data_27247 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27247 _Entry.Title ; Backbone assignments of domain swapped dimer of engineered hairpin loop3 mutant of single chain Monellin ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2017-09-08 _Entry.Accession_date 2017-09-08 _Entry.Last_release_date 2017-09-11 _Entry.Original_release_date 2017-09-11 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _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 . _Entry.Generated_software_label . _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 Parag Surana . . . . 27247 2 Neha Nandwani . . . . 27247 3 Jayant Udgaonkar . B. . . 27247 4 Shachi Gosavi . . . . 27247 5 Ranabir Das . . . . 27247 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27247 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 256 27247 '15N chemical shifts' 90 27247 '1H chemical shifts' 90 27247 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 . . 2019-02-08 . original BMRB . 27247 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 27246 'Backbone assignments of domain swapped dimer of engineered hairpin loop3 mutant of single chain Monellin' 27247 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27247 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1038/s41467-019-08295-x _Citation.PubMed_ID 30692525 _Citation.Full_citation . _Citation.Title ; A five-residue motif for the design of domain swapping in proteins. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nat. Commun.' _Citation.Journal_name_full 'Nature communications' _Citation.Journal_volume 10 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN 2041-1723 _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 452 _Citation.Page_last 452 _Citation.Year 2019 _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 Neha Nandwani N. . . . 27247 1 2 Parag Surana P. . . . 27247 1 3 Hitendra Negi H. . . . 27247 1 4 Nahren Mascarenhas N. M. . . 27247 1 5 Jayant Udgaonkar J. B. . . 27247 1 6 Ranabir Das R. . . . 27247 1 7 Shachi Gosavi S. . . . 27247 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27247 _Assembly.ID 1 _Assembly.Name 'domain swapped dimer' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 23000 _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 'single chain monellin, 1' 1 $single_chain_monellin A . yes native yes no . . . 27247 1 2 'single chain monellin, 2' 1 $single_chain_monellin B . yes native yes no . . . 27247 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_single_chain_monellin _Entity.Sf_category entity _Entity.Sf_framecode single_chain_monellin _Entity.Entry_ID 27247 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name single_chain_monellin _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 ; MGEWEIIDIGPFTQNLGKFA VDEENKIGQYGRLTFNKVIR PCMKKTIYENEGFREIKGYE YQLYVYASDKLFRADISEQV VAGGRKLLRFNGPVPPPSTP ; _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 100 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation 'DYKTR to QVVAG' _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 11479 _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 . MET . 27247 1 2 . GLY . 27247 1 3 . GLU . 27247 1 4 . TRP . 27247 1 5 . GLU . 27247 1 6 . ILE . 27247 1 7 . ILE . 27247 1 8 . ASP . 27247 1 9 . ILE . 27247 1 10 . GLY . 27247 1 11 . PRO . 27247 1 12 . PHE . 27247 1 13 . THR . 27247 1 14 . GLN . 27247 1 15 . ASN . 27247 1 16 . LEU . 27247 1 17 . GLY . 27247 1 18 . LYS . 27247 1 19 . PHE . 27247 1 20 . ALA . 27247 1 21 . VAL . 27247 1 22 . ASP . 27247 1 23 . GLU . 27247 1 24 . GLU . 27247 1 25 . ASN . 27247 1 26 . LYS . 27247 1 27 . ILE . 27247 1 28 . GLY . 27247 1 29 . GLN . 27247 1 30 . TYR . 27247 1 31 . GLY . 27247 1 32 . ARG . 27247 1 33 . LEU . 27247 1 34 . THR . 27247 1 35 . PHE . 27247 1 36 . ASN . 27247 1 37 . LYS . 27247 1 38 . VAL . 27247 1 39 . ILE . 27247 1 40 . ARG . 27247 1 41 . PRO . 27247 1 42 . CYS . 27247 1 43 . MET . 27247 1 44 . LYS . 27247 1 45 . LYS . 27247 1 46 . THR . 27247 1 47 . ILE . 27247 1 48 . TYR . 27247 1 49 . GLU . 27247 1 50 . ASN . 27247 1 51 . GLU . 27247 1 52 . GLY . 27247 1 53 . PHE . 27247 1 54 . ARG . 27247 1 55 . GLU . 27247 1 56 . ILE . 27247 1 57 . LYS . 27247 1 58 . GLY . 27247 1 59 . TYR . 27247 1 60 . GLU . 27247 1 61 . TYR . 27247 1 62 . GLN . 27247 1 63 . LEU . 27247 1 64 . TYR . 27247 1 65 . VAL . 27247 1 66 . TYR . 27247 1 67 . ALA . 27247 1 68 . SER . 27247 1 69 . ASP . 27247 1 70 . LYS . 27247 1 71 . LEU . 27247 1 72 . PHE . 27247 1 73 . ARG . 27247 1 74 . ALA . 27247 1 75 . ASP . 27247 1 76 . ILE . 27247 1 77 . SER . 27247 1 78 . GLU . 27247 1 79 . GLN . 27247 1 80 . VAL . 27247 1 81 . VAL . 27247 1 82 . ALA . 27247 1 83 . GLY . 27247 1 84 . GLY . 27247 1 85 . ARG . 27247 1 86 . LYS . 27247 1 87 . LEU . 27247 1 88 . LEU . 27247 1 89 . ARG . 27247 1 90 . PHE . 27247 1 91 . ASN . 27247 1 92 . GLY . 27247 1 93 . PRO . 27247 1 94 . VAL . 27247 1 95 . PRO . 27247 1 96 . PRO . 27247 1 97 . PRO . 27247 1 98 . SER . 27247 1 99 . THR . 27247 1 100 . PRO . 27247 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 . MET 1 1 27247 1 . GLY 2 2 27247 1 . GLU 3 3 27247 1 . TRP 4 4 27247 1 . GLU 5 5 27247 1 . ILE 6 6 27247 1 . ILE 7 7 27247 1 . ASP 8 8 27247 1 . ILE 9 9 27247 1 . GLY 10 10 27247 1 . PRO 11 11 27247 1 . PHE 12 12 27247 1 . THR 13 13 27247 1 . GLN 14 14 27247 1 . ASN 15 15 27247 1 . LEU 16 16 27247 1 . GLY 17 17 27247 1 . LYS 18 18 27247 1 . PHE 19 19 27247 1 . ALA 20 20 27247 1 . VAL 21 21 27247 1 . ASP 22 22 27247 1 . GLU 23 23 27247 1 . GLU 24 24 27247 1 . ASN 25 25 27247 1 . LYS 26 26 27247 1 . ILE 27 27 27247 1 . GLY 28 28 27247 1 . GLN 29 29 27247 1 . TYR 30 30 27247 1 . GLY 31 31 27247 1 . ARG 32 32 27247 1 . LEU 33 33 27247 1 . THR 34 34 27247 1 . PHE 35 35 27247 1 . ASN 36 36 27247 1 . LYS 37 37 27247 1 . VAL 38 38 27247 1 . ILE 39 39 27247 1 . ARG 40 40 27247 1 . PRO 41 41 27247 1 . CYS 42 42 27247 1 . MET 43 43 27247 1 . LYS 44 44 27247 1 . LYS 45 45 27247 1 . THR 46 46 27247 1 . ILE 47 47 27247 1 . TYR 48 48 27247 1 . GLU 49 49 27247 1 . ASN 50 50 27247 1 . GLU 51 51 27247 1 . GLY 52 52 27247 1 . PHE 53 53 27247 1 . ARG 54 54 27247 1 . GLU 55 55 27247 1 . ILE 56 56 27247 1 . LYS 57 57 27247 1 . GLY 58 58 27247 1 . TYR 59 59 27247 1 . GLU 60 60 27247 1 . TYR 61 61 27247 1 . GLN 62 62 27247 1 . LEU 63 63 27247 1 . TYR 64 64 27247 1 . VAL 65 65 27247 1 . TYR 66 66 27247 1 . ALA 67 67 27247 1 . SER 68 68 27247 1 . ASP 69 69 27247 1 . LYS 70 70 27247 1 . LEU 71 71 27247 1 . PHE 72 72 27247 1 . ARG 73 73 27247 1 . ALA 74 74 27247 1 . ASP 75 75 27247 1 . ILE 76 76 27247 1 . SER 77 77 27247 1 . GLU 78 78 27247 1 . GLN 79 79 27247 1 . VAL 80 80 27247 1 . VAL 81 81 27247 1 . ALA 82 82 27247 1 . GLY 83 83 27247 1 . GLY 84 84 27247 1 . ARG 85 85 27247 1 . LYS 86 86 27247 1 . LEU 87 87 27247 1 . LEU 88 88 27247 1 . ARG 89 89 27247 1 . PHE 90 90 27247 1 . ASN 91 91 27247 1 . GLY 92 92 27247 1 . PRO 93 93 27247 1 . VAL 94 94 27247 1 . PRO 95 95 27247 1 . PRO 96 96 27247 1 . PRO 97 97 27247 1 . SER 98 98 27247 1 . THR 99 99 27247 1 . PRO 100 100 27247 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 27247 _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 $single_chain_monellin . 3457 organism . 'Dioscoreophyllum cumminsi' 'serendipity berry' . . Eukaryota Viridiplantae Dioscoreophyllum cumminsi . . . . . . . . . . . . . 27247 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 27247 _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 $single_chain_monellin . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pET22b+ . . . 27247 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27247 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'single chain monellin' '[U-13C; U-15N]' . . 1 $single_chain_monellin . . 350 . . uM . . . . 27247 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 27247 _Sample_condition_list.ID 1 _Sample_condition_list.Details '10mM Sodium Phosphate pH 7.0' loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 10 . mM 27247 1 pH 7.0 . pH 27247 1 pressure 1 . atm 27247 1 temperature 298 . K 27247 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 27247 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 27247 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 27247 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 27247 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 27247 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 27247 2 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 27247 _Software.ID 3 _Software.Type . _Software.Name SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 27247 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 27247 3 'peak picking' 27247 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 27247 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 27247 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 800 . . . 27247 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 27247 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27247 1 2 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27247 1 3 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27247 1 4 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27247 1 5 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27247 1 6 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27247 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 27247 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 27247 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 27247 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 27247 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 27247 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 27247 1 2 '3D HNCO' . . . 27247 1 3 '3D HNCA' . . . 27247 1 4 '3D HNCACB' . . . 27247 1 5 '3D CBCA(CO)NH' . . . 27247 1 6 '3D HN(CO)CA' . . . 27247 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 $TOPSPIN . . 27247 1 2 $NMRPipe . . 27247 1 3 $SPARKY . . 27247 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.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 GLY H H 1 8.035 0.000 . . . . . . . 2 Gly H . 27247 1 2 . 1 1 2 2 GLY C C 13 170.970 0.000 . . . . . . . 2 Gly C . 27247 1 3 . 1 1 2 2 GLY CA C 13 42.793 0.049 . . . . . . . 2 Gly CA . 27247 1 4 . 1 1 2 2 GLY N N 15 112.151 0.000 . . . . . . . 2 Gly N . 27247 1 5 . 1 1 3 3 GLU H H 1 8.672 0.005 . . . . . . . 3 Glu H . 27247 1 6 . 1 1 3 3 GLU C C 13 173.289 0.000 . . . . . . . 3 Glu C . 27247 1 7 . 1 1 3 3 GLU CA C 13 54.203 0.005 . . . . . . . 3 Glu CA . 27247 1 8 . 1 1 3 3 GLU CB C 13 27.575 0.000 . . . . . . . 3 Glu CB . 27247 1 9 . 1 1 3 3 GLU N N 15 120.430 0.049 . . . . . . . 3 Glu N . 27247 1 10 . 1 1 4 4 TRP H H 1 8.144 0.006 . . . . . . . 4 Trp H . 27247 1 11 . 1 1 4 4 TRP CA C 13 54.281 0.082 . . . . . . . 4 Trp CA . 27247 1 12 . 1 1 4 4 TRP CB C 13 28.190 0.000 . . . . . . . 4 Trp CB . 27247 1 13 . 1 1 4 4 TRP N N 15 119.915 0.052 . . . . . . . 4 Trp N . 27247 1 14 . 1 1 5 5 GLU H H 1 9.418 0.000 . . . . . . . 5 Glu H . 27247 1 15 . 1 1 5 5 GLU CA C 13 51.785 0.024 . . . . . . . 5 Glu CA . 27247 1 16 . 1 1 5 5 GLU N N 15 123.332 0.000 . . . . . . . 5 Glu N . 27247 1 17 . 1 1 6 6 ILE H H 1 8.649 0.005 . . . . . . . 6 Ile H . 27247 1 18 . 1 1 6 6 ILE C C 13 174.535 0.000 . . . . . . . 6 Ile C . 27247 1 19 . 1 1 6 6 ILE CA C 13 58.551 0.054 . . . . . . . 6 Ile CA . 27247 1 20 . 1 1 6 6 ILE CB C 13 35.603 0.000 . . . . . . . 6 Ile CB . 27247 1 21 . 1 1 6 6 ILE N N 15 124.092 0.000 . . . . . . . 6 Ile N . 27247 1 22 . 1 1 7 7 ILE H H 1 8.560 0.007 . . . . . . . 7 Ile H . 27247 1 23 . 1 1 7 7 ILE C C 13 171.602 0.000 . . . . . . . 7 Ile C . 27247 1 24 . 1 1 7 7 ILE CA C 13 56.657 0.025 . . . . . . . 7 Ile CA . 27247 1 25 . 1 1 7 7 ILE CB C 13 38.080 0.005 . . . . . . . 7 Ile CB . 27247 1 26 . 1 1 7 7 ILE N N 15 122.955 0.108 . . . . . . . 7 Ile N . 27247 1 27 . 1 1 8 8 ASP H H 1 8.118 0.004 . . . . . . . 8 Asp H . 27247 1 28 . 1 1 8 8 ASP C C 13 173.430 0.000 . . . . . . . 8 Asp C . 27247 1 29 . 1 1 8 8 ASP CA C 13 51.020 0.055 . . . . . . . 8 Asp CA . 27247 1 30 . 1 1 8 8 ASP CB C 13 39.089 0.071 . . . . . . . 8 Asp CB . 27247 1 31 . 1 1 8 8 ASP N N 15 119.819 0.034 . . . . . . . 8 Asp N . 27247 1 32 . 1 1 9 9 ILE H H 1 8.089 0.007 . . . . . . . 9 Ile H . 27247 1 33 . 1 1 9 9 ILE C C 13 173.791 0.000 . . . . . . . 9 Ile C . 27247 1 34 . 1 1 9 9 ILE CA C 13 57.109 0.027 . . . . . . . 9 Ile CA . 27247 1 35 . 1 1 9 9 ILE CB C 13 34.751 0.104 . . . . . . . 9 Ile CB . 27247 1 36 . 1 1 9 9 ILE N N 15 114.749 0.151 . . . . . . . 9 Ile N . 27247 1 37 . 1 1 10 10 GLY H H 1 8.035 0.005 . . . . . . . 10 Gly H . 27247 1 38 . 1 1 10 10 GLY CA C 13 42.519 0.013 . . . . . . . 10 Gly CA . 27247 1 39 . 1 1 10 10 GLY N N 15 112.076 0.049 . . . . . . . 10 Gly N . 27247 1 40 . 1 1 11 11 PRO C C 13 175.630 0.000 . . . . . . . 11 Pro C . 27247 1 41 . 1 1 11 11 PRO CA C 13 63.370 0.002 . . . . . . . 11 Pro CA . 27247 1 42 . 1 1 11 11 PRO CB C 13 29.579 0.000 . . . . . . . 11 Pro CB . 27247 1 43 . 1 1 12 12 PHE H H 1 8.490 0.002 . . . . . . . 12 Phe H . 27247 1 44 . 1 1 12 12 PHE C C 13 175.027 0.000 . . . . . . . 12 Phe C . 27247 1 45 . 1 1 12 12 PHE CA C 13 59.055 0.075 . . . . . . . 12 Phe CA . 27247 1 46 . 1 1 12 12 PHE CB C 13 36.068 0.009 . . . . . . . 12 Phe CB . 27247 1 47 . 1 1 12 12 PHE N N 15 118.045 0.046 . . . . . . . 12 Phe N . 27247 1 48 . 1 1 13 13 THR H H 1 7.532 0.007 . . . . . . . 13 Thr H . 27247 1 49 . 1 1 13 13 THR C C 13 174.610 0.000 . . . . . . . 13 Thr C . 27247 1 50 . 1 1 13 13 THR CA C 13 62.660 0.028 . . . . . . . 13 Thr CA . 27247 1 51 . 1 1 13 13 THR CB C 13 65.728 0.017 . . . . . . . 13 Thr CB . 27247 1 52 . 1 1 13 13 THR N N 15 114.933 0.049 . . . . . . . 13 Thr N . 27247 1 53 . 1 1 14 14 GLN H H 1 8.409 0.004 . . . . . . . 14 Gln H . 27247 1 54 . 1 1 14 14 GLN C C 13 175.579 0.000 . . . . . . . 14 Gln C . 27247 1 55 . 1 1 14 14 GLN CA C 13 55.934 0.041 . . . . . . . 14 Gln CA . 27247 1 56 . 1 1 14 14 GLN CB C 13 24.589 0.055 . . . . . . . 14 Gln CB . 27247 1 57 . 1 1 14 14 GLN N N 15 119.965 0.041 . . . . . . . 14 Gln N . 27247 1 58 . 1 1 15 15 ASN H H 1 7.825 0.003 . . . . . . . 15 Asn H . 27247 1 59 . 1 1 15 15 ASN C C 13 175.560 0.000 . . . . . . . 15 Asn C . 27247 1 60 . 1 1 15 15 ASN CA C 13 53.229 0.043 . . . . . . . 15 Asn CA . 27247 1 61 . 1 1 15 15 ASN CB C 13 35.219 0.112 . . . . . . . 15 Asn CB . 27247 1 62 . 1 1 15 15 ASN N N 15 116.695 0.057 . . . . . . . 15 Asn N . 27247 1 63 . 1 1 16 16 LEU H H 1 7.302 0.005 . . . . . . . 16 Leu H . 27247 1 64 . 1 1 16 16 LEU C C 13 175.846 0.000 . . . . . . . 16 Leu C . 27247 1 65 . 1 1 16 16 LEU CA C 13 55.092 0.031 . . . . . . . 16 Leu CA . 27247 1 66 . 1 1 16 16 LEU CB C 13 39.659 0.058 . . . . . . . 16 Leu CB . 27247 1 67 . 1 1 16 16 LEU N N 15 121.778 0.022 . . . . . . . 16 Leu N . 27247 1 68 . 1 1 17 17 GLY H H 1 7.652 0.005 . . . . . . . 17 Gly H . 27247 1 69 . 1 1 17 17 GLY C C 13 171.177 0.000 . . . . . . . 17 Gly C . 27247 1 70 . 1 1 17 17 GLY CA C 13 44.972 0.045 . . . . . . . 17 Gly CA . 27247 1 71 . 1 1 17 17 GLY N N 15 106.393 0.049 . . . . . . . 17 Gly N . 27247 1 72 . 1 1 18 18 LYS H H 1 7.339 0.004 . . . . . . . 18 Lys H . 27247 1 73 . 1 1 18 18 LYS C C 13 175.312 0.000 . . . . . . . 18 Lys C . 27247 1 74 . 1 1 18 18 LYS CA C 13 57.085 0.028 . . . . . . . 18 Lys CA . 27247 1 75 . 1 1 18 18 LYS CB C 13 29.291 0.086 . . . . . . . 18 Lys CB . 27247 1 76 . 1 1 18 18 LYS N N 15 122.847 0.048 . . . . . . . 18 Lys N . 27247 1 77 . 1 1 19 19 PHE H H 1 7.648 0.005 . . . . . . . 19 Phe H . 27247 1 78 . 1 1 19 19 PHE C C 13 173.311 0.000 . . . . . . . 19 Phe C . 27247 1 79 . 1 1 19 19 PHE CA C 13 58.078 0.044 . . . . . . . 19 Phe CA . 27247 1 80 . 1 1 19 19 PHE CB C 13 35.145 0.050 . . . . . . . 19 Phe CB . 27247 1 81 . 1 1 19 19 PHE N N 15 119.433 0.057 . . . . . . . 19 Phe N . 27247 1 82 . 1 1 20 20 ALA H H 1 8.061 0.004 . . . . . . . 20 Ala H . 27247 1 83 . 1 1 20 20 ALA C C 13 175.563 0.000 . . . . . . . 20 Ala C . 27247 1 84 . 1 1 20 20 ALA CA C 13 52.457 0.079 . . . . . . . 20 Ala CA . 27247 1 85 . 1 1 20 20 ALA CB C 13 15.177 0.060 . . . . . . . 20 Ala CB . 27247 1 86 . 1 1 20 20 ALA N N 15 120.152 0.063 . . . . . . . 20 Ala N . 27247 1 87 . 1 1 21 21 VAL H H 1 7.680 0.004 . . . . . . . 21 Val H . 27247 1 88 . 1 1 21 21 VAL C C 13 173.903 0.000 . . . . . . . 21 Val C . 27247 1 89 . 1 1 21 21 VAL CA C 13 64.256 0.039 . . . . . . . 21 Val CA . 27247 1 90 . 1 1 21 21 VAL CB C 13 28.781 0.285 . . . . . . . 21 Val CB . 27247 1 91 . 1 1 21 21 VAL N N 15 116.014 0.054 . . . . . . . 21 Val N . 27247 1 92 . 1 1 22 22 ASP H H 1 8.408 0.006 . . . . . . . 22 Asp H . 27247 1 93 . 1 1 22 22 ASP C C 13 177.543 0.000 . . . . . . . 22 Asp C . 27247 1 94 . 1 1 22 22 ASP CA C 13 54.876 0.054 . . . . . . . 22 Asp CA . 27247 1 95 . 1 1 22 22 ASP CB C 13 37.015 0.049 . . . . . . . 22 Asp CB . 27247 1 96 . 1 1 22 22 ASP N N 15 121.186 0.019 . . . . . . . 22 Asp N . 27247 1 97 . 1 1 23 23 GLU H H 1 8.206 0.005 . . . . . . . 23 Glu H . 27247 1 98 . 1 1 23 23 GLU C C 13 177.061 0.000 . . . . . . . 23 Glu C . 27247 1 99 . 1 1 23 23 GLU CA C 13 55.679 0.023 . . . . . . . 23 Glu CA . 27247 1 100 . 1 1 23 23 GLU CB C 13 27.185 0.071 . . . . . . . 23 Glu CB . 27247 1 101 . 1 1 23 23 GLU N N 15 118.402 0.077 . . . . . . . 23 Glu N . 27247 1 102 . 1 1 24 24 GLU H H 1 8.305 0.005 . . . . . . . 24 Glu H . 27247 1 103 . 1 1 24 24 GLU C C 13 177.098 0.000 . . . . . . . 24 Glu C . 27247 1 104 . 1 1 24 24 GLU CA C 13 54.773 0.029 . . . . . . . 24 Glu CA . 27247 1 105 . 1 1 24 24 GLU CB C 13 24.054 0.102 . . . . . . . 24 Glu CB . 27247 1 106 . 1 1 24 24 GLU N N 15 123.591 0.059 . . . . . . . 24 Glu N . 27247 1 107 . 1 1 25 25 ASN H H 1 8.685 0.003 . . . . . . . 25 Asn H . 27247 1 108 . 1 1 25 25 ASN C C 13 175.324 0.000 . . . . . . . 25 Asn C . 27247 1 109 . 1 1 25 25 ASN CA C 13 52.042 0.089 . . . . . . . 25 Asn CA . 27247 1 110 . 1 1 25 25 ASN CB C 13 34.639 0.064 . . . . . . . 25 Asn CB . 27247 1 111 . 1 1 25 25 ASN N N 15 121.269 0.062 . . . . . . . 25 Asn N . 27247 1 112 . 1 1 26 26 LYS H H 1 7.085 0.004 . . . . . . . 26 Lys H . 27247 1 113 . 1 1 26 26 LYS C C 13 174.916 0.000 . . . . . . . 26 Lys C . 27247 1 114 . 1 1 26 26 LYS CA C 13 56.241 0.055 . . . . . . . 26 Lys CA . 27247 1 115 . 1 1 26 26 LYS CB C 13 29.716 0.077 . . . . . . . 26 Lys CB . 27247 1 116 . 1 1 26 26 LYS N N 15 118.878 0.057 . . . . . . . 26 Lys N . 27247 1 117 . 1 1 27 27 ILE H H 1 7.159 0.005 . . . . . . . 27 Ile H . 27247 1 118 . 1 1 27 27 ILE C C 13 176.178 0.000 . . . . . . . 27 Ile C . 27247 1 119 . 1 1 27 27 ILE CA C 13 60.661 0.046 . . . . . . . 27 Ile CA . 27247 1 120 . 1 1 27 27 ILE CB C 13 35.379 0.024 . . . . . . . 27 Ile CB . 27247 1 121 . 1 1 27 27 ILE N N 15 119.200 0.040 . . . . . . . 27 Ile N . 27247 1 122 . 1 1 28 28 GLY H H 1 8.122 0.004 . . . . . . . 28 Gly H . 27247 1 123 . 1 1 28 28 GLY C C 13 173.728 0.000 . . . . . . . 28 Gly C . 27247 1 124 . 1 1 28 28 GLY CA C 13 43.714 0.025 . . . . . . . 28 Gly CA . 27247 1 125 . 1 1 28 28 GLY N N 15 104.484 0.062 . . . . . . . 28 Gly N . 27247 1 126 . 1 1 29 29 GLN H H 1 7.032 0.004 . . . . . . . 29 Gln H . 27247 1 127 . 1 1 29 29 GLN C C 13 173.564 0.000 . . . . . . . 29 Gln C . 27247 1 128 . 1 1 29 29 GLN CA C 13 55.621 0.109 . . . . . . . 29 Gln CA . 27247 1 129 . 1 1 29 29 GLN CB C 13 25.925 0.089 . . . . . . . 29 Gln CB . 27247 1 130 . 1 1 29 29 GLN N N 15 119.929 0.043 . . . . . . . 29 Gln N . 27247 1 131 . 1 1 30 30 TYR H H 1 8.604 0.004 . . . . . . . 30 Tyr H . 27247 1 132 . 1 1 30 30 TYR C C 13 172.870 0.000 . . . . . . . 30 Tyr C . 27247 1 133 . 1 1 30 30 TYR CA C 13 54.396 0.054 . . . . . . . 30 Tyr CA . 27247 1 134 . 1 1 30 30 TYR CB C 13 36.011 0.006 . . . . . . . 30 Tyr CB . 27247 1 135 . 1 1 30 30 TYR N N 15 117.010 0.052 . . . . . . . 30 Tyr N . 27247 1 136 . 1 1 31 31 GLY H H 1 7.202 0.004 . . . . . . . 31 Gly H . 27247 1 137 . 1 1 31 31 GLY C C 13 170.369 0.000 . . . . . . . 31 Gly C . 27247 1 138 . 1 1 31 31 GLY CA C 13 42.014 0.036 . . . . . . . 31 Gly CA . 27247 1 139 . 1 1 31 31 GLY N N 15 106.628 0.074 . . . . . . . 31 Gly N . 27247 1 140 . 1 1 32 32 ARG H H 1 8.372 0.004 . . . . . . . 32 Arg H . 27247 1 141 . 1 1 32 32 ARG C C 13 173.289 0.000 . . . . . . . 32 Arg C . 27247 1 142 . 1 1 32 32 ARG CA C 13 53.079 0.078 . . . . . . . 32 Arg CA . 27247 1 143 . 1 1 32 32 ARG CB C 13 26.491 0.085 . . . . . . . 32 Arg CB . 27247 1 144 . 1 1 32 32 ARG N N 15 122.902 0.056 . . . . . . . 32 Arg N . 27247 1 145 . 1 1 33 33 LEU H H 1 9.485 0.006 . . . . . . . 33 Leu H . 27247 1 146 . 1 1 33 33 LEU C C 13 175.144 0.000 . . . . . . . 33 Leu C . 27247 1 147 . 1 1 33 33 LEU CA C 13 50.879 0.055 . . . . . . . 33 Leu CA . 27247 1 148 . 1 1 33 33 LEU CB C 13 42.946 0.043 . . . . . . . 33 Leu CB . 27247 1 149 . 1 1 33 33 LEU N N 15 129.863 0.071 . . . . . . . 33 Leu N . 27247 1 150 . 1 1 34 34 THR H H 1 8.347 0.004 . . . . . . . 34 Thr H . 27247 1 151 . 1 1 34 34 THR C C 13 171.232 0.000 . . . . . . . 34 Thr C . 27247 1 152 . 1 1 34 34 THR CA C 13 58.030 0.039 . . . . . . . 34 Thr CA . 27247 1 153 . 1 1 34 34 THR CB C 13 67.585 0.018 . . . . . . . 34 Thr CB . 27247 1 154 . 1 1 34 34 THR N N 15 117.412 0.044 . . . . . . . 34 Thr N . 27247 1 155 . 1 1 35 35 PHE H H 1 9.364 0.006 . . . . . . . 35 Phe H . 27247 1 156 . 1 1 35 35 PHE C C 13 170.921 0.000 . . . . . . . 35 Phe C . 27247 1 157 . 1 1 35 35 PHE CA C 13 57.600 0.037 . . . . . . . 35 Phe CA . 27247 1 158 . 1 1 35 35 PHE CB C 13 36.522 0.055 . . . . . . . 35 Phe CB . 27247 1 159 . 1 1 35 35 PHE N N 15 127.652 0.049 . . . . . . . 35 Phe N . 27247 1 160 . 1 1 36 36 ASN H H 1 8.305 0.004 . . . . . . . 36 Asn H . 27247 1 161 . 1 1 36 36 ASN C C 13 170.169 0.000 . . . . . . . 36 Asn C . 27247 1 162 . 1 1 36 36 ASN CA C 13 51.932 0.063 . . . . . . . 36 Asn CA . 27247 1 163 . 1 1 36 36 ASN CB C 13 38.300 0.006 . . . . . . . 36 Asn CB . 27247 1 164 . 1 1 36 36 ASN N N 15 125.532 0.047 . . . . . . . 36 Asn N . 27247 1 165 . 1 1 37 37 LYS H H 1 7.027 0.005 . . . . . . . 37 Lys H . 27247 1 166 . 1 1 37 37 LYS C C 13 170.813 0.000 . . . . . . . 37 Lys C . 27247 1 167 . 1 1 37 37 LYS CA C 13 53.911 0.028 . . . . . . . 37 Lys CA . 27247 1 168 . 1 1 37 37 LYS CB C 13 30.409 0.012 . . . . . . . 37 Lys CB . 27247 1 169 . 1 1 37 37 LYS N N 15 110.237 0.051 . . . . . . . 37 Lys N . 27247 1 170 . 1 1 38 38 VAL H H 1 9.274 0.005 . . . . . . . 38 Val H . 27247 1 171 . 1 1 38 38 VAL C C 13 173.715 0.000 . . . . . . . 38 Val C . 27247 1 172 . 1 1 38 38 VAL CA C 13 59.079 0.041 . . . . . . . 38 Val CA . 27247 1 173 . 1 1 38 38 VAL CB C 13 30.337 0.069 . . . . . . . 38 Val CB . 27247 1 174 . 1 1 38 38 VAL N N 15 121.709 0.068 . . . . . . . 38 Val N . 27247 1 175 . 1 1 39 39 ILE H H 1 7.738 0.006 . . . . . . . 39 Ile H . 27247 1 176 . 1 1 39 39 ILE C C 13 171.204 0.000 . . . . . . . 39 Ile C . 27247 1 177 . 1 1 39 39 ILE CA C 13 56.813 0.058 . . . . . . . 39 Ile CA . 27247 1 178 . 1 1 39 39 ILE CB C 13 38.527 0.030 . . . . . . . 39 Ile CB . 27247 1 179 . 1 1 39 39 ILE N N 15 117.889 0.059 . . . . . . . 39 Ile N . 27247 1 180 . 1 1 40 40 ARG H H 1 8.176 0.006 . . . . . . . 40 Arg H . 27247 1 181 . 1 1 40 40 ARG CA C 13 52.272 0.029 . . . . . . . 40 Arg CA . 27247 1 182 . 1 1 40 40 ARG CB C 13 27.232 0.000 . . . . . . . 40 Arg CB . 27247 1 183 . 1 1 40 40 ARG N N 15 118.740 0.062 . . . . . . . 40 Arg N . 27247 1 184 . 1 1 41 41 PRO C C 13 116.153 57.553 . . . . . . . 41 Pro C . 27247 1 185 . 1 1 41 41 PRO CA C 13 58.624 0.059 . . . . . . . 41 Pro CA . 27247 1 186 . 1 1 41 41 PRO CB C 13 31.738 0.000 . . . . . . . 41 Pro CB . 27247 1 187 . 1 1 42 42 CYS H H 1 8.972 0.003 . . . . . . . 42 Cys H . 27247 1 188 . 1 1 42 42 CYS C C 13 170.446 0.000 . . . . . . . 42 Cys C . 27247 1 189 . 1 1 42 42 CYS CA C 13 55.821 0.034 . . . . . . . 42 Cys CA . 27247 1 190 . 1 1 42 42 CYS CB C 13 25.979 0.109 . . . . . . . 42 Cys CB . 27247 1 191 . 1 1 42 42 CYS N N 15 125.024 0.049 . . . . . . . 42 Cys N . 27247 1 192 . 1 1 43 43 MET H H 1 8.972 0.000 . . . . . . . 43 Met H . 27247 1 193 . 1 1 43 43 MET C C 13 172.074 0.000 . . . . . . . 43 Met C . 27247 1 194 . 1 1 43 43 MET CA C 13 50.964 0.062 . . . . . . . 43 Met CA . 27247 1 195 . 1 1 43 43 MET CB C 13 30.417 0.000 . . . . . . . 43 Met CB . 27247 1 196 . 1 1 43 43 MET N N 15 125.007 0.000 . . . . . . . 43 Met N . 27247 1 197 . 1 1 44 44 LYS H H 1 9.702 0.005 . . . . . . . 44 Lys H . 27247 1 198 . 1 1 44 44 LYS C C 13 171.371 0.000 . . . . . . . 44 Lys C . 27247 1 199 . 1 1 44 44 LYS CA C 13 51.847 0.100 . . . . . . . 44 Lys CA . 27247 1 200 . 1 1 44 44 LYS CB C 13 35.512 0.000 . . . . . . . 44 Lys CB . 27247 1 201 . 1 1 44 44 LYS N N 15 123.086 0.016 . . . . . . . 44 Lys N . 27247 1 202 . 1 1 45 45 LYS H H 1 9.299 0.004 . . . . . . . 45 Lys H . 27247 1 203 . 1 1 45 45 LYS C C 13 172.516 0.000 . . . . . . . 45 Lys C . 27247 1 204 . 1 1 45 45 LYS CA C 13 51.487 0.025 . . . . . . . 45 Lys CA . 27247 1 205 . 1 1 45 45 LYS CB C 13 31.973 0.000 . . . . . . . 45 Lys CB . 27247 1 206 . 1 1 45 45 LYS N N 15 129.864 0.080 . . . . . . . 45 Lys N . 27247 1 207 . 1 1 46 46 THR H H 1 8.469 0.006 . . . . . . . 46 Thr H . 27247 1 208 . 1 1 46 46 THR C C 13 169.28 0 . . . . . . . 46 Thr C . 27247 1 209 . 1 1 46 46 THR CA C 13 60.498 0.067 . . . . . . . 46 Thr CA . 27247 1 210 . 1 1 46 46 THR CB C 13 66.436 0.018 . . . . . . . 46 Thr CB . 27247 1 211 . 1 1 46 46 THR N N 15 123.018 0.028 . . . . . . . 46 Thr N . 27247 1 212 . 1 1 47 47 ILE H H 1 8.269 0.002 . . . . . . . 47 Ile H . 27247 1 213 . 1 1 47 47 ILE C C 13 171.968 0 . . . . . . . 47 Ile C . 27247 1 214 . 1 1 47 47 ILE CA C 13 56.665 0.033 . . . . . . . 47 Ile CA . 27247 1 215 . 1 1 47 47 ILE CB C 13 34.685 0.018 . . . . . . . 47 Ile CB . 27247 1 216 . 1 1 47 47 ILE N N 15 127.136 0.09 . . . . . . . 47 Ile N . 27247 1 217 . 1 1 48 48 TYR H H 1 8.509 0.007 . . . . . . . 48 Tyr H . 27247 1 218 . 1 1 48 48 TYR C C 13 173.577 0 . . . . . . . 48 Tyr C . 27247 1 219 . 1 1 48 48 TYR CA C 13 54.497 0.127 . . . . . . . 48 Tyr CA . 27247 1 220 . 1 1 48 48 TYR CB C 13 38.055 0.064 . . . . . . . 48 Tyr CB . 27247 1 221 . 1 1 48 48 TYR N N 15 125.954 0.061 . . . . . . . 48 Tyr N . 27247 1 222 . 1 1 49 49 GLU H H 1 8.688 0.006 . . . . . . . 49 Glu H . 27247 1 223 . 1 1 49 49 GLU C C 13 173.465 0 . . . . . . . 49 Glu C . 27247 1 224 . 1 1 49 49 GLU CA C 13 54.393 0.03 . . . . . . . 49 Glu CA . 27247 1 225 . 1 1 49 49 GLU CB C 13 28.017 0 . . . . . . . 49 Glu CB . 27247 1 226 . 1 1 49 49 GLU N N 15 121.291 0.094 . . . . . . . 49 Glu N . 27247 1 227 . 1 1 50 50 ASN H H 1 9.094 0 . . . . . . . 50 Asn H . 27247 1 228 . 1 1 50 50 ASN C C 13 172.239 0 . . . . . . . 50 Asn C . 27247 1 229 . 1 1 50 50 ASN CA C 13 51.019 0.043 . . . . . . . 50 Asn CA . 27247 1 230 . 1 1 50 50 ASN CB C 13 36.632 0 . . . . . . . 50 Asn CB . 27247 1 231 . 1 1 50 50 ASN N N 15 120.532 0 . . . . . . . 50 Asn N . 27247 1 232 . 1 1 51 51 GLU H H 1 8.306 0.006 . . . . . . . 51 Glu H . 27247 1 233 . 1 1 51 51 GLU C C 13 173.643 0 . . . . . . . 51 Glu C . 27247 1 234 . 1 1 51 51 GLU CA C 13 53.942 0.074 . . . . . . . 51 Glu CA . 27247 1 235 . 1 1 51 51 GLU CB C 13 27.128 0.104 . . . . . . . 51 Glu CB . 27247 1 236 . 1 1 51 51 GLU N N 15 118.84 0.064 . . . . . . . 51 Glu N . 27247 1 237 . 1 1 52 52 GLY H H 1 8.336 0.004 . . . . . . . 52 Gly H . 27247 1 238 . 1 1 52 52 GLY C C 13 172.04 0 . . . . . . . 52 Gly C . 27247 1 239 . 1 1 52 52 GLY CA C 13 43.092 0.074 . . . . . . . 52 Gly CA . 27247 1 240 . 1 1 52 52 GLY N N 15 108.353 0.054 . . . . . . . 52 Gly N . 27247 1 241 . 1 1 53 53 PHE H H 1 8.096 0.003 . . . . . . . 53 Phe H . 27247 1 242 . 1 1 53 53 PHE N N 15 108.712 0.051 . . . . . . . 53 Phe N . 27247 1 243 . 1 1 54 54 ARG H H 1 8.204 0 . . . . . . . 54 Arg H . 27247 1 244 . 1 1 54 54 ARG N N 15 119.112 0 . . . . . . . 54 Arg N . 27247 1 245 . 1 1 55 55 GLU H H 1 8.249 0 . . . . . . . 55 Glu H . 27247 1 246 . 1 1 55 55 GLU C C 13 173.007 0 . . . . . . . 55 Glu C . 27247 1 247 . 1 1 55 55 GLU CA C 13 52.967 0 . . . . . . . 55 Glu CA . 27247 1 248 . 1 1 55 55 GLU CB C 13 30.359 0 . . . . . . . 55 Glu CB . 27247 1 249 . 1 1 55 55 GLU N N 15 120.155 0 . . . . . . . 55 Glu N . 27247 1 250 . 1 1 56 56 ILE H H 1 8.485 0.004 . . . . . . . 56 Ile H . 27247 1 251 . 1 1 56 56 ILE C C 13 172.63 0 . . . . . . . 56 Ile C . 27247 1 252 . 1 1 56 56 ILE CA C 13 60.379 0.062 . . . . . . . 56 Ile CA . 27247 1 253 . 1 1 56 56 ILE CB C 13 36.384 0 . . . . . . . 56 Ile CB . 27247 1 254 . 1 1 56 56 ILE N N 15 124.873 0.064 . . . . . . . 56 Ile N . 27247 1 255 . 1 1 57 57 LYS H H 1 8.879 0.006 . . . . . . . 57 Lys H . 27247 1 256 . 1 1 57 57 LYS C C 13 174.062 0 . . . . . . . 57 Lys C . 27247 1 257 . 1 1 57 57 LYS CA C 13 52.283 0.039 . . . . . . . 57 Lys CA . 27247 1 258 . 1 1 57 57 LYS CB C 13 31.662 0.026 . . . . . . . 57 Lys CB . 27247 1 259 . 1 1 57 57 LYS N N 15 124.395 0.082 . . . . . . . 57 Lys N . 27247 1 260 . 1 1 58 58 GLY H H 1 7.369 0.004 . . . . . . . 58 Gly H . 27247 1 261 . 1 1 58 58 GLY C C 13 180.41 0 . . . . . . . 58 Gly C . 27247 1 262 . 1 1 58 58 GLY CA C 13 42.999 0.047 . . . . . . . 58 Gly CA . 27247 1 263 . 1 1 58 58 GLY N N 15 108.119 0.063 . . . . . . . 58 Gly N . 27247 1 264 . 1 1 59 59 TYR H H 1 8.622 0.002 . . . . . . . 59 Tyr H . 27247 1 265 . 1 1 59 59 TYR C C 13 172.58 0 . . . . . . . 59 Tyr C . 27247 1 266 . 1 1 59 59 TYR CA C 13 52.865 0.042 . . . . . . . 59 Tyr CA . 27247 1 267 . 1 1 59 59 TYR CB C 13 41.306 0.027 . . . . . . . 59 Tyr CB . 27247 1 268 . 1 1 59 59 TYR N N 15 114.625 0.08 . . . . . . . 59 Tyr N . 27247 1 269 . 1 1 60 60 GLU H H 1 8.71 0.005 . . . . . . . 60 Glu H . 27247 1 270 . 1 1 60 60 GLU C C 13 171.524 0 . . . . . . . 60 Glu C . 27247 1 271 . 1 1 60 60 GLU CA C 13 52.241 0.061 . . . . . . . 60 Glu CA . 27247 1 272 . 1 1 60 60 GLU CB C 13 31.465 0.05 . . . . . . . 60 Glu CB . 27247 1 273 . 1 1 60 60 GLU N N 15 120.965 0.065 . . . . . . . 60 Glu N . 27247 1 274 . 1 1 61 61 TYR H H 1 9.481 0.008 . . . . . . . 61 Tyr H . 27247 1 275 . 1 1 61 61 TYR C C 13 173.465 0 . . . . . . . 61 Tyr C . 27247 1 276 . 1 1 61 61 TYR CA C 13 53.424 0 . . . . . . . 61 Tyr CA . 27247 1 277 . 1 1 61 61 TYR CB C 13 39.859 0 . . . . . . . 61 Tyr CB . 27247 1 278 . 1 1 61 61 TYR N N 15 119.176 0.042 . . . . . . . 61 Tyr N . 27247 1 279 . 1 1 62 62 GLN H H 1 9.092 0.004 . . . . . . . 62 Gln H . 27247 1 280 . 1 1 62 62 GLN C C 13 172.586 0 . . . . . . . 62 Gln C . 27247 1 281 . 1 1 62 62 GLN CA C 13 52.605 0.03 . . . . . . . 62 Gln CA . 27247 1 282 . 1 1 62 62 GLN CB C 13 27.87 0.014 . . . . . . . 62 Gln CB . 27247 1 283 . 1 1 62 62 GLN N N 15 120.693 0.065 . . . . . . . 62 Gln N . 27247 1 284 . 1 1 63 63 LEU H H 1 9.272 0.003 . . . . . . . 63 Leu H . 27247 1 285 . 1 1 63 63 LEU C C 13 173.996 0 . . . . . . . 63 Leu C . 27247 1 286 . 1 1 63 63 LEU CA C 13 51.04 0.032 . . . . . . . 63 Leu CA . 27247 1 287 . 1 1 63 63 LEU CB C 13 43.494 0.002 . . . . . . . 63 Leu CB . 27247 1 288 . 1 1 63 63 LEU N N 15 124.114 0.042 . . . . . . . 63 Leu N . 27247 1 289 . 1 1 64 64 TYR H H 1 9.776 0.009 . . . . . . . 64 Tyr H . 27247 1 290 . 1 1 64 64 TYR C C 13 171.529 0 . . . . . . . 64 Tyr C . 27247 1 291 . 1 1 64 64 TYR CA C 13 55.943 0.031 . . . . . . . 64 Tyr CA . 27247 1 292 . 1 1 64 64 TYR CB C 13 37.34 0.047 . . . . . . . 64 Tyr CB . 27247 1 293 . 1 1 64 64 TYR N N 15 124.877 0.012 . . . . . . . 64 Tyr N . 27247 1 294 . 1 1 65 65 VAL H H 1 9.128 0.005 . . . . . . . 65 Val H . 27247 1 295 . 1 1 65 65 VAL C C 13 171.703 0 . . . . . . . 65 Val C . 27247 1 296 . 1 1 65 65 VAL CA C 13 56.847 0.037 . . . . . . . 65 Val CA . 27247 1 297 . 1 1 65 65 VAL CB C 13 33.313 0.091 . . . . . . . 65 Val CB . 27247 1 298 . 1 1 65 65 VAL N N 15 121.393 0.052 . . . . . . . 65 Val N . 27247 1 299 . 1 1 66 66 TYR H H 1 9.398 0.004 . . . . . . . 66 Tyr H . 27247 1 300 . 1 1 66 66 TYR C C 13 173.065 0 . . . . . . . 66 Tyr C . 27247 1 301 . 1 1 66 66 TYR CA C 13 55.166 0.085 . . . . . . . 66 Tyr CA . 27247 1 302 . 1 1 66 66 TYR CB C 13 37.273 0.029 . . . . . . . 66 Tyr CB . 27247 1 303 . 1 1 66 66 TYR N N 15 127.326 0.08 . . . . . . . 66 Tyr N . 27247 1 304 . 1 1 67 67 ALA H H 1 9.823 0.004 . . . . . . . 67 Ala H . 27247 1 305 . 1 1 67 67 ALA C C 13 173.5 0 . . . . . . . 67 Ala C . 27247 1 306 . 1 1 67 67 ALA CA C 13 48.384 0.034 . . . . . . . 67 Ala CA . 27247 1 307 . 1 1 67 67 ALA CB C 13 20.12 0.065 . . . . . . . 67 Ala CB . 27247 1 308 . 1 1 67 67 ALA N N 15 127.901 0.044 . . . . . . . 67 Ala N . 27247 1 309 . 1 1 68 68 SER H H 1 9.339 0.006 . . . . . . . 68 Ser H . 27247 1 310 . 1 1 68 68 SER C C 13 171.193 0 . . . . . . . 68 Ser C . 27247 1 311 . 1 1 68 68 SER CA C 13 57.372 0.067 . . . . . . . 68 Ser CA . 27247 1 312 . 1 1 68 68 SER CB C 13 59.263 0.063 . . . . . . . 68 Ser CB . 27247 1 313 . 1 1 68 68 SER N N 15 117.76 0.045 . . . . . . . 68 Ser N . 27247 1 314 . 1 1 69 69 ASP H H 1 9.08 0.004 . . . . . . . 69 Asp H . 27247 1 315 . 1 1 69 69 ASP C C 13 171.915 0 . . . . . . . 69 Asp C . 27247 1 316 . 1 1 69 69 ASP CA C 13 53.383 0.066 . . . . . . . 69 Asp CA . 27247 1 317 . 1 1 69 69 ASP CB C 13 37.012 0.033 . . . . . . . 69 Asp CB . 27247 1 318 . 1 1 69 69 ASP N N 15 110.066 0.027 . . . . . . . 69 Asp N . 27247 1 319 . 1 1 70 70 LYS H H 1 8.157 0.004 . . . . . . . 70 Lys H . 27247 1 320 . 1 1 70 70 LYS C C 13 169.685 0 . . . . . . . 70 Lys C . 27247 1 321 . 1 1 70 70 LYS CA C 13 52.13 0.046 . . . . . . . 70 Lys CA . 27247 1 322 . 1 1 70 70 LYS CB C 13 33.543 0.037 . . . . . . . 70 Lys CB . 27247 1 323 . 1 1 70 70 LYS N N 15 121.377 0.033 . . . . . . . 70 Lys N . 27247 1 324 . 1 1 71 71 LEU H H 1 8.003 0.004 . . . . . . . 71 Leu H . 27247 1 325 . 1 1 71 71 LEU C C 13 171.347 0 . . . . . . . 71 Leu C . 27247 1 326 . 1 1 71 71 LEU CA C 13 50.906 0.029 . . . . . . . 71 Leu CA . 27247 1 327 . 1 1 71 71 LEU CB C 13 39.795 0.033 . . . . . . . 71 Leu CB . 27247 1 328 . 1 1 71 71 LEU N N 15 122.948 0.028 . . . . . . . 71 Leu N . 27247 1 329 . 1 1 72 72 PHE H H 1 8.947 0.005 . . . . . . . 72 Phe H . 27247 1 330 . 1 1 72 72 PHE C C 13 171.809 0 . . . . . . . 72 Phe C . 27247 1 331 . 1 1 72 72 PHE CA C 13 53.682 0.044 . . . . . . . 72 Phe CA . 27247 1 332 . 1 1 72 72 PHE CB C 13 40.033 0.058 . . . . . . . 72 Phe CB . 27247 1 333 . 1 1 72 72 PHE N N 15 123.318 0.073 . . . . . . . 72 Phe N . 27247 1 334 . 1 1 73 73 ARG H H 1 8.579 0.004 . . . . . . . 73 Arg H . 27247 1 335 . 1 1 73 73 ARG C C 13 172.327 0 . . . . . . . 73 Arg C . 27247 1 336 . 1 1 73 73 ARG CA C 13 50.817 0.058 . . . . . . . 73 Arg CA . 27247 1 337 . 1 1 73 73 ARG CB C 13 28.481 0.054 . . . . . . . 73 Arg CB . 27247 1 338 . 1 1 73 73 ARG N N 15 120.442 0.068 . . . . . . . 73 Arg N . 27247 1 339 . 1 1 74 74 ALA H H 1 8.471 0.004 . . . . . . . 74 Ala H . 27247 1 340 . 1 1 74 74 ALA C C 13 171.851 0 . . . . . . . 74 Ala C . 27247 1 341 . 1 1 74 74 ALA CA C 13 47.045 0.075 . . . . . . . 74 Ala CA . 27247 1 342 . 1 1 74 74 ALA CB C 13 20.076 0.109 . . . . . . . 74 Ala CB . 27247 1 343 . 1 1 74 74 ALA N N 15 126.448 0.091 . . . . . . . 74 Ala N . 27247 1 344 . 1 1 75 75 ASP H H 1 8.583 0.005 . . . . . . . 75 Asp H . 27247 1 345 . 1 1 75 75 ASP C C 13 173.171 0 . . . . . . . 75 Asp C . 27247 1 346 . 1 1 75 75 ASP CA C 13 49.878 0.056 . . . . . . . 75 Asp CA . 27247 1 347 . 1 1 75 75 ASP CB C 13 40.539 0.086 . . . . . . . 75 Asp CB . 27247 1 348 . 1 1 75 75 ASP N N 15 122.011 0.045 . . . . . . . 75 Asp N . 27247 1 349 . 1 1 76 76 ILE H H 1 9.064 0.004 . . . . . . . 76 Ile H . 27247 1 350 . 1 1 76 76 ILE C C 13 171.591 0 . . . . . . . 76 Ile C . 27247 1 351 . 1 1 76 76 ILE CA C 13 56.545 0.018 . . . . . . . 76 Ile CA . 27247 1 352 . 1 1 76 76 ILE CB C 13 41.61 0.029 . . . . . . . 76 Ile CB . 27247 1 353 . 1 1 76 76 ILE N N 15 123.532 0.037 . . . . . . . 76 Ile N . 27247 1 354 . 1 1 77 77 SER H H 1 9.332 0.005 . . . . . . . 77 Ser H . 27247 1 355 . 1 1 77 77 SER C C 13 170.23 0 . . . . . . . 77 Ser C . 27247 1 356 . 1 1 77 77 SER CA C 13 53.515 0.016 . . . . . . . 77 Ser CA . 27247 1 357 . 1 1 77 77 SER CB C 13 63.669 0.06 . . . . . . . 77 Ser CB . 27247 1 358 . 1 1 77 77 SER N N 15 120.229 0.053 . . . . . . . 77 Ser N . 27247 1 359 . 1 1 78 78 GLU H H 1 8.991 0.006 . . . . . . . 78 Glu H . 27247 1 360 . 1 1 78 78 GLU C C 13 172.58 0 . . . . . . . 78 Glu C . 27247 1 361 . 1 1 78 78 GLU CA C 13 52.854 0.049 . . . . . . . 78 Glu CA . 27247 1 362 . 1 1 78 78 GLU CB C 13 32.517 0.125 . . . . . . . 78 Glu CB . 27247 1 363 . 1 1 78 78 GLU N N 15 122.523 0.06 . . . . . . . 78 Glu N . 27247 1 364 . 1 1 79 79 GLN H H 1 8.577 0.004 . . . . . . . 79 Gln H . 27247 1 365 . 1 1 79 79 GLN C C 13 172.637 0 . . . . . . . 79 Gln C . 27247 1 366 . 1 1 79 79 GLN CA C 13 52.519 0.077 . . . . . . . 79 Gln CA . 27247 1 367 . 1 1 79 79 GLN CB C 13 27.981 0.063 . . . . . . . 79 Gln CB . 27247 1 368 . 1 1 79 79 GLN N N 15 124.238 0.053 . . . . . . . 79 Gln N . 27247 1 369 . 1 1 80 80 VAL H H 1 7.653 0.004 . . . . . . . 80 Val H . 27247 1 370 . 1 1 80 80 VAL C C 13 171.727 0 . . . . . . . 80 Val C . 27247 1 371 . 1 1 80 80 VAL CA C 13 58.514 0.035 . . . . . . . 80 Val CA . 27247 1 372 . 1 1 80 80 VAL CB C 13 31.6 0.06 . . . . . . . 80 Val CB . 27247 1 373 . 1 1 80 80 VAL N N 15 120.674 0.087 . . . . . . . 80 Val N . 27247 1 374 . 1 1 81 81 VAL H H 1 8.382 0.008 . . . . . . . 81 Val H . 27247 1 375 . 1 1 81 81 VAL C C 13 172.298 0 . . . . . . . 81 Val C . 27247 1 376 . 1 1 81 81 VAL CA C 13 58.279 0.022 . . . . . . . 81 Val CA . 27247 1 377 . 1 1 81 81 VAL CB C 13 31.336 0.037 . . . . . . . 81 Val CB . 27247 1 378 . 1 1 81 81 VAL N N 15 122.894 0.051 . . . . . . . 81 Val N . 27247 1 379 . 1 1 82 82 ALA H H 1 8.55 0.01 . . . . . . . 82 Ala H . 27247 1 380 . 1 1 82 82 ALA C C 13 175.061 0 . . . . . . . 82 Ala C . 27247 1 381 . 1 1 82 82 ALA CA C 13 49.103 0.064 . . . . . . . 82 Ala CA . 27247 1 382 . 1 1 82 82 ALA CB C 13 17.37 0.047 . . . . . . . 82 Ala CB . 27247 1 383 . 1 1 82 82 ALA N N 15 129.01 0.033 . . . . . . . 82 Ala N . 27247 1 384 . 1 1 83 83 GLY H H 1 8.598 0.006 . . . . . . . 83 Gly H . 27247 1 385 . 1 1 83 83 GLY C C 13 170.753 0 . . . . . . . 83 Gly C . 27247 1 386 . 1 1 83 83 GLY CA C 13 42.226 0.042 . . . . . . . 83 Gly CA . 27247 1 387 . 1 1 83 83 GLY N N 15 109.99 0.032 . . . . . . . 83 Gly N . 27247 1 388 . 1 1 84 84 GLY H H 1 8.3 0.004 . . . . . . . 84 Gly H . 27247 1 389 . 1 1 84 84 GLY C C 13 171.319 0 . . . . . . . 84 Gly C . 27247 1 390 . 1 1 84 84 GLY CA C 13 43.551 0.031 . . . . . . . 84 Gly CA . 27247 1 391 . 1 1 84 84 GLY N N 15 109.036 0.026 . . . . . . . 84 Gly N . 27247 1 392 . 1 1 85 85 ARG H H 1 8.109 0.003 . . . . . . . 85 Arg H . 27247 1 393 . 1 1 85 85 ARG C C 13 173.327 0 . . . . . . . 85 Arg C . 27247 1 394 . 1 1 85 85 ARG CA C 13 53.033 0.038 . . . . . . . 85 Arg CA . 27247 1 395 . 1 1 85 85 ARG CB C 13 29.834 0.047 . . . . . . . 85 Arg CB . 27247 1 396 . 1 1 85 85 ARG N N 15 120.405 0.043 . . . . . . . 85 Arg N . 27247 1 397 . 1 1 86 86 LYS H H 1 8.924 0.006 . . . . . . . 86 Lys H . 27247 1 398 . 1 1 86 86 LYS C C 13 172.236 0 . . . . . . . 86 Lys C . 27247 1 399 . 1 1 86 86 LYS CA C 13 52.614 0.105 . . . . . . . 86 Lys CA . 27247 1 400 . 1 1 86 86 LYS CB C 13 33.934 0.052 . . . . . . . 86 Lys CB . 27247 1 401 . 1 1 86 86 LYS N N 15 121.742 0.044 . . . . . . . 86 Lys N . 27247 1 402 . 1 1 87 87 LEU H H 1 9.338 0.005 . . . . . . . 87 Leu H . 27247 1 403 . 1 1 87 87 LEU C C 13 172.813 0 . . . . . . . 87 Leu C . 27247 1 404 . 1 1 87 87 LEU CA C 13 52.293 0.046 . . . . . . . 87 Leu CA . 27247 1 405 . 1 1 87 87 LEU CB C 13 40.267 0.071 . . . . . . . 87 Leu CB . 27247 1 406 . 1 1 87 87 LEU N N 15 126.015 0.024 . . . . . . . 87 Leu N . 27247 1 407 . 1 1 88 88 LEU H H 1 9.198 0.005 . . . . . . . 88 Leu H . 27247 1 408 . 1 1 88 88 LEU C C 13 174.968 0 . . . . . . . 88 Leu C . 27247 1 409 . 1 1 88 88 LEU CA C 13 53.549 0.024 . . . . . . . 88 Leu CA . 27247 1 410 . 1 1 88 88 LEU CB C 13 40.212 0.097 . . . . . . . 88 Leu CB . 27247 1 411 . 1 1 88 88 LEU N N 15 128.935 0.051 . . . . . . . 88 Leu N . 27247 1 412 . 1 1 89 89 ARG H H 1 7.479 0.005 . . . . . . . 89 Arg H . 27247 1 413 . 1 1 89 89 ARG C C 13 170.813 0 . . . . . . . 89 Arg C . 27247 1 414 . 1 1 89 89 ARG CA C 13 52.896 0.022 . . . . . . . 89 Arg CA . 27247 1 415 . 1 1 89 89 ARG CB C 13 31.183 0.054 . . . . . . . 89 Arg CB . 27247 1 416 . 1 1 89 89 ARG N N 15 113.932 0.041 . . . . . . . 89 Arg N . 27247 1 417 . 1 1 90 90 PHE H H 1 8.639 0.006 . . . . . . . 90 Phe H . 27247 1 418 . 1 1 90 90 PHE C C 13 171.24 0 . . . . . . . 90 Phe C . 27247 1 419 . 1 1 90 90 PHE CA C 13 55.136 0.045 . . . . . . . 90 Phe CA . 27247 1 420 . 1 1 90 90 PHE CB C 13 39.966 0.11 . . . . . . . 90 Phe CB . 27247 1 421 . 1 1 90 90 PHE N N 15 126.516 0.061 . . . . . . . 90 Phe N . 27247 1 422 . 1 1 91 91 ASN H H 1 8.797 0.003 . . . . . . . 91 Asn H . 27247 1 423 . 1 1 91 91 ASN C C 13 169.898 0 . . . . . . . 91 Asn C . 27247 1 424 . 1 1 91 91 ASN CA C 13 50.096 0.038 . . . . . . . 91 Asn CA . 27247 1 425 . 1 1 91 91 ASN CB C 13 40.581 0.071 . . . . . . . 91 Asn CB . 27247 1 426 . 1 1 91 91 ASN N N 15 124.241 0.056 . . . . . . . 91 Asn N . 27247 1 427 . 1 1 92 92 GLY H H 1 8.132 0.006 . . . . . . . 92 Gly H . 27247 1 428 . 1 1 92 92 GLY CA C 13 41.967 0.022 . . . . . . . 92 Gly CA . 27247 1 429 . 1 1 92 92 GLY N N 15 107.621 0.06 . . . . . . . 92 Gly N . 27247 1 430 . 1 1 93 93 PRO C C 13 173.903 0 . . . . . . . 93 Pro C . 27247 1 431 . 1 1 93 93 PRO CA C 13 59.094 0.022 . . . . . . . 93 Pro CA . 27247 1 432 . 1 1 93 93 PRO CB C 13 31.901 0.06 . . . . . . . 93 Pro CB . 27247 1 433 . 1 1 94 94 VAL H H 1 8.49 0.004 . . . . . . . 94 Val H . 27247 1 434 . 1 1 94 94 VAL CA C 13 55.081 0.001 . . . . . . . 94 Val CA . 27247 1 435 . 1 1 94 94 VAL CB C 13 29.452 0 . . . . . . . 94 Val CB . 27247 1 436 . 1 1 94 94 VAL N N 15 118.058 0.021 . . . . . . . 94 Val N . 27247 1 stop_ save_