data_53091 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 53091 _Entry.Title ; Hexahistidine SUMO model platform ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2025-04-30 _Entry.Accession_date 2025-04-30 _Entry.Last_release_date 2025-05-01 _Entry.Original_release_date 2025-05-01 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID 1 _Entry.Generated_software_label $software_1 _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Tobias Ulmer . . . . 53091 2 Meirui Qian . . . . 53091 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 53091 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 182 53091 '15N chemical shifts' 93 53091 '1H chemical shifts' 93 53091 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 . . 2025-07-04 . original BMRB . 53091 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 53092 'His6-SUMO tail dye' 53091 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 53091 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Recombinant protein platform for high-throughput investigation of peptide-liposome interactions via fluorescence anisotropy depolarization ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Not known' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _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 . _Citation.Page_last . _Citation.Year . _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 Tobias Ulmer . . . . 53091 1 2 Meirui Qian . . . . 53091 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID SUMO 53091 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 53091 _Assembly.ID 1 _Assembly.Name His6-SUMO-tail _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 His6-SUMO-tail 1 $entity_1 . . yes native no no . . . 53091 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 53091 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MHHHHHHGSGSMSDSEVNQE AKPEVKPEVKPETHINLKVS DGSSEIFFKIKKTTPLRRLM EAFAKRQGKEMDSLRFLYDG IRIQADQTPEDLDMEDNDII EAHREQIGGC ; _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 110 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MET . 53091 1 2 . HIS . 53091 1 3 . HIS . 53091 1 4 . HIS . 53091 1 5 . HIS . 53091 1 6 . HIS . 53091 1 7 . HIS . 53091 1 8 . GLY . 53091 1 9 . SER . 53091 1 10 . GLY . 53091 1 11 . SER . 53091 1 12 . MET . 53091 1 13 . SER . 53091 1 14 . ASP . 53091 1 15 . SER . 53091 1 16 . GLU . 53091 1 17 . VAL . 53091 1 18 . ASN . 53091 1 19 . GLN . 53091 1 20 . GLU . 53091 1 21 . ALA . 53091 1 22 . LYS . 53091 1 23 . PRO . 53091 1 24 . GLU . 53091 1 25 . VAL . 53091 1 26 . LYS . 53091 1 27 . PRO . 53091 1 28 . GLU . 53091 1 29 . VAL . 53091 1 30 . LYS . 53091 1 31 . PRO . 53091 1 32 . GLU . 53091 1 33 . THR . 53091 1 34 . HIS . 53091 1 35 . ILE . 53091 1 36 . ASN . 53091 1 37 . LEU . 53091 1 38 . LYS . 53091 1 39 . VAL . 53091 1 40 . SER . 53091 1 41 . ASP . 53091 1 42 . GLY . 53091 1 43 . SER . 53091 1 44 . SER . 53091 1 45 . GLU . 53091 1 46 . ILE . 53091 1 47 . PHE . 53091 1 48 . PHE . 53091 1 49 . LYS . 53091 1 50 . ILE . 53091 1 51 . LYS . 53091 1 52 . LYS . 53091 1 53 . THR . 53091 1 54 . THR . 53091 1 55 . PRO . 53091 1 56 . LEU . 53091 1 57 . ARG . 53091 1 58 . ARG . 53091 1 59 . LEU . 53091 1 60 . MET . 53091 1 61 . GLU . 53091 1 62 . ALA . 53091 1 63 . PHE . 53091 1 64 . ALA . 53091 1 65 . LYS . 53091 1 66 . ARG . 53091 1 67 . GLN . 53091 1 68 . GLY . 53091 1 69 . LYS . 53091 1 70 . GLU . 53091 1 71 . MET . 53091 1 72 . ASP . 53091 1 73 . SER . 53091 1 74 . LEU . 53091 1 75 . ARG . 53091 1 76 . PHE . 53091 1 77 . LEU . 53091 1 78 . TYR . 53091 1 79 . ASP . 53091 1 80 . GLY . 53091 1 81 . ILE . 53091 1 82 . ARG . 53091 1 83 . ILE . 53091 1 84 . GLN . 53091 1 85 . ALA . 53091 1 86 . ASP . 53091 1 87 . GLN . 53091 1 88 . THR . 53091 1 89 . PRO . 53091 1 90 . GLU . 53091 1 91 . ASP . 53091 1 92 . LEU . 53091 1 93 . ASP . 53091 1 94 . MET . 53091 1 95 . GLU . 53091 1 96 . ASP . 53091 1 97 . ASN . 53091 1 98 . ASP . 53091 1 99 . ILE . 53091 1 100 . ILE . 53091 1 101 . GLU . 53091 1 102 . ALA . 53091 1 103 . HIS . 53091 1 104 . ARG . 53091 1 105 . GLU . 53091 1 106 . GLN . 53091 1 107 . ILE . 53091 1 108 . GLY . 53091 1 109 . GLY . 53091 1 110 . CYS . 53091 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 53091 1 . HIS 2 2 53091 1 . HIS 3 3 53091 1 . HIS 4 4 53091 1 . HIS 5 5 53091 1 . HIS 6 6 53091 1 . HIS 7 7 53091 1 . GLY 8 8 53091 1 . SER 9 9 53091 1 . GLY 10 10 53091 1 . SER 11 11 53091 1 . MET 12 12 53091 1 . SER 13 13 53091 1 . ASP 14 14 53091 1 . SER 15 15 53091 1 . GLU 16 16 53091 1 . VAL 17 17 53091 1 . ASN 18 18 53091 1 . GLN 19 19 53091 1 . GLU 20 20 53091 1 . ALA 21 21 53091 1 . LYS 22 22 53091 1 . PRO 23 23 53091 1 . GLU 24 24 53091 1 . VAL 25 25 53091 1 . LYS 26 26 53091 1 . PRO 27 27 53091 1 . GLU 28 28 53091 1 . VAL 29 29 53091 1 . LYS 30 30 53091 1 . PRO 31 31 53091 1 . GLU 32 32 53091 1 . THR 33 33 53091 1 . HIS 34 34 53091 1 . ILE 35 35 53091 1 . ASN 36 36 53091 1 . LEU 37 37 53091 1 . LYS 38 38 53091 1 . VAL 39 39 53091 1 . SER 40 40 53091 1 . ASP 41 41 53091 1 . GLY 42 42 53091 1 . SER 43 43 53091 1 . SER 44 44 53091 1 . GLU 45 45 53091 1 . ILE 46 46 53091 1 . PHE 47 47 53091 1 . PHE 48 48 53091 1 . LYS 49 49 53091 1 . ILE 50 50 53091 1 . LYS 51 51 53091 1 . LYS 52 52 53091 1 . THR 53 53 53091 1 . THR 54 54 53091 1 . PRO 55 55 53091 1 . LEU 56 56 53091 1 . ARG 57 57 53091 1 . ARG 58 58 53091 1 . LEU 59 59 53091 1 . MET 60 60 53091 1 . GLU 61 61 53091 1 . ALA 62 62 53091 1 . PHE 63 63 53091 1 . ALA 64 64 53091 1 . LYS 65 65 53091 1 . ARG 66 66 53091 1 . GLN 67 67 53091 1 . GLY 68 68 53091 1 . LYS 69 69 53091 1 . GLU 70 70 53091 1 . MET 71 71 53091 1 . ASP 72 72 53091 1 . SER 73 73 53091 1 . LEU 74 74 53091 1 . ARG 75 75 53091 1 . PHE 76 76 53091 1 . LEU 77 77 53091 1 . TYR 78 78 53091 1 . ASP 79 79 53091 1 . GLY 80 80 53091 1 . ILE 81 81 53091 1 . ARG 82 82 53091 1 . ILE 83 83 53091 1 . GLN 84 84 53091 1 . ALA 85 85 53091 1 . ASP 86 86 53091 1 . GLN 87 87 53091 1 . THR 88 88 53091 1 . PRO 89 89 53091 1 . GLU 90 90 53091 1 . ASP 91 91 53091 1 . LEU 92 92 53091 1 . ASP 93 93 53091 1 . MET 94 94 53091 1 . GLU 95 95 53091 1 . ASP 96 96 53091 1 . ASN 97 97 53091 1 . ASP 98 98 53091 1 . ILE 99 99 53091 1 . ILE 100 100 53091 1 . GLU 101 101 53091 1 . ALA 102 102 53091 1 . HIS 103 103 53091 1 . ARG 104 104 53091 1 . GLU 105 105 53091 1 . GLN 106 106 53091 1 . ILE 107 107 53091 1 . GLY 108 108 53091 1 . GLY 109 109 53091 1 . CYS 110 110 53091 1 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 53091 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 4932 organism . 'Saccharomyces cerevisiae' "baker's yeast" . . Eukaryota Fungi Saccharomyces cerevisiae . . . . . . . . . . . . . 53091 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 53091 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . plasmid . . pET28a(+) . . . 53091 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 53091 _Sample.ID 1 _Sample.Name 'His6-SUMO-tail sample 1' _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.9 mM protein in 50 mM MOPS (pH 7.0), 3 mM TCEP and 6% D2O solution' _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '93% H2O/7% 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 His6-SUMO-tail '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 0.9 . . mM . . . . 53091 1 2 MOPS 'natural abundance' . . . . . . 50 . . mM . . . . 53091 1 3 TCEP 'natural abundance' . . . . . . 3 . . mM . . . . 53091 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 53091 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'His6-SUMO-tail sample 1' _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.05 . M 53091 1 pH 7.0 . pH 53091 1 pressure 1 . atm 53091 1 temperature 298.2 . K 53091 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 53091 _Software.ID 1 _Software.Type . _Software.Name CARA _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 53091 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 53091 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker 700' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 53091 _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 TROSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53091 1 2 '3D CBCA(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53091 1 3 '3D HNCA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53091 1 4 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53091 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 53091 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name H2O _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 water protons . . . . ppm 4.675 na indirect 0.25144954 . . . . . 53091 1 H 1 water protons . . . . ppm 4.675 na direct 1 . . . . . 53091 1 N 15 water protons . . . . ppm 4.675 na indirect 0.10132900 . . . . . 53091 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 53091 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name His6-SUMO-tail _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N TROSY' . . . 53091 1 2 '3D CBCA(CO)NH' . . . 53091 1 3 '3D HNCA' . . . 53091 1 4 '3D HNCACB' . . . 53091 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 53091 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 8 8 GLY H H 1 8.454 0.020 . 1 . . . . . 8 GLY H . 53091 1 2 . 1 . 1 8 8 GLY CA C 13 45.259 0.3 . 1 . . . . . 8 GLY CA . 53091 1 3 . 1 . 1 8 8 GLY N N 15 111.323 0.3 . 1 . . . . . 8 GLY N . 53091 1 4 . 1 . 1 9 9 SER CA C 13 58.400 0.3 . 1 . . . . . 9 SER CA . 53091 1 5 . 1 . 1 9 9 SER CB C 13 63.891 0.3 . 1 . . . . . 9 SER CB . 53091 1 6 . 1 . 1 10 10 GLY H H 1 8.438 0.020 . 1 . . . . . 10 GLY H . 53091 1 7 . 1 . 1 10 10 GLY CA C 13 45.369 0.3 . 1 . . . . . 10 GLY CA . 53091 1 8 . 1 . 1 10 10 GLY N N 15 111.589 0.3 . 1 . . . . . 10 GLY N . 53091 1 9 . 1 . 1 11 11 SER H H 1 8.148 0.020 . 1 . . . . . 11 SER H . 53091 1 10 . 1 . 1 11 11 SER CA C 13 58.234 0.3 . 1 . . . . . 11 SER CA . 53091 1 11 . 1 . 1 11 11 SER CB C 13 63.754 0.3 . 1 . . . . . 11 SER CB . 53091 1 12 . 1 . 1 11 11 SER N N 15 116.225 0.3 . 1 . . . . . 11 SER N . 53091 1 13 . 1 . 1 12 12 MET CA C 13 55.755 0.3 . 1 . . . . . 12 MET CA . 53091 1 14 . 1 . 1 12 12 MET CB C 13 32.677 0.3 . 1 . . . . . 12 MET CB . 53091 1 15 . 1 . 1 13 13 SER H H 1 8.216 0.020 . 1 . . . . . 13 SER H . 53091 1 16 . 1 . 1 13 13 SER CA C 13 58.441 0.3 . 1 . . . . . 13 SER CA . 53091 1 17 . 1 . 1 13 13 SER CB C 13 63.754 0.3 . 1 . . . . . 13 SER CB . 53091 1 18 . 1 . 1 13 13 SER N N 15 117.016 0.3 . 1 . . . . . 13 SER N . 53091 1 19 . 1 . 1 14 14 ASP H H 1 8.276 0.020 . 1 . . . . . 14 ASP H . 53091 1 20 . 1 . 1 14 14 ASP CA C 13 54.736 0.3 . 1 . . . . . 14 ASP CA . 53091 1 21 . 1 . 1 14 14 ASP CB C 13 40.888 0.3 . 1 . . . . . 14 ASP CB . 53091 1 22 . 1 . 1 14 14 ASP N N 15 123.052 0.3 . 1 . . . . . 14 ASP N . 53091 1 23 . 1 . 1 15 15 SER H H 1 8.077 0.020 . 1 . . . . . 15 SER H . 53091 1 24 . 1 . 1 15 15 SER CA C 13 58.707 0.3 . 1 . . . . . 15 SER CA . 53091 1 25 . 1 . 1 15 15 SER CB C 13 63.671 0.3 . 1 . . . . . 15 SER CB . 53091 1 26 . 1 . 1 15 15 SER N N 15 115.745 0.3 . 1 . . . . . 15 SER N . 53091 1 27 . 1 . 1 16 16 GLU H H 1 8.235 0.020 . 1 . . . . . 16 GLU H . 53091 1 28 . 1 . 1 16 16 GLU CA C 13 56.744 0.3 . 1 . . . . . 16 GLU CA . 53091 1 29 . 1 . 1 16 16 GLU CB C 13 29.702 0.3 . 1 . . . . . 16 GLU CB . 53091 1 30 . 1 . 1 16 16 GLU N N 15 123.034 0.3 . 1 . . . . . 16 GLU N . 53091 1 31 . 1 . 1 17 17 VAL H H 1 7.910 0.020 . 1 . . . . . 17 VAL H . 53091 1 32 . 1 . 1 17 17 VAL CA C 13 62.501 0.3 . 1 . . . . . 17 VAL CA . 53091 1 33 . 1 . 1 17 17 VAL CB C 13 32.485 0.3 . 1 . . . . . 17 VAL CB . 53091 1 34 . 1 . 1 17 17 VAL N N 15 120.428 0.3 . 1 . . . . . 17 VAL N . 53091 1 35 . 1 . 1 18 18 ASN H H 1 8.322 0.020 . 1 . . . . . 18 ASN H . 53091 1 36 . 1 . 1 18 18 ASN CA C 13 53.220 0.3 . 1 . . . . . 18 ASN CA . 53091 1 37 . 1 . 1 18 18 ASN CB C 13 38.739 0.3 . 1 . . . . . 18 ASN CB . 53091 1 38 . 1 . 1 18 18 ASN N N 15 122.440 0.3 . 1 . . . . . 18 ASN N . 53091 1 39 . 1 . 1 19 19 GLN H H 1 8.276 0.020 . 1 . . . . . 19 GLN H . 53091 1 40 . 1 . 1 19 19 GLN CA C 13 55.906 0.3 . 1 . . . . . 19 GLN CA . 53091 1 41 . 1 . 1 19 19 GLN CB C 13 29.317 0.3 . 1 . . . . . 19 GLN CB . 53091 1 42 . 1 . 1 19 19 GLN N N 15 121.727 0.3 . 1 . . . . . 19 GLN N . 53091 1 43 . 1 . 1 20 20 GLU H H 1 8.272 0.020 . 1 . . . . . 20 GLU H . 53091 1 44 . 1 . 1 20 20 GLU CA C 13 56.513 0.3 . 1 . . . . . 20 GLU CA . 53091 1 45 . 1 . 1 20 20 GLU CB C 13 30.061 0.3 . 1 . . . . . 20 GLU CB . 53091 1 46 . 1 . 1 20 20 GLU N N 15 122.077 0.3 . 1 . . . . . 20 GLU N . 53091 1 47 . 1 . 1 21 21 ALA H H 1 8.113 0.020 . 1 . . . . . 21 ALA H . 53091 1 48 . 1 . 1 21 21 ALA CA C 13 52.257 0.3 . 1 . . . . . 21 ALA CA . 53091 1 49 . 1 . 1 21 21 ALA CB C 13 18.974 0.3 . 1 . . . . . 21 ALA CB . 53091 1 50 . 1 . 1 21 21 ALA N N 15 125.706 0.3 . 1 . . . . . 21 ALA N . 53091 1 51 . 1 . 1 22 22 LYS H H 1 8.154 0.020 . 1 . . . . . 22 LYS H . 53091 1 52 . 1 . 1 22 22 LYS CA C 13 53.944 0.3 . 1 . . . . . 22 LYS CA . 53091 1 53 . 1 . 1 22 22 LYS CB C 13 32.363 0.3 . 1 . . . . . 22 LYS CB . 53091 1 54 . 1 . 1 22 22 LYS N N 15 122.704 0.3 . 1 . . . . . 22 LYS N . 53091 1 55 . 1 . 1 28 28 GLU H H 1 8.411 0.020 . 1 . . . . . 28 GLU H . 53091 1 56 . 1 . 1 28 28 GLU CA C 13 56.447 0.3 . 1 . . . . . 28 GLU CA . 53091 1 57 . 1 . 1 28 28 GLU CB C 13 30.226 0.3 . 1 . . . . . 28 GLU CB . 53091 1 58 . 1 . 1 28 28 GLU N N 15 121.877 0.3 . 1 . . . . . 28 GLU N . 53091 1 59 . 1 . 1 29 29 VAL H H 1 8.081 0.020 . 1 . . . . . 29 VAL H . 53091 1 60 . 1 . 1 29 29 VAL CA C 13 62.160 0.3 . 1 . . . . . 29 VAL CA . 53091 1 61 . 1 . 1 29 29 VAL CB C 13 32.458 0.3 . 1 . . . . . 29 VAL CB . 53091 1 62 . 1 . 1 29 29 VAL N N 15 122.875 0.3 . 1 . . . . . 29 VAL N . 53091 1 63 . 1 . 1 30 30 LYS H H 1 8.316 0.020 . 1 . . . . . 30 LYS H . 53091 1 64 . 1 . 1 30 30 LYS CA C 13 53.937 0.3 . 1 . . . . . 30 LYS CA . 53091 1 65 . 1 . 1 30 30 LYS CB C 13 32.363 0.3 . 1 . . . . . 30 LYS CB . 53091 1 66 . 1 . 1 30 30 LYS N N 15 127.511 0.3 . 1 . . . . . 30 LYS N . 53091 1 67 . 1 . 1 32 32 GLU H H 1 8.489 0.020 . 1 . . . . . 32 GLU H . 53091 1 68 . 1 . 1 32 32 GLU CA C 13 56.265 0.3 . 1 . . . . . 32 GLU CA . 53091 1 69 . 1 . 1 32 32 GLU CB C 13 30.089 0.3 . 1 . . . . . 32 GLU CB . 53091 1 70 . 1 . 1 32 32 GLU N N 15 121.931 0.3 . 1 . . . . . 32 GLU N . 53091 1 71 . 1 . 1 33 33 THR H H 1 8.223 0.020 . 1 . . . . . 33 THR H . 53091 1 72 . 1 . 1 33 33 THR CA C 13 62.408 0.3 . 1 . . . . . 33 THR CA . 53091 1 73 . 1 . 1 33 33 THR CB C 13 70.089 0.3 . 1 . . . . . 33 THR CB . 53091 1 74 . 1 . 1 33 33 THR N N 15 115.587 0.3 . 1 . . . . . 33 THR N . 53091 1 75 . 1 . 1 34 34 HIS H H 1 8.491 0.020 . 1 . . . . . 34 HIS H . 53091 1 76 . 1 . 1 34 34 HIS CA C 13 55.672 0.3 . 1 . . . . . 34 HIS CA . 53091 1 77 . 1 . 1 34 34 HIS CB C 13 31.823 0.3 . 1 . . . . . 34 HIS CB . 53091 1 78 . 1 . 1 34 34 HIS N N 15 121.270 0.3 . 1 . . . . . 34 HIS N . 53091 1 79 . 1 . 1 35 35 ILE H H 1 9.046 0.020 . 1 . . . . . 35 ILE H . 53091 1 80 . 1 . 1 35 35 ILE CA C 13 59.564 0.3 . 1 . . . . . 35 ILE CA . 53091 1 81 . 1 . 1 35 35 ILE CB C 13 42.210 0.3 . 1 . . . . . 35 ILE CB . 53091 1 82 . 1 . 1 35 35 ILE N N 15 117.573 0.3 . 1 . . . . . 35 ILE N . 53091 1 83 . 1 . 1 36 36 ASN H H 1 8.902 0.020 . 1 . . . . . 36 ASN H . 53091 1 84 . 1 . 1 36 36 ASN CA C 13 52.215 0.3 . 1 . . . . . 36 ASN CA . 53091 1 85 . 1 . 1 36 36 ASN CB C 13 40.309 0.3 . 1 . . . . . 36 ASN CB . 53091 1 86 . 1 . 1 36 36 ASN N N 15 123.275 0.3 . 1 . . . . . 36 ASN N . 53091 1 87 . 1 . 1 37 37 LEU H H 1 8.992 0.020 . 1 . . . . . 37 LEU H . 53091 1 88 . 1 . 1 37 37 LEU CA C 13 53.167 0.3 . 1 . . . . . 37 LEU CA . 53091 1 89 . 1 . 1 37 37 LEU CB C 13 46.744 0.3 . 1 . . . . . 37 LEU CB . 53091 1 90 . 1 . 1 37 37 LEU N N 15 123.940 0.3 . 1 . . . . . 37 LEU N . 53091 1 91 . 1 . 1 38 38 LYS H H 1 8.402 0.020 . 1 . . . . . 38 LYS H . 53091 1 92 . 1 . 1 38 38 LYS CA C 13 54.312 0.3 . 1 . . . . . 38 LYS CA . 53091 1 93 . 1 . 1 38 38 LYS CB C 13 34.870 0.3 . 1 . . . . . 38 LYS CB . 53091 1 94 . 1 . 1 38 38 LYS N N 15 122.015 0.3 . 1 . . . . . 38 LYS N . 53091 1 95 . 1 . 1 39 39 VAL H H 1 8.838 0.020 . 1 . . . . . 39 VAL H . 53091 1 96 . 1 . 1 39 39 VAL CA C 13 60.022 0.3 . 1 . . . . . 39 VAL CA . 53091 1 97 . 1 . 1 39 39 VAL CB C 13 32.804 0.3 . 1 . . . . . 39 VAL CB . 53091 1 98 . 1 . 1 39 39 VAL N N 15 124.361 0.3 . 1 . . . . . 39 VAL N . 53091 1 99 . 1 . 1 40 40 SER H H 1 8.430 0.020 . 1 . . . . . 40 SER H . 53091 1 100 . 1 . 1 40 40 SER CA C 13 55.176 0.3 . 1 . . . . . 40 SER CA . 53091 1 101 . 1 . 1 40 40 SER CB C 13 65.848 0.3 . 1 . . . . . 40 SER CB . 53091 1 102 . 1 . 1 40 40 SER N N 15 118.965 0.3 . 1 . . . . . 40 SER N . 53091 1 103 . 1 . 1 41 41 ASP H H 1 8.469 0.020 . 1 . . . . . 41 ASP H . 53091 1 104 . 1 . 1 41 41 ASP CA C 13 52.621 0.3 . 1 . . . . . 41 ASP CA . 53091 1 105 . 1 . 1 41 41 ASP CB C 13 41.770 0.3 . 1 . . . . . 41 ASP CB . 53091 1 106 . 1 . 1 41 41 ASP N N 15 127.252 0.3 . 1 . . . . . 41 ASP N . 53091 1 107 . 1 . 1 42 42 GLY H H 1 8.701 0.020 . 1 . . . . . 42 GLY H . 53091 1 108 . 1 . 1 42 42 GLY CA C 13 45.395 0.3 . 1 . . . . . 42 GLY CA . 53091 1 109 . 1 . 1 42 42 GLY N N 15 111.437 0.3 . 1 . . . . . 42 GLY N . 53091 1 110 . 1 . 1 43 43 SER H H 1 8.505 0.020 . 1 . . . . . 43 SER H . 53091 1 111 . 1 . 1 43 43 SER CA C 13 59.597 0.3 . 1 . . . . . 43 SER CA . 53091 1 112 . 1 . 1 43 43 SER CB C 13 64.360 0.3 . 1 . . . . . 43 SER CB . 53091 1 113 . 1 . 1 43 43 SER N N 15 117.031 0.3 . 1 . . . . . 43 SER N . 53091 1 114 . 1 . 1 44 44 SER H H 1 9.252 0.020 . 1 . . . . . 44 SER H . 53091 1 115 . 1 . 1 44 44 SER CA C 13 58.063 0.3 . 1 . . . . . 44 SER CA . 53091 1 116 . 1 . 1 44 44 SER CB C 13 64.801 0.3 . 1 . . . . . 44 SER CB . 53091 1 117 . 1 . 1 44 44 SER N N 15 120.221 0.3 . 1 . . . . . 44 SER N . 53091 1 118 . 1 . 1 45 45 GLU H H 1 8.268 0.020 . 1 . . . . . 45 GLU H . 53091 1 119 . 1 . 1 45 45 GLU CA C 13 54.585 0.3 . 1 . . . . . 45 GLU CA . 53091 1 120 . 1 . 1 45 45 GLU CB C 13 32.721 0.3 . 1 . . . . . 45 GLU CB . 53091 1 121 . 1 . 1 45 45 GLU N N 15 121.071 0.3 . 1 . . . . . 45 GLU N . 53091 1 122 . 1 . 1 46 46 ILE H H 1 8.675 0.020 . 1 . . . . . 46 ILE H . 53091 1 123 . 1 . 1 46 46 ILE CA C 13 59.828 0.3 . 1 . . . . . 46 ILE CA . 53091 1 124 . 1 . 1 46 46 ILE CB C 13 41.219 0.3 . 1 . . . . . 46 ILE CB . 53091 1 125 . 1 . 1 46 46 ILE N N 15 122.100 0.3 . 1 . . . . . 46 ILE N . 53091 1 126 . 1 . 1 47 47 PHE H H 1 8.346 0.020 . 1 . . . . . 47 PHE H . 53091 1 127 . 1 . 1 47 47 PHE CA C 13 57.387 0.3 . 1 . . . . . 47 PHE CA . 53091 1 128 . 1 . 1 47 47 PHE CB C 13 40.943 0.3 . 1 . . . . . 47 PHE CB . 53091 1 129 . 1 . 1 47 47 PHE N N 15 124.940 0.3 . 1 . . . . . 47 PHE N . 53091 1 130 . 1 . 1 48 48 PHE H H 1 9.332 0.020 . 1 . . . . . 48 PHE H . 53091 1 131 . 1 . 1 48 48 PHE CA C 13 57.370 0.3 . 1 . . . . . 48 PHE CA . 53091 1 132 . 1 . 1 48 48 PHE CB C 13 44.165 0.3 . 1 . . . . . 48 PHE CB . 53091 1 133 . 1 . 1 48 48 PHE N N 15 121.689 0.3 . 1 . . . . . 48 PHE N . 53091 1 134 . 1 . 1 49 49 LYS H H 1 8.360 0.020 . 1 . . . . . 49 LYS H . 53091 1 135 . 1 . 1 49 49 LYS CA C 13 55.493 0.3 . 1 . . . . . 49 LYS CA . 53091 1 136 . 1 . 1 49 49 LYS CB C 13 33.449 0.3 . 1 . . . . . 49 LYS CB . 53091 1 137 . 1 . 1 49 49 LYS N N 15 125.126 0.3 . 1 . . . . . 49 LYS N . 53091 1 138 . 1 . 1 50 50 ILE H H 1 8.931 0.020 . 1 . . . . . 50 ILE H . 53091 1 139 . 1 . 1 50 50 ILE CA C 13 59.168 0.3 . 1 . . . . . 50 ILE CA . 53091 1 140 . 1 . 1 50 50 ILE CB C 13 42.734 0.3 . 1 . . . . . 50 ILE CB . 53091 1 141 . 1 . 1 50 50 ILE N N 15 123.163 0.3 . 1 . . . . . 50 ILE N . 53091 1 142 . 1 . 1 51 51 LYS H H 1 8.266 0.020 . 1 . . . . . 51 LYS H . 53091 1 143 . 1 . 1 51 51 LYS CA C 13 57.077 0.3 . 1 . . . . . 51 LYS CA . 53091 1 144 . 1 . 1 51 51 LYS CB C 13 32.650 0.3 . 1 . . . . . 51 LYS CB . 53091 1 145 . 1 . 1 51 51 LYS N N 15 124.620 0.3 . 1 . . . . . 51 LYS N . 53091 1 146 . 1 . 1 52 52 LYS H H 1 8.457 0.020 . 1 . . . . . 52 LYS H . 53091 1 147 . 1 . 1 52 52 LYS CA C 13 59.779 0.3 . 1 . . . . . 52 LYS CA . 53091 1 148 . 1 . 1 52 52 LYS CB C 13 32.072 0.3 . 1 . . . . . 52 LYS CB . 53091 1 149 . 1 . 1 52 52 LYS N N 15 120.242 0.3 . 1 . . . . . 52 LYS N . 53091 1 150 . 1 . 1 53 53 THR H H 1 6.784 0.020 . 1 . . . . . 53 THR H . 53091 1 151 . 1 . 1 53 53 THR CA C 13 60.050 0.3 . 1 . . . . . 53 THR CA . 53091 1 152 . 1 . 1 53 53 THR CB C 13 68.756 0.3 . 1 . . . . . 53 THR CB . 53091 1 153 . 1 . 1 53 53 THR N N 15 101.287 0.3 . 1 . . . . . 53 THR N . 53091 1 154 . 1 . 1 54 54 THR H H 1 7.470 0.020 . 1 . . . . . 54 THR H . 53091 1 155 . 1 . 1 54 54 THR CA C 13 60.950 0.3 . 1 . . . . . 54 THR CA . 53091 1 156 . 1 . 1 54 54 THR CB C 13 70.326 0.3 . 1 . . . . . 54 THR CB . 53091 1 157 . 1 . 1 54 54 THR N N 15 124.060 0.3 . 1 . . . . . 54 THR N . 53091 1 158 . 1 . 1 56 56 LEU H H 1 9.130 0.020 . 1 . . . . . 56 LEU H . 53091 1 159 . 1 . 1 56 56 LEU CA C 13 57.370 0.3 . 1 . . . . . 56 LEU CA . 53091 1 160 . 1 . 1 56 56 LEU CB C 13 41.262 0.3 . 1 . . . . . 56 LEU CB . 53091 1 161 . 1 . 1 56 56 LEU N N 15 124.385 0.3 . 1 . . . . . 56 LEU N . 53091 1 162 . 1 . 1 57 57 ARG H H 1 8.458 0.020 . 1 . . . . . 57 ARG H . 53091 1 163 . 1 . 1 57 57 ARG CA C 13 60.026 0.3 . 1 . . . . . 57 ARG CA . 53091 1 164 . 1 . 1 57 57 ARG N N 15 121.753 0.3 . 1 . . . . . 57 ARG N . 53091 1 165 . 1 . 1 58 58 ARG H H 1 7.768 0.020 . 1 . . . . . 58 ARG H . 53091 1 166 . 1 . 1 58 58 ARG CA C 13 58.728 0.3 . 1 . . . . . 58 ARG CA . 53091 1 167 . 1 . 1 58 58 ARG CB C 13 29.593 0.3 . 1 . . . . . 58 ARG CB . 53091 1 168 . 1 . 1 58 58 ARG N N 15 114.995 0.3 . 1 . . . . . 58 ARG N . 53091 1 169 . 1 . 1 59 59 LEU H H 1 6.996 0.020 . 1 . . . . . 59 LEU H . 53091 1 170 . 1 . 1 59 59 LEU CA C 13 57.569 0.3 . 1 . . . . . 59 LEU CA . 53091 1 171 . 1 . 1 59 59 LEU CB C 13 41.742 0.3 . 1 . . . . . 59 LEU CB . 53091 1 172 . 1 . 1 59 59 LEU N N 15 121.311 0.3 . 1 . . . . . 59 LEU N . 53091 1 173 . 1 . 1 60 60 MET H H 1 7.719 0.020 . 1 . . . . . 60 MET H . 53091 1 174 . 1 . 1 60 60 MET CA C 13 59.152 0.3 . 1 . . . . . 60 MET CA . 53091 1 175 . 1 . 1 60 60 MET CB C 13 33.532 0.3 . 1 . . . . . 60 MET CB . 53091 1 176 . 1 . 1 60 60 MET N N 15 120.343 0.3 . 1 . . . . . 60 MET N . 53091 1 177 . 1 . 1 61 61 GLU H H 1 8.447 0.020 . 1 . . . . . 61 GLU H . 53091 1 178 . 1 . 1 61 61 GLU CA C 13 59.284 0.3 . 1 . . . . . 61 GLU CA . 53091 1 179 . 1 . 1 61 61 GLU CB C 13 29.789 0.3 . 1 . . . . . 61 GLU CB . 53091 1 180 . 1 . 1 61 61 GLU N N 15 118.056 0.3 . 1 . . . . . 61 GLU N . 53091 1 181 . 1 . 1 62 62 ALA H H 1 7.417 0.020 . 1 . . . . . 62 ALA H . 53091 1 182 . 1 . 1 62 62 ALA CA C 13 55.143 0.3 . 1 . . . . . 62 ALA CA . 53091 1 183 . 1 . 1 62 62 ALA CB C 13 18.754 0.3 . 1 . . . . . 62 ALA CB . 53091 1 184 . 1 . 1 62 62 ALA N N 15 121.680 0.3 . 1 . . . . . 62 ALA N . 53091 1 185 . 1 . 1 63 63 PHE H H 1 8.473 0.020 . 1 . . . . . 63 PHE H . 53091 1 186 . 1 . 1 63 63 PHE CA C 13 62.698 0.3 . 1 . . . . . 63 PHE CA . 53091 1 187 . 1 . 1 63 63 PHE CB C 13 39.581 0.3 . 1 . . . . . 63 PHE CB . 53091 1 188 . 1 . 1 63 63 PHE N N 15 119.544 0.3 . 1 . . . . . 63 PHE N . 53091 1 189 . 1 . 1 64 64 ALA H H 1 8.312 0.020 . 1 . . . . . 64 ALA H . 53091 1 190 . 1 . 1 64 64 ALA CA C 13 56.016 0.3 . 1 . . . . . 64 ALA CA . 53091 1 191 . 1 . 1 64 64 ALA CB C 13 17.542 0.3 . 1 . . . . . 64 ALA CB . 53091 1 192 . 1 . 1 64 64 ALA N N 15 121.395 0.3 . 1 . . . . . 64 ALA N . 53091 1 193 . 1 . 1 65 65 LYS H H 1 8.309 0.020 . 1 . . . . . 65 LYS H . 53091 1 194 . 1 . 1 65 65 LYS CA C 13 59.164 0.3 . 1 . . . . . 65 LYS CA . 53091 1 195 . 1 . 1 65 65 LYS CB C 13 32.029 0.3 . 1 . . . . . 65 LYS CB . 53091 1 196 . 1 . 1 65 65 LYS N N 15 117.806 0.3 . 1 . . . . . 65 LYS N . 53091 1 197 . 1 . 1 66 66 ARG H H 1 7.694 0.020 . 1 . . . . . 66 ARG H . 53091 1 198 . 1 . 1 66 66 ARG CA C 13 58.278 0.3 . 1 . . . . . 66 ARG CA . 53091 1 199 . 1 . 1 66 66 ARG CB C 13 29.234 0.3 . 1 . . . . . 66 ARG CB . 53091 1 200 . 1 . 1 66 66 ARG N N 15 120.507 0.3 . 1 . . . . . 66 ARG N . 53091 1 201 . 1 . 1 67 67 GLN H H 1 7.376 0.020 . 1 . . . . . 67 GLN H . 53091 1 202 . 1 . 1 67 67 GLN CA C 13 54.467 0.3 . 1 . . . . . 67 GLN CA . 53091 1 203 . 1 . 1 67 67 GLN CB C 13 28.904 0.3 . 1 . . . . . 67 GLN CB . 53091 1 204 . 1 . 1 67 67 GLN N N 15 114.372 0.3 . 1 . . . . . 67 GLN N . 53091 1 205 . 1 . 1 68 68 GLY H H 1 7.819 0.020 . 1 . . . . . 68 GLY H . 53091 1 206 . 1 . 1 68 68 GLY CA C 13 46.462 0.3 . 1 . . . . . 68 GLY CA . 53091 1 207 . 1 . 1 68 68 GLY N N 15 109.972 0.3 . 1 . . . . . 68 GLY N . 53091 1 208 . 1 . 1 69 69 LYS H H 1 7.869 0.020 . 1 . . . . . 69 LYS H . 53091 1 209 . 1 . 1 69 69 LYS CA C 13 53.576 0.3 . 1 . . . . . 69 LYS CA . 53091 1 210 . 1 . 1 69 69 LYS CB C 13 35.846 0.3 . 1 . . . . . 69 LYS CB . 53091 1 211 . 1 . 1 69 69 LYS N N 15 118.815 0.3 . 1 . . . . . 69 LYS N . 53091 1 212 . 1 . 1 70 70 GLU H H 1 8.322 0.020 . 1 . . . . . 70 GLU H . 53091 1 213 . 1 . 1 70 70 GLU CA C 13 55.424 0.3 . 1 . . . . . 70 GLU CA . 53091 1 214 . 1 . 1 70 70 GLU CB C 13 29.899 0.3 . 1 . . . . . 70 GLU CB . 53091 1 215 . 1 . 1 70 70 GLU N N 15 119.372 0.3 . 1 . . . . . 70 GLU N . 53091 1 216 . 1 . 1 71 71 MET H H 1 9.173 0.020 . 1 . . . . . 71 MET H . 53091 1 217 . 1 . 1 71 71 MET CA C 13 59.846 0.3 . 1 . . . . . 71 MET CA . 53091 1 218 . 1 . 1 71 71 MET CB C 13 33.091 0.3 . 1 . . . . . 71 MET CB . 53091 1 219 . 1 . 1 71 71 MET N N 15 125.261 0.3 . 1 . . . . . 71 MET N . 53091 1 220 . 1 . 1 72 72 ASP H H 1 8.351 0.020 . 1 . . . . . 72 ASP H . 53091 1 221 . 1 . 1 72 72 ASP CA C 13 55.605 0.3 . 1 . . . . . 72 ASP CA . 53091 1 222 . 1 . 1 72 72 ASP CB C 13 39.896 0.3 . 1 . . . . . 72 ASP CB . 53091 1 223 . 1 . 1 72 72 ASP N N 15 114.928 0.3 . 1 . . . . . 72 ASP N . 53091 1 224 . 1 . 1 73 73 SER H H 1 7.821 0.020 . 1 . . . . . 73 SER H . 53091 1 225 . 1 . 1 73 73 SER CA C 13 59.164 0.3 . 1 . . . . . 73 SER CA . 53091 1 226 . 1 . 1 73 73 SER CB C 13 64.195 0.3 . 1 . . . . . 73 SER CB . 53091 1 227 . 1 . 1 73 73 SER N N 15 114.389 0.3 . 1 . . . . . 73 SER N . 53091 1 228 . 1 . 1 74 74 LEU H H 1 7.649 0.020 . 1 . . . . . 74 LEU H . 53091 1 229 . 1 . 1 74 74 LEU CA C 13 53.609 0.3 . 1 . . . . . 74 LEU CA . 53091 1 230 . 1 . 1 74 74 LEU CB C 13 45.792 0.3 . 1 . . . . . 74 LEU CB . 53091 1 231 . 1 . 1 74 74 LEU N N 15 123.900 0.3 . 1 . . . . . 74 LEU N . 53091 1 232 . 1 . 1 75 75 ARG H H 1 8.664 0.020 . 1 . . . . . 75 ARG H . 53091 1 233 . 1 . 1 75 75 ARG CA C 13 54.236 0.3 . 1 . . . . . 75 ARG CA . 53091 1 234 . 1 . 1 75 75 ARG CB C 13 32.556 0.3 . 1 . . . . . 75 ARG CB . 53091 1 235 . 1 . 1 75 75 ARG N N 15 120.374 0.3 . 1 . . . . . 75 ARG N . 53091 1 236 . 1 . 1 76 76 PHE H H 1 8.830 0.020 . 1 . . . . . 76 PHE H . 53091 1 237 . 1 . 1 76 76 PHE CA C 13 56.678 0.3 . 1 . . . . . 76 PHE CA . 53091 1 238 . 1 . 1 76 76 PHE CB C 13 40.409 0.3 . 1 . . . . . 76 PHE CB . 53091 1 239 . 1 . 1 76 76 PHE N N 15 123.117 0.3 . 1 . . . . . 76 PHE N . 53091 1 240 . 1 . 1 77 77 LEU H H 1 9.418 0.020 . 1 . . . . . 77 LEU H . 53091 1 241 . 1 . 1 77 77 LEU CA C 13 53.560 0.3 . 1 . . . . . 77 LEU CA . 53091 1 242 . 1 . 1 77 77 LEU CB C 13 46.110 0.3 . 1 . . . . . 77 LEU CB . 53091 1 243 . 1 . 1 77 77 LEU N N 15 124.337 0.3 . 1 . . . . . 77 LEU N . 53091 1 244 . 1 . 1 78 78 TYR H H 1 8.973 0.020 . 1 . . . . . 78 TYR H . 53091 1 245 . 1 . 1 78 78 TYR CA C 13 56.067 0.3 . 1 . . . . . 78 TYR CA . 53091 1 246 . 1 . 1 78 78 TYR CB C 13 41.101 0.3 . 1 . . . . . 78 TYR CB . 53091 1 247 . 1 . 1 78 78 TYR N N 15 121.864 0.3 . 1 . . . . . 78 TYR N . 53091 1 248 . 1 . 1 79 79 ASP H H 1 8.996 0.020 . 1 . . . . . 79 ASP H . 53091 1 249 . 1 . 1 79 79 ASP CA C 13 54.322 0.3 . 1 . . . . . 79 ASP CA . 53091 1 250 . 1 . 1 79 79 ASP CB C 13 38.600 0.3 . 1 . . . . . 79 ASP CB . 53091 1 251 . 1 . 1 79 79 ASP N N 15 130.385 0.3 . 1 . . . . . 79 ASP N . 53091 1 252 . 1 . 1 80 80 GLY H H 1 8.482 0.020 . 1 . . . . . 80 GLY H . 53091 1 253 . 1 . 1 80 80 GLY CA C 13 45.304 0.3 . 1 . . . . . 80 GLY CA . 53091 1 254 . 1 . 1 80 80 GLY N N 15 102.124 0.3 . 1 . . . . . 80 GLY N . 53091 1 255 . 1 . 1 81 81 ILE H H 1 7.911 0.020 . 1 . . . . . 81 ILE H . 53091 1 256 . 1 . 1 81 81 ILE CA C 13 59.627 0.3 . 1 . . . . . 81 ILE CA . 53091 1 257 . 1 . 1 81 81 ILE CB C 13 39.483 0.3 . 1 . . . . . 81 ILE CB . 53091 1 258 . 1 . 1 81 81 ILE N N 15 122.935 0.3 . 1 . . . . . 81 ILE N . 53091 1 259 . 1 . 1 82 82 ARG H H 1 8.515 0.020 . 1 . . . . . 82 ARG H . 53091 1 260 . 1 . 1 82 82 ARG CA C 13 56.744 0.3 . 1 . . . . . 82 ARG CA . 53091 1 261 . 1 . 1 82 82 ARG CB C 13 29.786 0.3 . 1 . . . . . 82 ARG CB . 53091 1 262 . 1 . 1 82 82 ARG N N 15 127.650 0.3 . 1 . . . . . 82 ARG N . 53091 1 263 . 1 . 1 83 83 ILE H H 1 8.547 0.020 . 1 . . . . . 83 ILE H . 53091 1 264 . 1 . 1 83 83 ILE CA C 13 61.265 0.3 . 1 . . . . . 83 ILE CA . 53091 1 265 . 1 . 1 83 83 ILE CB C 13 39.566 0.3 . 1 . . . . . 83 ILE CB . 53091 1 266 . 1 . 1 83 83 ILE N N 15 126.420 0.3 . 1 . . . . . 83 ILE N . 53091 1 267 . 1 . 1 84 84 GLN H H 1 8.376 0.020 . 1 . . . . . 84 GLN H . 53091 1 268 . 1 . 1 84 84 GLN CA C 13 54.005 0.3 . 1 . . . . . 84 GLN CA . 53091 1 269 . 1 . 1 84 84 GLN CB C 13 30.446 0.3 . 1 . . . . . 84 GLN CB . 53091 1 270 . 1 . 1 84 84 GLN N N 15 123.003 0.3 . 1 . . . . . 84 GLN N . 53091 1 271 . 1 . 1 85 85 ALA H H 1 8.427 0.020 . 1 . . . . . 85 ALA H . 53091 1 272 . 1 . 1 85 85 ALA CA C 13 54.708 0.3 . 1 . . . . . 85 ALA CA . 53091 1 273 . 1 . 1 85 85 ALA CB C 13 18.710 0.3 . 1 . . . . . 85 ALA CB . 53091 1 274 . 1 . 1 85 85 ALA N N 15 122.946 0.3 . 1 . . . . . 85 ALA N . 53091 1 275 . 1 . 1 86 86 ASP H H 1 7.894 0.020 . 1 . . . . . 86 ASP H . 53091 1 276 . 1 . 1 86 86 ASP CA C 13 54.244 0.3 . 1 . . . . . 86 ASP CA . 53091 1 277 . 1 . 1 86 86 ASP CB C 13 40.796 0.3 . 1 . . . . . 86 ASP CB . 53091 1 278 . 1 . 1 86 86 ASP N N 15 111.050 0.3 . 1 . . . . . 86 ASP N . 53091 1 279 . 1 . 1 87 87 GLN H H 1 7.616 0.020 . 1 . . . . . 87 GLN H . 53091 1 280 . 1 . 1 87 87 GLN CA C 13 56.232 0.3 . 1 . . . . . 87 GLN CA . 53091 1 281 . 1 . 1 87 87 GLN CB C 13 30.214 0.3 . 1 . . . . . 87 GLN CB . 53091 1 282 . 1 . 1 87 87 GLN N N 15 119.629 0.3 . 1 . . . . . 87 GLN N . 53091 1 283 . 1 . 1 88 88 THR H H 1 8.795 0.020 . 1 . . . . . 88 THR H . 53091 1 284 . 1 . 1 88 88 THR CA C 13 58.492 0.3 . 1 . . . . . 88 THR CA . 53091 1 285 . 1 . 1 88 88 THR CB C 13 69.209 0.3 . 1 . . . . . 88 THR CB . 53091 1 286 . 1 . 1 88 88 THR N N 15 112.392 0.3 . 1 . . . . . 88 THR N . 53091 1 287 . 1 . 1 90 90 GLU H H 1 7.988 0.020 . 1 . . . . . 90 GLU H . 53091 1 288 . 1 . 1 90 90 GLU CA C 13 58.904 0.3 . 1 . . . . . 90 GLU CA . 53091 1 289 . 1 . 1 90 90 GLU CB C 13 29.371 0.3 . 1 . . . . . 90 GLU CB . 53091 1 290 . 1 . 1 90 90 GLU N N 15 116.548 0.3 . 1 . . . . . 90 GLU N . 53091 1 291 . 1 . 1 91 91 ASP H H 1 7.918 0.020 . 1 . . . . . 91 ASP H . 53091 1 292 . 1 . 1 91 91 ASP CA C 13 57.392 0.3 . 1 . . . . . 91 ASP CA . 53091 1 293 . 1 . 1 91 91 ASP CB C 13 40.943 0.3 . 1 . . . . . 91 ASP CB . 53091 1 294 . 1 . 1 91 91 ASP N N 15 121.607 0.3 . 1 . . . . . 91 ASP N . 53091 1 295 . 1 . 1 92 92 LEU H H 1 6.940 0.020 . 1 . . . . . 92 LEU H . 53091 1 296 . 1 . 1 92 92 LEU CA C 13 54.026 0.3 . 1 . . . . . 92 LEU CA . 53091 1 297 . 1 . 1 92 92 LEU CB C 13 42.970 0.3 . 1 . . . . . 92 LEU CB . 53091 1 298 . 1 . 1 92 92 LEU N N 15 117.532 0.3 . 1 . . . . . 92 LEU N . 53091 1 299 . 1 . 1 93 93 ASP H H 1 7.764 0.020 . 1 . . . . . 93 ASP H . 53091 1 300 . 1 . 1 93 93 ASP CA C 13 55.127 0.3 . 1 . . . . . 93 ASP CA . 53091 1 301 . 1 . 1 93 93 ASP CB C 13 39.593 0.3 . 1 . . . . . 93 ASP CB . 53091 1 302 . 1 . 1 93 93 ASP N N 15 118.446 0.3 . 1 . . . . . 93 ASP N . 53091 1 303 . 1 . 1 94 94 MET H H 1 7.433 0.020 . 1 . . . . . 94 MET H . 53091 1 304 . 1 . 1 94 94 MET CA C 13 57.354 0.3 . 1 . . . . . 94 MET CA . 53091 1 305 . 1 . 1 94 94 MET CB C 13 34.772 0.3 . 1 . . . . . 94 MET CB . 53091 1 306 . 1 . 1 94 94 MET N N 15 115.379 0.3 . 1 . . . . . 94 MET N . 53091 1 307 . 1 . 1 95 95 GLU H H 1 8.709 0.020 . 1 . . . . . 95 GLU H . 53091 1 308 . 1 . 1 95 95 GLU CA C 13 53.824 0.3 . 1 . . . . . 95 GLU CA . 53091 1 309 . 1 . 1 95 95 GLU CB C 13 33.422 0.3 . 1 . . . . . 95 GLU CB . 53091 1 310 . 1 . 1 95 95 GLU N N 15 120.848 0.3 . 1 . . . . . 95 GLU N . 53091 1 311 . 1 . 1 96 96 ASP H H 1 8.325 0.020 . 1 . . . . . 96 ASP H . 53091 1 312 . 1 . 1 96 96 ASP CA C 13 56.506 0.3 . 1 . . . . . 96 ASP CA . 53091 1 313 . 1 . 1 96 96 ASP CB C 13 41.764 0.3 . 1 . . . . . 96 ASP CB . 53091 1 314 . 1 . 1 96 96 ASP N N 15 118.807 0.3 . 1 . . . . . 96 ASP N . 53091 1 315 . 1 . 1 97 97 ASN H H 1 9.609 0.020 . 1 . . . . . 97 ASN H . 53091 1 316 . 1 . 1 97 97 ASN CA C 13 55.457 0.3 . 1 . . . . . 97 ASN CA . 53091 1 317 . 1 . 1 97 97 ASN CB C 13 36.936 0.3 . 1 . . . . . 97 ASN CB . 53091 1 318 . 1 . 1 97 97 ASN N N 15 117.509 0.3 . 1 . . . . . 97 ASN N . 53091 1 319 . 1 . 1 98 98 ASP H H 1 7.914 0.020 . 1 . . . . . 98 ASP H . 53091 1 320 . 1 . 1 98 98 ASP CA C 13 55.374 0.3 . 1 . . . . . 98 ASP CA . 53091 1 321 . 1 . 1 98 98 ASP CB C 13 42.761 0.3 . 1 . . . . . 98 ASP CB . 53091 1 322 . 1 . 1 98 98 ASP N N 15 121.212 0.3 . 1 . . . . . 98 ASP N . 53091 1 323 . 1 . 1 99 99 ILE H H 1 8.049 0.020 . 1 . . . . . 99 ILE H . 53091 1 324 . 1 . 1 99 99 ILE CA C 13 59.831 0.3 . 1 . . . . . 99 ILE CA . 53091 1 325 . 1 . 1 99 99 ILE CB C 13 41.571 0.3 . 1 . . . . . 99 ILE CB . 53091 1 326 . 1 . 1 99 99 ILE N N 15 116.719 0.3 . 1 . . . . . 99 ILE N . 53091 1 327 . 1 . 1 100 100 ILE H H 1 9.092 0.020 . 1 . . . . . 100 ILE H . 53091 1 328 . 1 . 1 100 100 ILE CA C 13 59.812 0.3 . 1 . . . . . 100 ILE CA . 53091 1 329 . 1 . 1 100 100 ILE CB C 13 40.713 0.3 . 1 . . . . . 100 ILE CB . 53091 1 330 . 1 . 1 100 100 ILE N N 15 127.881 0.3 . 1 . . . . . 100 ILE N . 53091 1 331 . 1 . 1 101 101 GLU H H 1 8.942 0.020 . 1 . . . . . 101 GLU H . 53091 1 332 . 1 . 1 101 101 GLU CA C 13 54.612 0.3 . 1 . . . . . 101 GLU CA . 53091 1 333 . 1 . 1 101 101 GLU CB C 13 31.961 0.3 . 1 . . . . . 101 GLU CB . 53091 1 334 . 1 . 1 101 101 GLU N N 15 126.388 0.3 . 1 . . . . . 101 GLU N . 53091 1 335 . 1 . 1 102 102 ALA H H 1 8.307 0.020 . 1 . . . . . 102 ALA H . 53091 1 336 . 1 . 1 102 102 ALA CA C 13 49.777 0.3 . 1 . . . . . 102 ALA CA . 53091 1 337 . 1 . 1 102 102 ALA CB C 13 21.399 0.3 . 1 . . . . . 102 ALA CB . 53091 1 338 . 1 . 1 102 102 ALA N N 15 126.624 0.3 . 1 . . . . . 102 ALA N . 53091 1 339 . 1 . 1 103 103 HIS H H 1 8.705 0.020 . 1 . . . . . 103 HIS H . 53091 1 340 . 1 . 1 103 103 HIS CA C 13 53.592 0.3 . 1 . . . . . 103 HIS CA . 53091 1 341 . 1 . 1 103 103 HIS CB C 13 31.878 0.3 . 1 . . . . . 103 HIS CB . 53091 1 342 . 1 . 1 103 103 HIS N N 15 121.211 0.3 . 1 . . . . . 103 HIS N . 53091 1 343 . 1 . 1 104 104 ARG H H 1 8.649 0.020 . 1 . . . . . 104 ARG H . 53091 1 344 . 1 . 1 104 104 ARG CA C 13 56.471 0.3 . 1 . . . . . 104 ARG CA . 53091 1 345 . 1 . 1 104 104 ARG CB C 13 30.502 0.3 . 1 . . . . . 104 ARG CB . 53091 1 346 . 1 . 1 104 104 ARG N N 15 122.754 0.3 . 1 . . . . . 104 ARG N . 53091 1 347 . 1 . 1 105 105 GLU H H 1 8.295 0.020 . 1 . . . . . 105 GLU H . 53091 1 348 . 1 . 1 105 105 GLU CA C 13 56.249 0.3 . 1 . . . . . 105 GLU CA . 53091 1 349 . 1 . 1 105 105 GLU CB C 13 30.309 0.3 . 1 . . . . . 105 GLU CB . 53091 1 350 . 1 . 1 105 105 GLU N N 15 125.042 0.3 . 1 . . . . . 105 GLU N . 53091 1 351 . 1 . 1 106 106 GLN H H 1 8.510 0.020 . 1 . . . . . 106 GLN H . 53091 1 352 . 1 . 1 106 106 GLN CA C 13 55.556 0.3 . 1 . . . . . 106 GLN CA . 53091 1 353 . 1 . 1 106 106 GLN CB C 13 29.427 0.3 . 1 . . . . . 106 GLN CB . 53091 1 354 . 1 . 1 106 106 GLN N N 15 123.799 0.3 . 1 . . . . . 106 GLN N . 53091 1 355 . 1 . 1 107 107 ILE H H 1 8.225 0.020 . 1 . . . . . 107 ILE H . 53091 1 356 . 1 . 1 107 107 ILE CA C 13 61.265 0.3 . 1 . . . . . 107 ILE CA . 53091 1 357 . 1 . 1 107 107 ILE CB C 13 38.629 0.3 . 1 . . . . . 107 ILE CB . 53091 1 358 . 1 . 1 107 107 ILE N N 15 123.937 0.3 . 1 . . . . . 107 ILE N . 53091 1 359 . 1 . 1 108 108 GLY H H 1 8.457 0.020 . 1 . . . . . 108 GLY H . 53091 1 360 . 1 . 1 108 108 GLY CA C 13 45.147 0.3 . 1 . . . . . 108 GLY CA . 53091 1 361 . 1 . 1 108 108 GLY N N 15 113.914 0.3 . 1 . . . . . 108 GLY N . 53091 1 362 . 1 . 1 109 109 GLY H H 1 8.188 0.020 . 1 . . . . . 109 GLY H . 53091 1 363 . 1 . 1 109 109 GLY CA C 13 45.372 0.3 . 1 . . . . . 109 GLY CA . 53091 1 364 . 1 . 1 109 109 GLY N N 15 109.547 0.3 . 1 . . . . . 109 GLY N . 53091 1 365 . 1 . 1 110 110 CYS H H 1 7.816 0.020 . 1 . . . . . 110 CYS H . 53091 1 366 . 1 . 1 110 110 CYS CA C 13 59.383 0.3 . 1 . . . . . 110 CYS CA . 53091 1 367 . 1 . 1 110 110 CYS CB C 13 28.959 0.3 . 1 . . . . . 110 CYS CB . 53091 1 368 . 1 . 1 110 110 CYS N N 15 123.255 0.3 . 1 . . . . . 110 CYS N . 53091 1 stop_ save_