data_27330 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27330 _Entry.Title ; 1H, 13C and 15N resonance assignment of SpyCatcher ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2017-12-05 _Entry.Accession_date 2017-12-05 _Entry.Last_release_date 2017-12-06 _Entry.Original_release_date 2017-12-06 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _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 Jing Liu . . . . 27330 2 Shenlin Wang . . . . 27330 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27330 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 260 27330 '15N chemical shifts' 93 27330 '1H chemical shifts' 93 27330 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 . . 2021-07-22 . original BMRB . 27330 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 27331 'SpyCatcher part of complex' 27330 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27330 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 32469203 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; NMR Spectroscopic Studies Reveal the Critical Role of the Isopeptide Bond in Forming the Otherwise Unstable SpyTag-SpyCatcher Mutant Complexes ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full Biochemistry _Citation.Journal_volume 59 _Citation.Journal_issue 24 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1520-4995 _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 2226 _Citation.Page_last 2236 _Citation.Year 2020 _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 Nan Zhang N. . . . 27330 1 2 Jing Liu J. . . . 27330 1 3 Yajie Liu Y. . . . 27330 1 4 Wen-Hao Wu W. H. . . 27330 1 5 Jing Fang J. . . . 27330 1 6 Xiao-Di Da X. D. . . 27330 1 7 Shenlin Wang S. . . . 27330 1 8 Wen-Bin Zhang W. B. . . 27330 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27330 _Assembly.ID 1 _Assembly.Name SpyCatcher _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 SpyCatcher 1 $SpyCatcher A . yes native no no . . . 27330 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_SpyCatcher _Entity.Sf_category entity _Entity.Sf_framecode SpyCatcher _Entity.Entry_ID 27330 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name SpyCatcher _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 ; AMVDTLSGLSSEQGQSGDMT IEEDSATHIKFSKRDEDGKE LAGATMELRDSSGKTISTWI SDGQVKDFYLYPGKYTFVET AAPDGYEVATAITFTVNEQG QVTVNGKATKGDAH ; _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 114 _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_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 . ALA . 27330 1 2 . MET . 27330 1 3 . VAL . 27330 1 4 . ASP . 27330 1 5 . THR . 27330 1 6 . LEU . 27330 1 7 . SER . 27330 1 8 . GLY . 27330 1 9 . LEU . 27330 1 10 . SER . 27330 1 11 . SER . 27330 1 12 . GLU . 27330 1 13 . GLN . 27330 1 14 . GLY . 27330 1 15 . GLN . 27330 1 16 . SER . 27330 1 17 . GLY . 27330 1 18 . ASP . 27330 1 19 . MET . 27330 1 20 . THR . 27330 1 21 . ILE . 27330 1 22 . GLU . 27330 1 23 . GLU . 27330 1 24 . ASP . 27330 1 25 . SER . 27330 1 26 . ALA . 27330 1 27 . THR . 27330 1 28 . HIS . 27330 1 29 . ILE . 27330 1 30 . LYS . 27330 1 31 . PHE . 27330 1 32 . SER . 27330 1 33 . LYS . 27330 1 34 . ARG . 27330 1 35 . ASP . 27330 1 36 . GLU . 27330 1 37 . ASP . 27330 1 38 . GLY . 27330 1 39 . LYS . 27330 1 40 . GLU . 27330 1 41 . LEU . 27330 1 42 . ALA . 27330 1 43 . GLY . 27330 1 44 . ALA . 27330 1 45 . THR . 27330 1 46 . MET . 27330 1 47 . GLU . 27330 1 48 . LEU . 27330 1 49 . ARG . 27330 1 50 . ASP . 27330 1 51 . SER . 27330 1 52 . SER . 27330 1 53 . GLY . 27330 1 54 . LYS . 27330 1 55 . THR . 27330 1 56 . ILE . 27330 1 57 . SER . 27330 1 58 . THR . 27330 1 59 . TRP . 27330 1 60 . ILE . 27330 1 61 . SER . 27330 1 62 . ASP . 27330 1 63 . GLY . 27330 1 64 . GLN . 27330 1 65 . VAL . 27330 1 66 . LYS . 27330 1 67 . ASP . 27330 1 68 . PHE . 27330 1 69 . TYR . 27330 1 70 . LEU . 27330 1 71 . TYR . 27330 1 72 . PRO . 27330 1 73 . GLY . 27330 1 74 . LYS . 27330 1 75 . TYR . 27330 1 76 . THR . 27330 1 77 . PHE . 27330 1 78 . VAL . 27330 1 79 . GLU . 27330 1 80 . THR . 27330 1 81 . ALA . 27330 1 82 . ALA . 27330 1 83 . PRO . 27330 1 84 . ASP . 27330 1 85 . GLY . 27330 1 86 . TYR . 27330 1 87 . GLU . 27330 1 88 . VAL . 27330 1 89 . ALA . 27330 1 90 . THR . 27330 1 91 . ALA . 27330 1 92 . ILE . 27330 1 93 . THR . 27330 1 94 . PHE . 27330 1 95 . THR . 27330 1 96 . VAL . 27330 1 97 . ASN . 27330 1 98 . GLU . 27330 1 99 . GLN . 27330 1 100 . GLY . 27330 1 101 . GLN . 27330 1 102 . VAL . 27330 1 103 . THR . 27330 1 104 . VAL . 27330 1 105 . ASN . 27330 1 106 . GLY . 27330 1 107 . LYS . 27330 1 108 . ALA . 27330 1 109 . THR . 27330 1 110 . LYS . 27330 1 111 . GLY . 27330 1 112 . ASP . 27330 1 113 . ALA . 27330 1 114 . HIS . 27330 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 . ALA 1 1 27330 1 . MET 2 2 27330 1 . VAL 3 3 27330 1 . ASP 4 4 27330 1 . THR 5 5 27330 1 . LEU 6 6 27330 1 . SER 7 7 27330 1 . GLY 8 8 27330 1 . LEU 9 9 27330 1 . SER 10 10 27330 1 . SER 11 11 27330 1 . GLU 12 12 27330 1 . GLN 13 13 27330 1 . GLY 14 14 27330 1 . GLN 15 15 27330 1 . SER 16 16 27330 1 . GLY 17 17 27330 1 . ASP 18 18 27330 1 . MET 19 19 27330 1 . THR 20 20 27330 1 . ILE 21 21 27330 1 . GLU 22 22 27330 1 . GLU 23 23 27330 1 . ASP 24 24 27330 1 . SER 25 25 27330 1 . ALA 26 26 27330 1 . THR 27 27 27330 1 . HIS 28 28 27330 1 . ILE 29 29 27330 1 . LYS 30 30 27330 1 . PHE 31 31 27330 1 . SER 32 32 27330 1 . LYS 33 33 27330 1 . ARG 34 34 27330 1 . ASP 35 35 27330 1 . GLU 36 36 27330 1 . ASP 37 37 27330 1 . GLY 38 38 27330 1 . LYS 39 39 27330 1 . GLU 40 40 27330 1 . LEU 41 41 27330 1 . ALA 42 42 27330 1 . GLY 43 43 27330 1 . ALA 44 44 27330 1 . THR 45 45 27330 1 . MET 46 46 27330 1 . GLU 47 47 27330 1 . LEU 48 48 27330 1 . ARG 49 49 27330 1 . ASP 50 50 27330 1 . SER 51 51 27330 1 . SER 52 52 27330 1 . GLY 53 53 27330 1 . LYS 54 54 27330 1 . THR 55 55 27330 1 . ILE 56 56 27330 1 . SER 57 57 27330 1 . THR 58 58 27330 1 . TRP 59 59 27330 1 . ILE 60 60 27330 1 . SER 61 61 27330 1 . ASP 62 62 27330 1 . GLY 63 63 27330 1 . GLN 64 64 27330 1 . VAL 65 65 27330 1 . LYS 66 66 27330 1 . ASP 67 67 27330 1 . PHE 68 68 27330 1 . TYR 69 69 27330 1 . LEU 70 70 27330 1 . TYR 71 71 27330 1 . PRO 72 72 27330 1 . GLY 73 73 27330 1 . LYS 74 74 27330 1 . TYR 75 75 27330 1 . THR 76 76 27330 1 . PHE 77 77 27330 1 . VAL 78 78 27330 1 . GLU 79 79 27330 1 . THR 80 80 27330 1 . ALA 81 81 27330 1 . ALA 82 82 27330 1 . PRO 83 83 27330 1 . ASP 84 84 27330 1 . GLY 85 85 27330 1 . TYR 86 86 27330 1 . GLU 87 87 27330 1 . VAL 88 88 27330 1 . ALA 89 89 27330 1 . THR 90 90 27330 1 . ALA 91 91 27330 1 . ILE 92 92 27330 1 . THR 93 93 27330 1 . PHE 94 94 27330 1 . THR 95 95 27330 1 . VAL 96 96 27330 1 . ASN 97 97 27330 1 . GLU 98 98 27330 1 . GLN 99 99 27330 1 . GLY 100 100 27330 1 . GLN 101 101 27330 1 . VAL 102 102 27330 1 . THR 103 103 27330 1 . VAL 104 104 27330 1 . ASN 105 105 27330 1 . GLY 106 106 27330 1 . LYS 107 107 27330 1 . ALA 108 108 27330 1 . THR 109 109 27330 1 . LYS 110 110 27330 1 . GLY 111 111 27330 1 . ASP 112 112 27330 1 . ALA 113 113 27330 1 . HIS 114 114 27330 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 27330 _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 $SpyCatcher . 1314 organism . 'Streptococcus pyogenes' 'Streptococcus pyogenes' . . Bacteria . Streptococcus pyogenes . . . . . . . . . . . . . 27330 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 27330 _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 $SpyCatcher . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pET-28a . . . 27330 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27330 _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 SpyCatcher '[U-100% 13C; U-100% 15N]' . . 1 $SpyCatcher . . 0.3 . . mM . . . . 27330 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 27330 _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 'ionic strength' 16 1 mM 27330 1 pH 7.5 . pH 27330 1 pressure 1 . atm 27330 1 temperature 288 . K 27330 1 stop_ save_ ############################ # Computer software used # ############################ save_CARA _Software.Sf_category software _Software.Sf_framecode CARA _Software.Entry_ID 27330 _Software.ID 1 _Software.Type . _Software.Name CARA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 27330 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 27330 1 stop_ save_ save_TOPSIN _Software.Sf_category software _Software.Sf_framecode TOPSIN _Software.Entry_ID 27330 _Software.ID 2 _Software.Type . _Software.Name TOPSIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 27330 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 27330 2 processing . 27330 2 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 27330 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 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 27330 _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 Avance . 500 . . . 27330 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 27330 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . . 27330 1 2 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . . 27330 1 3 '3D HNCA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . . 27330 1 4 '3D HN(CO)CA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . . 27330 1 5 '3D CBCA(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . . 27330 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 27330 _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 internal indirect 0.251449530 . . . . . 27330 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . 27330 1 N 15 DSS 'methyl protons' . . . . ppm 0 internal indirect 0.101329118 . . . . . 27330 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 27330 _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' . . . 27330 1 2 '3D HNCO' . . . 27330 1 3 '3D HNCA' . . . 27330 1 4 '3D HN(CO)CA' . . . 27330 1 5 '3D CBCA(CO)NH' . . . 27330 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 ALA H H 1 8.297 0.000 . . . . . . . 1 ALA H . 27330 1 2 . 1 . 1 1 1 ALA C C 13 177.640 0.000 . . . . . . . 1 ALA C . 27330 1 3 . 1 . 1 1 1 ALA CA C 13 52.565 0.000 . . . . . . . 1 ALA CA . 27330 1 4 . 1 . 1 1 1 ALA CB C 13 19.231 0.000 . . . . . . . 1 ALA CB . 27330 1 5 . 1 . 1 1 1 ALA N N 15 125.402 0.000 . . . . . . . 1 ALA N . 27330 1 6 . 1 . 1 2 2 MET H H 1 8.292 0.000 . . . . . . . 2 MET H . 27330 1 7 . 1 . 1 2 2 MET C C 13 176.321 0.000 . . . . . . . 2 MET C . 27330 1 8 . 1 . 1 2 2 MET CA C 13 55.607 0.000 . . . . . . . 2 MET CA . 27330 1 9 . 1 . 1 2 2 MET N N 15 119.449 0.000 . . . . . . . 2 MET N . 27330 1 10 . 1 . 1 3 3 VAL H H 1 8.092 0.000 . . . . . . . 3 VAL H . 27330 1 11 . 1 . 1 3 3 VAL C C 13 175.816 0.000 . . . . . . . 3 VAL C . 27330 1 12 . 1 . 1 3 3 VAL CA C 13 62.390 0.000 . . . . . . . 3 VAL CA . 27330 1 13 . 1 . 1 3 3 VAL CB C 13 32.870 0.000 . . . . . . . 3 VAL CB . 27330 1 14 . 1 . 1 3 3 VAL N N 15 121.033 0.000 . . . . . . . 3 VAL N . 27330 1 15 . 1 . 1 4 4 ASP H H 1 8.457 0.000 . . . . . . . 4 ASP H . 27330 1 16 . 1 . 1 4 4 ASP C C 13 176.714 0.000 . . . . . . . 4 ASP C . 27330 1 17 . 1 . 1 4 4 ASP CA C 13 54.269 0.000 . . . . . . . 4 ASP CA . 27330 1 18 . 1 . 1 4 4 ASP CB C 13 41.193 0.000 . . . . . . . 4 ASP CB . 27330 1 19 . 1 . 1 4 4 ASP N N 15 124.081 0.000 . . . . . . . 4 ASP N . 27330 1 20 . 1 . 1 5 5 THR H H 1 8.206 0.000 . . . . . . . 5 THR H . 27330 1 21 . 1 . 1 5 5 THR C C 13 175.058 0.000 . . . . . . . 5 THR C . 27330 1 22 . 1 . 1 5 5 THR CA C 13 62.451 0.000 . . . . . . . 5 THR CA . 27330 1 23 . 1 . 1 5 5 THR CB C 13 69.519 0.000 . . . . . . . 5 THR CB . 27330 1 24 . 1 . 1 5 5 THR N N 15 115.059 0.000 . . . . . . . 5 THR N . 27330 1 25 . 1 . 1 6 6 LEU H H 1 8.331 0.000 . . . . . . . 6 LEU H . 27330 1 26 . 1 . 1 6 6 LEU C C 13 177.892 0.000 . . . . . . . 6 LEU C . 27330 1 27 . 1 . 1 6 6 LEU CA C 13 55.607 0.000 . . . . . . . 6 LEU CA . 27330 1 28 . 1 . 1 6 6 LEU CB C 13 42.032 0.000 . . . . . . . 6 LEU CB . 27330 1 29 . 1 . 1 6 6 LEU N N 15 123.527 0.000 . . . . . . . 6 LEU N . 27330 1 30 . 1 . 1 7 7 SER H H 1 8.272 0.000 . . . . . . . 7 SER H . 27330 1 31 . 1 . 1 7 7 SER C C 13 175.114 0.000 . . . . . . . 7 SER C . 27330 1 32 . 1 . 1 7 7 SER CA C 13 58.862 0.000 . . . . . . . 7 SER CA . 27330 1 33 . 1 . 1 7 7 SER CB C 13 63.850 0.000 . . . . . . . 7 SER CB . 27330 1 34 . 1 . 1 7 7 SER N N 15 115.874 0.000 . . . . . . . 7 SER N . 27330 1 35 . 1 . 1 8 8 GLY H H 1 8.378 0.000 . . . . . . . 8 GLY H . 27330 1 36 . 1 . 1 8 8 GLY C C 13 173.879 0.000 . . . . . . . 8 GLY C . 27330 1 37 . 1 . 1 8 8 GLY CA C 13 45.386 0.000 . . . . . . . 8 GLY CA . 27330 1 38 . 1 . 1 8 8 GLY N N 15 110.570 0.000 . . . . . . . 8 GLY N . 27330 1 39 . 1 . 1 9 9 LEU H H 1 8.077 0.000 . . . . . . . 9 LEU H . 27330 1 40 . 1 . 1 9 9 LEU C C 13 177.612 0.000 . . . . . . . 9 LEU C . 27330 1 41 . 1 . 1 9 9 LEU CA C 13 55.181 0.000 . . . . . . . 9 LEU CA . 27330 1 42 . 1 . 1 9 9 LEU CB C 13 42.522 0.000 . . . . . . . 9 LEU CB . 27330 1 43 . 1 . 1 9 9 LEU N N 15 121.439 0.000 . . . . . . . 9 LEU N . 27330 1 44 . 1 . 1 10 10 SER H H 1 8.469 0.000 . . . . . . . 10 SER H . 27330 1 45 . 1 . 1 10 10 SER C C 13 174.721 0.000 . . . . . . . 10 SER C . 27330 1 46 . 1 . 1 10 10 SER CA C 13 58.588 0.000 . . . . . . . 10 SER CA . 27330 1 47 . 1 . 1 10 10 SER CB C 13 63.854 0.000 . . . . . . . 10 SER CB . 27330 1 48 . 1 . 1 10 10 SER N N 15 116.878 0.000 . . . . . . . 10 SER N . 27330 1 49 . 1 . 1 11 11 SER H H 1 8.427 0.000 . . . . . . . 11 SER H . 27330 1 50 . 1 . 1 11 11 SER C C 13 174.693 0.000 . . . . . . . 11 SER C . 27330 1 51 . 1 . 1 11 11 SER CA C 13 58.679 0.000 . . . . . . . 11 SER CA . 27330 1 52 . 1 . 1 11 11 SER CB C 13 63.911 0.000 . . . . . . . 11 SER CB . 27330 1 53 . 1 . 1 11 11 SER N N 15 117.661 0.000 . . . . . . . 11 SER N . 27330 1 54 . 1 . 1 12 12 GLU H H 1 8.444 0.000 . . . . . . . 12 GLU H . 27330 1 55 . 1 . 1 12 12 GLU C C 13 176.405 0.000 . . . . . . . 12 GLU C . 27330 1 56 . 1 . 1 12 12 GLU CA C 13 56.702 0.000 . . . . . . . 12 GLU CA . 27330 1 57 . 1 . 1 12 12 GLU CB C 13 30.212 0.000 . . . . . . . 12 GLU CB . 27330 1 58 . 1 . 1 12 12 GLU N N 15 122.532 0.000 . . . . . . . 12 GLU N . 27330 1 59 . 1 . 1 13 13 GLN H H 1 8.400 0.000 . . . . . . . 13 GLN H . 27330 1 60 . 1 . 1 13 13 GLN C C 13 176.714 0.000 . . . . . . . 13 GLN C . 27330 1 61 . 1 . 1 13 13 GLN CA C 13 55.668 0.000 . . . . . . . 13 GLN CA . 27330 1 62 . 1 . 1 13 13 GLN CB C 13 29.443 0.000 . . . . . . . 13 GLN CB . 27330 1 63 . 1 . 1 13 13 GLN N N 15 121.046 0.000 . . . . . . . 13 GLN N . 27330 1 64 . 1 . 1 14 14 GLY H H 1 8.508 0.000 . . . . . . . 14 GLY H . 27330 1 65 . 1 . 1 14 14 GLY C C 13 174.160 0.000 . . . . . . . 14 GLY C . 27330 1 66 . 1 . 1 14 14 GLY CA C 13 45.417 0.000 . . . . . . . 14 GLY CA . 27330 1 67 . 1 . 1 14 14 GLY N N 15 110.180 0.000 . . . . . . . 14 GLY N . 27330 1 68 . 1 . 1 15 15 GLN H H 1 8.352 0.000 . . . . . . . 15 GLN H . 27330 1 69 . 1 . 1 15 15 GLN C C 13 176.180 0.000 . . . . . . . 15 GLN C . 27330 1 70 . 1 . 1 15 15 GLN CA C 13 55.698 0.000 . . . . . . . 15 GLN CA . 27330 1 71 . 1 . 1 15 15 GLN CB C 13 29.582 0.000 . . . . . . . 15 GLN CB . 27330 1 72 . 1 . 1 15 15 GLN N N 15 119.857 0.000 . . . . . . . 15 GLN N . 27330 1 73 . 1 . 1 16 16 SER H H 1 8.523 0.000 . . . . . . . 16 SER H . 27330 1 74 . 1 . 1 16 16 SER C C 13 175.142 0.000 . . . . . . . 16 SER C . 27330 1 75 . 1 . 1 16 16 SER CA C 13 58.618 0.000 . . . . . . . 16 SER CA . 27330 1 76 . 1 . 1 16 16 SER CB C 13 63.854 0.000 . . . . . . . 16 SER CB . 27330 1 77 . 1 . 1 16 16 SER N N 15 117.297 0.000 . . . . . . . 16 SER N . 27330 1 78 . 1 . 1 17 17 GLY H H 1 8.489 0.000 . . . . . . . 17 GLY H . 27330 1 79 . 1 . 1 17 17 GLY C C 13 173.795 0.000 . . . . . . . 17 GLY C . 27330 1 80 . 1 . 1 17 17 GLY CA C 13 45.386 0.000 . . . . . . . 17 GLY CA . 27330 1 81 . 1 . 1 17 17 GLY N N 15 110.998 0.000 . . . . . . . 17 GLY N . 27330 1 82 . 1 . 1 18 18 ASP H H 1 8.271 0.000 . . . . . . . 18 ASP H . 27330 1 83 . 1 . 1 18 18 ASP C C 13 176.433 0.000 . . . . . . . 18 ASP C . 27330 1 84 . 1 . 1 18 18 ASP CA C 13 54.342 0.000 . . . . . . . 18 ASP CA . 27330 1 85 . 1 . 1 18 18 ASP CB C 13 41.053 0.000 . . . . . . . 18 ASP CB . 27330 1 86 . 1 . 1 18 18 ASP N N 15 120.428 0.000 . . . . . . . 18 ASP N . 27330 1 87 . 1 . 1 19 19 MET H H 1 8.402 0.000 . . . . . . . 19 MET H . 27330 1 88 . 1 . 1 19 19 MET C C 13 176.377 0.000 . . . . . . . 19 MET C . 27330 1 89 . 1 . 1 19 19 MET CA C 13 55.668 0.000 . . . . . . . 19 MET CA . 27330 1 90 . 1 . 1 19 19 MET CB C 13 32.590 0.000 . . . . . . . 19 MET CB . 27330 1 91 . 1 . 1 19 19 MET N N 15 120.884 0.000 . . . . . . . 19 MET N . 27330 1 92 . 1 . 1 20 20 THR H H 1 8.351 0.000 . . . . . . . 20 THR H . 27330 1 93 . 1 . 1 20 20 THR C C 13 174.413 0.000 . . . . . . . 20 THR C . 27330 1 94 . 1 . 1 20 20 THR CA C 13 62.360 0.000 . . . . . . . 20 THR CA . 27330 1 95 . 1 . 1 20 20 THR CB C 13 69.799 0.000 . . . . . . . 20 THR CB . 27330 1 96 . 1 . 1 20 20 THR N N 15 116.220 0.000 . . . . . . . 20 THR N . 27330 1 97 . 1 . 1 21 21 ILE H H 1 8.182 0.000 . . . . . . . 21 ILE H . 27330 1 98 . 1 . 1 21 21 ILE C C 13 176.068 0.000 . . . . . . . 21 ILE C . 27330 1 99 . 1 . 1 21 21 ILE CA C 13 60.930 0.000 . . . . . . . 21 ILE CA . 27330 1 100 . 1 . 1 21 21 ILE CB C 13 38.745 0.000 . . . . . . . 21 ILE CB . 27330 1 101 . 1 . 1 21 21 ILE N N 15 123.592 0.000 . . . . . . . 21 ILE N . 27330 1 102 . 1 . 1 22 22 GLU H H 1 8.515 0.000 . . . . . . . 22 GLU H . 27330 1 103 . 1 . 1 22 22 GLU C C 13 176.489 0.000 . . . . . . . 22 GLU C . 27330 1 104 . 1 . 1 22 22 GLU CA C 13 56.520 0.000 . . . . . . . 22 GLU CA . 27330 1 105 . 1 . 1 22 22 GLU CB C 13 30.212 0.000 . . . . . . . 22 GLU CB . 27330 1 106 . 1 . 1 22 22 GLU N N 15 125.582 0.000 . . . . . . . 22 GLU N . 27330 1 107 . 1 . 1 23 23 GLU H H 1 8.423 0.000 . . . . . . . 23 GLU H . 27330 1 108 . 1 . 1 23 23 GLU C C 13 176.349 0.000 . . . . . . . 23 GLU C . 27330 1 109 . 1 . 1 23 23 GLU CA C 13 56.763 0.000 . . . . . . . 23 GLU CA . 27330 1 110 . 1 . 1 23 23 GLU CB C 13 30.492 0.000 . . . . . . . 23 GLU CB . 27330 1 111 . 1 . 1 23 23 GLU N N 15 122.468 0.000 . . . . . . . 23 GLU N . 27330 1 112 . 1 . 1 24 24 ASP H H 1 8.504 0.000 . . . . . . . 24 ASP H . 27330 1 113 . 1 . 1 24 24 ASP C C 13 176.18 0.000 . . . . . . . 24 ASP C . 27330 1 114 . 1 . 1 24 24 ASP CA C 13 54.603 0.000 . . . . . . . 24 ASP CA . 27330 1 115 . 1 . 1 24 24 ASP CB C 13 41.333 0.000 . . . . . . . 24 ASP CB . 27330 1 116 . 1 . 1 24 24 ASP N N 15 121.635 0.000 . . . . . . . 24 ASP N . 27330 1 117 . 1 . 1 25 25 SER H H 1 8.411 0.000 . . . . . . . 25 SER H . 27330 1 118 . 1 . 1 25 25 SER C C 13 173.795 0.000 . . . . . . . 25 SER C . 27330 1 119 . 1 . 1 25 25 SER CA C 13 58.375 0.000 . . . . . . . 25 SER CA . 27330 1 120 . 1 . 1 25 25 SER CB C 13 64.307 0.000 . . . . . . . 25 SER CB . 27330 1 121 . 1 . 1 25 25 SER N N 15 115.673 0.000 . . . . . . . 25 SER N . 27330 1 122 . 1 . 1 26 26 ALA H H 1 8.181 0.000 . . . . . . . 26 ALA H . 27330 1 123 . 1 . 1 26 26 ALA C C 13 176.742 0.000 . . . . . . . 26 ALA C . 27330 1 124 . 1 . 1 26 26 ALA CA C 13 51.744 0.000 . . . . . . . 26 ALA CA . 27330 1 125 . 1 . 1 26 26 ALA CB C 13 18.951 0.000 . . . . . . . 26 ALA CB . 27330 1 126 . 1 . 1 26 26 ALA N N 15 125.576 0.000 . . . . . . . 26 ALA N . 27330 1 127 . 1 . 1 27 27 THR H H 1 8.858 0.000 . . . . . . . 27 THR H . 27330 1 128 . 1 . 1 27 27 THR C C 13 172.953 0.000 . . . . . . . 27 THR C . 27330 1 129 . 1 . 1 27 27 THR CA C 13 63.273 0.000 . . . . . . . 27 THR CA . 27330 1 130 . 1 . 1 27 27 THR CB C 13 70.149 0.000 . . . . . . . 27 THR CB . 27330 1 131 . 1 . 1 27 27 THR N N 15 120.265 0.000 . . . . . . . 27 THR N . 27330 1 132 . 1 . 1 28 28 HIS H H 1 8.916 0.000 . . . . . . . 28 HIS H . 27330 1 133 . 1 . 1 28 28 HIS CA C 13 53.447 0.000 . . . . . . . 28 HIS CA . 27330 1 134 . 1 . 1 28 28 HIS N N 15 127.530 0.000 . . . . . . . 28 HIS N . 27330 1 135 . 1 . 1 34 34 ARG C C 13 171.382 0.000 . . . . . . . 34 ARG C . 27330 1 136 . 1 . 1 35 35 ASP C C 13 178.285 0.000 . . . . . . . 35 ASP C . 27330 1 137 . 1 . 1 35 35 ASP CB C 13 41.682 0.000 . . . . . . . 35 ASP CB . 27330 1 138 . 1 . 1 36 36 GLU H H 1 9.123 0.000 . . . . . . . 36 GLU H . 27330 1 139 . 1 . 1 36 36 GLU C C 13 176.966 0.000 . . . . . . . 36 GLU C . 27330 1 140 . 1 . 1 36 36 GLU CA C 13 58.923 0.000 . . . . . . . 36 GLU CA . 27330 1 141 . 1 . 1 36 36 GLU CB C 13 29.163 0.000 . . . . . . . 36 GLU CB . 27330 1 142 . 1 . 1 36 36 GLU N N 15 118.117 0.000 . . . . . . . 36 GLU N . 27330 1 143 . 1 . 1 37 37 ASP H H 1 8.132 0.000 . . . . . . . 37 ASP H . 27330 1 144 . 1 . 1 37 37 ASP C C 13 176.517 0.000 . . . . . . . 37 ASP C . 27330 1 145 . 1 . 1 37 37 ASP CA C 13 54.208 0.000 . . . . . . . 37 ASP CA . 27330 1 146 . 1 . 1 37 37 ASP CB C 13 41.822 0.000 . . . . . . . 37 ASP CB . 27330 1 147 . 1 . 1 37 37 ASP N N 15 118.507 0.000 . . . . . . . 37 ASP N . 27330 1 148 . 1 . 1 38 38 GLY H H 1 8.146 0.000 . . . . . . . 38 GLY H . 27330 1 149 . 1 . 1 38 38 GLY C C 13 173.879 0.000 . . . . . . . 38 GLY C . 27330 1 150 . 1 . 1 38 38 GLY CA C 13 45.386 0.000 . . . . . . . 38 GLY CA . 27330 1 151 . 1 . 1 38 38 GLY N N 15 108.509 0.000 . . . . . . . 38 GLY N . 27330 1 152 . 1 . 1 39 39 LYS H H 1 8.429 0.000 . . . . . . . 39 LYS H . 27330 1 153 . 1 . 1 39 39 LYS CA C 13 55.577 0.000 . . . . . . . 39 LYS CA . 27330 1 154 . 1 . 1 39 39 LYS N N 15 123.793 0.000 . . . . . . . 39 LYS N . 27330 1 155 . 1 . 1 42 42 ALA C C 13 176.742 0.000 . . . . . . . 42 ALA C . 27330 1 156 . 1 . 1 42 42 ALA CB C 13 20.140 0.000 . . . . . . . 42 ALA CB . 27330 1 157 . 1 . 1 43 43 GLY H H 1 8.460 0.000 . . . . . . . 43 GLY H . 27330 1 158 . 1 . 1 43 43 GLY C C 13 174.525 0.000 . . . . . . . 43 GLY C . 27330 1 159 . 1 . 1 43 43 GLY CA C 13 45.478 0.000 . . . . . . . 43 GLY CA . 27330 1 160 . 1 . 1 43 43 GLY N N 15 106.361 0.000 . . . . . . . 43 GLY N . 27330 1 161 . 1 . 1 44 44 ALA H H 1 8.431 0.000 . . . . . . . 44 ALA H . 27330 1 162 . 1 . 1 44 44 ALA C C 13 176.938 0.000 . . . . . . . 44 ALA C . 27330 1 163 . 1 . 1 44 44 ALA CA C 13 50.862 0.000 . . . . . . . 44 ALA CA . 27330 1 164 . 1 . 1 44 44 ALA CB C 13 20.560 0.000 . . . . . . . 44 ALA CB . 27330 1 165 . 1 . 1 44 44 ALA N N 15 125.451 0.000 . . . . . . . 44 ALA N . 27330 1 166 . 1 . 1 45 45 THR H H 1 9.249 0.000 . . . . . . . 45 THR H . 27330 1 167 . 1 . 1 45 45 THR C C 13 172.476 0.000 . . . . . . . 45 THR C . 27330 1 168 . 1 . 1 45 45 THR CA C 13 64.094 0.000 . . . . . . . 45 THR CA . 27330 1 169 . 1 . 1 45 45 THR CB C 13 67.981 0.000 . . . . . . . 45 THR CB . 27330 1 170 . 1 . 1 45 45 THR N N 15 121.788 0.000 . . . . . . . 45 THR N . 27330 1 171 . 1 . 1 46 46 MET H H 1 8.630 0.000 . . . . . . . 46 MET H . 27330 1 172 . 1 . 1 46 46 MET C C 13 175.844 0.000 . . . . . . . 46 MET C . 27330 1 173 . 1 . 1 46 46 MET CA C 13 51.196 0.000 . . . . . . . 46 MET CA . 27330 1 174 . 1 . 1 46 46 MET CB C 13 32.310 0.000 . . . . . . . 46 MET CB . 27330 1 175 . 1 . 1 46 46 MET N N 15 125.011 0.000 . . . . . . . 46 MET N . 27330 1 176 . 1 . 1 47 47 GLU H H 1 9.095 0.000 . . . . . . . 47 GLU H . 27330 1 177 . 1 . 1 47 47 GLU C C 13 175.002 0.000 . . . . . . . 47 GLU C . 27330 1 178 . 1 . 1 47 47 GLU CA C 13 54.938 0.000 . . . . . . . 47 GLU CA . 27330 1 179 . 1 . 1 47 47 GLU N N 15 116.789 0.000 . . . . . . . 47 GLU N . 27330 1 180 . 1 . 1 48 48 LEU H H 1 8.688 0.000 . . . . . . . 48 LEU H . 27330 1 181 . 1 . 1 48 48 LEU C C 13 175.507 0.000 . . . . . . . 48 LEU C . 27330 1 182 . 1 . 1 48 48 LEU CA C 13 53.356 0.000 . . . . . . . 48 LEU CA . 27330 1 183 . 1 . 1 48 48 LEU CB C 13 43.991 0.000 . . . . . . . 48 LEU CB . 27330 1 184 . 1 . 1 48 48 LEU N N 15 122.965 0.000 . . . . . . . 48 LEU N . 27330 1 185 . 1 . 1 49 49 ARG H H 1 9.486 0.000 . . . . . . . 49 ARG H . 27330 1 186 . 1 . 1 49 49 ARG C C 13 175.844 0.000 . . . . . . . 49 ARG C . 27330 1 187 . 1 . 1 49 49 ARG CA C 13 53.964 0.000 . . . . . . . 49 ARG CA . 27330 1 188 . 1 . 1 49 49 ARG CB C 13 33.849 0.000 . . . . . . . 49 ARG CB . 27330 1 189 . 1 . 1 49 49 ARG N N 15 126.279 0.000 . . . . . . . 49 ARG N . 27330 1 190 . 1 . 1 50 50 ASP H H 1 8.527 0.000 . . . . . . . 50 ASP H . 27330 1 191 . 1 . 1 50 50 ASP C C 13 179.127 0.000 . . . . . . . 50 ASP C . 27330 1 192 . 1 . 1 50 50 ASP CA C 13 52.170 0.000 . . . . . . . 50 ASP CA . 27330 1 193 . 1 . 1 50 50 ASP CB C 13 41.543 0.000 . . . . . . . 50 ASP CB . 27330 1 194 . 1 . 1 50 50 ASP N N 15 119.068 0.000 . . . . . . . 50 ASP N . 27330 1 195 . 1 . 1 51 51 SER H H 1 8.153 0.000 . . . . . . . 51 SER H . 27330 1 196 . 1 . 1 51 51 SER C C 13 175.788 0.000 . . . . . . . 51 SER C . 27330 1 197 . 1 . 1 51 51 SER CA C 13 60.900 0.000 . . . . . . . 51 SER CA . 27330 1 198 . 1 . 1 51 51 SER CB C 13 62.695 0.000 . . . . . . . 51 SER CB . 27330 1 199 . 1 . 1 51 51 SER N N 15 114.155 0.000 . . . . . . . 51 SER N . 27330 1 200 . 1 . 1 52 52 SER H H 1 8.418 0.000 . . . . . . . 52 SER H . 27330 1 201 . 1 . 1 52 52 SER C C 13 174.637 0.000 . . . . . . . 52 SER C . 27330 1 202 . 1 . 1 52 52 SER CA C 13 58.710 0.000 . . . . . . . 52 SER CA . 27330 1 203 . 1 . 1 52 52 SER CB C 13 64.274 0.000 . . . . . . . 52 SER CB . 27330 1 204 . 1 . 1 52 52 SER N N 15 119.041 0.000 . . . . . . . 52 SER N . 27330 1 205 . 1 . 1 53 53 GLY H H 1 8.203 0.000 . . . . . . . 53 GLY H . 27330 1 206 . 1 . 1 53 53 GLY C C 13 173.430 0.000 . . . . . . . 53 GLY C . 27330 1 207 . 1 . 1 53 53 GLY CA C 13 45.082 0.000 . . . . . . . 53 GLY CA . 27330 1 208 . 1 . 1 53 53 GLY N N 15 110.505 0.000 . . . . . . . 53 GLY N . 27330 1 209 . 1 . 1 54 54 LYS H H 1 7.993 0.000 . . . . . . . 54 LYS H . 27330 1 210 . 1 . 1 54 54 LYS C C 13 176.545 0.000 . . . . . . . 54 LYS C . 27330 1 211 . 1 . 1 54 54 LYS CA C 13 55.942 0.000 . . . . . . . 54 LYS CA . 27330 1 212 . 1 . 1 54 54 LYS CB C 13 32.730 0.000 . . . . . . . 54 LYS CB . 27330 1 213 . 1 . 1 54 54 LYS N N 15 123.168 0.000 . . . . . . . 54 LYS N . 27330 1 214 . 1 . 1 55 55 THR H H 1 8.853 0.000 . . . . . . . 55 THR H . 27330 1 215 . 1 . 1 55 55 THR C C 13 174.890 0.000 . . . . . . . 55 THR C . 27330 1 216 . 1 . 1 55 55 THR CA C 13 64.976 0.000 . . . . . . . 55 THR CA . 27330 1 217 . 1 . 1 55 55 THR CB C 13 68.750 0.000 . . . . . . . 55 THR CB . 27330 1 218 . 1 . 1 55 55 THR N N 15 122.091 0.000 . . . . . . . 55 THR N . 27330 1 219 . 1 . 1 56 56 ILE H H 1 9.661 0.000 . . . . . . . 56 ILE H . 27330 1 220 . 1 . 1 56 56 ILE CA C 13 62.603 0.000 . . . . . . . 56 ILE CA . 27330 1 221 . 1 . 1 56 56 ILE N N 15 127.490 0.000 . . . . . . . 56 ILE N . 27330 1 222 . 1 . 1 57 57 SER C C 13 172.785 0.000 . . . . . . . 57 SER C . 27330 1 223 . 1 . 1 57 57 SER CB C 13 66.022 0.000 . . . . . . . 57 SER CB . 27330 1 224 . 1 . 1 58 58 THR H H 1 8.565 0.000 . . . . . . . 58 THR H . 27330 1 225 . 1 . 1 58 58 THR C C 13 172.588 0.000 . . . . . . . 58 THR C . 27330 1 226 . 1 . 1 58 58 THR CA C 13 60.657 0.000 . . . . . . . 58 THR CA . 27330 1 227 . 1 . 1 58 58 THR CB C 13 70.499 0.000 . . . . . . . 58 THR CB . 27330 1 228 . 1 . 1 58 58 THR N N 15 119.710 0.000 . . . . . . . 58 THR N . 27330 1 229 . 1 . 1 59 59 TRP H H 1 8.935 0.000 . . . . . . . 59 TRP H . 27330 1 230 . 1 . 1 59 59 TRP C C 13 175.759 0.000 . . . . . . . 59 TRP C . 27330 1 231 . 1 . 1 59 59 TRP CA C 13 57.341 0.000 . . . . . . . 59 TRP CA . 27330 1 232 . 1 . 1 59 59 TRP CB C 13 31.681 0.000 . . . . . . . 59 TRP CB . 27330 1 233 . 1 . 1 59 59 TRP N N 15 127.763 0.000 . . . . . . . 59 TRP N . 27330 1 234 . 1 . 1 60 60 ILE H H 1 8.397 0.000 . . . . . . . 60 ILE H . 27330 1 235 . 1 . 1 60 60 ILE C C 13 178.117 0.000 . . . . . . . 60 ILE C . 27330 1 236 . 1 . 1 60 60 ILE CA C 13 58.588 0.000 . . . . . . . 60 ILE CA . 27330 1 237 . 1 . 1 60 60 ILE CB C 13 38.255 0.000 . . . . . . . 60 ILE CB . 27330 1 238 . 1 . 1 60 60 ILE N N 15 119.416 0.000 . . . . . . . 60 ILE N . 27330 1 239 . 1 . 1 61 61 SER H H 1 9.891 0.000 . . . . . . . 61 SER H . 27330 1 240 . 1 . 1 61 61 SER C C 13 176.573 0.000 . . . . . . . 61 SER C . 27330 1 241 . 1 . 1 61 61 SER CA C 13 60.322 0.000 . . . . . . . 61 SER CA . 27330 1 242 . 1 . 1 61 61 SER N N 15 126.513 0.000 . . . . . . . 61 SER N . 27330 1 243 . 1 . 1 62 62 ASP H H 1 9.053 0.000 . . . . . . . 62 ASP H . 27330 1 244 . 1 . 1 62 62 ASP C C 13 177.050 0.000 . . . . . . . 62 ASP C . 27330 1 245 . 1 . 1 62 62 ASP CA C 13 53.113 0.000 . . . . . . . 62 ASP CA . 27330 1 246 . 1 . 1 62 62 ASP CB C 13 41.752 0.000 . . . . . . . 62 ASP CB . 27330 1 247 . 1 . 1 62 62 ASP N N 15 123.975 0.000 . . . . . . . 62 ASP N . 27330 1 248 . 1 . 1 63 63 GLY H H 1 8.672 0.000 . . . . . . . 63 GLY H . 27330 1 249 . 1 . 1 63 63 GLY C C 13 172.925 0.000 . . . . . . . 63 GLY C . 27330 1 250 . 1 . 1 63 63 GLY CA C 13 45.386 0.000 . . . . . . . 63 GLY CA . 27330 1 251 . 1 . 1 63 63 GLY N N 15 109.124 0.000 . . . . . . . 63 GLY N . 27330 1 252 . 1 . 1 64 64 GLN H H 1 8.062 0.000 . . . . . . . 64 GLN H . 27330 1 253 . 1 . 1 64 64 GLN C C 13 176.152 0.000 . . . . . . . 64 GLN C . 27330 1 254 . 1 . 1 64 64 GLN CA C 13 53.508 0.000 . . . . . . . 64 GLN CA . 27330 1 255 . 1 . 1 64 64 GLN CB C 13 34.478 0.000 . . . . . . . 64 GLN CB . 27330 1 256 . 1 . 1 64 64 GLN N N 15 117.492 0.000 . . . . . . . 64 GLN N . 27330 1 257 . 1 . 1 65 65 VAL H H 1 8.536 0.000 . . . . . . . 65 VAL H . 27330 1 258 . 1 . 1 65 65 VAL C C 13 175.254 0.000 . . . . . . . 65 VAL C . 27330 1 259 . 1 . 1 65 65 VAL CA C 13 63.546 0.000 . . . . . . . 65 VAL CA . 27330 1 260 . 1 . 1 65 65 VAL CB C 13 32.310 0.000 . . . . . . . 65 VAL CB . 27330 1 261 . 1 . 1 65 65 VAL N N 15 123.361 0.000 . . . . . . . 65 VAL N . 27330 1 262 . 1 . 1 66 66 LYS H H 1 8.558 0.000 . . . . . . . 66 LYS H . 27330 1 263 . 1 . 1 66 66 LYS C C 13 174.020 0.000 . . . . . . . 66 LYS C . 27330 1 264 . 1 . 1 66 66 LYS CA C 13 53.873 0.000 . . . . . . . 66 LYS CA . 27330 1 265 . 1 . 1 66 66 LYS CB C 13 35.038 0.000 . . . . . . . 66 LYS CB . 27330 1 266 . 1 . 1 66 66 LYS N N 15 128.115 0.000 . . . . . . . 66 LYS N . 27330 1 267 . 1 . 1 67 67 ASP H H 1 7.832 0.000 . . . . . . . 67 ASP H . 27330 1 268 . 1 . 1 67 67 ASP C C 13 174.525 0.000 . . . . . . . 67 ASP C . 27330 1 269 . 1 . 1 67 67 ASP CA C 13 53.573 0.000 . . . . . . . 67 ASP CA . 27330 1 270 . 1 . 1 67 67 ASP CB C 13 44.480 0.000 . . . . . . . 67 ASP CB . 27330 1 271 . 1 . 1 67 67 ASP N N 15 122.296 0.000 . . . . . . . 67 ASP N . 27330 1 272 . 1 . 1 68 68 PHE H H 1 8.956 0.000 . . . . . . . 68 PHE H . 27330 1 273 . 1 . 1 68 68 PHE C C 13 173.318 0.000 . . . . . . . 68 PHE C . 27330 1 274 . 1 . 1 68 68 PHE CA C 13 56.915 0.000 . . . . . . . 68 PHE CA . 27330 1 275 . 1 . 1 68 68 PHE CB C 13 43.151 0.000 . . . . . . . 68 PHE CB . 27330 1 276 . 1 . 1 68 68 PHE N N 15 118.585 0.000 . . . . . . . 68 PHE N . 27330 1 277 . 1 . 1 69 69 TYR H H 1 8.830 0.000 . . . . . . . 69 TYR H . 27330 1 278 . 1 . 1 69 69 TYR C C 13 174.918 0.000 . . . . . . . 69 TYR C . 27330 1 279 . 1 . 1 69 69 TYR CA C 13 57.006 0.000 . . . . . . . 69 TYR CA . 27330 1 280 . 1 . 1 69 69 TYR CB C 13 38.605 0.000 . . . . . . . 69 TYR CB . 27330 1 281 . 1 . 1 69 69 TYR N N 15 122.046 0.000 . . . . . . . 69 TYR N . 27330 1 282 . 1 . 1 70 70 LEU H H 1 8.582 0.000 . . . . . . . 70 LEU H . 27330 1 283 . 1 . 1 70 70 LEU CA C 13 52.930 0.000 . . . . . . . 70 LEU CA . 27330 1 284 . 1 . 1 70 70 LEU N N 15 122.522 0.000 . . . . . . . 70 LEU N . 27330 1 285 . 1 . 1 72 72 PRO C C 13 175.872 0.000 . . . . . . . 72 PRO C . 27330 1 286 . 1 . 1 72 72 PRO CB C 13 31.960 0.000 . . . . . . . 72 PRO CB . 27330 1 287 . 1 . 1 73 73 GLY H H 1 8.850 0.000 . . . . . . . 73 GLY H . 27330 1 288 . 1 . 1 73 73 GLY C C 13 169.726 0.000 . . . . . . . 73 GLY C . 27330 1 289 . 1 . 1 73 73 GLY CA C 13 44.900 0.000 . . . . . . . 73 GLY CA . 27330 1 290 . 1 . 1 73 73 GLY N N 15 110.684 0.000 . . . . . . . 73 GLY N . 27330 1 291 . 1 . 1 74 74 LYS H H 1 7.539 0.000 . . . . . . . 74 LYS H . 27330 1 292 . 1 . 1 74 74 LYS CA C 13 55.181 0.000 . . . . . . . 74 LYS CA . 27330 1 293 . 1 . 1 74 74 LYS N N 15 120.772 0.000 . . . . . . . 74 LYS N . 27330 1 294 . 1 . 1 75 75 TYR C C 13 174.581 0.000 . . . . . . . 75 TYR C . 27330 1 295 . 1 . 1 75 75 TYR CB C 13 43.571 0.000 . . . . . . . 75 TYR CB . 27330 1 296 . 1 . 1 76 76 THR H H 1 8.439 0.000 . . . . . . . 76 THR H . 27330 1 297 . 1 . 1 76 76 THR C C 13 174.441 0.000 . . . . . . . 76 THR C . 27330 1 298 . 1 . 1 76 76 THR CA C 13 60.383 0.000 . . . . . . . 76 THR CA . 27330 1 299 . 1 . 1 76 76 THR CB C 13 70.708 0.000 . . . . . . . 76 THR CB . 27330 1 300 . 1 . 1 76 76 THR N N 15 111.523 0.000 . . . . . . . 76 THR N . 27330 1 301 . 1 . 1 77 77 PHE H H 1 9.367 0.000 . . . . . . . 77 PHE H . 27330 1 302 . 1 . 1 77 77 PHE C C 13 175.479 0.000 . . . . . . . 77 PHE C . 27330 1 303 . 1 . 1 77 77 PHE CA C 13 57.189 0.000 . . . . . . . 77 PHE CA . 27330 1 304 . 1 . 1 77 77 PHE CB C 13 41.263 0.000 . . . . . . . 77 PHE CB . 27330 1 305 . 1 . 1 77 77 PHE N N 15 123.741 0.000 . . . . . . . 77 PHE N . 27330 1 306 . 1 . 1 78 78 VAL H H 1 9.423 0.000 . . . . . . . 78 VAL H . 27330 1 307 . 1 . 1 78 78 VAL C C 13 173.122 0.000 . . . . . . . 78 VAL C . 27330 1 308 . 1 . 1 78 78 VAL CA C 13 61.082 0.000 . . . . . . . 78 VAL CA . 27330 1 309 . 1 . 1 78 78 VAL CB C 13 35.667 0.000 . . . . . . . 78 VAL CB . 27330 1 310 . 1 . 1 78 78 VAL N N 15 125.342 0.000 . . . . . . . 78 VAL N . 27330 1 311 . 1 . 1 79 79 GLU H H 1 8.781 0.000 . . . . . . . 79 GLU H . 27330 1 312 . 1 . 1 79 79 GLU C C 13 176.489 0.000 . . . . . . . 79 GLU C . 27330 1 313 . 1 . 1 79 79 GLU CA C 13 54.816 0.000 . . . . . . . 79 GLU CA . 27330 1 314 . 1 . 1 79 79 GLU CB C 13 32.100 0.000 . . . . . . . 79 GLU CB . 27330 1 315 . 1 . 1 79 79 GLU N N 15 131.005 0.000 . . . . . . . 79 GLU N . 27330 1 316 . 1 . 1 80 80 THR H H 1 8.865 0.000 . . . . . . . 80 THR H . 27330 1 317 . 1 . 1 80 80 THR C C 13 175.788 0.000 . . . . . . . 80 THR C . 27330 1 318 . 1 . 1 80 80 THR CA C 13 62.238 0.000 . . . . . . . 80 THR CA . 27330 1 319 . 1 . 1 80 80 THR CB C 13 68.121 0.000 . . . . . . . 80 THR CB . 27330 1 320 . 1 . 1 80 80 THR N N 15 119.132 0.000 . . . . . . . 80 THR N . 27330 1 321 . 1 . 1 81 81 ALA H H 1 7.553 0.000 . . . . . . . 81 ALA H . 27330 1 322 . 1 . 1 81 81 ALA C C 13 174.216 0.000 . . . . . . . 81 ALA C . 27330 1 323 . 1 . 1 81 81 ALA CA C 13 53.021 0.000 . . . . . . . 81 ALA CA . 27330 1 324 . 1 . 1 81 81 ALA CB C 13 20.770 0.000 . . . . . . . 81 ALA CB . 27330 1 325 . 1 . 1 81 81 ALA N N 15 123.858 0.000 . . . . . . . 81 ALA N . 27330 1 326 . 1 . 1 82 82 ALA H H 1 8.551 0.000 . . . . . . . 82 ALA H . 27330 1 327 . 1 . 1 82 82 ALA CA C 13 49.706 0.000 . . . . . . . 82 ALA CA . 27330 1 328 . 1 . 1 82 82 ALA N N 15 126.631 0.000 . . . . . . . 82 ALA N . 27330 1 329 . 1 . 1 83 83 PRO C C 13 175.956 0.000 . . . . . . . 83 PRO C . 27330 1 330 . 1 . 1 83 83 PRO CB C 13 31.121 0.000 . . . . . . . 83 PRO CB . 27330 1 331 . 1 . 1 84 84 ASP H H 1 8.457 0.000 . . . . . . . 84 ASP H . 27330 1 332 . 1 . 1 84 84 ASP C C 13 177.499 0.000 . . . . . . . 84 ASP C . 27330 1 333 . 1 . 1 84 84 ASP CA C 13 56.398 0.000 . . . . . . . 84 ASP CA . 27330 1 334 . 1 . 1 84 84 ASP CB C 13 40.773 0.000 . . . . . . . 84 ASP CB . 27330 1 335 . 1 . 1 84 84 ASP N N 15 119.857 0.000 . . . . . . . 84 ASP N . 27330 1 336 . 1 . 1 85 85 GLY H H 1 8.661 0.000 . . . . . . . 85 GLY H . 27330 1 337 . 1 . 1 85 85 GLY C C 13 174.076 0.000 . . . . . . . 85 GLY C . 27330 1 338 . 1 . 1 85 85 GLY CA C 13 44.991 0.000 . . . . . . . 85 GLY CA . 27330 1 339 . 1 . 1 85 85 GLY N N 15 111.594 0.000 . . . . . . . 85 GLY N . 27330 1 340 . 1 . 1 86 86 TYR H H 1 8.059 0.000 . . . . . . . 86 TYR H . 27330 1 341 . 1 . 1 86 86 TYR C C 13 174.918 0.000 . . . . . . . 86 TYR C . 27330 1 342 . 1 . 1 86 86 TYR CA C 13 57.645 0.000 . . . . . . . 86 TYR CA . 27330 1 343 . 1 . 1 86 86 TYR CB C 13 40.633 0.000 . . . . . . . 86 TYR CB . 27330 1 344 . 1 . 1 86 86 TYR N N 15 119.938 0.000 . . . . . . . 86 TYR N . 27330 1 345 . 1 . 1 87 87 GLU H H 1 8.521 0.000 . . . . . . . 87 GLU H . 27330 1 346 . 1 . 1 87 87 GLU C C 13 176.938 0.000 . . . . . . . 87 GLU C . 27330 1 347 . 1 . 1 87 87 GLU CA C 13 54.786 0.000 . . . . . . . 87 GLU CA . 27330 1 348 . 1 . 1 87 87 GLU CB C 13 31.261 0.000 . . . . . . . 87 GLU CB . 27330 1 349 . 1 . 1 87 87 GLU N N 15 119.567 0.000 . . . . . . . 87 GLU N . 27330 1 350 . 1 . 1 88 88 VAL H H 1 8.483 0.000 . . . . . . . 88 VAL H . 27330 1 351 . 1 . 1 88 88 VAL C C 13 176.293 0.000 . . . . . . . 88 VAL C . 27330 1 352 . 1 . 1 88 88 VAL CA C 13 62.877 0.000 . . . . . . . 88 VAL CA . 27330 1 353 . 1 . 1 88 88 VAL CB C 13 32.380 0.000 . . . . . . . 88 VAL CB . 27330 1 354 . 1 . 1 88 88 VAL N N 15 120.687 0.000 . . . . . . . 88 VAL N . 27330 1 355 . 1 . 1 89 89 ALA H H 1 8.977 0.000 . . . . . . . 89 ALA H . 27330 1 356 . 1 . 1 89 89 ALA CA C 13 51.470 0.000 . . . . . . . 89 ALA CA . 27330 1 357 . 1 . 1 89 89 ALA CB C 13 20.490 0.000 . . . . . . . 89 ALA CB . 27330 1 358 . 1 . 1 89 89 ALA N N 15 130.106 0.000 . . . . . . . 89 ALA N . 27330 1 359 . 1 . 1 90 90 THR H H 1 8.277 0.000 . . . . . . . 90 THR H . 27330 1 360 . 1 . 1 90 90 THR C C 13 175.086 0.000 . . . . . . . 90 THR C . 27330 1 361 . 1 . 1 90 90 THR CA C 13 62.847 0.000 . . . . . . . 90 THR CA . 27330 1 362 . 1 . 1 90 90 THR CB C 13 69.589 0.000 . . . . . . . 90 THR CB . 27330 1 363 . 1 . 1 90 90 THR N N 15 115.171 0.000 . . . . . . . 90 THR N . 27330 1 364 . 1 . 1 91 91 ALA H H 1 8.684 0.000 . . . . . . . 91 ALA H . 27330 1 365 . 1 . 1 91 91 ALA CA C 13 53.295 0.000 . . . . . . . 91 ALA CA . 27330 1 366 . 1 . 1 91 91 ALA N N 15 128.974 0.000 . . . . . . . 91 ALA N . 27330 1 367 . 1 . 1 92 92 ILE C C 13 175.367 0.000 . . . . . . . 92 ILE C . 27330 1 368 . 1 . 1 93 93 THR H H 1 8.818 0.000 . . . . . . . 93 THR H . 27330 1 369 . 1 . 1 93 93 THR C C 13 173.178 0.000 . . . . . . . 93 THR C . 27330 1 370 . 1 . 1 93 93 THR CA C 13 61.204 0.000 . . . . . . . 93 THR CA . 27330 1 371 . 1 . 1 93 93 THR CB C 13 70.289 0.000 . . . . . . . 93 THR CB . 27330 1 372 . 1 . 1 93 93 THR N N 15 124.502 0.000 . . . . . . . 93 THR N . 27330 1 373 . 1 . 1 94 94 PHE H H 1 9.249 0.000 . . . . . . . 94 PHE H . 27330 1 374 . 1 . 1 94 94 PHE C C 13 172.196 0.000 . . . . . . . 94 PHE C . 27330 1 375 . 1 . 1 94 94 PHE CA C 13 55.729 0.000 . . . . . . . 94 PHE CA . 27330 1 376 . 1 . 1 94 94 PHE CB C 13 42.242 0.000 . . . . . . . 94 PHE CB . 27330 1 377 . 1 . 1 94 94 PHE N N 15 123.272 0.000 . . . . . . . 94 PHE N . 27330 1 378 . 1 . 1 95 95 THR H H 1 9.029 0.000 . . . . . . . 95 THR H . 27330 1 379 . 1 . 1 95 95 THR C C 13 173.677 0.000 . . . . . . . 95 THR C . 27330 1 380 . 1 . 1 95 95 THR CA C 13 60.413 0.000 . . . . . . . 95 THR CA . 27330 1 381 . 1 . 1 95 95 THR CB C 13 71.621 0.000 . . . . . . . 95 THR CB . 27330 1 382 . 1 . 1 95 95 THR N N 15 113.203 0.000 . . . . . . . 95 THR N . 27330 1 383 . 1 . 1 96 96 VAL H H 1 9.072 0.000 . . . . . . . 96 VAL H . 27330 1 384 . 1 . 1 96 96 VAL C C 13 176.714 0.000 . . . . . . . 96 VAL C . 27330 1 385 . 1 . 1 96 96 VAL CA C 13 61.298 0.000 . . . . . . . 96 VAL CA . 27330 1 386 . 1 . 1 96 96 VAL N N 15 124.806 0.000 . . . . . . . 96 VAL N . 27330 1 387 . 1 . 1 97 97 ASN H H 1 8.691 0.000 . . . . . . . 97 ASN H . 27330 1 388 . 1 . 1 97 97 ASN C C 13 176.237 0.000 . . . . . . . 97 ASN C . 27330 1 389 . 1 . 1 97 97 ASN CA C 13 51.135 0.000 . . . . . . . 97 ASN CA . 27330 1 390 . 1 . 1 97 97 ASN CB C 13 39.165 0.000 . . . . . . . 97 ASN CB . 27330 1 391 . 1 . 1 97 97 ASN N N 15 126.474 0.000 . . . . . . . 97 ASN N . 27330 1 392 . 1 . 1 98 98 GLU H H 1 9.214 0.000 . . . . . . . 98 GLU H . 27330 1 393 . 1 . 1 98 98 GLU C C 13 177.022 0.000 . . . . . . . 98 GLU C . 27330 1 394 . 1 . 1 98 98 GLU CA C 13 59.318 0.000 . . . . . . . 98 GLU CA . 27330 1 395 . 1 . 1 98 98 GLU CB C 13 28.813 0.000 . . . . . . . 98 GLU CB . 27330 1 396 . 1 . 1 98 98 GLU N N 15 116.906 0.000 . . . . . . . 98 GLU N . 27330 1 397 . 1 . 1 99 99 GLN H H 1 7.685 0.000 . . . . . . . 99 GLN H . 27330 1 398 . 1 . 1 99 99 GLN C C 13 176.124 0.000 . . . . . . . 99 GLN C . 27330 1 399 . 1 . 1 99 99 GLN CA C 13 55.911 0.000 . . . . . . . 99 GLN CA . 27330 1 400 . 1 . 1 99 99 GLN CB C 13 28.743 0.000 . . . . . . . 99 GLN CB . 27330 1 401 . 1 . 1 99 99 GLN N N 15 116.828 0.000 . . . . . . . 99 GLN N . 27330 1 402 . 1 . 1 100 100 GLY H H 1 8.259 0.000 . . . . . . . 100 GLY H . 27330 1 403 . 1 . 1 100 100 GLY C C 13 173.935 0.000 . . . . . . . 100 GLY C . 27330 1 404 . 1 . 1 100 100 GLY CA C 13 46.025 0.000 . . . . . . . 100 GLY CA . 27330 1 405 . 1 . 1 100 100 GLY N N 15 109.059 0.000 . . . . . . . 100 GLY N . 27330 1 406 . 1 . 1 101 101 GLN H H 1 7.944 0.000 . . . . . . . 101 GLN H . 27330 1 407 . 1 . 1 101 101 GLN C C 13 176.265 0.000 . . . . . . . 101 GLN C . 27330 1 408 . 1 . 1 101 101 GLN CA C 13 54.755 0.000 . . . . . . . 101 GLN CA . 27330 1 409 . 1 . 1 101 101 GLN CB C 13 29.373 0.000 . . . . . . . 101 GLN CB . 27330 1 410 . 1 . 1 101 101 GLN N N 15 118.078 0.000 . . . . . . . 101 GLN N . 27330 1 411 . 1 . 1 102 102 VAL H H 1 8.928 0.000 . . . . . . . 102 VAL H . 27330 1 412 . 1 . 1 102 102 VAL C C 13 176.349 0.000 . . . . . . . 102 VAL C . 27330 1 413 . 1 . 1 102 102 VAL CA C 13 61.356 0.000 . . . . . . . 102 VAL CA . 27330 1 414 . 1 . 1 102 102 VAL N N 15 126.045 0.000 . . . . . . . 102 VAL N . 27330 1 415 . 1 . 1 103 103 THR H H 1 8.924 0.000 . . . . . . . 103 THR H . 27330 1 416 . 1 . 1 103 103 THR CA C 13 60.900 0.000 . . . . . . . 103 THR CA . 27330 1 417 . 1 . 1 103 103 THR N N 15 122.139 0.000 . . . . . . . 103 THR N . 27330 1 418 . 1 . 1 107 107 LYS C C 13 175.928 0.000 . . . . . . . 107 LYS C . 27330 1 419 . 1 . 1 107 107 LYS CB C 13 40.843 0.000 . . . . . . . 107 LYS CB . 27330 1 420 . 1 . 1 108 108 ALA H H 1 8.384 0.000 . . . . . . . 108 ALA H . 27330 1 421 . 1 . 1 108 108 ALA C C 13 178.033 0.000 . . . . . . . 108 ALA C . 27330 1 422 . 1 . 1 108 108 ALA CA C 13 52.535 0.000 . . . . . . . 108 ALA CA . 27330 1 423 . 1 . 1 108 108 ALA CB C 13 19.301 0.000 . . . . . . . 108 ALA CB . 27330 1 424 . 1 . 1 108 108 ALA N N 15 124.212 0.000 . . . . . . . 108 ALA N . 27330 1 425 . 1 . 1 109 109 THR H H 1 8.348 0.000 . . . . . . . 109 THR H . 27330 1 426 . 1 . 1 109 109 THR C C 13 174.441 0.000 . . . . . . . 109 THR C . 27330 1 427 . 1 . 1 109 109 THR CA C 13 61.630 0.000 . . . . . . . 109 THR CA . 27330 1 428 . 1 . 1 109 109 THR CB C 13 70.359 0.000 . . . . . . . 109 THR CB . 27330 1 429 . 1 . 1 109 109 THR N N 15 114.869 0.000 . . . . . . . 109 THR N . 27330 1 430 . 1 . 1 110 110 LYS H H 1 8.595 0.000 . . . . . . . 110 LYS H . 27330 1 431 . 1 . 1 110 110 LYS C C 13 177.022 0.000 . . . . . . . 110 LYS C . 27330 1 432 . 1 . 1 110 110 LYS CA C 13 56.307 0.000 . . . . . . . 110 LYS CA . 27330 1 433 . 1 . 1 110 110 LYS CB C 13 33.150 0.000 . . . . . . . 110 LYS CB . 27330 1 434 . 1 . 1 110 110 LYS N N 15 123.537 0.000 . . . . . . . 110 LYS N . 27330 1 435 . 1 . 1 111 111 GLY H H 1 8.534 0.000 . . . . . . . 111 GLY H . 27330 1 436 . 1 . 1 111 111 GLY C C 13 173.795 0.000 . . . . . . . 111 GLY C . 27330 1 437 . 1 . 1 111 111 GLY CA C 13 45.356 0.000 . . . . . . . 111 GLY CA . 27330 1 438 . 1 . 1 111 111 GLY N N 15 110.717 0.000 . . . . . . . 111 GLY N . 27330 1 439 . 1 . 1 112 112 ASP H H 1 8.268 0.000 . . . . . . . 112 ASP H . 27330 1 440 . 1 . 1 112 112 ASP C C 13 175.872 0.000 . . . . . . . 112 ASP C . 27330 1 441 . 1 . 1 112 112 ASP CA C 13 54.342 0.000 . . . . . . . 112 ASP CA . 27330 1 442 . 1 . 1 112 112 ASP CB C 13 34.548 0.000 . . . . . . . 112 ASP CB . 27330 1 443 . 1 . 1 112 112 ASP N N 15 120.672 0.000 . . . . . . . 112 ASP N . 27330 1 444 . 1 . 1 113 113 ALA H H 1 8.751 0.000 . . . . . . . 113 ALA H . 27330 1 445 . 1 . 1 113 113 ALA CA C 13 52.139 0.000 . . . . . . . 113 ALA CA . 27330 1 446 . 1 . 1 113 113 ALA N N 15 120.187 0.000 . . . . . . . 113 ALA N . 27330 1 stop_ save_