data_51338 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51338 _Entry.Title ; Chemical shift assignment of Sa1_V90T at 5 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. . . 51338 2 Yanan He . . . . 51338 3 John Orban . . . . 51338 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51338 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 251 51338 '15N chemical shifts' 87 51338 '1H chemical shifts' 127 51338 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' 51338 1 . . 2023-01-04 2022-02-22 original author 'original release' 51338 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 51339 'Sa1_V90T at 30 degrees Celsius' 51338 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51338 _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. . . 51338 1 2 Yanan He Y. . . . 51338 1 3 Nese Sari N. . . . 51338 1 4 Yihong Chen Y. . . . 51338 1 5 'D Travis' Gallagher D. T. . . 51338 1 6 Philip Bryan P. N. . . 51338 1 7 John Orban J. . . . 51338 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51338 _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 no no . . . 51338 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51338 _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 . 51338 1 2 . LYS . 51338 1 3 . THR . 51338 1 4 . PHE . 51338 1 5 . GLU . 51338 1 6 . VAL . 51338 1 7 . ASN . 51338 1 8 . ILE . 51338 1 9 . VAL . 51338 1 10 . LEU . 51338 1 11 . ASN . 51338 1 12 . PRO . 51338 1 13 . ASN . 51338 1 14 . LEU . 51338 1 15 . ASP . 51338 1 16 . GLN . 51338 1 17 . LYS . 51338 1 18 . GLN . 51338 1 19 . LEU . 51338 1 20 . ALA . 51338 1 21 . GLN . 51338 1 22 . ALA . 51338 1 23 . LYS . 51338 1 24 . GLU . 51338 1 25 . LEU . 51338 1 26 . ALA . 51338 1 27 . ILE . 51338 1 28 . LYS . 51338 1 29 . ALA . 51338 1 30 . LEU . 51338 1 31 . LYS . 51338 1 32 . GLN . 51338 1 33 . TYR . 51338 1 34 . GLY . 51338 1 35 . ILE . 51338 1 36 . GLY . 51338 1 37 . VAL . 51338 1 38 . GLU . 51338 1 39 . LYS . 51338 1 40 . ILE . 51338 1 41 . LYS . 51338 1 42 . LEU . 51338 1 43 . ILE . 51338 1 44 . GLY . 51338 1 45 . ASN . 51338 1 46 . ALA . 51338 1 47 . LYS . 51338 1 48 . THR . 51338 1 49 . VAL . 51338 1 50 . GLU . 51338 1 51 . ALA . 51338 1 52 . VAL . 51338 1 53 . GLU . 51338 1 54 . LYS . 51338 1 55 . LEU . 51338 1 56 . LYS . 51338 1 57 . GLN . 51338 1 58 . GLY . 51338 1 59 . ILE . 51338 1 60 . LEU . 51338 1 61 . LEU . 51338 1 62 . VAL . 51338 1 63 . TYR . 51338 1 64 . GLN . 51338 1 65 . ILE . 51338 1 66 . GLU . 51338 1 67 . ALA . 51338 1 68 . PRO . 51338 1 69 . ALA . 51338 1 70 . ASP . 51338 1 71 . ARG . 51338 1 72 . VAL . 51338 1 73 . ASN . 51338 1 74 . ASP . 51338 1 75 . LEU . 51338 1 76 . ALA . 51338 1 77 . ARG . 51338 1 78 . GLU . 51338 1 79 . LEU . 51338 1 80 . ARG . 51338 1 81 . ILE . 51338 1 82 . LEU . 51338 1 83 . ASP . 51338 1 84 . ALA . 51338 1 85 . VAL . 51338 1 86 . ARG . 51338 1 87 . ARG . 51338 1 88 . VAL . 51338 1 89 . GLU . 51338 1 90 . THR . 51338 1 91 . THR . 51338 1 92 . TYR . 51338 1 93 . ALA . 51338 1 94 . ALA . 51338 1 95 . ASP . 51338 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 51338 1 . LYS 2 2 51338 1 . THR 3 3 51338 1 . PHE 4 4 51338 1 . GLU 5 5 51338 1 . VAL 6 6 51338 1 . ASN 7 7 51338 1 . ILE 8 8 51338 1 . VAL 9 9 51338 1 . LEU 10 10 51338 1 . ASN 11 11 51338 1 . PRO 12 12 51338 1 . ASN 13 13 51338 1 . LEU 14 14 51338 1 . ASP 15 15 51338 1 . GLN 16 16 51338 1 . LYS 17 17 51338 1 . GLN 18 18 51338 1 . LEU 19 19 51338 1 . ALA 20 20 51338 1 . GLN 21 21 51338 1 . ALA 22 22 51338 1 . LYS 23 23 51338 1 . GLU 24 24 51338 1 . LEU 25 25 51338 1 . ALA 26 26 51338 1 . ILE 27 27 51338 1 . LYS 28 28 51338 1 . ALA 29 29 51338 1 . LEU 30 30 51338 1 . LYS 31 31 51338 1 . GLN 32 32 51338 1 . TYR 33 33 51338 1 . GLY 34 34 51338 1 . ILE 35 35 51338 1 . GLY 36 36 51338 1 . VAL 37 37 51338 1 . GLU 38 38 51338 1 . LYS 39 39 51338 1 . ILE 40 40 51338 1 . LYS 41 41 51338 1 . LEU 42 42 51338 1 . ILE 43 43 51338 1 . GLY 44 44 51338 1 . ASN 45 45 51338 1 . ALA 46 46 51338 1 . LYS 47 47 51338 1 . THR 48 48 51338 1 . VAL 49 49 51338 1 . GLU 50 50 51338 1 . ALA 51 51 51338 1 . VAL 52 52 51338 1 . GLU 53 53 51338 1 . LYS 54 54 51338 1 . LEU 55 55 51338 1 . LYS 56 56 51338 1 . GLN 57 57 51338 1 . GLY 58 58 51338 1 . ILE 59 59 51338 1 . LEU 60 60 51338 1 . LEU 61 61 51338 1 . VAL 62 62 51338 1 . TYR 63 63 51338 1 . GLN 64 64 51338 1 . ILE 65 65 51338 1 . GLU 66 66 51338 1 . ALA 67 67 51338 1 . PRO 68 68 51338 1 . ALA 69 69 51338 1 . ASP 70 70 51338 1 . ARG 71 71 51338 1 . VAL 72 72 51338 1 . ASN 73 73 51338 1 . ASP 74 74 51338 1 . LEU 75 75 51338 1 . ALA 76 76 51338 1 . ARG 77 77 51338 1 . GLU 78 78 51338 1 . LEU 79 79 51338 1 . ARG 80 80 51338 1 . ILE 81 81 51338 1 . LEU 82 82 51338 1 . ASP 83 83 51338 1 . ALA 84 84 51338 1 . VAL 85 85 51338 1 . ARG 86 86 51338 1 . ARG 87 87 51338 1 . VAL 88 88 51338 1 . GLU 89 89 51338 1 . THR 90 90 51338 1 . THR 91 91 51338 1 . TYR 92 92 51338 1 . ALA 93 93 51338 1 . ALA 94 94 51338 1 . ASP 95 95 51338 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 51338 _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 . . . . . . . . . . . . . 51338 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 51338 _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 . . . 51338 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51338 _Sample.ID 1 _Sample.Name 'Sa1_V90T_5C [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 . . . . 51338 1 2 'potassium phosphate' 'natural abundance' . . . . . . 100 . . mM . . . . 51338 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 51338 _Sample.ID 2 _Sample.Name 'Sa1_V90T_5C [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 . . . . 51338 2 2 'potassium phosphate' 'natural abundance' . . . . . . 100 . . mM . . . . 51338 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 51338 _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 51338 1 pH 7.0 . pH 51338 1 pressure 1 . atm 51338 1 temperature 278 . K 51338 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51338 _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' . 51338 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 51338 _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 51338 _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 51338 _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 . . . . . . . . . . . . . . . . . 51338 1 2 '3D CBCA(CO)NH' no yes . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51338 1 3 '3D HNCA' no yes . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51338 1 4 '3D 1H-15N NOESY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51338 1 5 '3D HNCO' no yes . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51338 1 6 '3D HNHA' no yes . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51338 1 7 '3D HN(CA)NNH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51338 1 8 '2D 1H-15N HSQC' no no . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51338 1 9 '3D HN(CA)CO' no yes . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51338 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 51338 _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 . . . . . 51338 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 51338 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 51338 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 51338 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name Sal_V90T_5C _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' . . . 51338 1 2 '3D CBCA(CO)NH' . . . 51338 1 3 '3D HNCA' . . . 51338 1 4 '3D 1H-15N NOESY' . . . 51338 1 5 '3D HNCO' . . . 51338 1 6 '3D HNHA' . . . 51338 1 8 '2D 1H-15N HSQC' . . . 51338 1 9 '3D HN(CA)CO' . . . 51338 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 . . 51338 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 13 176.566 0 . 1 . . . . . 2 LYS CO . 51338 1 2 . 1 . 1 2 2 LYS CA C 13 57.005 0 . 1 . . . . . 2 LYS CA . 51338 1 3 . 1 . 1 2 2 LYS CB C 13 33.18 0 . 1 . . . . . 2 LYS CB . 51338 1 4 . 1 . 1 3 3 THR H H 1 8.309 0.005 . 1 . . . . . 3 THR HN . 51338 1 5 . 1 . 1 3 3 THR HA H 1 4.166 0 . 1 . . . . . 3 THR HA . 51338 1 6 . 1 . 1 3 3 THR C C 13 173.911 0.003 . 1 . . . . . 3 THR CO . 51338 1 7 . 1 . 1 3 3 THR CA C 13 62.349 0.063 . 1 . . . . . 3 THR CA . 51338 1 8 . 1 . 1 3 3 THR CB C 13 70.037 0.009 . 1 . . . . . 3 THR CB . 51338 1 9 . 1 . 1 3 3 THR N N 15 116.534 0 . 1 . . . . . 3 THR N . 51338 1 10 . 1 . 1 4 4 PHE H H 1 8.352 0.002 . 1 . . . . . 4 PHE HN . 51338 1 11 . 1 . 1 4 4 PHE HA H 1 4.553 0 . 1 . . . . . 4 PHE HA . 51338 1 12 . 1 . 1 4 4 PHE C C 13 175.222 0.006 . 1 . . . . . 4 PHE CO . 51338 1 13 . 1 . 1 4 4 PHE CA C 13 57.844 0.289 . 1 . . . . . 4 PHE CA . 51338 1 14 . 1 . 1 4 4 PHE CB C 13 39.639 0.174 . 1 . . . . . 4 PHE CB . 51338 1 15 . 1 . 1 4 4 PHE N N 15 122.565 0.008 . 1 . . . . . 4 PHE N . 51338 1 16 . 1 . 1 5 5 GLU H H 1 8.351 0.008 . 1 . . . . . 5 GLU HN . 51338 1 17 . 1 . 1 5 5 GLU HA H 1 4.213 0 . 1 . . . . . 5 GLU HA . 51338 1 18 . 1 . 1 5 5 GLU C C 13 175.933 0.023 . 1 . . . . . 5 GLU CO . 51338 1 19 . 1 . 1 5 5 GLU CA C 13 56.782 0.178 . 1 . . . . . 5 GLU CA . 51338 1 20 . 1 . 1 5 5 GLU CB C 13 30.511 0.187 . 1 . . . . . 5 GLU CB . 51338 1 21 . 1 . 1 5 5 GLU N N 15 123.459 0.02 . 1 . . . . . 5 GLU N . 51338 1 22 . 1 . 1 6 6 VAL H H 1 8.269 0.008 . 1 . . . . . 6 VAL HN . 51338 1 23 . 1 . 1 6 6 VAL HA H 1 3.955 0 . 1 . . . . . 6 VAL HA . 51338 1 24 . 1 . 1 6 6 VAL C C 13 175.683 0.056 . 1 . . . . . 6 VAL CO . 51338 1 25 . 1 . 1 6 6 VAL CA C 13 62.689 0.182 . 1 . . . . . 6 VAL CA . 51338 1 26 . 1 . 1 6 6 VAL CB C 13 32.483 0.064 . 1 . . . . . 6 VAL CB . 51338 1 27 . 1 . 1 6 6 VAL N N 15 121.628 0.021 . 1 . . . . . 6 VAL N . 51338 1 28 . 1 . 1 7 7 ASN H H 1 8.63 0.005 . 1 . . . . . 7 ASN HN . 51338 1 29 . 1 . 1 7 7 ASN HA H 1 4.682 0 . 1 . . . . . 7 ASN HA . 51338 1 30 . 1 . 1 7 7 ASN C C 13 174.77 0.058 . 1 . . . . . 7 ASN CO . 51338 1 31 . 1 . 1 7 7 ASN CA C 13 53.364 0.07 . 1 . . . . . 7 ASN CA . 51338 1 32 . 1 . 1 7 7 ASN CB C 13 39.103 0.287 . 1 . . . . . 7 ASN CB . 51338 1 33 . 1 . 1 7 7 ASN N N 15 123.116 0 . 1 . . . . . 7 ASN N . 51338 1 34 . 1 . 1 8 8 ILE H H 1 8.239 0.004 . 1 . . . . . 8 ILE HN . 51338 1 35 . 1 . 1 8 8 ILE HA H 1 4.06 0 . 1 . . . . . 8 ILE HA . 51338 1 36 . 1 . 1 8 8 ILE C C 13 175.944 0.023 . 1 . . . . . 8 ILE CO . 51338 1 37 . 1 . 1 8 8 ILE CA C 13 61.394 0.124 . 1 . . . . . 8 ILE CA . 51338 1 38 . 1 . 1 8 8 ILE CB C 13 38.832 0.034 . 1 . . . . . 8 ILE CB . 51338 1 39 . 1 . 1 8 8 ILE N N 15 122.541 0 . 1 . . . . . 8 ILE N . 51338 1 40 . 1 . 1 9 9 VAL H H 1 8.33 0.011 . 1 . . . . . 9 VAL HN . 51338 1 41 . 1 . 1 9 9 VAL HA H 1 3.975 0.015 . 1 . . . . . 9 VAL HA . 51338 1 42 . 1 . 1 9 9 VAL C C 13 175.997 0.006 . 1 . . . . . 9 VAL CO . 51338 1 43 . 1 . 1 9 9 VAL CA C 13 62.644 0.137 . 1 . . . . . 9 VAL CA . 51338 1 44 . 1 . 1 9 9 VAL CB C 13 32.301 0.023 . 1 . . . . . 9 VAL CB . 51338 1 45 . 1 . 1 9 9 VAL N N 15 126.205 0.019 . 1 . . . . . 9 VAL N . 51338 1 46 . 1 . 1 10 10 LEU H H 1 8.434 0.011 . 1 . . . . . 10 LEU HN . 51338 1 47 . 1 . 1 10 10 LEU HA H 1 4.283 0.01 . 1 . . . . . 10 LEU HA . 51338 1 48 . 1 . 1 10 10 LEU C C 13 176.536 0.018 . 1 . . . . . 10 LEU CO . 51338 1 49 . 1 . 1 10 10 LEU CA C 13 54.99 0.276 . 1 . . . . . 10 LEU CA . 51338 1 50 . 1 . 1 10 10 LEU CB C 13 42.41 0.156 . 1 . . . . . 10 LEU CB . 51338 1 51 . 1 . 1 10 10 LEU N N 15 127.103 0 . 1 . . . . . 10 LEU N . 51338 1 52 . 1 . 1 11 11 ASN H H 1 8.604 0.009 . 1 . . . . . 11 ASN H . 51338 1 53 . 1 . 1 11 11 ASN HA H 1 4.905 0 . 1 . . . . . 11 ASN HA . 51338 1 54 . 1 . 1 11 11 ASN C C 13 173.351 0 . 1 . . . . . 11 ASN CO . 51338 1 55 . 1 . 1 11 11 ASN CA C 13 51.081 0 . 1 . . . . . 11 ASN CA . 51338 1 56 . 1 . 1 11 11 ASN CB C 13 38.323 0 . 1 . . . . . 11 ASN CB . 51338 1 57 . 1 . 1 11 11 ASN N N 15 120.299 0.172 . 1 . . . . . 11 ASN N . 51338 1 58 . 1 . 1 12 12 PRO C C 13 176.853 0.018 . 1 . . . . . 12 PRO CO . 51338 1 59 . 1 . 1 12 12 PRO CA C 13 64.045 0 . 1 . . . . . 12 PRO CA . 51338 1 60 . 1 . 1 12 12 PRO CB C 13 32.278 0 . 1 . . . . . 12 PRO CB . 51338 1 61 . 1 . 1 13 13 ASN H H 1 8.499 0.007 . 1 . . . . . 13 ASN HN . 51338 1 62 . 1 . 1 13 13 ASN HA H 1 4.635 0 . 1 . . . . . 13 ASN HA . 51338 1 63 . 1 . 1 13 13 ASN C C 13 175.639 0.035 . 1 . . . . . 13 ASN CO . 51338 1 64 . 1 . 1 13 13 ASN CA C 13 53.567 0.161 . 1 . . . . . 13 ASN CA . 51338 1 65 . 1 . 1 13 13 ASN CB C 13 38.596 0.255 . 1 . . . . . 13 ASN CB . 51338 1 66 . 1 . 1 13 13 ASN N N 15 117.872 0 . 1 . . . . . 13 ASN N . 51338 1 67 . 1 . 1 14 14 LEU H H 1 8.04 0.004 . 1 . . . . . 14 LEU HN . 51338 1 68 . 1 . 1 14 14 LEU HA H 1 4.225 0 . 1 . . . . . 14 LEU HA . 51338 1 69 . 1 . 1 14 14 LEU C C 13 177.599 0 . 1 . . . . . 14 LEU CO . 51338 1 70 . 1 . 1 14 14 LEU CA C 13 56.676 0.278 . 1 . . . . . 14 LEU CA . 51338 1 71 . 1 . 1 14 14 LEU CB C 13 41.907 0.062 . 1 . . . . . 14 LEU CB . 51338 1 72 . 1 . 1 14 14 LEU N N 15 122.126 0.019 . 1 . . . . . 14 LEU N . 51338 1 73 . 1 . 1 15 15 ASP H H 1 8.319 0.005 . 1 . . . . . 15 ASP HN . 51338 1 74 . 1 . 1 15 15 ASP HA H 1 4.483 0 . 1 . . . . . 15 ASP HA . 51338 1 75 . 1 . 1 15 15 ASP C C 13 178.01 0.011 . 1 . . . . . 15 ASP CO . 51338 1 76 . 1 . 1 15 15 ASP CA C 13 56.031 0.613 . 1 . . . . . 15 ASP CA . 51338 1 77 . 1 . 1 15 15 ASP CB C 13 40.962 0.069 . 1 . . . . . 15 ASP CB . 51338 1 78 . 1 . 1 15 15 ASP N N 15 121.041 0.021 . 1 . . . . . 15 ASP N . 51338 1 79 . 1 . 1 16 16 GLN H H 1 8.557 0.002 . 1 . . . . . 16 GLN HN . 51338 1 80 . 1 . 1 16 16 GLN HA H 1 4.084 0 . 1 . . . . . 16 GLN HA . 51338 1 81 . 1 . 1 16 16 GLN C C 13 178.631 0 . 1 . . . . . 16 GLN CO . 51338 1 82 . 1 . 1 16 16 GLN CA C 13 58.773 0.169 . 1 . . . . . 16 GLN CA . 51338 1 83 . 1 . 1 16 16 GLN CB C 13 28.518 0.289 . 1 . . . . . 16 GLN CB . 51338 1 84 . 1 . 1 16 16 GLN N N 15 121.993 0 . 1 . . . . . 16 GLN N . 51338 1 85 . 1 . 1 17 17 LYS H H 1 8.321 0.003 . 1 . . . . . 17 LYS HN . 51338 1 86 . 1 . 1 17 17 LYS C C 13 179.03 0 . 1 . . . . . 17 LYS CO . 51338 1 87 . 1 . 1 17 17 LYS CA C 13 59.748 0.326 . 1 . . . . . 17 LYS CA . 51338 1 88 . 1 . 1 17 17 LYS N N 15 122.128 0 . 1 . . . . . 17 LYS N . 51338 1 89 . 1 . 1 18 18 GLN H H 1 8.432 0.016 . 1 . . . . . 18 GLN HN . 51338 1 90 . 1 . 1 18 18 GLN C C 13 179.077 0.024 . 1 . . . . . 18 GLN CO . 51338 1 91 . 1 . 1 18 18 GLN CA C 13 58.786 0.11 . 1 . . . . . 18 GLN CA . 51338 1 92 . 1 . 1 18 18 GLN CB C 13 28.3 0.178 . 1 . . . . . 18 GLN CB . 51338 1 93 . 1 . 1 18 18 GLN N N 15 119.237 0 . 1 . . . . . 18 GLN N . 51338 1 94 . 1 . 1 19 19 LEU H H 1 8.035 0.001 . 1 . . . . . 19 LEU HN . 51338 1 95 . 1 . 1 19 19 LEU C C 13 177.505 0 . 1 . . . . . 19 LEU CO . 51338 1 96 . 1 . 1 19 19 LEU CA C 13 58.371 0.241 . 1 . . . . . 19 LEU CA . 51338 1 97 . 1 . 1 19 19 LEU CB C 13 41.737 0 . 1 . . . . . 19 LEU CB . 51338 1 98 . 1 . 1 19 19 LEU N N 15 122.108 0.004 . 1 . . . . . 19 LEU N . 51338 1 99 . 1 . 1 20 20 ALA H H 1 8.015 0.004 . 1 . . . . . 20 ALA HN . 51338 1 100 . 1 . 1 20 20 ALA C C 13 181.166 0 . 1 . . . . . 20 ALA CO . 51338 1 101 . 1 . 1 20 20 ALA CA C 13 55.451 0.02 . 1 . . . . . 20 ALA CA . 51338 1 102 . 1 . 1 20 20 ALA CB C 13 18.199 0 . 1 . . . . . 20 ALA CB . 51338 1 103 . 1 . 1 20 20 ALA N N 15 120.618 0.01 . 1 . . . . . 20 ALA N . 51338 1 104 . 1 . 1 21 21 GLN H H 1 8.209 0.01 . 1 . . . . . 21 GLN HN . 51338 1 105 . 1 . 1 21 21 GLN C C 13 178.394 0.613 . 1 . . . . . 21 GLN CO . 51338 1 106 . 1 . 1 21 21 GLN CA C 13 58.74 0.096 . 1 . . . . . 21 GLN CA . 51338 1 107 . 1 . 1 21 21 GLN CB C 13 28.614 0.002 . 1 . . . . . 21 GLN CB . 51338 1 108 . 1 . 1 21 21 GLN N N 15 118.344 0.033 . 1 . . . . . 21 GLN N . 51338 1 109 . 1 . 1 22 22 ALA H H 1 8.147 0.004 . 1 . . . . . 22 ALA HN . 51338 1 110 . 1 . 1 22 22 ALA C C 13 180.65 0 . 1 . . . . . 22 ALA CO . 51338 1 111 . 1 . 1 22 22 ALA CA C 13 55.209 0.117 . 1 . . . . . 22 ALA CA . 51338 1 112 . 1 . 1 22 22 ALA CB C 13 19.164 0 . 1 . . . . . 22 ALA CB . 51338 1 113 . 1 . 1 22 22 ALA N N 15 122.346 0 . 1 . . . . . 22 ALA N . 51338 1 114 . 1 . 1 23 23 LYS H H 1 7.785 0.006 . 1 . . . . . 23 LYS HN . 51338 1 115 . 1 . 1 23 23 LYS C C 13 176.801 0 . 1 . . . . . 23 LYS CO . 51338 1 116 . 1 . 1 23 23 LYS CA C 13 59.093 0 . 1 . . . . . 23 LYS CA . 51338 1 117 . 1 . 1 23 23 LYS N N 15 119.025 0.024 . 1 . . . . . 23 LYS N . 51338 1 118 . 1 . 1 24 24 GLU H H 1 7.797 0.021 . 1 . . . . . 24 GLU HN . 51338 1 119 . 1 . 1 24 24 GLU C C 13 179.946 0 . 1 . . . . . 24 GLU CO . 51338 1 120 . 1 . 1 24 24 GLU CA C 13 60.146 0 . 1 . . . . . 24 GLU CA . 51338 1 121 . 1 . 1 24 24 GLU CB C 13 29.793 0 . 1 . . . . . 24 GLU CB . 51338 1 122 . 1 . 1 24 24 GLU N N 15 118.808 0.162 . 1 . . . . . 24 GLU N . 51338 1 123 . 1 . 1 25 25 LEU H H 1 8.316 0.009 . 1 . . . . . 25 LEU HN . 51338 1 124 . 1 . 1 25 25 LEU C C 13 179.781 0 . 1 . . . . . 25 LEU CO . 51338 1 125 . 1 . 1 25 25 LEU CA C 13 57.826 0 . 1 . . . . . 25 LEU CA . 51338 1 126 . 1 . 1 25 25 LEU N N 15 118.876 0 . 1 . . . . . 25 LEU N . 51338 1 127 . 1 . 1 26 26 ALA H H 1 7.997 0.004 . 1 . . . . . 26 ALA HN . 51338 1 128 . 1 . 1 26 26 ALA C C 13 178.936 0 . 1 . . . . . 26 ALA CO . 51338 1 129 . 1 . 1 26 26 ALA CA C 13 55.244 0 . 1 . . . . . 26 ALA CA . 51338 1 130 . 1 . 1 26 26 ALA N N 15 122.943 0.018 . 1 . . . . . 26 ALA N . 51338 1 131 . 1 . 1 27 27 ILE H H 1 8.487 0.004 . 1 . . . . . 27 ILE HN . 51338 1 132 . 1 . 1 27 27 ILE C C 13 178.161 0 . 1 . . . . . 27 ILE CO . 51338 1 133 . 1 . 1 27 27 ILE CA C 13 66.303 0.019 . 1 . . . . . 27 ILE CA . 51338 1 134 . 1 . 1 27 27 ILE CB C 13 37.792 0 . 1 . . . . . 27 ILE CB . 51338 1 135 . 1 . 1 27 27 ILE N N 15 118.275 0 . 1 . . . . . 27 ILE N . 51338 1 136 . 1 . 1 28 28 LYS H H 1 7.896 0.004 . 1 . . . . . 28 LYS HN . 51338 1 137 . 1 . 1 28 28 LYS C C 13 179.288 0 . 1 . . . . . 28 LYS CO . 51338 1 138 . 1 . 1 28 28 LYS CA C 13 60.126 0 . 1 . . . . . 28 LYS CA . 51338 1 139 . 1 . 1 28 28 LYS N N 15 119.276 0 . 1 . . . . . 28 LYS N . 51338 1 140 . 1 . 1 29 29 ALA H H 1 7.826 0.005 . 1 . . . . . 29 ALA HN . 51338 1 141 . 1 . 1 29 29 ALA C C 13 179.617 0 . 1 . . . . . 29 ALA CO . 51338 1 142 . 1 . 1 29 29 ALA CA C 13 54.917 0.105 . 1 . . . . . 29 ALA CA . 51338 1 143 . 1 . 1 29 29 ALA CB C 13 18.257 0.058 . 1 . . . . . 29 ALA CB . 51338 1 144 . 1 . 1 29 29 ALA N N 15 121.097 0.038 . 1 . . . . . 29 ALA N . 51338 1 145 . 1 . 1 30 30 LEU H H 1 8.047 0.002 . 1 . . . . . 30 LEU HN . 51338 1 146 . 1 . 1 30 30 LEU C C 13 179.194 0 . 1 . . . . . 30 LEU CO . 51338 1 147 . 1 . 1 30 30 LEU CA C 13 56.793 0 . 1 . . . . . 30 LEU CA . 51338 1 148 . 1 . 1 30 30 LEU N N 15 116.387 0 . 1 . . . . . 30 LEU N . 51338 1 149 . 1 . 1 31 31 LYS H H 1 8.149 0.003 . 1 . . . . . 31 LYS HN . 51338 1 150 . 1 . 1 31 31 LYS C C 13 179.969 0 . 1 . . . . . 31 LYS CO . 51338 1 151 . 1 . 1 31 31 LYS CA C 13 60.074 0.511 . 1 . . . . . 31 LYS CA . 51338 1 152 . 1 . 1 31 31 LYS CB C 13 32.533 0 . 1 . . . . . 31 LYS CB . 51338 1 153 . 1 . 1 31 31 LYS N N 15 121.539 0.004 . 1 . . . . . 31 LYS N . 51338 1 154 . 1 . 1 32 32 GLN H H 1 8.027 0.006 . 1 . . . . . 32 GLN HN . 51338 1 155 . 1 . 1 32 32 GLN HA H 1 4.624 0 . 1 . . . . . 32 GLN HA . 51338 1 156 . 1 . 1 32 32 GLN C C 13 176.636 0 . 1 . . . . . 32 GLN CO . 51338 1 157 . 1 . 1 32 32 GLN CA C 13 58.117 0.232 . 1 . . . . . 32 GLN CA . 51338 1 158 . 1 . 1 32 32 GLN CB C 13 28.215 0.044 . 1 . . . . . 32 GLN CB . 51338 1 159 . 1 . 1 32 32 GLN N N 15 118.188 0.018 . 1 . . . . . 32 GLN N . 51338 1 160 . 1 . 1 33 33 TYR H H 1 7.438 0.002 . 1 . . . . . 33 TYR NH . 51338 1 161 . 1 . 1 33 33 TYR C C 13 175.768 0 . 1 . . . . . 33 TYR CO . 51338 1 162 . 1 . 1 33 33 TYR CA C 13 58.759 0.299 . 1 . . . . . 33 TYR CA . 51338 1 163 . 1 . 1 33 33 TYR CB C 13 38.877 0.011 . 1 . . . . . 33 TYR CB . 51338 1 164 . 1 . 1 33 33 TYR N N 15 116.748 0 . 1 . . . . . 33 TYR N . 51338 1 165 . 1 . 1 34 34 GLY H H 1 7.766 0.006 . 1 . . . . . 34 GLY HN . 51338 1 166 . 1 . 1 34 34 GLY C C 13 174.876 0 . 1 . . . . . 34 GLY CO . 51338 1 167 . 1 . 1 34 34 GLY CA C 13 46.94 0.313 . 1 . . . . . 34 GLY CA . 51338 1 168 . 1 . 1 34 34 GLY N N 15 107.625 0 . 1 . . . . . 34 GLY N . 51338 1 169 . 1 . 1 35 35 ILE H H 1 7.425 0.004 . 1 . . . . . 35 ILE HN . 51338 1 170 . 1 . 1 35 35 ILE C C 13 175.791 0 . 1 . . . . . 35 ILE CO . 51338 1 171 . 1 . 1 35 35 ILE CA C 13 61.342 0.222 . 1 . . . . . 35 ILE CA . 51338 1 172 . 1 . 1 35 35 ILE CB C 13 37.523 0.169 . 1 . . . . . 35 ILE CB . 51338 1 173 . 1 . 1 35 35 ILE N N 15 118.298 0 . 1 . . . . . 35 ILE N . 51338 1 174 . 1 . 1 36 36 GLY H H 1 8.446 0.007 . 1 . . . . . 36 GLY HN . 51338 1 175 . 1 . 1 36 36 GLY C C 13 175.205 0 . 1 . . . . . 36 GLY CO . 51338 1 176 . 1 . 1 36 36 GLY CA C 13 45.306 0.2 . 1 . . . . . 36 GLY CA . 51338 1 177 . 1 . 1 36 36 GLY N N 15 111.304 0 . 1 . . . . . 36 GLY N . 51338 1 178 . 1 . 1 37 37 VAL H H 1 8.367 0.003 . 1 . . . . . 37 VAL HN . 51338 1 179 . 1 . 1 37 37 VAL C C 13 177.469 0 . 1 . . . . . 37 VAL CO . 51338 1 180 . 1 . 1 37 37 VAL CA C 13 65.589 0.206 . 1 . . . . . 37 VAL CA . 51338 1 181 . 1 . 1 37 37 VAL CB C 13 29.931 0 . 1 . . . . . 37 VAL CB . 51338 1 182 . 1 . 1 37 37 VAL N N 15 118.158 0 . 1 . . . . . 37 VAL N . 51338 1 183 . 1 . 1 38 38 GLU H H 1 9.173 0.004 . 1 . . . . . 38 GLU HN . 51338 1 184 . 1 . 1 38 38 GLU C C 13 179.241 0 . 1 . . . . . 38 GLU CO . 51338 1 185 . 1 . 1 38 38 GLU CA C 13 59.619 0.391 . 1 . . . . . 38 GLU CA . 51338 1 186 . 1 . 1 38 38 GLU CB C 13 28.215 0.271 . 1 . . . . . 38 GLU CB . 51338 1 187 . 1 . 1 38 38 GLU N N 15 120.414 0 . 1 . . . . . 38 GLU N . 51338 1 188 . 1 . 1 39 39 LYS H H 1 7.638 0.004 . 1 . . . . . 39 LYS NH . 51338 1 189 . 1 . 1 39 39 LYS C C 13 178.044 0 . 1 . . . . . 39 LYS CO . 51338 1 190 . 1 . 1 39 39 LYS CA C 13 57.668 0.111 . 1 . . . . . 39 LYS CA . 51338 1 191 . 1 . 1 39 39 LYS CB C 13 32.229 0 . 1 . . . . . 39 LYS CB . 51338 1 192 . 1 . 1 39 39 LYS N N 15 118.033 0 . 1 . . . . . 39 LYS N . 51338 1 193 . 1 . 1 40 40 ILE H H 1 7.55 0.001 . 1 . . . . . 40 ILE HN . 51338 1 194 . 1 . 1 40 40 ILE C C 13 178.842 0 . 1 . . . . . 40 ILE CO . 51338 1 195 . 1 . 1 40 40 ILE CA C 13 65.504 0.121 . 1 . . . . . 40 ILE CA . 51338 1 196 . 1 . 1 40 40 ILE CB C 13 37.683 0 . 1 . . . . . 40 ILE CB . 51338 1 197 . 1 . 1 40 40 ILE N N 15 119.667 0.021 . 1 . . . . . 40 ILE N . 51338 1 198 . 1 . 1 41 41 LYS H H 1 8.134 0.004 . 1 . . . . . 41 LYS HN . 51338 1 199 . 1 . 1 41 41 LYS C C 13 178.608 0 . 1 . . . . . 41 LYS CO . 51338 1 200 . 1 . 1 41 41 LYS CA C 13 59.426 0.217 . 1 . . . . . 41 LYS CA . 51338 1 201 . 1 . 1 41 41 LYS CB C 13 32.328 0.096 . 1 . . . . . 41 LYS CB . 51338 1 202 . 1 . 1 41 41 LYS N N 15 119.896 0 . 1 . . . . . 41 LYS N . 51338 1 203 . 1 . 1 42 42 LEU H H 1 7.38 0.003 . 1 . . . . . 42 LEU HN . 51338 1 204 . 1 . 1 42 42 LEU C C 13 180.133 0 . 1 . . . . . 42 LEU CO . 51338 1 205 . 1 . 1 42 42 LEU CA C 13 58.025 0.293 . 1 . . . . . 42 LEU CA . 51338 1 206 . 1 . 1 42 42 LEU CB C 13 42.409 0.293 . 1 . . . . . 42 LEU CB . 51338 1 207 . 1 . 1 42 42 LEU N N 15 118.29 0.006 . 1 . . . . . 42 LEU N . 51338 1 208 . 1 . 1 43 43 ILE H H 1 7.546 0.006 . 1 . . . . . 43 ILE HN . 51338 1 209 . 1 . 1 43 43 ILE C C 13 177.904 0 . 1 . . . . . 43 ILE CO . 51338 1 210 . 1 . 1 43 43 ILE CA C 13 63.873 0.055 . 1 . . . . . 43 ILE CA . 51338 1 211 . 1 . 1 43 43 ILE CB C 13 36.371 0 . 1 . . . . . 43 ILE CB . 51338 1 212 . 1 . 1 43 43 ILE N N 15 118.26 0 . 1 . . . . . 43 ILE N . 51338 1 213 . 1 . 1 44 44 GLY H H 1 7.911 0.011 . 1 . . . . . 44 GLY HN . 51338 1 214 . 1 . 1 44 44 GLY C C 13 175.252 0 . 1 . . . . . 44 GLY CO . 51338 1 215 . 1 . 1 44 44 GLY CA C 13 47.332 0.229 . 1 . . . . . 44 GLY CA . 51338 1 216 . 1 . 1 44 44 GLY N N 15 103.981 0.011 . 1 . . . . . 44 GLY N . 51338 1 217 . 1 . 1 45 45 ASN H H 1 7.5 0.004 . 1 . . . . . 45 ASN HN . 51338 1 218 . 1 . 1 45 45 ASN HA H 1 4.33 0 . 1 . . . . . 45 ASN HA . 51338 1 219 . 1 . 1 45 45 ASN C C 13 175.463 0 . 1 . . . . . 45 ASN CO . 51338 1 220 . 1 . 1 45 45 ASN CA C 13 53.026 0.293 . 1 . . . . . 45 ASN CA . 51338 1 221 . 1 . 1 45 45 ASN CB C 13 39.355 0.203 . 1 . . . . . 45 ASN CB . 51338 1 222 . 1 . 1 45 45 ASN N N 15 116.588 0 . 1 . . . . . 45 ASN N . 51338 1 223 . 1 . 1 46 46 ALA H H 1 7.391 0.004 . 1 . . . . . 46 ALA HN . 51338 1 224 . 1 . 1 46 46 ALA C C 13 178.687 0.003 . 1 . . . . . 46 ALA CO . 51338 1 225 . 1 . 1 46 46 ALA CA C 13 53.361 0.345 . 1 . . . . . 46 ALA CA . 51338 1 226 . 1 . 1 46 46 ALA CB C 13 19.727 0.187 . 1 . . . . . 46 ALA CB . 51338 1 227 . 1 . 1 46 46 ALA N N 15 124.695 0 . 1 . . . . . 46 ALA N . 51338 1 228 . 1 . 1 47 47 LYS H H 1 8.916 0.002 . 1 . . . . . 47 LYS NH . 51338 1 229 . 1 . 1 47 47 LYS C C 13 176.66 0 . 1 . . . . . 47 LYS CO . 51338 1 230 . 1 . 1 47 47 LYS CA C 13 57.149 0.21 . 1 . . . . . 47 LYS CA . 51338 1 231 . 1 . 1 47 47 LYS CB C 13 34.553 0.2 . 1 . . . . . 47 LYS CB . 51338 1 232 . 1 . 1 47 47 LYS N N 15 116.36 0 . 1 . . . . . 47 LYS N . 51338 1 233 . 1 . 1 48 48 THR H H 1 7.115 0.004 . 1 . . . . . 48 THR HN . 51338 1 234 . 1 . 1 48 48 THR HA H 1 4.823 0 . 1 . . . . . 48 THR HA . 51338 1 235 . 1 . 1 48 48 THR C C 13 174.594 0 . 1 . . . . . 48 THR CO . 51338 1 236 . 1 . 1 48 48 THR CA C 13 58.854 0.268 . 1 . . . . . 48 THR CA . 51338 1 237 . 1 . 1 48 48 THR CB C 13 73.261 0.305 . 1 . . . . . 48 THR CB . 51338 1 238 . 1 . 1 48 48 THR N N 15 105.091 0.01 . 1 . . . . . 48 THR N . 51338 1 239 . 1 . 1 49 49 VAL H H 1 9.2 0.005 . 1 . . . . . 49 VAL HN . 51338 1 240 . 1 . 1 49 49 VAL C C 13 178.35 0 . 1 . . . . . 49 VAL CO . 51338 1 241 . 1 . 1 49 49 VAL CA C 13 67.05 0.337 . 1 . . . . . 49 VAL CA . 51338 1 242 . 1 . 1 49 49 VAL CB C 13 31.581 0.02 . 1 . . . . . 49 VAL CB . 51338 1 243 . 1 . 1 49 49 VAL N N 15 121.693 0.013 . 1 . . . . . 49 VAL N . 51338 1 244 . 1 . 1 50 50 GLU H H 1 8.986 0.004 . 1 . . . . . 50 GLU HN . 51338 1 245 . 1 . 1 50 50 GLU CA C 13 59.818 0.28 . 1 . . . . . 50 GLU CA . 51338 1 246 . 1 . 1 50 50 GLU CB C 13 28.602 0.069 . 1 . . . . . 50 GLU CB . 51338 1 247 . 1 . 1 50 50 GLU N N 15 121.2 0.017 . 1 . . . . . 50 GLU N . 51338 1 248 . 1 . 1 51 51 ALA H H 1 8.148 0.004 . 1 . . . . . 51 ALA HN . 51338 1 249 . 1 . 1 51 51 ALA C C 13 181.588 0 . 1 . . . . . 51 ALA CO . 51338 1 250 . 1 . 1 51 51 ALA CA C 13 55.133 0.138 . 1 . . . . . 51 ALA CA . 51338 1 251 . 1 . 1 51 51 ALA CB C 13 18.191 0.014 . 1 . . . . . 51 ALA CB . 51338 1 252 . 1 . 1 51 51 ALA N N 15 122.346 0 . 1 . . . . . 51 ALA N . 51338 1 253 . 1 . 1 52 52 VAL H H 1 8.28 0.003 . 1 . . . . . 52 VAL HN . 51338 1 254 . 1 . 1 52 52 VAL C C 13 177.247 0 . 1 . . . . . 52 VAL CO . 51338 1 255 . 1 . 1 52 52 VAL CA C 13 60.8 0.004 . 1 . . . . . 52 VAL CA . 51338 1 256 . 1 . 1 52 52 VAL CB C 13 33.957 0 . 1 . . . . . 52 VAL CB . 51338 1 257 . 1 . 1 52 52 VAL N N 15 118.406 0.013 . 1 . . . . . 52 VAL N . 51338 1 258 . 1 . 1 53 53 GLU H H 1 7.892 0.004 . 1 . . . . . 53 GLU HN . 51338 1 259 . 1 . 1 53 53 GLU C C 13 178.796 0 . 1 . . . . . 53 GLU CO . 51338 1 260 . 1 . 1 53 53 GLU CA C 13 59.473 0.222 . 1 . . . . . 53 GLU CA . 51338 1 261 . 1 . 1 53 53 GLU CB C 13 28.961 0.065 . 1 . . . . . 53 GLU CB . 51338 1 262 . 1 . 1 53 53 GLU N N 15 118.354 0 . 1 . . . . . 53 GLU N . 51338 1 263 . 1 . 1 54 54 LYS H H 1 8.111 0.007 . 1 . . . . . 54 LYS HN . 51338 1 264 . 1 . 1 54 54 LYS C C 13 180.65 0 . 1 . . . . . 54 LYS CO . 51338 1 265 . 1 . 1 54 54 LYS CA C 13 59.219 0.25 . 1 . . . . . 54 LYS CA . 51338 1 266 . 1 . 1 54 54 LYS N N 15 119.116 0 . 1 . . . . . 54 LYS N . 51338 1 267 . 1 . 1 55 55 LEU H H 1 8.148 0 . 1 . . . . . 55 LEU HN . 51338 1 268 . 1 . 1 55 55 LEU CA C 13 57.82 0.135 . 1 . . . . . 55 LEU CA . 51338 1 269 . 1 . 1 55 55 LEU CB C 13 42.723 0 . 1 . . . . . 55 LEU CB . 51338 1 270 . 1 . 1 55 55 LEU N N 15 121.542 0.003 . 1 . . . . . 55 LEU N . 51338 1 271 . 1 . 1 56 56 LYS H H 1 8.631 0.004 . 1 . . . . . 56 LYS HN . 51338 1 272 . 1 . 1 56 56 LYS C C 13 177.575 0 . 1 . . . . . 56 LYS CO . 51338 1 273 . 1 . 1 56 56 LYS CA C 13 60.649 0.101 . 1 . . . . . 56 LYS CA . 51338 1 274 . 1 . 1 56 56 LYS N N 15 119.874 0.009 . 1 . . . . . 56 LYS N . 51338 1 275 . 1 . 1 57 57 GLN H H 1 8.412 0.006 . 1 . . . . . 57 GLN HN . 51338 1 276 . 1 . 1 57 57 GLN C C 13 179.171 0 . 1 . . . . . 57 GLN CO . 51338 1 277 . 1 . 1 57 57 GLN CA C 13 58.95 0.209 . 1 . . . . . 57 GLN CA . 51338 1 278 . 1 . 1 57 57 GLN N N 15 115.723 0 . 1 . . . . . 57 GLN N . 51338 1 279 . 1 . 1 58 58 GLY H H 1 8.066 0.011 . 1 . . . . . 58 GLY HN . 51338 1 280 . 1 . 1 58 58 GLY C C 13 177.012 0 . 1 . . . . . 58 GLY CO . 51338 1 281 . 1 . 1 58 58 GLY CA C 13 47.175 0.098 . 1 . . . . . 58 GLY CA . 51338 1 282 . 1 . 1 58 58 GLY N N 15 106.474 0 . 1 . . . . . 58 GLY N . 51338 1 283 . 1 . 1 59 59 ILE H H 1 8.186 0.005 . 1 . . . . . 59 ILE HN . 51338 1 284 . 1 . 1 59 59 ILE CA C 13 64.165 0.702 . 1 . . . . . 59 ILE CA . 51338 1 285 . 1 . 1 59 59 ILE CB C 13 39.354 0 . 1 . . . . . 59 ILE CB . 51338 1 286 . 1 . 1 59 59 ILE N N 15 122.95 0.038 . 1 . . . . . 59 ILE N . 51338 1 287 . 1 . 1 60 60 LEU H H 1 7.969 0.007 . 1 . . . . . 60 LEU HN . 51338 1 288 . 1 . 1 60 60 LEU C C 13 178.749 0 . 1 . . . . . 60 LEU CO . 51338 1 289 . 1 . 1 60 60 LEU CA C 13 57.867 0.088 . 1 . . . . . 60 LEU CA . 51338 1 290 . 1 . 1 60 60 LEU CB C 13 41.518 0 . 1 . . . . . 60 LEU CB . 51338 1 291 . 1 . 1 60 60 LEU N N 15 118.187 0 . 1 . . . . . 60 LEU N . 51338 1 292 . 1 . 1 61 61 LEU H H 1 7.746 0.002 . 1 . . . . . 61 LEU HN . 51338 1 293 . 1 . 1 61 61 LEU C C 13 179.265 0 . 1 . . . . . 61 LEU CO . 51338 1 294 . 1 . 1 61 61 LEU CA C 13 58.092 0.22 . 1 . . . . . 61 LEU CA . 51338 1 295 . 1 . 1 61 61 LEU CB C 13 42.343 0.16 . 1 . . . . . 61 LEU CB . 51338 1 296 . 1 . 1 61 61 LEU N N 15 118.972 0 . 1 . . . . . 61 LEU N . 51338 1 297 . 1 . 1 62 62 VAL H H 1 7.323 0.005 . 1 . . . . . 62 VAL NH . 51338 1 298 . 1 . 1 62 62 VAL CA C 13 64.867 0 . 1 . . . . . 62 VAL CA . 51338 1 299 . 1 . 1 62 62 VAL N N 15 116.347 0 . 1 . . . . . 62 VAL N . 51338 1 300 . 1 . 1 64 64 GLN C C 13 176.096 0 . 1 . . . . . 64 GLN CO . 51338 1 301 . 1 . 1 64 64 GLN CA C 13 56.969 0 . 1 . . . . . 64 GLN CA . 51338 1 302 . 1 . 1 64 64 GLN CB C 13 28.807 0 . 1 . . . . . 64 GLN CB . 51338 1 303 . 1 . 1 65 65 ILE H H 1 7.866 0.005 . 1 . . . . . 65 ILE HN . 51338 1 304 . 1 . 1 65 65 ILE N N 15 120.333 0 . 1 . . . . . 65 ILE N . 51338 1 305 . 1 . 1 68 68 PRO C C 13 177.2 0 . 1 . . . . . 68 PRO CO . 51338 1 306 . 1 . 1 68 68 PRO CA C 13 63.413 0 . 1 . . . . . 68 PRO CA . 51338 1 307 . 1 . 1 68 68 PRO CB C 13 32.097 0 . 1 . . . . . 68 PRO CB . 51338 1 308 . 1 . 1 69 69 ALA H H 1 8.561 0.007 . 1 . . . . . 69 ALA HN . 51338 1 309 . 1 . 1 69 69 ALA C C 13 178.056 0.035 . 1 . . . . . 69 ALA CO . 51338 1 310 . 1 . 1 69 69 ALA CA C 13 53.243 0.028 . 1 . . . . . 69 ALA CA . 51338 1 311 . 1 . 1 69 69 ALA CB C 13 19.138 0.144 . 1 . . . . . 69 ALA CB . 51338 1 312 . 1 . 1 69 69 ALA N N 15 123.978 0.011 . 1 . . . . . 69 ALA N . 51338 1 313 . 1 . 1 70 70 ASP H H 1 8.384 0.006 . 1 . . . . . 70 ASP HN . 51338 1 314 . 1 . 1 70 70 ASP HA H 1 4.483 0 . 1 . . . . . 70 ASP HA . 51338 1 315 . 1 . 1 70 70 ASP C C 13 176.648 0.129 . 1 . . . . . 70 ASP CO . 51338 1 316 . 1 . 1 70 70 ASP CA C 13 54.89 0.337 . 1 . . . . . 70 ASP CA . 51338 1 317 . 1 . 1 70 70 ASP CB C 13 41.014 0.208 . 1 . . . . . 70 ASP CB . 51338 1 318 . 1 . 1 70 70 ASP N N 15 118.319 0.018 . 1 . . . . . 70 ASP N . 51338 1 319 . 1 . 1 71 71 ARG H H 1 8.094 0.005 . 1 . . . . . 71 ARG HN . 51338 1 320 . 1 . 1 71 71 ARG C C 13 176.695 0.082 . 1 . . . . . 71 ARG CO . 51338 1 321 . 1 . 1 71 71 ARG CA C 13 56.709 0.224 . 1 . . . . . 71 ARG CA . 51338 1 322 . 1 . 1 71 71 ARG CB C 13 30.373 0.145 . 1 . . . . . 71 ARG CB . 51338 1 323 . 1 . 1 71 71 ARG N N 15 120.789 0.017 . 1 . . . . . 71 ARG N . 51338 1 324 . 1 . 1 72 72 VAL H H 1 8.093 0.004 . 1 . . . . . 72 VAL HN . 51338 1 325 . 1 . 1 72 72 VAL C C 13 176.636 0 . 1 . . . . . 72 VAL CO . 51338 1 326 . 1 . 1 72 72 VAL CA C 13 64.106 0.162 . 1 . . . . . 72 VAL CA . 51338 1 327 . 1 . 1 72 72 VAL CB C 13 32.535 0.058 . 1 . . . . . 72 VAL CB . 51338 1 328 . 1 . 1 72 72 VAL N N 15 120.778 0.021 . 1 . . . . . 72 VAL N . 51338 1 329 . 1 . 1 73 73 ASN H H 1 8.43 0.02 . 1 . . . . . 73 ASN HN . 51338 1 330 . 1 . 1 73 73 ASN HA H 1 4.6 0 . 1 . . . . . 73 ASN HA . 51338 1 331 . 1 . 1 73 73 ASN C C 13 175.745 0.023 . 1 . . . . . 73 ASN CO . 51338 1 332 . 1 . 1 73 73 ASN CA C 13 54.186 0.247 . 1 . . . . . 73 ASN CA . 51338 1 333 . 1 . 1 73 73 ASN CB C 13 38.559 0.17 . 1 . . . . . 73 ASN CB . 51338 1 334 . 1 . 1 73 73 ASN N N 15 121.056 0 . 1 . . . . . 73 ASN N . 51338 1 335 . 1 . 1 74 74 ASP H H 1 8.322 0.006 . 1 . . . . . 74 ASP HN . 51338 1 336 . 1 . 1 74 74 ASP HA H 1 4.471 0 . 1 . . . . . 74 ASP HA . 51338 1 337 . 1 . 1 74 74 ASP C C 13 177.035 0 . 1 . . . . . 74 ASP CO . 51338 1 338 . 1 . 1 74 74 ASP CA C 13 55.043 0.248 . 1 . . . . . 74 ASP CA . 51338 1 339 . 1 . 1 74 74 ASP CB C 13 40.798 0 . 1 . . . . . 74 ASP CB . 51338 1 340 . 1 . 1 74 74 ASP N N 15 121.71 0.013 . 1 . . . . . 74 ASP N . 51338 1 341 . 1 . 1 75 75 LEU H H 1 8.205 0.004 . 1 . . . . . 75 LEU HN . 51338 1 342 . 1 . 1 75 75 LEU HA H 1 4.084 0 . 1 . . . . . 75 LEU HA . 51338 1 343 . 1 . 1 75 75 LEU C C 13 178.038 0.064 . 1 . . . . . 75 LEU CO . 51338 1 344 . 1 . 1 75 75 LEU CA C 13 56.742 0.132 . 1 . . . . . 75 LEU CA . 51338 1 345 . 1 . 1 75 75 LEU CB C 13 41.7 0.037 . 1 . . . . . 75 LEU CB . 51338 1 346 . 1 . 1 75 75 LEU N N 15 122.501 0 . 1 . . . . . 75 LEU N . 51338 1 347 . 1 . 1 76 76 ALA H H 1 8.162 0.003 . 1 . . . . . 76 ALA HN . 51338 1 348 . 1 . 1 76 76 ALA HA H 1 4.072 0 . 1 . . . . . 76 ALA HA . 51338 1 349 . 1 . 1 76 76 ALA C C 13 179.353 0.018 . 1 . . . . . 76 ALA CO . 51338 1 350 . 1 . 1 76 76 ALA CA C 13 54.088 0.154 . 1 . . . . . 76 ALA CA . 51338 1 351 . 1 . 1 76 76 ALA CB C 13 18.422 0.273 . 1 . . . . . 76 ALA CB . 51338 1 352 . 1 . 1 76 76 ALA N N 15 122.189 0.006 . 1 . . . . . 76 ALA N . 51338 1 353 . 1 . 1 77 77 ARG H H 1 8.026 0.004 . 1 . . . . . 77 ARG HN . 51338 1 354 . 1 . 1 77 77 ARG HA H 1 4.037 0 . 1 . . . . . 77 ARG HA . 51338 1 355 . 1 . 1 77 77 ARG C C 13 177.678 0.009 . 1 . . . . . 77 ARG CO . 51338 1 356 . 1 . 1 77 77 ARG CA C 13 58.544 0.131 . 1 . . . . . 77 ARG CA . 51338 1 357 . 1 . 1 77 77 ARG CB C 13 30.244 0.177 . 1 . . . . . 77 ARG CB . 51338 1 358 . 1 . 1 77 77 ARG N N 15 119.465 0 . 1 . . . . . 77 ARG N . 51338 1 359 . 1 . 1 78 78 GLU H H 1 8.267 0.005 . 1 . . . . . 78 GLU HN . 51338 1 360 . 1 . 1 78 78 GLU HA H 1 4.072 0 . 1 . . . . . 78 GLU HA . 51338 1 361 . 1 . 1 78 78 GLU C C 13 177.825 0.009 . 1 . . . . . 78 GLU CO . 51338 1 362 . 1 . 1 78 78 GLU CA C 13 58.111 0.173 . 1 . . . . . 78 GLU CA . 51338 1 363 . 1 . 1 78 78 GLU CB C 13 29.63 0.163 . 1 . . . . . 78 GLU CB . 51338 1 364 . 1 . 1 78 78 GLU N N 15 120.254 0 . 1 . . . . . 78 GLU N . 51338 1 365 . 1 . 1 79 79 LEU H H 1 8.186 0.009 . 1 . . . . . 79 LEU HN . 51338 1 366 . 1 . 1 79 79 LEU HA H 1 4.248 0 . 1 . . . . . 79 LEU HA . 51338 1 367 . 1 . 1 79 79 LEU C C 13 177.857 0 . 1 . . . . . 79 LEU CO . 51338 1 368 . 1 . 1 79 79 LEU CA C 13 56.426 0.172 . 1 . . . . . 79 LEU CA . 51338 1 369 . 1 . 1 79 79 LEU CB C 13 41.894 0.266 . 1 . . . . . 79 LEU CB . 51338 1 370 . 1 . 1 79 79 LEU N N 15 120.837 0.001 . 1 . . . . . 79 LEU N . 51338 1 371 . 1 . 1 80 80 ARG H H 1 8.018 0.006 . 1 . . . . . 80 ARG HN . 51338 1 372 . 1 . 1 80 80 ARG HA H 1 4.119 0 . 1 . . . . . 80 ARG HA . 51338 1 373 . 1 . 1 80 80 ARG C C 13 177.528 0 . 1 . . . . . 80 ARG CO . 51338 1 374 . 1 . 1 80 80 ARG CA C 13 57.266 0.09 . 1 . . . . . 80 ARG CA . 51338 1 375 . 1 . 1 80 80 ARG CB C 13 30.229 0 . 1 . . . . . 80 ARG CB . 51338 1 376 . 1 . 1 80 80 ARG N N 15 120.624 0.009 . 1 . . . . . 80 ARG N . 51338 1 377 . 1 . 1 81 81 ILE H H 1 8.078 0.006 . 1 . . . . . 81 ILE HN . 51338 1 378 . 1 . 1 81 81 ILE HA H 1 3.931 0 . 1 . . . . . 81 ILE HA . 51338 1 379 . 1 . 1 81 81 ILE C C 13 177.024 0 . 1 . . . . . 81 ILE CO . 51338 1 380 . 1 . 1 81 81 ILE CA C 13 62.583 0.136 . 1 . . . . . 81 ILE CA . 51338 1 381 . 1 . 1 81 81 ILE CB C 13 37.974 0.136 . 1 . . . . . 81 ILE CB . 51338 1 382 . 1 . 1 81 81 ILE N N 15 121.627 0 . 1 . . . . . 81 ILE N . 51338 1 383 . 1 . 1 82 82 LEU H H 1 8.154 0.003 . 1 . . . . . 82 LEU HN . 51338 1 384 . 1 . 1 82 82 LEU HA H 1 4.213 0 . 1 . . . . . 82 LEU HA . 51338 1 385 . 1 . 1 82 82 LEU C C 13 177.927 0.047 . 1 . . . . . 82 LEU CO . 51338 1 386 . 1 . 1 82 82 LEU CA C 13 56.312 0.268 . 1 . . . . . 82 LEU CA . 51338 1 387 . 1 . 1 82 82 LEU CB C 13 42.174 0.086 . 1 . . . . . 82 LEU CB . 51338 1 388 . 1 . 1 82 82 LEU N N 15 124.053 0 . 1 . . . . . 82 LEU N . 51338 1 389 . 1 . 1 83 83 ASP H H 1 8.213 0.008 . 1 . . . . . 83 ASP HN . 51338 1 390 . 1 . 1 83 83 ASP HA H 1 4.424 0 . 1 . . . . . 83 ASP HA . 51338 1 391 . 1 . 1 83 83 ASP C C 13 176.557 0.015 . 1 . . . . . 83 ASP CO . 51338 1 392 . 1 . 1 83 83 ASP CA C 13 55.295 0.133 . 1 . . . . . 83 ASP CA . 51338 1 393 . 1 . 1 83 83 ASP CB C 13 41.334 0.06 . 1 . . . . . 83 ASP CB . 51338 1 394 . 1 . 1 83 83 ASP N N 15 120.29 0.02 . 1 . . . . . 83 ASP N . 51338 1 395 . 1 . 1 84 84 ALA H H 1 8.028 0.005 . 1 . . . . . 84 ALA HN . 51338 1 396 . 1 . 1 84 84 ALA HA H 1 4.189 0 . 1 . . . . . 84 ALA HA . 51338 1 397 . 1 . 1 84 84 ALA C C 13 178.455 0.012 . 1 . . . . . 84 ALA CO . 51338 1 398 . 1 . 1 84 84 ALA CA C 13 53.273 0.09 . 1 . . . . . 84 ALA CA . 51338 1 399 . 1 . 1 84 84 ALA CB C 13 18.906 0.195 . 1 . . . . . 84 ALA CB . 51338 1 400 . 1 . 1 84 84 ALA N N 15 122.985 0.02 . 1 . . . . . 84 ALA N . 51338 1 401 . 1 . 1 85 85 VAL H H 1 8.018 0.003 . 1 . . . . . 85 VAL HN . 51338 1 402 . 1 . 1 85 85 VAL HA H 1 3.896 0 . 1 . . . . . 85 VAL HA . 51338 1 403 . 1 . 1 85 85 VAL C C 13 176.663 0.003 . 1 . . . . . 85 VAL CO . 51338 1 404 . 1 . 1 85 85 VAL CA C 13 63.436 0.2 . 1 . . . . . 85 VAL CA . 51338 1 405 . 1 . 1 85 85 VAL CB C 13 32.518 0.121 . 1 . . . . . 85 VAL CB . 51338 1 406 . 1 . 1 85 85 VAL N N 15 118.871 0.036 . 1 . . . . . 85 VAL N . 51338 1 407 . 1 . 1 86 86 ARG H H 1 8.25 0.008 . 1 . . . . . 86 ARG HN . 51338 1 408 . 1 . 1 86 86 ARG HA H 1 4.213 0 . 1 . . . . . 86 ARG HA . 51338 1 409 . 1 . 1 86 86 ARG C C 13 176.543 0.07 . 1 . . . . . 86 ARG CO . 51338 1 410 . 1 . 1 86 86 ARG CA C 13 56.674 0.2 . 1 . . . . . 86 ARG CA . 51338 1 411 . 1 . 1 86 86 ARG CB C 13 30.439 0.211 . 1 . . . . . 86 ARG CB . 51338 1 412 . 1 . 1 86 86 ARG N N 15 123.999 0 . 1 . . . . . 86 ARG N . 51338 1 413 . 1 . 1 87 87 ARG H H 1 8.349 0.003 . 1 . . . . . 87 ARG HN . 51338 1 414 . 1 . 1 87 87 ARG HA H 1 4.542 0 . 1 . . . . . 87 ARG HA . 51338 1 415 . 1 . 1 87 87 ARG C C 13 176.463 0.038 . 1 . . . . . 87 ARG CO . 51338 1 416 . 1 . 1 87 87 ARG CA C 13 57.073 0.275 . 1 . . . . . 87 ARG CA . 51338 1 417 . 1 . 1 87 87 ARG CB C 13 30.849 0.158 . 1 . . . . . 87 ARG CB . 51338 1 418 . 1 . 1 87 87 ARG N N 15 122.416 0.064 . 1 . . . . . 87 ARG N . 51338 1 419 . 1 . 1 88 88 VAL H H 1 8.23 0.003 . 1 . . . . . 88 VAL HN . 51338 1 420 . 1 . 1 88 88 VAL HA H 1 4.06 0 . 1 . . . . . 88 VAL HA . 51338 1 421 . 1 . 1 88 88 VAL C C 13 176.384 0.018 . 1 . . . . . 88 VAL CO . 51338 1 422 . 1 . 1 88 88 VAL CA C 13 62.77 0.168 . 1 . . . . . 88 VAL CA . 51338 1 423 . 1 . 1 88 88 VAL CB C 13 32.51 0.1 . 1 . . . . . 88 VAL CB . 51338 1 424 . 1 . 1 88 88 VAL N N 15 122.072 0.019 . 1 . . . . . 88 VAL N . 51338 1 425 . 1 . 1 89 89 GLU H H 1 8.599 0.004 . 1 . . . . . 89 GLU HN . 51338 1 426 . 1 . 1 89 89 GLU HA H 1 4.272 0 . 1 . . . . . 89 GLU HA . 51338 1 427 . 1 . 1 89 89 GLU C C 13 176.625 0.035 . 1 . . . . . 89 GLU CO . 51338 1 428 . 1 . 1 89 89 GLU CA C 13 56.916 0.179 . 1 . . . . . 89 GLU CA . 51338 1 429 . 1 . 1 89 89 GLU CB C 13 30.145 0.147 . 1 . . . . . 89 GLU CB . 51338 1 430 . 1 . 1 89 89 GLU N N 15 124.681 0.038 . 1 . . . . . 89 GLU N . 51338 1 431 . 1 . 1 90 90 THR H H 1 8.307 0.005 . 1 . . . . . 90 THR HN . 51338 1 432 . 1 . 1 90 90 THR HA H 1 4.248 0 . 1 . . . . . 90 THR HA . 51338 1 433 . 1 . 1 90 90 THR C C 13 174.366 0 . 1 . . . . . 90 THR CO . 51338 1 434 . 1 . 1 90 90 THR CA C 13 62.413 0.096 . 1 . . . . . 90 THR CA . 51338 1 435 . 1 . 1 90 90 THR CB C 13 69.965 0.126 . 1 . . . . . 90 THR CB . 51338 1 436 . 1 . 1 90 90 THR N N 15 116.026 0 . 1 . . . . . 90 THR N . 51338 1 437 . 1 . 1 91 91 THR H H 1 8.155 0.004 . 1 . . . . . 91 THR HN . 51338 1 438 . 1 . 1 91 91 THR HA H 1 4.248 0 . 1 . . . . . 91 THR HA . 51338 1 439 . 1 . 1 91 91 THR C C 13 173.858 0.009 . 1 . . . . . 91 THR CO . 51338 1 440 . 1 . 1 91 91 THR CA C 13 62.281 0.131 . 1 . . . . . 91 THR CA . 51338 1 441 . 1 . 1 91 91 THR CB C 13 69.916 0.266 . 1 . . . . . 91 THR CB . 51338 1 442 . 1 . 1 91 91 THR N N 15 116.989 0 . 1 . . . . . 91 THR N . 51338 1 443 . 1 . 1 92 92 TYR H H 1 8.284 0.006 . 1 . . . . . 92 TYR HN . 51338 1 444 . 1 . 1 92 92 TYR HA H 1 4.511 0.006 . 1 . . . . . 92 TYR HA . 51338 1 445 . 1 . 1 92 92 TYR C C 13 175.157 0.011 . 1 . . . . . 92 TYR CO . 51338 1 446 . 1 . 1 92 92 TYR CA C 13 58.093 0.537 . 1 . . . . . 92 TYR CA . 51338 1 447 . 1 . 1 92 92 TYR CB C 13 39.013 0.214 . 1 . . . . . 92 TYR CB . 51338 1 448 . 1 . 1 92 92 TYR N N 15 123.161 0.013 . 1 . . . . . 92 TYR N . 51338 1 449 . 1 . 1 93 93 ALA H H 1 8.231 0.004 . 1 . . . . . 93 ALA HN . 51338 1 450 . 1 . 1 93 93 ALA HA H 1 4.198 0.028 . 1 . . . . . 93 ALA HA . 51338 1 451 . 1 . 1 93 93 ALA C C 13 176.607 0.053 . 1 . . . . . 93 ALA CO . 51338 1 452 . 1 . 1 93 93 ALA CA C 13 52.126 0.187 . 1 . . . . . 93 ALA CA . 51338 1 453 . 1 . 1 93 93 ALA CB C 13 19.468 0.097 . 1 . . . . . 93 ALA CB . 51338 1 454 . 1 . 1 93 93 ALA N N 15 126.796 0.028 . 1 . . . . . 93 ALA N . 51338 1 455 . 1 . 1 94 94 ALA H H 1 8.272 0.005 . 1 . . . . . 94 ALA HN . 51338 1 456 . 1 . 1 94 94 ALA HA H 1 4.232 0.006 . 1 . . . . . 94 ALA HA . 51338 1 457 . 1 . 1 94 94 ALA C C 13 176.619 0.088 . 1 . . . . . 94 ALA CO . 51338 1 458 . 1 . 1 94 94 ALA CB C 13 19.373 0.002 . 1 . . . . . 94 ALA CB . 51338 1 459 . 1 . 1 94 94 ALA N N 15 124.588 0 . 1 . . . . . 94 ALA N . 51338 1 460 . 1 . 1 95 95 ASP H H 1 7.955 0.004 . 1 . . . . . 95 ASP HN . 51338 1 461 . 1 . 1 95 95 ASP HA H 1 4.272 0 . 1 . . . . . 95 ASP HA . 51338 1 462 . 1 . 1 95 95 ASP C C 13 181.025 0 . 1 . . . . . 95 ASP CO . 51338 1 463 . 1 . 1 95 95 ASP CA C 13 55.742 0.005 . 1 . . . . . 95 ASP CA . 51338 1 464 . 1 . 1 95 95 ASP CB C 13 42.036 0 . 1 . . . . . 95 ASP CB . 51338 1 465 . 1 . 1 95 95 ASP N N 15 125.259 0.021 . 1 . . . . . 95 ASP N . 51338 1 stop_ save_