data_50914 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50914 _Entry.Title ; Backbone (NH, CA, CB) chemical shifts of free ERH-2 from C.elegans ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-04-28 _Entry.Accession_date 2021-04-28 _Entry.Last_release_date 2021-04-28 _Entry.Original_release_date 2021-04-28 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID 1 _Entry.Generated_software_label $software_1 _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 Cecilia Perez-Borrajero . . . 0000-0002-3167-7159 50914 2 Janosch Hennig . . . 0000-0001-5214-7002 50914 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50914 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 191 50914 '15N chemical shifts' 99 50914 '1H chemical shifts' 99 50914 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2021-11-09 2021-04-28 update BMRB 'update entry citation' 50914 1 . . 2021-08-28 2021-04-28 original author 'original release' 50914 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50914 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 34413138 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Structural basis of PETISCO complex assembly during piRNA biogenesis in C. elegans ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Genes Dev.' _Citation.Journal_name_full . _Citation.Journal_volume 35 _Citation.Journal_issue 17-18 _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 1304 _Citation.Page_last 1323 _Citation.Year 2021 _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 Cecilia Perez-Borrajero C. . . . 50914 1 2 Nadezda Podvalnaya N. . . . 50914 1 3 Kay Holleis K. . . . 50914 1 4 Raffael Lichtenberger R. . . . 50914 1 5 Emil Karaulanov E. . . . 50914 1 6 Bernd Simon B. . . . 50914 1 7 Jerome Basquin J. . . . 50914 1 8 Janosch Hennig J. . . . 50914 1 9 Rene Ketting R. F. . . 50914 1 10 Sebastian Falk S. . . . 50914 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50914 _Assembly.ID 1 _Assembly.Name 'ERH-2 dimer' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states yes _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 13455.30 _Assembly.Enzyme_commission_number . _Assembly.Details 'Dimer of full-length ERH-2' _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 'ERH-2, chain 1' 1 $entity_1 . . yes native yes no . . . 50914 1 2 'ERH-2, chain 2' 1 $entity_1 . . yes native yes no . . . 50914 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50914 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GHMASMSTSSHTVLLIQTSP RLDSRTWGDYESVTDALDAL CKMFEDFLSKKSAAPVTYDV SQVYEFLDKLSDVSMMIFNR ETGQYIGRTRAWIKQQVYEM MRGRCQHPEGGEKVIVGY ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states yes _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 118 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment 'ERH-2 full-length, with 5 N-terminal non-native residues' _Entity.Mutation 'N-terminal non-native tag remnants (GHMAS)' _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_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'piRNA processing, embryoogenesis' 50914 1 stop_ 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 -4 GLY . 50914 1 2 -3 HIS . 50914 1 3 -2 MET . 50914 1 4 -1 ALA . 50914 1 5 0 SER . 50914 1 6 1 MET . 50914 1 7 2 SER . 50914 1 8 3 THR . 50914 1 9 4 SER . 50914 1 10 5 SER . 50914 1 11 6 HIS . 50914 1 12 7 THR . 50914 1 13 8 VAL . 50914 1 14 9 LEU . 50914 1 15 10 LEU . 50914 1 16 11 ILE . 50914 1 17 12 GLN . 50914 1 18 13 THR . 50914 1 19 14 SER . 50914 1 20 15 PRO . 50914 1 21 16 ARG . 50914 1 22 17 LEU . 50914 1 23 18 ASP . 50914 1 24 19 SER . 50914 1 25 20 ARG . 50914 1 26 21 THR . 50914 1 27 22 TRP . 50914 1 28 23 GLY . 50914 1 29 24 ASP . 50914 1 30 25 TYR . 50914 1 31 26 GLU . 50914 1 32 27 SER . 50914 1 33 28 VAL . 50914 1 34 29 THR . 50914 1 35 30 ASP . 50914 1 36 31 ALA . 50914 1 37 32 LEU . 50914 1 38 33 ASP . 50914 1 39 34 ALA . 50914 1 40 35 LEU . 50914 1 41 36 CYS . 50914 1 42 37 LYS . 50914 1 43 38 MET . 50914 1 44 39 PHE . 50914 1 45 40 GLU . 50914 1 46 41 ASP . 50914 1 47 42 PHE . 50914 1 48 43 LEU . 50914 1 49 44 SER . 50914 1 50 45 LYS . 50914 1 51 46 LYS . 50914 1 52 47 SER . 50914 1 53 48 ALA . 50914 1 54 49 ALA . 50914 1 55 50 PRO . 50914 1 56 51 VAL . 50914 1 57 52 THR . 50914 1 58 53 TYR . 50914 1 59 54 ASP . 50914 1 60 55 VAL . 50914 1 61 56 SER . 50914 1 62 57 GLN . 50914 1 63 58 VAL . 50914 1 64 59 TYR . 50914 1 65 60 GLU . 50914 1 66 61 PHE . 50914 1 67 62 LEU . 50914 1 68 63 ASP . 50914 1 69 64 LYS . 50914 1 70 65 LEU . 50914 1 71 66 SER . 50914 1 72 67 ASP . 50914 1 73 68 VAL . 50914 1 74 69 SER . 50914 1 75 70 MET . 50914 1 76 71 MET . 50914 1 77 72 ILE . 50914 1 78 73 PHE . 50914 1 79 74 ASN . 50914 1 80 75 ARG . 50914 1 81 76 GLU . 50914 1 82 77 THR . 50914 1 83 78 GLY . 50914 1 84 79 GLN . 50914 1 85 80 TYR . 50914 1 86 81 ILE . 50914 1 87 82 GLY . 50914 1 88 83 ARG . 50914 1 89 84 THR . 50914 1 90 85 ARG . 50914 1 91 86 ALA . 50914 1 92 87 TRP . 50914 1 93 88 ILE . 50914 1 94 89 LYS . 50914 1 95 90 GLN . 50914 1 96 91 GLN . 50914 1 97 92 VAL . 50914 1 98 93 TYR . 50914 1 99 94 GLU . 50914 1 100 95 MET . 50914 1 101 96 MET . 50914 1 102 97 ARG . 50914 1 103 98 GLY . 50914 1 104 99 ARG . 50914 1 105 100 CYS . 50914 1 106 101 GLN . 50914 1 107 102 HIS . 50914 1 108 103 PRO . 50914 1 109 104 GLU . 50914 1 110 105 GLY . 50914 1 111 106 GLY . 50914 1 112 107 GLU . 50914 1 113 108 LYS . 50914 1 114 109 VAL . 50914 1 115 110 ILE . 50914 1 116 111 VAL . 50914 1 117 112 GLY . 50914 1 118 113 TYR . 50914 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 50914 1 . HIS 2 2 50914 1 . MET 3 3 50914 1 . ALA 4 4 50914 1 . SER 5 5 50914 1 . MET 6 6 50914 1 . SER 7 7 50914 1 . THR 8 8 50914 1 . SER 9 9 50914 1 . SER 10 10 50914 1 . HIS 11 11 50914 1 . THR 12 12 50914 1 . VAL 13 13 50914 1 . LEU 14 14 50914 1 . LEU 15 15 50914 1 . ILE 16 16 50914 1 . GLN 17 17 50914 1 . THR 18 18 50914 1 . SER 19 19 50914 1 . PRO 20 20 50914 1 . ARG 21 21 50914 1 . LEU 22 22 50914 1 . ASP 23 23 50914 1 . SER 24 24 50914 1 . ARG 25 25 50914 1 . THR 26 26 50914 1 . TRP 27 27 50914 1 . GLY 28 28 50914 1 . ASP 29 29 50914 1 . TYR 30 30 50914 1 . GLU 31 31 50914 1 . SER 32 32 50914 1 . VAL 33 33 50914 1 . THR 34 34 50914 1 . ASP 35 35 50914 1 . ALA 36 36 50914 1 . LEU 37 37 50914 1 . ASP 38 38 50914 1 . ALA 39 39 50914 1 . LEU 40 40 50914 1 . CYS 41 41 50914 1 . LYS 42 42 50914 1 . MET 43 43 50914 1 . PHE 44 44 50914 1 . GLU 45 45 50914 1 . ASP 46 46 50914 1 . PHE 47 47 50914 1 . LEU 48 48 50914 1 . SER 49 49 50914 1 . LYS 50 50 50914 1 . LYS 51 51 50914 1 . SER 52 52 50914 1 . ALA 53 53 50914 1 . ALA 54 54 50914 1 . PRO 55 55 50914 1 . VAL 56 56 50914 1 . THR 57 57 50914 1 . TYR 58 58 50914 1 . ASP 59 59 50914 1 . VAL 60 60 50914 1 . SER 61 61 50914 1 . GLN 62 62 50914 1 . VAL 63 63 50914 1 . TYR 64 64 50914 1 . GLU 65 65 50914 1 . PHE 66 66 50914 1 . LEU 67 67 50914 1 . ASP 68 68 50914 1 . LYS 69 69 50914 1 . LEU 70 70 50914 1 . SER 71 71 50914 1 . ASP 72 72 50914 1 . VAL 73 73 50914 1 . SER 74 74 50914 1 . MET 75 75 50914 1 . MET 76 76 50914 1 . ILE 77 77 50914 1 . PHE 78 78 50914 1 . ASN 79 79 50914 1 . ARG 80 80 50914 1 . GLU 81 81 50914 1 . THR 82 82 50914 1 . GLY 83 83 50914 1 . GLN 84 84 50914 1 . TYR 85 85 50914 1 . ILE 86 86 50914 1 . GLY 87 87 50914 1 . ARG 88 88 50914 1 . THR 89 89 50914 1 . ARG 90 90 50914 1 . ALA 91 91 50914 1 . TRP 92 92 50914 1 . ILE 93 93 50914 1 . LYS 94 94 50914 1 . GLN 95 95 50914 1 . GLN 96 96 50914 1 . VAL 97 97 50914 1 . TYR 98 98 50914 1 . GLU 99 99 50914 1 . MET 100 100 50914 1 . MET 101 101 50914 1 . ARG 102 102 50914 1 . GLY 103 103 50914 1 . ARG 104 104 50914 1 . CYS 105 105 50914 1 . GLN 106 106 50914 1 . HIS 107 107 50914 1 . PRO 108 108 50914 1 . GLU 109 109 50914 1 . GLY 110 110 50914 1 . GLY 111 111 50914 1 . GLU 112 112 50914 1 . LYS 113 113 50914 1 . VAL 114 114 50914 1 . ILE 115 115 50914 1 . VAL 116 116 50914 1 . GLY 117 117 50914 1 . TYR 118 118 50914 1 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 50914 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 6239 organism . 'Caenorhabditis elegans' 'C. elegans' . . Eukaryota Metazoa Caenorhabditis elegans . . . . . . . . . . . . . 50914 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 50914 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli 'BL21 DE3' . . plasmid . . pET28a . . . 50914 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50914 _Sample.ID 1 _Sample.Name 'Triply labeled ERH-2' _Sample.Type solution _Sample.Sub_type . _Sample.Details '50 mM Tris, 250 mM NaCl, 1 mM TCEP' _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 ERH-2 '[U-100% 13C; U-100% 15N; U-80% 2H]' . . 1 $entity_1 . . 600 . . uM 50 . . . 50914 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 50914 _Sample_condition_list.ID 1 _Sample_condition_list.Name Standard _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.25 . M 50914 1 pH 7.42 . pH 50914 1 pressure 1 . atm 50914 1 temperature 298 . K 50914 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50914 _Software.ID 1 _Software.Type . _Software.Name CARA _Software.Version 1.9.1.7 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 50914 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 50914 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker Avance III' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 50914 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N TROSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50914 1 2 '3D HNCA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50914 1 3 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50914 1 4 '3D HN(CO)CACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50914 1 5 '3D HN(CO)CA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50914 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 50914 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name N/A _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 na 'methyl carbons' . . . . ppm 0 na indirect 1 . . . . . 50914 1 H 1 na nitrogen . . . . ppm 0 na indirect 1 . . . . . 50914 1 N 15 na nitrogen . . . . ppm 0 na indirect 1 . . . . . 50914 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 50914 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'Unbound ERH-2' _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 $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N TROSY' . . . 50914 1 2 '3D HNCA' . . . 50914 1 3 '3D HNCACB' . . . 50914 1 4 '3D HN(CO)CACB' . . . 50914 1 5 '3D HN(CO)CA' . . . 50914 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 $software_1 . . 50914 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 10 10 SER H H 1 8.330 0.000 . . . . . . . 5 S H . 50914 1 2 . 1 . 1 10 10 SER CA C 13 57.133 0.000 . . . . . . . 5 S CA . 50914 1 3 . 1 . 1 10 10 SER CB C 13 63.724 0.000 . . . . . . . 5 S CB . 50914 1 4 . 1 . 1 10 10 SER N N 15 119.124 0.000 . . . . . . . 5 S N . 50914 1 5 . 1 . 1 11 11 HIS H H 1 8.233 0.000 . . . . . . . 6 H H . 50914 1 6 . 1 . 1 11 11 HIS CA C 13 57.312 0.000 . . . . . . . 6 H CA . 50914 1 7 . 1 . 1 11 11 HIS CB C 13 30.676 0.000 . . . . . . . 6 H CB . 50914 1 8 . 1 . 1 11 11 HIS N N 15 124.721 0.000 . . . . . . . 6 H N . 50914 1 9 . 1 . 1 12 12 THR H H 1 8.561 0.000 . . . . . . . 7 T H . 50914 1 10 . 1 . 1 12 12 THR CA C 13 61.635 0.000 . . . . . . . 7 T CA . 50914 1 11 . 1 . 1 12 12 THR CB C 13 72.207 0.000 . . . . . . . 7 T CB . 50914 1 12 . 1 . 1 12 12 THR N N 15 124.225 0.000 . . . . . . . 7 T N . 50914 1 13 . 1 . 1 13 13 VAL H H 1 9.115 0.000 . . . . . . . 8 V H . 50914 1 14 . 1 . 1 13 13 VAL CA C 13 60.264 0.000 . . . . . . . 8 V CA . 50914 1 15 . 1 . 1 13 13 VAL CB C 13 32.828 0.000 . . . . . . . 8 V CB . 50914 1 16 . 1 . 1 13 13 VAL N N 15 126.334 0.000 . . . . . . . 8 V N . 50914 1 17 . 1 . 1 14 14 LEU H H 1 9.050 0.000 . . . . . . . 9 L H . 50914 1 18 . 1 . 1 14 14 LEU CA C 13 53.108 0.000 . . . . . . . 9 L CA . 50914 1 19 . 1 . 1 14 14 LEU CB C 13 45.047 0.000 . . . . . . . 9 L CB . 50914 1 20 . 1 . 1 14 14 LEU N N 15 130.283 0.000 . . . . . . . 9 L N . 50914 1 21 . 1 . 1 15 15 LEU H H 1 8.654 0.000 . . . . . . . 10 L H . 50914 1 22 . 1 . 1 15 15 LEU CA C 13 53.913 0.000 . . . . . . . 10 L CA . 50914 1 23 . 1 . 1 15 15 LEU CB C 13 39.971 0.000 . . . . . . . 10 L CB . 50914 1 24 . 1 . 1 15 15 LEU N N 15 127.253 0.000 . . . . . . . 10 L N . 50914 1 25 . 1 . 1 16 16 ILE H H 1 8.595 0.000 . . . . . . . 11 I H . 50914 1 26 . 1 . 1 16 16 ILE CA C 13 59.310 0.000 . . . . . . . 11 I CA . 50914 1 27 . 1 . 1 16 16 ILE CB C 13 42.261 0.000 . . . . . . . 11 I CB . 50914 1 28 . 1 . 1 16 16 ILE N N 15 118.629 0.000 . . . . . . . 11 I N . 50914 1 29 . 1 . 1 17 17 GLN H H 1 8.665 0.000 . . . . . . . 12 Q H . 50914 1 30 . 1 . 1 17 17 GLN CA C 13 55.702 0.000 . . . . . . . 12 Q CA . 50914 1 31 . 1 . 1 17 17 GLN CB C 13 30.232 0.000 . . . . . . . 12 Q CB . 50914 1 32 . 1 . 1 17 17 GLN N N 15 127.976 0.000 . . . . . . . 12 Q N . 50914 1 33 . 1 . 1 18 18 THR H H 1 7.541 0.000 . . . . . . . 13 T H . 50914 1 34 . 1 . 1 18 18 THR CA C 13 64.558 0.000 . . . . . . . 13 T CA . 50914 1 35 . 1 . 1 18 18 THR CB C 13 67.966 0.000 . . . . . . . 13 T CB . 50914 1 36 . 1 . 1 18 18 THR N N 15 117.829 0.000 . . . . . . . 13 T N . 50914 1 37 . 1 . 1 19 19 SER H H 1 9.075 0.000 . . . . . . . 14 S H . 50914 1 38 . 1 . 1 19 19 SER CA C 13 56.149 0.000 . . . . . . . 14 S CA . 50914 1 39 . 1 . 1 19 19 SER CB C 13 64.498 0.000 . . . . . . . 14 S CB . 50914 1 40 . 1 . 1 19 19 SER N N 15 122.568 0.000 . . . . . . . 14 S N . 50914 1 41 . 1 . 1 21 21 ARG H H 1 7.598 0.000 . . . . . . . 16 R H . 50914 1 42 . 1 . 1 21 21 ARG CA C 13 55.404 0.000 . . . . . . . 16 R CA . 50914 1 43 . 1 . 1 21 21 ARG CB C 13 29.726 0.000 . . . . . . . 16 R CB . 50914 1 44 . 1 . 1 21 21 ARG N N 15 116.062 0.000 . . . . . . . 16 R N . 50914 1 45 . 1 . 1 23 23 ASP H H 1 8.054 0.000 . . . . . . . 18 D H . 50914 1 46 . 1 . 1 23 23 ASP CA C 13 53.764 0.000 . . . . . . . 18 D CA . 50914 1 47 . 1 . 1 23 23 ASP CB C 13 38.146 0.000 . . . . . . . 18 D CB . 50914 1 48 . 1 . 1 23 23 ASP N N 15 115.775 0.000 . . . . . . . 18 D N . 50914 1 49 . 1 . 1 24 24 SER H H 1 7.719 0.000 . . . . . . . 19 S H . 50914 1 50 . 1 . 1 24 24 SER CA C 13 58.385 0.000 . . . . . . . 19 S CA . 50914 1 51 . 1 . 1 24 24 SER CB C 13 63.154 0.000 . . . . . . . 19 S CB . 50914 1 52 . 1 . 1 24 24 SER N N 15 115.985 0.000 . . . . . . . 19 S N . 50914 1 53 . 1 . 1 25 25 ARG H H 1 7.258 0.000 . . . . . . . 20 R H . 50914 1 54 . 1 . 1 25 25 ARG CA C 13 56.388 0.000 . . . . . . . 20 R CA . 50914 1 55 . 1 . 1 25 25 ARG CB C 13 29.093 0.000 . . . . . . . 20 R CB . 50914 1 56 . 1 . 1 25 25 ARG N N 15 123.904 0.000 . . . . . . . 20 R N . 50914 1 57 . 1 . 1 26 26 THR H H 1 9.162 0.000 . . . . . . . 21 T H . 50914 1 58 . 1 . 1 26 26 THR CA C 13 60.502 0.000 . . . . . . . 21 T CA . 50914 1 59 . 1 . 1 26 26 THR CB C 13 69.548 0.000 . . . . . . . 21 T CB . 50914 1 60 . 1 . 1 26 26 THR N N 15 118.478 0.000 . . . . . . . 21 T N . 50914 1 61 . 1 . 1 27 27 TRP H H 1 7.411 0.000 . . . . . . . 22 W H . 50914 1 62 . 1 . 1 27 27 TRP CA C 13 53.585 0.000 . . . . . . . 22 W CA . 50914 1 63 . 1 . 1 27 27 TRP CB C 13 31.815 0.000 . . . . . . . 22 W CB . 50914 1 64 . 1 . 1 27 27 TRP N N 15 118.604 0.000 . . . . . . . 22 W N . 50914 1 65 . 1 . 1 28 28 GLY H H 1 8.852 0.000 . . . . . . . 23 G H . 50914 1 66 . 1 . 1 28 28 GLY CA C 13 44.163 0.000 . . . . . . . 23 G CA . 50914 1 67 . 1 . 1 28 28 GLY N N 15 105.275 0.000 . . . . . . . 23 G N . 50914 1 68 . 1 . 1 29 29 ASP H H 1 7.758 0.000 . . . . . . . 24 D H . 50914 1 69 . 1 . 1 29 29 ASP CA C 13 52.213 0.000 . . . . . . . 24 D CA . 50914 1 70 . 1 . 1 29 29 ASP CB C 13 43.211 0.000 . . . . . . . 24 D CB . 50914 1 71 . 1 . 1 29 29 ASP N N 15 121.055 0.000 . . . . . . . 24 D N . 50914 1 72 . 1 . 1 30 30 TYR H H 1 8.971 0.000 . . . . . . . 25 Y H . 50914 1 73 . 1 . 1 30 30 TYR CA C 13 56.954 0.000 . . . . . . . 25 Y CA . 50914 1 74 . 1 . 1 30 30 TYR CB C 13 42.451 0.000 . . . . . . . 25 Y CB . 50914 1 75 . 1 . 1 30 30 TYR N N 15 119.179 0.000 . . . . . . . 25 Y N . 50914 1 76 . 1 . 1 31 31 GLU H H 1 9.543 0.000 . . . . . . . 26 E H . 50914 1 77 . 1 . 1 31 31 GLU CA C 13 56.924 0.000 . . . . . . . 26 E CA . 50914 1 78 . 1 . 1 31 31 GLU CB C 13 29.346 0.000 . . . . . . . 26 E CB . 50914 1 79 . 1 . 1 31 31 GLU N N 15 119.867 0.000 . . . . . . . 26 E N . 50914 1 80 . 1 . 1 32 32 SER H H 1 7.433 0.000 . . . . . . . 27 S H . 50914 1 81 . 1 . 1 32 32 SER CA C 13 55.881 0.000 . . . . . . . 27 S CA . 50914 1 82 . 1 . 1 32 32 SER CB C 13 66.320 0.000 . . . . . . . 27 S CB . 50914 1 83 . 1 . 1 32 32 SER N N 15 108.360 0.000 . . . . . . . 27 S N . 50914 1 84 . 1 . 1 33 33 VAL H H 1 8.678 0.000 . . . . . . . 28 V H . 50914 1 85 . 1 . 1 33 33 VAL CA C 13 65.184 0.000 . . . . . . . 28 V CA . 50914 1 86 . 1 . 1 33 33 VAL CB C 13 30.929 0.000 . . . . . . . 28 V CB . 50914 1 87 . 1 . 1 33 33 VAL N N 15 122.617 0.000 . . . . . . . 28 V N . 50914 1 88 . 1 . 1 34 34 THR H H 1 7.654 0.000 . . . . . . . 29 T H . 50914 1 89 . 1 . 1 34 34 THR CA C 13 65.869 0.000 . . . . . . . 29 T CA . 50914 1 90 . 1 . 1 34 34 THR CB C 13 67.396 0.000 . . . . . . . 29 T CB . 50914 1 91 . 1 . 1 34 34 THR N N 15 114.254 0.000 . . . . . . . 29 T N . 50914 1 92 . 1 . 1 35 35 ASP H H 1 7.684 0.000 . . . . . . . 30 D H . 50914 1 93 . 1 . 1 35 35 ASP CA C 13 56.835 0.000 . . . . . . . 30 D CA . 50914 1 94 . 1 . 1 35 35 ASP CB C 13 39.729 0.000 . . . . . . . 30 D CB . 50914 1 95 . 1 . 1 35 35 ASP N N 15 121.328 0.000 . . . . . . . 30 D N . 50914 1 96 . 1 . 1 36 36 ALA H H 1 7.178 0.000 . . . . . . . 31 A H . 50914 1 97 . 1 . 1 36 36 ALA CA C 13 53.764 0.000 . . . . . . . 31 A CA . 50914 1 98 . 1 . 1 36 36 ALA CB C 13 18.457 0.000 . . . . . . . 31 A CB . 50914 1 99 . 1 . 1 36 36 ALA N N 15 124.525 0.000 . . . . . . . 31 A N . 50914 1 100 . 1 . 1 37 37 LEU H H 1 8.214 0.000 . . . . . . . 32 L H . 50914 1 101 . 1 . 1 37 37 LEU CA C 13 57.074 0.000 . . . . . . . 32 L CA . 50914 1 102 . 1 . 1 37 37 LEU CB C 13 40.299 0.000 . . . . . . . 32 L CB . 50914 1 103 . 1 . 1 37 37 LEU N N 15 117.565 0.000 . . . . . . . 32 L N . 50914 1 104 . 1 . 1 38 38 ASP H H 1 8.463 0.000 . . . . . . . 33 D H . 50914 1 105 . 1 . 1 38 38 ASP CA C 13 57.163 0.000 . . . . . . . 33 D CA . 50914 1 106 . 1 . 1 38 38 ASP CB C 13 40.299 0.000 . . . . . . . 33 D CB . 50914 1 107 . 1 . 1 38 38 ASP N N 15 120.549 0.000 . . . . . . . 33 D N . 50914 1 108 . 1 . 1 39 39 ALA H H 1 7.464 0.000 . . . . . . . 34 A H . 50914 1 109 . 1 . 1 39 39 ALA CA C 13 54.718 0.000 . . . . . . . 34 A CA . 50914 1 110 . 1 . 1 39 39 ALA CB C 13 16.874 0.000 . . . . . . . 34 A CB . 50914 1 111 . 1 . 1 39 39 ALA N N 15 122.130 0.000 . . . . . . . 34 A N . 50914 1 112 . 1 . 1 41 41 CYS H H 1 8.026 0.000 . . . . . . . 36 C H . 50914 1 113 . 1 . 1 41 41 CYS CA C 13 64.051 0.000 . . . . . . . 36 C CA . 50914 1 114 . 1 . 1 41 41 CYS CB C 13 25.484 0.000 . . . . . . . 36 C CB . 50914 1 115 . 1 . 1 41 41 CYS N N 15 118.442 0.000 . . . . . . . 36 C N . 50914 1 116 . 1 . 1 42 42 LYS H H 1 8.316 0.000 . . . . . . . 37 K H . 50914 1 117 . 1 . 1 42 42 LYS CA C 13 58.505 0.000 . . . . . . . 37 K CA . 50914 1 118 . 1 . 1 42 42 LYS CB C 13 30.676 0.000 . . . . . . . 37 K CB . 50914 1 119 . 1 . 1 42 42 LYS N N 15 120.956 0.000 . . . . . . . 37 K N . 50914 1 120 . 1 . 1 43 43 MET H H 1 7.827 0.000 . . . . . . . 38 M H . 50914 1 121 . 1 . 1 43 43 MET CA C 13 58.743 0.000 . . . . . . . 38 M CA . 50914 1 122 . 1 . 1 43 43 MET CB C 13 31.752 0.000 . . . . . . . 38 M CB . 50914 1 123 . 1 . 1 43 43 MET N N 15 120.285 0.000 . . . . . . . 38 M N . 50914 1 124 . 1 . 1 44 44 PHE H H 1 7.667 0.000 . . . . . . . 39 F H . 50914 1 125 . 1 . 1 44 44 PHE CA C 13 59.041 0.000 . . . . . . . 39 F CA . 50914 1 126 . 1 . 1 44 44 PHE CB C 13 36.564 0.000 . . . . . . . 39 F CB . 50914 1 127 . 1 . 1 44 44 PHE N N 15 122.153 0.000 . . . . . . . 39 F N . 50914 1 128 . 1 . 1 45 45 GLU H H 1 8.172 0.000 . . . . . . . 40 E H . 50914 1 129 . 1 . 1 45 45 GLU CA C 13 59.250 0.000 . . . . . . . 40 E CA . 50914 1 130 . 1 . 1 45 45 GLU CB C 13 28.017 0.000 . . . . . . . 40 E CB . 50914 1 131 . 1 . 1 45 45 GLU N N 15 120.164 0.000 . . . . . . . 40 E N . 50914 1 132 . 1 . 1 46 46 ASP H H 1 8.172 0.000 . . . . . . . 41 D H . 50914 1 133 . 1 . 1 46 46 ASP CA C 13 56.656 0.000 . . . . . . . 41 D CA . 50914 1 134 . 1 . 1 46 46 ASP CB C 13 39.729 0.000 . . . . . . . 41 D CB . 50914 1 135 . 1 . 1 46 46 ASP N N 15 120.651 0.000 . . . . . . . 41 D N . 50914 1 136 . 1 . 1 47 47 PHE H H 1 7.552 0.000 . . . . . . . 42 F H . 50914 1 137 . 1 . 1 47 47 PHE CA C 13 59.966 0.000 . . . . . . . 42 F CA . 50914 1 138 . 1 . 1 47 47 PHE CB C 13 37.640 0.000 . . . . . . . 42 F CB . 50914 1 139 . 1 . 1 47 47 PHE N N 15 122.480 0.000 . . . . . . . 42 F N . 50914 1 140 . 1 . 1 48 48 LEU H H 1 7.952 0.000 . . . . . . . 43 L H . 50914 1 141 . 1 . 1 48 48 LEU CA C 13 56.328 0.000 . . . . . . . 43 L CA . 50914 1 142 . 1 . 1 48 48 LEU CB C 13 40.425 0.000 . . . . . . . 43 L CB . 50914 1 143 . 1 . 1 48 48 LEU N N 15 120.661 0.000 . . . . . . . 43 L N . 50914 1 144 . 1 . 1 49 49 SER H H 1 7.922 0.000 . . . . . . . 44 S H . 50914 1 145 . 1 . 1 49 49 SER CA C 13 59.787 0.000 . . . . . . . 44 S CA . 50914 1 146 . 1 . 1 49 49 SER CB C 13 62.078 0.000 . . . . . . . 44 S CB . 50914 1 147 . 1 . 1 49 49 SER N N 15 114.474 0.000 . . . . . . . 44 S N . 50914 1 148 . 1 . 1 50 50 LYS H H 1 7.331 0.000 . . . . . . . 45 K H . 50914 1 149 . 1 . 1 50 50 LYS CA C 13 56.656 0.000 . . . . . . . 45 K CA . 50914 1 150 . 1 . 1 50 50 LYS CB C 13 31.245 0.000 . . . . . . . 45 K CB . 50914 1 151 . 1 . 1 50 50 LYS N N 15 120.373 0.000 . . . . . . . 45 K N . 50914 1 152 . 1 . 1 51 51 LYS H H 1 7.505 0.000 . . . . . . . 46 K H . 50914 1 153 . 1 . 1 51 51 LYS CA C 13 56.030 0.000 . . . . . . . 46 K CA . 50914 1 154 . 1 . 1 51 51 LYS CB C 13 31.309 0.000 . . . . . . . 46 K CB . 50914 1 155 . 1 . 1 51 51 LYS N N 15 118.616 0.000 . . . . . . . 46 K N . 50914 1 156 . 1 . 1 53 53 ALA H H 1 7.985 0.000 . . . . . . . 48 A H . 50914 1 157 . 1 . 1 53 53 ALA CA C 13 51.319 0.000 . . . . . . . 48 A CA . 50914 1 158 . 1 . 1 53 53 ALA CB C 13 18.457 0.000 . . . . . . . 48 A CB . 50914 1 159 . 1 . 1 53 53 ALA N N 15 125.190 0.000 . . . . . . . 48 A N . 50914 1 160 . 1 . 1 54 54 ALA H H 1 8.007 0.000 . . . . . . . 49 A H . 50914 1 161 . 1 . 1 54 54 ALA CA C 13 49.768 0.000 . . . . . . . 49 A CA . 50914 1 162 . 1 . 1 54 54 ALA CB C 13 17.380 0.000 . . . . . . . 49 A CB . 50914 1 163 . 1 . 1 54 54 ALA N N 15 123.201 0.000 . . . . . . . 49 A N . 50914 1 164 . 1 . 1 56 56 VAL H H 1 8.147 0.000 . . . . . . . 51 V H . 50914 1 165 . 1 . 1 56 56 VAL CA C 13 61.457 0.000 . . . . . . . 51 V CA . 50914 1 166 . 1 . 1 56 56 VAL CB C 13 32.322 0.000 . . . . . . . 51 V CB . 50914 1 167 . 1 . 1 56 56 VAL N N 15 120.405 0.000 . . . . . . . 51 V N . 50914 1 168 . 1 . 1 57 57 THR H H 1 7.812 0.000 . . . . . . . 52 T H . 50914 1 169 . 1 . 1 57 57 THR CA C 13 60.353 0.000 . . . . . . . 52 T CA . 50914 1 170 . 1 . 1 57 57 THR CB C 13 69.537 0.000 . . . . . . . 52 T CB . 50914 1 171 . 1 . 1 57 57 THR N N 15 116.874 0.000 . . . . . . . 52 T N . 50914 1 172 . 1 . 1 58 58 TYR H H 1 7.770 0.000 . . . . . . . 53 Y H . 50914 1 173 . 1 . 1 58 58 TYR CA C 13 56.030 0.000 . . . . . . . 53 Y CA . 50914 1 174 . 1 . 1 58 58 TYR CB C 13 38.526 0.000 . . . . . . . 53 Y CB . 50914 1 175 . 1 . 1 58 58 TYR N N 15 119.984 0.000 . . . . . . . 53 Y N . 50914 1 176 . 1 . 1 59 59 ASP H H 1 8.148 0.000 . . . . . . . 54 D H . 50914 1 177 . 1 . 1 59 59 ASP CA C 13 51.885 0.000 . . . . . . . 54 D CA . 50914 1 178 . 1 . 1 59 59 ASP CB C 13 42.958 0.000 . . . . . . . 54 D CB . 50914 1 179 . 1 . 1 59 59 ASP N N 15 120.618 0.000 . . . . . . . 54 D N . 50914 1 180 . 1 . 1 60 60 VAL H H 1 8.439 0.000 . . . . . . . 55 V H . 50914 1 181 . 1 . 1 60 60 VAL CA C 13 64.558 0.000 . . . . . . . 55 V CA . 50914 1 182 . 1 . 1 60 60 VAL CB C 13 30.169 0.000 . . . . . . . 55 V CB . 50914 1 183 . 1 . 1 60 60 VAL N N 15 122.038 0.000 . . . . . . . 55 V N . 50914 1 184 . 1 . 1 61 61 SER H H 1 8.209 0.000 . . . . . . . 56 S H . 50914 1 185 . 1 . 1 61 61 SER CA C 13 61.218 0.000 . . . . . . . 56 S CA . 50914 1 186 . 1 . 1 61 61 SER CB C 13 62.141 0.000 . . . . . . . 56 S CB . 50914 1 187 . 1 . 1 61 61 SER N N 15 116.858 0.000 . . . . . . . 56 S N . 50914 1 188 . 1 . 1 62 62 GLN H H 1 7.828 0.000 . . . . . . . 57 Q H . 50914 1 189 . 1 . 1 62 62 GLN CA C 13 58.177 0.000 . . . . . . . 57 Q CA . 50914 1 190 . 1 . 1 62 62 GLN CB C 13 28.586 0.000 . . . . . . . 57 Q CB . 50914 1 191 . 1 . 1 62 62 GLN N N 15 121.727 0.000 . . . . . . . 57 Q N . 50914 1 192 . 1 . 1 63 63 VAL H H 1 7.360 0.000 . . . . . . . 58 V H . 50914 1 193 . 1 . 1 63 63 VAL CA C 13 64.826 0.000 . . . . . . . 58 V CA . 50914 1 194 . 1 . 1 63 63 VAL CB C 13 29.853 0.000 . . . . . . . 58 V CB . 50914 1 195 . 1 . 1 63 63 VAL N N 15 121.492 0.000 . . . . . . . 58 V N . 50914 1 196 . 1 . 1 64 64 TYR H H 1 8.009 0.000 . . . . . . . 59 Y H . 50914 1 197 . 1 . 1 64 64 TYR CA C 13 58.564 0.000 . . . . . . . 59 Y CA . 50914 1 198 . 1 . 1 64 64 TYR CB C 13 34.981 0.000 . . . . . . . 59 Y CB . 50914 1 199 . 1 . 1 64 64 TYR N N 15 119.695 0.000 . . . . . . . 59 Y N . 50914 1 200 . 1 . 1 65 65 GLU H H 1 7.470 0.000 . . . . . . . 60 E H . 50914 1 201 . 1 . 1 65 65 GLU CA C 13 58.803 0.000 . . . . . . . 60 E CA . 50914 1 202 . 1 . 1 65 65 GLU CB C 13 28.586 0.000 . . . . . . . 60 E CB . 50914 1 203 . 1 . 1 65 65 GLU N N 15 117.954 0.000 . . . . . . . 60 E N . 50914 1 204 . 1 . 1 66 66 PHE H H 1 7.370 0.000 . . . . . . . 61 F H . 50914 1 205 . 1 . 1 66 66 PHE CA C 13 59.906 0.000 . . . . . . . 61 F CA . 50914 1 206 . 1 . 1 66 66 PHE CB C 13 38.653 0.000 . . . . . . . 61 F CB . 50914 1 207 . 1 . 1 66 66 PHE N N 15 119.193 0.000 . . . . . . . 61 F N . 50914 1 208 . 1 . 1 67 67 LEU H H 1 8.042 0.000 . . . . . . . 62 L H . 50914 1 209 . 1 . 1 67 67 LEU CA C 13 56.656 0.000 . . . . . . . 62 L CA . 50914 1 210 . 1 . 1 67 67 LEU CB C 13 40.299 0.000 . . . . . . . 62 L CB . 50914 1 211 . 1 . 1 67 67 LEU N N 15 117.902 0.000 . . . . . . . 62 L N . 50914 1 212 . 1 . 1 68 68 ASP H H 1 8.275 0.000 . . . . . . . 63 D H . 50914 1 213 . 1 . 1 68 68 ASP CA C 13 56.030 0.000 . . . . . . . 63 D CA . 50914 1 214 . 1 . 1 68 68 ASP CB C 13 39.223 0.000 . . . . . . . 63 D CB . 50914 1 215 . 1 . 1 68 68 ASP N N 15 119.063 0.000 . . . . . . . 63 D N . 50914 1 216 . 1 . 1 69 69 LYS H H 1 7.350 0.000 . . . . . . . 64 K H . 50914 1 217 . 1 . 1 69 69 LYS CA C 13 56.298 0.000 . . . . . . . 64 K CA . 50914 1 218 . 1 . 1 69 69 LYS CB C 13 31.245 0.000 . . . . . . . 64 K CB . 50914 1 219 . 1 . 1 69 69 LYS N N 15 118.860 0.000 . . . . . . . 64 K N . 50914 1 220 . 1 . 1 70 70 LEU H H 1 6.657 0.000 . . . . . . . 65 L H . 50914 1 221 . 1 . 1 70 70 LEU CA C 13 54.450 0.000 . . . . . . . 65 L CA . 50914 1 222 . 1 . 1 70 70 LEU CB C 13 39.729 0.000 . . . . . . . 65 L CB . 50914 1 223 . 1 . 1 70 70 LEU N N 15 119.425 0.000 . . . . . . . 65 L N . 50914 1 224 . 1 . 1 71 71 SER H H 1 7.299 0.000 . . . . . . . 66 S H . 50914 1 225 . 1 . 1 71 71 SER CA C 13 62.858 0.000 . . . . . . . 66 S CA . 50914 1 226 . 1 . 1 71 71 SER CB C 13 62.078 0.000 . . . . . . . 66 S CB . 50914 1 227 . 1 . 1 71 71 SER N N 15 121.622 0.000 . . . . . . . 66 S N . 50914 1 228 . 1 . 1 72 72 ASP H H 1 8.167 0.000 . . . . . . . 67 D H . 50914 1 229 . 1 . 1 72 72 ASP CA C 13 53.973 0.000 . . . . . . . 67 D CA . 50914 1 230 . 1 . 1 72 72 ASP CB C 13 43.464 0.000 . . . . . . . 67 D CB . 50914 1 231 . 1 . 1 72 72 ASP N N 15 117.167 0.000 . . . . . . . 67 D N . 50914 1 232 . 1 . 1 73 73 VAL H H 1 7.919 0.000 . . . . . . . 68 V H . 50914 1 233 . 1 . 1 73 73 VAL CA C 13 60.055 0.000 . . . . . . . 68 V CA . 50914 1 234 . 1 . 1 73 73 VAL CB C 13 31.435 0.000 . . . . . . . 68 V CB . 50914 1 235 . 1 . 1 73 73 VAL N N 15 121.213 0.000 . . . . . . . 68 V N . 50914 1 236 . 1 . 1 74 74 SER H H 1 8.800 0.000 . . . . . . . 69 S H . 50914 1 237 . 1 . 1 74 74 SER CA C 13 57.610 0.000 . . . . . . . 69 S CA . 50914 1 238 . 1 . 1 74 74 SER CB C 13 64.230 0.000 . . . . . . . 69 S CB . 50914 1 239 . 1 . 1 74 74 SER N N 15 120.342 0.000 . . . . . . . 69 S N . 50914 1 240 . 1 . 1 75 75 MET H H 1 8.423 0.000 . . . . . . . 70 M H . 50914 1 241 . 1 . 1 75 75 MET CA C 13 53.764 0.000 . . . . . . . 70 M CA . 50914 1 242 . 1 . 1 75 75 MET CB C 13 37.133 0.000 . . . . . . . 70 M CB . 50914 1 243 . 1 . 1 75 75 MET N N 15 117.552 0.000 . . . . . . . 70 M N . 50914 1 244 . 1 . 1 76 76 MET H H 1 8.916 0.000 . . . . . . . 71 M H . 50914 1 245 . 1 . 1 76 76 MET CA C 13 53.078 0.000 . . . . . . . 71 M CA . 50914 1 246 . 1 . 1 76 76 MET CB C 13 33.018 0.000 . . . . . . . 71 M CB . 50914 1 247 . 1 . 1 76 76 MET N N 15 121.575 0.000 . . . . . . . 71 M N . 50914 1 248 . 1 . 1 77 77 ILE H H 1 9.108 0.000 . . . . . . . 72 I H . 50914 1 249 . 1 . 1 77 77 ILE CA C 13 60.353 0.000 . . . . . . . 72 I CA . 50914 1 250 . 1 . 1 77 77 ILE CB C 13 40.299 0.000 . . . . . . . 72 I CB . 50914 1 251 . 1 . 1 77 77 ILE N N 15 124.877 0.000 . . . . . . . 72 I N . 50914 1 252 . 1 . 1 78 78 PHE H H 1 9.131 0.000 . . . . . . . 73 F H . 50914 1 253 . 1 . 1 78 78 PHE CA C 13 59.578 0.000 . . . . . . . 73 F CA . 50914 1 254 . 1 . 1 78 78 PHE CB C 13 39.223 0.000 . . . . . . . 73 F CB . 50914 1 255 . 1 . 1 78 78 PHE N N 15 131.424 0.000 . . . . . . . 73 F N . 50914 1 256 . 1 . 1 79 79 ASN H H 1 8.072 0.000 . . . . . . . 74 N H . 50914 1 257 . 1 . 1 79 79 ASN CA C 13 50.573 0.000 . . . . . . . 74 N CA . 50914 1 258 . 1 . 1 79 79 ASN CB C 13 38.210 0.000 . . . . . . . 74 N CB . 50914 1 259 . 1 . 1 79 79 ASN N N 15 127.182 0.000 . . . . . . . 74 N N . 50914 1 260 . 1 . 1 80 80 ARG H H 1 8.691 0.000 . . . . . . . 75 R H . 50914 1 261 . 1 . 1 80 80 ARG CA C 13 57.998 0.000 . . . . . . . 75 R CA . 50914 1 262 . 1 . 1 80 80 ARG CB C 13 28.586 0.000 . . . . . . . 75 R CB . 50914 1 263 . 1 . 1 80 80 ARG N N 15 124.904 0.000 . . . . . . . 75 R N . 50914 1 264 . 1 . 1 81 81 GLU H H 1 8.008 0.000 . . . . . . . 76 E H . 50914 1 265 . 1 . 1 81 81 GLU CA C 13 58.415 0.000 . . . . . . . 76 E CA . 50914 1 266 . 1 . 1 81 81 GLU CB C 13 28.586 0.000 . . . . . . . 76 E CB . 50914 1 267 . 1 . 1 81 81 GLU N N 15 117.214 0.000 . . . . . . . 76 E N . 50914 1 268 . 1 . 1 82 82 THR H H 1 6.957 0.000 . . . . . . . 77 T H . 50914 1 269 . 1 . 1 82 82 THR CA C 13 60.294 0.000 . . . . . . . 77 T CA . 50914 1 270 . 1 . 1 82 82 THR CB C 13 69.548 0.000 . . . . . . . 77 T CB . 50914 1 271 . 1 . 1 82 82 THR N N 15 105.025 0.000 . . . . . . . 77 T N . 50914 1 272 . 1 . 1 83 83 GLY H H 1 8.201 0.000 . . . . . . . 78 G H . 50914 1 273 . 1 . 1 83 83 GLY CA C 13 45.743 0.000 . . . . . . . 78 G CA . 50914 1 274 . 1 . 1 83 83 GLY N N 15 112.101 0.000 . . . . . . . 78 G N . 50914 1 275 . 1 . 1 84 84 GLN H H 1 7.210 0.000 . . . . . . . 79 Q H . 50914 1 276 . 1 . 1 84 84 GLN CA C 13 53.525 0.000 . . . . . . . 79 Q CA . 50914 1 277 . 1 . 1 84 84 GLN CB C 13 30.929 0.000 . . . . . . . 79 Q CB . 50914 1 278 . 1 . 1 84 84 GLN N N 15 120.499 0.000 . . . . . . . 79 Q N . 50914 1 279 . 1 . 1 85 85 TYR H H 1 9.895 0.000 . . . . . . . 80 Y H . 50914 1 280 . 1 . 1 85 85 TYR CA C 13 57.044 0.000 . . . . . . . 80 Y CA . 50914 1 281 . 1 . 1 85 85 TYR CB C 13 39.729 0.000 . . . . . . . 80 Y CB . 50914 1 282 . 1 . 1 85 85 TYR N N 15 117.214 0.000 . . . . . . . 80 Y N . 50914 1 283 . 1 . 1 86 86 ILE H H 1 9.065 0.000 . . . . . . . 81 I H . 50914 1 284 . 1 . 1 86 86 ILE CA C 13 59.966 0.000 . . . . . . . 81 I CA . 50914 1 285 . 1 . 1 86 86 ILE CB C 13 38.716 0.000 . . . . . . . 81 I CB . 50914 1 286 . 1 . 1 86 86 ILE N N 15 123.470 0.000 . . . . . . . 81 I N . 50914 1 287 . 1 . 1 87 87 GLY H H 1 9.007 0.000 . . . . . . . 82 G H . 50914 1 288 . 1 . 1 87 87 GLY CA C 13 44.759 0.000 . . . . . . . 82 G CA . 50914 1 289 . 1 . 1 87 87 GLY N N 15 114.860 0.000 . . . . . . . 82 G N . 50914 1 290 . 1 . 1 88 88 ARG H H 1 8.924 0.000 . . . . . . . 83 R H . 50914 1 291 . 1 . 1 88 88 ARG CA C 13 52.184 0.000 . . . . . . . 83 R CA . 50914 1 292 . 1 . 1 88 88 ARG CB C 13 32.828 0.000 . . . . . . . 83 R CB . 50914 1 293 . 1 . 1 88 88 ARG N N 15 124.146 0.000 . . . . . . . 83 R N . 50914 1 294 . 1 . 1 89 89 THR H H 1 8.088 0.000 . . . . . . . 84 T H . 50914 1 295 . 1 . 1 89 89 THR CA C 13 59.787 0.000 . . . . . . . 84 T CA . 50914 1 296 . 1 . 1 89 89 THR CB C 13 71.131 0.000 . . . . . . . 84 T CB . 50914 1 297 . 1 . 1 89 89 THR N N 15 111.653 0.000 . . . . . . . 84 T N . 50914 1 298 . 1 . 1 90 90 ARG H H 1 8.727 0.000 . . . . . . . 85 R H . 50914 1 299 . 1 . 1 90 90 ARG CA C 13 59.787 0.000 . . . . . . . 85 R CA . 50914 1 300 . 1 . 1 90 90 ARG CB C 13 29.663 0.000 . . . . . . . 85 R CB . 50914 1 301 . 1 . 1 90 90 ARG N N 15 119.735 0.000 . . . . . . . 85 R N . 50914 1 302 . 1 . 1 92 92 TRP H H 1 7.542 0.000 . . . . . . . 87 W H . 50914 1 303 . 1 . 1 92 92 TRP CA C 13 61.129 0.000 . . . . . . . 87 W CA . 50914 1 304 . 1 . 1 92 92 TRP CB C 13 28.586 0.000 . . . . . . . 87 W CB . 50914 1 305 . 1 . 1 92 92 TRP N N 15 121.101 0.000 . . . . . . . 87 W N . 50914 1 306 . 1 . 1 93 93 ILE H H 1 8.309 0.000 . . . . . . . 88 I H . 50914 1 307 . 1 . 1 93 93 ILE CA C 13 65.750 0.000 . . . . . . . 88 I CA . 50914 1 308 . 1 . 1 93 93 ILE CB C 13 37.070 0.000 . . . . . . . 88 I CB . 50914 1 309 . 1 . 1 93 93 ILE N N 15 119.706 0.000 . . . . . . . 88 I N . 50914 1 310 . 1 . 1 94 94 LYS H H 1 8.503 0.000 . . . . . . . 89 K H . 50914 1 311 . 1 . 1 94 94 LYS CA C 13 60.174 0.000 . . . . . . . 89 K CA . 50914 1 312 . 1 . 1 94 94 LYS CB C 13 30.676 0.000 . . . . . . . 89 K CB . 50914 1 313 . 1 . 1 94 94 LYS N N 15 118.040 0.000 . . . . . . . 89 K N . 50914 1 314 . 1 . 1 95 95 GLN H H 1 6.990 0.000 . . . . . . . 90 Q H . 50914 1 315 . 1 . 1 95 95 GLN CA C 13 58.028 0.000 . . . . . . . 90 Q CA . 50914 1 316 . 1 . 1 95 95 GLN CB C 13 26.434 0.000 . . . . . . . 90 Q CB . 50914 1 317 . 1 . 1 95 95 GLN N N 15 117.699 0.000 . . . . . . . 90 Q N . 50914 1 318 . 1 . 1 96 96 GLN H H 1 7.632 0.000 . . . . . . . 91 Q H . 50914 1 319 . 1 . 1 96 96 GLN CA C 13 56.656 0.000 . . . . . . . 91 Q CA . 50914 1 320 . 1 . 1 96 96 GLN CB C 13 26.497 0.000 . . . . . . . 91 Q CB . 50914 1 321 . 1 . 1 96 96 GLN N N 15 117.284 0.000 . . . . . . . 91 Q N . 50914 1 322 . 1 . 1 97 97 VAL H H 1 8.571 0.000 . . . . . . . 92 V H . 50914 1 323 . 1 . 1 97 97 VAL CA C 13 66.197 0.000 . . . . . . . 92 V CA . 50914 1 324 . 1 . 1 97 97 VAL CB C 13 30.169 0.000 . . . . . . . 92 V CB . 50914 1 325 . 1 . 1 97 97 VAL N N 15 121.594 0.000 . . . . . . . 92 V N . 50914 1 326 . 1 . 1 98 98 TYR H H 1 7.956 0.000 . . . . . . . 93 Y H . 50914 1 327 . 1 . 1 98 98 TYR CA C 13 61.367 0.000 . . . . . . . 93 Y CA . 50914 1 328 . 1 . 1 98 98 TYR CB C 13 36.564 0.000 . . . . . . . 93 Y CB . 50914 1 329 . 1 . 1 98 98 TYR N N 15 120.705 0.000 . . . . . . . 93 Y N . 50914 1 330 . 1 . 1 99 99 GLU H H 1 7.769 0.000 . . . . . . . 94 E H . 50914 1 331 . 1 . 1 99 99 GLU CA C 13 58.445 0.000 . . . . . . . 94 E CA . 50914 1 332 . 1 . 1 99 99 GLU CB C 13 28.017 0.000 . . . . . . . 94 E CB . 50914 1 333 . 1 . 1 99 99 GLU N N 15 117.349 0.000 . . . . . . . 94 E N . 50914 1 334 . 1 . 1 100 100 MET H H 1 7.845 0.000 . . . . . . . 95 M H . 50914 1 335 . 1 . 1 100 100 MET CA C 13 58.028 0.000 . . . . . . . 95 M CA . 50914 1 336 . 1 . 1 100 100 MET CB C 13 31.752 0.000 . . . . . . . 95 M CB . 50914 1 337 . 1 . 1 100 100 MET N N 15 120.039 0.000 . . . . . . . 95 M N . 50914 1 338 . 1 . 1 101 101 MET H H 1 8.228 0.000 . . . . . . . 96 M H . 50914 1 339 . 1 . 1 101 101 MET CA C 13 56.924 0.000 . . . . . . . 96 M CA . 50914 1 340 . 1 . 1 101 101 MET CB C 13 30.232 0.000 . . . . . . . 96 M CB . 50914 1 341 . 1 . 1 101 101 MET N N 15 118.036 0.000 . . . . . . . 96 M N . 50914 1 342 . 1 . 1 102 102 ARG H H 1 7.986 0.000 . . . . . . . 97 R H . 50914 1 343 . 1 . 1 102 102 ARG CA C 13 57.908 0.000 . . . . . . . 97 R CA . 50914 1 344 . 1 . 1 102 102 ARG CB C 13 28.523 0.000 . . . . . . . 97 R CB . 50914 1 345 . 1 . 1 102 102 ARG N N 15 120.454 0.000 . . . . . . . 97 R N . 50914 1 346 . 1 . 1 103 103 GLY H H 1 7.706 0.000 . . . . . . . 98 G H . 50914 1 347 . 1 . 1 103 103 GLY CA C 13 45.236 0.000 . . . . . . . 98 G CA . 50914 1 348 . 1 . 1 103 103 GLY N N 15 106.536 0.000 . . . . . . . 98 G N . 50914 1 349 . 1 . 1 104 104 ARG H H 1 7.457 0.000 . . . . . . . 99 R H . 50914 1 350 . 1 . 1 104 104 ARG CA C 13 56.209 0.000 . . . . . . . 99 R CA . 50914 1 351 . 1 . 1 104 104 ARG CB C 13 29.663 0.000 . . . . . . . 99 R CB . 50914 1 352 . 1 . 1 104 104 ARG N N 15 119.794 0.000 . . . . . . . 99 R N . 50914 1 353 . 1 . 1 109 109 GLU H H 1 8.721 0.000 . . . . . . . 104 E H . 50914 1 354 . 1 . 1 109 109 GLU CA C 13 56.209 0.000 . . . . . . . 104 E CA . 50914 1 355 . 1 . 1 109 109 GLU CB C 13 29.093 0.000 . . . . . . . 104 E CB . 50914 1 356 . 1 . 1 109 109 GLU N N 15 121.514 0.000 . . . . . . . 104 E N . 50914 1 357 . 1 . 1 110 110 GLY H H 1 8.316 0.000 . . . . . . . 105 G H . 50914 1 358 . 1 . 1 110 110 GLY CA C 13 44.759 0.000 . . . . . . . 105 G CA . 50914 1 359 . 1 . 1 110 110 GLY N N 15 110.413 0.000 . . . . . . . 105 G N . 50914 1 360 . 1 . 1 111 111 GLY H H 1 8.104 0.000 . . . . . . . 106 G H . 50914 1 361 . 1 . 1 111 111 GLY CA C 13 44.521 0.000 . . . . . . . 106 G CA . 50914 1 362 . 1 . 1 111 111 GLY N N 15 109.121 0.000 . . . . . . . 106 G N . 50914 1 363 . 1 . 1 112 112 GLU H H 1 8.271 0.000 . . . . . . . 107 E H . 50914 1 364 . 1 . 1 112 112 GLU CA C 13 56.000 0.000 . . . . . . . 107 E CA . 50914 1 365 . 1 . 1 112 112 GLU CB C 13 29.093 0.000 . . . . . . . 107 E CB . 50914 1 366 . 1 . 1 112 112 GLU N N 15 120.951 0.000 . . . . . . . 107 E N . 50914 1 367 . 1 . 1 113 113 LYS H H 1 8.188 0.000 . . . . . . . 108 K H . 50914 1 368 . 1 . 1 113 113 LYS CA C 13 55.583 0.000 . . . . . . . 108 K CA . 50914 1 369 . 1 . 1 113 113 LYS CB C 13 31.815 0.000 . . . . . . . 108 K CB . 50914 1 370 . 1 . 1 113 113 LYS N N 15 122.781 0.000 . . . . . . . 108 K N . 50914 1 371 . 1 . 1 114 114 VAL H H 1 8.040 0.000 . . . . . . . 109 V H . 50914 1 372 . 1 . 1 114 114 VAL CA C 13 61.695 0.000 . . . . . . . 109 V CA . 50914 1 373 . 1 . 1 114 114 VAL CB C 13 31.752 0.000 . . . . . . . 109 V CB . 50914 1 374 . 1 . 1 114 114 VAL N N 15 122.819 0.000 . . . . . . . 109 V N . 50914 1 375 . 1 . 1 115 115 ILE H H 1 8.165 0.000 . . . . . . . 110 I H . 50914 1 376 . 1 . 1 115 115 ILE CA C 13 60.055 0.000 . . . . . . . 110 I CA . 50914 1 377 . 1 . 1 115 115 ILE CB C 13 37.070 0.000 . . . . . . . 110 I CB . 50914 1 378 . 1 . 1 115 115 ILE N N 15 126.281 0.000 . . . . . . . 110 I N . 50914 1 379 . 1 . 1 116 116 VAL H H 1 8.106 0.000 . . . . . . . 111 V H . 50914 1 380 . 1 . 1 116 116 VAL CA C 13 61.725 0.000 . . . . . . . 111 V CA . 50914 1 381 . 1 . 1 116 116 VAL CB C 13 31.752 0.000 . . . . . . . 111 V CB . 50914 1 382 . 1 . 1 116 116 VAL N N 15 125.320 0.000 . . . . . . . 111 V N . 50914 1 383 . 1 . 1 117 117 GLY H H 1 8.182 0.000 . . . . . . . 112 G H . 50914 1 384 . 1 . 1 117 117 GLY CA C 13 44.491 0.000 . . . . . . . 112 G CA . 50914 1 385 . 1 . 1 117 117 GLY N N 15 112.685 0.000 . . . . . . . 112 G N . 50914 1 386 . 1 . 1 118 118 TYR H H 1 7.453 0.000 . . . . . . . 113 Y H . 50914 1 387 . 1 . 1 118 118 TYR CA C 13 58.564 0.000 . . . . . . . 113 Y CA . 50914 1 388 . 1 . 1 118 118 TYR CB C 13 38.146 0.000 . . . . . . . 113 Y CB . 50914 1 389 . 1 . 1 118 118 TYR N N 15 125.215 0.000 . . . . . . . 113 Y N . 50914 1 stop_ save_