data_50078 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50078 _Entry.Title ; 1H, 15N and 13C assignment of BRCA2 53-131 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-10-23 _Entry.Accession_date 2019-10-23 _Entry.Last_release_date 2019-10-23 _Entry.Original_release_date 2019-10-23 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.6.0 _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 'BRCA2 fragment from aa 53 to 131' _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 Manon Julien . H.F. . . 50078 2 Simona Miron . . . . 50078 3 Aura Carreira . . . . 50078 4 Francois-Xavier Theillet . . . . 50078 5 Sophie Zinn-Justin . . . . 50078 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'CEA Saclay, I2BC, University Paris XI, Gif-sur-Yvette, France' . 50078 2 . 'Institut Curie, Orsay, France' . 50078 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50078 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 215 50078 '15N chemical shifts' 68 50078 '1H chemical shifts' 68 50078 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 . . 2020-04-21 2019-10-23 update BMRB 'update entry citation' 50078 1 . . 2019-10-29 2019-10-23 original author 'original release' 50078 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 50077 'BRCA2 48-218(C4A)' 50078 BMRB 50079 'BRCA2 190-284' 50078 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50078 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 31900740 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; 1H, 13C and 15N backbone resonance assignment of the human BRCA2 N-terminal region ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biomol. NMR Assignments' _Citation.Journal_name_full . _Citation.Journal_volume 14 _Citation.Journal_issue 1 _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 79 _Citation.Page_last 85 _Citation.Year 2020 _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 Manon Julien . . . . 50078 1 2 Simona Miron . . . . 50078 1 3 Aura Carreira . . . . 50078 1 4 Francois-Xavier Theillet . . . . 50078 1 5 Sophie Zinn-Justin . . . . 50078 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID BRCA2 50078 1 NMR 50078 1 'breast cancer' 50078 1 'intrinsically disordered protein' 50078 1 mitosis 50078 1 phosphorylation 50078 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50078 _Assembly.ID 1 _Assembly.Name 'BRCA2 53-131' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'BRCA2 53-131' 1 $entity_1 . . yes native no no . . . 50078 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50078 _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 A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GEESEHKNNNYEPNLFKTPQ RKPSYNQLASTPIIFKEQGL TLPLYQSPVKELDKFKLDLG RNVPNSRHKSLRTVKTKMDQ ADDVS ; _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 85 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _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_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes UNP P51587 . BRCA2 . . . . . . . . . . . . . . 50078 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'genome stability, mitosis' 50078 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 47 GLY . 50078 1 2 48 GLU . 50078 1 3 49 GLU . 50078 1 4 50 SER . 50078 1 5 51 GLU . 50078 1 6 52 HIS . 50078 1 7 53 LYS . 50078 1 8 54 ASN . 50078 1 9 55 ASN . 50078 1 10 56 ASN . 50078 1 11 57 TYR . 50078 1 12 58 GLU . 50078 1 13 59 PRO . 50078 1 14 60 ASN . 50078 1 15 61 LEU . 50078 1 16 62 PHE . 50078 1 17 63 LYS . 50078 1 18 64 THR . 50078 1 19 65 PRO . 50078 1 20 66 GLN . 50078 1 21 67 ARG . 50078 1 22 68 LYS . 50078 1 23 69 PRO . 50078 1 24 70 SER . 50078 1 25 71 TYR . 50078 1 26 72 ASN . 50078 1 27 73 GLN . 50078 1 28 74 LEU . 50078 1 29 75 ALA . 50078 1 30 76 SER . 50078 1 31 77 THR . 50078 1 32 78 PRO . 50078 1 33 79 ILE . 50078 1 34 80 ILE . 50078 1 35 81 PHE . 50078 1 36 82 LYS . 50078 1 37 83 GLU . 50078 1 38 84 GLN . 50078 1 39 85 GLY . 50078 1 40 86 LEU . 50078 1 41 87 THR . 50078 1 42 88 LEU . 50078 1 43 89 PRO . 50078 1 44 90 LEU . 50078 1 45 91 TYR . 50078 1 46 92 GLN . 50078 1 47 93 SER . 50078 1 48 94 PRO . 50078 1 49 95 VAL . 50078 1 50 96 LYS . 50078 1 51 97 GLU . 50078 1 52 98 LEU . 50078 1 53 99 ASP . 50078 1 54 100 LYS . 50078 1 55 101 PHE . 50078 1 56 102 LYS . 50078 1 57 103 LEU . 50078 1 58 104 ASP . 50078 1 59 105 LEU . 50078 1 60 106 GLY . 50078 1 61 107 ARG . 50078 1 62 108 ASN . 50078 1 63 109 VAL . 50078 1 64 110 PRO . 50078 1 65 111 ASN . 50078 1 66 112 SER . 50078 1 67 113 ARG . 50078 1 68 114 HIS . 50078 1 69 115 LYS . 50078 1 70 116 SER . 50078 1 71 117 LEU . 50078 1 72 118 ARG . 50078 1 73 119 THR . 50078 1 74 120 VAL . 50078 1 75 121 LYS . 50078 1 76 122 THR . 50078 1 77 123 LYS . 50078 1 78 124 MET . 50078 1 79 125 ASP . 50078 1 80 126 GLN . 50078 1 81 127 ALA . 50078 1 82 128 ASP . 50078 1 83 129 ASP . 50078 1 84 130 VAL . 50078 1 85 131 SER . 50078 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 50078 1 . GLU 2 2 50078 1 . GLU 3 3 50078 1 . SER 4 4 50078 1 . GLU 5 5 50078 1 . HIS 6 6 50078 1 . LYS 7 7 50078 1 . ASN 8 8 50078 1 . ASN 9 9 50078 1 . ASN 10 10 50078 1 . TYR 11 11 50078 1 . GLU 12 12 50078 1 . PRO 13 13 50078 1 . ASN 14 14 50078 1 . LEU 15 15 50078 1 . PHE 16 16 50078 1 . LYS 17 17 50078 1 . THR 18 18 50078 1 . PRO 19 19 50078 1 . GLN 20 20 50078 1 . ARG 21 21 50078 1 . LYS 22 22 50078 1 . PRO 23 23 50078 1 . SER 24 24 50078 1 . TYR 25 25 50078 1 . ASN 26 26 50078 1 . GLN 27 27 50078 1 . LEU 28 28 50078 1 . ALA 29 29 50078 1 . SER 30 30 50078 1 . THR 31 31 50078 1 . PRO 32 32 50078 1 . ILE 33 33 50078 1 . ILE 34 34 50078 1 . PHE 35 35 50078 1 . LYS 36 36 50078 1 . GLU 37 37 50078 1 . GLN 38 38 50078 1 . GLY 39 39 50078 1 . LEU 40 40 50078 1 . THR 41 41 50078 1 . LEU 42 42 50078 1 . PRO 43 43 50078 1 . LEU 44 44 50078 1 . TYR 45 45 50078 1 . GLN 46 46 50078 1 . SER 47 47 50078 1 . PRO 48 48 50078 1 . VAL 49 49 50078 1 . LYS 50 50 50078 1 . GLU 51 51 50078 1 . LEU 52 52 50078 1 . ASP 53 53 50078 1 . LYS 54 54 50078 1 . PHE 55 55 50078 1 . LYS 56 56 50078 1 . LEU 57 57 50078 1 . ASP 58 58 50078 1 . LEU 59 59 50078 1 . GLY 60 60 50078 1 . ARG 61 61 50078 1 . ASN 62 62 50078 1 . VAL 63 63 50078 1 . PRO 64 64 50078 1 . ASN 65 65 50078 1 . SER 66 66 50078 1 . ARG 67 67 50078 1 . HIS 68 68 50078 1 . LYS 69 69 50078 1 . SER 70 70 50078 1 . LEU 71 71 50078 1 . ARG 72 72 50078 1 . THR 73 73 50078 1 . VAL 74 74 50078 1 . LYS 75 75 50078 1 . THR 76 76 50078 1 . LYS 77 77 50078 1 . MET 78 78 50078 1 . ASP 79 79 50078 1 . GLN 80 80 50078 1 . ALA 81 81 50078 1 . ASP 82 82 50078 1 . ASP 83 83 50078 1 . VAL 84 84 50078 1 . SER 85 85 50078 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 50078 _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 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . BRCA2 . 50078 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 50078 _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 . . plasmid . . pET-41b . . . 50078 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50078 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 'brca2 53-131' '[U-95% 13C; U-95% 15N]' . . 1 $entity_1 . . 0.2 . . mM . . . . 50078 1 2 HEPES 'natural abundance' . . . . . . 50 . . mM . . . . 50078 1 3 EDTA 'natural abundance' . . . . . . 1 . . mM . . . . 50078 1 4 DTT 'natural abundance' . . . . . . 2 . . mM . . . . 50078 1 5 DSS 'natural abundance' . . . . . . 50 . . uM . . . . 50078 1 6 D2O '[U-99% 2H]' . . . . . . 10 . . % . . . . 50078 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 50078 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details '50 mM Hepes, 1 mM EDTA, 2 mM DTT, pH 7.0, 10 % D2O, 50 uM DSS' 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 . M 50078 1 pH 7.0 . pH 50078 1 pressure 1 . atm 50078 1 temperature 283 . K 50078 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50078 _Software.ID 1 _Software.Type . _Software.Name CcpNMR _Software.Version 2.4 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 50078 1 CCPN . . 50078 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 50078 1 . collection 50078 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 50078 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details '600 MHz Bruker Advance II' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 50078 _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 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50078 1 2 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50078 1 3 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50078 1 4 '2D HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50078 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 50078 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.244 internal indirect . . . . . . 50078 1 H 1 DSS 'methyl protons' . . . . ppm 0.22 internal direct 1 . . . . . 50078 1 N 15 DSS 'methyl protons' . . . . ppm 0.244 internal indirect . . . . . . 50078 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 50078 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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 '3D HNCACB' . . . 50078 1 2 '2D 1H-15N HSQC' . . . 50078 1 3 '3D CBCA(CO)NH' . . . 50078 1 4 '2D HSQC' . . . 50078 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 9 9 ASN C C 13 174.32 . . 1 . . . . . 55 ASN C . 50078 1 2 . 1 . 1 9 9 ASN CA C 13 53.15 . . 1 . . . . . 55 ASN CA . 50078 1 3 . 1 . 1 9 9 ASN CB C 13 38.37 . . 1 . . . . . 55 ASN CB . 50078 1 4 . 1 . 1 10 10 ASN H H 1 7.97 . . 1 . . . . . 56 ASN H . 50078 1 5 . 1 . 1 10 10 ASN C C 13 174.18 . . 1 . . . . . 56 ASN C . 50078 1 6 . 1 . 1 10 10 ASN CA C 13 52.83 . . 1 . . . . . 56 ASN CA . 50078 1 7 . 1 . 1 10 10 ASN CB C 13 38.21 . . 1 . . . . . 56 ASN CB . 50078 1 8 . 1 . 1 10 10 ASN N N 15 118.43 . . 1 . . . . . 56 ASN N . 50078 1 9 . 1 . 1 11 11 TYR H H 1 7.76 . . 1 . . . . . 57 TYR H . 50078 1 10 . 1 . 1 11 11 TYR C C 13 174.7 . . 1 . . . . . 57 TYR C . 50078 1 11 . 1 . 1 11 11 TYR CA C 13 57.44 . . 1 . . . . . 57 TYR CA . 50078 1 12 . 1 . 1 11 11 TYR CB C 13 38.17 . . 1 . . . . . 57 TYR CB . 50078 1 13 . 1 . 1 11 11 TYR N N 15 120.48 . . 1 . . . . . 57 TYR N . 50078 1 14 . 1 . 1 12 12 GLU H H 1 7.77 . . 1 . . . . . 58 GLU H . 50078 1 15 . 1 . 1 12 12 GLU C C 13 173.54 . . 1 . . . . . 58 GLU C . 50078 1 16 . 1 . 1 12 12 GLU CA C 13 53.35 . . 1 . . . . . 58 GLU CA . 50078 1 17 . 1 . 1 12 12 GLU CB C 13 29.71 . . 1 . . . . . 58 GLU CB . 50078 1 18 . 1 . 1 12 12 GLU N N 15 125.08 . . 1 . . . . . 58 GLU N . 50078 1 19 . 1 . 1 13 13 PRO C C 13 176.33 . . 1 . . . . . 59 PRO C . 50078 1 20 . 1 . 1 13 13 PRO CA C 13 62.93 . . 1 . . . . . 59 PRO CA . 50078 1 21 . 1 . 1 13 13 PRO CB C 13 31.5 . . 1 . . . . . 59 PRO CB . 50078 1 22 . 1 . 1 14 14 ASN H H 1 8.18 . . 1 . . . . . 60 ASN H . 50078 1 23 . 1 . 1 14 14 ASN C C 13 174.86 . . 1 . . . . . 60 ASN C . 50078 1 24 . 1 . 1 14 14 ASN CA C 13 52.92 . . 1 . . . . . 60 ASN CA . 50078 1 25 . 1 . 1 14 14 ASN CB C 13 37.88 . . 1 . . . . . 60 ASN CB . 50078 1 26 . 1 . 1 14 14 ASN N N 15 117.65 . . 1 . . . . . 60 ASN N . 50078 1 27 . 1 . 1 15 15 LEU H H 1 7.69 . . 1 . . . . . 61 LEU H . 50078 1 28 . 1 . 1 15 15 LEU C C 13 176.67 . . 1 . . . . . 61 LEU C . 50078 1 29 . 1 . 1 15 15 LEU CA C 13 54.98 . . 1 . . . . . 61 LEU CA . 50078 1 30 . 1 . 1 15 15 LEU CB C 13 41.65 . . 1 . . . . . 61 LEU CB . 50078 1 31 . 1 . 1 15 15 LEU N N 15 122.06 . . 1 . . . . . 61 LEU N . 50078 1 32 . 1 . 1 16 16 PHE H H 1 7.72 . . 1 . . . . . 62 PHE H . 50078 1 33 . 1 . 1 16 16 PHE C C 13 175.13 . . 1 . . . . . 62 PHE C . 50078 1 34 . 1 . 1 16 16 PHE CA C 13 57.17 . . 1 . . . . . 62 PHE CA . 50078 1 35 . 1 . 1 16 16 PHE CB C 13 38.81 . . 1 . . . . . 62 PHE CB . 50078 1 36 . 1 . 1 16 16 PHE N N 15 119.51 . . 1 . . . . . 62 PHE N . 50078 1 37 . 1 . 1 17 17 LYS H H 1 7.68 . . 1 . . . . . 63 LYS H . 50078 1 38 . 1 . 1 17 17 LYS C C 13 175.65 . . 1 . . . . . 63 LYS C . 50078 1 39 . 1 . 1 17 17 LYS CA C 13 55.46 . . 1 . . . . . 63 LYS CA . 50078 1 40 . 1 . 1 17 17 LYS CB C 13 32.63 . . 1 . . . . . 63 LYS CB . 50078 1 41 . 1 . 1 17 17 LYS N N 15 122.21 . . 1 . . . . . 63 LYS N . 50078 1 42 . 1 . 1 18 18 THR H H 1 7.76 . . 1 . . . . . 64 THR H . 50078 1 43 . 1 . 1 18 18 THR C C 13 172.36 . . 1 . . . . . 64 THR C . 50078 1 44 . 1 . 1 18 18 THR CA C 13 59.66 . . 1 . . . . . 64 THR CA . 50078 1 45 . 1 . 1 18 18 THR CB C 13 68.97 . . 1 . . . . . 64 THR CB . 50078 1 46 . 1 . 1 18 18 THR N N 15 117.66 . . 1 . . . . . 64 THR N . 50078 1 47 . 1 . 1 19 19 PRO C C 13 176.35 . . 1 . . . . . 65 PRO C . 50078 1 48 . 1 . 1 19 19 PRO CA C 13 62.64 . . 1 . . . . . 65 PRO CA . 50078 1 49 . 1 . 1 19 19 PRO CB C 13 31.57 . . 1 . . . . . 65 PRO CB . 50078 1 50 . 1 . 1 20 20 GLN H H 1 8.13 . . 1 . . . . . 66 GLN H . 50078 1 51 . 1 . 1 20 20 GLN C C 13 175.49 . . 1 . . . . . 66 GLN C . 50078 1 52 . 1 . 1 20 20 GLN CA C 13 55.25 . . 1 . . . . . 66 GLN CA . 50078 1 53 . 1 . 1 20 20 GLN CB C 13 29.05 . . 1 . . . . . 66 GLN CB . 50078 1 54 . 1 . 1 20 20 GLN N N 15 120.84 . . 1 . . . . . 66 GLN N . 50078 1 55 . 1 . 1 21 21 ARG H H 1 8.05 . . 1 . . . . . 67 ARG H . 50078 1 56 . 1 . 1 21 21 ARG C C 13 175.6 . . 1 . . . . . 67 ARG C . 50078 1 57 . 1 . 1 21 21 ARG CA C 13 55.26 . . 1 . . . . . 67 ARG CA . 50078 1 58 . 1 . 1 21 21 ARG CB C 13 30.39 . . 1 . . . . . 67 ARG CB . 50078 1 59 . 1 . 1 21 21 ARG N N 15 122.93 . . 1 . . . . . 67 ARG N . 50078 1 60 . 1 . 1 22 22 LYS H H 1 8.09 . . 1 . . . . . 68 LYS H . 50078 1 61 . 1 . 1 22 22 LYS C C 13 174.06 . . 1 . . . . . 68 LYS C . 50078 1 62 . 1 . 1 22 22 LYS CA C 13 53.87 . . 1 . . . . . 68 LYS CA . 50078 1 63 . 1 . 1 22 22 LYS CB C 13 32.01 . . 1 . . . . . 68 LYS CB . 50078 1 64 . 1 . 1 22 22 LYS N N 15 124.37 . . 1 . . . . . 68 LYS N . 50078 1 65 . 1 . 1 23 23 PRO C C 13 176.16 . . 1 . . . . . 69 PRO C . 50078 1 66 . 1 . 1 23 23 PRO CB C 13 31.36 . . 1 . . . . . 69 PRO CB . 50078 1 67 . 1 . 1 24 24 SER H H 1 7.94 . . 1 . . . . . 70 SER H . 50078 1 68 . 1 . 1 24 24 SER C C 13 173.78 . . 1 . . . . . 70 SER C . 50078 1 69 . 1 . 1 24 24 SER CA C 13 57.64 . . 1 . . . . . 70 SER CA . 50078 1 70 . 1 . 1 24 24 SER CB C 13 63.43 . . 1 . . . . . 70 SER CB . 50078 1 71 . 1 . 1 24 24 SER N N 15 115.35 . . 1 . . . . . 70 SER N . 50078 1 72 . 1 . 1 25 25 TYR H H 1 7.84 . . 1 . . . . . 71 TYR H . 50078 1 73 . 1 . 1 25 25 TYR C C 13 175.03 . . 1 . . . . . 71 TYR C . 50078 1 74 . 1 . 1 25 25 TYR CA C 13 57.6 . . 1 . . . . . 71 TYR CA . 50078 1 75 . 1 . 1 25 25 TYR CB C 13 38.33 . . 1 . . . . . 71 TYR CB . 50078 1 76 . 1 . 1 25 25 TYR N N 15 121.82 . . 1 . . . . . 71 TYR N . 50078 1 77 . 1 . 1 26 26 ASN H H 1 7.93 . . 1 . . . . . 72 ASN H . 50078 1 78 . 1 . 1 26 26 ASN C C 13 174.41 . . 1 . . . . . 72 ASN C . 50078 1 79 . 1 . 1 26 26 ASN CA C 13 52.63 . . 1 . . . . . 72 ASN CA . 50078 1 80 . 1 . 1 26 26 ASN CB C 13 38.16 . . 1 . . . . . 72 ASN CB . 50078 1 81 . 1 . 1 26 26 ASN N N 15 120.2 . . 1 . . . . . 72 ASN N . 50078 1 82 . 1 . 1 27 27 GLN H H 1 7.88 . . 1 . . . . . 73 GLN H . 50078 1 83 . 1 . 1 27 27 GLN C C 13 175.55 . . 1 . . . . . 73 GLN C . 50078 1 84 . 1 . 1 27 27 GLN CA C 13 55.7 . . 1 . . . . . 73 GLN CA . 50078 1 85 . 1 . 1 27 27 GLN CB C 13 28.66 . . 1 . . . . . 73 GLN CB . 50078 1 86 . 1 . 1 27 27 GLN N N 15 120.79 . . 1 . . . . . 73 GLN N . 50078 1 87 . 1 . 1 28 28 LEU H H 1 7.83 . . 1 . . . . . 74 LEU H . 50078 1 88 . 1 . 1 28 28 LEU C C 13 176.9 . . 1 . . . . . 74 LEU C . 50078 1 89 . 1 . 1 28 28 LEU CA C 13 54.56 . . 1 . . . . . 74 LEU CA . 50078 1 90 . 1 . 1 28 28 LEU CB C 13 41.66 . . 1 . . . . . 74 LEU CB . 50078 1 91 . 1 . 1 28 28 LEU N N 15 122.73 . . 1 . . . . . 74 LEU N . 50078 1 92 . 1 . 1 29 29 ALA H H 1 7.84 . . 1 . . . . . 75 ALA H . 50078 1 93 . 1 . 1 29 29 ALA C C 13 177.23 . . 1 . . . . . 75 ALA C . 50078 1 94 . 1 . 1 29 29 ALA CA C 13 52.07 . . 1 . . . . . 75 ALA CA . 50078 1 95 . 1 . 1 29 29 ALA CB C 13 18.78 . . 1 . . . . . 75 ALA CB . 50078 1 96 . 1 . 1 29 29 ALA N N 15 124.26 . . 1 . . . . . 75 ALA N . 50078 1 97 . 1 . 1 30 30 SER H H 1 7.82 . . 1 . . . . . 76 SER H . 50078 1 98 . 1 . 1 30 30 SER C C 13 173.81 . . 1 . . . . . 76 SER C . 50078 1 99 . 1 . 1 30 30 SER CA C 13 57.81 . . 1 . . . . . 76 SER CA . 50078 1 100 . 1 . 1 30 30 SER CB C 13 63.29 . . 1 . . . . . 76 SER CB . 50078 1 101 . 1 . 1 30 30 SER N N 15 114.52 . . 1 . . . . . 76 SER N . 50078 1 102 . 1 . 1 31 31 THR H H 1 7.74 . . 1 . . . . . 77 THR H . 50078 1 103 . 1 . 1 31 31 THR C C 13 172.19 . . 1 . . . . . 77 THR C . 50078 1 104 . 1 . 1 31 31 THR CA C 13 59.57 . . 1 . . . . . 77 THR CA . 50078 1 105 . 1 . 1 31 31 THR CB C 13 69.14 . . 1 . . . . . 77 THR CB . 50078 1 106 . 1 . 1 31 31 THR N N 15 118.25 . . 1 . . . . . 77 THR N . 50078 1 107 . 1 . 1 32 32 PRO C C 13 176.11 . . 1 . . . . . 78 PRO C . 50078 1 108 . 1 . 1 32 32 PRO CA C 13 62.73 . . 1 . . . . . 78 PRO CA . 50078 1 109 . 1 . 1 32 32 PRO CB C 13 31.71 . . 1 . . . . . 78 PRO CB . 50078 1 110 . 1 . 1 33 33 ILE H H 1 7.89 . . 1 . . . . . 79 ILE H . 50078 1 111 . 1 . 1 33 33 ILE C C 13 175.56 . . 1 . . . . . 79 ILE C . 50078 1 112 . 1 . 1 33 33 ILE CA C 13 60.8 . . 1 . . . . . 79 ILE CA . 50078 1 113 . 1 . 1 33 33 ILE CB C 13 37.91 . . 1 . . . . . 79 ILE CB . 50078 1 114 . 1 . 1 33 33 ILE N N 15 121.94 . . 1 . . . . . 79 ILE N . 50078 1 115 . 1 . 1 34 34 ILE H H 1 7.77 . . 1 . . . . . 80 ILE H . 50078 1 116 . 1 . 1 34 34 ILE C C 13 175.31 . . 1 . . . . . 80 ILE C . 50078 1 117 . 1 . 1 34 34 ILE CA C 13 60.22 . . 1 . . . . . 80 ILE CA . 50078 1 118 . 1 . 1 34 34 ILE CB C 13 38.02 . . 1 . . . . . 80 ILE CB . 50078 1 119 . 1 . 1 34 34 ILE N N 15 125.36 . . 1 . . . . . 80 ILE N . 50078 1 120 . 1 . 1 35 35 PHE H H 1 8.05 . . 1 . . . . . 81 PHE H . 50078 1 121 . 1 . 1 35 35 PHE C C 13 174.95 . . 1 . . . . . 81 PHE C . 50078 1 122 . 1 . 1 35 35 PHE CA C 13 57.38 . . 1 . . . . . 81 PHE CA . 50078 1 123 . 1 . 1 35 35 PHE CB C 13 38.81 . . 1 . . . . . 81 PHE CB . 50078 1 124 . 1 . 1 35 35 PHE N N 15 125.63 . . 1 . . . . . 81 PHE N . 50078 1 125 . 1 . 1 36 36 LYS H H 1 7.82 . . 1 . . . . . 82 LYS H . 50078 1 126 . 1 . 1 36 36 LYS C C 13 175.47 . . 1 . . . . . 82 LYS C . 50078 1 127 . 1 . 1 36 36 LYS CA C 13 55.74 . . 1 . . . . . 82 LYS CA . 50078 1 128 . 1 . 1 36 36 LYS CB C 13 32.91 . . 1 . . . . . 82 LYS CB . 50078 1 129 . 1 . 1 36 36 LYS N N 15 123.92 . . 1 . . . . . 82 LYS N . 50078 1 130 . 1 . 1 37 37 GLU H H 1 8.04 . . 1 . . . . . 83 GLU H . 50078 1 131 . 1 . 1 37 37 GLU C C 13 176.07 . . 1 . . . . . 83 GLU C . 50078 1 132 . 1 . 1 37 37 GLU CA C 13 56.21 . . 1 . . . . . 83 GLU CA . 50078 1 133 . 1 . 1 37 37 GLU CB C 13 29.52 . . 1 . . . . . 83 GLU CB . 50078 1 134 . 1 . 1 37 37 GLU N N 15 122.24 . . 1 . . . . . 83 GLU N . 50078 1 135 . 1 . 1 38 38 GLN H H 1 8.11 . . 1 . . . . . 84 GLN H . 50078 1 136 . 1 . 1 38 38 GLN C C 13 176.04 . . 1 . . . . . 84 GLN C . 50078 1 137 . 1 . 1 38 38 GLN CA C 13 55.76 . . 1 . . . . . 84 GLN CA . 50078 1 138 . 1 . 1 38 38 GLN CB C 13 29.07 . . 1 . . . . . 84 GLN CB . 50078 1 139 . 1 . 1 38 38 GLN N N 15 121.46 . . 1 . . . . . 84 GLN N . 50078 1 140 . 1 . 1 39 39 GLY H H 1 8.09 . . 1 . . . . . 85 GLY H . 50078 1 141 . 1 . 1 39 39 GLY C C 13 173.5 . . 1 . . . . . 85 GLY C . 50078 1 142 . 1 . 1 39 39 GLY CA C 13 44.85 . . 1 . . . . . 85 GLY CA . 50078 1 143 . 1 . 1 39 39 GLY N N 15 109.53 . . 1 . . . . . 85 GLY N . 50078 1 144 . 1 . 1 40 40 LEU H H 1 7.73 . . 1 . . . . . 86 LEU H . 50078 1 145 . 1 . 1 40 40 LEU C C 13 177.11 . . 1 . . . . . 86 LEU C . 50078 1 146 . 1 . 1 40 40 LEU CA C 13 54.56 . . 1 . . . . . 86 LEU CA . 50078 1 147 . 1 . 1 40 40 LEU CB C 13 42.01 . . 1 . . . . . 86 LEU CB . 50078 1 148 . 1 . 1 40 40 LEU N N 15 121.08 . . 1 . . . . . 86 LEU N . 50078 1 149 . 1 . 1 41 41 THR H H 1 7.84 . . 1 . . . . . 87 THR H . 50078 1 150 . 1 . 1 41 41 THR C C 13 173.68 . . 1 . . . . . 87 THR C . 50078 1 151 . 1 . 1 41 41 THR CA C 13 61.38 . . 1 . . . . . 87 THR CA . 50078 1 152 . 1 . 1 41 41 THR CB C 13 69.26 . . 1 . . . . . 87 THR CB . 50078 1 153 . 1 . 1 41 41 THR N N 15 115.92 . . 1 . . . . . 87 THR N . 50078 1 154 . 1 . 1 42 42 LEU H H 1 7.91 . . 1 . . . . . 88 LEU H . 50078 1 155 . 1 . 1 42 42 LEU C C 13 174.6 . . 1 . . . . . 88 LEU C . 50078 1 156 . 1 . 1 42 42 LEU CA C 13 52.6 . . 1 . . . . . 88 LEU CA . 50078 1 157 . 1 . 1 42 42 LEU CB C 13 41.07 . . 1 . . . . . 88 LEU CB . 50078 1 158 . 1 . 1 42 42 LEU N N 15 126.35 . . 1 . . . . . 88 LEU N . 50078 1 159 . 1 . 1 43 43 PRO C C 13 176.08 . . 1 . . . . . 89 PRO C . 50078 1 160 . 1 . 1 43 43 PRO CA C 13 62.31 . . 1 . . . . . 89 PRO CA . 50078 1 161 . 1 . 1 43 43 PRO CB C 13 31.43 . . 1 . . . . . 89 PRO CB . 50078 1 162 . 1 . 1 44 44 LEU H H 1 7.84 . . 1 . . . . . 90 LEU H . 50078 1 163 . 1 . 1 44 44 LEU C C 13 176.72 . . 1 . . . . . 90 LEU C . 50078 1 164 . 1 . 1 44 44 LEU CA C 13 54.78 . . 1 . . . . . 90 LEU CA . 50078 1 165 . 1 . 1 44 44 LEU CB C 13 41.79 . . 1 . . . . . 90 LEU CB . 50078 1 166 . 1 . 1 44 44 LEU N N 15 121.52 . . 1 . . . . . 90 LEU N . 50078 1 167 . 1 . 1 45 45 TYR H H 1 7.75 . . 1 . . . . . 91 TYR H . 50078 1 168 . 1 . 1 45 45 TYR C C 13 174.82 . . 1 . . . . . 91 TYR C . 50078 1 169 . 1 . 1 45 45 TYR CA C 13 57.4 . . 1 . . . . . 91 TYR CA . 50078 1 170 . 1 . 1 45 45 TYR CB C 13 38.21 . . 1 . . . . . 91 TYR CB . 50078 1 171 . 1 . 1 45 45 TYR N N 15 120.51 . . 1 . . . . . 91 TYR N . 50078 1 172 . 1 . 1 46 46 GLN H H 1 7.69 . . 1 . . . . . 92 GLN H . 50078 1 173 . 1 . 1 46 46 GLN C C 13 174.46 . . 1 . . . . . 92 GLN C . 50078 1 174 . 1 . 1 46 46 GLN CA C 13 54.5 . . 1 . . . . . 92 GLN CA . 50078 1 175 . 1 . 1 46 46 GLN CB C 13 29.55 . . 1 . . . . . 92 GLN CB . 50078 1 176 . 1 . 1 46 46 GLN N N 15 122.77 . . 1 . . . . . 92 GLN N . 50078 1 177 . 1 . 1 47 47 SER H H 1 7.99 . . 1 . . . . . 93 SER H . 50078 1 178 . 1 . 1 47 47 SER C C 13 172.42 . . 1 . . . . . 93 SER C . 50078 1 179 . 1 . 1 47 47 SER CA C 13 56.17 . . 1 . . . . . 93 SER CA . 50078 1 180 . 1 . 1 47 47 SER CB C 13 62.59 . . 1 . . . . . 93 SER CB . 50078 1 181 . 1 . 1 47 47 SER N N 15 119.06 . . 1 . . . . . 93 SER N . 50078 1 182 . 1 . 1 48 48 PRO C C 13 176.4 . . 1 . . . . . 94 PRO C . 50078 1 183 . 1 . 1 49 49 VAL H H 1 7.8 . . 1 . . . . . 95 VAL H . 50078 1 184 . 1 . 1 49 49 VAL C C 13 175.82 . . 1 . . . . . 95 VAL C . 50078 1 185 . 1 . 1 49 49 VAL N N 15 120.6 . . 1 . . . . . 95 VAL N . 50078 1 186 . 1 . 1 50 50 LYS H H 1 8.02 . . 1 . . . . . 96 LYS H . 50078 1 187 . 1 . 1 50 50 LYS C C 13 176.1 . . 1 . . . . . 96 LYS C . 50078 1 188 . 1 . 1 50 50 LYS CA C 13 55.98 . . 1 . . . . . 96 LYS CA . 50078 1 189 . 1 . 1 50 50 LYS CB C 13 32.31 . . 1 . . . . . 96 LYS CB . 50078 1 190 . 1 . 1 50 50 LYS N N 15 125.31 . . 1 . . . . . 96 LYS N . 50078 1 191 . 1 . 1 51 51 GLU H H 1 8.08 . . 1 . . . . . 97 GLU H . 50078 1 192 . 1 . 1 51 51 GLU C C 13 176.19 . . 1 . . . . . 97 GLU C . 50078 1 193 . 1 . 1 51 51 GLU CA C 13 56.34 . . 1 . . . . . 97 GLU CA . 50078 1 194 . 1 . 1 51 51 GLU CB C 13 29.61 . . 1 . . . . . 97 GLU CB . 50078 1 195 . 1 . 1 51 51 GLU N N 15 122.49 . . 1 . . . . . 97 GLU N . 50078 1 196 . 1 . 1 52 52 LEU H H 1 7.91 . . 1 . . . . . 98 LEU H . 50078 1 197 . 1 . 1 52 52 LEU C C 13 177.04 . . 1 . . . . . 98 LEU C . 50078 1 198 . 1 . 1 52 52 LEU CA C 13 55.13 . . 1 . . . . . 98 LEU CA . 50078 1 199 . 1 . 1 52 52 LEU CB C 13 41.8 . . 1 . . . . . 98 LEU CB . 50078 1 200 . 1 . 1 52 52 LEU N N 15 122.48 . . 1 . . . . . 98 LEU N . 50078 1 201 . 1 . 1 53 53 ASP H H 1 7.91 . . 1 . . . . . 99 ASP H . 50078 1 202 . 1 . 1 53 53 ASP C C 13 176.35 . . 1 . . . . . 99 ASP C . 50078 1 203 . 1 . 1 53 53 ASP CA C 13 54.1 . . 1 . . . . . 99 ASP CA . 50078 1 204 . 1 . 1 53 53 ASP CB C 13 40.5 . . 1 . . . . . 99 ASP CB . 50078 1 205 . 1 . 1 53 53 ASP N N 15 120.53 . . 1 . . . . . 99 ASP N . 50078 1 206 . 1 . 1 54 54 LYS H H 1 7.73 . . 1 . . . . . 100 LYS H . 50078 1 207 . 1 . 1 54 54 LYS C C 13 176.36 . . 1 . . . . . 100 LYS C . 50078 1 208 . 1 . 1 54 54 LYS CA C 13 56.8 . . 1 . . . . . 100 LYS CA . 50078 1 209 . 1 . 1 54 54 LYS CB C 13 31.91 . . 1 . . . . . 100 LYS CB . 50078 1 210 . 1 . 1 54 54 LYS N N 15 121.04 . . 1 . . . . . 100 LYS N . 50078 1 211 . 1 . 1 55 55 PHE H H 1 7.72 . . 1 . . . . . 101 PHE H . 50078 1 212 . 1 . 1 55 55 PHE C C 13 175.58 . . 1 . . . . . 101 PHE C . 50078 1 213 . 1 . 1 55 55 PHE CA C 13 57.55 . . 1 . . . . . 101 PHE CA . 50078 1 214 . 1 . 1 55 55 PHE CB C 13 38.46 . . 1 . . . . . 101 PHE CB . 50078 1 215 . 1 . 1 55 55 PHE N N 15 119.05 . . 1 . . . . . 101 PHE N . 50078 1 216 . 1 . 1 56 56 LYS H H 1 7.5 . . 1 . . . . . 102 LYS H . 50078 1 217 . 1 . 1 56 56 LYS C C 13 176.04 . . 1 . . . . . 102 LYS C . 50078 1 218 . 1 . 1 56 56 LYS CA C 13 56.22 . . 1 . . . . . 102 LYS CA . 50078 1 219 . 1 . 1 56 56 LYS CB C 13 32.43 . . 1 . . . . . 102 LYS CB . 50078 1 220 . 1 . 1 56 56 LYS N N 15 121.37 . . 1 . . . . . 102 LYS N . 50078 1 221 . 1 . 1 57 57 LEU H H 1 7.73 . . 1 . . . . . 103 LEU H . 50078 1 222 . 1 . 1 57 57 LEU C C 13 176.64 . . 1 . . . . . 103 LEU C . 50078 1 223 . 1 . 1 57 57 LEU CA C 13 54.98 . . 1 . . . . . 103 LEU CA . 50078 1 224 . 1 . 1 57 57 LEU CB C 13 41.86 . . 1 . . . . . 103 LEU CB . 50078 1 225 . 1 . 1 57 57 LEU N N 15 122.46 . . 1 . . . . . 103 LEU N . 50078 1 226 . 1 . 1 58 58 ASP H H 1 7.94 . . 1 . . . . . 104 ASP H . 50078 1 227 . 1 . 1 58 58 ASP C C 13 176.12 . . 1 . . . . . 104 ASP C . 50078 1 228 . 1 . 1 58 58 ASP CA C 13 53.73 . . 1 . . . . . 104 ASP CA . 50078 1 229 . 1 . 1 58 58 ASP CB C 13 40.45 . . 1 . . . . . 104 ASP CB . 50078 1 230 . 1 . 1 58 58 ASP N N 15 121 . . 1 . . . . . 104 ASP N . 50078 1 231 . 1 . 1 59 59 LEU H H 1 7.87 . . 1 . . . . . 105 LEU H . 50078 1 232 . 1 . 1 59 59 LEU C C 13 177.93 . . 1 . . . . . 105 LEU C . 50078 1 233 . 1 . 1 59 59 LEU CA C 13 55.3 . . 1 . . . . . 105 LEU CA . 50078 1 234 . 1 . 1 59 59 LEU CB C 13 40.47 . . 1 . . . . . 105 LEU CB . 50078 1 235 . 1 . 1 59 59 LEU N N 15 122.88 . . 1 . . . . . 105 LEU N . 50078 1 236 . 1 . 1 60 60 GLY H H 1 8.06 . . 1 . . . . . 106 GLY H . 50078 1 237 . 1 . 1 60 60 GLY C C 13 174.01 . . 1 . . . . . 106 GLY C . 50078 1 238 . 1 . 1 60 60 GLY CA C 13 45.12 . . 1 . . . . . 106 GLY CA . 50078 1 239 . 1 . 1 60 60 GLY N N 15 108.14 . . 1 . . . . . 106 GLY N . 50078 1 240 . 1 . 1 61 61 ARG H H 1 7.57 . . 1 . . . . . 107 ARG H . 50078 1 241 . 1 . 1 61 61 ARG C C 13 175.63 . . 1 . . . . . 107 ARG C . 50078 1 242 . 1 . 1 61 61 ARG CA C 13 55.78 . . 1 . . . . . 107 ARG CA . 50078 1 243 . 1 . 1 61 61 ARG CB C 13 30.05 . . 1 . . . . . 107 ARG CB . 50078 1 244 . 1 . 1 61 61 ARG N N 15 119.37 . . 1 . . . . . 107 ARG N . 50078 1 245 . 1 . 1 62 62 ASN H H 1 8.08 . . 1 . . . . . 108 ASN H . 50078 1 246 . 1 . 1 62 62 ASN C C 13 174.28 . . 1 . . . . . 108 ASN C . 50078 1 247 . 1 . 1 62 62 ASN CA C 13 52.83 . . 1 . . . . . 108 ASN CA . 50078 1 248 . 1 . 1 62 62 ASN CB C 13 38.23 . . 1 . . . . . 108 ASN CB . 50078 1 249 . 1 . 1 62 62 ASN N N 15 119.17 . . 1 . . . . . 108 ASN N . 50078 1 250 . 1 . 1 63 63 VAL H H 1 7.69 . . 1 . . . . . 109 VAL H . 50078 1 251 . 1 . 1 63 63 VAL C C 13 174.09 . . 1 . . . . . 109 VAL C . 50078 1 252 . 1 . 1 63 63 VAL CA C 13 59.55 . . 1 . . . . . 109 VAL CA . 50078 1 253 . 1 . 1 63 63 VAL CB C 13 32 . . 1 . . . . . 109 VAL CB . 50078 1 254 . 1 . 1 63 63 VAL N N 15 121.45 . . 1 . . . . . 109 VAL N . 50078 1 255 . 1 . 1 64 64 PRO C C 13 176.35 . . 1 . . . . . 110 PRO C . 50078 1 256 . 1 . 1 65 65 ASN H H 1 8.23 . . 1 . . . . . 111 ASN H . 50078 1 257 . 1 . 1 65 65 ASN C C 13 175.07 . . 1 . . . . . 111 ASN C . 50078 1 258 . 1 . 1 65 65 ASN CA C 13 53.09 . . 1 . . . . . 111 ASN CA . 50078 1 259 . 1 . 1 65 65 ASN CB C 13 38.16 . . 1 . . . . . 111 ASN CB . 50078 1 260 . 1 . 1 65 65 ASN N N 15 118.62 . . 1 . . . . . 111 ASN N . 50078 1 261 . 1 . 1 66 66 SER H H 1 7.92 . . 1 . . . . . 112 SER H . 50078 1 262 . 1 . 1 66 66 SER C C 13 174.43 . . 1 . . . . . 112 SER C . 50078 1 263 . 1 . 1 66 66 SER CA C 13 58.37 . . 1 . . . . . 112 SER CA . 50078 1 264 . 1 . 1 66 66 SER CB C 13 62.95 . . 1 . . . . . 112 SER CB . 50078 1 265 . 1 . 1 66 66 SER N N 15 115.85 . . 1 . . . . . 112 SER N . 50078 1 266 . 1 . 1 67 67 ARG H H 1 7.96 . . 1 . . . . . 113 ARG H . 50078 1 267 . 1 . 1 67 67 ARG C C 13 175.85 . . 1 . . . . . 113 ARG C . 50078 1 268 . 1 . 1 67 67 ARG CB C 13 29.64 . . 1 . . . . . 113 ARG CB . 50078 1 269 . 1 . 1 67 67 ARG N N 15 122.19 . . 1 . . . . . 113 ARG N . 50078 1 270 . 1 . 1 68 68 HIS H H 1 7.79 . . 1 . . . . . 114 HIS H . 50078 1 271 . 1 . 1 68 68 HIS C C 13 175.21 . . 1 . . . . . 114 HIS C . 50078 1 272 . 1 . 1 68 68 HIS CB C 13 30.35 . . 1 . . . . . 114 HIS CB . 50078 1 273 . 1 . 1 68 68 HIS N N 15 120.08 . . 1 . . . . . 114 HIS N . 50078 1 274 . 1 . 1 70 70 SER H H 1 8.06 . . 1 . . . . . 116 SER H . 50078 1 275 . 1 . 1 70 70 SER C C 13 174.12 . . 1 . . . . . 116 SER C . 50078 1 276 . 1 . 1 70 70 SER CA C 13 58.14 . . 1 . . . . . 116 SER CA . 50078 1 277 . 1 . 1 70 70 SER CB C 13 63.14 . . 1 . . . . . 116 SER CB . 50078 1 278 . 1 . 1 70 70 SER N N 15 116.79 . . 1 . . . . . 116 SER N . 50078 1 279 . 1 . 1 71 71 LEU H H 1 7.93 . . 1 . . . . . 117 LEU H . 50078 1 280 . 1 . 1 71 71 LEU C C 13 176.9 . . 1 . . . . . 117 LEU C . 50078 1 281 . 1 . 1 71 71 LEU CA C 13 54.79 . . 1 . . . . . 117 LEU CA . 50078 1 282 . 1 . 1 71 71 LEU CB C 13 41.64 . . 1 . . . . . 117 LEU CB . 50078 1 283 . 1 . 1 71 71 LEU N N 15 123.97 . . 1 . . . . . 117 LEU N . 50078 1 284 . 1 . 1 72 72 ARG H H 1 7.9 . . 1 . . . . . 118 ARG H . 50078 1 285 . 1 . 1 72 72 ARG C C 13 175.91 . . 1 . . . . . 118 ARG C . 50078 1 286 . 1 . 1 72 72 ARG CA C 13 55.72 . . 1 . . . . . 118 ARG CA . 50078 1 287 . 1 . 1 72 72 ARG CB C 13 30.16 . . 1 . . . . . 118 ARG CB . 50078 1 288 . 1 . 1 72 72 ARG N N 15 121.41 . . 1 . . . . . 118 ARG N . 50078 1 289 . 1 . 1 73 73 THR H H 1 7.84 . . 1 . . . . . 119 THR H . 50078 1 290 . 1 . 1 73 73 THR C C 13 173.97 . . 1 . . . . . 119 THR C . 50078 1 291 . 1 . 1 73 73 THR CA C 13 61.37 . . 1 . . . . . 119 THR CA . 50078 1 292 . 1 . 1 73 73 THR CB C 13 69.28 . . 1 . . . . . 119 THR CB . 50078 1 293 . 1 . 1 73 73 THR N N 15 115.82 . . 1 . . . . . 119 THR N . 50078 1 294 . 1 . 1 74 74 VAL H H 1 7.8 . . 1 . . . . . 120 VAL H . 50078 1 295 . 1 . 1 74 74 VAL C C 13 175.52 . . 1 . . . . . 120 VAL C . 50078 1 296 . 1 . 1 74 74 VAL CA C 13 61.71 . . 1 . . . . . 120 VAL CA . 50078 1 297 . 1 . 1 74 74 VAL CB C 13 32.31 . . 1 . . . . . 120 VAL CB . 50078 1 298 . 1 . 1 74 74 VAL N N 15 122.6 . . 1 . . . . . 120 VAL N . 50078 1 299 . 1 . 1 75 75 LYS H H 1 8.1 . . 1 . . . . . 121 LYS H . 50078 1 300 . 1 . 1 75 75 LYS C C 13 176.24 . . 1 . . . . . 121 LYS C . 50078 1 301 . 1 . 1 75 75 LYS CA C 13 55.85 . . 1 . . . . . 121 LYS CA . 50078 1 302 . 1 . 1 75 75 LYS CB C 13 32.68 . . 1 . . . . . 121 LYS CB . 50078 1 303 . 1 . 1 75 75 LYS N N 15 125.3 . . 1 . . . . . 121 LYS N . 50078 1 304 . 1 . 1 76 76 THR H H 1 7.91 . . 1 . . . . . 122 THR H . 50078 1 305 . 1 . 1 76 76 THR C C 13 174.07 . . 1 . . . . . 122 THR C . 50078 1 306 . 1 . 1 76 76 THR CA C 13 61.45 . . 1 . . . . . 122 THR CA . 50078 1 307 . 1 . 1 76 76 THR CB C 13 69.59 . . 1 . . . . . 122 THR CB . 50078 1 308 . 1 . 1 76 76 THR N N 15 115.45 . . 1 . . . . . 122 THR N . 50078 1 309 . 1 . 1 77 77 LYS H H 1 7.96 . . 1 . . . . . 123 LYS H . 50078 1 310 . 1 . 1 77 77 LYS C C 13 176.17 . . 1 . . . . . 123 LYS C . 50078 1 311 . 1 . 1 77 77 LYS N N 15 122.54 . . 1 . . . . . 123 LYS N . 50078 1 312 . 1 . 1 78 78 MET H H 1 8.04 . . 1 . . . . . 124 MET H . 50078 1 313 . 1 . 1 78 78 MET C C 13 175.67 . . 1 . . . . . 124 MET C . 50078 1 314 . 1 . 1 78 78 MET CA C 13 55.27 . . 1 . . . . . 124 MET CA . 50078 1 315 . 1 . 1 78 78 MET CB C 13 32.04 . . 1 . . . . . 124 MET CB . 50078 1 316 . 1 . 1 78 78 MET N N 15 120.86 . . 1 . . . . . 124 MET N . 50078 1 317 . 1 . 1 79 79 ASP H H 1 7.9 . . 1 . . . . . 125 ASP H . 50078 1 318 . 1 . 1 79 79 ASP C C 13 175.59 . . 1 . . . . . 125 ASP C . 50078 1 319 . 1 . 1 79 79 ASP CA C 13 54.07 . . 1 . . . . . 125 ASP CA . 50078 1 320 . 1 . 1 79 79 ASP CB C 13 40.51 . . 1 . . . . . 125 ASP CB . 50078 1 321 . 1 . 1 79 79 ASP N N 15 120.49 . . 1 . . . . . 125 ASP N . 50078 1 322 . 1 . 1 80 80 GLN H H 1 7.82 . . 1 . . . . . 126 GLN H . 50078 1 323 . 1 . 1 80 80 GLN C C 13 175.23 . . 1 . . . . . 126 GLN C . 50078 1 324 . 1 . 1 80 80 GLN CA C 13 55.46 . . 1 . . . . . 126 GLN CA . 50078 1 325 . 1 . 1 80 80 GLN CB C 13 29.05 . . 1 . . . . . 126 GLN CB . 50078 1 326 . 1 . 1 80 80 GLN N N 15 119.63 . . 1 . . . . . 126 GLN N . 50078 1 327 . 1 . 1 81 81 ALA H H 1 8 . . 1 . . . . . 127 ALA H . 50078 1 328 . 1 . 1 81 81 ALA C C 13 177.12 . . 1 . . . . . 127 ALA C . 50078 1 329 . 1 . 1 81 81 ALA CA C 13 52.25 . . 1 . . . . . 127 ALA CA . 50078 1 330 . 1 . 1 81 81 ALA CB C 13 18.9 . . 1 . . . . . 127 ALA CB . 50078 1 331 . 1 . 1 81 81 ALA N N 15 124.84 . . 1 . . . . . 127 ALA N . 50078 1 332 . 1 . 1 82 82 ASP H H 1 7.9 . . 1 . . . . . 128 ASP H . 50078 1 333 . 1 . 1 82 82 ASP C C 13 175.52 . . 1 . . . . . 128 ASP C . 50078 1 334 . 1 . 1 82 82 ASP CA C 13 53.96 . . 1 . . . . . 128 ASP CA . 50078 1 335 . 1 . 1 82 82 ASP CB C 13 40.69 . . 1 . . . . . 128 ASP CB . 50078 1 336 . 1 . 1 82 82 ASP N N 15 118.81 . . 1 . . . . . 128 ASP N . 50078 1 337 . 1 . 1 83 83 ASP H H 1 7.85 . . 1 . . . . . 129 ASP H . 50078 1 338 . 1 . 1 83 83 ASP C C 13 175.69 . . 1 . . . . . 129 ASP C . 50078 1 339 . 1 . 1 83 83 ASP CA C 13 53.9 . . 1 . . . . . 129 ASP CA . 50078 1 340 . 1 . 1 83 83 ASP CB C 13 40.62 . . 1 . . . . . 129 ASP CB . 50078 1 341 . 1 . 1 83 83 ASP N N 15 120.11 . . 1 . . . . . 129 ASP N . 50078 1 342 . 1 . 1 84 84 VAL H H 1 7.68 . . 1 . . . . . 130 VAL H . 50078 1 343 . 1 . 1 84 84 VAL C C 13 175.11 . . 1 . . . . . 130 VAL C . 50078 1 344 . 1 . 1 84 84 VAL CA C 13 61.55 . . 1 . . . . . 130 VAL CA . 50078 1 345 . 1 . 1 84 84 VAL CB C 13 32.18 . . 1 . . . . . 130 VAL CB . 50078 1 346 . 1 . 1 84 84 VAL N N 15 119.41 . . 1 . . . . . 130 VAL N . 50078 1 347 . 1 . 1 85 85 SER H H 1 7.64 . . 1 . . . . . 131 SER H . 50078 1 348 . 1 . 1 85 85 SER C C 13 178.27 . . 1 . . . . . 131 SER C . 50078 1 349 . 1 . 1 85 85 SER CA C 13 59.84 . . 1 . . . . . 131 SER CA . 50078 1 350 . 1 . 1 85 85 SER CB C 13 64.28 . . 1 . . . . . 131 SER CB . 50078 1 351 . 1 . 1 85 85 SER N N 15 124.83 . . 1 . . . . . 131 SER N . 50078 1 stop_ save_