data_26849 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 26849 _Entry.Title ; Spy (29-124) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2016-07-13 _Entry.Accession_date 2016-07-13 _Entry.Last_release_date 2016-11-23 _Entry.Original_release_date 2016-11-23 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _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 Loic Salmon L. . . . 26849 2 Logan Ahlstrom L. S. . . 26849 3 Scott Horowitz S. . . . 26849 4 Alex Dickson A. . . . 26849 5 Charles Brooks C. L. III . 26849 6 James Bardwell J. C.A. . . 26849 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'University of Michigan' . 26849 2 . 'Howard Hughes Medical Institute' . 26849 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 26849 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 260 26849 '15N chemical shifts' 87 26849 '1H chemical shifts' 87 26849 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 . . 2016-11-23 . original BMRB . 26849 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 26850 Spy 26849 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 26849 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 27415450 _Citation.Full_citation . _Citation.Title ; Capturing a Dynamic Chaperone-Substrate Interaction Using NMR-Informed Molecular Modeling ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Am. Chem. Soc.' _Citation.Journal_name_full . _Citation.Journal_volume 138 _Citation.Journal_issue 31 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 9826 _Citation.Page_last 9839 _Citation.Year 2016 _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 Loic Salmon L. . . . 26849 1 2 Logan Ahlstrom L. S. . . 26849 1 3 Scott Horowitz S. . . . 26849 1 4 Alex Dickson A. . . . 26849 1 5 Charles Brooks C. L. III . 26849 1 6 James Bardwell J. C.A. . . 26849 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID NMR 26849 1 chaperone 26849 1 'chaperone-substrate interaction' 26849 1 'coarse-grained molecular dynamics simulation' 26849 1 'molecular recognition' 26849 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 26849 _Assembly.ID 1 _Assembly.Name Spy _Assembly.BMRB_code . _Assembly.Number_of_components 2 _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 homodimer _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 'Spy, chain 1' 1 $Spy A . yes native no no . . . 26849 1 2 'Spy, chain 2' 1 $Spy B . no native no no . . . 26849 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 3O39 . . . . . . 26849 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Spy _Entity.Sf_category entity _Entity.Sf_framecode Spy _Entity.Entry_ID 26849 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Spy _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 ; SFKDLNLTDAQKQQIREIMK GQRDQMKRPPLEERRAMHDI IASDTFDKVKAEAQIAKMEE QRKANMLAHMETQNKIYNIL TPEQKKQFNANFEKRLT ; _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 97 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _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 28 SER . 26849 1 2 29 PHE . 26849 1 3 30 LYS . 26849 1 4 31 ASP . 26849 1 5 32 LEU . 26849 1 6 33 ASN . 26849 1 7 34 LEU . 26849 1 8 35 THR . 26849 1 9 36 ASP . 26849 1 10 37 ALA . 26849 1 11 38 GLN . 26849 1 12 39 LYS . 26849 1 13 40 GLN . 26849 1 14 41 GLN . 26849 1 15 42 ILE . 26849 1 16 43 ARG . 26849 1 17 44 GLU . 26849 1 18 45 ILE . 26849 1 19 46 MET . 26849 1 20 47 LYS . 26849 1 21 48 GLY . 26849 1 22 49 GLN . 26849 1 23 50 ARG . 26849 1 24 51 ASP . 26849 1 25 52 GLN . 26849 1 26 53 MET . 26849 1 27 54 LYS . 26849 1 28 55 ARG . 26849 1 29 56 PRO . 26849 1 30 57 PRO . 26849 1 31 58 LEU . 26849 1 32 59 GLU . 26849 1 33 60 GLU . 26849 1 34 61 ARG . 26849 1 35 62 ARG . 26849 1 36 63 ALA . 26849 1 37 64 MET . 26849 1 38 65 HIS . 26849 1 39 66 ASP . 26849 1 40 67 ILE . 26849 1 41 68 ILE . 26849 1 42 69 ALA . 26849 1 43 70 SER . 26849 1 44 71 ASP . 26849 1 45 72 THR . 26849 1 46 73 PHE . 26849 1 47 74 ASP . 26849 1 48 75 LYS . 26849 1 49 76 VAL . 26849 1 50 77 LYS . 26849 1 51 78 ALA . 26849 1 52 79 GLU . 26849 1 53 80 ALA . 26849 1 54 81 GLN . 26849 1 55 82 ILE . 26849 1 56 83 ALA . 26849 1 57 84 LYS . 26849 1 58 85 MET . 26849 1 59 86 GLU . 26849 1 60 87 GLU . 26849 1 61 88 GLN . 26849 1 62 89 ARG . 26849 1 63 90 LYS . 26849 1 64 91 ALA . 26849 1 65 92 ASN . 26849 1 66 93 MET . 26849 1 67 94 LEU . 26849 1 68 95 ALA . 26849 1 69 96 HIS . 26849 1 70 97 MET . 26849 1 71 98 GLU . 26849 1 72 99 THR . 26849 1 73 100 GLN . 26849 1 74 101 ASN . 26849 1 75 102 LYS . 26849 1 76 103 ILE . 26849 1 77 104 TYR . 26849 1 78 105 ASN . 26849 1 79 106 ILE . 26849 1 80 107 LEU . 26849 1 81 108 THR . 26849 1 82 109 PRO . 26849 1 83 110 GLU . 26849 1 84 111 GLN . 26849 1 85 112 LYS . 26849 1 86 113 LYS . 26849 1 87 114 GLN . 26849 1 88 115 PHE . 26849 1 89 116 ASN . 26849 1 90 117 ALA . 26849 1 91 118 ASN . 26849 1 92 119 PHE . 26849 1 93 120 GLU . 26849 1 94 121 LYS . 26849 1 95 122 ARG . 26849 1 96 123 LEU . 26849 1 97 124 THR . 26849 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . SER 1 1 26849 1 . PHE 2 2 26849 1 . LYS 3 3 26849 1 . ASP 4 4 26849 1 . LEU 5 5 26849 1 . ASN 6 6 26849 1 . LEU 7 7 26849 1 . THR 8 8 26849 1 . ASP 9 9 26849 1 . ALA 10 10 26849 1 . GLN 11 11 26849 1 . LYS 12 12 26849 1 . GLN 13 13 26849 1 . GLN 14 14 26849 1 . ILE 15 15 26849 1 . ARG 16 16 26849 1 . GLU 17 17 26849 1 . ILE 18 18 26849 1 . MET 19 19 26849 1 . LYS 20 20 26849 1 . GLY 21 21 26849 1 . GLN 22 22 26849 1 . ARG 23 23 26849 1 . ASP 24 24 26849 1 . GLN 25 25 26849 1 . MET 26 26 26849 1 . LYS 27 27 26849 1 . ARG 28 28 26849 1 . PRO 29 29 26849 1 . PRO 30 30 26849 1 . LEU 31 31 26849 1 . GLU 32 32 26849 1 . GLU 33 33 26849 1 . ARG 34 34 26849 1 . ARG 35 35 26849 1 . ALA 36 36 26849 1 . MET 37 37 26849 1 . HIS 38 38 26849 1 . ASP 39 39 26849 1 . ILE 40 40 26849 1 . ILE 41 41 26849 1 . ALA 42 42 26849 1 . SER 43 43 26849 1 . ASP 44 44 26849 1 . THR 45 45 26849 1 . PHE 46 46 26849 1 . ASP 47 47 26849 1 . LYS 48 48 26849 1 . VAL 49 49 26849 1 . LYS 50 50 26849 1 . ALA 51 51 26849 1 . GLU 52 52 26849 1 . ALA 53 53 26849 1 . GLN 54 54 26849 1 . ILE 55 55 26849 1 . ALA 56 56 26849 1 . LYS 57 57 26849 1 . MET 58 58 26849 1 . GLU 59 59 26849 1 . GLU 60 60 26849 1 . GLN 61 61 26849 1 . ARG 62 62 26849 1 . LYS 63 63 26849 1 . ALA 64 64 26849 1 . ASN 65 65 26849 1 . MET 66 66 26849 1 . LEU 67 67 26849 1 . ALA 68 68 26849 1 . HIS 69 69 26849 1 . MET 70 70 26849 1 . GLU 71 71 26849 1 . THR 72 72 26849 1 . GLN 73 73 26849 1 . ASN 74 74 26849 1 . LYS 75 75 26849 1 . ILE 76 76 26849 1 . TYR 77 77 26849 1 . ASN 78 78 26849 1 . ILE 79 79 26849 1 . LEU 80 80 26849 1 . THR 81 81 26849 1 . PRO 82 82 26849 1 . GLU 83 83 26849 1 . GLN 84 84 26849 1 . LYS 85 85 26849 1 . LYS 86 86 26849 1 . GLN 87 87 26849 1 . PHE 88 88 26849 1 . ASN 89 89 26849 1 . ALA 90 90 26849 1 . ASN 91 91 26849 1 . PHE 92 92 26849 1 . GLU 93 93 26849 1 . LYS 94 94 26849 1 . ARG 95 95 26849 1 . LEU 96 96 26849 1 . THR 97 97 26849 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 26849 _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 $Spy . 562 organism . 'Escherichia coli' 'E. coli' . . Eubacteria . Escherichia coli . . . . . . . . . . . . . 26849 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 26849 _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 $Spy . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pET28sumo-spy . . . 26849 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 26849 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 Spy '[U-100% 13C; U-100% 15N]' . . 1 $Spy . . 1 . . mM . . . . 26849 1 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 26849 1 3 D2O 'natural abundance' . . . . . . 10 . . % . . . . 26849 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 26849 _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 6.5 . pH 26849 1 pressure 1 . atm 26849 1 temperature 313 . K 26849 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 26849 _Software.ID 1 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 26849 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 26849 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 26849 _Software.ID 2 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 26849 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 26849 2 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 26849 _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 26849 _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 . . . 26849 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 26849 _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 . . . . . . . . . . . . . . . . 26849 1 2 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26849 1 3 '3D HCACO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26849 1 4 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26849 1 5 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26849 1 6 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26849 1 7 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26849 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 26849 _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 water protons . . . . ppm 177.28 internal indirect 0.25 . . . . . 26849 1 H 1 water protons . . . . ppm 4.594 internal direct 1.0 . . . . . 26849 1 N 15 water protons . . . . ppm 117.96 internal indirect 0.10 . . . . . 26849 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 26849 _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' . . . 26849 1 2 '3D HNCO' . . . 26849 1 3 '3D HCACO' . . . 26849 1 4 '3D HNCA' . . . 26849 1 5 '3D HN(CO)CA' . . . 26849 1 6 '3D CBCA(CO)NH' . . . 26849 1 7 '3D HNCACB' . . . 26849 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.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 3 3 LYS H H 1 7.475 . . . . . . . 30 LYS HN . 26849 1 2 . 1 1 3 3 LYS C C 13 176.038 . . . . . . . 30 LYS CO . 26849 1 3 . 1 1 3 3 LYS CA C 13 54.684 . . . . . . . 30 LYS CA . 26849 1 4 . 1 1 3 3 LYS CB C 13 33.159 . . . . . . . 30 LYS CB . 26849 1 5 . 1 1 3 3 LYS N N 15 117.979 . . . . . . . 30 LYS N . 26849 1 6 . 1 1 4 4 ASP H H 1 7.942 . . . . . . . 31 ASP HN . 26849 1 7 . 1 1 4 4 ASP C C 13 177.643 . . . . . . . 31 ASP CO . 26849 1 8 . 1 1 4 4 ASP CA C 13 59.005 . . . . . . . 31 ASP CA . 26849 1 9 . 1 1 4 4 ASP CB C 13 43.413 . . . . . . . 31 ASP CB . 26849 1 10 . 1 1 4 4 ASP N N 15 121.681 . . . . . . . 31 ASP N . 26849 1 11 . 1 1 6 6 ASN H H 1 8.546 . . . . . . . 33 ASN HN . 26849 1 12 . 1 1 6 6 ASN C C 13 174.350 . . . . . . . 33 ASN CO . 26849 1 13 . 1 1 6 6 ASN CA C 13 53.452 . . . . . . . 33 ASN CA . 26849 1 14 . 1 1 6 6 ASN CB C 13 37.413 . . . . . . . 33 ASN CB . 26849 1 15 . 1 1 6 6 ASN N N 15 119.211 . . . . . . . 33 ASN N . 26849 1 16 . 1 1 7 7 LEU H H 1 7.940 . . . . . . . 34 LEU HN . 26849 1 17 . 1 1 7 7 LEU C C 13 178.267 . . . . . . . 34 LEU CO . 26849 1 18 . 1 1 7 7 LEU CA C 13 54.724 . . . . . . . 34 LEU CA . 26849 1 19 . 1 1 7 7 LEU CB C 13 43.953 . . . . . . . 34 LEU CB . 26849 1 20 . 1 1 7 7 LEU N N 15 120.475 . . . . . . . 34 LEU N . 26849 1 21 . 1 1 8 8 THR H H 1 9.175 . . . . . . . 35 THR HN . 26849 1 22 . 1 1 8 8 THR C C 13 175.370 . . . . . . . 35 THR CO . 26849 1 23 . 1 1 8 8 THR CA C 13 60.700 . . . . . . . 35 THR CA . 26849 1 24 . 1 1 8 8 THR CB C 13 71.750 . . . . . . . 35 THR CB . 26849 1 25 . 1 1 8 8 THR N N 15 114.038 . . . . . . . 35 THR N . 26849 1 26 . 1 1 9 9 ASP H H 1 8.957 . . . . . . . 36 ASP HN . 26849 1 27 . 1 1 9 9 ASP C C 13 178.673 . . . . . . . 36 ASP CO . 26849 1 28 . 1 1 9 9 ASP CA C 13 58.449 . . . . . . . 36 ASP CA . 26849 1 29 . 1 1 9 9 ASP CB C 13 40.597 . . . . . . . 36 ASP CB . 26849 1 30 . 1 1 9 9 ASP N N 15 121.502 . . . . . . . 36 ASP N . 26849 1 31 . 1 1 10 10 ALA H H 1 8.334 . . . . . . . 37 ALA HN . 26849 1 32 . 1 1 10 10 ALA C C 13 180.703 . . . . . . . 37 ALA CO . 26849 1 33 . 1 1 10 10 ALA CA C 13 55.392 . . . . . . . 37 ALA CA . 26849 1 34 . 1 1 10 10 ALA CB C 13 18.687 . . . . . . . 37 ALA CB . 26849 1 35 . 1 1 10 10 ALA N N 15 122.127 . . . . . . . 37 ALA N . 26849 1 36 . 1 1 11 11 GLN H H 1 7.840 . . . . . . . 38 GLN HN . 26849 1 37 . 1 1 11 11 GLN C C 13 178.323 . . . . . . . 38 GLN CO . 26849 1 38 . 1 1 11 11 GLN CA C 13 59.322 . . . . . . . 38 GLN CA . 26849 1 39 . 1 1 11 11 GLN CB C 13 30.954 . . . . . . . 38 GLN CB . 26849 1 40 . 1 1 11 11 GLN N N 15 118.563 . . . . . . . 38 GLN N . 26849 1 41 . 1 1 12 12 LYS H H 1 8.475 . . . . . . . 39 LYS HN . 26849 1 42 . 1 1 12 12 LYS C C 13 179.302 . . . . . . . 39 LYS CO . 26849 1 43 . 1 1 12 12 LYS CA C 13 60.968 . . . . . . . 39 LYS CA . 26849 1 44 . 1 1 12 12 LYS CB C 13 32.881 . . . . . . . 39 LYS CB . 26849 1 45 . 1 1 12 12 LYS N N 15 118.513 . . . . . . . 39 LYS N . 26849 1 46 . 1 1 13 13 GLN H H 1 7.900 . . . . . . . 40 GLN HN . 26849 1 47 . 1 1 13 13 GLN C C 13 177.792 . . . . . . . 40 GLN CO . 26849 1 48 . 1 1 13 13 GLN CA C 13 59.019 . . . . . . . 40 GLN CA . 26849 1 49 . 1 1 13 13 GLN CB C 13 28.381 . . . . . . . 40 GLN CB . 26849 1 50 . 1 1 13 13 GLN N N 15 119.418 . . . . . . . 40 GLN N . 26849 1 51 . 1 1 14 14 GLN H H 1 7.886 . . . . . . . 41 GLN HN . 26849 1 52 . 1 1 14 14 GLN C C 13 178.979 . . . . . . . 41 GLN CO . 26849 1 53 . 1 1 14 14 GLN CA C 13 59.456 . . . . . . . 41 GLN CA . 26849 1 54 . 1 1 14 14 GLN CB C 13 29.709 . . . . . . . 41 GLN CB . 26849 1 55 . 1 1 14 14 GLN N N 15 119.813 . . . . . . . 41 GLN N . 26849 1 56 . 1 1 15 15 ILE H H 1 8.398 . . . . . . . 42 ILE HN . 26849 1 57 . 1 1 15 15 ILE C C 13 176.858 . . . . . . . 42 ILE CO . 26849 1 58 . 1 1 15 15 ILE CA C 13 66.392 . . . . . . . 42 ILE CA . 26849 1 59 . 1 1 15 15 ILE CB C 13 38.505 . . . . . . . 42 ILE CB . 26849 1 60 . 1 1 15 15 ILE N N 15 119.871 . . . . . . . 42 ILE N . 26849 1 61 . 1 1 16 16 ARG H H 1 7.689 . . . . . . . 43 ARG HN . 26849 1 62 . 1 1 16 16 ARG C C 13 178.981 . . . . . . . 43 ARG CO . 26849 1 63 . 1 1 16 16 ARG CA C 13 60.145 . . . . . . . 43 ARG CA . 26849 1 64 . 1 1 16 16 ARG CB C 13 30.458 . . . . . . . 43 ARG CB . 26849 1 65 . 1 1 16 16 ARG N N 15 119.484 . . . . . . . 43 ARG N . 26849 1 66 . 1 1 17 17 GLU H H 1 7.645 . . . . . . . 44 GLU HN . 26849 1 67 . 1 1 17 17 GLU C C 13 179.319 . . . . . . . 44 GLU CO . 26849 1 68 . 1 1 17 17 GLU CA C 13 59.237 . . . . . . . 44 GLU CA . 26849 1 69 . 1 1 17 17 GLU CB C 13 33.021 . . . . . . . 44 GLU CB . 26849 1 70 . 1 1 17 17 GLU N N 15 118.300 . . . . . . . 44 GLU N . 26849 1 71 . 1 1 18 18 ILE H H 1 8.196 . . . . . . . 45 ILE HN . 26849 1 72 . 1 1 18 18 ILE C C 13 178.601 . . . . . . . 45 ILE CO . 26849 1 73 . 1 1 18 18 ILE CA C 13 65.044 . . . . . . . 45 ILE CA . 26849 1 74 . 1 1 18 18 ILE CB C 13 39.259 . . . . . . . 45 ILE CB . 26849 1 75 . 1 1 18 18 ILE N N 15 122.261 . . . . . . . 45 ILE N . 26849 1 76 . 1 1 19 19 MET H H 1 8.278 . . . . . . . 46 MET HN . 26849 1 77 . 1 1 19 19 MET C C 13 178.048 . . . . . . . 46 MET CO . 26849 1 78 . 1 1 19 19 MET CA C 13 57.164 . . . . . . . 46 MET CA . 26849 1 79 . 1 1 19 19 MET CB C 13 31.964 . . . . . . . 46 MET CB . 26849 1 80 . 1 1 19 19 MET N N 15 116.891 . . . . . . . 46 MET N . 26849 1 81 . 1 1 20 20 LYS H H 1 7.663 . . . . . . . 47 LYS HN . 26849 1 82 . 1 1 20 20 LYS C C 13 177.534 . . . . . . . 47 LYS CO . 26849 1 83 . 1 1 20 20 LYS CA C 13 59.080 . . . . . . . 47 LYS CA . 26849 1 84 . 1 1 20 20 LYS CB C 13 32.946 . . . . . . . 47 LYS CB . 26849 1 85 . 1 1 20 20 LYS N N 15 120.712 . . . . . . . 47 LYS N . 26849 1 86 . 1 1 21 21 GLY H H 1 7.921 . . . . . . . 48 GLY HN . 26849 1 87 . 1 1 21 21 GLY C C 13 174.398 . . . . . . . 48 GLY CO . 26849 1 88 . 1 1 21 21 GLY CA C 13 45.877 . . . . . . . 48 GLY CA . 26849 1 89 . 1 1 21 21 GLY N N 15 106.420 . . . . . . . 48 GLY N . 26849 1 90 . 1 1 24 24 ASP H H 1 8.071 . . . . . . . 51 ASP HN . 26849 1 91 . 1 1 24 24 ASP C C 13 175.662 . . . . . . . 51 ASP CO . 26849 1 92 . 1 1 24 24 ASP CA C 13 55.212 . . . . . . . 51 ASP CA . 26849 1 93 . 1 1 24 24 ASP CB C 13 41.286 . . . . . . . 51 ASP CB . 26849 1 94 . 1 1 24 24 ASP N N 15 117.347 . . . . . . . 51 ASP N . 26849 1 95 . 1 1 25 25 GLN H H 1 8.089 . . . . . . . 52 GLN HN . 26849 1 96 . 1 1 25 25 GLN C C 13 175.852 . . . . . . . 52 GLN CO . 26849 1 97 . 1 1 25 25 GLN CA C 13 56.303 . . . . . . . 52 GLN CA . 26849 1 98 . 1 1 25 25 GLN CB C 13 30.069 . . . . . . . 52 GLN CB . 26849 1 99 . 1 1 25 25 GLN N N 15 119.538 . . . . . . . 52 GLN N . 26849 1 100 . 1 1 26 26 MET H H 1 8.082 . . . . . . . 53 MET HN . 26849 1 101 . 1 1 26 26 MET C C 13 175.711 . . . . . . . 53 MET CO . 26849 1 102 . 1 1 26 26 MET CA C 13 55.968 . . . . . . . 53 MET CA . 26849 1 103 . 1 1 26 26 MET CB C 13 33.300 . . . . . . . 53 MET CB . 26849 1 104 . 1 1 26 26 MET N N 15 120.161 . . . . . . . 53 MET N . 26849 1 105 . 1 1 28 28 ARG H H 1 8.132 . . . . . . . 55 ARG HN . 26849 1 106 . 1 1 28 28 ARG C C 13 173.345 . . . . . . . 55 ARG CO . 26849 1 107 . 1 1 28 28 ARG CA C 13 54.014 . . . . . . . 55 ARG CA . 26849 1 108 . 1 1 28 28 ARG CB C 13 30.872 . . . . . . . 55 ARG CB . 26849 1 109 . 1 1 28 28 ARG N N 15 122.454 . . . . . . . 55 ARG N . 26849 1 110 . 1 1 31 31 LEU H H 1 8.380 . . . . . . . 58 LEU HN . 26849 1 111 . 1 1 31 31 LEU C C 13 177.678 . . . . . . . 58 LEU CO . 26849 1 112 . 1 1 31 31 LEU CA C 13 57.319 . . . . . . . 58 LEU CA . 26849 1 113 . 1 1 31 31 LEU CB C 13 42.664 . . . . . . . 58 LEU CB . 26849 1 114 . 1 1 31 31 LEU N N 15 122.274 . . . . . . . 58 LEU N . 26849 1 115 . 1 1 32 32 GLU H H 1 8.686 . . . . . . . 59 GLU HN . 26849 1 116 . 1 1 32 32 GLU C C 13 174.404 . . . . . . . 59 GLU CO . 26849 1 117 . 1 1 32 32 GLU CA C 13 58.828 . . . . . . . 59 GLU CA . 26849 1 118 . 1 1 32 32 GLU CB C 13 30.002 . . . . . . . 59 GLU CB . 26849 1 119 . 1 1 32 32 GLU N N 15 119.575 . . . . . . . 59 GLU N . 26849 1 120 . 1 1 33 33 GLU H H 1 7.554 . . . . . . . 60 GLU HN . 26849 1 121 . 1 1 33 33 GLU C C 13 176.145 . . . . . . . 60 GLU CO . 26849 1 122 . 1 1 33 33 GLU CA C 13 56.453 . . . . . . . 60 GLU CA . 26849 1 123 . 1 1 33 33 GLU CB C 13 29.895 . . . . . . . 60 GLU CB . 26849 1 124 . 1 1 33 33 GLU N N 15 119.679 . . . . . . . 60 GLU N . 26849 1 125 . 1 1 34 34 ARG H H 1 8.137 . . . . . . . 61 ARG HN . 26849 1 126 . 1 1 34 34 ARG C C 13 176.449 . . . . . . . 61 ARG CO . 26849 1 127 . 1 1 34 34 ARG CA C 13 57.215 . . . . . . . 61 ARG CA . 26849 1 128 . 1 1 34 34 ARG CB C 13 31.222 . . . . . . . 61 ARG CB . 26849 1 129 . 1 1 34 34 ARG N N 15 121.996 . . . . . . . 61 ARG N . 26849 1 130 . 1 1 36 36 ALA H H 1 7.812 . . . . . . . 63 ALA HN . 26849 1 131 . 1 1 36 36 ALA C C 13 180.085 . . . . . . . 63 ALA CO . 26849 1 132 . 1 1 36 36 ALA CA C 13 55.251 . . . . . . . 63 ALA CA . 26849 1 133 . 1 1 36 36 ALA CB C 13 18.665 . . . . . . . 63 ALA CB . 26849 1 134 . 1 1 36 36 ALA N N 15 121.319 . . . . . . . 63 ALA N . 26849 1 135 . 1 1 37 37 MET H H 1 7.869 . . . . . . . 64 MET HN . 26849 1 136 . 1 1 37 37 MET C C 13 177.413 . . . . . . . 64 MET CO . 26849 1 137 . 1 1 37 37 MET CA C 13 58.565 . . . . . . . 64 MET CA . 26849 1 138 . 1 1 37 37 MET CB C 13 33.399 . . . . . . . 64 MET CB . 26849 1 139 . 1 1 37 37 MET N N 15 114.246 . . . . . . . 64 MET N . 26849 1 140 . 1 1 38 38 HIS H H 1 7.846 . . . . . . . 65 HIS HN . 26849 1 141 . 1 1 38 38 HIS C C 13 175.623 . . . . . . . 65 HIS CO . 26849 1 142 . 1 1 38 38 HIS CA C 13 60.408 . . . . . . . 65 HIS CA . 26849 1 143 . 1 1 38 38 HIS CB C 13 31.180 . . . . . . . 65 HIS CB . 26849 1 144 . 1 1 38 38 HIS N N 15 119.775 . . . . . . . 65 HIS N . 26849 1 145 . 1 1 39 39 ASP H H 1 8.081 . . . . . . . 66 ASP HN . 26849 1 146 . 1 1 39 39 ASP C C 13 177.434 . . . . . . . 66 ASP CO . 26849 1 147 . 1 1 39 39 ASP CA C 13 56.934 . . . . . . . 66 ASP CA . 26849 1 148 . 1 1 39 39 ASP CB C 13 41.174 . . . . . . . 66 ASP CB . 26849 1 149 . 1 1 39 39 ASP N N 15 116.143 . . . . . . . 66 ASP N . 26849 1 150 . 1 1 40 40 ILE H H 1 7.094 . . . . . . . 67 ILE HN . 26849 1 151 . 1 1 40 40 ILE C C 13 176.913 . . . . . . . 67 ILE CO . 26849 1 152 . 1 1 40 40 ILE CA C 13 62.859 . . . . . . . 67 ILE CA . 26849 1 153 . 1 1 40 40 ILE CB C 13 38.944 . . . . . . . 67 ILE CB . 26849 1 154 . 1 1 40 40 ILE N N 15 117.259 . . . . . . . 67 ILE N . 26849 1 155 . 1 1 41 41 ILE H H 1 7.514 . . . . . . . 68 ILE HN . 26849 1 156 . 1 1 41 41 ILE C C 13 175.356 . . . . . . . 68 ILE CO . 26849 1 157 . 1 1 41 41 ILE CA C 13 65.785 . . . . . . . 68 ILE CA . 26849 1 158 . 1 1 41 41 ILE CB C 13 39.487 . . . . . . . 68 ILE CB . 26849 1 159 . 1 1 41 41 ILE N N 15 118.712 . . . . . . . 68 ILE N . 26849 1 160 . 1 1 42 42 ALA H H 1 8.061 . . . . . . . 69 ALA HN . 26849 1 161 . 1 1 42 42 ALA C C 13 175.437 . . . . . . . 69 ALA CO . 26849 1 162 . 1 1 42 42 ALA CA C 13 50.045 . . . . . . . 69 ALA CA . 26849 1 163 . 1 1 42 42 ALA CB C 13 17.161 . . . . . . . 69 ALA CB . 26849 1 164 . 1 1 42 42 ALA N N 15 122.617 . . . . . . . 69 ALA N . 26849 1 165 . 1 1 43 43 SER H H 1 7.098 . . . . . . . 70 SER HN . 26849 1 166 . 1 1 43 43 SER C C 13 174.243 . . . . . . . 70 SER CO . 26849 1 167 . 1 1 43 43 SER CA C 13 56.523 . . . . . . . 70 SER CA . 26849 1 168 . 1 1 43 43 SER CB C 13 66.154 . . . . . . . 70 SER CB . 26849 1 169 . 1 1 43 43 SER N N 15 114.288 . . . . . . . 70 SER N . 26849 1 170 . 1 1 44 44 ASP H H 1 8.787 . . . . . . . 71 ASP HN . 26849 1 171 . 1 1 44 44 ASP C C 13 175.689 . . . . . . . 71 ASP CO . 26849 1 172 . 1 1 44 44 ASP CA C 13 56.822 . . . . . . . 71 ASP CA . 26849 1 173 . 1 1 44 44 ASP CB C 13 41.196 . . . . . . . 71 ASP CB . 26849 1 174 . 1 1 44 44 ASP N N 15 126.127 . . . . . . . 71 ASP N . 26849 1 175 . 1 1 45 45 THR H H 1 7.628 . . . . . . . 72 THR HN . 26849 1 176 . 1 1 45 45 THR C C 13 172.917 . . . . . . . 72 THR CO . 26849 1 177 . 1 1 45 45 THR CA C 13 60.158 . . . . . . . 72 THR CA . 26849 1 178 . 1 1 45 45 THR CB C 13 71.921 . . . . . . . 72 THR CB . 26849 1 179 . 1 1 45 45 THR N N 15 110.130 . . . . . . . 72 THR N . 26849 1 180 . 1 1 46 46 PHE H H 1 8.778 . . . . . . . 73 PHE HN . 26849 1 181 . 1 1 46 46 PHE C C 13 173.469 . . . . . . . 73 PHE CO . 26849 1 182 . 1 1 46 46 PHE CA C 13 57.861 . . . . . . . 73 PHE CA . 26849 1 183 . 1 1 46 46 PHE CB C 13 39.925 . . . . . . . 73 PHE CB . 26849 1 184 . 1 1 46 46 PHE N N 15 125.205 . . . . . . . 73 PHE N . 26849 1 185 . 1 1 47 47 ASP H H 1 8.059 . . . . . . . 74 ASP HN . 26849 1 186 . 1 1 47 47 ASP C C 13 174.166 . . . . . . . 74 ASP CO . 26849 1 187 . 1 1 47 47 ASP CA C 13 52.234 . . . . . . . 74 ASP CA . 26849 1 188 . 1 1 47 47 ASP CB C 13 41.403 . . . . . . . 74 ASP CB . 26849 1 189 . 1 1 47 47 ASP N N 15 129.847 . . . . . . . 74 ASP N . 26849 1 190 . 1 1 48 48 LYS H H 1 7.991 . . . . . . . 75 LYS HN . 26849 1 191 . 1 1 48 48 LYS C C 13 177.213 . . . . . . . 75 LYS CO . 26849 1 192 . 1 1 48 48 LYS CA C 13 59.755 . . . . . . . 75 LYS CA . 26849 1 193 . 1 1 48 48 LYS CB C 13 33.662 . . . . . . . 75 LYS CB . 26849 1 194 . 1 1 48 48 LYS N N 15 125.263 . . . . . . . 75 LYS N . 26849 1 195 . 1 1 49 49 VAL H H 1 7.653 . . . . . . . 76 VAL HN . 26849 1 196 . 1 1 49 49 VAL C C 13 179.059 . . . . . . . 76 VAL CO . 26849 1 197 . 1 1 49 49 VAL CA C 13 66.105 . . . . . . . 76 VAL CA . 26849 1 198 . 1 1 49 49 VAL CB C 13 32.007 . . . . . . . 76 VAL CB . 26849 1 199 . 1 1 49 49 VAL N N 15 119.151 . . . . . . . 76 VAL N . 26849 1 200 . 1 1 50 50 LYS H H 1 7.503 . . . . . . . 77 LYS HN . 26849 1 201 . 1 1 50 50 LYS C C 13 179.246 . . . . . . . 77 LYS CO . 26849 1 202 . 1 1 50 50 LYS CA C 13 59.276 . . . . . . . 77 LYS CA . 26849 1 203 . 1 1 50 50 LYS CB C 13 33.329 . . . . . . . 77 LYS CB . 26849 1 204 . 1 1 50 50 LYS N N 15 121.772 . . . . . . . 77 LYS N . 26849 1 205 . 1 1 51 51 ALA H H 1 8.166 . . . . . . . 78 ALA HN . 26849 1 206 . 1 1 51 51 ALA C C 13 178.698 . . . . . . . 78 ALA CO . 26849 1 207 . 1 1 51 51 ALA CA C 13 55.992 . . . . . . . 78 ALA CA . 26849 1 208 . 1 1 51 51 ALA CB C 13 19.638 . . . . . . . 78 ALA CB . 26849 1 209 . 1 1 51 51 ALA N N 15 121.443 . . . . . . . 78 ALA N . 26849 1 210 . 1 1 52 52 GLU H H 1 8.568 . . . . . . . 79 GLU HN . 26849 1 211 . 1 1 52 52 GLU C C 13 178.781 . . . . . . . 79 GLU CO . 26849 1 212 . 1 1 52 52 GLU CA C 13 60.697 . . . . . . . 79 GLU CA . 26849 1 213 . 1 1 52 52 GLU CB C 13 30.231 . . . . . . . 79 GLU CB . 26849 1 214 . 1 1 52 52 GLU N N 15 117.086 . . . . . . . 79 GLU N . 26849 1 215 . 1 1 53 53 ALA H H 1 7.787 . . . . . . . 80 ALA HN . 26849 1 216 . 1 1 53 53 ALA C C 13 180.143 . . . . . . . 80 ALA CO . 26849 1 217 . 1 1 53 53 ALA CA C 13 55.167 . . . . . . . 80 ALA CA . 26849 1 218 . 1 1 53 53 ALA CB C 13 18.468 . . . . . . . 80 ALA CB . 26849 1 219 . 1 1 53 53 ALA N N 15 121.770 . . . . . . . 80 ALA N . 26849 1 220 . 1 1 54 54 GLN H H 1 7.967 . . . . . . . 81 GLN HN . 26849 1 221 . 1 1 54 54 GLN C C 13 178.401 . . . . . . . 81 GLN CO . 26849 1 222 . 1 1 54 54 GLN CA C 13 58.230 . . . . . . . 81 GLN CA . 26849 1 223 . 1 1 54 54 GLN CB C 13 28.606 . . . . . . . 81 GLN CB . 26849 1 224 . 1 1 54 54 GLN N N 15 118.802 . . . . . . . 81 GLN N . 26849 1 225 . 1 1 55 55 ILE H H 1 8.366 . . . . . . . 82 ILE HN . 26849 1 226 . 1 1 55 55 ILE C C 13 177.657 . . . . . . . 82 ILE CO . 26849 1 227 . 1 1 55 55 ILE CA C 13 65.219 . . . . . . . 82 ILE CA . 26849 1 228 . 1 1 55 55 ILE CB C 13 38.953 . . . . . . . 82 ILE CB . 26849 1 229 . 1 1 55 55 ILE N N 15 120.452 . . . . . . . 82 ILE N . 26849 1 230 . 1 1 56 56 ALA H H 1 8.106 . . . . . . . 83 ALA HN . 26849 1 231 . 1 1 56 56 ALA C C 13 179.868 . . . . . . . 83 ALA CO . 26849 1 232 . 1 1 56 56 ALA CA C 13 55.261 . . . . . . . 83 ALA CA . 26849 1 233 . 1 1 56 56 ALA CB C 13 18.621 . . . . . . . 83 ALA CB . 26849 1 234 . 1 1 56 56 ALA N N 15 121.750 . . . . . . . 83 ALA N . 26849 1 235 . 1 1 57 57 LYS H H 1 7.471 . . . . . . . 84 LYS HN . 26849 1 236 . 1 1 57 57 LYS C C 13 178.821 . . . . . . . 84 LYS CO . 26849 1 237 . 1 1 57 57 LYS CA C 13 59.318 . . . . . . . 84 LYS CA . 26849 1 238 . 1 1 57 57 LYS CB C 13 33.011 . . . . . . . 84 LYS CB . 26849 1 239 . 1 1 57 57 LYS N N 15 118.291 . . . . . . . 84 LYS N . 26849 1 240 . 1 1 58 58 MET H H 1 8.036 . . . . . . . 85 MET HN . 26849 1 241 . 1 1 58 58 MET C C 13 177.995 . . . . . . . 85 MET CO . 26849 1 242 . 1 1 58 58 MET CA C 13 57.949 . . . . . . . 85 MET CA . 26849 1 243 . 1 1 58 58 MET CB C 13 34.605 . . . . . . . 85 MET CB . 26849 1 244 . 1 1 58 58 MET N N 15 117.901 . . . . . . . 85 MET N . 26849 1 245 . 1 1 59 59 GLU H H 1 8.345 . . . . . . . 86 GLU HN . 26849 1 246 . 1 1 59 59 GLU C C 13 177.941 . . . . . . . 86 GLU CO . 26849 1 247 . 1 1 59 59 GLU CA C 13 59.255 . . . . . . . 86 GLU CA . 26849 1 248 . 1 1 59 59 GLU CB C 13 30.335 . . . . . . . 86 GLU CB . 26849 1 249 . 1 1 59 59 GLU N N 15 120.839 . . . . . . . 86 GLU N . 26849 1 250 . 1 1 60 60 GLU H H 1 8.231 . . . . . . . 87 GLU HN . 26849 1 251 . 1 1 60 60 GLU C C 13 179.050 . . . . . . . 87 GLU CO . 26849 1 252 . 1 1 60 60 GLU CA C 13 60.033 . . . . . . . 87 GLU CA . 26849 1 253 . 1 1 60 60 GLU CB C 13 30.059 . . . . . . . 87 GLU CB . 26849 1 254 . 1 1 60 60 GLU N N 15 120.164 . . . . . . . 87 GLU N . 26849 1 255 . 1 1 61 61 GLN H H 1 7.757 . . . . . . . 88 GLN HN . 26849 1 256 . 1 1 61 61 GLN C C 13 177.662 . . . . . . . 88 GLN CO . 26849 1 257 . 1 1 61 61 GLN CA C 13 58.775 . . . . . . . 88 GLN CA . 26849 1 258 . 1 1 61 61 GLN CB C 13 29.162 . . . . . . . 88 GLN CB . 26849 1 259 . 1 1 61 61 GLN N N 15 118.798 . . . . . . . 88 GLN N . 26849 1 260 . 1 1 62 62 ARG H H 1 8.102 . . . . . . . 89 ARG HN . 26849 1 261 . 1 1 62 62 ARG C C 13 178.999 . . . . . . . 89 ARG CO . 26849 1 262 . 1 1 62 62 ARG CA C 13 60.031 . . . . . . . 89 ARG CA . 26849 1 263 . 1 1 62 62 ARG CB C 13 33.227 . . . . . . . 89 ARG CB . 26849 1 264 . 1 1 62 62 ARG N N 15 120.441 . . . . . . . 89 ARG N . 26849 1 265 . 1 1 63 63 LYS H H 1 8.428 . . . . . . . 90 LYS HN . 26849 1 266 . 1 1 63 63 LYS C C 13 177.808 . . . . . . . 90 LYS CO . 26849 1 267 . 1 1 63 63 LYS CA C 13 60.661 . . . . . . . 90 LYS CA . 26849 1 268 . 1 1 63 63 LYS CB C 13 32.608 . . . . . . . 90 LYS CB . 26849 1 269 . 1 1 63 63 LYS N N 15 119.490 . . . . . . . 90 LYS N . 26849 1 270 . 1 1 64 64 ALA H H 1 7.752 . . . . . . . 91 ALA HN . 26849 1 271 . 1 1 64 64 ALA C C 13 180.794 . . . . . . . 91 ALA CO . 26849 1 272 . 1 1 64 64 ALA CA C 13 55.419 . . . . . . . 91 ALA CA . 26849 1 273 . 1 1 64 64 ALA CB C 13 18.662 . . . . . . . 91 ALA CB . 26849 1 274 . 1 1 64 64 ALA N N 15 121.089 . . . . . . . 91 ALA N . 26849 1 275 . 1 1 65 65 ASN H H 1 8.306 . . . . . . . 92 ASN HN . 26849 1 276 . 1 1 65 65 ASN C C 13 177.927 . . . . . . . 92 ASN CO . 26849 1 277 . 1 1 65 65 ASN CA C 13 56.209 . . . . . . . 92 ASN CA . 26849 1 278 . 1 1 65 65 ASN CB C 13 39.013 . . . . . . . 92 ASN CB . 26849 1 279 . 1 1 65 65 ASN N N 15 117.926 . . . . . . . 92 ASN N . 26849 1 280 . 1 1 66 66 MET H H 1 8.562 . . . . . . . 93 MET HN . 26849 1 281 . 1 1 66 66 MET C C 13 178.070 . . . . . . . 93 MET CO . 26849 1 282 . 1 1 66 66 MET CA C 13 58.764 . . . . . . . 93 MET CA . 26849 1 283 . 1 1 66 66 MET CB C 13 33.266 . . . . . . . 93 MET CB . 26849 1 284 . 1 1 66 66 MET N N 15 121.086 . . . . . . . 93 MET N . 26849 1 285 . 1 1 67 67 LEU H H 1 8.428 . . . . . . . 94 LEU HN . 26849 1 286 . 1 1 67 67 LEU C C 13 178.469 . . . . . . . 94 LEU CO . 26849 1 287 . 1 1 67 67 LEU CA C 13 58.782 . . . . . . . 94 LEU CA . 26849 1 288 . 1 1 67 67 LEU CB C 13 42.304 . . . . . . . 94 LEU CB . 26849 1 289 . 1 1 67 67 LEU N N 15 122.000 . . . . . . . 94 LEU N . 26849 1 290 . 1 1 68 68 ALA H H 1 7.783 . . . . . . . 95 ALA HN . 26849 1 291 . 1 1 68 68 ALA C C 13 180.243 . . . . . . . 95 ALA CO . 26849 1 292 . 1 1 68 68 ALA CA C 13 55.252 . . . . . . . 95 ALA CA . 26849 1 293 . 1 1 68 68 ALA CB C 13 18.768 . . . . . . . 95 ALA CB . 26849 1 294 . 1 1 68 68 ALA N N 15 120.671 . . . . . . . 95 ALA N . 26849 1 295 . 1 1 69 69 HIS H H 1 8.189 . . . . . . . 96 HIS HN . 26849 1 296 . 1 1 69 69 HIS C C 13 177.445 . . . . . . . 96 HIS CO . 26849 1 297 . 1 1 69 69 HIS CA C 13 60.114 . . . . . . . 96 HIS CA . 26849 1 298 . 1 1 69 69 HIS CB C 13 31.423 . . . . . . . 96 HIS CB . 26849 1 299 . 1 1 69 69 HIS N N 15 119.551 . . . . . . . 96 HIS N . 26849 1 300 . 1 1 70 70 MET H H 1 8.522 . . . . . . . 97 MET HN . 26849 1 301 . 1 1 70 70 MET C C 13 176.827 . . . . . . . 97 MET CO . 26849 1 302 . 1 1 70 70 MET CA C 13 60.236 . . . . . . . 97 MET CA . 26849 1 303 . 1 1 70 70 MET CB C 13 34.316 . . . . . . . 97 MET CB . 26849 1 304 . 1 1 70 70 MET N N 15 117.940 . . . . . . . 97 MET N . 26849 1 305 . 1 1 71 71 GLU H H 1 8.256 . . . . . . . 98 GLU HN . 26849 1 306 . 1 1 71 71 GLU C C 13 178.583 . . . . . . . 98 GLU CO . 26849 1 307 . 1 1 71 71 GLU CA C 13 59.785 . . . . . . . 98 GLU CA . 26849 1 308 . 1 1 71 71 GLU CB C 13 30.025 . . . . . . . 98 GLU CB . 26849 1 309 . 1 1 71 71 GLU N N 15 119.653 . . . . . . . 98 GLU N . 26849 1 310 . 1 1 72 72 THR H H 1 8.060 . . . . . . . 99 THR HN . 26849 1 311 . 1 1 72 72 THR C C 13 175.638 . . . . . . . 99 THR CO . 26849 1 312 . 1 1 72 72 THR CA C 13 67.302 . . . . . . . 99 THR CA . 26849 1 313 . 1 1 72 72 THR CB C 13 69.076 . . . . . . . 99 THR CB . 26849 1 314 . 1 1 72 72 THR N N 15 116.344 . . . . . . . 99 THR N . 26849 1 315 . 1 1 73 73 GLN H H 1 8.147 . . . . . . . 100 GLN HN . 26849 1 316 . 1 1 73 73 GLN C C 13 177.539 . . . . . . . 100 GLN CO . 26849 1 317 . 1 1 73 73 GLN CA C 13 59.002 . . . . . . . 100 GLN CA . 26849 1 318 . 1 1 73 73 GLN CB C 13 29.646 . . . . . . . 100 GLN CB . 26849 1 319 . 1 1 73 73 GLN N N 15 118.088 . . . . . . . 100 GLN N . 26849 1 320 . 1 1 74 74 ASN H H 1 8.154 . . . . . . . 101 ASN HN . 26849 1 321 . 1 1 74 74 ASN C C 13 177.006 . . . . . . . 101 ASN CO . 26849 1 322 . 1 1 74 74 ASN CA C 13 57.297 . . . . . . . 101 ASN CA . 26849 1 323 . 1 1 74 74 ASN CB C 13 41.783 . . . . . . . 101 ASN CB . 26849 1 324 . 1 1 74 74 ASN N N 15 118.706 . . . . . . . 101 ASN N . 26849 1 325 . 1 1 75 75 LYS H H 1 8.120 . . . . . . . 102 LYS HN . 26849 1 326 . 1 1 75 75 LYS C C 13 179.202 . . . . . . . 102 LYS CO . 26849 1 327 . 1 1 75 75 LYS CA C 13 60.368 . . . . . . . 102 LYS CA . 26849 1 328 . 1 1 75 75 LYS CB C 13 33.159 . . . . . . . 102 LYS CB . 26849 1 329 . 1 1 75 75 LYS N N 15 121.292 . . . . . . . 102 LYS N . 26849 1 330 . 1 1 76 76 ILE H H 1 7.705 . . . . . . . 103 ILE HN . 26849 1 331 . 1 1 76 76 ILE C C 13 176.915 . . . . . . . 103 ILE CO . 26849 1 332 . 1 1 76 76 ILE CA C 13 65.462 . . . . . . . 103 ILE CA . 26849 1 333 . 1 1 76 76 ILE CB C 13 38.075 . . . . . . . 103 ILE CB . 26849 1 334 . 1 1 76 76 ILE N N 15 118.785 . . . . . . . 103 ILE N . 26849 1 335 . 1 1 77 77 TYR H H 1 8.237 . . . . . . . 104 TYR HN . 26849 1 336 . 1 1 77 77 TYR C C 13 175.690 . . . . . . . 104 TYR CO . 26849 1 337 . 1 1 77 77 TYR CA C 13 61.499 . . . . . . . 104 TYR CA . 26849 1 338 . 1 1 77 77 TYR CB C 13 39.092 . . . . . . . 104 TYR CB . 26849 1 339 . 1 1 77 77 TYR N N 15 120.596 . . . . . . . 104 TYR N . 26849 1 340 . 1 1 78 78 ASN H H 1 7.274 . . . . . . . 105 ASN HN . 26849 1 341 . 1 1 78 78 ASN C C 13 176.261 . . . . . . . 105 ASN CO . 26849 1 342 . 1 1 78 78 ASN CA C 13 56.020 . . . . . . . 105 ASN CA . 26849 1 343 . 1 1 78 78 ASN CB C 13 40.964 . . . . . . . 105 ASN CB . 26849 1 344 . 1 1 78 78 ASN N N 15 109.636 . . . . . . . 105 ASN N . 26849 1 345 . 1 1 79 79 ILE H H 1 7.783 . . . . . . . 106 ILE HN . 26849 1 346 . 1 1 79 79 ILE C C 13 176.343 . . . . . . . 106 ILE CO . 26849 1 347 . 1 1 79 79 ILE CA C 13 61.325 . . . . . . . 106 ILE CA . 26849 1 348 . 1 1 79 79 ILE CB C 13 38.614 . . . . . . . 106 ILE CB . 26849 1 349 . 1 1 79 79 ILE N N 15 116.613 . . . . . . . 106 ILE N . 26849 1 350 . 1 1 80 80 LEU H H 1 7.062 . . . . . . . 107 LEU HN . 26849 1 351 . 1 1 80 80 LEU C C 13 177.148 . . . . . . . 107 LEU CO . 26849 1 352 . 1 1 80 80 LEU CA C 13 54.441 . . . . . . . 107 LEU CA . 26849 1 353 . 1 1 80 80 LEU CB C 13 41.541 . . . . . . . 107 LEU CB . 26849 1 354 . 1 1 80 80 LEU N N 15 122.001 . . . . . . . 107 LEU N . 26849 1 355 . 1 1 81 81 THR H H 1 8.918 . . . . . . . 108 THR HN . 26849 1 356 . 1 1 81 81 THR C C 13 173.498 . . . . . . . 108 THR CO . 26849 1 357 . 1 1 81 81 THR CA C 13 60.471 . . . . . . . 108 THR CA . 26849 1 358 . 1 1 81 81 THR CB C 13 68.724 . . . . . . . 108 THR CB . 26849 1 359 . 1 1 81 81 THR N N 15 112.536 . . . . . . . 108 THR N . 26849 1 360 . 1 1 83 83 GLU H H 1 8.516 . . . . . . . 110 GLU HN . 26849 1 361 . 1 1 83 83 GLU C C 13 179.252 . . . . . . . 110 GLU CO . 26849 1 362 . 1 1 83 83 GLU CA C 13 60.108 . . . . . . . 110 GLU CA . 26849 1 363 . 1 1 83 83 GLU CB C 13 29.872 . . . . . . . 110 GLU CB . 26849 1 364 . 1 1 83 83 GLU N N 15 116.769 . . . . . . . 110 GLU N . 26849 1 365 . 1 1 84 84 GLN H H 1 7.627 . . . . . . . 111 GLN HN . 26849 1 366 . 1 1 84 84 GLN C C 13 178.655 . . . . . . . 111 GLN CO . 26849 1 367 . 1 1 84 84 GLN CA C 13 58.597 . . . . . . . 111 GLN CA . 26849 1 368 . 1 1 84 84 GLN CB C 13 30.940 . . . . . . . 111 GLN CB . 26849 1 369 . 1 1 84 84 GLN N N 15 120.229 . . . . . . . 111 GLN N . 26849 1 370 . 1 1 85 85 LYS H H 1 8.861 . . . . . . . 112 LYS HN . 26849 1 371 . 1 1 85 85 LYS C C 13 178.626 . . . . . . . 112 LYS CO . 26849 1 372 . 1 1 85 85 LYS CA C 13 61.224 . . . . . . . 112 LYS CA . 26849 1 373 . 1 1 85 85 LYS CB C 13 33.572 . . . . . . . 112 LYS CB . 26849 1 374 . 1 1 85 85 LYS N N 15 120.722 . . . . . . . 112 LYS N . 26849 1 375 . 1 1 86 86 LYS H H 1 7.628 . . . . . . . 113 LYS HN . 26849 1 376 . 1 1 86 86 LYS C C 13 179.498 . . . . . . . 113 LYS CO . 26849 1 377 . 1 1 86 86 LYS CA C 13 60.005 . . . . . . . 113 LYS CA . 26849 1 378 . 1 1 86 86 LYS CB C 13 29.921 . . . . . . . 113 LYS CB . 26849 1 379 . 1 1 86 86 LYS N N 15 118.011 . . . . . . . 113 LYS N . 26849 1 380 . 1 1 87 87 GLN H H 1 7.629 . . . . . . . 114 GLN HN . 26849 1 381 . 1 1 87 87 GLN C C 13 177.414 . . . . . . . 114 GLN CO . 26849 1 382 . 1 1 87 87 GLN CA C 13 58.623 . . . . . . . 114 GLN CA . 26849 1 383 . 1 1 87 87 GLN CB C 13 29.393 . . . . . . . 114 GLN CB . 26849 1 384 . 1 1 87 87 GLN N N 15 119.995 . . . . . . . 114 GLN N . 26849 1 385 . 1 1 88 88 PHE H H 1 8.972 . . . . . . . 115 PHE HN . 26849 1 386 . 1 1 88 88 PHE C C 13 178.043 . . . . . . . 115 PHE CO . 26849 1 387 . 1 1 88 88 PHE CA C 13 61.630 . . . . . . . 115 PHE CA . 26849 1 388 . 1 1 88 88 PHE CB C 13 40.389 . . . . . . . 115 PHE CB . 26849 1 389 . 1 1 88 88 PHE N N 15 122.001 . . . . . . . 115 PHE N . 26849 1 390 . 1 1 89 89 ASN H H 1 8.586 . . . . . . . 116 ASN HN . 26849 1 391 . 1 1 89 89 ASN C C 13 176.878 . . . . . . . 116 ASN CO . 26849 1 392 . 1 1 89 89 ASN CA C 13 56.849 . . . . . . . 116 ASN CA . 26849 1 393 . 1 1 89 89 ASN CB C 13 39.446 . . . . . . . 116 ASN CB . 26849 1 394 . 1 1 89 89 ASN N N 15 117.803 . . . . . . . 116 ASN N . 26849 1 395 . 1 1 90 90 ALA H H 1 8.239 . . . . . . . 117 ALA HN . 26849 1 396 . 1 1 90 90 ALA C C 13 179.454 . . . . . . . 117 ALA CO . 26849 1 397 . 1 1 90 90 ALA CA C 13 55.071 . . . . . . . 117 ALA CA . 26849 1 398 . 1 1 90 90 ALA CB C 13 18.737 . . . . . . . 117 ALA CB . 26849 1 399 . 1 1 90 90 ALA N N 15 123.662 . . . . . . . 117 ALA N . 26849 1 400 . 1 1 91 91 ASN H H 1 8.215 . . . . . . . 118 ASN HN . 26849 1 401 . 1 1 91 91 ASN C C 13 176.460 . . . . . . . 118 ASN CO . 26849 1 402 . 1 1 91 91 ASN CA C 13 54.809 . . . . . . . 118 ASN CA . 26849 1 403 . 1 1 91 91 ASN CB C 13 38.793 . . . . . . . 118 ASN CB . 26849 1 404 . 1 1 91 91 ASN N N 15 116.350 . . . . . . . 118 ASN N . 26849 1 405 . 1 1 92 92 PHE H H 1 7.492 . . . . . . . 119 PHE HN . 26849 1 406 . 1 1 92 92 PHE C C 13 176.437 . . . . . . . 119 PHE CO . 26849 1 407 . 1 1 92 92 PHE CA C 13 60.931 . . . . . . . 119 PHE CA . 26849 1 408 . 1 1 92 92 PHE CB C 13 39.449 . . . . . . . 119 PHE CB . 26849 1 409 . 1 1 92 92 PHE N N 15 120.659 . . . . . . . 119 PHE N . 26849 1 410 . 1 1 93 93 GLU H H 1 7.863 . . . . . . . 120 GLU HN . 26849 1 411 . 1 1 93 93 GLU C C 13 177.253 . . . . . . . 120 GLU CO . 26849 1 412 . 1 1 93 93 GLU CA C 13 58.148 . . . . . . . 120 GLU CA . 26849 1 413 . 1 1 93 93 GLU CB C 13 30.157 . . . . . . . 120 GLU CB . 26849 1 414 . 1 1 93 93 GLU N N 15 117.995 . . . . . . . 120 GLU N . 26849 1 415 . 1 1 94 94 LYS H H 1 7.561 . . . . . . . 121 LYS HN . 26849 1 416 . 1 1 94 94 LYS C C 13 176.395 . . . . . . . 121 LYS CO . 26849 1 417 . 1 1 94 94 LYS CA C 13 57.193 . . . . . . . 121 LYS CA . 26849 1 418 . 1 1 94 94 LYS CB C 13 33.381 . . . . . . . 121 LYS CB . 26849 1 419 . 1 1 94 94 LYS N N 15 117.816 . . . . . . . 121 LYS N . 26849 1 420 . 1 1 95 95 ARG H H 1 7.585 . . . . . . . 122 ARG HN . 26849 1 421 . 1 1 95 95 ARG C C 13 175.643 . . . . . . . 122 ARG CO . 26849 1 422 . 1 1 95 95 ARG CA C 13 56.260 . . . . . . . 122 ARG CA . 26849 1 423 . 1 1 95 95 ARG CB C 13 30.788 . . . . . . . 122 ARG CB . 26849 1 424 . 1 1 95 95 ARG N N 15 118.579 . . . . . . . 122 ARG N . 26849 1 425 . 1 1 96 96 LEU H H 1 7.795 . . . . . . . 123 LEU HN . 26849 1 426 . 1 1 96 96 LEU C C 13 176.023 . . . . . . . 123 LEU CO . 26849 1 427 . 1 1 96 96 LEU CA C 13 55.596 . . . . . . . 123 LEU CA . 26849 1 428 . 1 1 96 96 LEU CB C 13 42.675 . . . . . . . 123 LEU CB . 26849 1 429 . 1 1 96 96 LEU N N 15 122.161 . . . . . . . 123 LEU N . 26849 1 430 . 1 1 97 97 THR H H 1 7.345 . . . . . . . 124 THR HN . 26849 1 431 . 1 1 97 97 THR C C 13 178.528 . . . . . . . 124 THR CO . 26849 1 432 . 1 1 97 97 THR CA C 13 62.876 . . . . . . . 124 THR CA . 26849 1 433 . 1 1 97 97 THR CB C 13 71.448 . . . . . . . 124 THR CB . 26849 1 434 . 1 1 97 97 THR N N 15 118.240 . . . . . . . 124 THR N . 26849 1 stop_ save_