data_51339 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51339 _Entry.Title ; Chemical shift assignment of Sa1_V90T at 30 degrees Celsius ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2022-02-22 _Entry.Accession_date 2022-02-22 _Entry.Last_release_date 2022-02-22 _Entry.Original_release_date 2022-02-22 _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 Tsega Solomon . L. . . 51339 2 Yanan He . . . . 51339 3 John Orban . . . . 51339 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51339 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 257 51339 '15N chemical shifts' 83 51339 '1H chemical shifts' 122 51339 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2023-01-22 2022-02-22 update BMRB 'update entry citation' 51339 1 . . 2023-01-04 2022-02-22 original author 'original release' 51339 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 51338 'Sa1_V90T at 5 degrees Celsius' 51339 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51339 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 36669114 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Reversible switching between two common protein folds in a designed system using only temperature ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Proc. Natl. Acad. Sci. U. S. A.' _Citation.Journal_name_full 'Proceedings of the National Academy of Sciences of the United States of America' _Citation.Journal_volume 120 _Citation.Journal_issue 4 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1091-6490 _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 e2215418120 _Citation.Page_last e2215418120 _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 Tsega Solomon T. L. . . 51339 1 2 Yanan He Y. . . . 51339 1 3 Nese Sari N. . . . 51339 1 4 Yihong Chen Y. . . . 51339 1 5 'D Travis' Gallagher D. T. . . 51339 1 6 Philip Bryan P. N. . . 51339 1 7 John Orban J. . . . 51339 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51339 _Assembly.ID 1 _Assembly.Name 'Sa1 V90T' _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 'Sa1 V90T' 1 $entity_1 . . yes native yes no . . . 51339 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51339 _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 ; SKTFEVNIVLNPNLDQKQLA QAKELAIKALKQYGIGVEKI KLIGNAKTVEAVEKLKQGIL LVYQIEAPADRVNDLARELR ILDAVRRVETTYAAD ; _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 95 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _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 . SER . 51339 1 2 . LYS . 51339 1 3 . THR . 51339 1 4 . PHE . 51339 1 5 . GLU . 51339 1 6 . VAL . 51339 1 7 . ASN . 51339 1 8 . ILE . 51339 1 9 . VAL . 51339 1 10 . LEU . 51339 1 11 . ASN . 51339 1 12 . PRO . 51339 1 13 . ASN . 51339 1 14 . LEU . 51339 1 15 . ASP . 51339 1 16 . GLN . 51339 1 17 . LYS . 51339 1 18 . GLN . 51339 1 19 . LEU . 51339 1 20 . ALA . 51339 1 21 . GLN . 51339 1 22 . ALA . 51339 1 23 . LYS . 51339 1 24 . GLU . 51339 1 25 . LEU . 51339 1 26 . ALA . 51339 1 27 . ILE . 51339 1 28 . LYS . 51339 1 29 . ALA . 51339 1 30 . LEU . 51339 1 31 . LYS . 51339 1 32 . GLN . 51339 1 33 . TYR . 51339 1 34 . GLY . 51339 1 35 . ILE . 51339 1 36 . GLY . 51339 1 37 . VAL . 51339 1 38 . GLU . 51339 1 39 . LYS . 51339 1 40 . ILE . 51339 1 41 . LYS . 51339 1 42 . LEU . 51339 1 43 . ILE . 51339 1 44 . GLY . 51339 1 45 . ASN . 51339 1 46 . ALA . 51339 1 47 . LYS . 51339 1 48 . THR . 51339 1 49 . VAL . 51339 1 50 . GLU . 51339 1 51 . ALA . 51339 1 52 . VAL . 51339 1 53 . GLU . 51339 1 54 . LYS . 51339 1 55 . LEU . 51339 1 56 . LYS . 51339 1 57 . GLN . 51339 1 58 . GLY . 51339 1 59 . ILE . 51339 1 60 . LEU . 51339 1 61 . LEU . 51339 1 62 . VAL . 51339 1 63 . TYR . 51339 1 64 . GLN . 51339 1 65 . ILE . 51339 1 66 . GLU . 51339 1 67 . ALA . 51339 1 68 . PRO . 51339 1 69 . ALA . 51339 1 70 . ASP . 51339 1 71 . ARG . 51339 1 72 . VAL . 51339 1 73 . ASN . 51339 1 74 . ASP . 51339 1 75 . LEU . 51339 1 76 . ALA . 51339 1 77 . ARG . 51339 1 78 . GLU . 51339 1 79 . LEU . 51339 1 80 . ARG . 51339 1 81 . ILE . 51339 1 82 . LEU . 51339 1 83 . ASP . 51339 1 84 . ALA . 51339 1 85 . VAL . 51339 1 86 . ARG . 51339 1 87 . ARG . 51339 1 88 . VAL . 51339 1 89 . GLU . 51339 1 90 . THR . 51339 1 91 . THR . 51339 1 92 . TYR . 51339 1 93 . ALA . 51339 1 94 . ALA . 51339 1 95 . ASP . 51339 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 . SER 1 1 51339 1 . LYS 2 2 51339 1 . THR 3 3 51339 1 . PHE 4 4 51339 1 . GLU 5 5 51339 1 . VAL 6 6 51339 1 . ASN 7 7 51339 1 . ILE 8 8 51339 1 . VAL 9 9 51339 1 . LEU 10 10 51339 1 . ASN 11 11 51339 1 . PRO 12 12 51339 1 . ASN 13 13 51339 1 . LEU 14 14 51339 1 . ASP 15 15 51339 1 . GLN 16 16 51339 1 . LYS 17 17 51339 1 . GLN 18 18 51339 1 . LEU 19 19 51339 1 . ALA 20 20 51339 1 . GLN 21 21 51339 1 . ALA 22 22 51339 1 . LYS 23 23 51339 1 . GLU 24 24 51339 1 . LEU 25 25 51339 1 . ALA 26 26 51339 1 . ILE 27 27 51339 1 . LYS 28 28 51339 1 . ALA 29 29 51339 1 . LEU 30 30 51339 1 . LYS 31 31 51339 1 . GLN 32 32 51339 1 . TYR 33 33 51339 1 . GLY 34 34 51339 1 . ILE 35 35 51339 1 . GLY 36 36 51339 1 . VAL 37 37 51339 1 . GLU 38 38 51339 1 . LYS 39 39 51339 1 . ILE 40 40 51339 1 . LYS 41 41 51339 1 . LEU 42 42 51339 1 . ILE 43 43 51339 1 . GLY 44 44 51339 1 . ASN 45 45 51339 1 . ALA 46 46 51339 1 . LYS 47 47 51339 1 . THR 48 48 51339 1 . VAL 49 49 51339 1 . GLU 50 50 51339 1 . ALA 51 51 51339 1 . VAL 52 52 51339 1 . GLU 53 53 51339 1 . LYS 54 54 51339 1 . LEU 55 55 51339 1 . LYS 56 56 51339 1 . GLN 57 57 51339 1 . GLY 58 58 51339 1 . ILE 59 59 51339 1 . LEU 60 60 51339 1 . LEU 61 61 51339 1 . VAL 62 62 51339 1 . TYR 63 63 51339 1 . GLN 64 64 51339 1 . ILE 65 65 51339 1 . GLU 66 66 51339 1 . ALA 67 67 51339 1 . PRO 68 68 51339 1 . ALA 69 69 51339 1 . ASP 70 70 51339 1 . ARG 71 71 51339 1 . VAL 72 72 51339 1 . ASN 73 73 51339 1 . ASP 74 74 51339 1 . LEU 75 75 51339 1 . ALA 76 76 51339 1 . ARG 77 77 51339 1 . GLU 78 78 51339 1 . LEU 79 79 51339 1 . ARG 80 80 51339 1 . ILE 81 81 51339 1 . LEU 82 82 51339 1 . ASP 83 83 51339 1 . ALA 84 84 51339 1 . VAL 85 85 51339 1 . ARG 86 86 51339 1 . ARG 87 87 51339 1 . VAL 88 88 51339 1 . GLU 89 89 51339 1 . THR 90 90 51339 1 . THR 91 91 51339 1 . TYR 92 92 51339 1 . ALA 93 93 51339 1 . ALA 94 94 51339 1 . ASP 95 95 51339 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 51339 _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 . . . . . . . . . . . . . 51339 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 51339 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli Bl21[DE3] . . plasmid . . pH0720 . . . 51339 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51339 _Sample.ID 1 _Sample.Name 'Sa1_V90T_30C [U-15N; U-13C], potassium phosphate 100 mM' _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 'Sa1 V90T' '[U-13C; U-15N]' . . 1 $entity_1 . . 250 200 300 uM . . . . 51339 1 2 'potassium phosphate' 'natural abundance' . . . . . . 100 . . mM . . . . 51339 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 51339 _Sample.ID 2 _Sample.Name 'Sa1_V90T_30C [U-15N], potassium phosphate 100 mM' _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 'Sa1 V90T' '[U-13C; U-15N]' . . 1 $entity_1 . . 250 200 300 uM . . . . 51339 2 2 'potassium phosphate' 'natural abundance' . . . . . . 100 . . mM . . . . 51339 2 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 51339 _Sample_condition_list.ID 1 _Sample_condition_list.Name sample_condition_1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.1 . M 51339 1 pH 7.0 . pH 51339 1 pressure 1 . atm 51339 1 temperature 303 . K 51339 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51339 _Software.ID 1 _Software.Type . _Software.Name CS-Rosetta _Software.Version 3.2 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure solution' . 51339 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 51339 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker AVANCE III 600' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 51339 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name 'Bruker AVANCE III 900 MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 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 51339 _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 '3D HNCACB' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51339 1 2 '3D CBCA(CO)NH' no yes . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51339 1 3 '3D HNCA' no yes . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51339 1 4 '3D 1H-15N NOESY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51339 1 5 '3D HNCO' no yes . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51339 1 6 '3D HNHA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51339 1 7 '2D 1H-15N HSQC' no no . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51339 1 8 '3D HN(CA)CO' no yes . . . . . . . . . . . 1 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51339 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 51339 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name Chem_shift_reference_DSS _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 . . . . . 51339 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 51339 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 51339 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 51339 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name Sal_V90T_30C _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '3D HNCACB' . . . 51339 1 2 '3D CBCA(CO)NH' . . . 51339 1 3 '3D HNCA' . . . 51339 1 4 '3D 1H-15N NOESY' . . . 51339 1 5 '3D HNCO' . . . 51339 1 6 '3D HNHA' . . . 51339 1 7 '2D 1H-15N HSQC' . . . 51339 1 8 '3D HN(CA)CO' . . . 51339 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 . . 51339 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 LYS C C 13 175.001 0 . 1 . . . . . 2 LYS CO . 51339 1 2 . 1 . 1 2 2 LYS CA C 13 56.226 0 . 1 . . . . . 2 LYS CA . 51339 1 3 . 1 . 1 2 2 LYS CB C 13 33.982 0 . 1 . . . . . 2 LYS CB . 51339 1 4 . 1 . 1 3 3 THR H H 1 7.995 0.006 . 1 . . . . . 3 THR HN . 51339 1 5 . 1 . 1 3 3 THR HA H 1 4.973 0 . 1 . . . . . 3 THR HA . 51339 1 6 . 1 . 1 3 3 THR C C 13 173.78 0 . 1 . . . . . 3 THR CO . 51339 1 7 . 1 . 1 3 3 THR CA C 13 61.678 0.028 . 1 . . . . . 3 THR CA . 51339 1 8 . 1 . 1 3 3 THR CB C 13 70.178 0.019 . 1 . . . . . 3 THR CB . 51339 1 9 . 1 . 1 3 3 THR N N 15 114.499 0.004 . 1 . . . . . 3 THR N . 51339 1 10 . 1 . 1 4 4 PHE H H 1 9.046 0.01 . 1 . . . . . 4 PHE HN . 51339 1 11 . 1 . 1 4 4 PHE HA H 1 5.007 0 . 1 . . . . . 4 PHE HA . 51339 1 12 . 1 . 1 4 4 PHE C C 13 174.32 0 . 1 . . . . . 4 PHE CO . 51339 1 13 . 1 . 1 4 4 PHE CA C 13 57.323 0.054 . 1 . . . . . 4 PHE CA . 51339 1 14 . 1 . 1 4 4 PHE CB C 13 42.388 0.133 . 1 . . . . . 4 PHE CB . 51339 1 15 . 1 . 1 4 4 PHE N N 15 122.86 0.043 . 1 . . . . . 4 PHE N . 51339 1 16 . 1 . 1 5 5 GLU H H 1 9.049 0.004 . 1 . . . . . 5 GLU HN . 51339 1 17 . 1 . 1 5 5 GLU C C 13 175.189 0 . 1 . . . . . 5 GLU CO . 51339 1 18 . 1 . 1 5 5 GLU CA C 13 55.377 0.028 . 1 . . . . . 5 GLU CA . 51339 1 19 . 1 . 1 5 5 GLU CB C 13 31.626 0 . 1 . . . . . 5 GLU CB . 51339 1 20 . 1 . 1 5 5 GLU N N 15 121.157 0 . 1 . . . . . 5 GLU N . 51339 1 21 . 1 . 1 6 6 VAL H H 1 9.388 0.004 . 1 . . . . . 6 VAL HN . 51339 1 22 . 1 . 1 6 6 VAL HA H 1 4.561 0 . 1 . . . . . 6 VAL HA . 51339 1 23 . 1 . 1 6 6 VAL C C 13 173.499 0 . 1 . . . . . 6 VAL CO . 51339 1 24 . 1 . 1 6 6 VAL CA C 13 61.321 0 . 1 . . . . . 6 VAL CA . 51339 1 25 . 1 . 1 6 6 VAL CB C 13 33.598 0 . 1 . . . . . 6 VAL CB . 51339 1 26 . 1 . 1 6 6 VAL N N 15 125.077 0.048 . 1 . . . . . 6 VAL N . 51339 1 27 . 1 . 1 7 7 ASN H H 1 9.032 0.007 . 1 . . . . . 7 ASN HN . 51339 1 28 . 1 . 1 7 7 ASN HA H 1 5.253 0 . 1 . . . . . 7 ASN HA . 51339 1 29 . 1 . 1 7 7 ASN C C 13 173.874 0 . 1 . . . . . 7 ASN CO . 51339 1 30 . 1 . 1 7 7 ASN CA C 13 52.328 0.226 . 1 . . . . . 7 ASN CA . 51339 1 31 . 1 . 1 7 7 ASN CB C 13 40.831 0 . 1 . . . . . 7 ASN CB . 51339 1 32 . 1 . 1 7 7 ASN N N 15 125.596 0.015 . 1 . . . . . 7 ASN N . 51339 1 33 . 1 . 1 8 8 ILE H H 1 9.525 0.004 . 1 . . . . . 8 ILE HN . 51339 1 34 . 1 . 1 8 8 ILE HA H 1 4.532 0 . 1 . . . . . 8 ILE HA . 51339 1 35 . 1 . 1 8 8 ILE C C 13 173.687 0 . 1 . . . . . 8 ILE CO . 51339 1 36 . 1 . 1 8 8 ILE CA C 13 61.103 0.11 . 1 . . . . . 8 ILE CA . 51339 1 37 . 1 . 1 8 8 ILE CB C 13 40.361 0 . 1 . . . . . 8 ILE CB . 51339 1 38 . 1 . 1 8 8 ILE N N 15 125.128 0.015 . 1 . . . . . 8 ILE N . 51339 1 39 . 1 . 1 9 9 VAL H H 1 8.86 0.004 . 1 . . . . . 9 VAL HN . 51339 1 40 . 1 . 1 9 9 VAL HA H 1 4.675 0 . 1 . . . . . 9 VAL HA . 51339 1 41 . 1 . 1 9 9 VAL C C 13 176.186 0 . 1 . . . . . 9 VAL CO . 51339 1 42 . 1 . 1 9 9 VAL CA C 13 61.321 0 . 1 . . . . . 9 VAL CA . 51339 1 43 . 1 . 1 9 9 VAL CB C 13 32.174 0 . 1 . . . . . 9 VAL CB . 51339 1 44 . 1 . 1 9 9 VAL N N 15 126.959 0.04 . 1 . . . . . 9 VAL N . 51339 1 45 . 1 . 1 10 10 LEU H H 1 9.355 0.005 . 1 . . . . . 10 LEU HN . 51339 1 46 . 1 . 1 10 10 LEU C C 13 176.292 0 . 1 . . . . . 10 LEU CO . 51339 1 47 . 1 . 1 10 10 LEU CA C 13 53.651 0 . 1 . . . . . 10 LEU CA . 51339 1 48 . 1 . 1 10 10 LEU CB C 13 43.022 0 . 1 . . . . . 10 LEU CB . 51339 1 49 . 1 . 1 10 10 LEU N N 15 127.91 0.027 . 1 . . . . . 10 LEU N . 51339 1 50 . 1 . 1 11 11 ASN H H 1 8.309 0.007 . 1 . . . . . 11 ASN HN . 51339 1 51 . 1 . 1 11 11 ASN CA C 13 53.441 0 . 1 . . . . . 11 ASN CA . 51339 1 52 . 1 . 1 11 11 ASN CB C 13 38.905 0 . 1 . . . . . 11 ASN CB . 51339 1 53 . 1 . 1 11 11 ASN N N 15 118.574 0.01 . 1 . . . . . 11 ASN N . 51339 1 54 . 1 . 1 12 12 PRO C C 13 176.714 0 . 1 . . . . . 12 PRO CO . 51339 1 55 . 1 . 1 12 12 PRO CA C 13 63.513 0 . 1 . . . . . 12 PRO CA . 51339 1 56 . 1 . 1 12 12 PRO CB C 13 31.845 0 . 1 . . . . . 12 PRO CB . 51339 1 57 . 1 . 1 13 13 ASN H H 1 8.377 0.007 . 1 . . . . . 13 ASN HN . 51339 1 58 . 1 . 1 13 13 ASN HA H 1 4.593 0 . 1 . . . . . 13 ASN HA . 51339 1 59 . 1 . 1 13 13 ASN C C 13 174.766 0 . 1 . . . . . 13 ASN CO . 51339 1 60 . 1 . 1 13 13 ASN CA C 13 53.601 0.16 . 1 . . . . . 13 ASN CA . 51339 1 61 . 1 . 1 13 13 ASN CB C 13 37.977 0.105 . 1 . . . . . 13 ASN CB . 51339 1 62 . 1 . 1 13 13 ASN N N 15 115.677 0.012 . 1 . . . . . 13 ASN N . 51339 1 63 . 1 . 1 14 14 LEU H H 1 7.099 0.004 . 1 . . . . . 14 LEU HN . 51339 1 64 . 1 . 1 14 14 LEU C C 13 176.808 0 . 1 . . . . . 14 LEU CO . 51339 1 65 . 1 . 1 14 14 LEU CA C 13 54.716 0.136 . 1 . . . . . 14 LEU CA . 51339 1 66 . 1 . 1 14 14 LEU CB C 13 42.685 0.117 . 1 . . . . . 14 LEU CB . 51339 1 67 . 1 . 1 14 14 LEU N N 15 119.255 0.012 . 1 . . . . . 14 LEU N . 51339 1 68 . 1 . 1 15 15 ASP H H 1 8.517 0 . 1 . . . . . 15 ASP HN . 51339 1 69 . 1 . 1 15 15 ASP HA H 1 4.672 0 . 1 . . . . . 15 ASP HA . 51339 1 70 . 1 . 1 15 15 ASP C C 13 176.174 0 . 1 . . . . . 15 ASP CO . 51339 1 71 . 1 . 1 15 15 ASP CA C 13 52.517 0.027 . 1 . . . . . 15 ASP CA . 51339 1 72 . 1 . 1 15 15 ASP CB C 13 41.014 0.074 . 1 . . . . . 15 ASP CB . 51339 1 73 . 1 . 1 15 15 ASP N N 15 121.814 0.019 . 1 . . . . . 15 ASP N . 51339 1 74 . 1 . 1 16 16 GLN H H 1 8.443 0.005 . 1 . . . . . 16 GLN HN . 51339 1 75 . 1 . 1 16 16 GLN C C 13 179.061 0 . 1 . . . . . 16 GLN CO . 51339 1 76 . 1 . 1 16 16 GLN CA C 13 59.802 0.082 . 1 . . . . . 16 GLN CA . 51339 1 77 . 1 . 1 16 16 GLN CB C 13 28.338 0 . 1 . . . . . 16 GLN CB . 51339 1 78 . 1 . 1 16 16 GLN N N 15 116.308 0.032 . 1 . . . . . 16 GLN N . 51339 1 79 . 1 . 1 17 17 LYS H H 1 8.157 0.005 . 1 . . . . . 17 LYS HN . 51339 1 80 . 1 . 1 17 17 LYS HA H 1 4.126 0 . 1 . . . . . 17 LYS HA . 51339 1 81 . 1 . 1 17 17 LYS C C 13 179.624 0 . 1 . . . . . 17 LYS CO . 51339 1 82 . 1 . 1 17 17 LYS CA C 13 59.675 0.157 . 1 . . . . . 17 LYS CA . 51339 1 83 . 1 . 1 17 17 LYS CB C 13 31.861 0.093 . 1 . . . . . 17 LYS CB . 51339 1 84 . 1 . 1 17 17 LYS N N 15 121.286 0.015 . 1 . . . . . 17 LYS N . 51339 1 85 . 1 . 1 18 18 GLN H H 1 8.79 0.006 . 1 . . . . . 18 GLN HN . 51339 1 86 . 1 . 1 18 18 GLN HA H 1 4.128 0 . 1 . . . . . 18 GLN HA . 51339 1 87 . 1 . 1 18 18 GLN C C 13 180.141 0 . 1 . . . . . 18 GLN CO . 51339 1 88 . 1 . 1 18 18 GLN CA C 13 58.779 0.086 . 1 . . . . . 18 GLN CA . 51339 1 89 . 1 . 1 18 18 GLN CB C 13 29.849 0.086 . 1 . . . . . 18 GLN CB . 51339 1 90 . 1 . 1 18 18 GLN N N 15 120.76 0.015 . 1 . . . . . 18 GLN N . 51339 1 91 . 1 . 1 19 19 LEU H H 1 8.798 0.007 . 1 . . . . . 19 LEU HN . 51339 1 92 . 1 . 1 19 19 LEU HA H 1 5.72 0 . 1 . . . . . 19 LEU HA . 51339 1 93 . 1 . 1 19 19 LEU C C 13 178.099 0 . 1 . . . . . 19 LEU CO . 51339 1 94 . 1 . 1 19 19 LEU CA C 13 58.357 0.111 . 1 . . . . . 19 LEU CA . 51339 1 95 . 1 . 1 19 19 LEU CB C 13 41.762 0.384 . 1 . . . . . 19 LEU CB . 51339 1 96 . 1 . 1 19 19 LEU N N 15 122.331 0.015 . 1 . . . . . 19 LEU N . 51339 1 97 . 1 . 1 20 20 ALA H H 1 7.812 0.007 . 1 . . . . . 20 ALA HN . 51339 1 98 . 1 . 1 20 20 ALA HA H 1 4.112 0 . 1 . . . . . 20 ALA HA . 51339 1 99 . 1 . 1 20 20 ALA C C 13 180.939 0 . 1 . . . . . 20 ALA CO . 51339 1 100 . 1 . 1 20 20 ALA CA C 13 55.472 0.118 . 1 . . . . . 20 ALA CA . 51339 1 101 . 1 . 1 20 20 ALA CB C 13 17.639 0.039 . 1 . . . . . 20 ALA CB . 51339 1 102 . 1 . 1 20 20 ALA N N 15 121.379 0.046 . 1 . . . . . 20 ALA N . 51339 1 103 . 1 . 1 21 21 GLN H H 1 7.991 0.006 . 1 . . . . . 21 GLN HN . 51339 1 104 . 1 . 1 21 21 GLN HA H 1 4.135 0 . 1 . . . . . 21 GLN HA . 51339 1 105 . 1 . 1 21 21 GLN C C 13 177.888 0 . 1 . . . . . 21 GLN CO . 51339 1 106 . 1 . 1 21 21 GLN CA C 13 58.662 0.227 . 1 . . . . . 21 GLN CA . 51339 1 107 . 1 . 1 21 21 GLN CB C 13 28.503 0.165 . 1 . . . . . 21 GLN CB . 51339 1 108 . 1 . 1 21 21 GLN N N 15 117.921 0.009 . 1 . . . . . 21 GLN N . 51339 1 109 . 1 . 1 22 22 ALA H H 1 8.162 0.006 . 1 . . . . . 22 ALA HN . 51339 1 110 . 1 . 1 22 22 ALA HA H 1 4.159 0 . 1 . . . . . 22 ALA HA . 51339 1 111 . 1 . 1 22 22 ALA C C 13 179.296 0 . 1 . . . . . 22 ALA CO . 51339 1 112 . 1 . 1 22 22 ALA CA C 13 55.436 0.141 . 1 . . . . . 22 ALA CA . 51339 1 113 . 1 . 1 22 22 ALA CB C 13 18.241 0.094 . 1 . . . . . 22 ALA CB . 51339 1 114 . 1 . 1 22 22 ALA N N 15 122.688 0.053 . 1 . . . . . 22 ALA N . 51339 1 115 . 1 . 1 23 23 LYS H H 1 7.99 0.008 . 1 . . . . . 23 LYS HN . 51339 1 116 . 1 . 1 23 23 LYS C C 13 178.369 0 . 1 . . . . . 23 LYS CO . 51339 1 117 . 1 . 1 23 23 LYS CA C 13 60.34 0.333 . 1 . . . . . 23 LYS CA . 51339 1 118 . 1 . 1 23 23 LYS CB C 13 32.436 0.152 . 1 . . . . . 23 LYS CB . 51339 1 119 . 1 . 1 23 23 LYS N N 15 116.491 0.016 . 1 . . . . . 23 LYS N . 51339 1 120 . 1 . 1 24 24 GLU H H 1 7.688 0.005 . 1 . . . . . 24 GLU HN . 51339 1 121 . 1 . 1 24 24 GLU HA H 1 4.027 0 . 1 . . . . . 24 GLU HA . 51339 1 122 . 1 . 1 24 24 GLU C C 13 179.671 0 . 1 . . . . . 24 GLU CO . 51339 1 123 . 1 . 1 24 24 GLU CA C 13 59.469 0.174 . 1 . . . . . 24 GLU CA . 51339 1 124 . 1 . 1 24 24 GLU CB C 13 29.3 0.024 . 1 . . . . . 24 GLU CB . 51339 1 125 . 1 . 1 24 24 GLU N N 15 117.861 0.014 . 1 . . . . . 24 GLU N . 51339 1 126 . 1 . 1 25 25 LEU H H 1 8.248 0.005 . 1 . . . . . 25 LEU HN . 51339 1 127 . 1 . 1 25 25 LEU C C 13 179.718 0 . 1 . . . . . 25 LEU CO . 51339 1 128 . 1 . 1 25 25 LEU CA C 13 58.011 0.133 . 1 . . . . . 25 LEU CA . 51339 1 129 . 1 . 1 25 25 LEU CB C 13 41.715 0.008 . 1 . . . . . 25 LEU CB . 51339 1 130 . 1 . 1 25 25 LEU N N 15 120.007 0.035 . 1 . . . . . 25 LEU N . 51339 1 131 . 1 . 1 26 26 ALA H H 1 8.33 0.004 . 1 . . . . . 26 ALA HN . 51339 1 132 . 1 . 1 26 26 ALA C C 13 179.671 0 . 1 . . . . . 26 ALA CO . 51339 1 133 . 1 . 1 26 26 ALA CA C 13 55.438 0.049 . 1 . . . . . 26 ALA CA . 51339 1 134 . 1 . 1 26 26 ALA CB C 13 16.578 0.145 . 1 . . . . . 26 ALA CB . 51339 1 135 . 1 . 1 26 26 ALA N N 15 123.201 0.018 . 1 . . . . . 26 ALA N . 51339 1 136 . 1 . 1 27 27 ILE H H 1 7.893 0.025 . 1 . . . . . 27 ILE HN . 51339 1 137 . 1 . 1 27 27 ILE C C 13 178.24 0 . 1 . . . . . 27 ILE CO . 51339 1 138 . 1 . 1 27 27 ILE CA C 13 62.265 2.56 . 1 . . . . . 27 ILE CA . 51339 1 139 . 1 . 1 27 27 ILE CB C 13 37.105 0 . 1 . . . . . 27 ILE CB . 51339 1 140 . 1 . 1 27 27 ILE N N 15 117.095 0.316 . 1 . . . . . 27 ILE N . 51339 1 141 . 1 . 1 28 28 LYS H H 1 7.969 0.005 . 1 . . . . . 28 LYS HN . 51339 1 142 . 1 . 1 28 28 LYS C C 13 178.967 0 . 1 . . . . . 28 LYS CO . 51339 1 143 . 1 . 1 28 28 LYS CA C 13 60.173 0.129 . 1 . . . . . 28 LYS CA . 51339 1 144 . 1 . 1 28 28 LYS CB C 13 32.299 0.125 . 1 . . . . . 28 LYS CB . 51339 1 145 . 1 . 1 28 28 LYS N N 15 120.465 0.027 . 1 . . . . . 28 LYS N . 51339 1 146 . 1 . 1 29 29 ALA H H 1 7.84 0.005 . 1 . . . . . 29 ALA HN . 51339 1 147 . 1 . 1 29 29 ALA C C 13 178.662 0 . 1 . . . . . 29 ALA CO . 51339 1 148 . 1 . 1 29 29 ALA CA C 13 55.264 0.079 . 1 . . . . . 29 ALA CA . 51339 1 149 . 1 . 1 29 29 ALA CB C 13 17.294 0.086 . 1 . . . . . 29 ALA CB . 51339 1 150 . 1 . 1 29 29 ALA N N 15 121.916 0.012 . 1 . . . . . 29 ALA N . 51339 1 151 . 1 . 1 30 30 LEU H H 1 7.921 0.02 . 1 . . . . . 30 LEU HN . 51339 1 152 . 1 . 1 30 30 LEU HA H 1 3.965 0 . 1 . . . . . 30 LEU HA . 51339 1 153 . 1 . 1 30 30 LEU C C 13 179.167 0 . 1 . . . . . 30 LEU CO . 51339 1 154 . 1 . 1 30 30 LEU CA C 13 58.581 0.109 . 1 . . . . . 30 LEU CA . 51339 1 155 . 1 . 1 30 30 LEU CB C 13 41.597 0 . 1 . . . . . 30 LEU CB . 51339 1 156 . 1 . 1 30 30 LEU N N 15 117.455 0.238 . 1 . . . . . 30 LEU N . 51339 1 157 . 1 . 1 31 31 LYS H H 1 8.132 0.01 . 1 . . . . . 31 LYS HN . 51339 1 158 . 1 . 1 31 31 LYS C C 13 180 0 . 1 . . . . . 31 LYS CO . 51339 1 159 . 1 . 1 31 31 LYS CA C 13 59.192 0.267 . 1 . . . . . 31 LYS CA . 51339 1 160 . 1 . 1 31 31 LYS CB C 13 32.201 0 . 1 . . . . . 31 LYS CB . 51339 1 161 . 1 . 1 31 31 LYS N N 15 118.079 0.036 . 1 . . . . . 31 LYS N . 51339 1 162 . 1 . 1 32 32 GLN H H 1 7.914 0.004 . 1 . . . . . 32 GLN HN . 51339 1 163 . 1 . 1 32 32 GLN C C 13 176.961 0 . 1 . . . . . 32 GLN CO . 51339 1 164 . 1 . 1 32 32 GLN CA C 13 57.939 0.095 . 1 . . . . . 32 GLN CA . 51339 1 165 . 1 . 1 32 32 GLN CB C 13 28.448 0 . 1 . . . . . 32 GLN CB . 51339 1 166 . 1 . 1 32 32 GLN N N 15 119.245 0.034 . 1 . . . . . 32 GLN N . 51339 1 167 . 1 . 1 33 33 TYR H H 1 7.664 0.005 . 1 . . . . . 33 TYR HN . 51339 1 168 . 1 . 1 33 33 TYR C C 13 175.564 0 . 1 . . . . . 33 TYR CO . 51339 1 169 . 1 . 1 33 33 TYR CA C 13 59.02 0 . 1 . . . . . 33 TYR CA . 51339 1 170 . 1 . 1 33 33 TYR CB C 13 38.529 0 . 1 . . . . . 33 TYR CB . 51339 1 171 . 1 . 1 33 33 TYR N N 15 117.039 0.019 . 1 . . . . . 33 TYR N . 51339 1 172 . 1 . 1 34 34 GLY H H 1 7.868 0.004 . 1 . . . . . 34 GLY HN . 51339 1 173 . 1 . 1 34 34 GLY C C 13 173.804 0 . 1 . . . . . 34 GLY CO . 51339 1 174 . 1 . 1 34 34 GLY CA C 13 45.746 0.204 . 1 . . . . . 34 GLY CA . 51339 1 175 . 1 . 1 34 34 GLY N N 15 106.596 0.009 . 1 . . . . . 34 GLY N . 51339 1 176 . 1 . 1 35 35 ILE H H 1 7.812 0.006 . 1 . . . . . 35 ILE HN . 51339 1 177 . 1 . 1 35 35 ILE C C 13 175.236 0 . 1 . . . . . 35 ILE CO . 51339 1 178 . 1 . 1 35 35 ILE CA C 13 60.434 0.148 . 1 . . . . . 35 ILE CA . 51339 1 179 . 1 . 1 35 35 ILE CB C 13 37.324 0 . 1 . . . . . 35 ILE CB . 51339 1 180 . 1 . 1 35 35 ILE N N 15 121.376 0.071 . 1 . . . . . 35 ILE N . 51339 1 181 . 1 . 1 36 36 GLY H H 1 8.328 0.004 . 1 . . . . . 36 GLY HN . 51339 1 182 . 1 . 1 36 36 GLY CA C 13 45.222 0 . 1 . . . . . 36 GLY CA . 51339 1 183 . 1 . 1 36 36 GLY N N 15 112.733 0.013 . 1 . . . . . 36 GLY N . 51339 1 184 . 1 . 1 38 38 GLU C C 13 177.629 0 . 1 . . . . . 38 GLU CO . 51339 1 185 . 1 . 1 38 38 GLU CA C 13 58.034 0 . 1 . . . . . 38 GLU CA . 51339 1 186 . 1 . 1 38 38 GLU CB C 13 29.653 0 . 1 . . . . . 38 GLU CB . 51339 1 187 . 1 . 1 39 39 LYS H H 1 8.069 0.006 . 1 . . . . . 39 LYS HN . 51339 1 188 . 1 . 1 39 39 LYS HA H 1 4.03 0 . 1 . . . . . 39 LYS HA . 51339 1 189 . 1 . 1 39 39 LYS C C 13 177.946 0 . 1 . . . . . 39 LYS CO . 51339 1 190 . 1 . 1 39 39 LYS CA C 13 56.789 1.385 . 1 . . . . . 39 LYS CA . 51339 1 191 . 1 . 1 39 39 LYS CB C 13 32.365 0 . 1 . . . . . 39 LYS CB . 51339 1 192 . 1 . 1 39 39 LYS N N 15 120.656 0.009 . 1 . . . . . 39 LYS N . 51339 1 193 . 1 . 1 40 40 ILE H H 1 7.528 0.007 . 1 . . . . . 40 ILE HN . 51339 1 194 . 1 . 1 40 40 ILE C C 13 175.071 0 . 1 . . . . . 40 ILE CO . 51339 1 195 . 1 . 1 40 40 ILE CA C 13 60.948 0.065 . 1 . . . . . 40 ILE CA . 51339 1 196 . 1 . 1 40 40 ILE CB C 13 39.789 0 . 1 . . . . . 40 ILE CB . 51339 1 197 . 1 . 1 40 40 ILE N N 15 119.894 0.025 . 1 . . . . . 40 ILE N . 51339 1 198 . 1 . 1 41 41 LYS H H 1 8.708 0.004 . 1 . . . . . 41 LYS HN . 51339 1 199 . 1 . 1 41 41 LYS C C 13 175.024 0 . 1 . . . . . 41 LYS CO . 51339 1 200 . 1 . 1 41 41 LYS CA C 13 55.288 0.103 . 1 . . . . . 41 LYS CA . 51339 1 201 . 1 . 1 41 41 LYS CB C 13 35.109 0.086 . 1 . . . . . 41 LYS CB . 51339 1 202 . 1 . 1 41 41 LYS N N 15 126.067 0.035 . 1 . . . . . 41 LYS N . 51339 1 203 . 1 . 1 42 42 LEU H H 1 8.561 0.003 . 1 . . . . . 42 LEU HN . 51339 1 204 . 1 . 1 42 42 LEU C C 13 176.644 0 . 1 . . . . . 42 LEU CO . 51339 1 205 . 1 . 1 42 42 LEU CA C 13 55.122 0.047 . 1 . . . . . 42 LEU CA . 51339 1 206 . 1 . 1 42 42 LEU CB C 13 41.926 0 . 1 . . . . . 42 LEU CB . 51339 1 207 . 1 . 1 42 42 LEU N N 15 126.877 0.015 . 1 . . . . . 42 LEU N . 51339 1 208 . 1 . 1 43 43 ILE H H 1 8.495 0.01 . 1 . . . . . 43 ILE HN . 51339 1 209 . 1 . 1 43 43 ILE C C 13 176.057 0 . 1 . . . . . 43 ILE CO . 51339 1 210 . 1 . 1 43 43 ILE CA C 13 60.139 0.087 . 1 . . . . . 43 ILE CA . 51339 1 211 . 1 . 1 43 43 ILE CB C 13 37.434 0 . 1 . . . . . 43 ILE CB . 51339 1 212 . 1 . 1 43 43 ILE N N 15 125.937 0.009 . 1 . . . . . 43 ILE N . 51339 1 213 . 1 . 1 44 44 GLY H H 1 8.325 0.005 . 1 . . . . . 44 GLY HN . 51339 1 214 . 1 . 1 44 44 GLY CA C 13 45.269 0 . 1 . . . . . 44 GLY CA . 51339 1 215 . 1 . 1 44 44 GLY N N 15 112.732 0.016 . 1 . . . . . 44 GLY N . 51339 1 216 . 1 . 1 45 45 ASN C C 13 174.696 0 . 1 . . . . . 45 ASN CO . 51339 1 217 . 1 . 1 45 45 ASN CA C 13 52.774 0 . 1 . . . . . 45 ASN CA . 51339 1 218 . 1 . 1 45 45 ASN CB C 13 39.187 0 . 1 . . . . . 45 ASN CB . 51339 1 219 . 1 . 1 46 46 ALA H H 1 8.265 0.004 . 1 . . . . . 46 ALA HN . 51339 1 220 . 1 . 1 46 46 ALA C C 13 177.512 0 . 1 . . . . . 46 ALA CO . 51339 1 221 . 1 . 1 46 46 ALA CA C 13 52.75 0.024 . 1 . . . . . 46 ALA CA . 51339 1 222 . 1 . 1 46 46 ALA CB C 13 19.243 0 . 1 . . . . . 46 ALA CB . 51339 1 223 . 1 . 1 46 46 ALA N N 15 123.872 0 . 1 . . . . . 46 ALA N . 51339 1 224 . 1 . 1 47 47 LYS H H 1 8.317 0.004 . 1 . . . . . 47 LYS HN . 51339 1 225 . 1 . 1 47 47 LYS CA C 13 56.418 0.052 . 1 . . . . . 47 LYS CA . 51339 1 226 . 1 . 1 47 47 LYS CB C 13 33.551 0 . 1 . . . . . 47 LYS CB . 51339 1 227 . 1 . 1 47 47 LYS N N 15 119.754 0.012 . 1 . . . . . 47 LYS N . 51339 1 228 . 1 . 1 48 48 THR C C 13 174.672 0 . 1 . . . . . 48 THR CO . 51339 1 229 . 1 . 1 48 48 THR CA C 13 61.979 0 . 1 . . . . . 48 THR CA . 51339 1 230 . 1 . 1 48 48 THR CB C 13 70.307 0 . 1 . . . . . 48 THR CB . 51339 1 231 . 1 . 1 49 49 VAL H H 1 8.307 0.007 . 1 . . . . . 49 VAL HN . 51339 1 232 . 1 . 1 49 49 VAL C C 13 176.573 0 . 1 . . . . . 49 VAL CO . 51339 1 233 . 1 . 1 49 49 VAL CA C 13 63.639 0.094 . 1 . . . . . 49 VAL CA . 51339 1 234 . 1 . 1 49 49 VAL CB C 13 32.393 0 . 1 . . . . . 49 VAL CB . 51339 1 235 . 1 . 1 49 49 VAL N N 15 122.031 0.009 . 1 . . . . . 49 VAL N . 51339 1 236 . 1 . 1 50 50 GLU H H 1 8.45 0.007 . 1 . . . . . 50 GLU HN . 51339 1 237 . 1 . 1 50 50 GLU C C 13 176.644 0 . 1 . . . . . 50 GLU CO . 51339 1 238 . 1 . 1 50 50 GLU CA C 13 57.596 0.219 . 1 . . . . . 50 GLU CA . 51339 1 239 . 1 . 1 50 50 GLU CB C 13 29.872 0 . 1 . . . . . 50 GLU CB . 51339 1 240 . 1 . 1 50 50 GLU N N 15 122.704 0.022 . 1 . . . . . 50 GLU N . 51339 1 241 . 1 . 1 51 51 ALA H H 1 8.024 0.005 . 1 . . . . . 51 ALA HN . 51339 1 242 . 1 . 1 51 51 ALA C C 13 178.263 0 . 1 . . . . . 51 ALA CO . 51339 1 243 . 1 . 1 51 51 ALA CA C 13 53.322 0 . 1 . . . . . 51 ALA CA . 51339 1 244 . 1 . 1 51 51 ALA CB C 13 18.586 0 . 1 . . . . . 51 ALA CB . 51339 1 245 . 1 . 1 51 51 ALA N N 15 123.413 0.018 . 1 . . . . . 51 ALA N . 51339 1 246 . 1 . 1 52 52 VAL H H 1 8.01 0.006 . 1 . . . . . 52 VAL HN . 51339 1 247 . 1 . 1 52 52 VAL HA H 1 3.842 0 . 1 . . . . . 52 VAL HA . 51339 1 248 . 1 . 1 52 52 VAL C C 13 177.313 0 . 1 . . . . . 52 VAL CO . 51339 1 249 . 1 . 1 52 52 VAL CA C 13 64.39 0.105 . 1 . . . . . 52 VAL CA . 51339 1 250 . 1 . 1 52 52 VAL CB C 13 32.107 0.317 . 1 . . . . . 52 VAL CB . 51339 1 251 . 1 . 1 52 52 VAL N N 15 118.239 0.025 . 1 . . . . . 52 VAL N . 51339 1 252 . 1 . 1 53 53 GLU H H 1 8.258 0.005 . 1 . . . . . 53 GLU HN . 51339 1 253 . 1 . 1 53 53 GLU CA C 13 57.897 0.065 . 1 . . . . . 53 GLU CA . 51339 1 254 . 1 . 1 53 53 GLU CB C 13 29.559 0 . 1 . . . . . 53 GLU CB . 51339 1 255 . 1 . 1 53 53 GLU N N 15 121.081 0 . 1 . . . . . 53 GLU N . 51339 1 256 . 1 . 1 56 56 LYS C C 13 176.996 0 . 1 . . . . . 56 LYS CO . 51339 1 257 . 1 . 1 56 56 LYS CA C 13 57.815 0 . 1 . . . . . 56 LYS CA . 51339 1 258 . 1 . 1 56 56 LYS CB C 13 32.393 0 . 1 . . . . . 56 LYS CB . 51339 1 259 . 1 . 1 57 57 GLN H H 1 7.894 0.006 . 1 . . . . . 57 GLN HN . 51339 1 260 . 1 . 1 57 57 GLN HA H 1 3.959 0 . 1 . . . . . 57 GLN HA . 51339 1 261 . 1 . 1 57 57 GLN C C 13 175.963 0 . 1 . . . . . 57 GLN CO . 51339 1 262 . 1 . 1 57 57 GLN CA C 13 56.218 0.063 . 1 . . . . . 57 GLN CA . 51339 1 263 . 1 . 1 57 57 GLN CB C 13 29.434 0 . 1 . . . . . 57 GLN CB . 51339 1 264 . 1 . 1 57 57 GLN N N 15 117.502 0.015 . 1 . . . . . 57 GLN N . 51339 1 265 . 1 . 1 58 58 GLY H H 1 7.911 0.011 . 1 . . . . . 58 GLY HN . 51339 1 266 . 1 . 1 58 58 GLY C C 13 174.766 0 . 1 . . . . . 58 GLY CO . 51339 1 267 . 1 . 1 58 58 GLY CA C 13 45.237 0.243 . 1 . . . . . 58 GLY CA . 51339 1 268 . 1 . 1 58 58 GLY N N 15 107.021 0.055 . 1 . . . . . 58 GLY N . 51339 1 269 . 1 . 1 59 59 ILE H H 1 8.217 0.002 . 1 . . . . . 59 ILE HN . 51339 1 270 . 1 . 1 59 59 ILE HA H 1 3.948 0 . 1 . . . . . 59 ILE HA . 51339 1 271 . 1 . 1 59 59 ILE CA C 13 64.346 0 . 1 . . . . . 59 ILE CA . 51339 1 272 . 1 . 1 59 59 ILE N N 15 118.641 0.011 . 1 . . . . . 59 ILE N . 51339 1 273 . 1 . 1 60 60 LEU H H 1 9.241 0 . 1 . . . . . 60 LEU HN . 51339 1 274 . 1 . 1 60 60 LEU C C 13 175.329 0 . 1 . . . . . 60 LEU CO . 51339 1 275 . 1 . 1 60 60 LEU CA C 13 54.308 0 . 1 . . . . . 60 LEU CA . 51339 1 276 . 1 . 1 60 60 LEU CB C 13 44.665 0 . 1 . . . . . 60 LEU CB . 51339 1 277 . 1 . 1 60 60 LEU N N 15 121.706 0 . 1 . . . . . 60 LEU N . 51339 1 278 . 1 . 1 61 61 LEU H H 1 9.227 0.005 . 1 . . . . . 61 LEU HN . 51339 1 279 . 1 . 1 61 61 LEU C C 13 174.484 0 . 1 . . . . . 61 LEU CO . 51339 1 280 . 1 . 1 61 61 LEU CA C 13 53.749 0.012 . 1 . . . . . 61 LEU CA . 51339 1 281 . 1 . 1 61 61 LEU CB C 13 44.994 0 . 1 . . . . . 61 LEU CB . 51339 1 282 . 1 . 1 61 61 LEU N N 15 127.43 0.009 . 1 . . . . . 61 LEU N . 51339 1 283 . 1 . 1 62 62 VAL H H 1 8.21 0.005 . 1 . . . . . 62 VAL HN . 51339 1 284 . 1 . 1 62 62 VAL HA H 1 4.957 0 . 1 . . . . . 62 VAL HA . 51339 1 285 . 1 . 1 62 62 VAL C C 13 174.649 0 . 1 . . . . . 62 VAL CO . 51339 1 286 . 1 . 1 62 62 VAL CA C 13 61.581 0.18 . 1 . . . . . 62 VAL CA . 51339 1 287 . 1 . 1 62 62 VAL CB C 13 33.496 0.008 . 1 . . . . . 62 VAL CB . 51339 1 288 . 1 . 1 62 62 VAL N N 15 122.519 0.026 . 1 . . . . . 62 VAL N . 51339 1 289 . 1 . 1 63 63 TYR H H 1 8.78 0.004 . 1 . . . . . 63 TYR HN . 51339 1 290 . 1 . 1 63 63 TYR HA H 1 5.288 0 . 1 . . . . . 63 TYR HA . 51339 1 291 . 1 . 1 63 63 TYR C C 13 175.282 0 . 1 . . . . . 63 TYR CO . 51339 1 292 . 1 . 1 63 63 TYR CA C 13 56.55 0.127 . 1 . . . . . 63 TYR CA . 51339 1 293 . 1 . 1 63 63 TYR CB C 13 42.701 0.008 . 1 . . . . . 63 TYR CB . 51339 1 294 . 1 . 1 63 63 TYR N N 15 123.906 0.016 . 1 . . . . . 63 TYR N . 51339 1 295 . 1 . 1 64 64 GLN H H 1 9.323 0.006 . 1 . . . . . 64 GLN HN . 51339 1 296 . 1 . 1 64 64 GLN HA H 1 5.294 0 . 1 . . . . . 64 GLN HA . 51339 1 297 . 1 . 1 64 64 GLN C C 13 175.329 0 . 1 . . . . . 64 GLN CO . 51339 1 298 . 1 . 1 64 64 GLN CA C 13 54.735 0.012 . 1 . . . . . 64 GLN CA . 51339 1 299 . 1 . 1 64 64 GLN CB C 13 30.859 0 . 1 . . . . . 64 GLN CB . 51339 1 300 . 1 . 1 64 64 GLN N N 15 121.771 0.016 . 1 . . . . . 64 GLN N . 51339 1 301 . 1 . 1 65 65 ILE H H 1 9.12 0.004 . 1 . . . . . 65 ILE HN . 51339 1 302 . 1 . 1 65 65 ILE CA C 13 59.344 0 . 1 . . . . . 65 ILE CA . 51339 1 303 . 1 . 1 65 65 ILE N N 15 121.956 0.058 . 1 . . . . . 65 ILE N . 51339 1 304 . 1 . 1 66 66 GLU C C 13 174.32 0 . 1 . . . . . 66 GLU CO . 51339 1 305 . 1 . 1 66 66 GLU CA C 13 54.747 0 . 1 . . . . . 66 GLU CA . 51339 1 306 . 1 . 1 66 66 GLU CB C 13 30.42 0 . 1 . . . . . 66 GLU CB . 51339 1 307 . 1 . 1 67 67 ALA H H 1 8.243 0.005 . 1 . . . . . 67 ALA HN . 51339 1 308 . 1 . 1 67 67 ALA CA C 13 50.13 0 . 1 . . . . . 67 ALA CA . 51339 1 309 . 1 . 1 67 67 ALA CB C 13 20.166 0 . 1 . . . . . 67 ALA CB . 51339 1 310 . 1 . 1 67 67 ALA N N 15 126.517 0 . 1 . . . . . 67 ALA N . 51339 1 311 . 1 . 1 68 68 PRO C C 13 177.723 0 . 1 . . . . . 68 PRO CO . 51339 1 312 . 1 . 1 68 68 PRO CB C 13 32.283 0. . 1 . . . . . 68 PRO CB . 51339 1 313 . 1 . 1 69 69 ALA H H 1 8.874 0.005 . 1 . . . . . 69 ALA HN . 51339 1 314 . 1 . 1 69 69 ALA C C 13 178.967 0 . 1 . . . . . 69 ALA CO . 51339 1 315 . 1 . 1 69 69 ALA CA C 13 54.786 0.149 . 1 . . . . . 69 ALA CA . 51339 1 316 . 1 . 1 69 69 ALA CB C 13 18.476 0 . 1 . . . . . 69 ALA CB . 51339 1 317 . 1 . 1 69 69 ALA N N 15 125.21 0.014 . 1 . . . . . 69 ALA N . 51339 1 318 . 1 . 1 70 70 ASP H H 1 8.599 0.012 . 1 . . . . . 70 ASP HN . 51339 1 319 . 1 . 1 70 70 ASP HA H 1 4.334 0.006 . 1 . . . . . 70 ASP HA . 51339 1 320 . 1 . 1 70 70 ASP C C 13 177.747 0 . 1 . . . . . 70 ASP CO . 51339 1 321 . 1 . 1 70 70 ASP CA C 13 56.372 0.206 . 1 . . . . . 70 ASP CA . 51339 1 322 . 1 . 1 70 70 ASP CB C 13 39.621 0.106 . 1 . . . . . 70 ASP CB . 51339 1 323 . 1 . 1 70 70 ASP N N 15 114.35 0.015 . 1 . . . . . 70 ASP N . 51339 1 324 . 1 . 1 71 71 ARG H H 1 7.5 0.005 . 1 . . . . . 71 ARG HN . 51339 1 325 . 1 . 1 71 71 ARG C C 13 177.583 0 . 1 . . . . . 71 ARG CO . 51339 1 326 . 1 . 1 71 71 ARG CA C 13 56.349 0.041 . 1 . . . . . 71 ARG CA . 51339 1 327 . 1 . 1 71 71 ARG CB C 13 30.311 0 . 1 . . . . . 71 ARG CB . 51339 1 328 . 1 . 1 71 71 ARG N N 15 117.675 0.015 . 1 . . . . . 71 ARG N . 51339 1 329 . 1 . 1 72 72 VAL H H 1 7.289 0.003 . 1 . . . . . 72 VAL HN . 51339 1 330 . 1 . 1 72 72 VAL C C 13 176.738 0 . 1 . . . . . 72 VAL CO . 51339 1 331 . 1 . 1 72 72 VAL CA C 13 66.567 0.083 . 1 . . . . . 72 VAL CA . 51339 1 332 . 1 . 1 72 72 VAL CB C 13 30.703 0.157 . 1 . . . . . 72 VAL CB . 51339 1 333 . 1 . 1 72 72 VAL N N 15 118.988 0.009 . 1 . . . . . 72 VAL N . 51339 1 334 . 1 . 1 73 73 ASN H H 1 8.068 0.008 . 1 . . . . . 73 ASN HN . 51339 1 335 . 1 . 1 73 73 ASN HA H 1 4.417 0 . 1 . . . . . 73 ASN HA . 51339 1 336 . 1 . 1 73 73 ASN C C 13 177.559 0 . 1 . . . . . 73 ASN CO . 51339 1 337 . 1 . 1 73 73 ASN CA C 13 56.093 0.071 . 1 . . . . . 73 ASN CA . 51339 1 338 . 1 . 1 73 73 ASN CB C 13 37.614 0.07 . 1 . . . . . 73 ASN CB . 51339 1 339 . 1 . 1 73 73 ASN N N 15 118.188 0 . 1 . . . . . 73 ASN N . 51339 1 340 . 1 . 1 74 74 ASP H H 1 7.667 0.009 . 1 . . . . . 74 ASP HN . 51339 1 341 . 1 . 1 74 74 ASP HA H 1 4.335 0 . 1 . . . . . 74 ASP HA . 51339 1 342 . 1 . 1 74 74 ASP C C 13 177.958 0 . 1 . . . . . 74 ASP CO . 51339 1 343 . 1 . 1 74 74 ASP CA C 13 57.335 0.042 . 1 . . . . . 74 ASP CA . 51339 1 344 . 1 . 1 74 74 ASP CB C 13 40.49 0.012 . 1 . . . . . 74 ASP CB . 51339 1 345 . 1 . 1 74 74 ASP N N 15 121.335 0.044 . 1 . . . . . 74 ASP N . 51339 1 346 . 1 . 1 75 75 LEU H H 1 7.671 0.008 . 1 . . . . . 75 LEU HN . 51339 1 347 . 1 . 1 75 75 LEU HA H 1 3.83 0 . 1 . . . . . 75 LEU HA . 51339 1 348 . 1 . 1 75 75 LEU C C 13 177.982 0 . 1 . . . . . 75 LEU CO . 51339 1 349 . 1 . 1 75 75 LEU CA C 13 57.949 0.024 . 1 . . . . . 75 LEU CA . 51339 1 350 . 1 . 1 75 75 LEU CB C 13 40.713 0.117 . 1 . . . . . 75 LEU CB . 51339 1 351 . 1 . 1 75 75 LEU N N 15 121.335 0.044 . 1 . . . . . 75 LEU N . 51339 1 352 . 1 . 1 76 76 ALA H H 1 8.143 0.003 . 1 . . . . . 76 ALA HN . 51339 1 353 . 1 . 1 76 76 ALA HA H 1 4.03 0 . 1 . . . . . 76 ALA HA . 51339 1 354 . 1 . 1 76 76 ALA C C 13 178.779 0 . 1 . . . . . 76 ALA CO . 51339 1 355 . 1 . 1 76 76 ALA CA C 13 55.788 0.165 . 1 . . . . . 76 ALA CA . 51339 1 356 . 1 . 1 76 76 ALA CB C 13 17.576 0.195 . 1 . . . . . 76 ALA CB . 51339 1 357 . 1 . 1 76 76 ALA N N 15 119.983 0.011 . 1 . . . . . 76 ALA N . 51339 1 358 . 1 . 1 77 77 ARG H H 1 7.48 0.008 . 1 . . . . . 77 ARG HN . 51339 1 359 . 1 . 1 77 77 ARG HA H 1 4.204 0.258 . 1 . . . . . 77 ARG HA . 51339 1 360 . 1 . 1 77 77 ARG C C 13 178.51 0 . 1 . . . . . 77 ARG CO . 51339 1 361 . 1 . 1 77 77 ARG CA C 13 59.983 0.133 . 1 . . . . . 77 ARG CA . 51339 1 362 . 1 . 1 77 77 ARG CB C 13 29.864 0.211 . 1 . . . . . 77 ARG CB . 51339 1 363 . 1 . 1 77 77 ARG N N 15 116.382 0.039 . 1 . . . . . 77 ARG N . 51339 1 364 . 1 . 1 78 78 GLU H H 1 7.637 0.008 . 1 . . . . . 78 GLU HN . 51339 1 365 . 1 . 1 78 78 GLU HA H 1 4.06 0.01 . 1 . . . . . 78 GLU HA . 51339 1 366 . 1 . 1 78 78 GLU C C 13 179.014 0 . 1 . . . . . 78 GLU CO . 51339 1 367 . 1 . 1 78 78 GLU CA C 13 58.943 0.251 . 1 . . . . . 78 GLU CA . 51339 1 368 . 1 . 1 78 78 GLU CB C 13 29.535 0.117 . 1 . . . . . 78 GLU CB . 51339 1 369 . 1 . 1 78 78 GLU N N 15 118.1 0.028 . 1 . . . . . 78 GLU N . 51339 1 370 . 1 . 1 79 79 LEU H H 1 8.034 0.005 . 1 . . . . . 79 LEU HN . 51339 1 371 . 1 . 1 79 79 LEU C C 13 178.075 0 . 1 . . . . . 79 LEU CO . 51339 1 372 . 1 . 1 79 79 LEU CA C 13 56.677 0.042 . 1 . . . . . 79 LEU CA . 51339 1 373 . 1 . 1 79 79 LEU CB C 13 42.995 0.027 . 1 . . . . . 79 LEU CB . 51339 1 374 . 1 . 1 79 79 LEU N N 15 117.529 0.013 . 1 . . . . . 79 LEU N . 51339 1 375 . 1 . 1 80 80 ARG H H 1 7.692 0.008 . 1 . . . . . 80 ARG HN . 51339 1 376 . 1 . 1 80 80 ARG C C 13 177.301 0 . 1 . . . . . 80 ARG CO . 51339 1 377 . 1 . 1 80 80 ARG CA C 13 58.621 0.15 . 1 . . . . . 80 ARG CA . 51339 1 378 . 1 . 1 80 80 ARG CB C 13 30.217 0.094 . 1 . . . . . 80 ARG CB . 51339 1 379 . 1 . 1 80 80 ARG N N 15 114.439 0.012 . 1 . . . . . 80 ARG N . 51339 1 380 . 1 . 1 81 81 ILE H H 1 7.033 0.003 . 1 . . . . . 81 ILE HN . 51339 1 381 . 1 . 1 81 81 ILE HA H 1 4.053 0 . 1 . . . . . 81 ILE HA . 51339 1 382 . 1 . 1 81 81 ILE C C 13 177.043 0 . 1 . . . . . 81 ILE CO . 51339 1 383 . 1 . 1 81 81 ILE CA C 13 61.925 0 . 1 . . . . . 81 ILE CA . 51339 1 384 . 1 . 1 81 81 ILE CB C 13 38.091 0 . 1 . . . . . 81 ILE CB . 51339 1 385 . 1 . 1 81 81 ILE N N 15 112.884 0.009 . 1 . . . . . 81 ILE N . 51339 1 386 . 1 . 1 82 82 LEU H H 1 7.283 0.007 . 1 . . . . . 82 LEU HN . 51339 1 387 . 1 . 1 82 82 LEU HA H 1 4.147 0.003 . 1 . . . . . 82 LEU HA . 51339 1 388 . 1 . 1 82 82 LEU C C 13 178.615 0 . 1 . . . . . 82 LEU CO . 51339 1 389 . 1 . 1 82 82 LEU CA C 13 55.618 0.152 . 1 . . . . . 82 LEU CA . 51339 1 390 . 1 . 1 82 82 LEU CB C 13 40.807 0.023 . 1 . . . . . 82 LEU CB . 51339 1 391 . 1 . 1 82 82 LEU N N 15 122.526 0.019 . 1 . . . . . 82 LEU N . 51339 1 392 . 1 . 1 83 83 ASP H H 1 8.463 0.005 . 1 . . . . . 83 ASP HN . 51339 1 393 . 1 . 1 83 83 ASP C C 13 177.512 0 . 1 . . . . . 83 ASP CO . 51339 1 394 . 1 . 1 83 83 ASP CA C 13 57.024 0.024 . 1 . . . . . 83 ASP CA . 51339 1 395 . 1 . 1 83 83 ASP CB C 13 40.83 0 . 1 . . . . . 83 ASP CB . 51339 1 396 . 1 . 1 83 83 ASP N N 15 123.373 0.009 . 1 . . . . . 83 ASP N . 51339 1 397 . 1 . 1 84 84 ALA H H 1 8.333 0.016 . 1 . . . . . 84 ALA HN . 51339 1 398 . 1 . 1 84 84 ALA C C 13 176.104 0 . 1 . . . . . 84 ALA CO . 51339 1 399 . 1 . 1 84 84 ALA CA C 13 53.409 0.196 . 1 . . . . . 84 ALA CA . 51339 1 400 . 1 . 1 84 84 ALA CB C 13 20.291 0.063 . 1 . . . . . 84 ALA CB . 51339 1 401 . 1 . 1 84 84 ALA N N 15 116.962 0.024 . 1 . . . . . 84 ALA N . 51339 1 402 . 1 . 1 85 85 VAL H H 1 7.322 0.009 . 1 . . . . . 85 VAL HN . 51339 1 403 . 1 . 1 85 85 VAL HA H 1 3.866 0.004 . 1 . . . . . 85 VAL HA . 51339 1 404 . 1 . 1 85 85 VAL C C 13 175.47 0 . 1 . . . . . 85 VAL CO . 51339 1 405 . 1 . 1 85 85 VAL CA C 13 63.233 0 . 1 . . . . . 85 VAL CA . 51339 1 406 . 1 . 1 85 85 VAL CB C 13 32.612 0 . 1 . . . . . 85 VAL CB . 51339 1 407 . 1 . 1 85 85 VAL N N 15 117.543 0.031 . 1 . . . . . 85 VAL N . 51339 1 408 . 1 . 1 86 86 ARG H H 1 9.482 0.004 . 1 . . . . . 86 ARG HN . 51339 1 409 . 1 . 1 86 86 ARG C C 13 176.761 0 . 1 . . . . . 86 ARG CO . 51339 1 410 . 1 . 1 86 86 ARG CA C 13 57.157 0 . 1 . . . . . 86 ARG CA . 51339 1 411 . 1 . 1 86 86 ARG CB C 13 31.735 0 . 1 . . . . . 86 ARG CB . 51339 1 412 . 1 . 1 86 86 ARG N N 15 127.423 0 . 1 . . . . . 86 ARG N . 51339 1 413 . 1 . 1 87 87 ARG H H 1 7.825 0.006 . 1 . . . . . 87 ARG HN . 51339 1 414 . 1 . 1 87 87 ARG C C 13 176.362 0 . 1 . . . . . 87 ARG CO . 51339 1 415 . 1 . 1 87 87 ARG CA C 13 55.812 0 . 1 . . . . . 87 ARG CA . 51339 1 416 . 1 . 1 87 87 ARG CB C 13 34.209 0 . 1 . . . . . 87 ARG CB . 51339 1 417 . 1 . 1 87 87 ARG N N 15 116.677 0.013 . 1 . . . . . 87 ARG N . 51339 1 418 . 1 . 1 88 88 VAL H H 1 8.049 0.004 . 1 . . . . . 88 VAL HN . 51339 1 419 . 1 . 1 88 88 VAL HA H 1 4.182 0 . 1 . . . . . 88 VAL HA . 51339 1 420 . 1 . 1 88 88 VAL C C 13 174.907 0 . 1 . . . . . 88 VAL CO . 51339 1 421 . 1 . 1 88 88 VAL CA C 13 61.334 0.097 . 1 . . . . . 88 VAL CA . 51339 1 422 . 1 . 1 88 88 VAL CB C 13 34.694 0 . 1 . . . . . 88 VAL CB . 51339 1 423 . 1 . 1 88 88 VAL N N 15 121.835 0 . 1 . . . . . 88 VAL N . 51339 1 424 . 1 . 1 89 89 GLU H H 1 8.996 0.003 . 1 . . . . . 89 GLU HN . 51339 1 425 . 1 . 1 89 89 GLU HA H 1 4.866 0 . 1 . . . . . 89 GLU HA . 51339 1 426 . 1 . 1 89 89 GLU C C 13 175.423 0 . 1 . . . . . 89 GLU CO . 51339 1 427 . 1 . 1 89 89 GLU CA C 13 54.46 0.068 . 1 . . . . . 89 GLU CA . 51339 1 428 . 1 . 1 89 89 GLU CB C 13 32.941 0 . 1 . . . . . 89 GLU CB . 51339 1 429 . 1 . 1 89 89 GLU N N 15 126.637 0.013 . 1 . . . . . 89 GLU N . 51339 1 430 . 1 . 1 90 90 THR H H 1 8.785 0.003 . 1 . . . . . 90 THR HN . 51339 1 431 . 1 . 1 90 90 THR C C 13 174.156 0 . 1 . . . . . 90 THR CO . 51339 1 432 . 1 . 1 90 90 THR CA C 13 59.963 0.02 . 1 . . . . . 90 THR CA . 51339 1 433 . 1 . 1 90 90 THR CB C 13 70.769 0.025 . 1 . . . . . 90 THR CB . 51339 1 434 . 1 . 1 90 90 THR N N 15 116.147 0 . 1 . . . . . 90 THR N . 51339 1 435 . 1 . 1 91 91 THR H H 1 8.856 0 . 1 . . . . . 91 THR HN . 51339 1 436 . 1 . 1 91 91 THR HA H 1 4.637 0 . 1 . . . . . 91 THR HA . 51339 1 437 . 1 . 1 91 91 THR C C 13 173.499 0 . 1 . . . . . 91 THR CO . 51339 1 438 . 1 . 1 91 91 THR CA C 13 60.66 0.14 . 1 . . . . . 91 THR CA . 51339 1 439 . 1 . 1 91 91 THR CB C 13 70.934 0.14 . 1 . . . . . 91 THR CB . 51339 1 440 . 1 . 1 91 91 THR N N 15 116.324 0.055 . 1 . . . . . 91 THR N . 51339 1 441 . 1 . 1 92 92 TYR H H 1 8.353 0.016 . 1 . . . . . 92 TYR HN . 51339 1 442 . 1 . 1 92 92 TYR C C 13 175.247 0 . 1 . . . . . 92 TYR CO . 51339 1 443 . 1 . 1 92 92 TYR CA C 13 58.058 0.086 . 1 . . . . . 92 TYR CA . 51339 1 444 . 1 . 1 92 92 TYR CB C 13 38.772 0.133 . 1 . . . . . 92 TYR CB . 51339 1 445 . 1 . 1 92 92 TYR N N 15 122.656 0.009 . 1 . . . . . 92 TYR N . 51339 1 446 . 1 . 1 93 93 ALA H H 1 8.224 0.008 . 1 . . . . . 93 ALA HN . 51339 1 447 . 1 . 1 93 93 ALA HA H 1 4.263 0.013 . 1 . . . . . 93 ALA HA . 51339 1 448 . 1 . 1 93 93 ALA C C 13 176.444 0 . 1 . . . . . 93 ALA CO . 51339 1 449 . 1 . 1 93 93 ALA CA C 13 52.328 0.226 . 1 . . . . . 93 ALA CA . 51339 1 450 . 1 . 1 93 93 ALA CB C 13 19.431 0.078 . 1 . . . . . 93 ALA CB . 51339 1 451 . 1 . 1 93 93 ALA N N 15 127.21 0.046 . 1 . . . . . 93 ALA N . 51339 1 452 . 1 . 1 94 94 ALA H H 1 8.11 0.005 . 1 . . . . . 94 ALA HN . 51339 1 453 . 1 . 1 94 94 ALA HA H 1 4.284 0.007 . 1 . . . . . 94 ALA HA . 51339 1 454 . 1 . 1 94 94 ALA C C 13 176.327 0 . 1 . . . . . 94 ALA CO . 51339 1 455 . 1 . 1 94 94 ALA CA C 13 52.462 0.313 . 1 . . . . . 94 ALA CA . 51339 1 456 . 1 . 1 94 94 ALA CB C 13 19.204 0.07 . 1 . . . . . 94 ALA CB . 51339 1 457 . 1 . 1 94 94 ALA N N 15 124.423 0.041 . 1 . . . . . 94 ALA N . 51339 1 458 . 1 . 1 95 95 ASP H H 1 7.854 0.008 . 1 . . . . . 95 ASP HN . 51339 1 459 . 1 . 1 95 95 ASP HA H 1 4.359 0.018 . 1 . . . . . 95 ASP HA . 51339 1 460 . 1 . 1 95 95 ASP CA C 13 55.718 0 . 1 . . . . . 95 ASP CA . 51339 1 461 . 1 . 1 95 95 ASP CB C 13 42.193 0 . 1 . . . . . 95 ASP CB . 51339 1 462 . 1 . 1 95 95 ASP N N 15 125.115 0.015 . 1 . . . . . 95 ASP N . 51339 1 stop_ save_