 216 . 1 1 59 59 SER CA C 13 56.808 0.1 . 1 . . . . . 57 SER CA . 27653 1 217 . 1 1 59 59 SER N N 15 119.545 0.05 . 1 . . . . . 57 SER N . 27653 1 218 . 1 1 60 60 PRO C C 13 178.843 0.05 . 1 . . . . . 58 PRO C . 27653 1 219 . 1 1 60 60 PRO CA C 13 66.877 0.1 . 1 . . . . . 58 PRO CA . 27653 1 220 . 1 1 61 61 ASP H H 1 8.442 0.01 . 1 . . . . . 59 ASP H . 27653 1 221 . 1 1 61 61 ASP HA H 1 4.334 0.01 . 1 . . . . . 59 ASP HA . 27653 1 222 . 1 1 61 61 ASP C C 13 179.252 0.05 . 1 . . . . . 59 ASP C . 27653 1 223 . 1 1 61 61 ASP CA C 13 57.053 0.1 . 1 . . . . . 59 ASP CA . 27653 1 224 . 1 1 61 61 ASP CB C 13 40.072 0.1 . 1 . . . . . 59 ASP CB . 27653 1 225 . 1 1 61 61 ASP N N 15 114.703 0.05 . 1 . . . . . 59 ASP N . 27653 1 226 . 1 1 62 62 GLN H H 1 7.709 0.01 . 1 . . . . . 60 GLN H . 27653 1 227 . 1 1 62 62 GLN HA H 1 4.127 0.01 . 1 . . . . . 60 GLN HA . 27653 1 228 . 1 1 62 62 GLN C C 13 179.226 0.05 . 1 . . . . . 60 GLN C . 27653 1 229 . 1 1 62 62 GLN CA C 13 58.402 0.1 . 1 . . . . . 60 GLN CA . 27653 1 230 . 1 1 62 62 GLN N N 15 120.311 0.05 . 1 . . . . . 60 GLN N . 27653 1 231 . 1 1 63 63 ARG H H 1 8.567 0.01 . 1 . . . . . 61 ARG H . 27653 1 232 . 1 1 63 63 ARG C C 13 178.198 0.05 . 1 . . . . . 61 ARG C . 27653 1 233 . 1 1 63 63 ARG CA C 13 61.165 0.1 . 1 . . . . . 61 ARG CA . 27653 1 234 . 1 1 63 63 ARG N N 15 120.481 0.05 . 1 . . . . . 61 ARG N . 27653 1 235 . 1 1 64 64 VAL H H 1 7.717 0.01 . 1 . . . . . 62 VAL H . 27653 1 236 . 1 1 64 64 VAL HA H 1 3.581 0.01 . 1 . . . . . 62 VAL HA . 27653 1 237 . 1 1 64 64 VAL C C 13 178.38 0.05 . 1 . . . . . 62 VAL C . 27653 1 238 . 1 1 64 64 VAL CA C 13 66.664 0.1 . 1 . . . . . 62 VAL CA . 27653 1 239 . 1 1 64 64 VAL CB C 13 32.028 0.1 . 1 . . . . . 62 VAL CB . 27653 1 240 . 1 1 64 64 VAL N N 15 118.139 0.05 . 1 . . . . . 62 VAL N . 27653 1 241 . 1 1 65 65 GLU H H 1 7.642 0.01 . 1 . . . . . 63 GLU H . 27653 1 242 . 1 1 65 65 GLU HA H 1 3.98 0.01 . 1 . . . . . 63 GLU HA . 27653 1 243 . 1 1 65 65 GLU C C 13 179.488 0.05 . 1 . . . . . 63 GLU C . 27653 1 244 . 1 1 65 65 GLU CA C 13 59.67 0.1 . 1 . . . . . 63 GLU CA . 27653 1 245 . 1 1 65 65 GLU N N 15 119.926 0.05 . 1 . . . . . 63 GLU N . 27653 1 246 . 1 1 66 66 ARG H H 1 8.108 0.01 . 1 . . . . . 64 ARG H . 27653 1 247 . 1 1 66 66 ARG HA H 1 3.958 0.01 . 1 . . . . . 64 ARG HA . 27653 1 248 . 1 1 66 66 ARG C C 13 179.385 0.05 . 1 . . . . . 64 ARG C . 27653 1 249 . 1 1 66 66 ARG CA C 13 58.51 0.1 . 1 . . . . . 64 ARG CA . 27653 1 250 . 1 1 66 66 ARG N N 15 117.608 0.05 . 1 . . . . . 64 ARG N . 27653 1 251 . 1 1 67 67 LEU H H 1 8.18 0.01 . 1 . . . . . 65 LEU H . 27653 1 252 . 1 1 67 67 LEU C C 13 179.104 0.05 . 1 . . . . . 65 LEU C . 27653 1 253 . 1 1 67 67 LEU CA C 13 58.013 0.1 . 1 . . . . . 65 LEU CA . 27653 1 254 . 1 1 67 67 LEU N N 15 120.193 0.05 . 1 . . . . . 65 LEU N . 27653 1 255 . 1 1 68 68 GLN H H 1 8.308 0.01 . 1 . . . . . 66 GLN H . 27653 1 256 . 1 1 68 68 GLN HA H 1 3.964 0.01 . 1 . . . . . 66 GLN HA . 27653 1 257 . 1 1 68 68 GLN C C 13 178.694 0.05 . 1 . . . . . 66 GLN C . 27653 1 258 . 1 1 68 68 GLN CA C 13 58.847 0.1 . 1 . . . . . 66 GLN CA . 27653 1 259 . 1 1 68 68 GLN CB C 13 28.005 0.1 . 1 . . . . . 66 GLN CB . 27653 1 260 . 1 1 68 68 GLN N N 15 118.996 0.05 . 1 . . . . . 66 GLN N . 27653 1 261 . 1 1 69 69 LYS H H 1 7.751 0.01 . 1 . . . . . 67 LYS H . 27653 1 262 . 1 1 69 69 LYS HA H 1 3.963 0.01 . 1 . . . . . 67 LYS HA . 27653 1 263 . 1 1 69 69 LYS C C 13 180.296 0.05 . 1 . . . . . 67 LYS C . 27653 1 264 . 1 1 69 69 LYS CA C 13 59.899 0.1 . 1 . . . . . 67 LYS CA . 27653 1 265 . 1 1 69 69 LYS N N 15 119.23 0.05 . 1 . . . . . 67 LYS N . 27653 1 266 . 1 1 70 70 ILE H H 1 7.769 0.01 . 1 . . . . . 68 ILE H . 27653 1 267 . 1 1 70 70 ILE C C 13 177.176 0.05 . 1 . . . . . 68 ILE C . 27653 1 268 . 1 1 70 70 ILE CA C 13 66.492 0.1 . 1 . . . . . 68 ILE CA . 27653 1 269 . 1 1 70 70 ILE N N 15 121.821 0.05 . 1 . . . . . 68 ILE N . 27653 1 270 . 1 1 71 71 GLN H H 1 8.62 0.01 . 1 . . . . . 69 GLN H . 27653 1 271 . 1 1 71 71 GLN HA H 1 3.756 0.01 . 1 . . . . . 69 GLN HA . 27653 1 272 . 1 1 71 71 GLN C C 13 179.164 0.05 . 1 . . . . . 69 GLN C . 27653 1 273 . 1 1 71 71 GLN CA C 13 60.13 0.1 . 1 . . . . . 69 GLN CA . 27653 1 274 . 1 1 71 71 GLN N N 15 120.358 0.05 . 1 . . . . . 69 GLN N . 27653 1 275 . 1 1 72 72 ASN H H 1 8.751 0.01 . 1 . . . . . 70 ASN H . 27653 1 276 . 1 1 72 72 ASN HA H 1 4.369 0.01 . 1 . . . . . 70 ASN HA . 27653 1 277 . 1 1 72 72 ASN C C 13 177.689 0.05 . 1 . . . . . 70 ASN C . 27653 1 278 . 1 1 72 72 ASN CA C 13 55.89 0.1 . 1 . . . . . 70 ASN CA . 27653 1 279 . 1 1 72 72 ASN CB C 13 38.154 0.1 . 1 . . . . . 70 ASN CB . 27653 1 280 . 1 1 72 72 ASN N N 15 117.845 0.05 . 1 . . . . . 70 ASN N . 27653 1 281 . 1 1 73 73 ALA H H 1 7.864 0.01 . 1 . . . . . 71 ALA H . 27653 1 282 . 1 1 73 73 ALA HA H 1 4.22 0.01 . 1 . . . . . 71 ALA HA . 27653 1 283 . 1 1 73 73 ALA C C 13 180.38 0.05 . 1 . . . . . 71 ALA C . 27653 1 284 . 1 1 73 73 ALA CA C 13 55.517 0.1 . 1 . . . . . 71 ALA CA . 27653 1 285 . 1 1 73 73 ALA N N 15 124.304 0.05 . 1 . . . . . 71 ALA N . 27653 1 286 . 1 1 74 74 TYR H H 1 8.537 0.01 . 1 . . . . . 72 TYR H . 27653 1 287 . 1 1 74 74 TYR C C 13 179.758 0.05 . 1 . . . . . 72 TYR C . 27653 1 288 . 1 1 74 74 TYR CA C 13 63.695 0.1 . 1 . . . . . 72 TYR CA . 27653 1 289 . 1 1 74 74 TYR N N 15 119.139 0.05 . 1 . . . . . 72 TYR N . 27653 1 290 . 1 1 75 75 SER H H 1 8.645 0.01 . 1 . . . . . 73 SER H . 27653 1 291 . 1 1 75 75 SER C C 13 177.113 0.05 . 1 . . . . . 73 SER C . 27653 1 292 . 1 1 75 75 SER CA C 13 62.44 0.1 . 1 . . . . . 73 SER CA . 27653 1 293 . 1 1 75 75 SER N N 15 116.626 0.05 . 1 . . . . . 73 SER N . 27653 1 294 . 1 1 76 76 LYS H H 1 7.964 0.01 . 1 . . . . . 74 LYS H . 27653 1 295 . 1 1 76 76 LYS C C 13 176.917 0.05 . 1 . . . . . 74 LYS C . 27653 1 296 . 1 1 76 76 LYS CA C 13 57.082 0.1 . 1 . . . . . 74 LYS CA . 27653 1 297 . 1 1 76 76 LYS N N 15 122.977 0.05 . 1 . . . . . 74 LYS N . 27653 1 298 . 1 1 77 77 CYS H H 1 8.014 0.01 . 1 . . . . . 75 CYS H . 27653 1 299 . 1 1 77 77 CYS C C 13 177.218 0.05 . 1 . . . . . 75 CYS C . 27653 1 300 . 1 1 77 77 CYS CA C 13 64.365 0.1 . 1 . . . . . 75 CYS CA . 27653 1 301 . 1 1 77 77 CYS N N 15 116.998 0.05 . 1 . . . . . 75 CYS N . 27653 1 302 . 1 1 78 78 LYS H H 1 8.013 0.01 . 1 . . . . . 76 LYS H . 27653 1 303 . 1 1 78 78 LYS HA H 1 4.055 0.01 . 1 . . . . . 76 LYS HA . 27653 1 304 . 1 1 78 78 LYS C C 13 177.511 0.05 . 1 . . . . . 76 LYS C . 27653 1 305 . 1 1 78 78 LYS CA C 13 59.524 0.1 . 1 . . . . . 76 LYS CA . 27653 1 306 . 1 1 78 78 LYS N N 15 120.684 0.05 . 1 . . . . . 76 LYS N . 27653 1 307 . 1 1 79 79 GLU H H 1 7.673 0.01 . 1 . . . . . 77 GLU H . 27653 1 308 . 1 1 79 79 GLU HA H 1 3.992 0.01 . 1 . . . . . 77 GLU HA . 27653 1 309 . 1 1 79 79 GLU C C 13 179.203 0.05 . 1 . . . . . 77 GLU C . 27653 1 310 . 1 1 79 79 GLU CA C 13 59.634 0.1 . 1 . . . . . 77 GLU CA . 27653 1 311 . 1 1 79 79 GLU N N 15 120.867 0.05 . 1 . . . . . 77 GLU N . 27653 1 312 . 1 1 80 80 TYR H H 1 8.092 0.01 . 1 . . . . . 78 TYR H . 27653 1 313 . 1 1 80 80 TYR C C 13 179.008 0.05 . 1 . . . . . 78 TYR C . 27653 1 314 . 1 1 80 80 TYR CA C 13 58.093 0.1 . 1 . . . . . 78 TYR CA . 27653 1 315 . 1 1 80 80 TYR N N 15 117.044 0.05 . 1 . . . . . 78 TYR N . 27653 1 316 . 1 1 81 81 SER H H 1 8.273 0.01 . 1 . . . . . 79 SER H . 27653 1 317 . 1 1 81 81 SER C C 13 177.089 0.05 . 1 . . . . . 79 SER C . 27653 1 318 . 1 1 81 81 SER CA C 13 61.867 0.1 . 1 . . . . . 79 SER CA . 27653 1 319 . 1 1 81 81 SER N N 15 114.606 0.05 . 1 . . . . . 79 SER N . 27653 1 320 . 1 1 82 82 ASP H H 1 8.872 0.01 . 1 . . . . . 80 ASP H . 27653 1 321 . 1 1 82 82 ASP C C 13 179.585 0.05 . 1 . . . . . 80 ASP C . 27653 1 322 . 1 1 82 82 ASP CA C 13 57.565 0.1 . 1 . . . . . 80 ASP CA . 27653 1 323 . 1 1 82 82 ASP N N 15 123.905 0.05 . 1 . . . . . 80 ASP N . 27653 1 324 . 1 1 83 83 ASP H H 1 8.504 0.01 . 1 . . . . . 81 ASP H . 27653 1 325 . 1 1 83 83 ASP HA H 1 4.372 0.01 . 1 . . . . . 81 ASP HA . 27653 1 326 . 1 1 83 83 ASP C C 13 179.131 0.05 . 1 . . . . . 81 ASP C . 27653 1 327 . 1 1 83 83 ASP CA C 13 57.385 0.1 . 1 . . . . . 81 ASP CA . 27653 1 328 . 1 1 83 83 ASP CB C 13 40.086 0.1 . 1 . . . . . 81 ASP CB . 27653 1 329 . 1 1 83 83 ASP N N 15 122.184 0.05 . 1 . . . . . 81 ASP N . 27653 1 330 . 1 1 84 84 LYS H H 1 8.479 0.01 . 1 . . . . . 82 LYS H . 27653 1 331 . 1 1 84 84 LYS C C 13 177.878 0.05 . 1 . . . . . 82 LYS C . 27653 1 332 . 1 1 84 84 LYS CA C 13 60.063 0.1 . 1 . . . . . 82 LYS CA . 27653 1 333 . 1 1 84 84 LYS N N 15 121.999 0.05 . 1 . . . . . 82 LYS N . 27653 1 334 . 1 1 85 85 VAL H H 1 8.067 0.01 . 1 . . . . . 83 VAL H . 27653 1 335 . 1 1 85 85 VAL C C 13 177.404 0.05 . 1 . . . . . 83 VAL C . 27653 1 336 . 1 1 85 85 VAL CA C 13 67.112 0.1 . 1 . . . . . 83 VAL CA . 27653 1 337 . 1 1 85 85 VAL N N 15 119.004 0.05 . 1 . . . . . 83 VAL N . 27653 1 338 . 1 1 86 86 GLN H H 1 7.634 0.01 . 1 . . . . . 84 GLN H . 27653 1 339 . 1 1 86 86 GLN C C 13 178.914 0.05 . 1 . . . . . 84 GLN C . 27653 1 340 . 1 1 86 86 GLN CA C 13 59.03 0.1 . 1 . . . . . 84 GLN CA . 27653 1 341 . 1 1 86 86 GLN N N 15 117.879 0.05 . 1 . . . . . 84 GLN N . 27653 1 342 . 1 1 87 87 LEU H H 1 8.004 0.01 . 1 . . . . . 85 LEU H . 27653 1 343 . 1 1 87 87 LEU HA H 1 3.982 0.01 . 1 . . . . . 85 LEU HA . 27653 1 344 . 1 1 87 87 LEU C C 13 180.235 0.05 . 1 . . . . . 85 LEU C . 27653 1 345 . 1 1 87 87 LEU CA C 13 57.409 0.1 . 1 . . . . . 85 LEU CA . 27653 1 346 . 1 1 87 87 LEU N N 15 120.104 0.05 . 1 . . . . . 85 LEU N . 27653 1 347 . 1 1 88 88 ALA H H 1 9 0.01 . 1 . . . . . 86 ALA H . 27653 1 348 . 1 1 88 88 ALA C C 13 178.744 0.05 . 1 . . . . . 86 ALA C . 27653 1 349 . 1 1 88 88 ALA CA C 13 56.015 0.1 . 1 . . . . . 86 ALA CA . 27653 1 350 . 1 1 88 88 ALA N N 15 126.405 0.05 . 1 . . . . . 86 ALA N . 27653 1 351 . 1 1 89 89 MET H H 1 8.143 0.01 . 1 . . . . . 87 MET H . 27653 1 352 . 1 1 89 89 MET C C 13 179.965 0.05 . 1 . . . . . 87 MET C . 27653 1 353 . 1 1 89 89 MET CA C 13 57.699 0.1 . 1 . . . . . 87 MET CA . 27653 1 354 . 1 1 89 89 MET N N 15 114.696 0.05 . 1 . . . . . 87 MET N . 27653 1 355 . 1 1 90 90 GLN H H 1 7.852 0.01 . 1 . . . . . 88 GLN H . 27653 1 356 . 1 1 90 90 GLN C C 13 178.946 0.05 . 1 . . . . . 88 GLN C . 27653 1 357 . 1 1 90 90 GLN CA C 13 58.778 0.1 . 1 . . . . . 88 GLN CA . 27653 1 358 . 1 1 90 90 GLN N N 15 117.983 0.05 . 1 . . . . . 88 GLN N . 27653 1 359 . 1 1 91 91 THR H H 1 8.313 0.01 . 1 . . . . . 89 THR H . 27653 1 360 . 1 1 91 91 THR HA H 1 4.103 0.01 . 1 . . . . . 89 THR HA . 27653 1 361 . 1 1 91 91 THR C C 13 176.42 0.05 . 1 . . . . . 89 THR C . 27653 1 362 . 1 1 91 91 THR CA C 13 67.893 0.1 . 1 . . . . . 89 THR CA . 27653 1 363 . 1 1 91 91 THR N N 15 118.261 0.05 . 1 . . . . . 89 THR N . 27653 1 364 . 1 1 92 92 TYR H H 1 8.582 0.01 . 1 . . . . . 90 TYR H . 27653 1 365 . 1 1 92 92 TYR C C 13 178.755 0.05 . 1 . . . . . 90 TYR C . 27653 1 366 . 1 1 92 92 TYR CA C 13 63.138 0.1 . 1 . . . . . 90 TYR CA . 27653 1 367 . 1 1 92 92 TYR N N 15 120.377 0.05 . 1 . . . . . 90 TYR N . 27653 1 368 . 1 1 93 93 GLU H H 1 7.802 0.01 . 1 . . . . . 91 GLU H . 27653 1 369 . 1 1 93 93 GLU C C 13 178.693 0.05 . 1 . . . . . 91 GLU C . 27653 1 370 . 1 1 93 93 GLU CA C 13 59.998 0.1 . 1 . . . . . 91 GLU CA . 27653 1 371 . 1 1 93 93 GLU N N 15 119.391 0.05 . 1 . . . . . 91 GLU N . 27653 1 372 . 1 1 94 94 MET H H 1 8.08 0.01 . 1 . . . . . 92 MET H . 27653 1 373 . 1 1 94 94 MET C C 13 179.456 0.05 . 1 . . . . . 92 MET C . 27653 1 374 . 1 1 94 94 MET CA C 13 59.177 0.1 . 1 . . . . . 92 MET CA . 27653 1 375 . 1 1 94 94 MET N N 15 118.983 0.05 . 1 . . . . . 92 MET N . 27653 1 376 . 1 1 95 95 VAL H H 1 8.535 0.01 . 1 . . . . . 93 VAL H . 27653 1 377 . 1 1 95 95 VAL C C 13 176.755 0.05 . 1 . . . . . 93 VAL C . 27653 1 378 . 1 1 95 95 VAL CA C 13 67.416 0.1 . 1 . . . . . 93 VAL CA . 27653 1 379 . 1 1 95 95 VAL N N 15 121.346 0.05 . 1 . . . . . 93 VAL N . 27653 1 380 . 1 1 96 96 ASP H H 1 7.836 0.01 . 1 . . . . . 94 ASP H . 27653 1 381 . 1 1 96 96 ASP C C 13 177.46 0.05 . 1 . . . . . 94 ASP C . 27653 1 382 . 1 1 96 96 ASP CA C 13 58.088 0.1 . 1 . . . . . 94 ASP CA . 27653 1 383 . 1 1 96 96 ASP N N 15 119.474 0.05 . 1 . . . . . 94 ASP N . 27653 1 384 . 1 1 97 97 LYS H H 1 7.925 0.01 . 1 . . . . . 95 LYS H . 27653 1 385 . 1 1 97 97 LYS C C 13 178.718 0.05 . 1 . . . . . 95 LYS C . 27653 1 386 . 1 1 97 97 LYS CA C 13 59.465 0.1 . 1 . . . . . 95 LYS CA . 27653 1 387 . 1 1 97 97 LYS N N 15 116.337 0.05 . 1 . . . . . 95 LYS N . 27653 1 388 . 1 1 98 98 HIS H H 1 8.134 0.01 . 1 . . . . . 96 HIS H . 27653 1 389 . 1 1 98 98 HIS C C 13 177.197 0.05 . 1 . . . . . 96 HIS C . 27653 1 390 . 1 1 98 98 HIS CA C 13 59.477 0.1 . 1 . . . . . 96 HIS CA . 27653 1 391 . 1 1 98 98 HIS N N 15 118.782 0.05 . 1 . . . . . 96 HIS N . 27653 1 392 . 1 1 99 99 ILE H H 1 8.283 0.01 . 1 . . . . . 97 ILE H . 27653 1 393 . 1 1 99 99 ILE C C 13 177.841 0.05 . 1 . . . . . 97 ILE C . 27653 1 394 . 1 1 99 99 ILE CA C 13 63.025 0.1 . 1 . . . . . 97 ILE CA . 27653 1 395 . 1 1 99 99 ILE N N 15 119.072 0.05 . 1 . . . . . 97 ILE N . 27653 1 396 . 1 1 100 100 ARG H H 1 8.088 0.01 . 1 . . . . . 98 ARG H . 27653 1 397 . 1 1 100 100 ARG C C 13 177.751 0.05 . 1 . . . . . 98 ARG C . 27653 1 398 . 1 1 100 100 ARG CA C 13 58.135 0.1 . 1 . . . . . 98 ARG CA . 27653 1 399 . 1 1 100 100 ARG N N 15 119.73 0.05 . 1 . . . . . 98 ARG N . 27653 1 400 . 1 1 101 101 ARG H H 1 7.787 0.01 . 1 . . . . . 99 ARG H . 27653 1 401 . 1 1 101 101 ARG HA H 1 4.12 0.01 . 1 . . . . . 99 ARG HA . 27653 1 402 . 1 1 101 101 ARG C C 13 177.413 0.05 . 1 . . . . . 99 ARG C . 27653 1 403 . 1 1 101 101 ARG CA C 13 57.685 0.1 . 1 . . . . . 99 ARG CA . 27653 1 404 . 1 1 101 101 ARG N N 15 120.024 0.05 . 1 . . . . . 99 ARG N . 27653 1 405 . 1 1 102 102 LEU H H 1 8.007 0.01 . 1 . . . . . 100 LEU H . 27653 1 406 . 1 1 102 102 LEU HA H 1 4.141 0.01 . 1 . . . . . 100 LEU HA . 27653 1 407 . 1 1 102 102 LEU C C 13 178.112 0.05 . 1 . . . . . 100 LEU C . 27653 1 408 . 1 1 102 102 LEU CA C 13 56.102 0.1 . 1 . . . . . 100 LEU CA . 27653 1 409 . 1 1 102 102 LEU CB C 13 41.932 0.1 . 1 . . . . . 100 LEU CB . 27653 1 410 . 1 1 102 102 LEU N N 15 121.136 0.05 . 1 . . . . . 100 LEU N . 27653 1 411 . 1 1 103 103 ASP H H 1 8.063 0.01 . 1 . . . . . 101 ASP H . 27653 1 412 . 1 1 103 103 ASP HA H 1 4.47 0.01 . 1 . . . . . 101 ASP HA . 27653 1 413 . 1 1 103 103 ASP C C 13 176.579 0.05 . 1 . . . . . 101 ASP C . 27653 1 414 . 1 1 103 103 ASP CA C 13 55.018 0.1 . 1 . . . . . 101 ASP CA . 27653 1 415 . 1 1 103 103 ASP CB C 13 41.007 0.1 . 1 . . . . . 101 ASP CB . 27653 1 416 . 1 1 103 103 ASP N N 15 119.736 0.05 . 1 . . . . . 101 ASP N . 27653 1 417 . 1 1 104 104 ALA H H 1 7.947 0.01 . 1 . . . . . 102 ALA H . 27653 1 418 . 1 1 104 104 ALA HA H 1 4.197 0.01 . 1 . . . . . 102 ALA HA . 27653 1 419 . 1 1 104 104 ALA C C 13 177.693 0.05 . 1 . . . . . 102 ALA C . 27653 1 420 . 1 1 104 104 ALA CA C 13 53.052 0.1 . 1 . . . . . 102 ALA CA . 27653 1 421 . 1 1 104 104 ALA CB C 13 19.387 0.1 . 1 . . . . . 102 ALA CB . 27653 1 422 . 1 1 104 104 ALA N N 15 122.92 0.05 . 1 . . . . . 102 ALA N . 27653 1 423 . 1 1 105 105 ASP H H 1 8.223 0.01 . 1 . . . . . 103 ASP H . 27653 1 424 . 1 1 105 105 ASP HA H 1 4.525 0.01 . 1 . . . . . 103 ASP HA . 27653 1 425 . 1 1 105 105 ASP C C 13 176.235 0.05 . 1 . . . . . 103 ASP C . 27653 1 426 . 1 1 105 105 ASP CA C 13 54.744 0.1 . 1 . . . . . 103 ASP CA . 27653 1 427 . 1 1 105 105 ASP CB C 13 40.985 0.1 . 1 . . . . . 103 ASP CB . 27653 1 428 . 1 1 105 105 ASP N N 15 118.623 0.05 . 1 . . . . . 103 ASP N . 27653 1 429 . 1 1 106 106 LEU H H 1 7.935 0.01 . 1 . . . . . 104 LEU H . 27653 1 430 . 1 1 106 106 LEU HA H 1 4.286 0.01 . 1 . . . . . 104 LEU HA . 27653 1 431 . 1 1 106 106 LEU C C 13 176.183 0.05 . 1 . . . . . 104 LEU C . 27653 1 432 . 1 1 106 106 LEU CA C 13 55.03 0.1 . 1 . . . . . 104 LEU CA . 27653 1 433 . 1 1 106 106 LEU CB C 13 42.413 0.1 . 1 . . . . . 104 LEU CB . 27653 1 434 . 1 1 106 106 LEU N N 15 121.891 0.05 . 1 . . . . . 104 LEU N . 27653 1 435 . 1 1 107 107 ALA H H 1 7.782 0.01 . 1 . . . . . 105 ALA H . 27653 1 436 . 1 1 107 107 ALA HA H 1 4.034 0.01 . 1 . . . . . 105 ALA HA . 27653 1 437 . 1 1 107 107 ALA C C 13 182.549 0.05 . 1 . . . . . 105 ALA C . 27653 1 438 . 1 1 107 107 ALA CA C 13 53.933 0.1 . 1 . . . . . 105 ALA CA . 27653 1 439 . 1 1 107 107 ALA CB C 13 20.32 0.1 . 1 . . . . . 105 ALA CB . 27653 1 440 . 1 1 107 107 ALA N N 15 130.138 0.05 . 1 . . . . . 105 ALA N . 27653 1 stop_ save_