data_27354 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27354 _Entry.Title ; 1H, 13C, and 15N Chemical Shift Assignments for the Thermus thermophilus HB8 TTHA1718 protein in sf9 cells by in-cell NMR spectroscopy ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-01-10 _Entry.Accession_date 2018-01-10 _Entry.Last_release_date 2018-01-11 _Entry.Original_release_date 2018-01-11 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.6.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Yutaka Ito . . . . 27354 2 Teppei Ikeya . . . . 27354 3 Takashi Tanaka . . . . 27354 4 Hajime Kamoshida . . . . 27354 5 Masaki Mishima . . . . 27354 6 Masahiro Shirakawa . . . . 27354 7 Peter Guentert . . . . 27354 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Tokyo Metroplitan University' . 27354 2 . 'Goethe University Frankfurt' . 27354 3 . 'ETH Zurich' . 27354 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27354 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 89 27354 '15N chemical shifts' 56 27354 '1H chemical shifts' 287 27354 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2020-05-29 . original BMRB . 27354 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27354 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 30938016 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; High-Resolution Protein 3D Structure Determination in Living Eukaryotic Cells ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Angew. Chem. Int. Ed. Engl.' _Citation.Journal_name_full 'Angewandte Chemie (International ed. in English)' _Citation.Journal_volume 58 _Citation.Journal_issue 22 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1521-3773 _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 7284 _Citation.Page_last 7288 _Citation.Year 2019 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Takashi Tanaka T. . . . 27354 1 2 Teppei Ikeya T. . . . 27354 1 3 Hajime Kamoshida H. . . . 27354 1 4 Yusuke Suemoto Y. . . . 27354 1 5 Masaki Mishima M. . . . 27354 1 6 Masahiro Shirakawa M. . . . 27354 1 7 Peter Guntert P. . . . 27354 1 8 Yutaka Ito Y. . . . 27354 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'in-cell NMR' 27354 1 'protein structure determination' 27354 1 'sf9 cell' 27354 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27354 _Assembly.ID 1 _Assembly.Name 'the Thermus thermophilus HB8 TTHA1718 protein' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 7041.32 _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 'the Thermus thermophilus HB8 TTHA1718 protein' 1 $TTHA1718 A . yes native no no . . . 27354 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 2ROE . . 'solution NMR' . 'Solution structure of TTHA1718 in vitro' . 27354 1 yes PDB 2ROG . . 'solution NMR' . 'Solution structure of TTHA1718 in E.coli cells' . 27354 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_TTHA1718 _Entity.Sf_category entity _Entity.Sf_framecode TTHA1718 _Entity.Entry_ID 27354 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name TTHA1718 _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 ; MLKLKVEGMTCNHCVMAVTK ALKKVPGVEKVEVSLEKGEA LVEGTADPKALVQAVEEEGY KAEVLA ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 66 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _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_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID . yes BMRB 11035 . TTHA1718 . . . . . . . . . . . . . . 27354 1 . yes BMRB 11037 . TTHA1718 . . . . . . . . . . . . . . 27354 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'a putative metal-binding protein' 27354 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MET . 27354 1 2 . LEU . 27354 1 3 . LYS . 27354 1 4 . LEU . 27354 1 5 . LYS . 27354 1 6 . VAL . 27354 1 7 . GLU . 27354 1 8 . GLY . 27354 1 9 . MET . 27354 1 10 . THR . 27354 1 11 . CYS . 27354 1 12 . ASN . 27354 1 13 . HIS . 27354 1 14 . CYS . 27354 1 15 . VAL . 27354 1 16 . MET . 27354 1 17 . ALA . 27354 1 18 . VAL . 27354 1 19 . THR . 27354 1 20 . LYS . 27354 1 21 . ALA . 27354 1 22 . LEU . 27354 1 23 . LYS . 27354 1 24 . LYS . 27354 1 25 . VAL . 27354 1 26 . PRO . 27354 1 27 . GLY . 27354 1 28 . VAL . 27354 1 29 . GLU . 27354 1 30 . LYS . 27354 1 31 . VAL . 27354 1 32 . GLU . 27354 1 33 . VAL . 27354 1 34 . SER . 27354 1 35 . LEU . 27354 1 36 . GLU . 27354 1 37 . LYS . 27354 1 38 . GLY . 27354 1 39 . GLU . 27354 1 40 . ALA . 27354 1 41 . LEU . 27354 1 42 . VAL . 27354 1 43 . GLU . 27354 1 44 . GLY . 27354 1 45 . THR . 27354 1 46 . ALA . 27354 1 47 . ASP . 27354 1 48 . PRO . 27354 1 49 . LYS . 27354 1 50 . ALA . 27354 1 51 . LEU . 27354 1 52 . VAL . 27354 1 53 . GLN . 27354 1 54 . ALA . 27354 1 55 . VAL . 27354 1 56 . GLU . 27354 1 57 . GLU . 27354 1 58 . GLU . 27354 1 59 . GLY . 27354 1 60 . TYR . 27354 1 61 . LYS . 27354 1 62 . ALA . 27354 1 63 . GLU . 27354 1 64 . VAL . 27354 1 65 . LEU . 27354 1 66 . ALA . 27354 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 27354 1 . LEU 2 2 27354 1 . LYS 3 3 27354 1 . LEU 4 4 27354 1 . LYS 5 5 27354 1 . VAL 6 6 27354 1 . GLU 7 7 27354 1 . GLY 8 8 27354 1 . MET 9 9 27354 1 . THR 10 10 27354 1 . CYS 11 11 27354 1 . ASN 12 12 27354 1 . HIS 13 13 27354 1 . CYS 14 14 27354 1 . VAL 15 15 27354 1 . MET 16 16 27354 1 . ALA 17 17 27354 1 . VAL 18 18 27354 1 . THR 19 19 27354 1 . LYS 20 20 27354 1 . ALA 21 21 27354 1 . LEU 22 22 27354 1 . LYS 23 23 27354 1 . LYS 24 24 27354 1 . VAL 25 25 27354 1 . PRO 26 26 27354 1 . GLY 27 27 27354 1 . VAL 28 28 27354 1 . GLU 29 29 27354 1 . LYS 30 30 27354 1 . VAL 31 31 27354 1 . GLU 32 32 27354 1 . VAL 33 33 27354 1 . SER 34 34 27354 1 . LEU 35 35 27354 1 . GLU 36 36 27354 1 . LYS 37 37 27354 1 . GLY 38 38 27354 1 . GLU 39 39 27354 1 . ALA 40 40 27354 1 . LEU 41 41 27354 1 . VAL 42 42 27354 1 . GLU 43 43 27354 1 . GLY 44 44 27354 1 . THR 45 45 27354 1 . ALA 46 46 27354 1 . ASP 47 47 27354 1 . PRO 48 48 27354 1 . LYS 49 49 27354 1 . ALA 50 50 27354 1 . LEU 51 51 27354 1 . VAL 52 52 27354 1 . GLN 53 53 27354 1 . ALA 54 54 27354 1 . VAL 55 55 27354 1 . GLU 56 56 27354 1 . GLU 57 57 27354 1 . GLU 58 58 27354 1 . GLY 59 59 27354 1 . TYR 60 60 27354 1 . LYS 61 61 27354 1 . ALA 62 62 27354 1 . GLU 63 63 27354 1 . VAL 64 64 27354 1 . LEU 65 65 27354 1 . ALA 66 66 27354 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 27354 _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 $TTHA1718 . 274 organism . 'Thermus thermophilus' 'Thermus thermophilus' . . Bacteria . Thermus thermophilus HB8 . . . . . . . . . . . . 27354 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 27354 _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 $TTHA1718 . 'recombinant technology' 'Spodoptera frugiperda' . . . Spodoptera frugiperda . . . baculovirus . . pFastBac . . . 27354 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27354 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 TTHA1718 '[U-100% 15N]' . . 1 $TTHA1718 . . 50 . . uM 12 . . . 27354 1 2 TTHA1718 '[U-100% 13C; U-100% 15N]' . . 1 $TTHA1718 . . 50 . . uM 12 . . . 27354 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 27354 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pressure 1 . atm 27354 1 temperature 300 . K 27354 1 stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 27354 _Software.ID 1 _Software.Type . _Software.Name CYANA _Software.Version 3.98 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 27354 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'data analysis' 27354 1 stop_ save_ save_AZARA _Software.Sf_category software _Software.Sf_framecode AZARA _Software.Entry_ID 27354 _Software.ID 2 _Software.Type . _Software.Name AZARA _Software.Version 2.8.1 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Boucher . . 27354 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . processing 27354 2 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 27354 _Software.ID 3 _Software.Type . _Software.Name TOPSPIN _Software.Version 3.0 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 27354 3 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . collection 27354 3 stop_ save_ save_Analysis _Software.Sf_category software _Software.Sf_framecode Analysis _Software.Entry_ID 27354 _Software.ID 4 _Software.Type . _Software.Name Analysis _Software.Version 2.4.2 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 27354 4 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 27354 4 stop_ save_ save_TALOS-N _Software.Sf_category software _Software.Sf_framecode TALOS-N _Software.Entry_ID 27354 _Software.ID 5 _Software.Type . _Software.Name TALOS-N _Software.Version 4.12 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Cornilescu, Delaglio and Bax' . . 27354 5 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'data analysis' 27354 5 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 27354 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AvanceIII _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 27354 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker AvanceIII . 600 . . . 27354 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 27354 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27354 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27354 1 3 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27354 1 4 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27354 1 5 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27354 1 6 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27354 1 7 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27354 1 8 '3D HBHA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27354 1 9 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27354 1 10 '3D 1H-13C NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27354 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 27354 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 27354 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 27354 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 27354 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 27354 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 27354 1 3 '3D HNCO' . . . 27354 1 9 '3D 1H-15N NOESY' . . . 27354 1 10 '3D 1H-13C NOESY' . . . 27354 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 4 $Analysis . . 27354 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 1 1 MET HA H 1 4.288 0.009 . 1 . . . . . 1 MET HA . 27354 1 2 . 1 . 1 1 1 MET HB2 H 1 2.445 0.000 . 1 . . . . . 1 MET HB2 . 27354 1 3 . 1 . 1 1 1 MET HB3 H 1 2.156 0.000 . 1 . . . . . 1 MET HB3 . 27354 1 4 . 1 . 1 1 1 MET C C 13 171.318 0.000 . 1 . . . . . 1 MET C . 27354 1 5 . 1 . 1 2 2 LEU H H 1 8.919 0.023 . 1 . . . . . 2 LEU H . 27354 1 6 . 1 . 1 2 2 LEU HA H 1 4.643 0.008 . 1 . . . . . 2 LEU HA . 27354 1 7 . 1 . 1 2 2 LEU HB2 H 1 1.667 0.042 . 2 . . . . . 2 LEU QB . 27354 1 8 . 1 . 1 2 2 LEU HB3 H 1 1.667 0.042 . 2 . . . . . 2 LEU QB . 27354 1 9 . 1 . 1 2 2 LEU HD21 H 1 0.854 0.025 . 2 . . . . . 2 LEU QD2 . 27354 1 10 . 1 . 1 2 2 LEU HD22 H 1 0.854 0.025 . 2 . . . . . 2 LEU QD2 . 27354 1 11 . 1 . 1 2 2 LEU HD23 H 1 0.854 0.025 . 2 . . . . . 2 LEU QD2 . 27354 1 12 . 1 . 1 2 2 LEU C C 13 173.860 0.000 . 1 . . . . . 2 LEU C . 27354 1 13 . 1 . 1 2 2 LEU CD2 C 13 25.071 0.239 . 1 . . . . . 2 LEU CD2 . 27354 1 14 . 1 . 1 2 2 LEU N N 15 129.126 0.215 . 1 . . . . . 2 LEU N . 27354 1 15 . 1 . 1 3 3 LYS H H 1 8.913 0.032 . 1 . . . . . 3 LYS H . 27354 1 16 . 1 . 1 3 3 LYS HA H 1 5.175 0.000 . 1 . . . . . 3 LYS HA . 27354 1 17 . 1 . 1 3 3 LYS HB2 H 1 1.780 0.000 . 2 . . . . . 3 LYS QB . 27354 1 18 . 1 . 1 3 3 LYS HB3 H 1 1.780 0.000 . 2 . . . . . 3 LYS QB . 27354 1 19 . 1 . 1 3 3 LYS C C 13 174.306 0.000 . 1 . . . . . 3 LYS C . 27354 1 20 . 1 . 1 3 3 LYS N N 15 126.402 0.151 . 1 . . . . . 3 LYS N . 27354 1 21 . 1 . 1 4 4 LEU H H 1 9.291 0.014 . 1 . . . . . 4 LEU H . 27354 1 22 . 1 . 1 4 4 LEU HA H 1 5.202 0.024 . 1 . . . . . 4 LEU HA . 27354 1 23 . 1 . 1 4 4 LEU HB2 H 1 1.377 0.026 . 2 . . . . . 4 LEU QB . 27354 1 24 . 1 . 1 4 4 LEU HB3 H 1 1.377 0.026 . 2 . . . . . 4 LEU QB . 27354 1 25 . 1 . 1 4 4 LEU HD11 H 1 0.643 0.021 . 2 . . . . . 4 LEU QD1 . 27354 1 26 . 1 . 1 4 4 LEU HD12 H 1 0.643 0.021 . 2 . . . . . 4 LEU QD1 . 27354 1 27 . 1 . 1 4 4 LEU HD13 H 1 0.643 0.021 . 2 . . . . . 4 LEU QD1 . 27354 1 28 . 1 . 1 4 4 LEU C C 13 176.440 0.000 . 1 . . . . . 4 LEU C . 27354 1 29 . 1 . 1 4 4 LEU CD1 C 13 25.631 0.181 . 1 . . . . . 4 LEU CD1 . 27354 1 30 . 1 . 1 4 4 LEU N N 15 125.230 0.090 . 1 . . . . . 4 LEU N . 27354 1 31 . 1 . 1 5 5 LYS H H 1 9.128 0.020 . 1 . . . . . 5 LYS H . 27354 1 32 . 1 . 1 5 5 LYS HA H 1 4.993 0.026 . 1 . . . . . 5 LYS HA . 27354 1 33 . 1 . 1 5 5 LYS HB2 H 1 1.837 0.015 . 2 . . . . . 5 LYS QB . 27354 1 34 . 1 . 1 5 5 LYS HB3 H 1 1.837 0.015 . 2 . . . . . 5 LYS QB . 27354 1 35 . 1 . 1 5 5 LYS C C 13 175.697 0.000 . 1 . . . . . 5 LYS C . 27354 1 36 . 1 . 1 5 5 LYS N N 15 126.460 0.229 . 1 . . . . . 5 LYS N . 27354 1 37 . 1 . 1 6 6 VAL H H 1 8.361 0.028 . 1 . . . . . 6 VAL H . 27354 1 38 . 1 . 1 6 6 VAL HA H 1 4.659 0.015 . 1 . . . . . 6 VAL HA . 27354 1 39 . 1 . 1 6 6 VAL HB H 1 1.469 0.051 . 1 . . . . . 6 VAL HB . 27354 1 40 . 1 . 1 6 6 VAL HG11 H 1 0.697 0.032 . 2 . . . . . 6 VAL QG1 . 27354 1 41 . 1 . 1 6 6 VAL HG12 H 1 0.697 0.032 . 2 . . . . . 6 VAL QG1 . 27354 1 42 . 1 . 1 6 6 VAL HG13 H 1 0.697 0.032 . 2 . . . . . 6 VAL QG1 . 27354 1 43 . 1 . 1 6 6 VAL HG21 H 1 0.812 0.025 . 2 . . . . . 6 VAL QG2 . 27354 1 44 . 1 . 1 6 6 VAL HG22 H 1 0.812 0.025 . 2 . . . . . 6 VAL QG2 . 27354 1 45 . 1 . 1 6 6 VAL HG23 H 1 0.812 0.025 . 2 . . . . . 6 VAL QG2 . 27354 1 46 . 1 . 1 6 6 VAL C C 13 175.385 0.000 . 1 . . . . . 6 VAL C . 27354 1 47 . 1 . 1 6 6 VAL CG1 C 13 20.722 0.278 . 1 . . . . . 6 VAL CG1 . 27354 1 48 . 1 . 1 6 6 VAL CG2 C 13 21.415 0.230 . 1 . . . . . 6 VAL CG2 . 27354 1 49 . 1 . 1 6 6 VAL N N 15 128.453 0.132 . 1 . . . . . 6 VAL N . 27354 1 50 . 1 . 1 7 7 GLU H H 1 9.294 0.019 . 1 . . . . . 7 GLU H . 27354 1 51 . 1 . 1 7 7 GLU HA H 1 4.693 0.012 . 1 . . . . . 7 GLU HA . 27354 1 52 . 1 . 1 7 7 GLU C C 13 176.154 0.000 . 1 . . . . . 7 GLU C . 27354 1 53 . 1 . 1 7 7 GLU N N 15 129.959 0.186 . 1 . . . . . 7 GLU N . 27354 1 54 . 1 . 1 8 8 GLY H H 1 8.619 0.023 . 1 . . . . . 8 GLY H . 27354 1 55 . 1 . 1 8 8 GLY HA2 H 1 4.715 0.010 . 2 . . . . . 8 GLY QA . 27354 1 56 . 1 . 1 8 8 GLY HA3 H 1 4.715 0.010 . 2 . . . . . 8 GLY QA . 27354 1 57 . 1 . 1 8 8 GLY C C 13 175.070 0.000 . 1 . . . . . 8 GLY C . 27354 1 58 . 1 . 1 8 8 GLY N N 15 111.353 0.224 . 1 . . . . . 8 GLY N . 27354 1 59 . 1 . 1 9 9 MET H H 1 9.038 0.023 . 1 . . . . . 9 MET H . 27354 1 60 . 1 . 1 9 9 MET N N 15 121.938 0.174 . 1 . . . . . 9 MET N . 27354 1 61 . 1 . 1 10 10 THR HG21 H 1 1.164 0.025 . 1 . . . . . 10 THR QG2 . 27354 1 62 . 1 . 1 10 10 THR HG22 H 1 1.164 0.025 . 1 . . . . . 10 THR QG2 . 27354 1 63 . 1 . 1 10 10 THR HG23 H 1 1.164 0.025 . 1 . . . . . 10 THR QG2 . 27354 1 64 . 1 . 1 10 10 THR CG2 C 13 21.564 0.290 . 1 . . . . . 10 THR CG2 . 27354 1 65 . 1 . 1 14 14 CYS C C 13 177.669 0.000 . 1 . . . . . 14 CYS C . 27354 1 66 . 1 . 1 15 15 VAL H H 1 7.101 0.022 . 1 . . . . . 15 VAL H . 27354 1 67 . 1 . 1 15 15 VAL HG11 H 1 1.044 0.030 . 2 . . . . . 15 VAL QG1 . 27354 1 68 . 1 . 1 15 15 VAL HG12 H 1 1.044 0.030 . 2 . . . . . 15 VAL QG1 . 27354 1 69 . 1 . 1 15 15 VAL HG13 H 1 1.044 0.030 . 2 . . . . . 15 VAL QG1 . 27354 1 70 . 1 . 1 15 15 VAL HG21 H 1 0.801 0.028 . 2 . . . . . 15 VAL QG2 . 27354 1 71 . 1 . 1 15 15 VAL HG22 H 1 0.801 0.028 . 2 . . . . . 15 VAL QG2 . 27354 1 72 . 1 . 1 15 15 VAL HG23 H 1 0.801 0.028 . 2 . . . . . 15 VAL QG2 . 27354 1 73 . 1 . 1 15 15 VAL CG1 C 13 23.937 0.289 . 1 . . . . . 15 VAL CG1 . 27354 1 74 . 1 . 1 15 15 VAL CG2 C 13 20.732 0.311 . 1 . . . . . 15 VAL CG2 . 27354 1 75 . 1 . 1 15 15 VAL N N 15 119.488 0.263 . 1 . . . . . 15 VAL N . 27354 1 76 . 1 . 1 16 16 MET H H 1 8.317 0.028 . 1 . . . . . 16 MET H . 27354 1 77 . 1 . 1 16 16 MET N N 15 124.138 0.246 . 1 . . . . . 16 MET N . 27354 1 78 . 1 . 1 17 17 ALA HB1 H 1 1.567 0.029 . 1 . . . . . 17 ALA QB . 27354 1 79 . 1 . 1 17 17 ALA HB2 H 1 1.567 0.029 . 1 . . . . . 17 ALA QB . 27354 1 80 . 1 . 1 17 17 ALA HB3 H 1 1.567 0.029 . 1 . . . . . 17 ALA QB . 27354 1 81 . 1 . 1 17 17 ALA CB C 13 18.793 0.272 . 1 . . . . . 17 ALA CB . 27354 1 82 . 1 . 1 18 18 VAL HB H 1 2.009 0.025 . 1 . . . . . 18 VAL HB . 27354 1 83 . 1 . 1 18 18 VAL HG11 H 1 0.431 0.026 . 2 . . . . . 18 VAL QG1 . 27354 1 84 . 1 . 1 18 18 VAL HG12 H 1 0.431 0.026 . 2 . . . . . 18 VAL QG1 . 27354 1 85 . 1 . 1 18 18 VAL HG13 H 1 0.431 0.026 . 2 . . . . . 18 VAL QG1 . 27354 1 86 . 1 . 1 18 18 VAL HG21 H 1 0.697 0.029 . 2 . . . . . 18 VAL QG2 . 27354 1 87 . 1 . 1 18 18 VAL HG22 H 1 0.697 0.029 . 2 . . . . . 18 VAL QG2 . 27354 1 88 . 1 . 1 18 18 VAL HG23 H 1 0.697 0.029 . 2 . . . . . 18 VAL QG2 . 27354 1 89 . 1 . 1 18 18 VAL C C 13 176.709 0.000 . 1 . . . . . 18 VAL C . 27354 1 90 . 1 . 1 18 18 VAL CG1 C 13 24.294 0.239 . 1 . . . . . 18 VAL CG1 . 27354 1 91 . 1 . 1 18 18 VAL CG2 C 13 21.505 0.214 . 1 . . . . . 18 VAL CG2 . 27354 1 92 . 1 . 1 19 19 THR H H 1 8.205 0.024 . 1 . . . . . 19 THR H . 27354 1 93 . 1 . 1 19 19 THR HA H 1 3.453 0.041 . 1 . . . . . 19 THR HA . 27354 1 94 . 1 . 1 19 19 THR HG21 H 1 1.091 0.034 . 1 . . . . . 19 THR QG2 . 27354 1 95 . 1 . 1 19 19 THR HG22 H 1 1.091 0.034 . 1 . . . . . 19 THR QG2 . 27354 1 96 . 1 . 1 19 19 THR HG23 H 1 1.091 0.034 . 1 . . . . . 19 THR QG2 . 27354 1 97 . 1 . 1 19 19 THR C C 13 175.175 0.000 . 1 . . . . . 19 THR C . 27354 1 98 . 1 . 1 19 19 THR CG2 C 13 20.837 0.172 . 1 . . . . . 19 THR CG2 . 27354 1 99 . 1 . 1 19 19 THR N N 15 117.887 0.318 . 1 . . . . . 19 THR N . 27354 1 100 . 1 . 1 20 20 LYS H H 1 8.061 0.020 . 1 . . . . . 20 LYS H . 27354 1 101 . 1 . 1 20 20 LYS HA H 1 4.082 0.000 . 1 . . . . . 20 LYS HA . 27354 1 102 . 1 . 1 20 20 LYS HB2 H 1 1.724 0.000 . 2 . . . . . 20 LYS QB . 27354 1 103 . 1 . 1 20 20 LYS HB3 H 1 1.724 0.000 . 2 . . . . . 20 LYS QB . 27354 1 104 . 1 . 1 20 20 LYS C C 13 178.342 0.000 . 1 . . . . . 20 LYS C . 27354 1 105 . 1 . 1 20 20 LYS N N 15 121.423 0.292 . 1 . . . . . 20 LYS N . 27354 1 106 . 1 . 1 21 21 ALA H H 1 7.718 0.017 . 1 . . . . . 21 ALA H . 27354 1 107 . 1 . 1 21 21 ALA HA H 1 4.040 0.025 . 1 . . . . . 21 ALA HA . 27354 1 108 . 1 . 1 21 21 ALA HB1 H 1 1.367 0.030 . 1 . . . . . 21 ALA QB . 27354 1 109 . 1 . 1 21 21 ALA HB2 H 1 1.367 0.030 . 1 . . . . . 21 ALA QB . 27354 1 110 . 1 . 1 21 21 ALA HB3 H 1 1.367 0.030 . 1 . . . . . 21 ALA QB . 27354 1 111 . 1 . 1 21 21 ALA C C 13 180.036 0.000 . 1 . . . . . 21 ALA C . 27354 1 112 . 1 . 1 21 21 ALA CB C 13 18.461 0.237 . 1 . . . . . 21 ALA CB . 27354 1 113 . 1 . 1 21 21 ALA N N 15 121.941 0.109 . 1 . . . . . 21 ALA N . 27354 1 114 . 1 . 1 22 22 LEU H H 1 7.858 0.023 . 1 . . . . . 22 LEU H . 27354 1 115 . 1 . 1 22 22 LEU HA H 1 3.964 0.045 . 1 . . . . . 22 LEU HA . 27354 1 116 . 1 . 1 22 22 LEU HB2 H 1 1.748 0.030 . 2 . . . . . 22 LEU QB . 27354 1 117 . 1 . 1 22 22 LEU HB3 H 1 1.748 0.030 . 2 . . . . . 22 LEU QB . 27354 1 118 . 1 . 1 22 22 LEU HD11 H 1 0.419 0.031 . 2 . . . . . 22 LEU QD1 . 27354 1 119 . 1 . 1 22 22 LEU HD12 H 1 0.419 0.031 . 2 . . . . . 22 LEU QD1 . 27354 1 120 . 1 . 1 22 22 LEU HD13 H 1 0.419 0.031 . 2 . . . . . 22 LEU QD1 . 27354 1 121 . 1 . 1 22 22 LEU HD21 H 1 0.716 0.026 . 2 . . . . . 22 LEU QD2 . 27354 1 122 . 1 . 1 22 22 LEU HD22 H 1 0.716 0.026 . 2 . . . . . 22 LEU QD2 . 27354 1 123 . 1 . 1 22 22 LEU HD23 H 1 0.716 0.026 . 2 . . . . . 22 LEU QD2 . 27354 1 124 . 1 . 1 22 22 LEU C C 13 178.251 0.000 . 1 . . . . . 22 LEU C . 27354 1 125 . 1 . 1 22 22 LEU CD1 C 13 26.753 0.250 . 1 . . . . . 22 LEU CD1 . 27354 1 126 . 1 . 1 22 22 LEU CD2 C 13 25.235 0.146 . 1 . . . . . 22 LEU CD2 . 27354 1 127 . 1 . 1 22 22 LEU N N 15 117.611 0.212 . 1 . . . . . 22 LEU N . 27354 1 128 . 1 . 1 23 23 LYS H H 1 7.962 0.018 . 1 . . . . . 23 LYS H . 27354 1 129 . 1 . 1 23 23 LYS HB2 H 1 1.867 0.008 . 1 . . . . . 23 LYS HB2 . 27354 1 130 . 1 . 1 23 23 LYS HB3 H 1 1.699 0.042 . 1 . . . . . 23 LYS HB3 . 27354 1 131 . 1 . 1 23 23 LYS C C 13 177.186 0.000 . 1 . . . . . 23 LYS C . 27354 1 132 . 1 . 1 23 23 LYS N N 15 116.462 0.260 . 1 . . . . . 23 LYS N . 27354 1 133 . 1 . 1 24 24 LYS H H 1 6.978 0.031 . 1 . . . . . 24 LYS H . 27354 1 134 . 1 . 1 24 24 LYS HA H 1 4.215 0.000 . 1 . . . . . 24 LYS HA . 27354 1 135 . 1 . 1 24 24 LYS HB2 H 1 1.864 0.010 . 2 . . . . . 24 LYS QB . 27354 1 136 . 1 . 1 24 24 LYS HB3 H 1 1.864 0.010 . 2 . . . . . 24 LYS QB . 27354 1 137 . 1 . 1 24 24 LYS C C 13 176.745 0.000 . 1 . . . . . 24 LYS C . 27354 1 138 . 1 . 1 24 24 LYS N N 15 116.638 0.147 . 1 . . . . . 24 LYS N . 27354 1 139 . 1 . 1 25 25 VAL H H 1 7.448 0.015 . 1 . . . . . 25 VAL H . 27354 1 140 . 1 . 1 25 25 VAL HG11 H 1 0.991 0.032 . 2 . . . . . 25 VAL QG1 . 27354 1 141 . 1 . 1 25 25 VAL HG12 H 1 0.991 0.032 . 2 . . . . . 25 VAL QG1 . 27354 1 142 . 1 . 1 25 25 VAL HG13 H 1 0.991 0.032 . 2 . . . . . 25 VAL QG1 . 27354 1 143 . 1 . 1 25 25 VAL HG21 H 1 0.898 0.027 . 2 . . . . . 25 VAL QG2 . 27354 1 144 . 1 . 1 25 25 VAL HG22 H 1 0.898 0.027 . 2 . . . . . 25 VAL QG2 . 27354 1 145 . 1 . 1 25 25 VAL HG23 H 1 0.898 0.027 . 2 . . . . . 25 VAL QG2 . 27354 1 146 . 1 . 1 25 25 VAL CG1 C 13 23.229 0.154 . 1 . . . . . 25 VAL CG1 . 27354 1 147 . 1 . 1 25 25 VAL CG2 C 13 21.031 0.297 . 1 . . . . . 25 VAL CG2 . 27354 1 148 . 1 . 1 25 25 VAL N N 15 127.070 0.168 . 1 . . . . . 25 VAL N . 27354 1 149 . 1 . 1 26 26 PRO HA H 1 4.213 0.005 . 1 . . . . . 26 PRO HA . 27354 1 150 . 1 . 1 26 26 PRO C C 13 176.665 0.000 . 1 . . . . . 26 PRO C . 27354 1 151 . 1 . 1 27 27 GLY H H 1 8.482 0.028 . 1 . . . . . 27 GLY H . 27354 1 152 . 1 . 1 27 27 GLY HA2 H 1 4.192 0.023 . 1 . . . . . 27 GLY HA2 . 27354 1 153 . 1 . 1 27 27 GLY HA3 H 1 3.568 0.023 . 1 . . . . . 27 GLY HA3 . 27354 1 154 . 1 . 1 27 27 GLY C C 13 175.163 0.000 . 1 . . . . . 27 GLY C . 27354 1 155 . 1 . 1 27 27 GLY N N 15 112.498 0.198 . 1 . . . . . 27 GLY N . 27354 1 156 . 1 . 1 28 28 VAL H H 1 7.559 0.023 . 1 . . . . . 28 VAL H . 27354 1 157 . 1 . 1 28 28 VAL HA H 1 3.592 0.031 . 1 . . . . . 28 VAL HA . 27354 1 158 . 1 . 1 28 28 VAL HB H 1 2.198 0.056 . 1 . . . . . 28 VAL HB . 27354 1 159 . 1 . 1 28 28 VAL HG11 H 1 0.695 0.021 . 2 . . . . . 28 VAL QG1 . 27354 1 160 . 1 . 1 28 28 VAL HG12 H 1 0.695 0.021 . 2 . . . . . 28 VAL QG1 . 27354 1 161 . 1 . 1 28 28 VAL HG13 H 1 0.695 0.021 . 2 . . . . . 28 VAL QG1 . 27354 1 162 . 1 . 1 28 28 VAL HG21 H 1 0.855 0.031 . 2 . . . . . 28 VAL QG2 . 27354 1 163 . 1 . 1 28 28 VAL HG22 H 1 0.855 0.031 . 2 . . . . . 28 VAL QG2 . 27354 1 164 . 1 . 1 28 28 VAL HG23 H 1 0.855 0.031 . 2 . . . . . 28 VAL QG2 . 27354 1 165 . 1 . 1 28 28 VAL C C 13 175.986 0.000 . 1 . . . . . 28 VAL C . 27354 1 166 . 1 . 1 28 28 VAL CG1 C 13 22.609 0.238 . 1 . . . . . 28 VAL CG1 . 27354 1 167 . 1 . 1 28 28 VAL CG2 C 13 25.097 0.236 . 1 . . . . . 28 VAL CG2 . 27354 1 168 . 1 . 1 28 28 VAL N N 15 123.184 0.212 . 1 . . . . . 28 VAL N . 27354 1 169 . 1 . 1 29 29 GLU H H 1 9.098 0.023 . 1 . . . . . 29 GLU H . 27354 1 170 . 1 . 1 29 29 GLU HA H 1 4.465 0.054 . 1 . . . . . 29 GLU HA . 27354 1 171 . 1 . 1 29 29 GLU C C 13 176.224 0.000 . 1 . . . . . 29 GLU C . 27354 1 172 . 1 . 1 29 29 GLU N N 15 130.307 0.151 . 1 . . . . . 29 GLU N . 27354 1 173 . 1 . 1 30 30 LYS H H 1 7.614 0.028 . 1 . . . . . 30 LYS H . 27354 1 174 . 1 . 1 30 30 LYS HA H 1 4.498 0.038 . 1 . . . . . 30 LYS HA . 27354 1 175 . 1 . 1 30 30 LYS HB2 H 1 1.691 0.024 . 2 . . . . . 30 LYS QB . 27354 1 176 . 1 . 1 30 30 LYS HB3 H 1 1.691 0.024 . 2 . . . . . 30 LYS QB . 27354 1 177 . 1 . 1 30 30 LYS C C 13 173.866 0.000 . 1 . . . . . 30 LYS C . 27354 1 178 . 1 . 1 30 30 LYS N N 15 119.982 0.173 . 1 . . . . . 30 LYS N . 27354 1 179 . 1 . 1 31 31 VAL H H 1 8.483 0.019 . 1 . . . . . 31 VAL H . 27354 1 180 . 1 . 1 31 31 VAL HA H 1 5.059 0.029 . 1 . . . . . 31 VAL HA . 27354 1 181 . 1 . 1 31 31 VAL HB H 1 1.896 0.026 . 1 . . . . . 31 VAL HB . 27354 1 182 . 1 . 1 31 31 VAL HG11 H 1 0.827 0.032 . 2 . . . . . 31 VAL QG1 . 27354 1 183 . 1 . 1 31 31 VAL HG12 H 1 0.827 0.032 . 2 . . . . . 31 VAL QG1 . 27354 1 184 . 1 . 1 31 31 VAL HG13 H 1 0.827 0.032 . 2 . . . . . 31 VAL QG1 . 27354 1 185 . 1 . 1 31 31 VAL HG21 H 1 0.879 0.027 . 2 . . . . . 31 VAL QG2 . 27354 1 186 . 1 . 1 31 31 VAL HG22 H 1 0.879 0.027 . 2 . . . . . 31 VAL QG2 . 27354 1 187 . 1 . 1 31 31 VAL HG23 H 1 0.879 0.027 . 2 . . . . . 31 VAL QG2 . 27354 1 188 . 1 . 1 31 31 VAL C C 13 173.945 0.000 . 1 . . . . . 31 VAL C . 27354 1 189 . 1 . 1 31 31 VAL CG1 C 13 23.264 0.209 . 1 . . . . . 31 VAL CG1 . 27354 1 190 . 1 . 1 31 31 VAL CG2 C 13 22.509 0.217 . 1 . . . . . 31 VAL CG2 . 27354 1 191 . 1 . 1 31 31 VAL N N 15 123.153 0.221 . 1 . . . . . 31 VAL N . 27354 1 192 . 1 . 1 32 32 GLU H H 1 8.690 0.030 . 1 . . . . . 32 GLU H . 27354 1 193 . 1 . 1 32 32 GLU HA H 1 4.669 0.037 . 1 . . . . . 32 GLU HA . 27354 1 194 . 1 . 1 32 32 GLU HB2 H 1 1.935 0.045 . 2 . . . . . 32 GLU QB . 27354 1 195 . 1 . 1 32 32 GLU HB3 H 1 1.935 0.045 . 2 . . . . . 32 GLU QB . 27354 1 196 . 1 . 1 32 32 GLU C C 13 174.910 0.000 . 1 . . . . . 32 GLU C . 27354 1 197 . 1 . 1 32 32 GLU N N 15 127.445 0.208 . 1 . . . . . 32 GLU N . 27354 1 198 . 1 . 1 33 33 VAL H H 1 8.856 0.028 . 1 . . . . . 33 VAL H . 27354 1 199 . 1 . 1 33 33 VAL HA H 1 4.764 0.042 . 1 . . . . . 33 VAL HA . 27354 1 200 . 1 . 1 33 33 VAL HB H 1 1.768 0.027 . 1 . . . . . 33 VAL HB . 27354 1 201 . 1 . 1 33 33 VAL HG11 H 1 0.702 0.024 . 2 . . . . . 33 VAL QG1 . 27354 1 202 . 1 . 1 33 33 VAL HG12 H 1 0.702 0.024 . 2 . . . . . 33 VAL QG1 . 27354 1 203 . 1 . 1 33 33 VAL HG13 H 1 0.702 0.024 . 2 . . . . . 33 VAL QG1 . 27354 1 204 . 1 . 1 33 33 VAL C C 13 173.673 0.000 . 1 . . . . . 33 VAL C . 27354 1 205 . 1 . 1 33 33 VAL CG1 C 13 22.600 0.256 . 1 . . . . . 33 VAL CG1 . 27354 1 206 . 1 . 1 33 33 VAL N N 15 128.672 0.132 . 1 . . . . . 33 VAL N . 27354 1 207 . 1 . 1 34 34 SER H H 1 8.624 0.020 . 1 . . . . . 34 SER H . 27354 1 208 . 1 . 1 34 34 SER HA H 1 4.818 0.005 . 1 . . . . . 34 SER HA . 27354 1 209 . 1 . 1 34 34 SER HB2 H 1 3.943 0.035 . 2 . . . . . 34 SER QB . 27354 1 210 . 1 . 1 34 34 SER HB3 H 1 3.943 0.035 . 2 . . . . . 34 SER QB . 27354 1 211 . 1 . 1 34 34 SER C C 13 175.511 0.000 . 1 . . . . . 34 SER C . 27354 1 212 . 1 . 1 34 34 SER N N 15 122.026 0.279 . 1 . . . . . 34 SER N . 27354 1 213 . 1 . 1 35 35 LEU H H 1 9.106 0.013 . 1 . . . . . 35 LEU H . 27354 1 214 . 1 . 1 35 35 LEU HA H 1 3.944 0.031 . 1 . . . . . 35 LEU HA . 27354 1 215 . 1 . 1 35 35 LEU HB2 H 1 1.765 0.038 . 1 . . . . . 35 LEU HB2 . 27354 1 216 . 1 . 1 35 35 LEU HB3 H 1 1.421 0.016 . 1 . . . . . 35 LEU HB3 . 27354 1 217 . 1 . 1 35 35 LEU HD11 H 1 0.579 0.022 . 2 . . . . . 35 LEU QD1 . 27354 1 218 . 1 . 1 35 35 LEU HD12 H 1 0.579 0.022 . 2 . . . . . 35 LEU QD1 . 27354 1 219 . 1 . 1 35 35 LEU HD13 H 1 0.579 0.022 . 2 . . . . . 35 LEU QD1 . 27354 1 220 . 1 . 1 35 35 LEU HD21 H 1 0.716 0.016 . 2 . . . . . 35 LEU QD2 . 27354 1 221 . 1 . 1 35 35 LEU HD22 H 1 0.716 0.016 . 2 . . . . . 35 LEU QD2 . 27354 1 222 . 1 . 1 35 35 LEU HD23 H 1 0.716 0.016 . 2 . . . . . 35 LEU QD2 . 27354 1 223 . 1 . 1 35 35 LEU C C 13 178.562 0.000 . 1 . . . . . 35 LEU C . 27354 1 224 . 1 . 1 35 35 LEU CD1 C 13 23.492 0.262 . 1 . . . . . 35 LEU CD1 . 27354 1 225 . 1 . 1 35 35 LEU CD2 C 13 25.206 0.133 . 1 . . . . . 35 LEU CD2 . 27354 1 226 . 1 . 1 35 35 LEU N N 15 133.488 0.163 . 1 . . . . . 35 LEU N . 27354 1 227 . 1 . 1 36 36 GLU H H 1 8.818 0.022 . 1 . . . . . 36 GLU H . 27354 1 228 . 1 . 1 36 36 GLU HA H 1 3.946 0.040 . 1 . . . . . 36 GLU HA . 27354 1 229 . 1 . 1 36 36 GLU C C 13 178.436 0.000 . 1 . . . . . 36 GLU C . 27354 1 230 . 1 . 1 36 36 GLU N N 15 120.086 0.243 . 1 . . . . . 36 GLU N . 27354 1 231 . 1 . 1 37 37 LYS H H 1 7.776 0.018 . 1 . . . . . 37 LYS H . 27354 1 232 . 1 . 1 37 37 LYS HA H 1 4.230 0.012 . 1 . . . . . 37 LYS HA . 27354 1 233 . 1 . 1 37 37 LYS HB2 H 1 1.805 0.023 . 2 . . . . . 37 LYS QB . 27354 1 234 . 1 . 1 37 37 LYS HB3 H 1 1.805 0.023 . 2 . . . . . 37 LYS QB . 27354 1 235 . 1 . 1 37 37 LYS C C 13 177.113 0.000 . 1 . . . . . 37 LYS C . 27354 1 236 . 1 . 1 37 37 LYS N N 15 115.492 0.227 . 1 . . . . . 37 LYS N . 27354 1 237 . 1 . 1 38 38 GLY H H 1 7.828 0.026 . 1 . . . . . 38 GLY H . 27354 1 238 . 1 . 1 38 38 GLY HA2 H 1 3.573 0.024 . 1 . . . . . 38 GLY HA2 . 27354 1 239 . 1 . 1 38 38 GLY HA3 H 1 3.948 0.039 . 1 . . . . . 38 GLY HA3 . 27354 1 240 . 1 . 1 38 38 GLY C C 13 173.810 0.000 . 1 . . . . . 38 GLY C . 27354 1 241 . 1 . 1 38 38 GLY N N 15 112.379 0.168 . 1 . . . . . 38 GLY N . 27354 1 242 . 1 . 1 39 39 GLU H H 1 7.214 0.029 . 1 . . . . . 39 GLU H . 27354 1 243 . 1 . 1 39 39 GLU HA H 1 5.390 0.044 . 1 . . . . . 39 GLU HA . 27354 1 244 . 1 . 1 39 39 GLU HB2 H 1 2.088 0.028 . 2 . . . . . 39 GLU QB . 27354 1 245 . 1 . 1 39 39 GLU HB3 H 1 2.088 0.028 . 2 . . . . . 39 GLU QB . 27354 1 246 . 1 . 1 39 39 GLU C C 13 174.306 0.000 . 1 . . . . . 39 GLU C . 27354 1 247 . 1 . 1 39 39 GLU N N 15 116.775 0.221 . 1 . . . . . 39 GLU N . 27354 1 248 . 1 . 1 40 40 ALA H H 1 9.285 0.009 . 1 . . . . . 40 ALA H . 27354 1 249 . 1 . 1 40 40 ALA HA H 1 5.120 0.022 . 1 . . . . . 40 ALA HA . 27354 1 250 . 1 . 1 40 40 ALA HB1 H 1 0.984 0.026 . 1 . . . . . 40 ALA QB . 27354 1 251 . 1 . 1 40 40 ALA HB2 H 1 0.984 0.026 . 1 . . . . . 40 ALA QB . 27354 1 252 . 1 . 1 40 40 ALA HB3 H 1 0.984 0.026 . 1 . . . . . 40 ALA QB . 27354 1 253 . 1 . 1 40 40 ALA C C 13 174.134 0.000 . 1 . . . . . 40 ALA C . 27354 1 254 . 1 . 1 40 40 ALA CB C 13 23.170 0.157 . 1 . . . . . 40 ALA CB . 27354 1 255 . 1 . 1 40 40 ALA N N 15 125.088 0.164 . 1 . . . . . 40 ALA N . 27354 1 256 . 1 . 1 41 41 LEU H H 1 9.006 0.027 . 1 . . . . . 41 LEU H . 27354 1 257 . 1 . 1 41 41 LEU HA H 1 5.029 0.025 . 1 . . . . . 41 LEU HA . 27354 1 258 . 1 . 1 41 41 LEU HB2 H 1 1.655 0.033 . 2 . . . . . 41 LEU QB . 27354 1 259 . 1 . 1 41 41 LEU HB3 H 1 1.655 0.033 . 2 . . . . . 41 LEU QB . 27354 1 260 . 1 . 1 41 41 LEU HD11 H 1 0.856 0.044 . 2 . . . . . 41 LEU QD1 . 27354 1 261 . 1 . 1 41 41 LEU HD12 H 1 0.856 0.044 . 2 . . . . . 41 LEU QD1 . 27354 1 262 . 1 . 1 41 41 LEU HD13 H 1 0.856 0.044 . 2 . . . . . 41 LEU QD1 . 27354 1 263 . 1 . 1 41 41 LEU C C 13 176.368 0.000 . 1 . . . . . 41 LEU C . 27354 1 264 . 1 . 1 41 41 LEU CD1 C 13 25.249 0.111 . 1 . . . . . 41 LEU CD1 . 27354 1 265 . 1 . 1 41 41 LEU N N 15 125.862 0.203 . 1 . . . . . 41 LEU N . 27354 1 266 . 1 . 1 42 42 VAL H H 1 9.129 0.030 . 1 . . . . . 42 VAL H . 27354 1 267 . 1 . 1 42 42 VAL HA H 1 4.762 0.023 . 1 . . . . . 42 VAL HA . 27354 1 268 . 1 . 1 42 42 VAL HB H 1 1.897 0.056 . 1 . . . . . 42 VAL HB . 27354 1 269 . 1 . 1 42 42 VAL HG11 H 1 0.880 0.039 . 2 . . . . . 42 VAL QG1 . 27354 1 270 . 1 . 1 42 42 VAL HG12 H 1 0.880 0.039 . 2 . . . . . 42 VAL QG1 . 27354 1 271 . 1 . 1 42 42 VAL HG13 H 1 0.880 0.039 . 2 . . . . . 42 VAL QG1 . 27354 1 272 . 1 . 1 42 42 VAL HG21 H 1 0.811 0.029 . 2 . . . . . 42 VAL QG2 . 27354 1 273 . 1 . 1 42 42 VAL HG22 H 1 0.811 0.029 . 2 . . . . . 42 VAL QG2 . 27354 1 274 . 1 . 1 42 42 VAL HG23 H 1 0.811 0.029 . 2 . . . . . 42 VAL QG2 . 27354 1 275 . 1 . 1 42 42 VAL C C 13 174.985 0.000 . 1 . . . . . 42 VAL C . 27354 1 276 . 1 . 1 42 42 VAL N N 15 125.628 0.231 . 1 . . . . . 42 VAL N . 27354 1 277 . 1 . 1 43 43 GLU H H 1 8.941 0.013 . 1 . . . . . 43 GLU H . 27354 1 278 . 1 . 1 43 43 GLU HA H 1 4.899 0.000 . 1 . . . . . 43 GLU HA . 27354 1 279 . 1 . 1 43 43 GLU HB2 H 1 2.157 0.000 . 2 . . . . . 43 GLU QB . 27354 1 280 . 1 . 1 43 43 GLU HB3 H 1 2.157 0.000 . 2 . . . . . 43 GLU QB . 27354 1 281 . 1 . 1 43 43 GLU C C 13 175.565 0.000 . 1 . . . . . 43 GLU C . 27354 1 282 . 1 . 1 43 43 GLU N N 15 129.229 0.144 . 1 . . . . . 43 GLU N . 27354 1 283 . 1 . 1 44 44 GLY H H 1 8.991 0.028 . 1 . . . . . 44 GLY H . 27354 1 284 . 1 . 1 44 44 GLY HA2 H 1 5.062 0.034 . 1 . . . . . 44 GLY HA2 . 27354 1 285 . 1 . 1 44 44 GLY HA3 H 1 3.851 0.035 . 1 . . . . . 44 GLY HA3 . 27354 1 286 . 1 . 1 44 44 GLY C C 13 173.633 0.000 . 1 . . . . . 44 GLY C . 27354 1 287 . 1 . 1 44 44 GLY N N 15 115.560 0.162 . 1 . . . . . 44 GLY N . 27354 1 288 . 1 . 1 45 45 THR H H 1 8.419 0.026 . 1 . . . . . 45 THR H . 27354 1 289 . 1 . 1 45 45 THR HA H 1 4.432 0.033 . 1 . . . . . 45 THR HA . 27354 1 290 . 1 . 1 45 45 THR HG21 H 1 1.163 0.025 . 1 . . . . . 45 THR QG2 . 27354 1 291 . 1 . 1 45 45 THR HG22 H 1 1.163 0.025 . 1 . . . . . 45 THR QG2 . 27354 1 292 . 1 . 1 45 45 THR HG23 H 1 1.163 0.025 . 1 . . . . . 45 THR QG2 . 27354 1 293 . 1 . 1 45 45 THR C C 13 173.945 0.000 . 1 . . . . . 45 THR C . 27354 1 294 . 1 . 1 45 45 THR CG2 C 13 21.565 0.296 . 1 . . . . . 45 THR CG2 . 27354 1 295 . 1 . 1 45 45 THR N N 15 114.615 0.238 . 1 . . . . . 45 THR N . 27354 1 296 . 1 . 1 46 46 ALA H H 1 7.294 0.031 . 1 . . . . . 46 ALA H . 27354 1 297 . 1 . 1 46 46 ALA HA H 1 4.371 0.035 . 1 . . . . . 46 ALA HA . 27354 1 298 . 1 . 1 46 46 ALA HB1 H 1 1.086 0.033 . 1 . . . . . 46 ALA QB . 27354 1 299 . 1 . 1 46 46 ALA HB2 H 1 1.086 0.033 . 1 . . . . . 46 ALA QB . 27354 1 300 . 1 . 1 46 46 ALA HB3 H 1 1.086 0.033 . 1 . . . . . 46 ALA QB . 27354 1 301 . 1 . 1 46 46 ALA CB C 13 20.847 0.185 . 1 . . . . . 46 ALA CB . 27354 1 302 . 1 . 1 46 46 ALA N N 15 126.467 0.206 . 1 . . . . . 46 ALA N . 27354 1 303 . 1 . 1 47 47 ASP H H 1 8.524 0.020 . 1 . . . . . 47 ASP H . 27354 1 304 . 1 . 1 47 47 ASP N N 15 124.211 0.173 . 1 . . . . . 47 ASP N . 27354 1 305 . 1 . 1 48 48 PRO C C 13 178.134 0.000 . 1 . . . . . 48 PRO C . 27354 1 306 . 1 . 1 49 49 LYS H H 1 8.116 0.018 . 1 . . . . . 49 LYS H . 27354 1 307 . 1 . 1 49 49 LYS HA H 1 3.908 0.032 . 1 . . . . . 49 LYS HA . 27354 1 308 . 1 . 1 49 49 LYS C C 13 179.376 0.000 . 1 . . . . . 49 LYS C . 27354 1 309 . 1 . 1 49 49 LYS N N 15 117.223 0.265 . 1 . . . . . 49 LYS N . 27354 1 310 . 1 . 1 50 50 ALA H H 1 7.422 0.022 . 1 . . . . . 50 ALA H . 27354 1 311 . 1 . 1 50 50 ALA HA H 1 4.313 0.021 . 1 . . . . . 50 ALA HA . 27354 1 312 . 1 . 1 50 50 ALA HB1 H 1 1.571 0.033 . 1 . . . . . 50 ALA QB . 27354 1 313 . 1 . 1 50 50 ALA HB2 H 1 1.571 0.033 . 1 . . . . . 50 ALA QB . 27354 1 314 . 1 . 1 50 50 ALA HB3 H 1 1.571 0.033 . 1 . . . . . 50 ALA QB . 27354 1 315 . 1 . 1 50 50 ALA C C 13 180.834 0.000 . 1 . . . . . 50 ALA C . 27354 1 316 . 1 . 1 50 50 ALA CB C 13 18.790 0.265 . 1 . . . . . 50 ALA CB . 27354 1 317 . 1 . 1 50 50 ALA N N 15 123.913 0.195 . 1 . . . . . 50 ALA N . 27354 1 318 . 1 . 1 51 51 LEU H H 1 7.550 0.027 . 1 . . . . . 51 LEU H . 27354 1 319 . 1 . 1 51 51 LEU HA H 1 3.925 0.033 . 1 . . . . . 51 LEU HA . 27354 1 320 . 1 . 1 51 51 LEU HB2 H 1 2.027 0.033 . 2 . . . . . 51 LEU QB . 27354 1 321 . 1 . 1 51 51 LEU HB3 H 1 2.027 0.033 . 2 . . . . . 51 LEU QB . 27354 1 322 . 1 . 1 51 51 LEU HD11 H 1 0.637 0.024 . 2 . . . . . 51 LEU QD1 . 27354 1 323 . 1 . 1 51 51 LEU HD12 H 1 0.637 0.024 . 2 . . . . . 51 LEU QD1 . 27354 1 324 . 1 . 1 51 51 LEU HD13 H 1 0.637 0.024 . 2 . . . . . 51 LEU QD1 . 27354 1 325 . 1 . 1 51 51 LEU HD21 H 1 0.727 0.022 . 2 . . . . . 51 LEU QD2 . 27354 1 326 . 1 . 1 51 51 LEU HD22 H 1 0.727 0.022 . 2 . . . . . 51 LEU QD2 . 27354 1 327 . 1 . 1 51 51 LEU HD23 H 1 0.727 0.022 . 2 . . . . . 51 LEU QD2 . 27354 1 328 . 1 . 1 51 51 LEU C C 13 177.421 0.000 . 1 . . . . . 51 LEU C . 27354 1 329 . 1 . 1 51 51 LEU CD1 C 13 23.281 0.218 . 1 . . . . . 51 LEU CD1 . 27354 1 330 . 1 . 1 51 51 LEU CD2 C 13 27.213 0.210 . 1 . . . . . 51 LEU CD2 . 27354 1 331 . 1 . 1 51 51 LEU N N 15 120.007 0.172 . 1 . . . . . 51 LEU N . 27354 1 332 . 1 . 1 52 52 VAL H H 1 7.586 0.031 . 1 . . . . . 52 VAL H . 27354 1 333 . 1 . 1 52 52 VAL HA H 1 3.239 0.021 . 1 . . . . . 52 VAL HA . 27354 1 334 . 1 . 1 52 52 VAL HB H 1 2.035 0.028 . 1 . . . . . 52 VAL HB . 27354 1 335 . 1 . 1 52 52 VAL C C 13 178.021 0.000 . 1 . . . . . 52 VAL C . 27354 1 336 . 1 . 1 52 52 VAL N N 15 118.832 0.252 . 1 . . . . . 52 VAL N . 27354 1 337 . 1 . 1 53 53 GLN H H 1 7.902 0.016 . 1 . . . . . 53 GLN H . 27354 1 338 . 1 . 1 53 53 GLN HA H 1 4.115 0.046 . 1 . . . . . 53 GLN HA . 27354 1 339 . 1 . 1 53 53 GLN HB2 H 1 2.371 0.000 . 2 . . . . . 53 GLN QB . 27354 1 340 . 1 . 1 53 53 GLN HB3 H 1 2.371 0.000 . 2 . . . . . 53 GLN QB . 27354 1 341 . 1 . 1 53 53 GLN C C 13 177.545 0.000 . 1 . . . . . 53 GLN C . 27354 1 342 . 1 . 1 53 53 GLN N N 15 119.763 0.216 . 1 . . . . . 53 GLN N . 27354 1 343 . 1 . 1 54 54 ALA H H 1 7.719 0.021 . 1 . . . . . 54 ALA H . 27354 1 344 . 1 . 1 54 54 ALA HA H 1 4.081 0.058 . 1 . . . . . 54 ALA HA . 27354 1 345 . 1 . 1 54 54 ALA HB1 H 1 1.367 0.029 . 1 . . . . . 54 ALA QB . 27354 1 346 . 1 . 1 54 54 ALA HB2 H 1 1.367 0.029 . 1 . . . . . 54 ALA QB . 27354 1 347 . 1 . 1 54 54 ALA HB3 H 1 1.367 0.029 . 1 . . . . . 54 ALA QB . 27354 1 348 . 1 . 1 54 54 ALA C C 13 180.219 0.000 . 1 . . . . . 54 ALA C . 27354 1 349 . 1 . 1 54 54 ALA CB C 13 18.432 0.221 . 1 . . . . . 54 ALA CB . 27354 1 350 . 1 . 1 54 54 ALA N N 15 121.926 0.109 . 1 . . . . . 54 ALA N . 27354 1 351 . 1 . 1 55 55 VAL H H 1 7.356 0.028 . 1 . . . . . 55 VAL H . 27354 1 352 . 1 . 1 55 55 VAL HA H 1 3.452 0.032 . 1 . . . . . 55 VAL HA . 27354 1 353 . 1 . 1 55 55 VAL HB H 1 2.075 0.033 . 1 . . . . . 55 VAL HB . 27354 1 354 . 1 . 1 55 55 VAL HG11 H 1 0.902 0.025 . 2 . . . . . 55 VAL QG1 . 27354 1 355 . 1 . 1 55 55 VAL HG12 H 1 0.902 0.025 . 2 . . . . . 55 VAL QG1 . 27354 1 356 . 1 . 1 55 55 VAL HG13 H 1 0.902 0.025 . 2 . . . . . 55 VAL QG1 . 27354 1 357 . 1 . 1 55 55 VAL CG1 C 13 23.742 0.334 . 1 . . . . . 55 VAL CG1 . 27354 1 358 . 1 . 1 55 55 VAL N N 15 117.995 0.213 . 1 . . . . . 55 VAL N . 27354 1 359 . 1 . 1 56 56 GLU H H 1 8.485 0.023 . 1 . . . . . 56 GLU H . 27354 1 360 . 1 . 1 56 56 GLU HA H 1 4.655 0.002 . 1 . . . . . 56 GLU HA . 27354 1 361 . 1 . 1 56 56 GLU HB2 H 1 2.632 0.032 . 2 . . . . . 56 GLU QB . 27354 1 362 . 1 . 1 56 56 GLU HB3 H 1 2.632 0.032 . 2 . . . . . 56 GLU QB . 27354 1 363 . 1 . 1 56 56 GLU N N 15 123.090 0.230 . 1 . . . . . 56 GLU N . 27354 1 364 . 1 . 1 57 57 GLU H H 1 8.440 0.022 . 1 . . . . . 57 GLU H . 27354 1 365 . 1 . 1 57 57 GLU HA H 1 4.178 0.000 . 1 . . . . . 57 GLU HA . 27354 1 366 . 1 . 1 57 57 GLU HB2 H 1 2.403 0.000 . 2 . . . . . 57 GLU QB . 27354 1 367 . 1 . 1 57 57 GLU HB3 H 1 2.403 0.000 . 2 . . . . . 57 GLU QB . 27354 1 368 . 1 . 1 57 57 GLU C C 13 177.868 0.000 . 1 . . . . . 57 GLU C . 27354 1 369 . 1 . 1 57 57 GLU N N 15 122.807 0.166 . 1 . . . . . 57 GLU N . 27354 1 370 . 1 . 1 58 58 GLU H H 1 7.245 0.027 . 1 . . . . . 58 GLU H . 27354 1 371 . 1 . 1 58 58 GLU HA H 1 4.306 0.000 . 1 . . . . . 58 GLU HA . 27354 1 372 . 1 . 1 58 58 GLU HB2 H 1 2.437 0.025 . 2 . . . . . 58 GLU QB . 27354 1 373 . 1 . 1 58 58 GLU HB3 H 1 2.437 0.025 . 2 . . . . . 58 GLU QB . 27354 1 374 . 1 . 1 58 58 GLU C C 13 175.735 0.000 . 1 . . . . . 58 GLU C . 27354 1 375 . 1 . 1 58 58 GLU N N 15 117.952 0.242 . 1 . . . . . 58 GLU N . 27354 1 376 . 1 . 1 59 59 GLY H H 1 7.790 0.017 . 1 . . . . . 59 GLY H . 27354 1 377 . 1 . 1 59 59 GLY HA2 H 1 3.573 0.000 . 2 . . . . . 59 GLY QA . 27354 1 378 . 1 . 1 59 59 GLY HA3 H 1 3.573 0.000 . 2 . . . . . 59 GLY QA . 27354 1 379 . 1 . 1 59 59 GLY C C 13 173.424 0.000 . 1 . . . . . 59 GLY C . 27354 1 380 . 1 . 1 59 59 GLY N N 15 106.260 0.183 . 1 . . . . . 59 GLY N . 27354 1 381 . 1 . 1 60 60 TYR H H 1 7.137 0.022 . 1 . . . . . 60 TYR H . 27354 1 382 . 1 . 1 60 60 TYR HA H 1 4.753 0.000 . 1 . . . . . 60 TYR HA . 27354 1 383 . 1 . 1 60 60 TYR C C 13 173.283 0.000 . 1 . . . . . 60 TYR C . 27354 1 384 . 1 . 1 60 60 TYR N N 15 121.616 0.166 . 1 . . . . . 60 TYR N . 27354 1 385 . 1 . 1 61 61 LYS H H 1 7.794 0.027 . 1 . . . . . 61 LYS H . 27354 1 386 . 1 . 1 61 61 LYS HA H 1 4.634 0.000 . 1 . . . . . 61 LYS HA . 27354 1 387 . 1 . 1 61 61 LYS HB2 H 1 1.630 0.000 . 2 . . . . . 61 LYS QB . 27354 1 388 . 1 . 1 61 61 LYS HB3 H 1 1.630 0.000 . 2 . . . . . 61 LYS QB . 27354 1 389 . 1 . 1 61 61 LYS C C 13 175.266 0.000 . 1 . . . . . 61 LYS C . 27354 1 390 . 1 . 1 61 61 LYS N N 15 121.178 0.244 . 1 . . . . . 61 LYS N . 27354 1 391 . 1 . 1 62 62 ALA H H 1 8.913 0.023 . 1 . . . . . 62 ALA H . 27354 1 392 . 1 . 1 62 62 ALA HA H 1 5.693 0.000 . 1 . . . . . 62 ALA HA . 27354 1 393 . 1 . 1 62 62 ALA HB1 H 1 1.341 0.034 . 1 . . . . . 62 ALA QB . 27354 1 394 . 1 . 1 62 62 ALA HB2 H 1 1.341 0.034 . 1 . . . . . 62 ALA QB . 27354 1 395 . 1 . 1 62 62 ALA HB3 H 1 1.341 0.034 . 1 . . . . . 62 ALA QB . 27354 1 396 . 1 . 1 62 62 ALA C C 13 175.500 0.000 . 1 . . . . . 62 ALA C . 27354 1 397 . 1 . 1 62 62 ALA CB C 13 24.028 0.218 . 1 . . . . . 62 ALA CB . 27354 1 398 . 1 . 1 62 62 ALA N N 15 126.433 0.120 . 1 . . . . . 62 ALA N . 27354 1 399 . 1 . 1 63 63 GLU H H 1 8.352 0.037 . 1 . . . . . 63 GLU H . 27354 1 400 . 1 . 1 63 63 GLU HA H 1 4.634 0.000 . 1 . . . . . 63 GLU HA . 27354 1 401 . 1 . 1 63 63 GLU HB2 H 1 1.951 0.000 . 2 . . . . . 63 GLU QB . 27354 1 402 . 1 . 1 63 63 GLU HB3 H 1 1.951 0.000 . 2 . . . . . 63 GLU QB . 27354 1 403 . 1 . 1 63 63 GLU C C 13 174.524 0.000 . 1 . . . . . 63 GLU C . 27354 1 404 . 1 . 1 63 63 GLU N N 15 118.155 0.229 . 1 . . . . . 63 GLU N . 27354 1 405 . 1 . 1 64 64 VAL H H 1 8.907 0.024 . 1 . . . . . 64 VAL H . 27354 1 406 . 1 . 1 64 64 VAL HA H 1 4.107 0.027 . 1 . . . . . 64 VAL HA . 27354 1 407 . 1 . 1 64 64 VAL HG11 H 1 0.905 0.030 . 2 . . . . . 64 VAL QG1 . 27354 1 408 . 1 . 1 64 64 VAL HG12 H 1 0.905 0.030 . 2 . . . . . 64 VAL QG1 . 27354 1 409 . 1 . 1 64 64 VAL HG13 H 1 0.905 0.030 . 2 . . . . . 64 VAL QG1 . 27354 1 410 . 1 . 1 64 64 VAL C C 13 175.942 0.000 . 1 . . . . . 64 VAL C . 27354 1 411 . 1 . 1 64 64 VAL CG1 C 13 21.100 0.289 . 1 . . . . . 64 VAL CG1 . 27354 1 412 . 1 . 1 64 64 VAL N N 15 126.432 0.111 . 1 . . . . . 64 VAL N . 27354 1 413 . 1 . 1 65 65 LEU H H 1 8.758 0.015 . 1 . . . . . 65 LEU H . 27354 1 414 . 1 . 1 65 65 LEU HA H 1 4.543 0.052 . 1 . . . . . 65 LEU HA . 27354 1 415 . 1 . 1 65 65 LEU HB2 H 1 1.608 0.015 . 2 . . . . . 65 LEU QB . 27354 1 416 . 1 . 1 65 65 LEU HB3 H 1 1.608 0.015 . 2 . . . . . 65 LEU QB . 27354 1 417 . 1 . 1 65 65 LEU HD11 H 1 0.838 0.021 . 2 . . . . . 65 LEU QD1 . 27354 1 418 . 1 . 1 65 65 LEU HD12 H 1 0.838 0.021 . 2 . . . . . 65 LEU QD1 . 27354 1 419 . 1 . 1 65 65 LEU HD13 H 1 0.838 0.021 . 2 . . . . . 65 LEU QD1 . 27354 1 420 . 1 . 1 65 65 LEU HD21 H 1 0.850 0.025 . 2 . . . . . 65 LEU QD2 . 27354 1 421 . 1 . 1 65 65 LEU HD22 H 1 0.850 0.025 . 2 . . . . . 65 LEU QD2 . 27354 1 422 . 1 . 1 65 65 LEU HD23 H 1 0.850 0.025 . 2 . . . . . 65 LEU QD2 . 27354 1 423 . 1 . 1 65 65 LEU C C 13 175.400 0.000 . 1 . . . . . 65 LEU C . 27354 1 424 . 1 . 1 65 65 LEU CD1 C 13 23.209 0.138 . 1 . . . . . 65 LEU CD1 . 27354 1 425 . 1 . 1 65 65 LEU CD2 C 13 25.091 0.240 . 1 . . . . . 65 LEU CD2 . 27354 1 426 . 1 . 1 65 65 LEU N N 15 132.546 0.220 . 1 . . . . . 65 LEU N . 27354 1 427 . 1 . 1 66 66 ALA H H 1 7.985 0.017 . 1 . . . . . 66 ALA H . 27354 1 428 . 1 . 1 66 66 ALA HB1 H 1 1.319 0.027 . 1 . . . . . 66 ALA QB . 27354 1 429 . 1 . 1 66 66 ALA HB2 H 1 1.319 0.027 . 1 . . . . . 66 ALA QB . 27354 1 430 . 1 . 1 66 66 ALA HB3 H 1 1.319 0.027 . 1 . . . . . 66 ALA QB . 27354 1 431 . 1 . 1 66 66 ALA CB C 13 20.261 0.289 . 1 . . . . . 66 ALA CB . 27354 1 432 . 1 . 1 66 66 ALA N N 15 132.520 0.165 . 1 . . . . . 66 ALA N . 27354 1 stop_ save_