data_51601 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51601 _Entry.Title ; BCATcterm NMR assignments ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2022-08-29 _Entry.Accession_date 2022-08-29 _Entry.Last_release_date 2022-08-29 _Entry.Original_release_date 2022-08-29 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID 1 _Entry.Generated_software_label $software_1 _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 David Langelaan . N. . . 51601 2 Alexandra Brown . D. . . 51601 3 Connor Cranstone . . . . 51601 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51601 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 328 51601 '15N chemical shifts' 105 51601 '1H chemical shifts' 105 51601 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 . . 2023-06-23 . original BMRB . 51601 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51601 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 36963539 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; B-catenin interacts with the TAZ1 and TAZ2 domains of CBP/p300 to activate gene transcription ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Int. J. Biol. Macromol.' _Citation.Journal_name_full 'International journal of biological macromolecules' _Citation.Journal_volume 238 _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN 1879-0003 _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 124155 _Citation.Page_last 124155 _Citation.Year 2023 _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 Alexandra Brown . D. . . 51601 1 2 Connor Cranstone . . . . 51601 1 3 Denis Dupre . J. . . 51601 1 4 David Langelaan . N. . . 51601 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51601 _Assembly.ID 1 _Assembly.Name BCAT666-781 _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _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 BCAT 1 $entity_1 . . yes native no no . . . 51601 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51601 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GSKPQDYKKRLSVELTSSLF RTEPMAWNETADLGLDIGAQ GEPLGYRQDDPSYRSFHSGG YGQDALGMDPMMEHEMGGHH PGADYPVDGLPDLGHAQDLM DGLPPGDSNQLAWFDTDL ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states yes _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 118 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _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 . 51601 1 2 . SER . 51601 1 3 . LYS . 51601 1 4 . PRO . 51601 1 5 . GLN . 51601 1 6 . ASP . 51601 1 7 . TYR . 51601 1 8 . LYS . 51601 1 9 . LYS . 51601 1 10 . ARG . 51601 1 11 . LEU . 51601 1 12 . SER . 51601 1 13 . VAL . 51601 1 14 . GLU . 51601 1 15 . LEU . 51601 1 16 . THR . 51601 1 17 . SER . 51601 1 18 . SER . 51601 1 19 . LEU . 51601 1 20 . PHE . 51601 1 21 . ARG . 51601 1 22 . THR . 51601 1 23 . GLU . 51601 1 24 . PRO . 51601 1 25 . MET . 51601 1 26 . ALA . 51601 1 27 . TRP . 51601 1 28 . ASN . 51601 1 29 . GLU . 51601 1 30 . THR . 51601 1 31 . ALA . 51601 1 32 . ASP . 51601 1 33 . LEU . 51601 1 34 . GLY . 51601 1 35 . LEU . 51601 1 36 . ASP . 51601 1 37 . ILE . 51601 1 38 . GLY . 51601 1 39 . ALA . 51601 1 40 . GLN . 51601 1 41 . GLY . 51601 1 42 . GLU . 51601 1 43 . PRO . 51601 1 44 . LEU . 51601 1 45 . GLY . 51601 1 46 . TYR . 51601 1 47 . ARG . 51601 1 48 . GLN . 51601 1 49 . ASP . 51601 1 50 . ASP . 51601 1 51 . PRO . 51601 1 52 . SER . 51601 1 53 . TYR . 51601 1 54 . ARG . 51601 1 55 . SER . 51601 1 56 . PHE . 51601 1 57 . HIS . 51601 1 58 . SER . 51601 1 59 . GLY . 51601 1 60 . GLY . 51601 1 61 . TYR . 51601 1 62 . GLY . 51601 1 63 . GLN . 51601 1 64 . ASP . 51601 1 65 . ALA . 51601 1 66 . LEU . 51601 1 67 . GLY . 51601 1 68 . MET . 51601 1 69 . ASP . 51601 1 70 . PRO . 51601 1 71 . MET . 51601 1 72 . MET . 51601 1 73 . GLU . 51601 1 74 . HIS . 51601 1 75 . GLU . 51601 1 76 . MET . 51601 1 77 . GLY . 51601 1 78 . GLY . 51601 1 79 . HIS . 51601 1 80 . HIS . 51601 1 81 . PRO . 51601 1 82 . GLY . 51601 1 83 . ALA . 51601 1 84 . ASP . 51601 1 85 . TYR . 51601 1 86 . PRO . 51601 1 87 . VAL . 51601 1 88 . ASP . 51601 1 89 . GLY . 51601 1 90 . LEU . 51601 1 91 . PRO . 51601 1 92 . ASP . 51601 1 93 . LEU . 51601 1 94 . GLY . 51601 1 95 . HIS . 51601 1 96 . ALA . 51601 1 97 . GLN . 51601 1 98 . ASP . 51601 1 99 . LEU . 51601 1 100 . MET . 51601 1 101 . ASP . 51601 1 102 . GLY . 51601 1 103 . LEU . 51601 1 104 . PRO . 51601 1 105 . PRO . 51601 1 106 . GLY . 51601 1 107 . ASP . 51601 1 108 . SER . 51601 1 109 . ASN . 51601 1 110 . GLN . 51601 1 111 . LEU . 51601 1 112 . ALA . 51601 1 113 . TRP . 51601 1 114 . PHE . 51601 1 115 . ASP . 51601 1 116 . THR . 51601 1 117 . ASP . 51601 1 118 . LEU . 51601 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 51601 1 . SER 2 2 51601 1 . LYS 3 3 51601 1 . PRO 4 4 51601 1 . GLN 5 5 51601 1 . ASP 6 6 51601 1 . TYR 7 7 51601 1 . LYS 8 8 51601 1 . LYS 9 9 51601 1 . ARG 10 10 51601 1 . LEU 11 11 51601 1 . SER 12 12 51601 1 . VAL 13 13 51601 1 . GLU 14 14 51601 1 . LEU 15 15 51601 1 . THR 16 16 51601 1 . SER 17 17 51601 1 . SER 18 18 51601 1 . LEU 19 19 51601 1 . PHE 20 20 51601 1 . ARG 21 21 51601 1 . THR 22 22 51601 1 . GLU 23 23 51601 1 . PRO 24 24 51601 1 . MET 25 25 51601 1 . ALA 26 26 51601 1 . TRP 27 27 51601 1 . ASN 28 28 51601 1 . GLU 29 29 51601 1 . THR 30 30 51601 1 . ALA 31 31 51601 1 . ASP 32 32 51601 1 . LEU 33 33 51601 1 . GLY 34 34 51601 1 . LEU 35 35 51601 1 . ASP 36 36 51601 1 . ILE 37 37 51601 1 . GLY 38 38 51601 1 . ALA 39 39 51601 1 . GLN 40 40 51601 1 . GLY 41 41 51601 1 . GLU 42 42 51601 1 . PRO 43 43 51601 1 . LEU 44 44 51601 1 . GLY 45 45 51601 1 . TYR 46 46 51601 1 . ARG 47 47 51601 1 . GLN 48 48 51601 1 . ASP 49 49 51601 1 . ASP 50 50 51601 1 . PRO 51 51 51601 1 . SER 52 52 51601 1 . TYR 53 53 51601 1 . ARG 54 54 51601 1 . SER 55 55 51601 1 . PHE 56 56 51601 1 . HIS 57 57 51601 1 . SER 58 58 51601 1 . GLY 59 59 51601 1 . GLY 60 60 51601 1 . TYR 61 61 51601 1 . GLY 62 62 51601 1 . GLN 63 63 51601 1 . ASP 64 64 51601 1 . ALA 65 65 51601 1 . LEU 66 66 51601 1 . GLY 67 67 51601 1 . MET 68 68 51601 1 . ASP 69 69 51601 1 . PRO 70 70 51601 1 . MET 71 71 51601 1 . MET 72 72 51601 1 . GLU 73 73 51601 1 . HIS 74 74 51601 1 . GLU 75 75 51601 1 . MET 76 76 51601 1 . GLY 77 77 51601 1 . GLY 78 78 51601 1 . HIS 79 79 51601 1 . HIS 80 80 51601 1 . PRO 81 81 51601 1 . GLY 82 82 51601 1 . ALA 83 83 51601 1 . ASP 84 84 51601 1 . TYR 85 85 51601 1 . PRO 86 86 51601 1 . VAL 87 87 51601 1 . ASP 88 88 51601 1 . GLY 89 89 51601 1 . LEU 90 90 51601 1 . PRO 91 91 51601 1 . ASP 92 92 51601 1 . LEU 93 93 51601 1 . GLY 94 94 51601 1 . HIS 95 95 51601 1 . ALA 96 96 51601 1 . GLN 97 97 51601 1 . ASP 98 98 51601 1 . LEU 99 99 51601 1 . MET 100 100 51601 1 . ASP 101 101 51601 1 . GLY 102 102 51601 1 . LEU 103 103 51601 1 . PRO 104 104 51601 1 . PRO 105 105 51601 1 . GLY 106 106 51601 1 . ASP 107 107 51601 1 . SER 108 108 51601 1 . ASN 109 109 51601 1 . GLN 110 110 51601 1 . LEU 111 111 51601 1 . ALA 112 112 51601 1 . TRP 113 113 51601 1 . PHE 114 114 51601 1 . ASP 115 115 51601 1 . THR 116 116 51601 1 . ASP 117 117 51601 1 . LEU 118 118 51601 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 51601 _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 . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli Bl21 . . . . . . . . . . . . 51601 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 51601 _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 . . pET21b . . . 51601 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51601 _Sample.ID 1 _Sample.Name BCAT666-781 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 BCAT666-781 '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 500 . . uM . . . . 51601 1 2 D2O 'natural abundance' . . . . . . 5 . . % . . . . 51601 1 3 DTT 'natural abundance' . . . . . . 5 . . mM . . . . 51601 1 4 MES 'natural abundance' . . . . . . 20 . . mM . . . . 51601 1 5 NaCl 'natural abundance' . . . . . . 100 . . mM . . . . 51601 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 51601 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'BCAT assignment conditions' _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 6.2 . pH 51601 1 pressure 1 . atm 51601 1 temperature 298.15 . K 51601 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51601 _Software.ID 1 _Software.Type . _Software.Name CcpNMR _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 51601 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 51601 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'NRC Spectrometer Halifax' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _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 51601 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51601 1 2 '3D HNCACB' no yes . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51601 1 3 '3D CBCACONH' no yes . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51601 1 4 '3D H(CCO)NH' no yes . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51601 1 5 '3D HNCO' no yes . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51601 1 6 '3D HNCACO' no yes . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51601 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 51601 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'Standard chemical shift referencing' _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 water protons . . . . ppm 0.00 na indirect 0.251449530 . . . . . 51601 1 H 1 water protons . . . . ppm 4.78 internal direct 1.000000000 . . . . . 51601 1 N 15 water protons . . . . ppm 0.00 na indirect 0.101329118 . . . . . 51601 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 51601 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'BCATcterm chemical shifts' _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' . . . 51601 1 2 '3D HNCACB' . . . 51601 1 3 '3D CBCACONH' . . . 51601 1 4 '3D H(CCO)NH' . . . 51601 1 5 '3D HNCO' . . . 51601 1 6 '3D HNCACO' . . . 51601 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 51601 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 2 2 SER C C 13 174.030 0.017 . 1 . . 511 . . 2 SER C . 51601 1 2 . 1 . 1 2 2 SER CA C 13 58.228 0.019 . 1 . . 508 . . 2 SER CA . 51601 1 3 . 1 . 1 2 2 SER CB C 13 64.060 0.017 . 1 . . 509 . . 2 SER CB . 51601 1 4 . 1 . 1 3 3 LYS H H 1 8.472 0.001 . 1 . . 141 . . 3 LYS H . 51601 1 5 . 1 . 1 3 3 LYS C C 13 174.670 . . 1 . . 510 . . 3 LYS C . 51601 1 6 . 1 . 1 3 3 LYS CA C 13 54.414 . . 1 . . 507 . . 3 LYS CA . 51601 1 7 . 1 . 1 3 3 LYS CB C 13 32.460 . . 1 . . 506 . . 3 LYS CB . 51601 1 8 . 1 . 1 3 3 LYS N N 15 124.201 0.014 . 1 . . 142 . . 3 LYS N . 51601 1 9 . 1 . 1 4 4 PRO C C 13 177.133 0.016 . 1 . . 517 . . 4 PRO C . 51601 1 10 . 1 . 1 4 4 PRO CA C 13 63.527 . . 1 . . 515 . . 4 PRO CA . 51601 1 11 . 1 . 1 4 4 PRO CB C 13 32.068 . . 1 . . 513 . . 4 PRO CB . 51601 1 12 . 1 . 1 5 5 GLN H H 1 8.519 0.0 . 1 . . 123 . . 5 GLN H . 51601 1 13 . 1 . 1 5 5 GLN C C 13 175.715 0.021 . 1 . . 516 . . 5 GLN C . 51601 1 14 . 1 . 1 5 5 GLN CA C 13 56.258 . . 1 . . 514 . . 5 GLN CA . 51601 1 15 . 1 . 1 5 5 GLN CB C 13 29.198 . . 1 . . 512 . . 5 GLN CB . 51601 1 16 . 1 . 1 5 5 GLN N N 15 119.855 0.007 . 1 . . 124 . . 5 GLN N . 51601 1 17 . 1 . 1 6 6 ASP H H 1 8.214 0.001 . 1 . . 177 . . 6 ASP H . 51601 1 18 . 1 . 1 6 6 ASP C C 13 176.217 0.007 . 1 . . 328 . . 6 ASP C . 51601 1 19 . 1 . 1 6 6 ASP CA C 13 54.312 0.026 . 1 . . 330 . . 6 ASP CA . 51601 1 20 . 1 . 1 6 6 ASP CB C 13 41.044 0.053 . 1 . . 329 . . 6 ASP CB . 51601 1 21 . 1 . 1 6 6 ASP N N 15 121.147 0.071 . 1 . . 178 . . 6 ASP N . 51601 1 22 . 1 . 1 7 7 TYR H H 1 8.027 0.001 . 1 . . 11 . . 7 TYR H . 51601 1 23 . 1 . 1 7 7 TYR C C 13 175.916 0.004 . 1 . . 327 . . 7 TYR C . 51601 1 24 . 1 . 1 7 7 TYR CA C 13 58.599 0.052 . 1 . . 326 . . 7 TYR CA . 51601 1 25 . 1 . 1 7 7 TYR CB C 13 38.380 0.012 . 1 . . 325 . . 7 TYR CB . 51601 1 26 . 1 . 1 7 7 TYR N N 15 121.144 0.075 . 1 . . 12 . . 7 TYR N . 51601 1 27 . 1 . 1 8 8 LYS H H 1 8.026 0.001 . 1 . . 41 . . 8 LYS H . 51601 1 28 . 1 . 1 8 8 LYS C C 13 176.490 0.007 . 1 . . 324 . . 8 LYS C . 51601 1 29 . 1 . 1 8 8 LYS CA C 13 56.644 0.024 . 1 . . 322 . . 8 LYS CA . 51601 1 30 . 1 . 1 8 8 LYS CB C 13 32.732 0.039 . 1 . . 323 . . 8 LYS CB . 51601 1 31 . 1 . 1 8 8 LYS N N 15 122.036 0.012 . 1 . . 42 . . 8 LYS N . 51601 1 32 . 1 . 1 9 9 LYS H H 1 8.004 0.001 . 1 . . 143 . . 9 LYS H . 51601 1 33 . 1 . 1 9 9 LYS C C 13 176.527 0.004 . 1 . . 321 . . 9 LYS C . 51601 1 34 . 1 . 1 9 9 LYS CA C 13 56.614 0.005 . 1 . . 320 . . 9 LYS CA . 51601 1 35 . 1 . 1 9 9 LYS CB C 13 32.832 0.069 . 1 . . 319 . . 9 LYS CB . 51601 1 36 . 1 . 1 9 9 LYS N N 15 121.667 0.004 . 1 . . 144 . . 9 LYS N . 51601 1 37 . 1 . 1 10 10 ARG H H 1 8.182 0.001 . 1 . . 31 . . 10 ARG H . 51601 1 38 . 1 . 1 10 10 ARG C C 13 176.207 0.003 . 1 . . 318 . . 10 ARG C . 51601 1 39 . 1 . 1 10 10 ARG CA C 13 56.298 0.038 . 1 . . 316 . . 10 ARG CA . 51601 1 40 . 1 . 1 10 10 ARG CB C 13 30.759 0.034 . 1 . . 317 . . 10 ARG CB . 51601 1 41 . 1 . 1 10 10 ARG N N 15 122.158 0.008 . 1 . . 32 . . 10 ARG N . 51601 1 42 . 1 . 1 11 11 LEU H H 1 8.244 0.0 . 1 . . 29 . . 11 LEU H . 51601 1 43 . 1 . 1 11 11 LEU C C 13 177.337 0.003 . 1 . . 315 . . 11 LEU C . 51601 1 44 . 1 . 1 11 11 LEU CA C 13 55.165 0.007 . 1 . . 313 . . 11 LEU CA . 51601 1 45 . 1 . 1 11 11 LEU CB C 13 42.409 0.066 . 1 . . 314 . . 11 LEU CB . 51601 1 46 . 1 . 1 11 11 LEU N N 15 123.193 0.013 . 1 . . 30 . . 11 LEU N . 51601 1 47 . 1 . 1 12 12 SER H H 1 8.200 0.0 . 1 . . 67 . . 12 SER H . 51601 1 48 . 1 . 1 12 12 SER C C 13 174.760 0.002 . 1 . . 312 . . 12 SER C . 51601 1 49 . 1 . 1 12 12 SER CA C 13 58.493 0.095 . 1 . . 311 . . 12 SER CA . 51601 1 50 . 1 . 1 12 12 SER CB C 13 63.651 0.061 . 1 . . 310 . . 12 SER CB . 51601 1 51 . 1 . 1 12 12 SER N N 15 116.460 0.005 . 1 . . 68 . . 12 SER N . 51601 1 52 . 1 . 1 13 13 VAL H H 1 8.068 0.001 . 1 . . 171 . . 13 VAL H . 51601 1 53 . 1 . 1 13 13 VAL C C 13 176.235 0.002 . 1 . . 309 . . 13 VAL C . 51601 1 54 . 1 . 1 13 13 VAL CA C 13 62.688 0.028 . 1 . . 307 . . 13 VAL CA . 51601 1 55 . 1 . 1 13 13 VAL CB C 13 32.608 0.026 . 1 . . 308 . . 13 VAL CB . 51601 1 56 . 1 . 1 13 13 VAL N N 15 121.165 0.008 . 1 . . 172 . . 13 VAL N . 51601 1 57 . 1 . 1 14 14 GLU H H 1 8.414 0.0 . 1 . . 65 . . 14 GLU H . 51601 1 58 . 1 . 1 14 14 GLU C C 13 176.732 0.013 . 1 . . 306 . . 14 GLU C . 51601 1 59 . 1 . 1 14 14 GLU CA C 13 56.824 0.029 . 1 . . 304 . . 14 GLU CA . 51601 1 60 . 1 . 1 14 14 GLU CB C 13 30.022 0.029 . 1 . . 305 . . 14 GLU CB . 51601 1 61 . 1 . 1 14 14 GLU N N 15 123.530 0.006 . 1 . . 66 . . 14 GLU N . 51601 1 62 . 1 . 1 15 15 LEU H H 1 8.235 0.001 . 1 . . 69 . . 15 LEU H . 51601 1 63 . 1 . 1 15 15 LEU C C 13 177.802 0.002 . 1 . . 303 . . 15 LEU C . 51601 1 64 . 1 . 1 15 15 LEU CA C 13 55.535 0.036 . 1 . . 300 . . 15 LEU CA . 51601 1 65 . 1 . 1 15 15 LEU CB C 13 42.199 0.059 . 1 . . 301 . . 15 LEU CB . 51601 1 66 . 1 . 1 15 15 LEU N N 15 122.826 0.013 . 1 . . 70 . . 15 LEU N . 51601 1 67 . 1 . 1 16 16 THR H H 1 8.026 0.001 . 1 . . 73 . . 16 THR H . 51601 1 68 . 1 . 1 16 16 THR C C 13 174.788 0.003 . 1 . . 302 . . 16 THR C . 51601 1 69 . 1 . 1 16 16 THR CA C 13 62.236 0.015 . 1 . . 299 . . 16 THR CA . 51601 1 70 . 1 . 1 16 16 THR CB C 13 69.624 0.018 . 1 . . 298 . . 16 THR CB . 51601 1 71 . 1 . 1 16 16 THR N N 15 113.744 0.04 . 1 . . 74 . . 16 THR N . 51601 1 72 . 1 . 1 17 17 SER H H 1 8.195 0.0 . 1 . . 45 . . 17 SER H . 51601 1 73 . 1 . 1 17 17 SER C C 13 174.878 0.014 . 1 . . 348 . . 17 SER C . 51601 1 74 . 1 . 1 17 17 SER CA C 13 58.667 0.061 . 1 . . 347 . . 17 SER CA . 51601 1 75 . 1 . 1 17 17 SER CB C 13 63.708 0.007 . 1 . . 346 . . 17 SER CB . 51601 1 76 . 1 . 1 17 17 SER N N 15 117.309 0.009 . 1 . . 46 . . 17 SER N . 51601 1 77 . 1 . 1 18 18 SER H H 1 8.275 0.0 . 1 . . 35 . . 18 SER H . 51601 1 78 . 1 . 1 18 18 SER C C 13 174.552 0.006 . 1 . . 345 . . 18 SER C . 51601 1 79 . 1 . 1 18 18 SER CA C 13 58.843 0.082 . 1 . . 343 . . 18 SER CA . 51601 1 80 . 1 . 1 18 18 SER CB C 13 63.624 0.042 . 1 . . 344 . . 18 SER CB . 51601 1 81 . 1 . 1 18 18 SER N N 15 117.842 0.006 . 1 . . 36 . . 18 SER N . 51601 1 82 . 1 . 1 19 19 LEU H H 1 8.017 0.001 . 1 . . 47 . . 19 LEU H . 51601 1 83 . 1 . 1 19 19 LEU C C 13 176.973 0.017 . 1 . . 342 . . 19 LEU C . 51601 1 84 . 1 . 1 19 19 LEU CA C 13 55.548 0.036 . 1 . . 340 . . 19 LEU CA . 51601 1 85 . 1 . 1 19 19 LEU CB C 13 42.193 0.03 . 1 . . 341 . . 19 LEU CB . 51601 1 86 . 1 . 1 19 19 LEU N N 15 123.125 0.011 . 1 . . 48 . . 19 LEU N . 51601 1 87 . 1 . 1 20 20 PHE H H 1 7.954 0.0 . 1 . . 59 . . 20 PHE H . 51601 1 88 . 1 . 1 20 20 PHE C C 13 175.315 0.01 . 1 . . 339 . . 20 PHE C . 51601 1 89 . 1 . 1 20 20 PHE CA C 13 57.565 0.055 . 1 . . 338 . . 20 PHE CA . 51601 1 90 . 1 . 1 20 20 PHE CB C 13 39.422 0.013 . 1 . . 337 . . 20 PHE CB . 51601 1 91 . 1 . 1 20 20 PHE N N 15 119.438 0.006 . 1 . . 60 . . 20 PHE N . 51601 1 92 . 1 . 1 21 21 ARG H H 1 8.041 0.001 . 1 . . 13 . . 21 ARG H . 51601 1 93 . 1 . 1 21 21 ARG C C 13 175.944 0.006 . 1 . . 336 . . 21 ARG C . 51601 1 94 . 1 . 1 21 21 ARG CA C 13 55.910 0.031 . 1 . . 333 . . 21 ARG CA . 51601 1 95 . 1 . 1 21 21 ARG CB C 13 31.082 0.053 . 1 . . 334 . . 21 ARG CB . 51601 1 96 . 1 . 1 21 21 ARG N N 15 122.310 0.016 . 1 . . 14 . . 21 ARG N . 51601 1 97 . 1 . 1 22 22 THR H H 1 8.172 0.001 . 1 . . 93 . . 22 THR H . 51601 1 98 . 1 . 1 22 22 THR C C 13 174.250 0.02 . 1 . . 335 . . 22 THR C . 51601 1 99 . 1 . 1 22 22 THR CA C 13 61.821 0.089 . 1 . . 331 . . 22 THR CA . 51601 1 100 . 1 . 1 22 22 THR CB C 13 69.767 0.018 . 1 . . 332 . . 22 THR CB . 51601 1 101 . 1 . 1 22 22 THR N N 15 115.375 0.009 . 1 . . 94 . . 22 THR N . 51601 1 102 . 1 . 1 23 23 GLU H H 1 8.300 0.0 . 1 . . 135 . . 23 GLU H . 51601 1 103 . 1 . 1 23 23 GLU C C 13 174.332 . . 1 . . 448 . . 23 GLU C . 51601 1 104 . 1 . 1 23 23 GLU CA C 13 54.435 . . 1 . . 446 . . 23 GLU CA . 51601 1 105 . 1 . 1 23 23 GLU CB C 13 29.663 . . 1 . . 447 . . 23 GLU CB . 51601 1 106 . 1 . 1 23 23 GLU N N 15 124.313 0.01 . 1 . . 136 . . 23 GLU N . 51601 1 107 . 1 . 1 24 24 PRO C C 13 176.300 . . 1 . . 538 . . 24 PRO C . 51601 1 108 . 1 . 1 24 24 PRO CA C 13 63.112 0.008 . 1 . . 450 . . 24 PRO CA . 51601 1 109 . 1 . 1 24 24 PRO CB C 13 32.048 0.007 . 1 . . 449 . . 24 PRO CB . 51601 1 110 . 1 . 1 25 25 MET H H 1 8.359 0.0 . 1 . . 25 . . 25 MET H . 51601 1 111 . 1 . 1 25 25 MET C C 13 175.879 0.009 . 1 . . 259 . . 25 MET C . 51601 1 112 . 1 . 1 25 25 MET CA C 13 55.396 0.046 . 1 . . 258 . . 25 MET CA . 51601 1 113 . 1 . 1 25 25 MET CB C 13 32.937 0.031 . 1 . . 257 . . 25 MET CB . 51601 1 114 . 1 . 1 25 25 MET N N 15 120.244 0.009 . 1 . . 26 . . 25 MET N . 51601 1 115 . 1 . 1 26 26 ALA H H 1 8.230 0.0 . 1 . . 255 . . 26 ALA H . 51601 1 116 . 1 . 1 26 26 ALA C C 13 177.369 0.007 . 1 . . 249 . . 26 ALA C . 51601 1 117 . 1 . 1 26 26 ALA CA C 13 52.527 0.118 . 1 . . 248 . . 26 ALA CA . 51601 1 118 . 1 . 1 26 26 ALA CB C 13 19.179 0.039 . 1 . . 247 . . 26 ALA CB . 51601 1 119 . 1 . 1 26 26 ALA N N 15 125.055 0.019 . 1 . . 256 . . 26 ALA N . 51601 1 120 . 1 . 1 27 27 TRP H H 1 8.087 0.001 . 1 . . 246 . . 27 TRP H . 51601 1 121 . 1 . 1 27 27 TRP C C 13 175.785 0.012 . 1 . . 244 . . 27 TRP C . 51601 1 122 . 1 . 1 27 27 TRP CA C 13 57.555 0.025 . 1 . . 242 . . 27 TRP CA . 51601 1 123 . 1 . 1 27 27 TRP CB C 13 29.451 0.021 . 1 . . 243 . . 27 TRP CB . 51601 1 124 . 1 . 1 27 27 TRP N N 15 120.344 0.018 . 1 . . 245 . . 27 TRP N . 51601 1 125 . 1 . 1 28 28 ASN H H 1 7.981 0.002 . 1 . . 23 . . 28 ASN H . 51601 1 126 . 1 . 1 28 28 ASN C C 13 174.731 0.001 . 1 . . 241 . . 28 ASN C . 51601 1 127 . 1 . 1 28 28 ASN CA C 13 53.014 0.034 . 1 . . 239 . . 28 ASN CA . 51601 1 128 . 1 . 1 28 28 ASN CB C 13 38.826 0.013 . 1 . . 240 . . 28 ASN CB . 51601 1 129 . 1 . 1 28 28 ASN N N 15 120.154 0.024 . 1 . . 24 . . 28 ASN N . 51601 1 130 . 1 . 1 29 29 GLU H H 1 8.119 0.0 . 1 . . 185 . . 29 GLU H . 51601 1 131 . 1 . 1 29 29 GLU C C 13 176.556 0.005 . 1 . . 238 . . 29 GLU C . 51601 1 132 . 1 . 1 29 29 GLU CA C 13 56.989 0.026 . 1 . . 236 . . 29 GLU CA . 51601 1 133 . 1 . 1 29 29 GLU CB C 13 30.175 0.025 . 1 . . 237 . . 29 GLU CB . 51601 1 134 . 1 . 1 29 29 GLU N N 15 121.139 0.01 . 1 . . 186 . . 29 GLU N . 51601 1 135 . 1 . 1 30 30 THR H H 1 8.025 0.001 . 1 . . 111 . . 30 THR H . 51601 1 136 . 1 . 1 30 30 THR C C 13 174.373 0.008 . 1 . . 235 . . 30 THR C . 51601 1 137 . 1 . 1 30 30 THR CA C 13 61.933 0.073 . 1 . . 233 . . 30 THR CA . 51601 1 138 . 1 . 1 30 30 THR CB C 13 69.639 0.012 . 1 . . 234 . . 30 THR CB . 51601 1 139 . 1 . 1 30 30 THR N N 15 114.074 0.008 . 1 . . 112 . . 30 THR N . 51601 1 140 . 1 . 1 31 31 ALA H H 1 8.145 0.001 . 1 . . 115 . . 31 ALA H . 51601 1 141 . 1 . 1 31 31 ALA C C 13 177.317 0.004 . 1 . . 232 . . 31 ALA C . 51601 1 142 . 1 . 1 31 31 ALA CA C 13 52.810 0.049 . 1 . . 230 . . 31 ALA CA . 51601 1 143 . 1 . 1 31 31 ALA CB C 13 19.222 0.02 . 1 . . 231 . . 31 ALA CB . 51601 1 144 . 1 . 1 31 31 ALA N N 15 126.136 0.008 . 1 . . 116 . . 31 ALA N . 51601 1 145 . 1 . 1 32 32 ASP H H 1 8.230 0.001 . 1 . . 119 . . 32 ASP H . 51601 1 146 . 1 . 1 32 32 ASP C C 13 176.353 0.004 . 1 . . 229 . . 32 ASP C . 51601 1 147 . 1 . 1 32 32 ASP CA C 13 54.329 0.06 . 1 . . 227 . . 32 ASP CA . 51601 1 148 . 1 . 1 32 32 ASP CB C 13 41.006 0.025 . 1 . . 228 . . 32 ASP CB . 51601 1 149 . 1 . 1 32 32 ASP N N 15 119.307 0.017 . 1 . . 120 . . 32 ASP N . 51601 1 150 . 1 . 1 33 33 LEU H H 1 8.147 0.001 . 1 . . 77 . . 33 LEU H . 51601 1 151 . 1 . 1 33 33 LEU C C 13 178.017 0.003 . 1 . . 226 . . 33 LEU C . 51601 1 152 . 1 . 1 33 33 LEU CA C 13 55.458 0.042 . 1 . . 225 . . 33 LEU CA . 51601 1 153 . 1 . 1 33 33 LEU CB C 13 42.105 0.025 . 1 . . 224 . . 33 LEU CB . 51601 1 154 . 1 . 1 33 33 LEU N N 15 122.787 0.007 . 1 . . 78 . . 33 LEU N . 51601 1 155 . 1 . 1 34 34 GLY H H 1 8.395 0.001 . 1 . . 79 . . 34 GLY H . 51601 1 156 . 1 . 1 34 34 GLY C C 13 174.209 0.015 . 1 . . 223 . . 34 GLY C . 51601 1 157 . 1 . 1 34 34 GLY CA C 13 45.551 0.03 . 1 . . 222 . . 34 GLY CA . 51601 1 158 . 1 . 1 34 34 GLY N N 15 108.724 0.021 . 1 . . 80 . . 34 GLY N . 51601 1 159 . 1 . 1 35 35 LEU H H 1 7.902 0.0 . 1 . . 39 . . 35 LEU H . 51601 1 160 . 1 . 1 35 35 LEU C C 13 176.985 0.019 . 1 . . 221 . . 35 LEU C . 51601 1 161 . 1 . 1 35 35 LEU CA C 13 54.988 0.044 . 1 . . 219 . . 35 LEU CA . 51601 1 162 . 1 . 1 35 35 LEU CB C 13 42.546 0.044 . 1 . . 220 . . 35 LEU CB . 51601 1 163 . 1 . 1 35 35 LEU N N 15 120.745 0.01 . 1 . . 40 . . 35 LEU N . 51601 1 164 . 1 . 1 36 36 ASP H H 1 8.380 0.001 . 1 . . 137 . . 36 ASP H . 51601 1 165 . 1 . 1 36 36 ASP C C 13 176.240 0.004 . 1 . . 218 . . 36 ASP C . 51601 1 166 . 1 . 1 36 36 ASP CA C 13 54.049 0.04 . 1 . . 216 . . 36 ASP CA . 51601 1 167 . 1 . 1 36 36 ASP CB C 13 40.899 0.03 . 1 . . 217 . . 36 ASP CB . 51601 1 168 . 1 . 1 36 36 ASP N N 15 121.246 0.015 . 1 . . 138 . . 36 ASP N . 51601 1 169 . 1 . 1 37 37 ILE H H 1 8.020 0.001 . 1 . . 19 . . 37 ILE H . 51601 1 170 . 1 . 1 37 37 ILE C C 13 176.980 0.017 . 1 . . 204 . . 37 ILE C . 51601 1 171 . 1 . 1 37 37 ILE CA C 13 61.506 0.021 . 1 . . 203 . . 37 ILE CA . 51601 1 172 . 1 . 1 37 37 ILE CB C 13 38.574 0.03 . 1 . . 202 . . 37 ILE CB . 51601 1 173 . 1 . 1 37 37 ILE N N 15 120.851 0.033 . 1 . . 20 . . 37 ILE N . 51601 1 174 . 1 . 1 38 38 GLY H H 1 8.475 0.001 . 1 . . 129 . . 38 GLY H . 51601 1 175 . 1 . 1 38 38 GLY C C 13 174.277 0.013 . 1 . . 201 . . 38 GLY C . 51601 1 176 . 1 . 1 38 38 GLY CA C 13 45.269 0.016 . 1 . . 200 . . 38 GLY CA . 51601 1 177 . 1 . 1 38 38 GLY N N 15 111.864 0.011 . 1 . . 130 . . 38 GLY N . 51601 1 178 . 1 . 1 39 39 ALA H H 1 8.089 0.001 . 1 . . 175 . . 39 ALA H . 51601 1 179 . 1 . 1 39 39 ALA C C 13 177.967 0.007 . 1 . . 208 . . 39 ALA C . 51601 1 180 . 1 . 1 39 39 ALA CA C 13 52.764 0.039 . 1 . . 207 . . 39 ALA CA . 51601 1 181 . 1 . 1 39 39 ALA CB C 13 19.145 0.022 . 1 . . 206 . . 39 ALA CB . 51601 1 182 . 1 . 1 39 39 ALA N N 15 123.502 0.013 . 1 . . 176 . . 39 ALA N . 51601 1 183 . 1 . 1 40 40 GLN H H 1 8.358 0.001 . 1 . . 5 . . 40 GLN H . 51601 1 184 . 1 . 1 40 40 GLN C C 13 176.385 0.003 . 1 . . 210 . . 40 GLN C . 51601 1 185 . 1 . 1 40 40 GLN CA C 13 55.883 0.04 . 1 . . 209 . . 40 GLN CA . 51601 1 186 . 1 . 1 40 40 GLN CB C 13 29.294 0.049 . 1 . . 205 . . 40 GLN CB . 51601 1 187 . 1 . 1 40 40 GLN N N 15 118.692 0.008 . 1 . . 6 . . 40 GLN N . 51601 1 188 . 1 . 1 41 41 GLY H H 1 8.240 0.001 . 1 . . 161 . . 41 GLY H . 51601 1 189 . 1 . 1 41 41 GLY C C 13 173.530 0.004 . 1 . . 212 . . 41 GLY C . 51601 1 190 . 1 . 1 41 41 GLY CA C 13 45.025 0.005 . 1 . . 211 . . 41 GLY CA . 51601 1 191 . 1 . 1 41 41 GLY N N 15 109.437 0.01 . 1 . . 162 . . 41 GLY N . 51601 1 192 . 1 . 1 42 42 GLU H H 1 8.299 0.001 . 1 . . 51 . . 42 GLU H . 51601 1 193 . 1 . 1 42 42 GLU C C 13 174.518 . . 1 . . 215 . . 42 GLU C . 51601 1 194 . 1 . 1 42 42 GLU CA C 13 54.315 . . 1 . . 214 . . 42 GLU CA . 51601 1 195 . 1 . 1 42 42 GLU CB C 13 29.503 . . 1 . . 213 . . 42 GLU CB . 51601 1 196 . 1 . 1 42 42 GLU N N 15 121.981 0.013 . 1 . . 52 . . 42 GLU N . 51601 1 197 . 1 . 1 43 43 PRO C C 13 176.950 0.014 . 1 . . 443 . . 43 PRO C . 51601 1 198 . 1 . 1 43 43 PRO CA C 13 63.064 0.007 . 1 . . 441 . . 43 PRO CA . 51601 1 199 . 1 . 1 43 43 PRO CB C 13 31.895 0.004 . 1 . . 442 . . 43 PRO CB . 51601 1 200 . 1 . 1 44 44 LEU H H 1 8.340 0.0 . 1 . . 3 . . 44 LEU H . 51601 1 201 . 1 . 1 44 44 LEU C C 13 178.027 0.008 . 1 . . 440 . . 44 LEU C . 51601 1 202 . 1 . 1 44 44 LEU CA C 13 55.464 0.034 . 1 . . 437 . . 44 LEU CA . 51601 1 203 . 1 . 1 44 44 LEU CB C 13 42.251 0.028 . 1 . . 438 . . 44 LEU CB . 51601 1 204 . 1 . 1 44 44 LEU N N 15 122.328 0.009 . 1 . . 4 . . 44 LEU N . 51601 1 205 . 1 . 1 45 45 GLY H H 1 8.350 0.001 . 1 . . 167 . . 45 GLY H . 51601 1 206 . 1 . 1 45 45 GLY C C 13 173.649 0.007 . 1 . . 439 . . 45 GLY C . 51601 1 207 . 1 . 1 45 45 GLY CA C 13 45.234 0.005 . 1 . . 436 . . 45 GLY CA . 51601 1 208 . 1 . 1 45 45 GLY N N 15 109.288 0.01 . 1 . . 168 . . 45 GLY N . 51601 1 209 . 1 . 1 46 46 TYR H H 1 7.882 0.0 . 1 . . 473 . . 46 TYR H . 51601 1 210 . 1 . 1 46 46 TYR C C 13 175.529 0.013 . 1 . . 472 . . 46 TYR C . 51601 1 211 . 1 . 1 46 46 TYR CA C 13 57.960 0.01 . 1 . . 471 . . 46 TYR CA . 51601 1 212 . 1 . 1 46 46 TYR CB C 13 38.922 0.025 . 1 . . 470 . . 46 TYR CB . 51601 1 213 . 1 . 1 46 46 TYR N N 15 119.855 0.006 . 1 . . 474 . . 46 TYR N . 51601 1 214 . 1 . 1 47 47 ARG H H 1 8.170 0.001 . 1 . . 57 . . 47 ARG H . 51601 1 215 . 1 . 1 47 47 ARG C C 13 175.888 0.011 . 1 . . 469 . . 47 ARG C . 51601 1 216 . 1 . 1 47 47 ARG CA C 13 55.767 0.041 . 1 . . 466 . . 47 ARG CA . 51601 1 217 . 1 . 1 47 47 ARG CB C 13 30.964 0.029 . 1 . . 467 . . 47 ARG CB . 51601 1 218 . 1 . 1 47 47 ARG N N 15 123.007 0.008 . 1 . . 58 . . 47 ARG N . 51601 1 219 . 1 . 1 48 48 GLN H H 1 8.303 0.0 . 1 . . 151 . . 48 GLN H . 51601 1 220 . 1 . 1 48 48 GLN C C 13 175.483 0.021 . 1 . . 468 . . 48 GLN C . 51601 1 221 . 1 . 1 48 48 GLN CA C 13 56.369 0.055 . 1 . . 465 . . 48 GLN CA . 51601 1 222 . 1 . 1 48 48 GLN CB C 13 29.151 0.016 . 1 . . 464 . . 48 GLN CB . 51601 1 223 . 1 . 1 48 48 GLN N N 15 121.215 0.011 . 1 . . 152 . . 48 GLN N . 51601 1 224 . 1 . 1 49 49 ASP H H 1 8.293 0.001 . 1 . . 179 . . 49 ASP H . 51601 1 225 . 1 . 1 49 49 ASP C C 13 175.417 0.029 . 1 . . 520 . . 49 ASP C . 51601 1 226 . 1 . 1 49 49 ASP CA C 13 54.093 0.065 . 1 . . 519 . . 49 ASP CA . 51601 1 227 . 1 . 1 49 49 ASP CB C 13 40.823 0.049 . 1 . . 518 . . 49 ASP CB . 51601 1 228 . 1 . 1 49 49 ASP N N 15 119.533 0.011 . 1 . . 180 . . 49 ASP N . 51601 1 229 . 1 . 1 50 50 ASP H H 1 7.907 0.002 . 1 . . 127 . . 50 ASP H . 51601 1 230 . 1 . 1 50 50 ASP C C 13 175.248 . . 1 . . 523 . . 50 ASP C . 51601 1 231 . 1 . 1 50 50 ASP CA C 13 51.971 . . 1 . . 521 . . 50 ASP CA . 51601 1 232 . 1 . 1 50 50 ASP CB C 13 41.884 . . 1 . . 522 . . 50 ASP CB . 51601 1 233 . 1 . 1 50 50 ASP N N 15 121.432 0.038 . 1 . . 128 . . 50 ASP N . 51601 1 234 . 1 . 1 51 51 PRO C C 13 177.567 0.0 . 1 . . 387 . . 51 PRO C . 51601 1 235 . 1 . 1 51 51 PRO CA C 13 64.157 0.015 . 1 . . 384 . . 51 PRO CA . 51601 1 236 . 1 . 1 51 51 PRO CB C 13 32.045 0.014 . 1 . . 385 . . 51 PRO CB . 51601 1 237 . 1 . 1 52 52 SER H H 1 8.511 0.001 . 1 . . 103 . . 52 SER H . 51601 1 238 . 1 . 1 52 52 SER C C 13 174.728 0.002 . 1 . . 386 . . 52 SER C . 51601 1 239 . 1 . 1 52 52 SER CA C 13 59.633 0.009 . 1 . . 383 . . 52 SER CA . 51601 1 240 . 1 . 1 52 52 SER CB C 13 63.379 0.015 . 1 . . 382 . . 52 SER CB . 51601 1 241 . 1 . 1 52 52 SER N N 15 114.932 0.003 . 1 . . 104 . . 52 SER N . 51601 1 242 . 1 . 1 53 53 TYR H H 1 7.831 0.0 . 1 . . 61 . . 53 TYR H . 51601 1 243 . 1 . 1 53 53 TYR C C 13 176.030 0.005 . 1 . . 390 . . 53 TYR C . 51601 1 244 . 1 . 1 53 53 TYR CA C 13 58.878 0.1 . 1 . . 388 . . 53 TYR CA . 51601 1 245 . 1 . 1 53 53 TYR CB C 13 38.527 0.009 . 1 . . 389 . . 53 TYR CB . 51601 1 246 . 1 . 1 53 53 TYR N N 15 121.957 0.009 . 1 . . 62 . . 53 TYR N . 51601 1 247 . 1 . 1 54 54 ARG H H 1 7.895 0.0 . 1 . . 101 . . 54 ARG H . 51601 1 248 . 1 . 1 54 54 ARG C C 13 176.058 0.003 . 1 . . 362 . . 54 ARG C . 51601 1 249 . 1 . 1 54 54 ARG CA C 13 56.373 0.007 . 1 . . 359 . . 54 ARG CA . 51601 1 250 . 1 . 1 54 54 ARG CB C 13 30.774 0.045 . 1 . . 360 . . 54 ARG CB . 51601 1 251 . 1 . 1 54 54 ARG N N 15 121.779 0.022 . 1 . . 102 . . 54 ARG N . 51601 1 252 . 1 . 1 55 55 SER H H 1 8.034 0.001 . 1 . . 85 . . 55 SER H . 51601 1 253 . 1 . 1 55 55 SER C C 13 174.337 0.015 . 1 . . 361 . . 55 SER C . 51601 1 254 . 1 . 1 55 55 SER CA C 13 58.509 0.042 . 1 . . 357 . . 55 SER CA . 51601 1 255 . 1 . 1 55 55 SER CB C 13 63.684 0.045 . 1 . . 358 . . 55 SER CB . 51601 1 256 . 1 . 1 55 55 SER N N 15 115.729 0.005 . 1 . . 86 . . 55 SER N . 51601 1 257 . 1 . 1 56 56 PHE H H 1 8.054 0.001 . 1 . . 121 . . 56 PHE H . 51601 1 258 . 1 . 1 56 56 PHE C C 13 175.455 0.014 . 1 . . 365 . . 56 PHE C . 51601 1 259 . 1 . 1 56 56 PHE CA C 13 58.069 0.037 . 1 . . 363 . . 56 PHE CA . 51601 1 260 . 1 . 1 56 56 PHE CB C 13 39.534 0.048 . 1 . . 364 . . 56 PHE CB . 51601 1 261 . 1 . 1 56 56 PHE N N 15 121.627 0.01 . 1 . . 122 . . 56 PHE N . 51601 1 262 . 1 . 1 57 57 HIS H H 1 8.178 0.002 . 1 . . 451 . . 57 HIS H . 51601 1 263 . 1 . 1 57 57 HIS C C 13 174.395 0.012 . 1 . . 264 . . 57 HIS C . 51601 1 264 . 1 . 1 57 57 HIS CA C 13 55.561 0.066 . 1 . . 262 . . 57 HIS CA . 51601 1 265 . 1 . 1 57 57 HIS CB C 13 29.699 0.048 . 1 . . 263 . . 57 HIS CB . 51601 1 266 . 1 . 1 57 57 HIS N N 15 120.186 0.029 . 1 . . 452 . . 57 HIS N . 51601 1 267 . 1 . 1 58 58 SER H H 1 8.228 0.001 . 1 . . 260 . . 58 SER H . 51601 1 268 . 1 . 1 58 58 SER C C 13 174.904 0.003 . 1 . . 254 . . 58 SER C . 51601 1 269 . 1 . 1 58 58 SER CA C 13 58.472 0.063 . 1 . . 252 . . 58 SER CA . 51601 1 270 . 1 . 1 58 58 SER CB C 13 63.759 0.009 . 1 . . 251 . . 58 SER CB . 51601 1 271 . 1 . 1 58 58 SER N N 15 117.197 0.011 . 1 . . 261 . . 58 SER N . 51601 1 272 . 1 . 1 59 59 GLY H H 1 8.424 0.002 . 1 . . 147 . . 59 GLY H . 51601 1 273 . 1 . 1 59 59 GLY C C 13 174.390 0.027 . 1 . . 253 . . 59 GLY C . 51601 1 274 . 1 . 1 59 59 GLY CA C 13 45.356 0.059 . 1 . . 250 . . 59 GLY CA . 51601 1 275 . 1 . 1 59 59 GLY N N 15 110.806 0.025 . 1 . . 148 . . 59 GLY N . 51601 1 276 . 1 . 1 60 60 GLY H H 1 8.162 0.002 . 1 . . 21 . . 60 GLY H . 51601 1 277 . 1 . 1 60 60 GLY C C 13 173.786 0.02 . 1 . . 406 . . 60 GLY C . 51601 1 278 . 1 . 1 60 60 GLY CA C 13 45.062 0.009 . 1 . . 405 . . 60 GLY CA . 51601 1 279 . 1 . 1 60 60 GLY N N 15 108.373 0.005 . 1 . . 22 . . 60 GLY N . 51601 1 280 . 1 . 1 61 61 TYR H H 1 8.131 0.001 . 1 . . 33 . . 61 TYR H . 51601 1 281 . 1 . 1 61 61 TYR C C 13 176.472 0.002 . 1 . . 404 . . 61 TYR C . 51601 1 282 . 1 . 1 61 61 TYR CA C 13 58.164 0.016 . 1 . . 403 . . 61 TYR CA . 51601 1 283 . 1 . 1 61 61 TYR CB C 13 38.821 0.018 . 1 . . 402 . . 61 TYR CB . 51601 1 284 . 1 . 1 61 61 TYR N N 15 119.923 0.002 . 1 . . 34 . . 61 TYR N . 51601 1 285 . 1 . 1 62 62 GLY H H 1 8.404 0.001 . 1 . . 139 . . 62 GLY H . 51601 1 286 . 1 . 1 62 62 GLY C C 13 174.295 0.01 . 1 . . 401 . . 62 GLY C . 51601 1 287 . 1 . 1 62 62 GLY CA C 13 45.337 0.029 . 1 . . 400 . . 62 GLY CA . 51601 1 288 . 1 . 1 62 62 GLY N N 15 110.882 0.016 . 1 . . 140 . . 62 GLY N . 51601 1 289 . 1 . 1 63 63 GLN H H 1 8.196 0.0 . 1 . . 169 . . 63 GLN H . 51601 1 290 . 1 . 1 63 63 GLN C C 13 175.875 0.01 . 1 . . 399 . . 63 GLN C . 51601 1 291 . 1 . 1 63 63 GLN CA C 13 56.153 0.03 . 1 . . 397 . . 63 GLN CA . 51601 1 292 . 1 . 1 63 63 GLN CB C 13 29.360 0.052 . 1 . . 398 . . 63 GLN CB . 51601 1 293 . 1 . 1 63 63 GLN N N 15 119.711 0.006 . 1 . . 170 . . 63 GLN N . 51601 1 294 . 1 . 1 64 64 ASP H H 1 8.371 0.001 . 1 . . 49 . . 64 ASP H . 51601 1 295 . 1 . 1 64 64 ASP C C 13 176.053 0.011 . 1 . . 395 . . 64 ASP C . 51601 1 296 . 1 . 1 64 64 ASP CA C 13 54.536 0.045 . 1 . . 393 . . 64 ASP CA . 51601 1 297 . 1 . 1 64 64 ASP CB C 13 40.986 0.044 . 1 . . 394 . . 64 ASP CB . 51601 1 298 . 1 . 1 64 64 ASP N N 15 120.706 0.007 . 1 . . 50 . . 64 ASP N . 51601 1 299 . 1 . 1 65 65 ALA H H 1 8.107 0.001 . 1 . . 159 . . 65 ALA H . 51601 1 300 . 1 . 1 65 65 ALA C C 13 177.747 0.006 . 1 . . 396 . . 65 ALA C . 51601 1 301 . 1 . 1 65 65 ALA CA C 13 52.836 0.006 . 1 . . 392 . . 65 ALA CA . 51601 1 302 . 1 . 1 65 65 ALA CB C 13 18.944 0.01 . 1 . . 391 . . 65 ALA CB . 51601 1 303 . 1 . 1 65 65 ALA N N 15 123.752 0.034 . 1 . . 160 . . 65 ALA N . 51601 1 304 . 1 . 1 66 66 LEU H H 1 8.091 0.001 . 1 . . 107 . . 66 LEU H . 51601 1 305 . 1 . 1 66 66 LEU C C 13 177.959 0.004 . 1 . . 463 . . 66 LEU C . 51601 1 306 . 1 . 1 66 66 LEU CA C 13 55.382 0.04 . 1 . . 462 . . 66 LEU CA . 51601 1 307 . 1 . 1 66 66 LEU CB C 13 42.150 0.042 . 1 . . 461 . . 66 LEU CB . 51601 1 308 . 1 . 1 66 66 LEU N N 15 120.285 0.01 . 1 . . 108 . . 66 LEU N . 51601 1 309 . 1 . 1 67 67 GLY H H 1 8.248 0.001 . 1 . . 181 . . 67 GLY H . 51601 1 310 . 1 . 1 67 67 GLY C C 13 173.945 0.016 . 1 . . 457 . . 67 GLY C . 51601 1 311 . 1 . 1 67 67 GLY CA C 13 45.369 0.037 . 1 . . 455 . . 67 GLY CA . 51601 1 312 . 1 . 1 67 67 GLY N N 15 108.917 0.009 . 1 . . 182 . . 67 GLY N . 51601 1 313 . 1 . 1 68 68 MET H H 1 8.039 0.0 . 1 . . 71 . . 68 MET H . 51601 1 314 . 1 . 1 68 68 MET C C 13 175.604 0.015 . 1 . . 456 . . 68 MET C . 51601 1 315 . 1 . 1 68 68 MET CA C 13 55.050 0.001 . 1 . . 454 . . 68 MET CA . 51601 1 316 . 1 . 1 68 68 MET CB C 13 33.208 0.021 . 1 . . 453 . . 68 MET CB . 51601 1 317 . 1 . 1 68 68 MET N N 15 119.279 0.005 . 1 . . 72 . . 68 MET N . 51601 1 318 . 1 . 1 69 69 ASP H H 1 8.363 0.001 . 1 . . 183 . . 69 ASP H . 51601 1 319 . 1 . 1 69 69 ASP C C 13 175.001 . . 1 . . 458 . . 69 ASP C . 51601 1 320 . 1 . 1 69 69 ASP CA C 13 52.239 . . 1 . . 459 . . 69 ASP CA . 51601 1 321 . 1 . 1 69 69 ASP CB C 13 41.183 . . 1 . . 460 . . 69 ASP CB . 51601 1 322 . 1 . 1 69 69 ASP N N 15 123.339 0.065 . 1 . . 184 . . 69 ASP N . 51601 1 323 . 1 . 1 70 70 PRO C C 13 177.554 0.0 . 1 . . 529 . . 70 PRO C . 51601 1 324 . 1 . 1 70 70 PRO CA C 13 63.902 0.067 . 1 . . 527 . . 70 PRO CA . 51601 1 325 . 1 . 1 70 70 PRO CB C 13 32.174 . . 1 . . 526 . . 70 PRO CB . 51601 1 326 . 1 . 1 71 71 MET H H 1 8.439 0.001 . 1 . . 17 . . 71 MET H . 51601 1 327 . 1 . 1 71 71 MET C C 13 176.862 0.012 . 1 . . 528 . . 71 MET C . 51601 1 328 . 1 . 1 71 71 MET CA C 13 55.804 0.046 . 1 . . 524 . . 71 MET CA . 51601 1 329 . 1 . 1 71 71 MET CB C 13 32.071 0.023 . 1 . . 525 . . 71 MET CB . 51601 1 330 . 1 . 1 71 71 MET N N 15 118.231 0.006 . 1 . . 18 . . 71 MET N . 51601 1 331 . 1 . 1 72 72 MET H H 1 7.989 0.0 . 1 . . 531 . . 72 MET H . 51601 1 332 . 1 . 1 72 72 MET C C 13 176.375 0.0 . 1 . . 534 . . 72 MET C . 51601 1 333 . 1 . 1 72 72 MET CA C 13 55.885 0.06 . 1 . . 532 . . 72 MET CA . 51601 1 334 . 1 . 1 72 72 MET CB C 13 32.738 0.005 . 1 . . 533 . . 72 MET CB . 51601 1 335 . 1 . 1 72 72 MET N N 15 120.058 0.024 . 1 . . 530 . . 72 MET N . 51601 1 336 . 1 . 1 73 73 GLU H H 1 8.212 0.001 . 1 . . 155 . . 73 GLU H . 51601 1 337 . 1 . 1 73 73 GLU C C 13 176.551 0.001 . 1 . . 505 . . 73 GLU C . 51601 1 338 . 1 . 1 73 73 GLU CA C 13 57.126 0.07 . 1 . . 504 . . 73 GLU CA . 51601 1 339 . 1 . 1 73 73 GLU CB C 13 30.084 0.028 . 1 . . 503 . . 73 GLU CB . 51601 1 340 . 1 . 1 73 73 GLU N N 15 121.199 0.018 . 1 . . 156 . . 73 GLU N . 51601 1 341 . 1 . 1 74 74 HIS H H 1 8.340 0.001 . 1 . . 501 . . 74 HIS H . 51601 1 342 . 1 . 1 74 74 HIS C C 13 174.786 0.003 . 1 . . 500 . . 74 HIS C . 51601 1 343 . 1 . 1 74 74 HIS CA C 13 55.814 0.056 . 1 . . 499 . . 74 HIS CA . 51601 1 344 . 1 . 1 74 74 HIS CB C 13 29.617 0.022 . 1 . . 498 . . 74 HIS CB . 51601 1 345 . 1 . 1 74 74 HIS N N 15 118.682 0.026 . 1 . . 502 . . 74 HIS N . 51601 1 346 . 1 . 1 75 75 GLU H H 1 8.363 0.001 . 1 . . 497 . . 75 GLU H . 51601 1 347 . 1 . 1 75 75 GLU C C 13 176.728 0.011 . 1 . . 495 . . 75 GLU C . 51601 1 348 . 1 . 1 75 75 GLU CA C 13 56.751 0.032 . 1 . . 493 . . 75 GLU CA . 51601 1 349 . 1 . 1 75 75 GLU CB C 13 29.992 0.079 . 1 . . 494 . . 75 GLU CB . 51601 1 350 . 1 . 1 75 75 GLU N N 15 121.569 0.01 . 1 . . 496 . . 75 GLU N . 51601 1 351 . 1 . 1 76 76 MET H H 1 8.474 0.0 . 1 . . 131 . . 76 MET H . 51601 1 352 . 1 . 1 76 76 MET C C 13 176.985 0.017 . 1 . . 484 . . 76 MET C . 51601 1 353 . 1 . 1 76 76 MET CA C 13 55.751 0.052 . 1 . . 486 . . 76 MET CA . 51601 1 354 . 1 . 1 76 76 MET CB C 13 32.652 0.014 . 1 . . 487 . . 76 MET CB . 51601 1 355 . 1 . 1 76 76 MET N N 15 121.348 0.004 . 1 . . 132 . . 76 MET N . 51601 1 356 . 1 . 1 77 77 GLY H H 1 8.422 0.001 . 1 . . 157 . . 77 GLY H . 51601 1 357 . 1 . 1 77 77 GLY C C 13 174.565 0.005 . 1 . . 483 . . 77 GLY C . 51601 1 358 . 1 . 1 77 77 GLY CA C 13 45.509 0.024 . 1 . . 485 . . 77 GLY CA . 51601 1 359 . 1 . 1 77 77 GLY N N 15 109.864 0.007 . 1 . . 158 . . 77 GLY N . 51601 1 360 . 1 . 1 78 78 GLY H H 1 8.193 0.002 . 1 . . 55 . . 78 GLY H . 51601 1 361 . 1 . 1 78 78 GLY C C 13 173.604 0.019 . 1 . . 489 . . 78 GLY C . 51601 1 362 . 1 . 1 78 78 GLY CA C 13 45.113 0.089 . 1 . . 488 . . 78 GLY CA . 51601 1 363 . 1 . 1 78 78 GLY N N 15 108.182 0.009 . 1 . . 56 . . 78 GLY N . 51601 1 364 . 1 . 1 79 79 HIS H H 1 8.227 0.001 . 1 . . 7 . . 79 HIS H . 51601 1 365 . 1 . 1 79 79 HIS C C 13 174.179 . . 1 . . 492 . . 79 HIS C . 51601 1 366 . 1 . 1 79 79 HIS CA C 13 55.383 . . 1 . . 490 . . 79 HIS CA . 51601 1 367 . 1 . 1 79 79 HIS CB C 13 29.630 . . 1 . . 491 . . 79 HIS CB . 51601 1 368 . 1 . 1 79 79 HIS N N 15 118.296 0.014 . 1 . . 8 . . 79 HIS N . 51601 1 369 . 1 . 1 81 81 PRO C C 13 177.397 0.003 . 1 . . 381 . . 81 PRO C . 51601 1 370 . 1 . 1 81 81 PRO CA C 13 63.565 0.088 . 1 . . 379 . . 81 PRO CA . 51601 1 371 . 1 . 1 81 81 PRO CB C 13 32.013 0.015 . 1 . . 380 . . 81 PRO CB . 51601 1 372 . 1 . 1 82 82 GLY H H 1 8.602 0.001 . 1 . . 377 . . 82 GLY H . 51601 1 373 . 1 . 1 82 82 GLY C C 13 173.790 0.023 . 1 . . 195 . . 82 GLY C . 51601 1 374 . 1 . 1 82 82 GLY CA C 13 45.233 0.033 . 1 . . 196 . . 82 GLY CA . 51601 1 375 . 1 . 1 82 82 GLY N N 15 110.289 0.008 . 1 . . 378 . . 82 GLY N . 51601 1 376 . 1 . 1 83 83 ALA H H 1 8.050 0.001 . 1 . . 9 . . 83 ALA H . 51601 1 377 . 1 . 1 83 83 ALA C C 13 177.099 0.011 . 1 . . 193 . . 83 ALA C . 51601 1 378 . 1 . 1 83 83 ALA CA C 13 52.354 0.038 . 1 . . 191 . . 83 ALA CA . 51601 1 379 . 1 . 1 83 83 ALA CB C 13 19.464 0.012 . 1 . . 192 . . 83 ALA CB . 51601 1 380 . 1 . 1 83 83 ALA N N 15 123.319 0.007 . 1 . . 10 . . 83 ALA N . 51601 1 381 . 1 . 1 84 84 ASP H H 1 8.244 0.0 . 1 . . 109 . . 84 ASP H . 51601 1 382 . 1 . 1 84 84 ASP C C 13 175.251 0.013 . 1 . . 194 . . 84 ASP C . 51601 1 383 . 1 . 1 84 84 ASP CA C 13 54.090 0.039 . 1 . . 190 . . 84 ASP CA . 51601 1 384 . 1 . 1 84 84 ASP CB C 13 41.052 0.028 . 1 . . 189 . . 84 ASP CB . 51601 1 385 . 1 . 1 84 84 ASP N N 15 118.920 0.014 . 1 . . 110 . . 84 ASP N . 51601 1 386 . 1 . 1 85 85 TYR H H 1 7.894 0.001 . 1 . . 163 . . 85 TYR H . 51601 1 387 . 1 . 1 85 85 TYR C C 13 173.673 . . 1 . . 199 . . 85 TYR C . 51601 1 388 . 1 . 1 85 85 TYR CA C 13 55.785 . . 1 . . 198 . . 85 TYR CA . 51601 1 389 . 1 . 1 85 85 TYR CB C 13 38.311 . . 1 . . 197 . . 85 TYR CB . 51601 1 390 . 1 . 1 85 85 TYR N N 15 121.185 0.02 . 1 . . 164 . . 85 TYR N . 51601 1 391 . 1 . 1 86 86 PRO C C 13 177.016 0.01 . 1 . . 374 . . 86 PRO C . 51601 1 392 . 1 . 1 86 86 PRO CA C 13 62.971 . . 1 . . 373 . . 86 PRO CA . 51601 1 393 . 1 . 1 86 86 PRO CB C 13 31.953 . . 1 . . 372 . . 86 PRO CB . 51601 1 394 . 1 . 1 87 87 VAL H H 1 8.235 0.0 . 1 . . 99 . . 87 VAL H . 51601 1 395 . 1 . 1 87 87 VAL C C 13 176.073 0.003 . 1 . . 371 . . 87 VAL C . 51601 1 396 . 1 . 1 87 87 VAL CA C 13 62.573 0.068 . 1 . . 369 . . 87 VAL CA . 51601 1 397 . 1 . 1 87 87 VAL CB C 13 32.678 0.059 . 1 . . 368 . . 87 VAL CB . 51601 1 398 . 1 . 1 87 87 VAL N N 15 120.286 0.013 . 1 . . 100 . . 87 VAL N . 51601 1 399 . 1 . 1 88 88 ASP H H 1 8.328 0.001 . 1 . . 97 . . 88 ASP H . 51601 1 400 . 1 . 1 88 88 ASP C C 13 176.396 0.005 . 1 . . 370 . . 88 ASP C . 51601 1 401 . 1 . 1 88 88 ASP CA C 13 54.393 0.041 . 1 . . 366 . . 88 ASP CA . 51601 1 402 . 1 . 1 88 88 ASP CB C 13 41.145 0.014 . 1 . . 367 . . 88 ASP CB . 51601 1 403 . 1 . 1 88 88 ASP N N 15 122.649 0.005 . 1 . . 98 . . 88 ASP N . 51601 1 404 . 1 . 1 89 89 GLY H H 1 8.164 0.001 . 1 . . 95 . . 89 GLY H . 51601 1 405 . 1 . 1 89 89 GLY C C 13 173.616 0.009 . 1 . . 376 . . 89 GLY C . 51601 1 406 . 1 . 1 89 89 GLY CA C 13 45.175 . . 1 . . 375 . . 89 GLY CA . 51601 1 407 . 1 . 1 89 89 GLY N N 15 108.625 0.042 . 1 . . 96 . . 89 GLY N . 51601 1 408 . 1 . 1 90 90 LEU H H 1 8.048 0.001 . 1 . . 475 . . 90 LEU H . 51601 1 409 . 1 . 1 90 90 LEU C C 13 175.358 . . 1 . . 479 . . 90 LEU C . 51601 1 410 . 1 . 1 90 90 LEU CA C 13 53.063 . . 1 . . 478 . . 90 LEU CA . 51601 1 411 . 1 . 1 90 90 LEU CB C 13 41.605 . . 1 . . 477 . . 90 LEU CB . 51601 1 412 . 1 . 1 90 90 LEU N N 15 122.609 0.025 . 1 . . 476 . . 90 LEU N . 51601 1 413 . 1 . 1 91 91 PRO C C 13 176.856 0.008 . 1 . . 537 . . 91 PRO C . 51601 1 414 . 1 . 1 92 92 ASP H H 1 8.359 0.0 . 1 . . 536 . . 92 ASP H . 51601 1 415 . 1 . 1 92 92 ASP C C 13 176.437 0.021 . 1 . . 420 . . 92 ASP C . 51601 1 416 . 1 . 1 92 92 ASP CA C 13 53.953 0.075 . 1 . . 419 . . 92 ASP CA . 51601 1 417 . 1 . 1 92 92 ASP CB C 13 41.007 0.038 . 1 . . 418 . . 92 ASP CB . 51601 1 418 . 1 . 1 92 92 ASP N N 15 120.254 0.016 . 1 . . 535 . . 92 ASP N . 51601 1 419 . 1 . 1 93 93 LEU H H 1 8.280 0.001 . 1 . . 153 . . 93 LEU H . 51601 1 420 . 1 . 1 93 93 LEU C C 13 178.152 0.018 . 1 . . 417 . . 93 LEU C . 51601 1 421 . 1 . 1 93 93 LEU CA C 13 55.422 0.029 . 1 . . 416 . . 93 LEU CA . 51601 1 422 . 1 . 1 93 93 LEU CB C 13 41.852 0.037 . 1 . . 415 . . 93 LEU CB . 51601 1 423 . 1 . 1 93 93 LEU N N 15 123.775 0.007 . 1 . . 154 . . 93 LEU N . 51601 1 424 . 1 . 1 94 94 GLY H H 1 8.408 0.001 . 1 . . 133 . . 94 GLY H . 51601 1 425 . 1 . 1 94 94 GLY C C 13 174.107 0.021 . 1 . . 414 . . 94 GLY C . 51601 1 426 . 1 . 1 94 94 GLY CA C 13 45.513 0.025 . 1 . . 413 . . 94 GLY CA . 51601 1 427 . 1 . 1 94 94 GLY N N 15 108.401 0.077 . 1 . . 134 . . 94 GLY N . 51601 1 428 . 1 . 1 95 95 HIS H H 1 8.152 0.001 . 1 . . 27 . . 95 HIS H . 51601 1 429 . 1 . 1 95 95 HIS C C 13 174.492 0.009 . 1 . . 412 . . 95 HIS C . 51601 1 430 . 1 . 1 95 95 HIS CA C 13 55.289 0.02 . 1 . . 409 . . 95 HIS CA . 51601 1 431 . 1 . 1 95 95 HIS CB C 13 29.344 0.041 . 1 . . 410 . . 95 HIS CB . 51601 1 432 . 1 . 1 95 95 HIS N N 15 117.958 0.005 . 1 . . 28 . . 95 HIS N . 51601 1 433 . 1 . 1 96 96 ALA H H 1 8.347 0.001 . 1 . . 125 . . 96 ALA H . 51601 1 434 . 1 . 1 96 96 ALA C C 13 177.948 0.005 . 1 . . 411 . . 96 ALA C . 51601 1 435 . 1 . 1 96 96 ALA CA C 13 53.106 0.007 . 1 . . 408 . . 96 ALA CA . 51601 1 436 . 1 . 1 96 96 ALA CB C 13 19.000 0.04 . 1 . . 407 . . 96 ALA CB . 51601 1 437 . 1 . 1 96 96 ALA N N 15 125.098 0.01 . 1 . . 126 . . 96 ALA N . 51601 1 438 . 1 . 1 97 97 GLN H H 1 8.423 0.0 . 1 . . 91 . . 97 GLN H . 51601 1 439 . 1 . 1 97 97 GLN C C 13 175.764 0.009 . 1 . . 423 . . 97 GLN C . 51601 1 440 . 1 . 1 97 97 GLN CA C 13 56.122 0.014 . 1 . . 422 . . 97 GLN CA . 51601 1 441 . 1 . 1 97 97 GLN CB C 13 29.408 0.028 . 1 . . 421 . . 97 GLN CB . 51601 1 442 . 1 . 1 97 97 GLN N N 15 119.167 0.004 . 1 . . 92 . . 97 GLN N . 51601 1 443 . 1 . 1 98 98 ASP H H 1 8.265 0.0 . 1 . . 145 . . 98 ASP H . 51601 1 444 . 1 . 1 98 98 ASP C C 13 176.274 0.003 . 1 . . 426 . . 98 ASP C . 51601 1 445 . 1 . 1 98 98 ASP CA C 13 54.622 0.01 . 1 . . 425 . . 98 ASP CA . 51601 1 446 . 1 . 1 98 98 ASP CB C 13 40.948 0.027 . 1 . . 424 . . 98 ASP CB . 51601 1 447 . 1 . 1 98 98 ASP N N 15 121.272 0.008 . 1 . . 146 . . 98 ASP N . 51601 1 448 . 1 . 1 99 99 LEU H H 1 8.113 0.001 . 1 . . 83 . . 99 LEU H . 51601 1 449 . 1 . 1 99 99 LEU C C 13 177.620 0.003 . 1 . . 429 . . 99 LEU C . 51601 1 450 . 1 . 1 99 99 LEU CA C 13 55.340 0.019 . 1 . . 427 . . 99 LEU CA . 51601 1 451 . 1 . 1 99 99 LEU CB C 13 42.133 0.028 . 1 . . 428 . . 99 LEU CB . 51601 1 452 . 1 . 1 99 99 LEU N N 15 121.927 0.009 . 1 . . 84 . . 99 LEU N . 51601 1 453 . 1 . 1 100 100 MET H H 1 8.317 0.001 . 1 . . 89 . . 100 MET H . 51601 1 454 . 1 . 1 100 100 MET C C 13 176.112 0.011 . 1 . . 432 . . 100 MET C . 51601 1 455 . 1 . 1 100 100 MET CA C 13 55.581 0.032 . 1 . . 431 . . 100 MET CA . 51601 1 456 . 1 . 1 100 100 MET CB C 13 32.570 0.079 . 1 . . 430 . . 100 MET CB . 51601 1 457 . 1 . 1 100 100 MET N N 15 120.334 0.004 . 1 . . 90 . . 100 MET N . 51601 1 458 . 1 . 1 101 101 ASP H H 1 8.232 0.002 . 1 . . 1 . . 101 ASP H . 51601 1 459 . 1 . 1 101 101 ASP C C 13 176.503 0.017 . 1 . . 435 . . 101 ASP C . 51601 1 460 . 1 . 1 101 101 ASP CA C 13 54.618 0.019 . 1 . . 434 . . 101 ASP CA . 51601 1 461 . 1 . 1 101 101 ASP CB C 13 41.088 0.028 . 1 . . 433 . . 101 ASP CB . 51601 1 462 . 1 . 1 101 101 ASP N N 15 121.056 0.006 . 1 . . 2 . . 101 ASP N . 51601 1 463 . 1 . 1 102 102 GLY H H 1 8.186 0.002 . 1 . . 165 . . 102 GLY H . 51601 1 464 . 1 . 1 102 102 GLY C C 13 173.760 0.033 . 1 . . 445 . . 102 GLY C . 51601 1 465 . 1 . 1 102 102 GLY CA C 13 45.235 0.013 . 1 . . 444 . . 102 GLY CA . 51601 1 466 . 1 . 1 102 102 GLY N N 15 108.534 0.01 . 1 . . 166 . . 102 GLY N . 51601 1 467 . 1 . 1 103 103 LEU H H 1 7.972 0.0 . 1 . . 87 . . 103 LEU H . 51601 1 468 . 1 . 1 103 103 LEU C C 13 174.818 . . 1 . . 480 . . 103 LEU C . 51601 1 469 . 1 . 1 103 103 LEU CA C 13 52.932 . . 1 . . 482 . . 103 LEU CA . 51601 1 470 . 1 . 1 103 103 LEU CB C 13 41.554 . . 1 . . 481 . . 103 LEU CB . 51601 1 471 . 1 . 1 103 103 LEU N N 15 122.691 0.013 . 1 . . 88 . . 103 LEU N . 51601 1 472 . 1 . 1 105 105 PRO C C 13 177.641 0.002 . 1 . . 356 . . 105 PRO C . 51601 1 473 . 1 . 1 105 105 PRO CA C 13 63.161 0.006 . 1 . . 354 . . 105 PRO CA . 51601 1 474 . 1 . 1 105 105 PRO CB C 13 32.045 0.012 . 1 . . 355 . . 105 PRO CB . 51601 1 475 . 1 . 1 106 106 GLY H H 1 8.388 0.0 . 1 . . 173 . . 106 GLY H . 51601 1 476 . 1 . 1 106 106 GLY C C 13 173.888 0.01 . 1 . . 352 . . 106 GLY C . 51601 1 477 . 1 . 1 106 106 GLY CA C 13 45.254 0.02 . 1 . . 353 . . 106 GLY CA . 51601 1 478 . 1 . 1 106 106 GLY N N 15 109.009 0.009 . 1 . . 174 . . 106 GLY N . 51601 1 479 . 1 . 1 107 107 ASP H H 1 8.167 0.0 . 1 . . 81 . . 107 ASP H . 51601 1 480 . 1 . 1 107 107 ASP C C 13 176.678 0.014 . 1 . . 351 . . 107 ASP C . 51601 1 481 . 1 . 1 107 107 ASP CA C 13 54.299 0.053 . 1 . . 349 . . 107 ASP CA . 51601 1 482 . 1 . 1 107 107 ASP CB C 13 41.408 0.026 . 1 . . 350 . . 107 ASP CB . 51601 1 483 . 1 . 1 107 107 ASP N N 15 120.401 0.008 . 1 . . 82 . . 107 ASP N . 51601 1 484 . 1 . 1 108 108 SER H H 1 8.321 0.001 . 1 . . 75 . . 108 SER H . 51601 1 485 . 1 . 1 108 108 SER C C 13 174.597 0.004 . 1 . . 297 . . 108 SER C . 51601 1 486 . 1 . 1 108 108 SER CA C 13 58.855 0.087 . 1 . . 295 . . 108 SER CA . 51601 1 487 . 1 . 1 108 108 SER CB C 13 63.618 0.029 . 1 . . 296 . . 108 SER CB . 51601 1 488 . 1 . 1 108 108 SER N N 15 116.399 0.006 . 1 . . 76 . . 108 SER N . 51601 1 489 . 1 . 1 109 109 ASN H H 1 8.455 0.001 . 1 . . 113 . . 109 ASN H . 51601 1 490 . 1 . 1 109 109 ASN C C 13 175.194 0.012 . 1 . . 294 . . 109 ASN C . 51601 1 491 . 1 . 1 109 109 ASN CA C 13 53.498 0.019 . 1 . . 293 . . 109 ASN CA . 51601 1 492 . 1 . 1 109 109 ASN CB C 13 38.710 0.021 . 1 . . 292 . . 109 ASN CB . 51601 1 493 . 1 . 1 109 109 ASN N N 15 120.436 0.028 . 1 . . 114 . . 109 ASN N . 51601 1 494 . 1 . 1 110 110 GLN H H 1 8.168 0.001 . 1 . . 15 . . 110 GLN H . 51601 1 495 . 1 . 1 110 110 GLN C C 13 175.841 0.006 . 1 . . 291 . . 110 GLN C . 51601 1 496 . 1 . 1 110 110 GLN CA C 13 56.036 0.027 . 1 . . 290 . . 110 GLN CA . 51601 1 497 . 1 . 1 110 110 GLN CB C 13 29.270 0.019 . 1 . . 289 . . 110 GLN CB . 51601 1 498 . 1 . 1 110 110 GLN N N 15 120.107 0.016 . 1 . . 16 . . 110 GLN N . 51601 1 499 . 1 . 1 111 111 LEU H H 1 8.094 0.001 . 1 . . 105 . . 111 LEU H . 51601 1 500 . 1 . 1 111 111 LEU C C 13 177.000 0.013 . 1 . . 288 . . 111 LEU C . 51601 1 501 . 1 . 1 111 111 LEU CA C 13 55.148 0.008 . 1 . . 286 . . 111 LEU CA . 51601 1 502 . 1 . 1 111 111 LEU CB C 13 42.190 0.022 . 1 . . 287 . . 111 LEU CB . 51601 1 503 . 1 . 1 111 111 LEU N N 15 122.673 0.006 . 1 . . 106 . . 111 LEU N . 51601 1 504 . 1 . 1 112 112 ALA H H 1 8.076 0.001 . 1 . . 149 . . 112 ALA H . 51601 1 505 . 1 . 1 112 112 ALA C C 13 177.020 0.01 . 1 . . 285 . . 112 ALA C . 51601 1 506 . 1 . 1 112 112 ALA CA C 13 52.318 0.027 . 1 . . 283 . . 112 ALA CA . 51601 1 507 . 1 . 1 112 112 ALA CB C 13 19.199 0.017 . 1 . . 284 . . 112 ALA CB . 51601 1 508 . 1 . 1 112 112 ALA N N 15 124.154 0.01 . 1 . . 150 . . 112 ALA N . 51601 1 509 . 1 . 1 113 113 TRP H H 1 7.855 0.0 . 1 . . 43 . . 113 TRP H . 51601 1 510 . 1 . 1 113 113 TRP C C 13 175.460 0.011 . 1 . . 282 . . 113 TRP C . 51601 1 511 . 1 . 1 113 113 TRP CA C 13 57.267 0.041 . 1 . . 280 . . 113 TRP CA . 51601 1 512 . 1 . 1 113 113 TRP CB C 13 29.687 0.048 . 1 . . 281 . . 113 TRP CB . 51601 1 513 . 1 . 1 113 113 TRP N N 15 119.881 0.004 . 1 . . 44 . . 113 TRP N . 51601 1 514 . 1 . 1 114 114 PHE H H 1 7.565 0.0 . 1 . . 63 . . 114 PHE H . 51601 1 515 . 1 . 1 114 114 PHE C C 13 174.578 0.004 . 1 . . 279 . . 114 PHE C . 51601 1 516 . 1 . 1 114 114 PHE CA C 13 57.004 0.053 . 1 . . 278 . . 114 PHE CA . 51601 1 517 . 1 . 1 114 114 PHE CB C 13 39.998 0.031 . 1 . . 277 . . 114 PHE CB . 51601 1 518 . 1 . 1 114 114 PHE N N 15 121.191 0.003 . 1 . . 64 . . 114 PHE N . 51601 1 519 . 1 . 1 115 115 ASP H H 1 8.081 0.001 . 1 . . 53 . . 115 ASP H . 51601 1 520 . 1 . 1 115 115 ASP C C 13 176.121 0.005 . 1 . . 276 . . 115 ASP C . 51601 1 521 . 1 . 1 115 115 ASP CA C 13 54.285 0.055 . 1 . . 274 . . 115 ASP CA . 51601 1 522 . 1 . 1 115 115 ASP CB C 13 41.171 0.018 . 1 . . 275 . . 115 ASP CB . 51601 1 523 . 1 . 1 115 115 ASP N N 15 121.931 0.013 . 1 . . 54 . . 115 ASP N . 51601 1 524 . 1 . 1 116 116 THR H H 1 7.935 0.001 . 1 . . 117 . . 116 THR H . 51601 1 525 . 1 . 1 116 116 THR C C 13 174.188 0.019 . 1 . . 273 . . 116 THR C . 51601 1 526 . 1 . 1 116 116 THR CA C 13 61.797 0.082 . 1 . . 271 . . 116 THR CA . 51601 1 527 . 1 . 1 116 116 THR CB C 13 69.760 0.021 . 1 . . 272 . . 116 THR CB . 51601 1 528 . 1 . 1 116 116 THR N N 15 113.902 0.005 . 1 . . 118 . . 116 THR N . 51601 1 529 . 1 . 1 117 117 ASP H H 1 8.361 0.001 . 1 . . 37 . . 117 ASP H . 51601 1 530 . 1 . 1 117 117 ASP C C 13 175.069 0.006 . 1 . . 266 . . 117 ASP C . 51601 1 531 . 1 . 1 117 117 ASP CA C 13 54.542 0.051 . 1 . . 270 . . 117 ASP CA . 51601 1 532 . 1 . 1 117 117 ASP CB C 13 40.927 0.042 . 1 . . 269 . . 117 ASP CB . 51601 1 533 . 1 . 1 117 117 ASP N N 15 123.160 0.019 . 1 . . 38 . . 117 ASP N . 51601 1 534 . 1 . 1 118 118 LEU H H 1 7.646 0.0 . 1 . . 187 . . 118 LEU H . 51601 1 535 . 1 . 1 118 118 LEU C C 13 172.515 . . 1 . . 265 . . 118 LEU C . 51601 1 536 . 1 . 1 118 118 LEU CA C 13 56.739 . . 1 . . 267 . . 118 LEU CA . 51601 1 537 . 1 . 1 118 118 LEU CB C 13 43.398 . . 1 . . 268 . . 118 LEU CB . 51601 1 538 . 1 . 1 118 118 LEU N N 15 127.554 0.01 . 1 . . 188 . . 118 LEU N . 51601 1 stop_ save_