data_50129 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50129 _Entry.Title ; Backbone assignments of Tau fragment (225-324) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-12-15 _Entry.Accession_date 2019-12-15 _Entry.Last_release_date 2019-12-16 _Entry.Original_release_date 2019-12-16 _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 . _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 Ryosuke Kawawsaki . . . . 50129 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50129 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 422 50129 '15N chemical shifts' 101 50129 '1H chemical shifts' 92 50129 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2020-08-03 . original BMRB . 50129 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 50130 'Tau fragment (224-325) with P301L mutation' 50129 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50129 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 32486218 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Impact of the Hereditary P301L Mutation on the Correlated Conformational Dynamics of Human Tau Protein Revealed by the Paramagnetic Relaxation Enhancement NMR Experiments ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Int. J. Mol. Sci.' _Citation.Journal_name_full 'International journal of molecular sciences' _Citation.Journal_volume 21 _Citation.Journal_issue 11 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1422-0067 _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 . _Citation.Page_last . _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 Ryosuke Kawasaki R. . . . 50129 1 2 Shin-Ichi Tate S. I. . . 50129 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50129 _Assembly.ID 1 _Assembly.Name 'Tau fragment in monomer state' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'TauF4d fragment' 1 $entity_1 . . yes native no no . . . 50129 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50129 _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 ; GSHMKVAVVRTPPKSPSSAK SRLQTAPVPMPDLKNVKSKI GSTENLKHQPGGGKVQIINK KLDLSNVQSKCGSKDNIKHV PGGGSVQIVYKPVDLSKVTS KCGS ; _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 104 _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_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 . GLY . 50129 1 2 . SER . 50129 1 3 . HIS . 50129 1 4 . MET . 50129 1 5 . LYS . 50129 1 6 . VAL . 50129 1 7 . ALA . 50129 1 8 . VAL . 50129 1 9 . VAL . 50129 1 10 . ARG . 50129 1 11 . THR . 50129 1 12 . PRO . 50129 1 13 . PRO . 50129 1 14 . LYS . 50129 1 15 . SER . 50129 1 16 . PRO . 50129 1 17 . SER . 50129 1 18 . SER . 50129 1 19 . ALA . 50129 1 20 . LYS . 50129 1 21 . SER . 50129 1 22 . ARG . 50129 1 23 . LEU . 50129 1 24 . GLN . 50129 1 25 . THR . 50129 1 26 . ALA . 50129 1 27 . PRO . 50129 1 28 . VAL . 50129 1 29 . PRO . 50129 1 30 . MET . 50129 1 31 . PRO . 50129 1 32 . ASP . 50129 1 33 . LEU . 50129 1 34 . LYS . 50129 1 35 . ASN . 50129 1 36 . VAL . 50129 1 37 . LYS . 50129 1 38 . SER . 50129 1 39 . LYS . 50129 1 40 . ILE . 50129 1 41 . GLY . 50129 1 42 . SER . 50129 1 43 . THR . 50129 1 44 . GLU . 50129 1 45 . ASN . 50129 1 46 . LEU . 50129 1 47 . LYS . 50129 1 48 . HIS . 50129 1 49 . GLN . 50129 1 50 . PRO . 50129 1 51 . GLY . 50129 1 52 . GLY . 50129 1 53 . GLY . 50129 1 54 . LYS . 50129 1 55 . VAL . 50129 1 56 . GLN . 50129 1 57 . ILE . 50129 1 58 . ILE . 50129 1 59 . ASN . 50129 1 60 . LYS . 50129 1 61 . LYS . 50129 1 62 . LEU . 50129 1 63 . ASP . 50129 1 64 . LEU . 50129 1 65 . SER . 50129 1 66 . ASN . 50129 1 67 . VAL . 50129 1 68 . GLN . 50129 1 69 . SER . 50129 1 70 . LYS . 50129 1 71 . CYS . 50129 1 72 . GLY . 50129 1 73 . SER . 50129 1 74 . LYS . 50129 1 75 . ASP . 50129 1 76 . ASN . 50129 1 77 . ILE . 50129 1 78 . LYS . 50129 1 79 . HIS . 50129 1 80 . VAL . 50129 1 81 . PRO . 50129 1 82 . GLY . 50129 1 83 . GLY . 50129 1 84 . GLY . 50129 1 85 . SER . 50129 1 86 . VAL . 50129 1 87 . GLN . 50129 1 88 . ILE . 50129 1 89 . VAL . 50129 1 90 . TYR . 50129 1 91 . LYS . 50129 1 92 . PRO . 50129 1 93 . VAL . 50129 1 94 . ASP . 50129 1 95 . LEU . 50129 1 96 . SER . 50129 1 97 . LYS . 50129 1 98 . VAL . 50129 1 99 . THR . 50129 1 100 . SER . 50129 1 101 . LYS . 50129 1 102 . CYS . 50129 1 103 . GLY . 50129 1 104 . SER . 50129 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 50129 1 . SER 2 2 50129 1 . HIS 3 3 50129 1 . MET 4 4 50129 1 . LYS 5 5 50129 1 . VAL 6 6 50129 1 . ALA 7 7 50129 1 . VAL 8 8 50129 1 . VAL 9 9 50129 1 . ARG 10 10 50129 1 . THR 11 11 50129 1 . PRO 12 12 50129 1 . PRO 13 13 50129 1 . LYS 14 14 50129 1 . SER 15 15 50129 1 . PRO 16 16 50129 1 . SER 17 17 50129 1 . SER 18 18 50129 1 . ALA 19 19 50129 1 . LYS 20 20 50129 1 . SER 21 21 50129 1 . ARG 22 22 50129 1 . LEU 23 23 50129 1 . GLN 24 24 50129 1 . THR 25 25 50129 1 . ALA 26 26 50129 1 . PRO 27 27 50129 1 . VAL 28 28 50129 1 . PRO 29 29 50129 1 . MET 30 30 50129 1 . PRO 31 31 50129 1 . ASP 32 32 50129 1 . LEU 33 33 50129 1 . LYS 34 34 50129 1 . ASN 35 35 50129 1 . VAL 36 36 50129 1 . LYS 37 37 50129 1 . SER 38 38 50129 1 . LYS 39 39 50129 1 . ILE 40 40 50129 1 . GLY 41 41 50129 1 . SER 42 42 50129 1 . THR 43 43 50129 1 . GLU 44 44 50129 1 . ASN 45 45 50129 1 . LEU 46 46 50129 1 . LYS 47 47 50129 1 . HIS 48 48 50129 1 . GLN 49 49 50129 1 . PRO 50 50 50129 1 . GLY 51 51 50129 1 . GLY 52 52 50129 1 . GLY 53 53 50129 1 . LYS 54 54 50129 1 . VAL 55 55 50129 1 . GLN 56 56 50129 1 . ILE 57 57 50129 1 . ILE 58 58 50129 1 . ASN 59 59 50129 1 . LYS 60 60 50129 1 . LYS 61 61 50129 1 . LEU 62 62 50129 1 . ASP 63 63 50129 1 . LEU 64 64 50129 1 . SER 65 65 50129 1 . ASN 66 66 50129 1 . VAL 67 67 50129 1 . GLN 68 68 50129 1 . SER 69 69 50129 1 . LYS 70 70 50129 1 . CYS 71 71 50129 1 . GLY 72 72 50129 1 . SER 73 73 50129 1 . LYS 74 74 50129 1 . ASP 75 75 50129 1 . ASN 76 76 50129 1 . ILE 77 77 50129 1 . LYS 78 78 50129 1 . HIS 79 79 50129 1 . VAL 80 80 50129 1 . PRO 81 81 50129 1 . GLY 82 82 50129 1 . GLY 83 83 50129 1 . GLY 84 84 50129 1 . SER 85 85 50129 1 . VAL 86 86 50129 1 . GLN 87 87 50129 1 . ILE 88 88 50129 1 . VAL 89 89 50129 1 . TYR 90 90 50129 1 . LYS 91 91 50129 1 . PRO 92 92 50129 1 . VAL 93 93 50129 1 . ASP 94 94 50129 1 . LEU 95 95 50129 1 . SER 96 96 50129 1 . LYS 97 97 50129 1 . VAL 98 98 50129 1 . THR 99 99 50129 1 . SER 100 100 50129 1 . LYS 101 101 50129 1 . CYS 102 102 50129 1 . GLY 103 103 50129 1 . SER 104 104 50129 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 50129 _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 . . . . . . . . . . . . . 50129 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 50129 _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 . . . plasmid . . pET28a . . . 50129 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50129 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '13C 15N WT tauF4d' _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '94% H2O/6% 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 'wild type TauF4d fragment' '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 0.5 . . mM . . . . 50129 1 2 TRIS 'natural abundance' . . . . . . 50 . . mM . . . . 50129 1 3 DTT 'natural abundance' . . . . . . 1 . . mM . . . . 50129 1 4 'sodium azide' 'natural abundance' . . . . . . 0.03 . . % . . . . 50129 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 50129 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.8 . pH 50129 1 pressure 1 . atm 50129 1 temperature 285 . K 50129 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50129 _Software.ID 1 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details 'MagRO module' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 50129 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 50129 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 50129 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details 'Avance II' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 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 50129 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50129 1 2 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50129 1 3 '3D HN(CA)CO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50129 1 4 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50129 1 5 '3D (H)CC(CO)NNH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50129 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 50129 _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 water 'water proton' . . . . ppm 4.931 internal indirect 0.251449530 . . . . . 50129 1 H 1 water 'water proton' . . . . ppm 4.931 internal direct 1 . . . . . 50129 1 N 15 water 'water proton' . . . . ppm 4.931 internal indirect 0.101329118 . . . . . 50129 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 50129 _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 '2D 1H-15N HSQC' . . . 50129 1 2 '3D HNCO' . . . 50129 1 3 '3D HN(CA)CO' . . . 50129 1 4 '3D HNCACB' . . . 50129 1 5 '3D (H)CC(CO)NNH' . . . 50129 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 3 3 HIS C C 13 177.103 0.300 . 1 . . . . . 3 HIS C . 50129 1 2 . 1 . 1 3 3 HIS CA C 13 55.004 0.300 . 1 . . . . . 3 HIS CA . 50129 1 3 . 1 . 1 3 3 HIS CB C 13 31.706 0.300 . 1 . . . . . 3 HIS CB . 50129 1 4 . 1 . 1 4 4 MET H H 1 8.398 0.030 . 1 . . . . . 4 MET H . 50129 1 5 . 1 . 1 4 4 MET C C 13 175.738 0.300 . 1 . . . . . 4 MET C . 50129 1 6 . 1 . 1 4 4 MET CA C 13 54.828 0.300 . 1 . . . . . 4 MET CA . 50129 1 7 . 1 . 1 4 4 MET CB C 13 32.761 0.300 . 1 . . . . . 4 MET CB . 50129 1 8 . 1 . 1 4 4 MET CG C 13 31.460 0.300 . 1 . . . . . 4 MET CG . 50129 1 9 . 1 . 1 4 4 MET N N 15 120.850 0.300 . 1 . . . . . 4 MET N . 50129 1 10 . 1 . 1 5 5 LYS H H 1 8.384 0.030 . 1 . . . . . 5 LYS H . 50129 1 11 . 1 . 1 5 5 LYS C C 13 176.430 0.300 . 1 . . . . . 5 LYS C . 50129 1 12 . 1 . 1 5 5 LYS CA C 13 56.411 0.300 . 1 . . . . . 5 LYS CA . 50129 1 13 . 1 . 1 5 5 LYS CB C 13 32.812 0.300 . 1 . . . . . 5 LYS CB . 50129 1 14 . 1 . 1 5 5 LYS CG C 13 24.778 0.300 . 1 . . . . . 5 LYS CG . 50129 1 15 . 1 . 1 5 5 LYS CD C 13 29.013 0.300 . 1 . . . . . 5 LYS CD . 50129 1 16 . 1 . 1 5 5 LYS CE C 13 42.095 0.300 . 1 . . . . . 5 LYS CE . 50129 1 17 . 1 . 1 5 5 LYS N N 15 122.849 0.300 . 1 . . . . . 5 LYS N . 50129 1 18 . 1 . 1 6 6 VAL H H 1 8.234 0.030 . 1 . . . . . 6 VAL H . 50129 1 19 . 1 . 1 6 6 VAL C C 13 175.719 0.300 . 1 . . . . . 6 VAL C . 50129 1 20 . 1 . 1 6 6 VAL CA C 13 62.038 0.300 . 1 . . . . . 6 VAL CA . 50129 1 21 . 1 . 1 6 6 VAL CB C 13 32.810 0.300 . 1 . . . . . 6 VAL CB . 50129 1 22 . 1 . 1 6 6 VAL CG1 C 13 20.825 0.300 . 1 . . . . . 6 VAL CG1 . 50129 1 23 . 1 . 1 6 6 VAL CG2 C 13 20.825 0.300 . 1 . . . . . 6 VAL CG2 . 50129 1 24 . 1 . 1 6 6 VAL N N 15 122.386 0.300 . 1 . . . . . 6 VAL N . 50129 1 25 . 1 . 1 7 7 ALA H H 1 8.493 0.030 . 1 . . . . . 7 ALA H . 50129 1 26 . 1 . 1 7 7 ALA C C 13 177.465 0.300 . 1 . . . . . 7 ALA C . 50129 1 27 . 1 . 1 7 7 ALA CA C 13 52.323 0.300 . 1 . . . . . 7 ALA CA . 50129 1 28 . 1 . 1 7 7 ALA CB C 13 19.266 0.300 . 1 . . . . . 7 ALA CB . 50129 1 29 . 1 . 1 7 7 ALA N N 15 128.951 0.300 . 1 . . . . . 7 ALA N . 50129 1 30 . 1 . 1 8 8 VAL H H 1 8.269 0.030 . 1 . . . . . 8 VAL H . 50129 1 31 . 1 . 1 8 8 VAL C C 13 176.119 0.300 . 1 . . . . . 8 VAL C . 50129 1 32 . 1 . 1 8 8 VAL CA C 13 62.345 0.300 . 1 . . . . . 8 VAL CA . 50129 1 33 . 1 . 1 8 8 VAL CB C 13 32.893 0.300 . 1 . . . . . 8 VAL CB . 50129 1 34 . 1 . 1 8 8 VAL CG1 C 13 21.014 0.300 . 1 . . . . . 8 VAL CG1 . 50129 1 35 . 1 . 1 8 8 VAL CG2 C 13 21.014 0.300 . 1 . . . . . 8 VAL CG2 . 50129 1 36 . 1 . 1 8 8 VAL N N 15 121.304 0.300 . 1 . . . . . 8 VAL N . 50129 1 37 . 1 . 1 9 9 VAL H H 1 8.427 0.030 . 1 . . . . . 9 VAL H . 50129 1 38 . 1 . 1 9 9 VAL C C 13 175.980 0.300 . 1 . . . . . 9 VAL C . 50129 1 39 . 1 . 1 9 9 VAL CA C 13 62.301 0.300 . 1 . . . . . 9 VAL CA . 50129 1 40 . 1 . 1 9 9 VAL CB C 13 32.761 0.300 . 1 . . . . . 9 VAL CB . 50129 1 41 . 1 . 1 9 9 VAL CG1 C 13 20.920 0.300 . 1 . . . . . 9 VAL CG1 . 50129 1 42 . 1 . 1 9 9 VAL CG2 C 13 20.920 0.300 . 1 . . . . . 9 VAL CG2 . 50129 1 43 . 1 . 1 9 9 VAL N N 15 126.345 0.300 . 1 . . . . . 9 VAL N . 50129 1 44 . 1 . 1 10 10 ARG H H 1 8.632 0.030 . 1 . . . . . 10 ARG H . 50129 1 45 . 1 . 1 10 10 ARG C C 13 176.072 0.300 . 1 . . . . . 10 ARG C . 50129 1 46 . 1 . 1 10 10 ARG CA C 13 55.752 0.300 . 1 . . . . . 10 ARG CA . 50129 1 47 . 1 . 1 10 10 ARG CB C 13 30.871 0.300 . 1 . . . . . 10 ARG CB . 50129 1 48 . 1 . 1 10 10 ARG CG C 13 27.225 0.300 . 1 . . . . . 10 ARG CG . 50129 1 49 . 1 . 1 10 10 ARG CD C 13 43.224 0.300 . 1 . . . . . 10 ARG CD . 50129 1 50 . 1 . 1 10 10 ARG N N 15 126.660 0.300 . 1 . . . . . 10 ARG N . 50129 1 51 . 1 . 1 11 11 THR H H 1 8.379 0.030 . 1 . . . . . 11 THR H . 50129 1 52 . 1 . 1 11 11 THR C C 13 172.318 0.300 . 1 . . . . . 11 THR C . 50129 1 53 . 1 . 1 11 11 THR CA C 13 59.928 0.300 . 1 . . . . . 11 THR CA . 50129 1 54 . 1 . 1 11 11 THR CB C 13 69.686 0.300 . 1 . . . . . 11 THR CB . 50129 1 55 . 1 . 1 11 11 THR N N 15 119.440 0.300 . 1 . . . . . 11 THR N . 50129 1 56 . 1 . 1 12 12 PRO C C 13 174.627 0.300 . 1 . . . . . 12 PRO C . 50129 1 57 . 1 . 1 12 12 PRO N N 15 140.753 0.300 . 1 . . . . . 12 PRO N . 50129 1 58 . 1 . 1 13 13 PRO C C 13 176.798 0.300 . 1 . . . . . 13 PRO C . 50129 1 59 . 1 . 1 13 13 PRO CA C 13 62.829 0.300 . 1 . . . . . 13 PRO CA . 50129 1 60 . 1 . 1 13 13 PRO CB C 13 32.146 0.300 . 1 . . . . . 13 PRO CB . 50129 1 61 . 1 . 1 13 13 PRO CG C 13 27.319 0.300 . 1 . . . . . 13 PRO CG . 50129 1 62 . 1 . 1 13 13 PRO CD C 13 50.470 0.300 . 1 . . . . . 13 PRO CD . 50129 1 63 . 1 . 1 13 13 PRO N N 15 135.767 0.300 . 1 . . . . . 13 PRO N . 50129 1 64 . 1 . 1 14 14 LYS H H 1 8.515 0.030 . 1 . . . . . 14 LYS H . 50129 1 65 . 1 . 1 14 14 LYS C C 13 176.655 0.300 . 1 . . . . . 14 LYS C . 50129 1 66 . 1 . 1 14 14 LYS CA C 13 56.235 0.300 . 1 . . . . . 14 LYS CA . 50129 1 67 . 1 . 1 14 14 LYS CB C 13 33.157 0.300 . 1 . . . . . 14 LYS CB . 50129 1 68 . 1 . 1 14 14 LYS CG C 13 24.778 0.300 . 1 . . . . . 14 LYS CG . 50129 1 69 . 1 . 1 14 14 LYS CD C 13 29.107 0.300 . 1 . . . . . 14 LYS CD . 50129 1 70 . 1 . 1 14 14 LYS CE C 13 42.189 0.300 . 1 . . . . . 14 LYS CE . 50129 1 71 . 1 . 1 14 14 LYS N N 15 122.011 0.300 . 1 . . . . . 14 LYS N . 50129 1 72 . 1 . 1 15 15 SER H H 1 8.533 0.030 . 1 . . . . . 15 SER H . 50129 1 73 . 1 . 1 15 15 SER C C 13 172.873 0.300 . 1 . . . . . 15 SER C . 50129 1 74 . 1 . 1 15 15 SER CA C 13 56.323 0.300 . 1 . . . . . 15 SER CA . 50129 1 75 . 1 . 1 15 15 SER CB C 13 63.268 0.300 . 1 . . . . . 15 SER CB . 50129 1 76 . 1 . 1 15 15 SER N N 15 119.152 0.300 . 1 . . . . . 15 SER N . 50129 1 77 . 1 . 1 16 16 PRO C C 13 177.184 0.300 . 1 . . . . . 16 PRO C . 50129 1 78 . 1 . 1 16 16 PRO CA C 13 63.458 0.300 . 1 . . . . . 16 PRO CA . 50129 1 79 . 1 . 1 16 16 PRO CB C 13 32.119 0.300 . 1 . . . . . 16 PRO CB . 50129 1 80 . 1 . 1 16 16 PRO CG C 13 27.319 0.300 . 1 . . . . . 16 PRO CG . 50129 1 81 . 1 . 1 16 16 PRO CD C 13 50.941 0.300 . 1 . . . . . 16 PRO CD . 50129 1 82 . 1 . 1 16 16 PRO N N 15 138.218 0.300 . 1 . . . . . 16 PRO N . 50129 1 83 . 1 . 1 17 17 SER H H 1 8.510 0.030 . 1 . . . . . 17 SER H . 50129 1 84 . 1 . 1 17 17 SER C C 13 174.935 0.300 . 1 . . . . . 17 SER C . 50129 1 85 . 1 . 1 17 17 SER CA C 13 58.554 0.300 . 1 . . . . . 17 SER CA . 50129 1 86 . 1 . 1 17 17 SER CB C 13 63.909 0.300 . 1 . . . . . 17 SER CB . 50129 1 87 . 1 . 1 17 17 SER N N 15 116.182 0.300 . 1 . . . . . 17 SER N . 50129 1 88 . 1 . 1 18 18 SER H H 1 8.417 0.030 . 1 . . . . . 18 SER H . 50129 1 89 . 1 . 1 18 18 SER C C 13 174.517 0.300 . 1 . . . . . 18 SER C . 50129 1 90 . 1 . 1 18 18 SER CA C 13 58.407 0.300 . 1 . . . . . 18 SER CA . 50129 1 91 . 1 . 1 18 18 SER CB C 13 64.018 0.300 . 1 . . . . . 18 SER CB . 50129 1 92 . 1 . 1 18 18 SER N N 15 118.350 0.300 . 1 . . . . . 18 SER N . 50129 1 93 . 1 . 1 19 19 ALA H H 1 8.374 0.030 . 1 . . . . . 19 ALA H . 50129 1 94 . 1 . 1 19 19 ALA C C 13 178.088 0.300 . 1 . . . . . 19 ALA C . 50129 1 95 . 1 . 1 19 19 ALA CA C 13 52.982 0.300 . 1 . . . . . 19 ALA CA . 50129 1 96 . 1 . 1 19 19 ALA CB C 13 18.958 0.300 . 1 . . . . . 19 ALA CB . 50129 1 97 . 1 . 1 19 19 ALA N N 15 126.080 0.300 . 1 . . . . . 19 ALA N . 50129 1 98 . 1 . 1 20 20 LYS H H 1 8.317 0.030 . 1 . . . . . 20 LYS H . 50129 1 99 . 1 . 1 20 20 LYS C C 13 177.019 0.300 . 1 . . . . . 20 LYS C . 50129 1 100 . 1 . 1 20 20 LYS CA C 13 56.543 0.300 . 1 . . . . . 20 LYS CA . 50129 1 101 . 1 . 1 20 20 LYS CB C 13 32.981 0.300 . 1 . . . . . 20 LYS CB . 50129 1 102 . 1 . 1 20 20 LYS CG C 13 24.872 0.300 . 1 . . . . . 20 LYS CG . 50129 1 103 . 1 . 1 20 20 LYS CD C 13 29.201 0.300 . 1 . . . . . 20 LYS CD . 50129 1 104 . 1 . 1 20 20 LYS CE C 13 42.000 0.300 . 1 . . . . . 20 LYS CE . 50129 1 105 . 1 . 1 20 20 LYS N N 15 120.340 0.300 . 1 . . . . . 20 LYS N . 50129 1 106 . 1 . 1 21 21 SER H H 1 8.301 0.030 . 1 . . . . . 21 SER H . 50129 1 107 . 1 . 1 21 21 SER C C 13 174.706 0.300 . 1 . . . . . 21 SER C . 50129 1 108 . 1 . 1 21 21 SER CA C 13 58.565 0.300 . 1 . . . . . 21 SER CA . 50129 1 109 . 1 . 1 21 21 SER CB C 13 63.752 0.300 . 1 . . . . . 21 SER CB . 50129 1 110 . 1 . 1 21 21 SER N N 15 116.929 0.300 . 1 . . . . . 21 SER N . 50129 1 111 . 1 . 1 22 22 ARG H H 1 8.417 0.030 . 1 . . . . . 22 ARG H . 50129 1 112 . 1 . 1 22 22 ARG C C 13 176.304 0.300 . 1 . . . . . 22 ARG C . 50129 1 113 . 1 . 1 22 22 ARG CA C 13 56.323 0.300 . 1 . . . . . 22 ARG CA . 50129 1 114 . 1 . 1 22 22 ARG CB C 13 30.695 0.300 . 1 . . . . . 22 ARG CB . 50129 1 115 . 1 . 1 22 22 ARG CG C 13 27.131 0.300 . 1 . . . . . 22 ARG CG . 50129 1 116 . 1 . 1 22 22 ARG CD C 13 43.318 0.300 . 1 . . . . . 22 ARG CD . 50129 1 117 . 1 . 1 22 22 ARG N N 15 123.209 0.300 . 1 . . . . . 22 ARG N . 50129 1 118 . 1 . 1 23 23 LEU H H 1 8.254 0.030 . 1 . . . . . 23 LEU H . 50129 1 119 . 1 . 1 23 23 LEU C C 13 177.364 0.300 . 1 . . . . . 23 LEU C . 50129 1 120 . 1 . 1 23 23 LEU CA C 13 55.268 0.300 . 1 . . . . . 23 LEU CA . 50129 1 121 . 1 . 1 23 23 LEU CB C 13 42.344 0.300 . 1 . . . . . 23 LEU CB . 50129 1 122 . 1 . 1 23 23 LEU CG C 13 27.037 0.300 . 1 . . . . . 23 LEU CG . 50129 1 123 . 1 . 1 23 23 LEU CD1 C 13 24.778 0.300 . 2 . . . . . 23 LEU CD1 . 50129 1 124 . 1 . 1 23 23 LEU CD2 C 13 23.461 0.300 . 2 . . . . . 23 LEU CD2 . 50129 1 125 . 1 . 1 23 23 LEU N N 15 123.077 0.300 . 1 . . . . . 23 LEU N . 50129 1 126 . 1 . 1 24 24 GLN H H 1 8.471 0.030 . 1 . . . . . 24 GLN H . 50129 1 127 . 1 . 1 24 24 GLN C C 13 175.998 0.300 . 1 . . . . . 24 GLN C . 50129 1 128 . 1 . 1 24 24 GLN CA C 13 55.708 0.300 . 1 . . . . . 24 GLN CA . 50129 1 129 . 1 . 1 24 24 GLN CB C 13 29.552 0.300 . 1 . . . . . 24 GLN CB . 50129 1 130 . 1 . 1 24 24 GLN CG C 13 33.813 0.300 . 1 . . . . . 24 GLN CG . 50129 1 131 . 1 . 1 24 24 GLN N N 15 121.879 0.300 . 1 . . . . . 24 GLN N . 50129 1 132 . 1 . 1 25 25 THR H H 1 8.215 0.030 . 1 . . . . . 25 THR H . 50129 1 133 . 1 . 1 25 25 THR C C 13 173.916 0.300 . 1 . . . . . 25 THR C . 50129 1 134 . 1 . 1 25 25 THR CA C 13 61.642 0.300 . 1 . . . . . 25 THR CA . 50129 1 135 . 1 . 1 25 25 THR CB C 13 69.953 0.300 . 1 . . . . . 25 THR CB . 50129 1 136 . 1 . 1 25 25 THR CG2 C 13 21.767 0.300 . 1 . . . . . 25 THR CG2 . 50129 1 137 . 1 . 1 25 25 THR N N 15 116.175 0.300 . 1 . . . . . 25 THR N . 50129 1 138 . 1 . 1 26 26 ALA H H 1 8.407 0.030 . 1 . . . . . 26 ALA H . 50129 1 139 . 1 . 1 26 26 ALA C C 13 175.392 0.300 . 1 . . . . . 26 ALA C . 50129 1 140 . 1 . 1 26 26 ALA CA C 13 50.696 0.300 . 1 . . . . . 26 ALA CA . 50129 1 141 . 1 . 1 26 26 ALA CB C 13 18.167 0.300 . 1 . . . . . 26 ALA CB . 50129 1 142 . 1 . 1 26 26 ALA N N 15 128.260 0.300 . 1 . . . . . 26 ALA N . 50129 1 143 . 1 . 1 27 27 PRO C C 13 176.689 0.300 . 1 . . . . . 27 PRO C . 50129 1 144 . 1 . 1 27 27 PRO CA C 13 62.741 0.300 . 1 . . . . . 27 PRO CA . 50129 1 145 . 1 . 1 27 27 PRO CB C 13 32.058 0.300 . 1 . . . . . 27 PRO CB . 50129 1 146 . 1 . 1 27 27 PRO CG C 13 27.319 0.300 . 1 . . . . . 27 PRO CG . 50129 1 147 . 1 . 1 27 27 PRO CD C 13 50.565 0.300 . 1 . . . . . 27 PRO CD . 50129 1 148 . 1 . 1 27 27 PRO N N 15 135.692 0.300 . 1 . . . . . 27 PRO N . 50129 1 149 . 1 . 1 28 28 VAL H H 1 8.351 0.030 . 1 . . . . . 28 VAL H . 50129 1 150 . 1 . 1 28 28 VAL C C 13 174.620 0.300 . 1 . . . . . 28 VAL C . 50129 1 151 . 1 . 1 28 28 VAL CA C 13 60.016 0.300 . 1 . . . . . 28 VAL CA . 50129 1 152 . 1 . 1 28 28 VAL CB C 13 32.673 0.300 . 1 . . . . . 28 VAL CB . 50129 1 153 . 1 . 1 28 28 VAL N N 15 122.529 0.300 . 1 . . . . . 28 VAL N . 50129 1 154 . 1 . 1 29 29 PRO C C 13 176.622 0.300 . 1 . . . . . 29 PRO C . 50129 1 155 . 1 . 1 29 29 PRO CA C 13 63.005 0.300 . 1 . . . . . 29 PRO CA . 50129 1 156 . 1 . 1 29 29 PRO CB C 13 32.146 0.300 . 1 . . . . . 29 PRO CB . 50129 1 157 . 1 . 1 29 29 PRO CG C 13 27.413 0.300 . 1 . . . . . 29 PRO CG . 50129 1 158 . 1 . 1 29 29 PRO CD C 13 50.847 0.300 . 1 . . . . . 29 PRO CD . 50129 1 159 . 1 . 1 29 29 PRO N N 15 139.570 0.300 . 1 . . . . . 29 PRO N . 50129 1 160 . 1 . 1 30 30 MET H H 1 8.531 0.030 . 1 . . . . . 30 MET H . 50129 1 161 . 1 . 1 30 30 MET C C 13 174.538 0.300 . 1 . . . . . 30 MET C . 50129 1 162 . 1 . 1 30 30 MET CA C 13 53.334 0.300 . 1 . . . . . 30 MET CA . 50129 1 163 . 1 . 1 30 30 MET CB C 13 32.321 0.300 . 1 . . . . . 30 MET CB . 50129 1 164 . 1 . 1 30 30 MET N N 15 122.331 0.300 . 1 . . . . . 30 MET N . 50129 1 165 . 1 . 1 31 31 PRO C C 13 176.314 0.300 . 1 . . . . . 31 PRO C . 50129 1 166 . 1 . 1 31 31 PRO CA C 13 63.093 0.300 . 1 . . . . . 31 PRO CA . 50129 1 167 . 1 . 1 31 31 PRO CB C 13 32.233 0.300 . 1 . . . . . 31 PRO CB . 50129 1 168 . 1 . 1 31 31 PRO CG C 13 27.413 0.300 . 1 . . . . . 31 PRO CG . 50129 1 169 . 1 . 1 31 31 PRO CD C 13 50.753 0.300 . 1 . . . . . 31 PRO CD . 50129 1 170 . 1 . 1 31 31 PRO N N 15 137.082 0.300 . 1 . . . . . 31 PRO N . 50129 1 171 . 1 . 1 32 32 ASP H H 1 8.514 0.030 . 1 . . . . . 32 ASP H . 50129 1 172 . 1 . 1 32 32 ASP C C 13 176.618 0.300 . 1 . . . . . 32 ASP C . 50129 1 173 . 1 . 1 32 32 ASP CA C 13 54.081 0.300 . 1 . . . . . 32 ASP CA . 50129 1 174 . 1 . 1 32 32 ASP CB C 13 40.981 0.300 . 1 . . . . . 32 ASP CB . 50129 1 175 . 1 . 1 32 32 ASP N N 15 120.899 0.300 . 1 . . . . . 32 ASP N . 50129 1 176 . 1 . 1 33 33 LEU H H 1 8.372 0.030 . 1 . . . . . 33 LEU H . 50129 1 177 . 1 . 1 33 33 LEU C C 13 177.870 0.300 . 1 . . . . . 33 LEU C . 50129 1 178 . 1 . 1 33 33 LEU CA C 13 55.532 0.300 . 1 . . . . . 33 LEU CA . 50129 1 179 . 1 . 1 33 33 LEU CB C 13 41.773 0.300 . 1 . . . . . 33 LEU CB . 50129 1 180 . 1 . 1 33 33 LEU CG C 13 26.849 0.300 . 1 . . . . . 33 LEU CG . 50129 1 181 . 1 . 1 33 33 LEU CD1 C 13 25.060 0.300 . 2 . . . . . 33 LEU CD1 . 50129 1 182 . 1 . 1 33 33 LEU CD2 C 13 23.084 0.300 . 2 . . . . . 33 LEU CD2 . 50129 1 183 . 1 . 1 33 33 LEU N N 15 124.005 0.300 . 1 . . . . . 33 LEU N . 50129 1 184 . 1 . 1 34 34 LYS H H 1 8.364 0.030 . 1 . . . . . 34 LYS H . 50129 1 185 . 1 . 1 34 34 LYS C C 13 176.636 0.300 . 1 . . . . . 34 LYS C . 50129 1 186 . 1 . 1 34 34 LYS CA C 13 56.894 0.300 . 1 . . . . . 34 LYS CA . 50129 1 187 . 1 . 1 34 34 LYS CB C 13 32.541 0.300 . 1 . . . . . 34 LYS CB . 50129 1 188 . 1 . 1 34 34 LYS CG C 13 24.872 0.300 . 1 . . . . . 34 LYS CG . 50129 1 189 . 1 . 1 34 34 LYS CD C 13 29.013 0.300 . 1 . . . . . 34 LYS CD . 50129 1 190 . 1 . 1 34 34 LYS CE C 13 42.000 0.300 . 1 . . . . . 34 LYS CE . 50129 1 191 . 1 . 1 34 34 LYS N N 15 120.529 0.300 . 1 . . . . . 34 LYS N . 50129 1 192 . 1 . 1 35 35 ASN H H 1 8.322 0.030 . 1 . . . . . 35 ASN H . 50129 1 193 . 1 . 1 35 35 ASN C C 13 175.190 0.300 . 1 . . . . . 35 ASN C . 50129 1 194 . 1 . 1 35 35 ASN CA C 13 53.290 0.300 . 1 . . . . . 35 ASN CA . 50129 1 195 . 1 . 1 35 35 ASN CB C 13 38.739 0.300 . 1 . . . . . 35 ASN CB . 50129 1 196 . 1 . 1 35 35 ASN N N 15 118.722 0.300 . 1 . . . . . 35 ASN N . 50129 1 197 . 1 . 1 36 36 VAL H H 1 8.042 0.030 . 1 . . . . . 36 VAL H . 50129 1 198 . 1 . 1 36 36 VAL C C 13 176.382 0.300 . 1 . . . . . 36 VAL C . 50129 1 199 . 1 . 1 36 36 VAL CA C 13 62.653 0.300 . 1 . . . . . 36 VAL CA . 50129 1 200 . 1 . 1 36 36 VAL CB C 13 32.585 0.300 . 1 . . . . . 36 VAL CB . 50129 1 201 . 1 . 1 36 36 VAL CG1 C 13 20.920 0.300 . 1 . . . . . 36 VAL CG1 . 50129 1 202 . 1 . 1 36 36 VAL CG2 C 13 20.920 0.300 . 1 . . . . . 36 VAL CG2 . 50129 1 203 . 1 . 1 36 36 VAL N N 15 120.676 0.300 . 1 . . . . . 36 VAL N . 50129 1 204 . 1 . 1 37 37 LYS H H 1 8.498 0.030 . 1 . . . . . 37 LYS H . 50129 1 205 . 1 . 1 37 37 LYS C C 13 176.743 0.300 . 1 . . . . . 37 LYS C . 50129 1 206 . 1 . 1 37 37 LYS CA C 13 56.411 0.300 . 1 . . . . . 37 LYS CA . 50129 1 207 . 1 . 1 37 37 LYS CB C 13 32.893 0.300 . 1 . . . . . 37 LYS CB . 50129 1 208 . 1 . 1 37 37 LYS CG C 13 24.872 0.300 . 1 . . . . . 37 LYS CG . 50129 1 209 . 1 . 1 37 37 LYS CD C 13 28.919 0.300 . 1 . . . . . 37 LYS CD . 50129 1 210 . 1 . 1 37 37 LYS CE C 13 42.095 0.300 . 1 . . . . . 37 LYS CE . 50129 1 211 . 1 . 1 37 37 LYS N N 15 125.214 0.300 . 1 . . . . . 37 LYS N . 50129 1 212 . 1 . 1 38 38 SER H H 1 8.338 0.030 . 1 . . . . . 38 SER H . 50129 1 213 . 1 . 1 38 38 SER C C 13 174.524 0.300 . 1 . . . . . 38 SER C . 50129 1 214 . 1 . 1 38 38 SER CA C 13 58.433 0.300 . 1 . . . . . 38 SER CA . 50129 1 215 . 1 . 1 38 38 SER CB C 13 63.910 0.300 . 1 . . . . . 38 SER CB . 50129 1 216 . 1 . 1 38 38 SER N N 15 117.302 0.300 . 1 . . . . . 38 SER N . 50129 1 217 . 1 . 1 39 39 LYS H H 1 8.484 0.030 . 1 . . . . . 39 LYS H . 50129 1 218 . 1 . 1 39 39 LYS C C 13 176.692 0.300 . 1 . . . . . 39 LYS C . 50129 1 219 . 1 . 1 39 39 LYS CA C 13 56.323 0.300 . 1 . . . . . 39 LYS CA . 50129 1 220 . 1 . 1 39 39 LYS CB C 13 32.893 0.300 . 1 . . . . . 39 LYS CB . 50129 1 221 . 1 . 1 39 39 LYS CG C 13 24.778 0.300 . 1 . . . . . 39 LYS CG . 50129 1 222 . 1 . 1 39 39 LYS CD C 13 29.013 0.300 . 1 . . . . . 39 LYS CD . 50129 1 223 . 1 . 1 39 39 LYS CE C 13 42.095 0.300 . 1 . . . . . 39 LYS CE . 50129 1 224 . 1 . 1 39 39 LYS N N 15 123.803 0.300 . 1 . . . . . 39 LYS N . 50129 1 225 . 1 . 1 40 40 ILE H H 1 8.256 0.030 . 1 . . . . . 40 ILE H . 50129 1 226 . 1 . 1 40 40 ILE C C 13 176.889 0.300 . 1 . . . . . 40 ILE C . 50129 1 227 . 1 . 1 40 40 ILE CA C 13 61.598 0.300 . 1 . . . . . 40 ILE CA . 50129 1 228 . 1 . 1 40 40 ILE CB C 13 38.520 0.300 . 1 . . . . . 40 ILE CB . 50129 1 229 . 1 . 1 40 40 ILE CG1 C 13 27.413 0.300 . 1 . . . . . 40 ILE CG1 . 50129 1 230 . 1 . 1 40 40 ILE CG2 C 13 17.437 0.300 . 1 . . . . . 40 ILE CG2 . 50129 1 231 . 1 . 1 40 40 ILE CD1 C 13 12.826 0.300 . 1 . . . . . 40 ILE CD1 . 50129 1 232 . 1 . 1 40 40 ILE N N 15 122.664 0.300 . 1 . . . . . 40 ILE N . 50129 1 233 . 1 . 1 41 41 GLY H H 1 8.631 0.030 . 1 . . . . . 41 GLY H . 50129 1 234 . 1 . 1 41 41 GLY C C 13 174.178 0.300 . 1 . . . . . 41 GLY C . 50129 1 235 . 1 . 1 41 41 GLY CA C 13 45.245 0.300 . 1 . . . . . 41 GLY CA . 50129 1 236 . 1 . 1 41 41 GLY N N 15 113.727 0.300 . 1 . . . . . 41 GLY N . 50129 1 237 . 1 . 1 42 42 SER H H 1 8.310 0.030 . 1 . . . . . 42 SER H . 50129 1 238 . 1 . 1 42 42 SER C C 13 175.311 0.300 . 1 . . . . . 42 SER C . 50129 1 239 . 1 . 1 42 42 SER CA C 13 58.301 0.300 . 1 . . . . . 42 SER CA . 50129 1 240 . 1 . 1 42 42 SER CB C 13 64.016 0.300 . 1 . . . . . 42 SER CB . 50129 1 241 . 1 . 1 42 42 SER N N 15 115.759 0.300 . 1 . . . . . 42 SER N . 50129 1 242 . 1 . 1 43 43 THR H H 1 8.420 0.030 . 1 . . . . . 43 THR H . 50129 1 243 . 1 . 1 43 43 THR C C 13 174.957 0.300 . 1 . . . . . 43 THR C . 50129 1 244 . 1 . 1 43 43 THR CA C 13 62.126 0.300 . 1 . . . . . 43 THR CA . 50129 1 245 . 1 . 1 43 43 THR CB C 13 69.511 0.300 . 1 . . . . . 43 THR CB . 50129 1 246 . 1 . 1 43 43 THR CG2 C 13 21.672 0.300 . 1 . . . . . 43 THR CG2 . 50129 1 247 . 1 . 1 43 43 THR N N 15 115.978 0.300 . 1 . . . . . 43 THR N . 50129 1 248 . 1 . 1 44 44 GLU H H 1 8.463 0.030 . 1 . . . . . 44 GLU H . 50129 1 249 . 1 . 1 44 44 GLU C C 13 176.269 0.300 . 1 . . . . . 44 GLU C . 50129 1 250 . 1 . 1 44 44 GLU CA C 13 56.982 0.300 . 1 . . . . . 44 GLU CA . 50129 1 251 . 1 . 1 44 44 GLU CB C 13 30.123 0.300 . 1 . . . . . 44 GLU CB . 50129 1 252 . 1 . 1 44 44 GLU CG C 13 36.166 0.300 . 1 . . . . . 44 GLU CG . 50129 1 253 . 1 . 1 44 44 GLU N N 15 123.160 0.300 . 1 . . . . . 44 GLU N . 50129 1 254 . 1 . 1 45 45 ASN H H 1 8.522 0.030 . 1 . . . . . 45 ASN H . 50129 1 255 . 1 . 1 45 45 ASN C C 13 175.317 0.300 . 1 . . . . . 45 ASN C . 50129 1 256 . 1 . 1 45 45 ASN CA C 13 53.334 0.300 . 1 . . . . . 45 ASN CA . 50129 1 257 . 1 . 1 45 45 ASN CB C 13 38.651 0.300 . 1 . . . . . 45 ASN CB . 50129 1 258 . 1 . 1 45 45 ASN N N 15 119.537 0.300 . 1 . . . . . 45 ASN N . 50129 1 259 . 1 . 1 46 46 LEU H H 1 8.223 0.030 . 1 . . . . . 46 LEU H . 50129 1 260 . 1 . 1 46 46 LEU C C 13 177.516 0.300 . 1 . . . . . 46 LEU C . 50129 1 261 . 1 . 1 46 46 LEU CA C 13 55.532 0.300 . 1 . . . . . 46 LEU CA . 50129 1 262 . 1 . 1 46 46 LEU CB C 13 42.300 0.300 . 1 . . . . . 46 LEU CB . 50129 1 263 . 1 . 1 46 46 LEU CG C 13 26.943 0.300 . 1 . . . . . 46 LEU CG . 50129 1 264 . 1 . 1 46 46 LEU CD1 C 13 25.060 0.300 . 2 . . . . . 46 LEU CD1 . 50129 1 265 . 1 . 1 46 46 LEU CD2 C 13 23.272 0.300 . 2 . . . . . 46 LEU CD2 . 50129 1 266 . 1 . 1 46 46 LEU N N 15 122.463 0.300 . 1 . . . . . 46 LEU N . 50129 1 267 . 1 . 1 47 47 LYS H H 1 8.242 0.030 . 1 . . . . . 47 LYS H . 50129 1 268 . 1 . 1 47 47 LYS C C 13 176.336 0.300 . 1 . . . . . 47 LYS C . 50129 1 269 . 1 . 1 47 47 LYS CA C 13 56.499 0.300 . 1 . . . . . 47 LYS CA . 50129 1 270 . 1 . 1 47 47 LYS CB C 13 32.761 0.300 . 1 . . . . . 47 LYS CB . 50129 1 271 . 1 . 1 47 47 LYS CG C 13 24.778 0.300 . 1 . . . . . 47 LYS CG . 50129 1 272 . 1 . 1 47 47 LYS CD C 13 29.107 0.300 . 1 . . . . . 47 LYS CD . 50129 1 273 . 1 . 1 47 47 LYS CE C 13 42.095 0.300 . 1 . . . . . 47 LYS CE . 50129 1 274 . 1 . 1 47 47 LYS N N 15 121.277 0.300 . 1 . . . . . 47 LYS N . 50129 1 275 . 1 . 1 48 48 HIS H H 1 8.217 0.030 . 1 . . . . . 48 HIS H . 50129 1 276 . 1 . 1 48 48 HIS C C 13 175.130 0.300 . 1 . . . . . 48 HIS C . 50129 1 277 . 1 . 1 48 48 HIS CA C 13 56.191 0.300 . 1 . . . . . 48 HIS CA . 50129 1 278 . 1 . 1 48 48 HIS CB C 13 30.959 0.300 . 1 . . . . . 48 HIS CB . 50129 1 279 . 1 . 1 48 48 HIS N N 15 120.449 0.300 . 1 . . . . . 48 HIS N . 50129 1 280 . 1 . 1 49 49 GLN H H 1 8.359 0.030 . 1 . . . . . 49 GLN H . 50129 1 281 . 1 . 1 49 49 GLN C C 13 173.841 0.300 . 1 . . . . . 49 GLN C . 50129 1 282 . 1 . 1 49 49 GLN CA C 13 53.422 0.300 . 1 . . . . . 49 GLN CA . 50129 1 283 . 1 . 1 49 49 GLN CB C 13 28.893 0.300 . 1 . . . . . 49 GLN CB . 50129 1 284 . 1 . 1 49 49 GLN N N 15 123.282 0.300 . 1 . . . . . 49 GLN N . 50129 1 285 . 1 . 1 50 50 PRO C C 13 177.780 0.300 . 1 . . . . . 50 PRO C . 50129 1 286 . 1 . 1 50 50 PRO CA C 13 63.444 0.300 . 1 . . . . . 50 PRO CA . 50129 1 287 . 1 . 1 50 50 PRO CB C 13 31.970 0.300 . 1 . . . . . 50 PRO CB . 50129 1 288 . 1 . 1 50 50 PRO CG C 13 27.413 0.300 . 1 . . . . . 50 PRO CG . 50129 1 289 . 1 . 1 50 50 PRO CD C 13 50.753 0.300 . 1 . . . . . 50 PRO CD . 50129 1 290 . 1 . 1 50 50 PRO N N 15 137.683 0.300 . 1 . . . . . 50 PRO N . 50129 1 291 . 1 . 1 51 51 GLY H H 1 8.707 0.030 . 1 . . . . . 51 GLY H . 50129 1 292 . 1 . 1 51 51 GLY C C 13 175.020 0.300 . 1 . . . . . 51 GLY C . 50129 1 293 . 1 . 1 51 51 GLY CA C 13 45.421 0.300 . 1 . . . . . 51 GLY CA . 50129 1 294 . 1 . 1 51 51 GLY N N 15 110.279 0.300 . 1 . . . . . 51 GLY N . 50129 1 295 . 1 . 1 52 52 GLY H H 1 8.409 0.030 . 1 . . . . . 52 GLY H . 50129 1 296 . 1 . 1 52 52 GLY C C 13 174.810 0.300 . 1 . . . . . 52 GLY C . 50129 1 297 . 1 . 1 52 52 GLY CA C 13 45.465 0.300 . 1 . . . . . 52 GLY CA . 50129 1 298 . 1 . 1 52 52 GLY N N 15 108.853 0.300 . 1 . . . . . 52 GLY N . 50129 1 299 . 1 . 1 53 53 GLY H H 1 8.396 0.030 . 1 . . . . . 53 GLY H . 50129 1 300 . 1 . 1 53 53 GLY C C 13 174.026 0.300 . 1 . . . . . 53 GLY C . 50129 1 301 . 1 . 1 53 53 GLY CA C 13 45.245 0.300 . 1 . . . . . 53 GLY CA . 50129 1 302 . 1 . 1 53 53 GLY N N 15 108.739 0.300 . 1 . . . . . 53 GLY N . 50129 1 303 . 1 . 1 54 54 LYS H H 1 8.229 0.030 . 1 . . . . . 54 LYS H . 50129 1 304 . 1 . 1 54 54 LYS C C 13 176.707 0.300 . 1 . . . . . 54 LYS C . 50129 1 305 . 1 . 1 54 54 LYS CA C 13 56.235 0.300 . 1 . . . . . 54 LYS CA . 50129 1 306 . 1 . 1 54 54 LYS CB C 13 32.981 0.300 . 1 . . . . . 54 LYS CB . 50129 1 307 . 1 . 1 54 54 LYS CG C 13 24.778 0.300 . 1 . . . . . 54 LYS CG . 50129 1 308 . 1 . 1 54 54 LYS CD C 13 29.107 0.300 . 1 . . . . . 54 LYS CD . 50129 1 309 . 1 . 1 54 54 LYS CE C 13 42.095 0.300 . 1 . . . . . 54 LYS CE . 50129 1 310 . 1 . 1 54 54 LYS N N 15 120.925 0.300 . 1 . . . . . 54 LYS N . 50129 1 311 . 1 . 1 55 55 VAL H H 1 8.274 0.030 . 1 . . . . . 55 VAL H . 50129 1 312 . 1 . 1 55 55 VAL C C 13 175.992 0.300 . 1 . . . . . 55 VAL C . 50129 1 313 . 1 . 1 55 55 VAL CA C 13 62.389 0.300 . 1 . . . . . 55 VAL CA . 50129 1 314 . 1 . 1 55 55 VAL CB C 13 32.761 0.300 . 1 . . . . . 55 VAL CB . 50129 1 315 . 1 . 1 55 55 VAL CG1 C 13 21.014 0.300 . 1 . . . . . 55 VAL CG1 . 50129 1 316 . 1 . 1 55 55 VAL CG2 C 13 21.014 0.300 . 1 . . . . . 55 VAL CG2 . 50129 1 317 . 1 . 1 55 55 VAL N N 15 122.455 0.300 . 1 . . . . . 55 VAL N . 50129 1 318 . 1 . 1 56 56 GLN H H 1 8.598 0.030 . 1 . . . . . 56 GLN H . 50129 1 319 . 1 . 1 56 56 GLN C C 13 175.554 0.300 . 1 . . . . . 56 GLN C . 50129 1 320 . 1 . 1 56 56 GLN CA C 13 55.576 0.300 . 1 . . . . . 56 GLN CA . 50129 1 321 . 1 . 1 56 56 GLN CB C 13 29.640 0.300 . 1 . . . . . 56 GLN CB . 50129 1 322 . 1 . 1 56 56 GLN CG C 13 33.625 0.300 . 1 . . . . . 56 GLN CG . 50129 1 323 . 1 . 1 56 56 GLN N N 15 125.570 0.300 . 1 . . . . . 56 GLN N . 50129 1 324 . 1 . 1 57 57 ILE H H 1 8.437 0.030 . 1 . . . . . 57 ILE H . 50129 1 325 . 1 . 1 57 57 ILE C C 13 176.108 0.300 . 1 . . . . . 57 ILE C . 50129 1 326 . 1 . 1 57 57 ILE CA C 13 61.026 0.300 . 1 . . . . . 57 ILE CA . 50129 1 327 . 1 . 1 57 57 ILE CB C 13 38.564 0.300 . 1 . . . . . 57 ILE CB . 50129 1 328 . 1 . 1 57 57 ILE CG1 C 13 27.319 0.300 . 1 . . . . . 57 ILE CG1 . 50129 1 329 . 1 . 1 57 57 ILE CG2 C 13 17.532 0.300 . 1 . . . . . 57 ILE CG2 . 50129 1 330 . 1 . 1 57 57 ILE CD1 C 13 12.732 0.300 . 1 . . . . . 57 ILE CD1 . 50129 1 331 . 1 . 1 57 57 ILE N N 15 124.463 0.300 . 1 . . . . . 57 ILE N . 50129 1 332 . 1 . 1 58 58 ILE H H 1 8.414 0.030 . 1 . . . . . 58 ILE H . 50129 1 333 . 1 . 1 58 58 ILE C C 13 175.710 0.300 . 1 . . . . . 58 ILE C . 50129 1 334 . 1 . 1 58 58 ILE CA C 13 60.851 0.300 . 1 . . . . . 58 ILE CA . 50129 1 335 . 1 . 1 58 58 ILE CB C 13 38.651 0.300 . 1 . . . . . 58 ILE CB . 50129 1 336 . 1 . 1 58 58 ILE CG1 C 13 27.319 0.300 . 1 . . . . . 58 ILE CG1 . 50129 1 337 . 1 . 1 58 58 ILE CG2 C 13 17.343 0.300 . 1 . . . . . 58 ILE CG2 . 50129 1 338 . 1 . 1 58 58 ILE CD1 C 13 12.732 0.300 . 1 . . . . . 58 ILE CD1 . 50129 1 339 . 1 . 1 58 58 ILE N N 15 126.477 0.300 . 1 . . . . . 58 ILE N . 50129 1 340 . 1 . 1 59 59 ASN H H 1 8.654 0.030 . 1 . . . . . 59 ASN H . 50129 1 341 . 1 . 1 59 59 ASN C C 13 175.023 0.300 . 1 . . . . . 59 ASN C . 50129 1 342 . 1 . 1 59 59 ASN CA C 13 53.026 0.300 . 1 . . . . . 59 ASN CA . 50129 1 343 . 1 . 1 59 59 ASN CB C 13 39.003 0.300 . 1 . . . . . 59 ASN CB . 50129 1 344 . 1 . 1 59 59 ASN N N 15 124.280 0.300 . 1 . . . . . 59 ASN N . 50129 1 345 . 1 . 1 60 60 LYS H H 1 8.450 0.030 . 1 . . . . . 60 LYS H . 50129 1 346 . 1 . 1 60 60 LYS C C 13 176.398 0.300 . 1 . . . . . 60 LYS C . 50129 1 347 . 1 . 1 60 60 LYS CA C 13 56.558 0.300 . 1 . . . . . 60 LYS CA . 50129 1 348 . 1 . 1 60 60 LYS CB C 13 32.849 0.300 . 1 . . . . . 60 LYS CB . 50129 1 349 . 1 . 1 60 60 LYS CG C 13 24.778 0.300 . 1 . . . . . 60 LYS CG . 50129 1 350 . 1 . 1 60 60 LYS CD C 13 29.107 0.300 . 1 . . . . . 60 LYS CD . 50129 1 351 . 1 . 1 60 60 LYS CE C 13 42.095 0.300 . 1 . . . . . 60 LYS CE . 50129 1 352 . 1 . 1 60 60 LYS N N 15 123.207 0.300 . 1 . . . . . 60 LYS N . 50129 1 353 . 1 . 1 61 61 LYS H H 1 8.392 0.030 . 1 . . . . . 61 LYS H . 50129 1 354 . 1 . 1 61 61 LYS C C 13 176.487 0.300 . 1 . . . . . 61 LYS C . 50129 1 355 . 1 . 1 61 61 LYS CA C 13 56.499 0.300 . 1 . . . . . 61 LYS CA . 50129 1 356 . 1 . 1 61 61 LYS CB C 13 32.862 0.300 . 1 . . . . . 61 LYS CB . 50129 1 357 . 1 . 1 61 61 LYS CG C 13 24.872 0.300 . 1 . . . . . 61 LYS CG . 50129 1 358 . 1 . 1 61 61 LYS CD C 13 29.107 0.300 . 1 . . . . . 61 LYS CD . 50129 1 359 . 1 . 1 61 61 LYS CE C 13 42.189 0.300 . 1 . . . . . 61 LYS CE . 50129 1 360 . 1 . 1 61 61 LYS N N 15 122.918 0.300 . 1 . . . . . 61 LYS N . 50129 1 361 . 1 . 1 62 62 LEU H H 1 8.266 0.030 . 1 . . . . . 62 LEU H . 50129 1 362 . 1 . 1 62 62 LEU C C 13 176.757 0.300 . 1 . . . . . 62 LEU C . 50129 1 363 . 1 . 1 62 62 LEU CA C 13 55.092 0.300 . 1 . . . . . 62 LEU CA . 50129 1 364 . 1 . 1 62 62 LEU CB C 13 42.476 0.300 . 1 . . . . . 62 LEU CB . 50129 1 365 . 1 . 1 62 62 LEU CG C 13 27.037 0.300 . 1 . . . . . 62 LEU CG . 50129 1 366 . 1 . 1 62 62 LEU CD1 C 13 24.684 0.300 . 2 . . . . . 62 LEU CD1 . 50129 1 367 . 1 . 1 62 62 LEU CD2 C 13 23.649 0.300 . 2 . . . . . 62 LEU CD2 . 50129 1 368 . 1 . 1 62 62 LEU N N 15 123.951 0.300 . 1 . . . . . 62 LEU N . 50129 1 369 . 1 . 1 63 63 ASP H H 1 8.433 0.030 . 1 . . . . . 63 ASP H . 50129 1 370 . 1 . 1 63 63 ASP C C 13 176.461 0.300 . 1 . . . . . 63 ASP C . 50129 1 371 . 1 . 1 63 63 ASP CA C 13 53.993 0.300 . 1 . . . . . 63 ASP CA . 50129 1 372 . 1 . 1 63 63 ASP CB C 13 41.069 0.300 . 1 . . . . . 63 ASP CB . 50129 1 373 . 1 . 1 63 63 ASP N N 15 122.262 0.300 . 1 . . . . . 63 ASP N . 50129 1 374 . 1 . 1 64 64 LEU H H 1 8.460 0.030 . 1 . . . . . 64 LEU H . 50129 1 375 . 1 . 1 64 64 LEU C C 13 177.923 0.300 . 1 . . . . . 64 LEU C . 50129 1 376 . 1 . 1 64 64 LEU CA C 13 55.224 0.300 . 1 . . . . . 64 LEU CA . 50129 1 377 . 1 . 1 64 64 LEU CB C 13 41.729 0.300 . 1 . . . . . 64 LEU CB . 50129 1 378 . 1 . 1 64 64 LEU CG C 13 26.943 0.300 . 1 . . . . . 64 LEU CG . 50129 1 379 . 1 . 1 64 64 LEU CD1 C 13 25.155 0.300 . 2 . . . . . 64 LEU CD1 . 50129 1 380 . 1 . 1 64 64 LEU CD2 C 13 22.990 0.300 . 2 . . . . . 64 LEU CD2 . 50129 1 381 . 1 . 1 64 64 LEU N N 15 124.199 0.300 . 1 . . . . . 64 LEU N . 50129 1 382 . 1 . 1 65 65 SER H H 1 8.432 0.030 . 1 . . . . . 65 SER H . 50129 1 383 . 1 . 1 65 65 SER C C 13 174.635 0.300 . 1 . . . . . 65 SER C . 50129 1 384 . 1 . 1 65 65 SER CA C 13 59.532 0.300 . 1 . . . . . 65 SER CA . 50129 1 385 . 1 . 1 65 65 SER CB C 13 63.532 0.300 . 1 . . . . . 65 SER CB . 50129 1 386 . 1 . 1 65 65 SER N N 15 116.181 0.300 . 1 . . . . . 65 SER N . 50129 1 387 . 1 . 1 66 66 ASN H H 1 8.371 0.030 . 1 . . . . . 66 ASN H . 50129 1 388 . 1 . 1 66 66 ASN C C 13 175.364 0.300 . 1 . . . . . 66 ASN C . 50129 1 389 . 1 . 1 66 66 ASN CA C 13 53.334 0.300 . 1 . . . . . 66 ASN CA . 50129 1 390 . 1 . 1 66 66 ASN CB C 13 38.827 0.300 . 1 . . . . . 66 ASN CB . 50129 1 391 . 1 . 1 66 66 ASN N N 15 120.476 0.300 . 1 . . . . . 66 ASN N . 50129 1 392 . 1 . 1 67 67 VAL H H 1 8.026 0.030 . 1 . . . . . 67 VAL H . 50129 1 393 . 1 . 1 67 67 VAL C C 13 176.497 0.300 . 1 . . . . . 67 VAL C . 50129 1 394 . 1 . 1 67 67 VAL CA C 13 62.917 0.300 . 1 . . . . . 67 VAL CA . 50129 1 395 . 1 . 1 67 67 VAL CB C 13 32.541 0.300 . 1 . . . . . 67 VAL CB . 50129 1 396 . 1 . 1 67 67 VAL CG1 C 13 20.920 0.300 . 1 . . . . . 67 VAL CG1 . 50129 1 397 . 1 . 1 67 67 VAL CG2 C 13 20.920 0.300 . 1 . . . . . 67 VAL CG2 . 50129 1 398 . 1 . 1 67 67 VAL N N 15 120.347 0.300 . 1 . . . . . 67 VAL N . 50129 1 399 . 1 . 1 68 68 GLN H H 1 8.532 0.030 . 1 . . . . . 68 GLN H . 50129 1 400 . 1 . 1 68 68 GLN C C 13 176.256 0.300 . 1 . . . . . 68 GLN C . 50129 1 401 . 1 . 1 68 68 GLN CA C 13 56.059 0.300 . 1 . . . . . 68 GLN CA . 50129 1 402 . 1 . 1 68 68 GLN CB C 13 29.332 0.300 . 1 . . . . . 68 GLN CB . 50129 1 403 . 1 . 1 68 68 GLN CG C 13 33.813 0.300 . 1 . . . . . 68 GLN CG . 50129 1 404 . 1 . 1 68 68 GLN N N 15 123.883 0.300 . 1 . . . . . 68 GLN N . 50129 1 405 . 1 . 1 69 69 SER H H 1 8.410 0.030 . 1 . . . . . 69 SER H . 50129 1 406 . 1 . 1 69 69 SER C C 13 174.786 0.300 . 1 . . . . . 69 SER C . 50129 1 407 . 1 . 1 69 69 SER CA C 13 58.521 0.300 . 1 . . . . . 69 SER CA . 50129 1 408 . 1 . 1 69 69 SER CB C 13 63.840 0.300 . 1 . . . . . 69 SER CB . 50129 1 409 . 1 . 1 69 69 SER N N 15 117.424 0.300 . 1 . . . . . 69 SER N . 50129 1 410 . 1 . 1 70 70 LYS H H 1 8.495 0.030 . 1 . . . . . 70 LYS H . 50129 1 411 . 1 . 1 70 70 LYS C C 13 176.701 0.300 . 1 . . . . . 70 LYS C . 50129 1 412 . 1 . 1 70 70 LYS CA C 13 56.587 0.300 . 1 . . . . . 70 LYS CA . 50129 1 413 . 1 . 1 70 70 LYS CB C 13 32.810 0.300 . 1 . . . . . 70 LYS CB . 50129 1 414 . 1 . 1 70 70 LYS CG C 13 24.872 0.300 . 1 . . . . . 70 LYS CG . 50129 1 415 . 1 . 1 70 70 LYS CD C 13 29.013 0.300 . 1 . . . . . 70 LYS CD . 50129 1 416 . 1 . 1 70 70 LYS CE C 13 42.095 0.300 . 1 . . . . . 70 LYS CE . 50129 1 417 . 1 . 1 70 70 LYS N N 15 123.479 0.300 . 1 . . . . . 70 LYS N . 50129 1 418 . 1 . 1 71 71 CYS H H 1 8.418 0.030 . 1 . . . . . 71 CYS H . 50129 1 419 . 1 . 1 71 71 CYS C C 13 175.315 0.300 . 1 . . . . . 71 CYS C . 50129 1 420 . 1 . 1 71 71 CYS CA C 13 59.092 0.300 . 1 . . . . . 71 CYS CA . 50129 1 421 . 1 . 1 71 71 CYS CB C 13 28.145 0.300 . 1 . . . . . 71 CYS CB . 50129 1 422 . 1 . 1 71 71 CYS N N 15 120.361 0.300 . 1 . . . . . 71 CYS N . 50129 1 423 . 1 . 1 72 72 GLY H H 1 8.587 0.030 . 1 . . . . . 72 GLY H . 50129 1 424 . 1 . 1 72 72 GLY C C 13 174.223 0.300 . 1 . . . . . 72 GLY C . 50129 1 425 . 1 . 1 72 72 GLY CA C 13 45.421 0.300 . 1 . . . . . 72 GLY CA . 50129 1 426 . 1 . 1 72 72 GLY N N 15 111.939 0.300 . 1 . . . . . 72 GLY N . 50129 1 427 . 1 . 1 73 73 SER H H 1 8.346 0.030 . 1 . . . . . 73 SER H . 50129 1 428 . 1 . 1 73 73 SER C C 13 175.090 0.300 . 1 . . . . . 73 SER C . 50129 1 429 . 1 . 1 73 73 SER CA C 13 58.565 0.300 . 1 . . . . . 73 SER CA . 50129 1 430 . 1 . 1 73 73 SER CB C 13 63.928 0.300 . 1 . . . . . 73 SER CB . 50129 1 431 . 1 . 1 73 73 SER N N 15 116.041 0.300 . 1 . . . . . 73 SER N . 50129 1 432 . 1 . 1 74 74 LYS H H 1 8.558 0.030 . 1 . . . . . 74 LYS H . 50129 1 433 . 1 . 1 74 74 LYS C C 13 176.425 0.300 . 1 . . . . . 74 LYS C . 50129 1 434 . 1 . 1 74 74 LYS CA C 13 56.587 0.300 . 1 . . . . . 74 LYS CA . 50129 1 435 . 1 . 1 74 74 LYS CB C 13 32.761 0.300 . 1 . . . . . 74 LYS CB . 50129 1 436 . 1 . 1 74 74 LYS CG C 13 24.684 0.300 . 1 . . . . . 74 LYS CG . 50129 1 437 . 1 . 1 74 74 LYS CD C 13 29.013 0.300 . 1 . . . . . 74 LYS CD . 50129 1 438 . 1 . 1 74 74 LYS CE C 13 42.189 0.300 . 1 . . . . . 74 LYS CE . 50129 1 439 . 1 . 1 74 74 LYS N N 15 123.297 0.300 . 1 . . . . . 74 LYS N . 50129 1 440 . 1 . 1 75 75 ASP H H 1 8.272 0.030 . 1 . . . . . 75 ASP H . 50129 1 441 . 1 . 1 75 75 ASP C C 13 175.901 0.300 . 1 . . . . . 75 ASP C . 50129 1 442 . 1 . 1 75 75 ASP CA C 13 54.565 0.300 . 1 . . . . . 75 ASP CA . 50129 1 443 . 1 . 1 75 75 ASP CB C 13 41.157 0.300 . 1 . . . . . 75 ASP CB . 50129 1 444 . 1 . 1 75 75 ASP N N 15 120.524 0.300 . 1 . . . . . 75 ASP N . 50129 1 445 . 1 . 1 76 76 ASN H H 1 8.363 0.030 . 1 . . . . . 76 ASN H . 50129 1 446 . 1 . 1 76 76 ASN C C 13 175.092 0.300 . 1 . . . . . 76 ASN C . 50129 1 447 . 1 . 1 76 76 ASN CA C 13 53.334 0.300 . 1 . . . . . 76 ASN CA . 50129 1 448 . 1 . 1 76 76 ASN CB C 13 38.827 0.300 . 1 . . . . . 76 ASN CB . 50129 1 449 . 1 . 1 76 76 ASN N N 15 118.791 0.300 . 1 . . . . . 76 ASN N . 50129 1 450 . 1 . 1 77 77 ILE H H 1 8.064 0.030 . 1 . . . . . 77 ILE H . 50129 1 451 . 1 . 1 77 77 ILE C C 13 176.092 0.300 . 1 . . . . . 77 ILE C . 50129 1 452 . 1 . 1 77 77 ILE CA C 13 61.290 0.300 . 1 . . . . . 77 ILE CA . 50129 1 453 . 1 . 1 77 77 ILE CB C 13 38.520 0.300 . 1 . . . . . 77 ILE CB . 50129 1 454 . 1 . 1 77 77 ILE CG1 C 13 27.319 0.300 . 1 . . . . . 77 ILE CG1 . 50129 1 455 . 1 . 1 77 77 ILE CG2 C 13 17.532 0.300 . 1 . . . . . 77 ILE CG2 . 50129 1 456 . 1 . 1 77 77 ILE CD1 C 13 13.014 0.300 . 1 . . . . . 77 ILE CD1 . 50129 1 457 . 1 . 1 77 77 ILE N N 15 121.195 0.300 . 1 . . . . . 77 ILE N . 50129 1 458 . 1 . 1 78 78 LYS H H 1 8.404 0.030 . 1 . . . . . 78 LYS H . 50129 1 459 . 1 . 1 78 78 LYS C C 13 176.007 0.300 . 1 . . . . . 78 LYS C . 50129 1 460 . 1 . 1 78 78 LYS CA C 13 56.015 0.300 . 1 . . . . . 78 LYS CA . 50129 1 461 . 1 . 1 78 78 LYS CB C 13 33.025 0.300 . 1 . . . . . 78 LYS CB . 50129 1 462 . 1 . 1 78 78 LYS CG C 13 24.684 0.300 . 1 . . . . . 78 LYS CG . 50129 1 463 . 1 . 1 78 78 LYS CD C 13 29.013 0.300 . 1 . . . . . 78 LYS CD . 50129 1 464 . 1 . 1 78 78 LYS CE C 13 42.095 0.300 . 1 . . . . . 78 LYS CE . 50129 1 465 . 1 . 1 78 78 LYS N N 15 125.575 0.300 . 1 . . . . . 78 LYS N . 50129 1 466 . 1 . 1 79 79 HIS H H 1 8.402 0.030 . 1 . . . . . 79 HIS H . 50129 1 467 . 1 . 1 79 79 HIS C C 13 175.050 0.300 . 1 . . . . . 79 HIS C . 50129 1 468 . 1 . 1 79 79 HIS CA C 13 56.323 0.300 . 1 . . . . . 79 HIS CA . 50129 1 469 . 1 . 1 79 79 HIS CB C 13 31.047 0.300 . 1 . . . . . 79 HIS CB . 50129 1 470 . 1 . 1 79 79 HIS N N 15 122.436 0.300 . 1 . . . . . 79 HIS N . 50129 1 471 . 1 . 1 80 80 VAL H H 1 8.217 0.030 . 1 . . . . . 80 VAL H . 50129 1 472 . 1 . 1 80 80 VAL C C 13 174.194 0.300 . 1 . . . . . 80 VAL C . 50129 1 473 . 1 . 1 80 80 VAL CA C 13 59.576 0.300 . 1 . . . . . 80 VAL CA . 50129 1 474 . 1 . 1 80 80 VAL CB C 13 32.761 0.300 . 1 . . . . . 80 VAL CB . 50129 1 475 . 1 . 1 80 80 VAL N N 15 124.661 0.300 . 1 . . . . . 80 VAL N . 50129 1 476 . 1 . 1 81 81 PRO C C 13 177.684 0.300 . 1 . . . . . 81 PRO C . 50129 1 477 . 1 . 1 81 81 PRO CA C 13 63.620 0.300 . 1 . . . . . 81 PRO CA . 50129 1 478 . 1 . 1 81 81 PRO CB C 13 32.146 0.300 . 1 . . . . . 81 PRO CB . 50129 1 479 . 1 . 1 81 81 PRO CG C 13 27.507 0.300 . 1 . . . . . 81 PRO CG . 50129 1 480 . 1 . 1 81 81 PRO CD C 13 50.941 0.300 . 1 . . . . . 81 PRO CD . 50129 1 481 . 1 . 1 81 81 PRO N N 15 139.673 0.300 . 1 . . . . . 81 PRO N . 50129 1 482 . 1 . 1 82 82 GLY H H 1 8.692 0.030 . 1 . . . . . 82 GLY H . 50129 1 483 . 1 . 1 82 82 GLY C C 13 174.994 0.300 . 1 . . . . . 82 GLY C . 50129 1 484 . 1 . 1 82 82 GLY CA C 13 45.377 0.300 . 1 . . . . . 82 GLY CA . 50129 1 485 . 1 . 1 82 82 GLY N N 15 110.505 0.300 . 1 . . . . . 82 GLY N . 50129 1 486 . 1 . 1 83 83 GLY H H 1 8.433 0.030 . 1 . . . . . 83 GLY H . 50129 1 487 . 1 . 1 83 83 GLY C C 13 174.820 0.300 . 1 . . . . . 83 GLY C . 50129 1 488 . 1 . 1 83 83 GLY CA C 13 45.333 0.300 . 1 . . . . . 83 GLY CA . 50129 1 489 . 1 . 1 83 83 GLY N N 15 108.933 0.300 . 1 . . . . . 83 GLY N . 50129 1 490 . 1 . 1 84 84 GLY H H 1 8.429 0.030 . 1 . . . . . 84 GLY H . 50129 1 491 . 1 . 1 84 84 GLY C C 13 174.178 0.300 . 1 . . . . . 84 GLY C . 50129 1 492 . 1 . 1 84 84 GLY CA C 13 45.267 0.300 . 1 . . . . . 84 GLY CA . 50129 1 493 . 1 . 1 84 84 GLY N N 15 108.975 0.300 . 1 . . . . . 84 GLY N . 50129 1 494 . 1 . 1 85 85 SER H H 1 8.311 0.030 . 1 . . . . . 85 SER H . 50129 1 495 . 1 . 1 85 85 SER C C 13 174.550 0.300 . 1 . . . . . 85 SER C . 50129 1 496 . 1 . 1 85 85 SER CA C 13 58.275 0.300 . 1 . . . . . 85 SER CA . 50129 1 497 . 1 . 1 85 85 SER CB C 13 64.001 0.300 . 1 . . . . . 85 SER CB . 50129 1 498 . 1 . 1 85 85 SER N N 15 115.752 0.300 . 1 . . . . . 85 SER N . 50129 1 499 . 1 . 1 86 86 VAL H H 1 8.263 0.030 . 1 . . . . . 86 VAL H . 50129 1 500 . 1 . 1 86 86 VAL C C 13 175.969 0.300 . 1 . . . . . 86 VAL C . 50129 1 501 . 1 . 1 86 86 VAL CA C 13 62.301 0.300 . 1 . . . . . 86 VAL CA . 50129 1 502 . 1 . 1 86 86 VAL CB C 13 32.849 0.300 . 1 . . . . . 86 VAL CB . 50129 1 503 . 1 . 1 86 86 VAL CG1 C 13 20.920 0.300 . 1 . . . . . 86 VAL CG1 . 50129 1 504 . 1 . 1 86 86 VAL CG2 C 13 20.920 0.300 . 1 . . . . . 86 VAL CG2 . 50129 1 505 . 1 . 1 86 86 VAL N N 15 122.092 0.300 . 1 . . . . . 86 VAL N . 50129 1 506 . 1 . 1 87 87 GLN H H 1 8.531 0.030 . 1 . . . . . 87 GLN H . 50129 1 507 . 1 . 1 87 87 GLN C C 13 175.594 0.300 . 1 . . . . . 87 GLN C . 50129 1 508 . 1 . 1 87 87 GLN CA C 13 55.620 0.300 . 1 . . . . . 87 GLN CA . 50129 1 509 . 1 . 1 87 87 GLN CB C 13 29.420 0.300 . 1 . . . . . 87 GLN CB . 50129 1 510 . 1 . 1 87 87 GLN CG C 13 33.719 0.300 . 1 . . . . . 87 GLN CG . 50129 1 511 . 1 . 1 87 87 GLN N N 15 125.082 0.300 . 1 . . . . . 87 GLN N . 50129 1 512 . 1 . 1 88 88 ILE H H 1 8.373 0.030 . 1 . . . . . 88 ILE H . 50129 1 513 . 1 . 1 88 88 ILE C C 13 175.758 0.300 . 1 . . . . . 88 ILE C . 50129 1 514 . 1 . 1 88 88 ILE CA C 13 60.983 0.300 . 1 . . . . . 88 ILE CA . 50129 1 515 . 1 . 1 88 88 ILE CB C 13 38.695 0.300 . 1 . . . . . 88 ILE CB . 50129 1 516 . 1 . 1 88 88 ILE CG1 C 13 27.507 0.300 . 1 . . . . . 88 ILE CG1 . 50129 1 517 . 1 . 1 88 88 ILE CG2 C 13 17.343 0.300 . 1 . . . . . 88 ILE CG2 . 50129 1 518 . 1 . 1 88 88 ILE CD1 C 13 12.732 0.300 . 1 . . . . . 88 ILE CD1 . 50129 1 519 . 1 . 1 88 88 ILE N N 15 124.526 0.300 . 1 . . . . . 88 ILE N . 50129 1 520 . 1 . 1 89 89 VAL H H 1 8.291 0.030 . 1 . . . . . 89 VAL H . 50129 1 521 . 1 . 1 89 89 VAL C C 13 175.507 0.300 . 1 . . . . . 89 VAL C . 50129 1 522 . 1 . 1 89 89 VAL CA C 13 61.818 0.300 . 1 . . . . . 89 VAL CA . 50129 1 523 . 1 . 1 89 89 VAL CB C 13 32.893 0.300 . 1 . . . . . 89 VAL CB . 50129 1 524 . 1 . 1 89 89 VAL CG1 C 13 20.920 0.300 . 1 . . . . . 89 VAL CG1 . 50129 1 525 . 1 . 1 89 89 VAL CG2 C 13 20.920 0.300 . 1 . . . . . 89 VAL CG2 . 50129 1 526 . 1 . 1 89 89 VAL N N 15 126.040 0.300 . 1 . . . . . 89 VAL N . 50129 1 527 . 1 . 1 90 90 TYR H H 1 8.547 0.030 . 1 . . . . . 90 TYR H . 50129 1 528 . 1 . 1 90 90 TYR C C 13 175.063 0.300 . 1 . . . . . 90 TYR C . 50129 1 529 . 1 . 1 90 90 TYR CA C 13 57.993 0.300 . 1 . . . . . 90 TYR CA . 50129 1 530 . 1 . 1 90 90 TYR CB C 13 38.959 0.300 . 1 . . . . . 90 TYR CB . 50129 1 531 . 1 . 1 90 90 TYR N N 15 126.611 0.300 . 1 . . . . . 90 TYR N . 50129 1 532 . 1 . 1 91 91 LYS H H 1 8.241 0.030 . 1 . . . . . 91 LYS H . 50129 1 533 . 1 . 1 91 91 LYS C C 13 173.529 0.300 . 1 . . . . . 91 LYS C . 50129 1 534 . 1 . 1 91 91 LYS CA C 13 53.685 0.300 . 1 . . . . . 91 LYS CA . 50129 1 535 . 1 . 1 91 91 LYS CB C 13 32.937 0.300 . 1 . . . . . 91 LYS CB . 50129 1 536 . 1 . 1 91 91 LYS N N 15 126.310 0.300 . 1 . . . . . 91 LYS N . 50129 1 537 . 1 . 1 92 92 PRO C C 13 176.878 0.300 . 1 . . . . . 92 PRO C . 50129 1 538 . 1 . 1 92 92 PRO CA C 13 62.917 0.300 . 1 . . . . . 92 PRO CA . 50129 1 539 . 1 . 1 92 92 PRO CB C 13 32.058 0.300 . 1 . . . . . 92 PRO CB . 50129 1 540 . 1 . 1 92 92 PRO CG C 13 27.225 0.300 . 1 . . . . . 92 PRO CG . 50129 1 541 . 1 . 1 92 92 PRO CD C 13 50.659 0.300 . 1 . . . . . 92 PRO CD . 50129 1 542 . 1 . 1 92 92 PRO N N 15 136.791 0.300 . 1 . . . . . 92 PRO N . 50129 1 543 . 1 . 1 93 93 VAL H H 1 8.278 0.030 . 1 . . . . . 93 VAL H . 50129 1 544 . 1 . 1 93 93 VAL C C 13 175.673 0.300 . 1 . . . . . 93 VAL C . 50129 1 545 . 1 . 1 93 93 VAL CA C 13 62.565 0.300 . 1 . . . . . 93 VAL CA . 50129 1 546 . 1 . 1 93 93 VAL CB C 13 32.805 0.300 . 1 . . . . . 93 VAL CB . 50129 1 547 . 1 . 1 93 93 VAL CG1 C 13 20.920 0.300 . 1 . . . . . 93 VAL CG1 . 50129 1 548 . 1 . 1 93 93 VAL CG2 C 13 20.920 0.300 . 1 . . . . . 93 VAL CG2 . 50129 1 549 . 1 . 1 93 93 VAL N N 15 120.839 0.300 . 1 . . . . . 93 VAL N . 50129 1 550 . 1 . 1 94 94 ASP H H 1 8.472 0.030 . 1 . . . . . 94 ASP H . 50129 1 551 . 1 . 1 94 94 ASP C C 13 176.673 0.300 . 1 . . . . . 94 ASP C . 50129 1 552 . 1 . 1 94 94 ASP CA C 13 53.510 0.300 . 1 . . . . . 94 ASP CA . 50129 1 553 . 1 . 1 94 94 ASP CB C 13 40.937 0.300 . 1 . . . . . 94 ASP CB . 50129 1 554 . 1 . 1 94 94 ASP N N 15 124.604 0.300 . 1 . . . . . 94 ASP N . 50129 1 555 . 1 . 1 95 95 LEU H H 1 8.630 0.030 . 1 . . . . . 95 LEU H . 50129 1 556 . 1 . 1 95 95 LEU C C 13 178.079 0.300 . 1 . . . . . 95 LEU C . 50129 1 557 . 1 . 1 95 95 LEU CA C 13 55.532 0.300 . 1 . . . . . 95 LEU CA . 50129 1 558 . 1 . 1 95 95 LEU CB C 13 41.685 0.300 . 1 . . . . . 95 LEU CB . 50129 1 559 . 1 . 1 95 95 LEU CG C 13 27.037 0.300 . 1 . . . . . 95 LEU CG . 50129 1 560 . 1 . 1 95 95 LEU CD1 C 13 25.060 0.300 . 2 . . . . . 95 LEU CD1 . 50129 1 561 . 1 . 1 95 95 LEU CD2 C 13 22.990 0.300 . 2 . . . . . 95 LEU CD2 . 50129 1 562 . 1 . 1 95 95 LEU N N 15 125.572 0.300 . 1 . . . . . 95 LEU N . 50129 1 563 . 1 . 1 96 96 SER H H 1 8.485 0.030 . 1 . . . . . 96 SER H . 50129 1 564 . 1 . 1 96 96 SER C C 13 174.941 0.300 . 1 . . . . . 96 SER C . 50129 1 565 . 1 . 1 96 96 SER CA C 13 59.708 0.300 . 1 . . . . . 96 SER CA . 50129 1 566 . 1 . 1 96 96 SER CB C 13 63.334 0.300 . 1 . . . . . 96 SER CB . 50129 1 567 . 1 . 1 96 96 SER N N 15 116.285 0.300 . 1 . . . . . 96 SER N . 50129 1 568 . 1 . 1 97 97 LYS H H 1 8.023 0.030 . 1 . . . . . 97 LYS H . 50129 1 569 . 1 . 1 97 97 LYS C C 13 176.638 0.300 . 1 . . . . . 97 LYS C . 50129 1 570 . 1 . 1 97 97 LYS CA C 13 56.059 0.300 . 1 . . . . . 97 LYS CA . 50129 1 571 . 1 . 1 97 97 LYS CB C 13 32.849 0.300 . 1 . . . . . 97 LYS CB . 50129 1 572 . 1 . 1 97 97 LYS CG C 13 24.778 0.300 . 1 . . . . . 97 LYS CG . 50129 1 573 . 1 . 1 97 97 LYS CD C 13 29.013 0.300 . 1 . . . . . 97 LYS CD . 50129 1 574 . 1 . 1 97 97 LYS CE C 13 42.189 0.300 . 1 . . . . . 97 LYS CE . 50129 1 575 . 1 . 1 97 97 LYS N N 15 122.231 0.300 . 1 . . . . . 97 LYS N . 50129 1 576 . 1 . 1 98 98 VAL H H 1 8.019 0.030 . 1 . . . . . 98 VAL H . 50129 1 577 . 1 . 1 98 98 VAL C C 13 176.564 0.300 . 1 . . . . . 98 VAL C . 50129 1 578 . 1 . 1 98 98 VAL CA C 13 62.741 0.300 . 1 . . . . . 98 VAL CA . 50129 1 579 . 1 . 1 98 98 VAL CB C 13 32.717 0.300 . 1 . . . . . 98 VAL CB . 50129 1 580 . 1 . 1 98 98 VAL CG1 C 13 21.014 0.300 . 1 . . . . . 98 VAL CG1 . 50129 1 581 . 1 . 1 98 98 VAL CG2 C 13 21.014 0.300 . 1 . . . . . 98 VAL CG2 . 50129 1 582 . 1 . 1 98 98 VAL N N 15 121.344 0.300 . 1 . . . . . 98 VAL N . 50129 1 583 . 1 . 1 99 99 THR H H 1 8.346 0.030 . 1 . . . . . 99 THR H . 50129 1 584 . 1 . 1 99 99 THR C C 13 174.549 0.300 . 1 . . . . . 99 THR C . 50129 1 585 . 1 . 1 99 99 THR CA C 13 61.818 0.300 . 1 . . . . . 99 THR CA . 50129 1 586 . 1 . 1 99 99 THR CB C 13 69.906 0.300 . 1 . . . . . 99 THR CB . 50129 1 587 . 1 . 1 99 99 THR CG2 C 13 21.672 0.300 . 1 . . . . . 99 THR CG2 . 50129 1 588 . 1 . 1 99 99 THR N N 15 118.372 0.300 . 1 . . . . . 99 THR N . 50129 1 589 . 1 . 1 100 100 SER H H 1 8.380 0.030 . 1 . . . . . 100 SER H . 50129 1 590 . 1 . 1 100 100 SER C C 13 174.473 0.300 . 1 . . . . . 100 SER C . 50129 1 591 . 1 . 1 100 100 SER CA C 13 58.213 0.300 . 1 . . . . . 100 SER CA . 50129 1 592 . 1 . 1 100 100 SER CB C 13 64.104 0.300 . 1 . . . . . 100 SER CB . 50129 1 593 . 1 . 1 100 100 SER N N 15 118.663 0.300 . 1 . . . . . 100 SER N . 50129 1 594 . 1 . 1 101 101 LYS H H 1 8.524 0.030 . 1 . . . . . 101 LYS H . 50129 1 595 . 1 . 1 101 101 LYS C C 13 176.591 0.300 . 1 . . . . . 101 LYS C . 50129 1 596 . 1 . 1 101 101 LYS CA C 13 56.411 0.300 . 1 . . . . . 101 LYS CA . 50129 1 597 . 1 . 1 101 101 LYS CB C 13 32.810 0.300 . 1 . . . . . 101 LYS CB . 50129 1 598 . 1 . 1 101 101 LYS CG C 13 24.684 0.300 . 1 . . . . . 101 LYS CG . 50129 1 599 . 1 . 1 101 101 LYS CD C 13 29.107 0.300 . 1 . . . . . 101 LYS CD . 50129 1 600 . 1 . 1 101 101 LYS CE C 13 42.095 0.300 . 1 . . . . . 101 LYS CE . 50129 1 601 . 1 . 1 101 101 LYS N N 15 123.698 0.300 . 1 . . . . . 101 LYS N . 50129 1 602 . 1 . 1 102 102 CYS H H 1 8.515 0.030 . 1 . . . . . 102 CYS H . 50129 1 603 . 1 . 1 102 102 CYS C C 13 175.137 0.300 . 1 . . . . . 102 CYS C . 50129 1 604 . 1 . 1 102 102 CYS CA C 13 58.829 0.300 . 1 . . . . . 102 CYS CA . 50129 1 605 . 1 . 1 102 102 CYS CB C 13 28.057 0.300 . 1 . . . . . 102 CYS CB . 50129 1 606 . 1 . 1 102 102 CYS N N 15 120.912 0.300 . 1 . . . . . 102 CYS N . 50129 1 607 . 1 . 1 103 103 GLY H H 1 8.572 0.030 . 1 . . . . . 103 GLY H . 50129 1 608 . 1 . 1 103 103 GLY C C 13 173.296 0.300 . 1 . . . . . 103 GLY C . 50129 1 609 . 1 . 1 103 103 GLY CA C 13 45.377 0.300 . 1 . . . . . 103 GLY CA . 50129 1 610 . 1 . 1 103 103 GLY N N 15 112.454 0.300 . 1 . . . . . 103 GLY N . 50129 1 611 . 1 . 1 104 104 SER H H 1 7.992 0.030 . 1 . . . . . 104 SER H . 50129 1 612 . 1 . 1 104 104 SER C C 13 178.773 0.300 . 1 . . . . . 104 SER C . 50129 1 613 . 1 . 1 104 104 SER CA C 13 60.016 0.300 . 1 . . . . . 104 SER CA . 50129 1 614 . 1 . 1 104 104 SER CB C 13 65.027 0.300 . 1 . . . . . 104 SER CB . 50129 1 615 . 1 . 1 104 104 SER N N 15 121.499 0.300 . 1 . . . . . 104 SER N . 50129 1 stop_ save_