data_27356 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27356 _Entry.Title ; 1H, 13C, and 15N Chemical Shift Assignments for ubiquitin 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 Takashi Tanaka . . . . 27356 2 Teppei Ikeya . . . . 27356 3 Hajime Kamoshida . . . . 27356 4 Masaki Mishima . . . . 27356 5 Masahiro Shirakawa . . . . 27356 6 Peter Guentert . . . . 27356 7 Yutaka Ito . . . . 27356 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' . 27356 2 . 'Goethe University Frankfurt' . 27356 3 . 'ETH Zurich' . 27356 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27356 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 109 27356 '15N chemical shifts' 70 27356 '1H chemical shifts' 393 27356 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 . 27356 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27356 _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. . . . 27356 1 2 Teppei Ikeya T. . . . 27356 1 3 Hajime Kamoshida H. . . . 27356 1 4 Yusuke Suemoto Y. . . . 27356 1 5 Masaki Mishima M. . . . 27356 1 6 Masahiro Shirakawa M. . . . 27356 1 7 Peter Guntert P. . . . 27356 1 8 Yutaka Ito Y. . . . 27356 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'in-cell NMR' 27356 1 'protein structure determination' 27356 1 'sf9 cell' 27356 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27356 _Assembly.ID 1 _Assembly.Name 'ubiquitin 3A mutants' _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 8452.63 _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 ubiquitin3A 1 $ubiquitin3A A . yes native no no . . . 27356 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_ubiquitin3A _Entity.Sf_category entity _Entity.Sf_framecode ubiquitin3A _Entity.Entry_ID 27356 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name ubiquitin3A _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 ; MQIFVKTATGKTITLEVEPS DTIENVKAKIQDKEGIPPDQ QRLAFAGKQLEDGRTLSDYN IQKESTLHLALRLRGG ; _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 76 _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_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'ubiquitination, protein modifications' 27356 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 . 27356 1 2 . GLN . 27356 1 3 . ILE . 27356 1 4 . PHE . 27356 1 5 . VAL . 27356 1 6 . LYS . 27356 1 7 . THR . 27356 1 8 . ALA . 27356 1 9 . THR . 27356 1 10 . GLY . 27356 1 11 . LYS . 27356 1 12 . THR . 27356 1 13 . ILE . 27356 1 14 . THR . 27356 1 15 . LEU . 27356 1 16 . GLU . 27356 1 17 . VAL . 27356 1 18 . GLU . 27356 1 19 . PRO . 27356 1 20 . SER . 27356 1 21 . ASP . 27356 1 22 . THR . 27356 1 23 . ILE . 27356 1 24 . GLU . 27356 1 25 . ASN . 27356 1 26 . VAL . 27356 1 27 . LYS . 27356 1 28 . ALA . 27356 1 29 . LYS . 27356 1 30 . ILE . 27356 1 31 . GLN . 27356 1 32 . ASP . 27356 1 33 . LYS . 27356 1 34 . GLU . 27356 1 35 . GLY . 27356 1 36 . ILE . 27356 1 37 . PRO . 27356 1 38 . PRO . 27356 1 39 . ASP . 27356 1 40 . GLN . 27356 1 41 . GLN . 27356 1 42 . ARG . 27356 1 43 . LEU . 27356 1 44 . ALA . 27356 1 45 . PHE . 27356 1 46 . ALA . 27356 1 47 . GLY . 27356 1 48 . LYS . 27356 1 49 . GLN . 27356 1 50 . LEU . 27356 1 51 . GLU . 27356 1 52 . ASP . 27356 1 53 . GLY . 27356 1 54 . ARG . 27356 1 55 . THR . 27356 1 56 . LEU . 27356 1 57 . SER . 27356 1 58 . ASP . 27356 1 59 . TYR . 27356 1 60 . ASN . 27356 1 61 . ILE . 27356 1 62 . GLN . 27356 1 63 . LYS . 27356 1 64 . GLU . 27356 1 65 . SER . 27356 1 66 . THR . 27356 1 67 . LEU . 27356 1 68 . HIS . 27356 1 69 . LEU . 27356 1 70 . ALA . 27356 1 71 . LEU . 27356 1 72 . ARG . 27356 1 73 . LEU . 27356 1 74 . ARG . 27356 1 75 . GLY . 27356 1 76 . GLY . 27356 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 27356 1 . GLN 2 2 27356 1 . ILE 3 3 27356 1 . PHE 4 4 27356 1 . VAL 5 5 27356 1 . LYS 6 6 27356 1 . THR 7 7 27356 1 . ALA 8 8 27356 1 . THR 9 9 27356 1 . GLY 10 10 27356 1 . LYS 11 11 27356 1 . THR 12 12 27356 1 . ILE 13 13 27356 1 . THR 14 14 27356 1 . LEU 15 15 27356 1 . GLU 16 16 27356 1 . VAL 17 17 27356 1 . GLU 18 18 27356 1 . PRO 19 19 27356 1 . SER 20 20 27356 1 . ASP 21 21 27356 1 . THR 22 22 27356 1 . ILE 23 23 27356 1 . GLU 24 24 27356 1 . ASN 25 25 27356 1 . VAL 26 26 27356 1 . LYS 27 27 27356 1 . ALA 28 28 27356 1 . LYS 29 29 27356 1 . ILE 30 30 27356 1 . GLN 31 31 27356 1 . ASP 32 32 27356 1 . LYS 33 33 27356 1 . GLU 34 34 27356 1 . GLY 35 35 27356 1 . ILE 36 36 27356 1 . PRO 37 37 27356 1 . PRO 38 38 27356 1 . ASP 39 39 27356 1 . GLN 40 40 27356 1 . GLN 41 41 27356 1 . ARG 42 42 27356 1 . LEU 43 43 27356 1 . ALA 44 44 27356 1 . PHE 45 45 27356 1 . ALA 46 46 27356 1 . GLY 47 47 27356 1 . LYS 48 48 27356 1 . GLN 49 49 27356 1 . LEU 50 50 27356 1 . GLU 51 51 27356 1 . ASP 52 52 27356 1 . GLY 53 53 27356 1 . ARG 54 54 27356 1 . THR 55 55 27356 1 . LEU 56 56 27356 1 . SER 57 57 27356 1 . ASP 58 58 27356 1 . TYR 59 59 27356 1 . ASN 60 60 27356 1 . ILE 61 61 27356 1 . GLN 62 62 27356 1 . LYS 63 63 27356 1 . GLU 64 64 27356 1 . SER 65 65 27356 1 . THR 66 66 27356 1 . LEU 67 67 27356 1 . HIS 68 68 27356 1 . LEU 69 69 27356 1 . ALA 70 70 27356 1 . LEU 71 71 27356 1 . ARG 72 72 27356 1 . LEU 73 73 27356 1 . ARG 74 74 27356 1 . GLY 75 75 27356 1 . GLY 76 76 27356 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 27356 _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 $ubiquitin3A . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 27356 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 27356 _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 $ubiquitin3A . 'recombinant technology' 'Spodoptera frugiperda' . . . Spodoptera frugiperda . . . baculovirus . . pFastBac . . . 27356 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27356 _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 ubiquitin3A '[U-100% 15N]' . . 1 $ubiquitin3A . . 50 . . uM 12 . . . 27356 1 2 ubiquitin3A '[U-100% 13C; U-100% 15N]' . . 1 $ubiquitin3A . . 50 . . uM 12 . . . 27356 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 27356 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details 'NMR measurements of the protein samples were performed in living sf9 cells.' 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 27356 1 temperature 300 . K 27356 1 stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 27356 _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' . . 27356 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'data analysis' 27356 1 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 27356 _Software.ID 2 _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' . . 27356 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . collection 27356 2 stop_ save_ save_AZARA _Software.Sf_category software _Software.Sf_framecode AZARA _Software.Entry_ID 27356 _Software.ID 3 _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 . . 27356 3 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . refinement 27356 3 stop_ save_ save_Analysis _Software.Sf_category software _Software.Sf_framecode Analysis _Software.Entry_ID 27356 _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 . . 27356 4 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 27356 4 stop_ save_ save_TALOS-N _Software.Sf_category software _Software.Sf_framecode TALOS-N _Software.Entry_ID 27356 _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' . . 27356 5 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'data analysis' 27356 5 stop_ save_ save_Molmol _Software.Sf_category software _Software.Sf_framecode Molmol _Software.Entry_ID 27356 _Software.ID 6 _Software.Type . _Software.Name Molmol _Software.Version 2.6 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Koradi, Billeter and Wuthrich' . . 27356 6 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'data analysis' 27356 6 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 27356 _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 27356 _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 . . . 27356 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 27356 _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 . . . . . . . . . . . . . . . . 27356 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27356 1 3 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27356 1 4 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27356 1 5 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27356 1 6 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27356 1 7 '3D HBHA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27356 1 8 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27356 1 9 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27356 1 10 '3D 1H-13C NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27356 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 27356 _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 . . . . . 27356 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 27356 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 27356 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 27356 _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 2 '2D 1H-13C HSQC' . . . 27356 1 3 '3D HNCO' . . . 27356 1 9 '3D 1H-15N NOESY' . . . 27356 1 10 '3D 1H-13C NOESY' . . . 27356 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 4.203 0.000 . 1 . . . . . 1 MET HA . 27356 1 2 . 1 . 1 1 1 MET C C 13 170.320 0.000 . 1 . . . . . 1 MET C . 27356 1 3 . 1 . 1 2 2 GLN H H 1 8.942 0.011 . 1 . . . . . 2 GLN H . 27356 1 4 . 1 . 1 2 2 GLN HA H 1 5.221 0.064 . 1 . . . . . 2 GLN HA . 27356 1 5 . 1 . 1 2 2 GLN HB2 H 1 1.663 0.000 . 1 . . . . . 2 GLN HB2 . 27356 1 6 . 1 . 1 2 2 GLN HB3 H 1 1.953 0.000 . 1 . . . . . 2 GLN HB3 . 27356 1 7 . 1 . 1 2 2 GLN C C 13 175.753 0.000 . 1 . . . . . 2 GLN C . 27356 1 8 . 1 . 1 2 2 GLN N N 15 125.181 0.047 . 1 . . . . . 2 GLN N . 27356 1 9 . 1 . 1 3 3 ILE H H 1 8.323 0.038 . 1 . . . . . 3 ILE H . 27356 1 10 . 1 . 1 3 3 ILE HA H 1 4.119 0.085 . 1 . . . . . 3 ILE HA . 27356 1 11 . 1 . 1 3 3 ILE HB H 1 1.818 0.067 . 1 . . . . . 3 ILE HB . 27356 1 12 . 1 . 1 3 3 ILE HG21 H 1 0.610 0.044 . 1 . . . . . 3 ILE QG2 . 27356 1 13 . 1 . 1 3 3 ILE HG22 H 1 0.610 0.044 . 1 . . . . . 3 ILE QG2 . 27356 1 14 . 1 . 1 3 3 ILE HG23 H 1 0.610 0.044 . 1 . . . . . 3 ILE QG2 . 27356 1 15 . 1 . 1 3 3 ILE HD11 H 1 0.576 0.041 . 1 . . . . . 3 ILE QD1 . 27356 1 16 . 1 . 1 3 3 ILE HD12 H 1 0.576 0.041 . 1 . . . . . 3 ILE QD1 . 27356 1 17 . 1 . 1 3 3 ILE HD13 H 1 0.576 0.041 . 1 . . . . . 3 ILE QD1 . 27356 1 18 . 1 . 1 3 3 ILE C C 13 172.194 0.000 . 1 . . . . . 3 ILE C . 27356 1 19 . 1 . 1 3 3 ILE CG2 C 13 17.772 0.241 . 1 . . . . . 3 ILE CG2 . 27356 1 20 . 1 . 1 3 3 ILE CD1 C 13 14.350 0.198 . 1 . . . . . 3 ILE CD1 . 27356 1 21 . 1 . 1 3 3 ILE N N 15 117.362 0.302 . 1 . . . . . 3 ILE N . 27356 1 22 . 1 . 1 4 4 PHE H H 1 8.613 0.028 . 1 . . . . . 4 PHE H . 27356 1 23 . 1 . 1 4 4 PHE HA H 1 5.577 0.034 . 1 . . . . . 4 PHE HA . 27356 1 24 . 1 . 1 4 4 PHE HB2 H 1 3.044 0.042 . 1 . . . . . 4 PHE HB2 . 27356 1 25 . 1 . 1 4 4 PHE HB3 H 1 2.873 0.022 . 1 . . . . . 4 PHE HB3 . 27356 1 26 . 1 . 1 4 4 PHE HD1 H 1 7.051 0.031 . 3 . . . . . 4 PHE QD . 27356 1 27 . 1 . 1 4 4 PHE HD2 H 1 7.051 0.031 . 3 . . . . . 4 PHE QD . 27356 1 28 . 1 . 1 4 4 PHE HE1 H 1 7.215 0.022 . 3 . . . . . 4 PHE QE . 27356 1 29 . 1 . 1 4 4 PHE HE2 H 1 7.215 0.022 . 3 . . . . . 4 PHE QE . 27356 1 30 . 1 . 1 4 4 PHE C C 13 175.048 0.000 . 1 . . . . . 4 PHE C . 27356 1 31 . 1 . 1 4 4 PHE CD1 C 13 131.910 0.164 . 1 . . . . . 4 PHE CD1 . 27356 1 32 . 1 . 1 4 4 PHE CE1 C 13 131.369 0.290 . 1 . . . . . 4 PHE CE1 . 27356 1 33 . 1 . 1 4 4 PHE N N 15 120.563 0.174 . 1 . . . . . 4 PHE N . 27356 1 34 . 1 . 1 5 5 VAL H H 1 9.332 0.019 . 1 . . . . . 5 VAL H . 27356 1 35 . 1 . 1 5 5 VAL HA H 1 4.714 0.043 . 1 . . . . . 5 VAL HA . 27356 1 36 . 1 . 1 5 5 VAL HB H 1 1.828 0.087 . 1 . . . . . 5 VAL HB . 27356 1 37 . 1 . 1 5 5 VAL HG11 H 1 0.696 0.036 . 2 . . . . . 5 VAL QG1 . 27356 1 38 . 1 . 1 5 5 VAL HG12 H 1 0.696 0.036 . 2 . . . . . 5 VAL QG1 . 27356 1 39 . 1 . 1 5 5 VAL HG13 H 1 0.696 0.036 . 2 . . . . . 5 VAL QG1 . 27356 1 40 . 1 . 1 5 5 VAL HG21 H 1 0.657 0.055 . 2 . . . . . 5 VAL QG2 . 27356 1 41 . 1 . 1 5 5 VAL HG22 H 1 0.657 0.055 . 2 . . . . . 5 VAL QG2 . 27356 1 42 . 1 . 1 5 5 VAL HG23 H 1 0.657 0.055 . 2 . . . . . 5 VAL QG2 . 27356 1 43 . 1 . 1 5 5 VAL C C 13 174.430 0.000 . 1 . . . . . 5 VAL C . 27356 1 44 . 1 . 1 5 5 VAL CG1 C 13 20.838 0.169 . 1 . . . . . 5 VAL CG1 . 27356 1 45 . 1 . 1 5 5 VAL CG2 C 13 22.429 0.239 . 1 . . . . . 5 VAL CG2 . 27356 1 46 . 1 . 1 5 5 VAL N N 15 123.248 0.127 . 1 . . . . . 5 VAL N . 27356 1 47 . 1 . 1 6 6 LYS H H 1 8.957 0.037 . 1 . . . . . 6 LYS H . 27356 1 48 . 1 . 1 6 6 LYS HA H 1 5.187 0.006 . 1 . . . . . 6 LYS HA . 27356 1 49 . 1 . 1 6 6 LYS HB2 H 1 1.648 0.017 . 1 . . . . . 6 LYS HB2 . 27356 1 50 . 1 . 1 6 6 LYS HB3 H 1 1.394 0.004 . 1 . . . . . 6 LYS HB3 . 27356 1 51 . 1 . 1 6 6 LYS C C 13 176.881 0.000 . 1 . . . . . 6 LYS C . 27356 1 52 . 1 . 1 6 6 LYS N N 15 130.043 0.160 . 1 . . . . . 6 LYS N . 27356 1 53 . 1 . 1 7 7 THR H H 1 8.852 0.016 . 1 . . . . . 7 THR H . 27356 1 54 . 1 . 1 7 7 THR HA H 1 5.078 0.085 . 1 . . . . . 7 THR HA . 27356 1 55 . 1 . 1 7 7 THR HB H 1 4.776 0.047 . 1 . . . . . 7 THR HB . 27356 1 56 . 1 . 1 7 7 THR HG21 H 1 1.159 0.030 . 1 . . . . . 7 THR QG2 . 27356 1 57 . 1 . 1 7 7 THR HG22 H 1 1.159 0.030 . 1 . . . . . 7 THR QG2 . 27356 1 58 . 1 . 1 7 7 THR HG23 H 1 1.159 0.030 . 1 . . . . . 7 THR QG2 . 27356 1 59 . 1 . 1 7 7 THR CG2 C 13 21.666 0.191 . 1 . . . . . 7 THR CG2 . 27356 1 60 . 1 . 1 7 7 THR N N 15 117.725 0.074 . 1 . . . . . 7 THR N . 27356 1 61 . 1 . 1 8 8 ALA H H 1 8.935 0.023 . 1 . . . . . 8 ALA H . 27356 1 62 . 1 . 1 8 8 ALA HA H 1 4.287 0.044 . 1 . . . . . 8 ALA HA . 27356 1 63 . 1 . 1 8 8 ALA HB1 H 1 1.596 0.025 . 1 . . . . . 8 ALA QB . 27356 1 64 . 1 . 1 8 8 ALA HB2 H 1 1.596 0.025 . 1 . . . . . 8 ALA QB . 27356 1 65 . 1 . 1 8 8 ALA HB3 H 1 1.596 0.025 . 1 . . . . . 8 ALA QB . 27356 1 66 . 1 . 1 8 8 ALA CB C 13 18.913 0.255 . 1 . . . . . 8 ALA CB . 27356 1 67 . 1 . 1 8 8 ALA N N 15 125.211 0.132 . 1 . . . . . 8 ALA N . 27356 1 68 . 1 . 1 9 9 THR H H 1 7.576 0.013 . 1 . . . . . 9 THR H . 27356 1 69 . 1 . 1 9 9 THR HA H 1 4.337 0.000 . 1 . . . . . 9 THR HA . 27356 1 70 . 1 . 1 9 9 THR HG21 H 1 1.291 0.012 . 1 . . . . . 9 THR QG2 . 27356 1 71 . 1 . 1 9 9 THR HG22 H 1 1.291 0.012 . 1 . . . . . 9 THR QG2 . 27356 1 72 . 1 . 1 9 9 THR HG23 H 1 1.291 0.012 . 1 . . . . . 9 THR QG2 . 27356 1 73 . 1 . 1 9 9 THR C C 13 175.368 0.000 . 1 . . . . . 9 THR C . 27356 1 74 . 1 . 1 9 9 THR CG2 C 13 22.296 0.240 . 1 . . . . . 9 THR CG2 . 27356 1 75 . 1 . 1 9 9 THR N N 15 106.434 0.205 . 1 . . . . . 9 THR N . 27356 1 76 . 1 . 1 10 10 GLY H H 1 7.849 0.021 . 1 . . . . . 10 GLY H . 27356 1 77 . 1 . 1 10 10 GLY HA2 H 1 4.324 0.013 . 1 . . . . . 10 GLY HA2 . 27356 1 78 . 1 . 1 10 10 GLY HA3 H 1 3.538 0.000 . 1 . . . . . 10 GLY HA3 . 27356 1 79 . 1 . 1 10 10 GLY C C 13 173.804 0.000 . 1 . . . . . 10 GLY C . 27356 1 80 . 1 . 1 10 10 GLY N N 15 111.370 0.259 . 1 . . . . . 10 GLY N . 27356 1 81 . 1 . 1 11 11 LYS H H 1 7.281 0.023 . 1 . . . . . 11 LYS H . 27356 1 82 . 1 . 1 11 11 LYS HA H 1 4.327 0.016 . 1 . . . . . 11 LYS HA . 27356 1 83 . 1 . 1 11 11 LYS HB2 H 1 1.725 0.021 . 2 . . . . . 11 LYS QB . 27356 1 84 . 1 . 1 11 11 LYS HB3 H 1 1.725 0.021 . 2 . . . . . 11 LYS QB . 27356 1 85 . 1 . 1 11 11 LYS C C 13 175.586 0.000 . 1 . . . . . 11 LYS C . 27356 1 86 . 1 . 1 11 11 LYS N N 15 124.162 0.211 . 1 . . . . . 11 LYS N . 27356 1 87 . 1 . 1 12 12 THR H H 1 8.621 0.025 . 1 . . . . . 12 THR H . 27356 1 88 . 1 . 1 12 12 THR HA H 1 5.151 0.043 . 1 . . . . . 12 THR HA . 27356 1 89 . 1 . 1 12 12 THR HB H 1 3.893 0.022 . 1 . . . . . 12 THR HB . 27356 1 90 . 1 . 1 12 12 THR HG21 H 1 1.090 0.031 . 1 . . . . . 12 THR QG2 . 27356 1 91 . 1 . 1 12 12 THR HG22 H 1 1.090 0.031 . 1 . . . . . 12 THR QG2 . 27356 1 92 . 1 . 1 12 12 THR HG23 H 1 1.090 0.031 . 1 . . . . . 12 THR QG2 . 27356 1 93 . 1 . 1 12 12 THR C C 13 174.078 0.000 . 1 . . . . . 12 THR C . 27356 1 94 . 1 . 1 12 12 THR CG2 C 13 21.770 0.230 . 1 . . . . . 12 THR CG2 . 27356 1 95 . 1 . 1 12 12 THR N N 15 122.639 0.134 . 1 . . . . . 12 THR N . 27356 1 96 . 1 . 1 13 13 ILE H H 1 9.522 0.024 . 1 . . . . . 13 ILE H . 27356 1 97 . 1 . 1 13 13 ILE HA H 1 4.453 0.006 . 1 . . . . . 13 ILE HA . 27356 1 98 . 1 . 1 13 13 ILE HB H 1 1.820 0.064 . 1 . . . . . 13 ILE HB . 27356 1 99 . 1 . 1 13 13 ILE HG21 H 1 0.839 0.040 . 1 . . . . . 13 ILE QG2 . 27356 1 100 . 1 . 1 13 13 ILE HG22 H 1 0.839 0.040 . 1 . . . . . 13 ILE QG2 . 27356 1 101 . 1 . 1 13 13 ILE HG23 H 1 0.839 0.040 . 1 . . . . . 13 ILE QG2 . 27356 1 102 . 1 . 1 13 13 ILE HD11 H 1 0.663 0.022 . 1 . . . . . 13 ILE QD1 . 27356 1 103 . 1 . 1 13 13 ILE HD12 H 1 0.663 0.022 . 1 . . . . . 13 ILE QD1 . 27356 1 104 . 1 . 1 13 13 ILE HD13 H 1 0.663 0.022 . 1 . . . . . 13 ILE QD1 . 27356 1 105 . 1 . 1 13 13 ILE C C 13 174.990 0.000 . 1 . . . . . 13 ILE C . 27356 1 106 . 1 . 1 13 13 ILE CG2 C 13 17.695 0.301 . 1 . . . . . 13 ILE CG2 . 27356 1 107 . 1 . 1 13 13 ILE CD1 C 13 14.423 0.224 . 1 . . . . . 13 ILE CD1 . 27356 1 108 . 1 . 1 13 13 ILE N N 15 129.748 0.102 . 1 . . . . . 13 ILE N . 27356 1 109 . 1 . 1 14 14 THR H H 1 8.721 0.025 . 1 . . . . . 14 THR H . 27356 1 110 . 1 . 1 14 14 THR HA H 1 4.975 0.025 . 1 . . . . . 14 THR HA . 27356 1 111 . 1 . 1 14 14 THR HB H 1 3.997 0.000 . 1 . . . . . 14 THR HB . 27356 1 112 . 1 . 1 14 14 THR HG21 H 1 1.095 0.022 . 1 . . . . . 14 THR QG2 . 27356 1 113 . 1 . 1 14 14 THR HG22 H 1 1.095 0.022 . 1 . . . . . 14 THR QG2 . 27356 1 114 . 1 . 1 14 14 THR HG23 H 1 1.095 0.022 . 1 . . . . . 14 THR QG2 . 27356 1 115 . 1 . 1 14 14 THR C C 13 173.500 0.000 . 1 . . . . . 14 THR C . 27356 1 116 . 1 . 1 14 14 THR CG2 C 13 21.761 0.229 . 1 . . . . . 14 THR CG2 . 27356 1 117 . 1 . 1 14 14 THR N N 15 123.645 0.141 . 1 . . . . . 14 THR N . 27356 1 118 . 1 . 1 15 15 LEU H H 1 8.698 0.013 . 1 . . . . . 15 LEU H . 27356 1 119 . 1 . 1 15 15 LEU HA H 1 4.777 0.029 . 1 . . . . . 15 LEU HA . 27356 1 120 . 1 . 1 15 15 LEU HB2 H 1 1.353 0.076 . 2 . . . . . 15 LEU QB . 27356 1 121 . 1 . 1 15 15 LEU HB3 H 1 1.353 0.076 . 2 . . . . . 15 LEU QB . 27356 1 122 . 1 . 1 15 15 LEU HD11 H 1 0.768 0.038 . 2 . . . . . 15 LEU QD1 . 27356 1 123 . 1 . 1 15 15 LEU HD12 H 1 0.768 0.038 . 2 . . . . . 15 LEU QD1 . 27356 1 124 . 1 . 1 15 15 LEU HD13 H 1 0.768 0.038 . 2 . . . . . 15 LEU QD1 . 27356 1 125 . 1 . 1 15 15 LEU HD21 H 1 0.681 0.058 . 2 . . . . . 15 LEU QD2 . 27356 1 126 . 1 . 1 15 15 LEU HD22 H 1 0.681 0.058 . 2 . . . . . 15 LEU QD2 . 27356 1 127 . 1 . 1 15 15 LEU HD23 H 1 0.681 0.058 . 2 . . . . . 15 LEU QD2 . 27356 1 128 . 1 . 1 15 15 LEU C C 13 174.338 0.000 . 1 . . . . . 15 LEU C . 27356 1 129 . 1 . 1 15 15 LEU CD1 C 13 24.113 0.146 . 1 . . . . . 15 LEU CD1 . 27356 1 130 . 1 . 1 15 15 LEU CD2 C 13 26.812 0.203 . 1 . . . . . 15 LEU CD2 . 27356 1 131 . 1 . 1 15 15 LEU N N 15 126.720 0.145 . 1 . . . . . 15 LEU N . 27356 1 132 . 1 . 1 16 16 GLU H H 1 8.104 0.019 . 1 . . . . . 16 GLU H . 27356 1 133 . 1 . 1 16 16 GLU HA H 1 4.784 0.015 . 1 . . . . . 16 GLU HA . 27356 1 134 . 1 . 1 16 16 GLU HB2 H 1 1.807 0.036 . 2 . . . . . 16 GLU QB . 27356 1 135 . 1 . 1 16 16 GLU HB3 H 1 1.807 0.036 . 2 . . . . . 16 GLU QB . 27356 1 136 . 1 . 1 16 16 GLU C C 13 175.696 0.000 . 1 . . . . . 16 GLU C . 27356 1 137 . 1 . 1 16 16 GLU N N 15 124.261 0.241 . 1 . . . . . 16 GLU N . 27356 1 138 . 1 . 1 17 17 VAL H H 1 8.913 0.032 . 1 . . . . . 17 VAL H . 27356 1 139 . 1 . 1 17 17 VAL HA H 1 4.792 0.049 . 1 . . . . . 17 VAL HA . 27356 1 140 . 1 . 1 17 17 VAL HB H 1 2.240 0.051 . 1 . . . . . 17 VAL HB . 27356 1 141 . 1 . 1 17 17 VAL HG11 H 1 0.377 0.028 . 2 . . . . . 17 VAL QG1 . 27356 1 142 . 1 . 1 17 17 VAL HG12 H 1 0.377 0.028 . 2 . . . . . 17 VAL QG1 . 27356 1 143 . 1 . 1 17 17 VAL HG13 H 1 0.377 0.028 . 2 . . . . . 17 VAL QG1 . 27356 1 144 . 1 . 1 17 17 VAL HG21 H 1 0.650 0.019 . 2 . . . . . 17 VAL QG2 . 27356 1 145 . 1 . 1 17 17 VAL HG22 H 1 0.650 0.019 . 2 . . . . . 17 VAL QG2 . 27356 1 146 . 1 . 1 17 17 VAL HG23 H 1 0.650 0.019 . 2 . . . . . 17 VAL QG2 . 27356 1 147 . 1 . 1 17 17 VAL C C 13 173.914 0.000 . 1 . . . . . 17 VAL C . 27356 1 148 . 1 . 1 17 17 VAL CG1 C 13 19.406 0.283 . 1 . . . . . 17 VAL CG1 . 27356 1 149 . 1 . 1 17 17 VAL CG2 C 13 22.267 0.261 . 1 . . . . . 17 VAL CG2 . 27356 1 150 . 1 . 1 17 17 VAL N N 15 119.379 0.117 . 1 . . . . . 17 VAL N . 27356 1 151 . 1 . 1 18 18 GLU H H 1 8.639 0.040 . 1 . . . . . 18 GLU H . 27356 1 152 . 1 . 1 18 18 GLU HA H 1 5.063 0.000 . 1 . . . . . 18 GLU HA . 27356 1 153 . 1 . 1 18 18 GLU HB2 H 1 1.607 0.062 . 1 . . . . . 18 GLU HB2 . 27356 1 154 . 1 . 1 18 18 GLU HB3 H 1 2.252 0.028 . 1 . . . . . 18 GLU HB3 . 27356 1 155 . 1 . 1 18 18 GLU N N 15 121.087 0.218 . 1 . . . . . 18 GLU N . 27356 1 156 . 1 . 1 19 19 PRO HA H 1 4.046 0.019 . 1 . . . . . 19 PRO HA . 27356 1 157 . 1 . 1 19 19 PRO HB2 H 1 2.057 0.000 . 1 . . . . . 19 PRO HB2 . 27356 1 158 . 1 . 1 19 19 PRO HB3 H 1 2.438 0.000 . 1 . . . . . 19 PRO HB3 . 27356 1 159 . 1 . 1 19 19 PRO C C 13 175.065 0.000 . 1 . . . . . 19 PRO C . 27356 1 160 . 1 . 1 20 20 SER H H 1 7.026 0.023 . 1 . . . . . 20 SER H . 27356 1 161 . 1 . 1 20 20 SER HA H 1 4.233 0.000 . 1 . . . . . 20 SER HA . 27356 1 162 . 1 . 1 20 20 SER HB2 H 1 3.833 0.095 . 2 . . . . . 20 SER QB . 27356 1 163 . 1 . 1 20 20 SER HB3 H 1 3.833 0.095 . 2 . . . . . 20 SER QB . 27356 1 164 . 1 . 1 20 20 SER N N 15 105.413 0.180 . 1 . . . . . 20 SER N . 27356 1 165 . 1 . 1 21 21 ASP H H 1 8.038 0.034 . 1 . . . . . 21 ASP H . 27356 1 166 . 1 . 1 21 21 ASP HA H 1 4.764 0.005 . 1 . . . . . 21 ASP HA . 27356 1 167 . 1 . 1 21 21 ASP HB2 H 1 2.498 0.059 . 1 . . . . . 21 ASP HB2 . 27356 1 168 . 1 . 1 21 21 ASP HB3 H 1 2.951 0.078 . 1 . . . . . 21 ASP HB3 . 27356 1 169 . 1 . 1 21 21 ASP C C 13 176.124 0.000 . 1 . . . . . 21 ASP C . 27356 1 170 . 1 . 1 21 21 ASP N N 15 125.774 0.249 . 1 . . . . . 21 ASP N . 27356 1 171 . 1 . 1 22 22 THR H H 1 7.853 0.022 . 1 . . . . . 22 THR H . 27356 1 172 . 1 . 1 22 22 THR HB H 1 4.682 0.000 . 1 . . . . . 22 THR HB . 27356 1 173 . 1 . 1 22 22 THR HG21 H 1 1.286 0.017 . 1 . . . . . 22 THR QG2 . 27356 1 174 . 1 . 1 22 22 THR HG22 H 1 1.286 0.017 . 1 . . . . . 22 THR QG2 . 27356 1 175 . 1 . 1 22 22 THR HG23 H 1 1.286 0.017 . 1 . . . . . 22 THR QG2 . 27356 1 176 . 1 . 1 22 22 THR CG2 C 13 22.296 0.240 . 1 . . . . . 22 THR CG2 . 27356 1 177 . 1 . 1 22 22 THR N N 15 111.330 0.258 . 1 . . . . . 22 THR N . 27356 1 178 . 1 . 1 23 23 ILE H H 1 8.589 0.048 . 1 . . . . . 23 ILE H . 27356 1 179 . 1 . 1 23 23 ILE HA H 1 3.610 0.078 . 1 . . . . . 23 ILE HA . 27356 1 180 . 1 . 1 23 23 ILE HB H 1 2.604 0.070 . 1 . . . . . 23 ILE HB . 27356 1 181 . 1 . 1 23 23 ILE HG21 H 1 0.742 0.039 . 1 . . . . . 23 ILE QG2 . 27356 1 182 . 1 . 1 23 23 ILE HG22 H 1 0.742 0.039 . 1 . . . . . 23 ILE QG2 . 27356 1 183 . 1 . 1 23 23 ILE HG23 H 1 0.742 0.039 . 1 . . . . . 23 ILE QG2 . 27356 1 184 . 1 . 1 23 23 ILE HD11 H 1 0.518 0.037 . 1 . . . . . 23 ILE QD1 . 27356 1 185 . 1 . 1 23 23 ILE HD12 H 1 0.518 0.037 . 1 . . . . . 23 ILE QD1 . 27356 1 186 . 1 . 1 23 23 ILE HD13 H 1 0.518 0.037 . 1 . . . . . 23 ILE QD1 . 27356 1 187 . 1 . 1 23 23 ILE CG2 C 13 17.882 0.196 . 1 . . . . . 23 ILE CG2 . 27356 1 188 . 1 . 1 23 23 ILE CD1 C 13 8.988 0.223 . 1 . . . . . 23 ILE CD1 . 27356 1 189 . 1 . 1 23 23 ILE N N 15 122.665 0.160 . 1 . . . . . 23 ILE N . 27356 1 190 . 1 . 1 24 24 GLU HA H 1 3.992 0.000 . 1 . . . . . 24 GLU HA . 27356 1 191 . 1 . 1 24 24 GLU HB2 H 1 1.889 0.000 . 1 . . . . . 24 GLU HB2 . 27356 1 192 . 1 . 1 24 24 GLU HB3 H 1 2.421 0.000 . 1 . . . . . 24 GLU HB3 . 27356 1 193 . 1 . 1 24 24 GLU C C 13 178.838 0.000 . 1 . . . . . 24 GLU C . 27356 1 194 . 1 . 1 25 25 ASN H H 1 7.926 0.023 . 1 . . . . . 25 ASN H . 27356 1 195 . 1 . 1 25 25 ASN HA H 1 4.461 0.000 . 1 . . . . . 25 ASN HA . 27356 1 196 . 1 . 1 25 25 ASN HB2 H 1 3.219 0.034 . 1 . . . . . 25 ASN HB2 . 27356 1 197 . 1 . 1 25 25 ASN HB3 H 1 3.438 0.018 . 1 . . . . . 25 ASN HB3 . 27356 1 198 . 1 . 1 25 25 ASN C C 13 178.198 0.000 . 1 . . . . . 25 ASN C . 27356 1 199 . 1 . 1 25 25 ASN N N 15 123.195 0.154 . 1 . . . . . 25 ASN N . 27356 1 200 . 1 . 1 26 26 VAL H H 1 8.103 0.036 . 1 . . . . . 26 VAL H . 27356 1 201 . 1 . 1 26 26 VAL HA H 1 3.328 0.086 . 1 . . . . . 26 VAL HA . 27356 1 202 . 1 . 1 26 26 VAL HB H 1 2.346 0.055 . 1 . . . . . 26 VAL HB . 27356 1 203 . 1 . 1 26 26 VAL HG11 H 1 0.655 0.032 . 2 . . . . . 26 VAL QG1 . 27356 1 204 . 1 . 1 26 26 VAL HG12 H 1 0.655 0.032 . 2 . . . . . 26 VAL QG1 . 27356 1 205 . 1 . 1 26 26 VAL HG13 H 1 0.655 0.032 . 2 . . . . . 26 VAL QG1 . 27356 1 206 . 1 . 1 26 26 VAL HG21 H 1 0.922 0.045 . 2 . . . . . 26 VAL QG2 . 27356 1 207 . 1 . 1 26 26 VAL HG22 H 1 0.922 0.045 . 2 . . . . . 26 VAL QG2 . 27356 1 208 . 1 . 1 26 26 VAL HG23 H 1 0.922 0.045 . 2 . . . . . 26 VAL QG2 . 27356 1 209 . 1 . 1 26 26 VAL C C 13 177.623 0.000 . 1 . . . . . 26 VAL C . 27356 1 210 . 1 . 1 26 26 VAL CG1 C 13 21.282 0.193 . 1 . . . . . 26 VAL CG1 . 27356 1 211 . 1 . 1 26 26 VAL CG2 C 13 23.454 0.296 . 1 . . . . . 26 VAL CG2 . 27356 1 212 . 1 . 1 26 26 VAL N N 15 124.226 0.238 . 1 . . . . . 26 VAL N . 27356 1 213 . 1 . 1 27 27 LYS H H 1 8.568 0.040 . 1 . . . . . 27 LYS H . 27356 1 214 . 1 . 1 27 27 LYS HA H 1 4.441 0.000 . 1 . . . . . 27 LYS HA . 27356 1 215 . 1 . 1 27 27 LYS HB2 H 1 2.022 0.037 . 1 . . . . . 27 LYS HB2 . 27356 1 216 . 1 . 1 27 27 LYS HB3 H 1 1.519 0.045 . 1 . . . . . 27 LYS HB3 . 27356 1 217 . 1 . 1 27 27 LYS C C 13 180.309 0.000 . 1 . . . . . 27 LYS C . 27356 1 218 . 1 . 1 27 27 LYS N N 15 120.829 0.103 . 1 . . . . . 27 LYS N . 27356 1 219 . 1 . 1 28 28 ALA H H 1 7.975 0.037 . 1 . . . . . 28 ALA H . 27356 1 220 . 1 . 1 28 28 ALA HA H 1 4.179 0.061 . 1 . . . . . 28 ALA HA . 27356 1 221 . 1 . 1 28 28 ALA HB1 H 1 1.593 0.026 . 1 . . . . . 28 ALA QB . 27356 1 222 . 1 . 1 28 28 ALA HB2 H 1 1.593 0.026 . 1 . . . . . 28 ALA QB . 27356 1 223 . 1 . 1 28 28 ALA HB3 H 1 1.593 0.026 . 1 . . . . . 28 ALA QB . 27356 1 224 . 1 . 1 28 28 ALA C C 13 180.041 0.000 . 1 . . . . . 28 ALA C . 27356 1 225 . 1 . 1 28 28 ALA CB C 13 17.669 0.298 . 1 . . . . . 28 ALA CB . 27356 1 226 . 1 . 1 28 28 ALA N N 15 125.466 0.260 . 1 . . . . . 28 ALA N . 27356 1 227 . 1 . 1 29 29 LYS H H 1 7.903 0.025 . 1 . . . . . 29 LYS H . 27356 1 228 . 1 . 1 29 29 LYS HA H 1 4.175 0.031 . 1 . . . . . 29 LYS HA . 27356 1 229 . 1 . 1 29 29 LYS HB2 H 1 2.244 0.067 . 2 . . . . . 29 LYS QB . 27356 1 230 . 1 . 1 29 29 LYS HB3 H 1 2.244 0.067 . 2 . . . . . 29 LYS QB . 27356 1 231 . 1 . 1 29 29 LYS C C 13 180.993 0.000 . 1 . . . . . 29 LYS C . 27356 1 232 . 1 . 1 29 29 LYS N N 15 122.132 0.162 . 1 . . . . . 29 LYS N . 27356 1 233 . 1 . 1 30 30 ILE H H 1 8.393 0.053 . 1 . . . . . 30 ILE H . 27356 1 234 . 1 . 1 30 30 ILE HA H 1 3.463 0.074 . 1 . . . . . 30 ILE HA . 27356 1 235 . 1 . 1 30 30 ILE HB H 1 2.341 0.019 . 1 . . . . . 30 ILE HB . 27356 1 236 . 1 . 1 30 30 ILE HG21 H 1 0.646 0.041 . 1 . . . . . 30 ILE QG2 . 27356 1 237 . 1 . 1 30 30 ILE HG22 H 1 0.646 0.041 . 1 . . . . . 30 ILE QG2 . 27356 1 238 . 1 . 1 30 30 ILE HG23 H 1 0.646 0.041 . 1 . . . . . 30 ILE QG2 . 27356 1 239 . 1 . 1 30 30 ILE HD11 H 1 0.861 0.034 . 1 . . . . . 30 ILE QD1 . 27356 1 240 . 1 . 1 30 30 ILE HD12 H 1 0.861 0.034 . 1 . . . . . 30 ILE QD1 . 27356 1 241 . 1 . 1 30 30 ILE HD13 H 1 0.861 0.034 . 1 . . . . . 30 ILE QD1 . 27356 1 242 . 1 . 1 30 30 ILE CG2 C 13 17.148 0.137 . 1 . . . . . 30 ILE CG2 . 27356 1 243 . 1 . 1 30 30 ILE CD1 C 13 15.197 0.388 . 1 . . . . . 30 ILE CD1 . 27356 1 244 . 1 . 1 30 30 ILE N N 15 123.694 0.232 . 1 . . . . . 30 ILE N . 27356 1 245 . 1 . 1 31 31 GLN H H 1 8.556 0.063 . 1 . . . . . 31 GLN H . 27356 1 246 . 1 . 1 31 31 GLN HA H 1 3.849 0.031 . 1 . . . . . 31 GLN HA . 27356 1 247 . 1 . 1 31 31 GLN HB2 H 1 1.921 0.052 . 2 . . . . . 31 GLN QB . 27356 1 248 . 1 . 1 31 31 GLN HB3 H 1 1.921 0.052 . 2 . . . . . 31 GLN QB . 27356 1 249 . 1 . 1 31 31 GLN N N 15 124.598 0.198 . 1 . . . . . 31 GLN N . 27356 1 250 . 1 . 1 32 32 ASP H H 1 8.037 0.031 . 1 . . . . . 32 ASP H . 27356 1 251 . 1 . 1 32 32 ASP HA H 1 4.173 0.019 . 1 . . . . . 32 ASP HA . 27356 1 252 . 1 . 1 32 32 ASP HB2 H 1 2.727 0.010 . 2 . . . . . 32 ASP QB . 27356 1 253 . 1 . 1 32 32 ASP HB3 H 1 2.727 0.010 . 2 . . . . . 32 ASP QB . 27356 1 254 . 1 . 1 32 32 ASP C C 13 177.138 0.000 . 1 . . . . . 32 ASP C . 27356 1 255 . 1 . 1 32 32 ASP N N 15 121.983 0.195 . 1 . . . . . 32 ASP N . 27356 1 256 . 1 . 1 33 33 LYS H H 1 7.440 0.030 . 1 . . . . . 33 LYS H . 27356 1 257 . 1 . 1 33 33 LYS HA H 1 4.212 0.004 . 1 . . . . . 33 LYS HA . 27356 1 258 . 1 . 1 33 33 LYS HB2 H 1 1.992 0.025 . 1 . . . . . 33 LYS HB2 . 27356 1 259 . 1 . 1 33 33 LYS HB3 H 1 1.806 0.044 . 1 . . . . . 33 LYS HB3 . 27356 1 260 . 1 . 1 33 33 LYS C C 13 170.861 0.000 . 1 . . . . . 33 LYS C . 27356 1 261 . 1 . 1 33 33 LYS N N 15 117.516 0.162 . 1 . . . . . 33 LYS N . 27356 1 262 . 1 . 1 34 34 GLU H H 1 8.687 0.022 . 1 . . . . . 34 GLU H . 27356 1 263 . 1 . 1 34 34 GLU HA H 1 4.472 0.000 . 1 . . . . . 34 GLU HA . 27356 1 264 . 1 . 1 34 34 GLU HB2 H 1 1.665 0.066 . 1 . . . . . 34 GLU HB2 . 27356 1 265 . 1 . 1 34 34 GLU HB3 H 1 2.037 0.087 . 1 . . . . . 34 GLU HB3 . 27356 1 266 . 1 . 1 34 34 GLU C C 13 177.794 0.000 . 1 . . . . . 34 GLU C . 27356 1 267 . 1 . 1 34 34 GLU N N 15 116.148 0.131 . 1 . . . . . 34 GLU N . 27356 1 268 . 1 . 1 35 35 GLY H H 1 8.469 0.015 . 1 . . . . . 35 GLY H . 27356 1 269 . 1 . 1 35 35 GLY HA2 H 1 4.187 0.029 . 1 . . . . . 35 GLY HA2 . 27356 1 270 . 1 . 1 35 35 GLY HA3 H 1 3.849 0.031 . 1 . . . . . 35 GLY HA3 . 27356 1 271 . 1 . 1 35 35 GLY C C 13 173.810 0.000 . 1 . . . . . 35 GLY C . 27356 1 272 . 1 . 1 35 35 GLY N N 15 110.703 0.131 . 1 . . . . . 35 GLY N . 27356 1 273 . 1 . 1 36 36 ILE H H 1 6.120 0.015 . 1 . . . . . 36 ILE H . 27356 1 274 . 1 . 1 36 36 ILE HA H 1 4.315 0.017 . 1 . . . . . 36 ILE HA . 27356 1 275 . 1 . 1 36 36 ILE HB H 1 1.327 0.031 . 1 . . . . . 36 ILE HB . 27356 1 276 . 1 . 1 36 36 ILE HG21 H 1 0.797 0.086 . 1 . . . . . 36 ILE QG2 . 27356 1 277 . 1 . 1 36 36 ILE HG22 H 1 0.797 0.086 . 1 . . . . . 36 ILE QG2 . 27356 1 278 . 1 . 1 36 36 ILE HG23 H 1 0.797 0.086 . 1 . . . . . 36 ILE QG2 . 27356 1 279 . 1 . 1 36 36 ILE HD11 H 1 0.721 0.055 . 1 . . . . . 36 ILE QD1 . 27356 1 280 . 1 . 1 36 36 ILE HD12 H 1 0.721 0.055 . 1 . . . . . 36 ILE QD1 . 27356 1 281 . 1 . 1 36 36 ILE HD13 H 1 0.721 0.055 . 1 . . . . . 36 ILE QD1 . 27356 1 282 . 1 . 1 36 36 ILE CD1 C 13 13.597 0.276 . 1 . . . . . 36 ILE CD1 . 27356 1 283 . 1 . 1 36 36 ILE N N 15 122.117 0.210 . 1 . . . . . 36 ILE N . 27356 1 284 . 1 . 1 38 38 PRO HA H 1 4.208 0.004 . 1 . . . . . 38 PRO HA . 27356 1 285 . 1 . 1 38 38 PRO HB2 H 1 2.143 0.028 . 2 . . . . . 38 PRO QB . 27356 1 286 . 1 . 1 38 38 PRO HB3 H 1 2.143 0.028 . 2 . . . . . 38 PRO QB . 27356 1 287 . 1 . 1 38 38 PRO C C 13 178.170 0.000 . 1 . . . . . 38 PRO C . 27356 1 288 . 1 . 1 39 39 ASP H H 1 8.541 0.023 . 1 . . . . . 39 ASP H . 27356 1 289 . 1 . 1 39 39 ASP HA H 1 4.469 0.000 . 1 . . . . . 39 ASP HA . 27356 1 290 . 1 . 1 39 39 ASP HB2 H 1 2.697 0.036 . 1 . . . . . 39 ASP HB2 . 27356 1 291 . 1 . 1 39 39 ASP HB3 H 1 2.661 0.000 . 1 . . . . . 39 ASP HB3 . 27356 1 292 . 1 . 1 39 39 ASP C C 13 176.863 0.000 . 1 . . . . . 39 ASP C . 27356 1 293 . 1 . 1 39 39 ASP N N 15 115.549 0.174 . 1 . . . . . 39 ASP N . 27356 1 294 . 1 . 1 40 40 GLN H H 1 7.804 0.028 . 1 . . . . . 40 GLN H . 27356 1 295 . 1 . 1 40 40 GLN HA H 1 4.436 0.033 . 1 . . . . . 40 GLN HA . 27356 1 296 . 1 . 1 40 40 GLN HB2 H 1 2.439 0.022 . 1 . . . . . 40 GLN HB2 . 27356 1 297 . 1 . 1 40 40 GLN HB3 H 1 1.821 0.008 . 1 . . . . . 40 GLN HB3 . 27356 1 298 . 1 . 1 40 40 GLN C C 13 175.125 0.000 . 1 . . . . . 40 GLN C . 27356 1 299 . 1 . 1 40 40 GLN N N 15 118.911 0.167 . 1 . . . . . 40 GLN N . 27356 1 300 . 1 . 1 41 41 GLN H H 1 7.400 0.027 . 1 . . . . . 41 GLN H . 27356 1 301 . 1 . 1 41 41 GLN HA H 1 4.212 0.046 . 1 . . . . . 41 GLN HA . 27356 1 302 . 1 . 1 41 41 GLN HB2 H 1 2.372 0.044 . 2 . . . . . 41 GLN QB . 27356 1 303 . 1 . 1 41 41 GLN HB3 H 1 2.372 0.044 . 2 . . . . . 41 GLN QB . 27356 1 304 . 1 . 1 41 41 GLN C C 13 176.109 0.000 . 1 . . . . . 41 GLN C . 27356 1 305 . 1 . 1 41 41 GLN N N 15 119.694 0.201 . 1 . . . . . 41 GLN N . 27356 1 306 . 1 . 1 42 42 ARG H H 1 8.697 0.049 . 1 . . . . . 42 ARG H . 27356 1 307 . 1 . 1 42 42 ARG HA H 1 4.466 0.011 . 1 . . . . . 42 ARG HA . 27356 1 308 . 1 . 1 42 42 ARG HB2 H 1 1.756 0.039 . 1 . . . . . 42 ARG HB2 . 27356 1 309 . 1 . 1 42 42 ARG HB3 H 1 1.505 0.000 . 1 . . . . . 42 ARG HB3 . 27356 1 310 . 1 . 1 42 42 ARG C C 13 174.897 0.000 . 1 . . . . . 42 ARG C . 27356 1 311 . 1 . 1 42 42 ARG N N 15 124.934 0.119 . 1 . . . . . 42 ARG N . 27356 1 312 . 1 . 1 43 43 LEU H H 1 8.886 0.026 . 1 . . . . . 43 LEU H . 27356 1 313 . 1 . 1 43 43 LEU HA H 1 5.367 0.000 . 1 . . . . . 43 LEU HA . 27356 1 314 . 1 . 1 43 43 LEU HB2 H 1 1.139 0.026 . 1 . . . . . 43 LEU HB2 . 27356 1 315 . 1 . 1 43 43 LEU HB3 H 1 1.542 0.037 . 1 . . . . . 43 LEU HB3 . 27356 1 316 . 1 . 1 43 43 LEU HD11 H 1 0.723 0.052 . 2 . . . . . 43 LEU QD1 . 27356 1 317 . 1 . 1 43 43 LEU HD12 H 1 0.723 0.052 . 2 . . . . . 43 LEU QD1 . 27356 1 318 . 1 . 1 43 43 LEU HD13 H 1 0.723 0.052 . 2 . . . . . 43 LEU QD1 . 27356 1 319 . 1 . 1 43 43 LEU C C 13 174.897 0.000 . 1 . . . . . 43 LEU C . 27356 1 320 . 1 . 1 43 43 LEU CD1 C 13 26.549 0.293 . 1 . . . . . 43 LEU CD1 . 27356 1 321 . 1 . 1 43 43 LEU N N 15 128.136 0.073 . 1 . . . . . 43 LEU N . 27356 1 322 . 1 . 1 44 44 ALA H H 1 8.940 0.018 . 1 . . . . . 44 ALA H . 27356 1 323 . 1 . 1 44 44 ALA HA H 1 5.335 0.000 . 1 . . . . . 44 ALA HA . 27356 1 324 . 1 . 1 44 44 ALA HB1 H 1 1.132 0.027 . 1 . . . . . 44 ALA QB . 27356 1 325 . 1 . 1 44 44 ALA HB2 H 1 1.132 0.027 . 1 . . . . . 44 ALA QB . 27356 1 326 . 1 . 1 44 44 ALA HB3 H 1 1.132 0.027 . 1 . . . . . 44 ALA QB . 27356 1 327 . 1 . 1 44 44 ALA CB C 13 23.533 0.303 . 1 . . . . . 44 ALA CB . 27356 1 328 . 1 . 1 44 44 ALA N N 15 125.194 0.117 . 1 . . . . . 44 ALA N . 27356 1 329 . 1 . 1 45 45 PHE H H 1 8.616 0.032 . 1 . . . . . 45 PHE H . 27356 1 330 . 1 . 1 45 45 PHE HA H 1 5.077 0.039 . 1 . . . . . 45 PHE HA . 27356 1 331 . 1 . 1 45 45 PHE HB2 H 1 2.727 0.000 . 1 . . . . . 45 PHE HB2 . 27356 1 332 . 1 . 1 45 45 PHE HB3 H 1 2.914 0.024 . 1 . . . . . 45 PHE HB3 . 27356 1 333 . 1 . 1 45 45 PHE HD1 H 1 7.307 0.051 . 3 . . . . . 45 PHE QD . 27356 1 334 . 1 . 1 45 45 PHE HD2 H 1 7.307 0.051 . 3 . . . . . 45 PHE QD . 27356 1 335 . 1 . 1 45 45 PHE HE1 H 1 7.475 0.025 . 3 . . . . . 45 PHE QE . 27356 1 336 . 1 . 1 45 45 PHE HE2 H 1 7.475 0.025 . 3 . . . . . 45 PHE QE . 27356 1 337 . 1 . 1 45 45 PHE C C 13 174.607 0.000 . 1 . . . . . 45 PHE C . 27356 1 338 . 1 . 1 45 45 PHE CD1 C 13 131.930 0.233 . 1 . . . . . 45 PHE CD1 . 27356 1 339 . 1 . 1 45 45 PHE CE1 C 13 131.880 0.232 . 1 . . . . . 45 PHE CE1 . 27356 1 340 . 1 . 1 45 45 PHE N N 15 120.599 0.164 . 1 . . . . . 45 PHE N . 27356 1 341 . 1 . 1 46 46 ALA H H 1 9.072 0.036 . 1 . . . . . 46 ALA H . 27356 1 342 . 1 . 1 46 46 ALA HA H 1 3.667 0.022 . 1 . . . . . 46 ALA HA . 27356 1 343 . 1 . 1 46 46 ALA HB1 H 1 0.841 0.024 . 1 . . . . . 46 ALA QB . 27356 1 344 . 1 . 1 46 46 ALA HB2 H 1 0.841 0.024 . 1 . . . . . 46 ALA QB . 27356 1 345 . 1 . 1 46 46 ALA HB3 H 1 0.841 0.024 . 1 . . . . . 46 ALA QB . 27356 1 346 . 1 . 1 46 46 ALA C C 13 176.624 0.000 . 1 . . . . . 46 ALA C . 27356 1 347 . 1 . 1 46 46 ALA CB C 13 16.572 0.185 . 1 . . . . . 46 ALA CB . 27356 1 348 . 1 . 1 46 46 ALA N N 15 134.273 0.203 . 1 . . . . . 46 ALA N . 27356 1 349 . 1 . 1 47 47 GLY H H 1 8.578 0.020 . 1 . . . . . 47 GLY H . 27356 1 350 . 1 . 1 47 47 GLY HA2 H 1 4.060 0.017 . 1 . . . . . 47 GLY HA2 . 27356 1 351 . 1 . 1 47 47 GLY HA3 H 1 3.509 0.067 . 1 . . . . . 47 GLY HA3 . 27356 1 352 . 1 . 1 47 47 GLY C C 13 173.863 0.000 . 1 . . . . . 47 GLY C . 27356 1 353 . 1 . 1 47 47 GLY N N 15 105.633 0.048 . 1 . . . . . 47 GLY N . 27356 1 354 . 1 . 1 48 48 LYS H H 1 7.912 0.021 . 1 . . . . . 48 LYS H . 27356 1 355 . 1 . 1 48 48 LYS HA H 1 4.532 0.049 . 1 . . . . . 48 LYS HA . 27356 1 356 . 1 . 1 48 48 LYS HB2 H 1 1.898 0.022 . 2 . . . . . 48 LYS QB . 27356 1 357 . 1 . 1 48 48 LYS HB3 H 1 1.898 0.022 . 2 . . . . . 48 LYS QB . 27356 1 358 . 1 . 1 48 48 LYS C C 13 175.181 0.000 . 1 . . . . . 48 LYS C . 27356 1 359 . 1 . 1 48 48 LYS N N 15 123.977 0.211 . 1 . . . . . 48 LYS N . 27356 1 360 . 1 . 1 49 49 GLN H H 1 8.605 0.008 . 1 . . . . . 49 GLN H . 27356 1 361 . 1 . 1 49 49 GLN HA H 1 4.394 0.049 . 1 . . . . . 49 GLN HA . 27356 1 362 . 1 . 1 49 49 GLN C C 13 175.752 0.000 . 1 . . . . . 49 GLN C . 27356 1 363 . 1 . 1 49 49 GLN N N 15 124.636 0.081 . 1 . . . . . 49 GLN N . 27356 1 364 . 1 . 1 50 50 LEU H H 1 8.402 0.039 . 1 . . . . . 50 LEU H . 27356 1 365 . 1 . 1 50 50 LEU HA H 1 4.201 0.044 . 1 . . . . . 50 LEU HA . 27356 1 366 . 1 . 1 50 50 LEU HB2 H 1 1.031 0.029 . 1 . . . . . 50 LEU HB2 . 27356 1 367 . 1 . 1 50 50 LEU HB3 H 1 1.426 0.079 . 1 . . . . . 50 LEU HB3 . 27356 1 368 . 1 . 1 50 50 LEU HD11 H 1 0.476 0.033 . 2 . . . . . 50 LEU QD1 . 27356 1 369 . 1 . 1 50 50 LEU HD12 H 1 0.476 0.033 . 2 . . . . . 50 LEU QD1 . 27356 1 370 . 1 . 1 50 50 LEU HD13 H 1 0.476 0.033 . 2 . . . . . 50 LEU QD1 . 27356 1 371 . 1 . 1 50 50 LEU HD21 H 1 -0.213 0.025 . 2 . . . . . 50 LEU QD2 . 27356 1 372 . 1 . 1 50 50 LEU HD22 H 1 -0.213 0.025 . 2 . . . . . 50 LEU QD2 . 27356 1 373 . 1 . 1 50 50 LEU HD23 H 1 -0.213 0.025 . 2 . . . . . 50 LEU QD2 . 27356 1 374 . 1 . 1 50 50 LEU CD1 C 13 25.973 0.202 . 1 . . . . . 50 LEU CD1 . 27356 1 375 . 1 . 1 50 50 LEU CD2 C 13 19.598 0.169 . 1 . . . . . 50 LEU CD2 . 27356 1 376 . 1 . 1 50 50 LEU N N 15 126.432 0.221 . 1 . . . . . 50 LEU N . 27356 1 377 . 1 . 1 51 51 GLU H H 1 8.387 0.029 . 1 . . . . . 51 GLU H . 27356 1 378 . 1 . 1 51 51 GLU HA H 1 4.429 0.000 . 1 . . . . . 51 GLU HA . 27356 1 379 . 1 . 1 51 51 GLU HB2 H 1 1.888 0.007 . 1 . . . . . 51 GLU HB2 . 27356 1 380 . 1 . 1 51 51 GLU HB3 H 1 2.292 0.000 . 1 . . . . . 51 GLU HB3 . 27356 1 381 . 1 . 1 51 51 GLU C C 13 175.387 0.000 . 1 . . . . . 51 GLU C . 27356 1 382 . 1 . 1 51 51 GLU N N 15 125.310 0.226 . 1 . . . . . 51 GLU N . 27356 1 383 . 1 . 1 52 52 ASP H H 1 8.175 0.026 . 1 . . . . . 52 ASP H . 27356 1 384 . 1 . 1 52 52 ASP HA H 1 4.428 0.063 . 1 . . . . . 52 ASP HA . 27356 1 385 . 1 . 1 52 52 ASP N N 15 122.308 0.230 . 1 . . . . . 52 ASP N . 27356 1 386 . 1 . 1 53 53 GLY HA2 H 1 4.027 0.000 . 2 . . . . . 53 GLY QA . 27356 1 387 . 1 . 1 53 53 GLY HA3 H 1 4.027 0.000 . 2 . . . . . 53 GLY QA . 27356 1 388 . 1 . 1 53 53 GLY C C 13 174.607 0.000 . 1 . . . . . 53 GLY C . 27356 1 389 . 1 . 1 54 54 ARG H H 1 7.447 0.023 . 1 . . . . . 54 ARG H . 27356 1 390 . 1 . 1 54 54 ARG HA H 1 4.714 0.034 . 1 . . . . . 54 ARG HA . 27356 1 391 . 1 . 1 54 54 ARG HB2 H 1 2.185 0.023 . 1 . . . . . 54 ARG HB2 . 27356 1 392 . 1 . 1 54 54 ARG HB3 H 1 2.195 0.022 . 1 . . . . . 54 ARG HB3 . 27356 1 393 . 1 . 1 54 54 ARG C C 13 175.231 0.000 . 1 . . . . . 54 ARG C . 27356 1 394 . 1 . 1 54 54 ARG N N 15 121.255 0.236 . 1 . . . . . 54 ARG N . 27356 1 395 . 1 . 1 55 55 THR H H 1 8.806 0.019 . 1 . . . . . 55 THR H . 27356 1 396 . 1 . 1 55 55 THR HB H 1 4.600 0.024 . 1 . . . . . 55 THR HB . 27356 1 397 . 1 . 1 55 55 THR HG21 H 1 1.100 0.026 . 1 . . . . . 55 THR QG2 . 27356 1 398 . 1 . 1 55 55 THR HG22 H 1 1.100 0.026 . 1 . . . . . 55 THR QG2 . 27356 1 399 . 1 . 1 55 55 THR HG23 H 1 1.100 0.026 . 1 . . . . . 55 THR QG2 . 27356 1 400 . 1 . 1 55 55 THR C C 13 176.803 0.000 . 1 . . . . . 55 THR C . 27356 1 401 . 1 . 1 55 55 THR CG2 C 13 21.770 0.230 . 1 . . . . . 55 THR CG2 . 27356 1 402 . 1 . 1 55 55 THR N N 15 110.834 0.165 . 1 . . . . . 55 THR N . 27356 1 403 . 1 . 1 56 56 LEU H H 1 8.158 0.033 . 1 . . . . . 56 LEU H . 27356 1 404 . 1 . 1 56 56 LEU HA H 1 4.113 0.063 . 1 . . . . . 56 LEU HA . 27356 1 405 . 1 . 1 56 56 LEU HB2 H 1 2.218 0.027 . 2 . . . . . 56 LEU QB . 27356 1 406 . 1 . 1 56 56 LEU HB3 H 1 2.218 0.027 . 2 . . . . . 56 LEU QB . 27356 1 407 . 1 . 1 56 56 LEU HD11 H 1 0.589 0.019 . 2 . . . . . 56 LEU QD1 . 27356 1 408 . 1 . 1 56 56 LEU HD12 H 1 0.589 0.019 . 2 . . . . . 56 LEU QD1 . 27356 1 409 . 1 . 1 56 56 LEU HD13 H 1 0.589 0.019 . 2 . . . . . 56 LEU QD1 . 27356 1 410 . 1 . 1 56 56 LEU HD21 H 1 0.720 0.030 . 2 . . . . . 56 LEU QD2 . 27356 1 411 . 1 . 1 56 56 LEU HD22 H 1 0.720 0.030 . 2 . . . . . 56 LEU QD2 . 27356 1 412 . 1 . 1 56 56 LEU HD23 H 1 0.720 0.030 . 2 . . . . . 56 LEU QD2 . 27356 1 413 . 1 . 1 56 56 LEU C C 13 175.657 0.000 . 1 . . . . . 56 LEU C . 27356 1 414 . 1 . 1 56 56 LEU CD1 C 13 23.057 0.222 . 1 . . . . . 56 LEU CD1 . 27356 1 415 . 1 . 1 56 56 LEU CD2 C 13 26.588 0.257 . 1 . . . . . 56 LEU CD2 . 27356 1 416 . 1 . 1 56 56 LEU N N 15 120.015 0.250 . 1 . . . . . 56 LEU N . 27356 1 417 . 1 . 1 57 57 SER H H 1 8.442 0.033 . 1 . . . . . 57 SER H . 27356 1 418 . 1 . 1 57 57 SER HA H 1 4.257 0.033 . 1 . . . . . 57 SER HA . 27356 1 419 . 1 . 1 57 57 SER HB2 H 1 3.823 0.056 . 1 . . . . . 57 SER HB2 . 27356 1 420 . 1 . 1 57 57 SER HB3 H 1 3.767 0.000 . 1 . . . . . 57 SER HB3 . 27356 1 421 . 1 . 1 57 57 SER C C 13 178.114 0.000 . 1 . . . . . 57 SER C . 27356 1 422 . 1 . 1 57 57 SER N N 15 115.359 0.198 . 1 . . . . . 57 SER N . 27356 1 423 . 1 . 1 58 58 ASP H H 1 7.930 0.023 . 1 . . . . . 58 ASP H . 27356 1 424 . 1 . 1 58 58 ASP HA H 1 4.266 0.000 . 1 . . . . . 58 ASP HA . 27356 1 425 . 1 . 1 58 58 ASP HB2 H 1 3.028 0.012 . 1 . . . . . 58 ASP HB2 . 27356 1 426 . 1 . 1 58 58 ASP HB3 H 1 2.275 0.073 . 1 . . . . . 58 ASP HB3 . 27356 1 427 . 1 . 1 58 58 ASP C C 13 177.223 0.000 . 1 . . . . . 58 ASP C . 27356 1 428 . 1 . 1 58 58 ASP N N 15 126.380 0.285 . 1 . . . . . 58 ASP N . 27356 1 429 . 1 . 1 59 59 TYR H H 1 7.242 0.028 . 1 . . . . . 59 TYR H . 27356 1 430 . 1 . 1 59 59 TYR HA H 1 4.647 0.080 . 1 . . . . . 59 TYR HA . 27356 1 431 . 1 . 1 59 59 TYR HB2 H 1 2.444 0.066 . 1 . . . . . 59 TYR HB2 . 27356 1 432 . 1 . 1 59 59 TYR HB3 H 1 3.451 0.065 . 1 . . . . . 59 TYR HB3 . 27356 1 433 . 1 . 1 59 59 TYR HD1 H 1 7.173 0.044 . 3 . . . . . 59 TYR QD . 27356 1 434 . 1 . 1 59 59 TYR HD2 H 1 7.173 0.044 . 3 . . . . . 59 TYR QD . 27356 1 435 . 1 . 1 59 59 TYR HE1 H 1 6.858 0.045 . 3 . . . . . 59 TYR QE . 27356 1 436 . 1 . 1 59 59 TYR HE2 H 1 6.858 0.045 . 3 . . . . . 59 TYR QE . 27356 1 437 . 1 . 1 59 59 TYR C C 13 174.575 0.000 . 1 . . . . . 59 TYR C . 27356 1 438 . 1 . 1 59 59 TYR CD1 C 13 133.314 0.232 . 1 . . . . . 59 TYR CD1 . 27356 1 439 . 1 . 1 59 59 TYR CE1 C 13 118.458 0.129 . 1 . . . . . 59 TYR CE1 . 27356 1 440 . 1 . 1 59 59 TYR N N 15 117.595 0.166 . 1 . . . . . 59 TYR N . 27356 1 441 . 1 . 1 60 60 ASN H H 1 8.168 0.036 . 1 . . . . . 60 ASN H . 27356 1 442 . 1 . 1 60 60 ASN HA H 1 4.258 0.004 . 1 . . . . . 60 ASN HA . 27356 1 443 . 1 . 1 60 60 ASN HB2 H 1 3.057 0.093 . 2 . . . . . 60 ASN QB . 27356 1 444 . 1 . 1 60 60 ASN HB3 H 1 3.057 0.093 . 2 . . . . . 60 ASN QB . 27356 1 445 . 1 . 1 60 60 ASN C C 13 174.088 0.000 . 1 . . . . . 60 ASN C . 27356 1 446 . 1 . 1 60 60 ASN N N 15 117.783 0.221 . 1 . . . . . 60 ASN N . 27356 1 447 . 1 . 1 61 61 ILE H H 1 7.235 0.028 . 1 . . . . . 61 ILE H . 27356 1 448 . 1 . 1 61 61 ILE HA H 1 3.259 0.000 . 1 . . . . . 61 ILE HA . 27356 1 449 . 1 . 1 61 61 ILE HB H 1 1.355 0.028 . 1 . . . . . 61 ILE HB . 27356 1 450 . 1 . 1 61 61 ILE HG21 H 1 0.436 0.032 . 1 . . . . . 61 ILE QG2 . 27356 1 451 . 1 . 1 61 61 ILE HG22 H 1 0.436 0.032 . 1 . . . . . 61 ILE QG2 . 27356 1 452 . 1 . 1 61 61 ILE HG23 H 1 0.436 0.032 . 1 . . . . . 61 ILE QG2 . 27356 1 453 . 1 . 1 61 61 ILE HD11 H 1 0.421 0.036 . 1 . . . . . 61 ILE QD1 . 27356 1 454 . 1 . 1 61 61 ILE HD12 H 1 0.421 0.036 . 1 . . . . . 61 ILE QD1 . 27356 1 455 . 1 . 1 61 61 ILE HD13 H 1 0.421 0.036 . 1 . . . . . 61 ILE QD1 . 27356 1 456 . 1 . 1 61 61 ILE C C 13 174.457 0.000 . 1 . . . . . 61 ILE C . 27356 1 457 . 1 . 1 61 61 ILE CG2 C 13 17.257 0.121 . 1 . . . . . 61 ILE CG2 . 27356 1 458 . 1 . 1 61 61 ILE CD1 C 13 14.348 0.167 . 1 . . . . . 61 ILE CD1 . 27356 1 459 . 1 . 1 61 61 ILE N N 15 120.704 0.192 . 1 . . . . . 61 ILE N . 27356 1 460 . 1 . 1 62 62 GLN H H 1 7.586 0.059 . 1 . . . . . 62 GLN H . 27356 1 461 . 1 . 1 62 62 GLN HA H 1 4.411 0.000 . 1 . . . . . 62 GLN HA . 27356 1 462 . 1 . 1 62 62 GLN HB2 H 1 2.310 0.000 . 1 . . . . . 62 GLN HB2 . 27356 1 463 . 1 . 1 62 62 GLN HB3 H 1 1.918 0.024 . 1 . . . . . 62 GLN HB3 . 27356 1 464 . 1 . 1 62 62 GLN N N 15 126.751 0.156 . 1 . . . . . 62 GLN N . 27356 1 465 . 1 . 1 63 63 LYS H H 1 8.450 0.030 . 1 . . . . . 63 LYS H . 27356 1 466 . 1 . 1 63 63 LYS HA H 1 3.935 0.036 . 1 . . . . . 63 LYS HA . 27356 1 467 . 1 . 1 63 63 LYS HB2 H 1 1.998 0.045 . 2 . . . . . 63 LYS QB . 27356 1 468 . 1 . 1 63 63 LYS HB3 H 1 1.998 0.045 . 2 . . . . . 63 LYS QB . 27356 1 469 . 1 . 1 63 63 LYS C C 13 175.569 0.000 . 1 . . . . . 63 LYS C . 27356 1 470 . 1 . 1 63 63 LYS N N 15 122.525 0.227 . 1 . . . . . 63 LYS N . 27356 1 471 . 1 . 1 64 64 GLU H H 1 9.299 0.038 . 1 . . . . . 64 GLU H . 27356 1 472 . 1 . 1 64 64 GLU HA H 1 3.454 0.009 . 1 . . . . . 64 GLU HA . 27356 1 473 . 1 . 1 64 64 GLU HB2 H 1 2.232 0.102 . 1 . . . . . 64 GLU HB2 . 27356 1 474 . 1 . 1 64 64 GLU HB3 H 1 2.626 0.034 . 1 . . . . . 64 GLU HB3 . 27356 1 475 . 1 . 1 64 64 GLU C C 13 174.993 0.000 . 1 . . . . . 64 GLU C . 27356 1 476 . 1 . 1 64 64 GLU N N 15 116.616 0.224 . 1 . . . . . 64 GLU N . 27356 1 477 . 1 . 1 65 65 SER H H 1 7.664 0.025 . 1 . . . . . 65 SER H . 27356 1 478 . 1 . 1 65 65 SER HA H 1 4.734 0.018 . 1 . . . . . 65 SER HA . 27356 1 479 . 1 . 1 65 65 SER HB2 H 1 3.916 0.073 . 1 . . . . . 65 SER HB2 . 27356 1 480 . 1 . 1 65 65 SER HB3 H 1 3.590 0.014 . 1 . . . . . 65 SER HB3 . 27356 1 481 . 1 . 1 65 65 SER C C 13 171.898 0.000 . 1 . . . . . 65 SER C . 27356 1 482 . 1 . 1 65 65 SER N N 15 117.074 0.208 . 1 . . . . . 65 SER N . 27356 1 483 . 1 . 1 66 66 THR H H 1 8.684 0.025 . 1 . . . . . 66 THR H . 27356 1 484 . 1 . 1 66 66 THR HA H 1 5.235 0.063 . 1 . . . . . 66 THR HA . 27356 1 485 . 1 . 1 66 66 THR HB H 1 4.049 0.033 . 1 . . . . . 66 THR HB . 27356 1 486 . 1 . 1 66 66 THR HG21 H 1 1.005 0.035 . 1 . . . . . 66 THR QG2 . 27356 1 487 . 1 . 1 66 66 THR HG22 H 1 1.005 0.035 . 1 . . . . . 66 THR QG2 . 27356 1 488 . 1 . 1 66 66 THR HG23 H 1 1.005 0.035 . 1 . . . . . 66 THR QG2 . 27356 1 489 . 1 . 1 66 66 THR C C 13 173.730 0.000 . 1 . . . . . 66 THR C . 27356 1 490 . 1 . 1 66 66 THR CG2 C 13 21.704 0.334 . 1 . . . . . 66 THR CG2 . 27356 1 491 . 1 . 1 66 66 THR N N 15 119.374 0.125 . 1 . . . . . 66 THR N . 27356 1 492 . 1 . 1 67 67 LEU H H 1 9.426 0.028 . 1 . . . . . 67 LEU H . 27356 1 493 . 1 . 1 67 67 LEU HA H 1 5.095 0.068 . 1 . . . . . 67 LEU HA . 27356 1 494 . 1 . 1 67 67 LEU HB2 H 1 1.679 0.058 . 2 . . . . . 67 LEU QB . 27356 1 495 . 1 . 1 67 67 LEU HB3 H 1 1.679 0.058 . 2 . . . . . 67 LEU QB . 27356 1 496 . 1 . 1 67 67 LEU HD11 H 1 0.652 0.031 . 2 . . . . . 67 LEU QD1 . 27356 1 497 . 1 . 1 67 67 LEU HD12 H 1 0.652 0.031 . 2 . . . . . 67 LEU QD1 . 27356 1 498 . 1 . 1 67 67 LEU HD13 H 1 0.652 0.031 . 2 . . . . . 67 LEU QD1 . 27356 1 499 . 1 . 1 67 67 LEU C C 13 175.210 0.000 . 1 . . . . . 67 LEU C . 27356 1 500 . 1 . 1 67 67 LEU CD1 C 13 24.637 0.183 . 1 . . . . . 67 LEU CD1 . 27356 1 501 . 1 . 1 67 67 LEU N N 15 129.558 0.191 . 1 . . . . . 67 LEU N . 27356 1 502 . 1 . 1 68 68 HIS H H 1 9.097 0.040 . 1 . . . . . 68 HIS H . 27356 1 503 . 1 . 1 68 68 HIS HA H 1 5.150 0.095 . 1 . . . . . 68 HIS HA . 27356 1 504 . 1 . 1 68 68 HIS HB2 H 1 3.008 0.062 . 1 . . . . . 68 HIS HB2 . 27356 1 505 . 1 . 1 68 68 HIS HB3 H 1 2.665 0.034 . 1 . . . . . 68 HIS HB3 . 27356 1 506 . 1 . 1 68 68 HIS C C 13 173.845 0.000 . 1 . . . . . 68 HIS C . 27356 1 507 . 1 . 1 68 68 HIS N N 15 121.264 0.138 . 1 . . . . . 68 HIS N . 27356 1 508 . 1 . 1 69 69 LEU H H 1 8.485 0.022 . 1 . . . . . 69 LEU H . 27356 1 509 . 1 . 1 69 69 LEU HA H 1 5.135 0.009 . 1 . . . . . 69 LEU HA . 27356 1 510 . 1 . 1 69 69 LEU HB2 H 1 1.462 0.075 . 1 . . . . . 69 LEU HB2 . 27356 1 511 . 1 . 1 69 69 LEU HB3 H 1 1.051 0.050 . 1 . . . . . 69 LEU HB3 . 27356 1 512 . 1 . 1 69 69 LEU HD11 H 1 0.686 0.050 . 2 . . . . . 69 LEU QD1 . 27356 1 513 . 1 . 1 69 69 LEU HD12 H 1 0.686 0.050 . 2 . . . . . 69 LEU QD1 . 27356 1 514 . 1 . 1 69 69 LEU HD13 H 1 0.686 0.050 . 2 . . . . . 69 LEU QD1 . 27356 1 515 . 1 . 1 69 69 LEU C C 13 174.242 0.000 . 1 . . . . . 69 LEU C . 27356 1 516 . 1 . 1 69 69 LEU CD1 C 13 26.271 0.200 . 1 . . . . . 69 LEU CD1 . 27356 1 517 . 1 . 1 69 69 LEU N N 15 127.289 0.272 . 1 . . . . . 69 LEU N . 27356 1 518 . 1 . 1 70 70 ALA H H 1 9.143 0.020 . 1 . . . . . 70 ALA H . 27356 1 519 . 1 . 1 70 70 ALA HA H 1 4.738 0.013 . 1 . . . . . 70 ALA HA . 27356 1 520 . 1 . 1 70 70 ALA HB1 H 1 1.394 0.027 . 1 . . . . . 70 ALA QB . 27356 1 521 . 1 . 1 70 70 ALA HB2 H 1 1.394 0.027 . 1 . . . . . 70 ALA QB . 27356 1 522 . 1 . 1 70 70 ALA HB3 H 1 1.394 0.027 . 1 . . . . . 70 ALA QB . 27356 1 523 . 1 . 1 70 70 ALA C C 13 174.874 0.000 . 1 . . . . . 70 ALA C . 27356 1 524 . 1 . 1 70 70 ALA CB C 13 22.064 0.239 . 1 . . . . . 70 ALA CB . 27356 1 525 . 1 . 1 70 70 ALA N N 15 133.083 0.097 . 1 . . . . . 70 ALA N . 27356 1 526 . 1 . 1 71 71 LEU H H 1 8.381 0.026 . 1 . . . . . 71 LEU H . 27356 1 527 . 1 . 1 71 71 LEU HA H 1 5.080 0.024 . 1 . . . . . 71 LEU HA . 27356 1 528 . 1 . 1 71 71 LEU HB2 H 1 1.463 0.035 . 1 . . . . . 71 LEU HB2 . 27356 1 529 . 1 . 1 71 71 LEU HB3 H 1 1.643 0.055 . 1 . . . . . 71 LEU HB3 . 27356 1 530 . 1 . 1 71 71 LEU HD11 H 1 0.919 0.042 . 2 . . . . . 71 LEU QD1 . 27356 1 531 . 1 . 1 71 71 LEU HD12 H 1 0.919 0.042 . 2 . . . . . 71 LEU QD1 . 27356 1 532 . 1 . 1 71 71 LEU HD13 H 1 0.919 0.042 . 2 . . . . . 71 LEU QD1 . 27356 1 533 . 1 . 1 71 71 LEU HD21 H 1 0.811 0.057 . 2 . . . . . 71 LEU QD2 . 27356 1 534 . 1 . 1 71 71 LEU HD22 H 1 0.811 0.057 . 2 . . . . . 71 LEU QD2 . 27356 1 535 . 1 . 1 71 71 LEU HD23 H 1 0.811 0.057 . 2 . . . . . 71 LEU QD2 . 27356 1 536 . 1 . 1 71 71 LEU C C 13 174.916 0.000 . 1 . . . . . 71 LEU C . 27356 1 537 . 1 . 1 71 71 LEU CD1 C 13 24.872 0.254 . 1 . . . . . 71 LEU CD1 . 27356 1 538 . 1 . 1 71 71 LEU CD2 C 13 23.649 0.295 . 1 . . . . . 71 LEU CD2 . 27356 1 539 . 1 . 1 71 71 LEU N N 15 121.499 0.250 . 1 . . . . . 71 LEU N . 27356 1 540 . 1 . 1 72 72 ARG H H 1 8.627 0.020 . 1 . . . . . 72 ARG H . 27356 1 541 . 1 . 1 72 72 ARG HA H 1 4.304 0.000 . 1 . . . . . 72 ARG HA . 27356 1 542 . 1 . 1 72 72 ARG HB2 H 1 1.739 0.000 . 2 . . . . . 72 ARG QB . 27356 1 543 . 1 . 1 72 72 ARG HB3 H 1 1.739 0.000 . 2 . . . . . 72 ARG QB . 27356 1 544 . 1 . 1 72 72 ARG C C 13 175.212 0.000 . 1 . . . . . 72 ARG C . 27356 1 545 . 1 . 1 72 72 ARG N N 15 125.517 0.143 . 1 . . . . . 72 ARG N . 27356 1 546 . 1 . 1 73 73 LEU H H 1 8.391 0.026 . 1 . . . . . 73 LEU H . 27356 1 547 . 1 . 1 73 73 LEU HA H 1 4.315 0.090 . 1 . . . . . 73 LEU HA . 27356 1 548 . 1 . 1 73 73 LEU HB2 H 1 1.603 0.045 . 1 . . . . . 73 LEU HB2 . 27356 1 549 . 1 . 1 73 73 LEU HB3 H 1 1.596 0.046 . 1 . . . . . 73 LEU HB3 . 27356 1 550 . 1 . 1 73 73 LEU HD11 H 1 0.833 0.023 . 2 . . . . . 73 LEU QD1 . 27356 1 551 . 1 . 1 73 73 LEU HD12 H 1 0.833 0.023 . 2 . . . . . 73 LEU QD1 . 27356 1 552 . 1 . 1 73 73 LEU HD13 H 1 0.833 0.023 . 2 . . . . . 73 LEU QD1 . 27356 1 553 . 1 . 1 73 73 LEU HD21 H 1 0.912 0.015 . 2 . . . . . 73 LEU QD2 . 27356 1 554 . 1 . 1 73 73 LEU HD22 H 1 0.912 0.015 . 2 . . . . . 73 LEU QD2 . 27356 1 555 . 1 . 1 73 73 LEU HD23 H 1 0.912 0.015 . 2 . . . . . 73 LEU QD2 . 27356 1 556 . 1 . 1 73 73 LEU C C 13 177.273 0.000 . 1 . . . . . 73 LEU C . 27356 1 557 . 1 . 1 73 73 LEU CD1 C 13 23.543 0.234 . 1 . . . . . 73 LEU CD1 . 27356 1 558 . 1 . 1 73 73 LEU CD2 C 13 23.543 0.234 . 1 . . . . . 73 LEU CD2 . 27356 1 559 . 1 . 1 73 73 LEU N N 15 126.423 0.208 . 1 . . . . . 73 LEU N . 27356 1 560 . 1 . 1 74 74 ARG H H 1 8.410 0.021 . 1 . . . . . 74 ARG H . 27356 1 561 . 1 . 1 74 74 ARG HA H 1 4.345 0.062 . 1 . . . . . 74 ARG HA . 27356 1 562 . 1 . 1 74 74 ARG HB2 H 1 1.847 0.047 . 1 . . . . . 74 ARG HB2 . 27356 1 563 . 1 . 1 74 74 ARG HB3 H 1 1.800 0.000 . 1 . . . . . 74 ARG HB3 . 27356 1 564 . 1 . 1 74 74 ARG C C 13 175.649 0.000 . 1 . . . . . 74 ARG C . 27356 1 565 . 1 . 1 74 74 ARG N N 15 123.739 0.178 . 1 . . . . . 74 ARG N . 27356 1 566 . 1 . 1 75 75 GLY H H 1 8.477 0.047 . 1 . . . . . 75 GLY H . 27356 1 567 . 1 . 1 75 75 GLY HA2 H 1 3.852 0.015 . 2 . . . . . 75 GLY QA . 27356 1 568 . 1 . 1 75 75 GLY HA3 H 1 3.852 0.015 . 2 . . . . . 75 GLY QA . 27356 1 569 . 1 . 1 75 75 GLY C C 13 174.093 0.000 . 1 . . . . . 75 GLY C . 27356 1 570 . 1 . 1 75 75 GLY N N 15 112.636 0.275 . 1 . . . . . 75 GLY N . 27356 1 571 . 1 . 1 76 76 GLY H H 1 8.222 0.019 . 1 . . . . . 76 GLY H . 27356 1 572 . 1 . 1 76 76 GLY N N 15 110.970 0.217 . 1 . . . . . 76 GLY N . 27356 1 stop_ save_