data_50142 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50142 _Entry.Title ; Nb-SUMO1 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-12-30 _Entry.Accession_date 2019-12-30 _Entry.Last_release_date 2020-01-02 _Entry.Original_release_date 2020-01-02 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.6.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.2.1.31 _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 'Backbone Chemical shift assignment of SUMO1 from Nicotiana benthamiana' _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 'Kiran Sankar' Chatterjee . . . . 50142 2 Ranabir Das . . . . 50142 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'National Center for Biological Sciences' . 50142 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50142 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 251 50142 '15N chemical shifts' 86 50142 '1H chemical shifts' 86 50142 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2020-09-03 2019-12-30 update BMRB 'update entry citation' 50142 1 . . 2020-08-14 2019-12-30 original author 'original release' 50142 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50142 _Citation.ID 1 _Citation.Name Citation_Nb-SUMO1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 32867776 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Stability of Begomoviral pathogenicity determinant betaC1 is modulated by mutually antagonistic SUMOylation and SIM interactions ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'BMC Biol.' _Citation.Journal_name_full 'BMC biology' _Citation.Journal_volume 18 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1741-7007 _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 110 _Citation.Page_last 110 _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 Ashwin Nair A. . . . 50142 1 2 'Kiran Sankar' Chatterjee K. S. . . 50142 1 3 Vikram Jha V. . . . 50142 1 4 Ranabir Das R. . . . 50142 1 5 P Shivaprasad P. V. . . 50142 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50142 _Assembly.ID 1 _Assembly.Name 'Nb-SUMO1 monomer' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _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 'Nb-SUMO1 monomer' 1 $entity_1 . . yes native no no . . . 50142 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50142 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Nb-SUMO1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MHHHHHHLEVLFQGPLGSML QTEEDKKPSGDQAAHINLKV KGQDGNEVFFRIKRSTQLKK LMNAYCDRQSVDFNSIAFLF DGRRLRAEQTPDELEMEDGD EIDAMLHQTGGSTV ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq ; -17,M -16,H -15,H ...... 94,S 95,T 96,V ; _Entity.Polymer_author_seq_details ; HIS tagged SUMO1 sequence from Nicotiana benthamiana. Residues -16 to -11 represent HIS tag followed by (-10 to 0) enzymatic cleavage site. ; _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 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 -17 MET . 50142 1 2 -16 HIS . 50142 1 3 -15 HIS . 50142 1 4 -14 HIS . 50142 1 5 -13 HIS . 50142 1 6 -12 HIS . 50142 1 7 -11 HIS . 50142 1 8 -10 LEU . 50142 1 9 -9 GLU . 50142 1 10 -8 VAL . 50142 1 11 -7 LEU . 50142 1 12 -6 PHE . 50142 1 13 -5 GLN . 50142 1 14 -4 GLY . 50142 1 15 -3 PRO . 50142 1 16 -2 LEU . 50142 1 17 -1 GLY . 50142 1 18 0 SER . 50142 1 19 1 MET . 50142 1 20 2 LEU . 50142 1 21 3 GLN . 50142 1 22 4 THR . 50142 1 23 5 GLU . 50142 1 24 6 GLU . 50142 1 25 7 ASP . 50142 1 26 8 LYS . 50142 1 27 9 LYS . 50142 1 28 10 PRO . 50142 1 29 11 SER . 50142 1 30 12 GLY . 50142 1 31 13 ASP . 50142 1 32 14 GLN . 50142 1 33 15 ALA . 50142 1 34 16 ALA . 50142 1 35 17 HIS . 50142 1 36 18 ILE . 50142 1 37 19 ASN . 50142 1 38 20 LEU . 50142 1 39 21 LYS . 50142 1 40 22 VAL . 50142 1 41 23 LYS . 50142 1 42 24 GLY . 50142 1 43 25 GLN . 50142 1 44 26 ASP . 50142 1 45 27 GLY . 50142 1 46 28 ASN . 50142 1 47 29 GLU . 50142 1 48 30 VAL . 50142 1 49 31 PHE . 50142 1 50 32 PHE . 50142 1 51 33 ARG . 50142 1 52 34 ILE . 50142 1 53 35 LYS . 50142 1 54 36 ARG . 50142 1 55 37 SER . 50142 1 56 38 THR . 50142 1 57 39 GLN . 50142 1 58 40 LEU . 50142 1 59 41 LYS . 50142 1 60 42 LYS . 50142 1 61 43 LEU . 50142 1 62 44 MET . 50142 1 63 45 ASN . 50142 1 64 46 ALA . 50142 1 65 47 TYR . 50142 1 66 48 CYS . 50142 1 67 49 ASP . 50142 1 68 50 ARG . 50142 1 69 51 GLN . 50142 1 70 52 SER . 50142 1 71 53 VAL . 50142 1 72 54 ASP . 50142 1 73 55 PHE . 50142 1 74 56 ASN . 50142 1 75 57 SER . 50142 1 76 58 ILE . 50142 1 77 59 ALA . 50142 1 78 60 PHE . 50142 1 79 61 LEU . 50142 1 80 62 PHE . 50142 1 81 63 ASP . 50142 1 82 64 GLY . 50142 1 83 65 ARG . 50142 1 84 66 ARG . 50142 1 85 67 LEU . 50142 1 86 68 ARG . 50142 1 87 69 ALA . 50142 1 88 70 GLU . 50142 1 89 71 GLN . 50142 1 90 72 THR . 50142 1 91 73 PRO . 50142 1 92 74 ASP . 50142 1 93 75 GLU . 50142 1 94 76 LEU . 50142 1 95 77 GLU . 50142 1 96 78 MET . 50142 1 97 79 GLU . 50142 1 98 80 ASP . 50142 1 99 81 GLY . 50142 1 100 82 ASP . 50142 1 101 83 GLU . 50142 1 102 84 ILE . 50142 1 103 85 ASP . 50142 1 104 86 ALA . 50142 1 105 87 MET . 50142 1 106 88 LEU . 50142 1 107 89 HIS . 50142 1 108 90 GLN . 50142 1 109 91 THR . 50142 1 110 92 GLY . 50142 1 111 93 GLY . 50142 1 112 94 SER . 50142 1 113 95 THR . 50142 1 114 96 VAL . 50142 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 50142 1 . HIS 2 2 50142 1 . HIS 3 3 50142 1 . HIS 4 4 50142 1 . HIS 5 5 50142 1 . HIS 6 6 50142 1 . HIS 7 7 50142 1 . LEU 8 8 50142 1 . GLU 9 9 50142 1 . VAL 10 10 50142 1 . LEU 11 11 50142 1 . PHE 12 12 50142 1 . GLN 13 13 50142 1 . GLY 14 14 50142 1 . PRO 15 15 50142 1 . LEU 16 16 50142 1 . GLY 17 17 50142 1 . SER 18 18 50142 1 . MET 19 19 50142 1 . LEU 20 20 50142 1 . GLN 21 21 50142 1 . THR 22 22 50142 1 . GLU 23 23 50142 1 . GLU 24 24 50142 1 . ASP 25 25 50142 1 . LYS 26 26 50142 1 . LYS 27 27 50142 1 . PRO 28 28 50142 1 . SER 29 29 50142 1 . GLY 30 30 50142 1 . ASP 31 31 50142 1 . GLN 32 32 50142 1 . ALA 33 33 50142 1 . ALA 34 34 50142 1 . HIS 35 35 50142 1 . ILE 36 36 50142 1 . ASN 37 37 50142 1 . LEU 38 38 50142 1 . LYS 39 39 50142 1 . VAL 40 40 50142 1 . LYS 41 41 50142 1 . GLY 42 42 50142 1 . GLN 43 43 50142 1 . ASP 44 44 50142 1 . GLY 45 45 50142 1 . ASN 46 46 50142 1 . GLU 47 47 50142 1 . VAL 48 48 50142 1 . PHE 49 49 50142 1 . PHE 50 50 50142 1 . ARG 51 51 50142 1 . ILE 52 52 50142 1 . LYS 53 53 50142 1 . ARG 54 54 50142 1 . SER 55 55 50142 1 . THR 56 56 50142 1 . GLN 57 57 50142 1 . LEU 58 58 50142 1 . LYS 59 59 50142 1 . LYS 60 60 50142 1 . LEU 61 61 50142 1 . MET 62 62 50142 1 . ASN 63 63 50142 1 . ALA 64 64 50142 1 . TYR 65 65 50142 1 . CYS 66 66 50142 1 . ASP 67 67 50142 1 . ARG 68 68 50142 1 . GLN 69 69 50142 1 . SER 70 70 50142 1 . VAL 71 71 50142 1 . ASP 72 72 50142 1 . PHE 73 73 50142 1 . ASN 74 74 50142 1 . SER 75 75 50142 1 . ILE 76 76 50142 1 . ALA 77 77 50142 1 . PHE 78 78 50142 1 . LEU 79 79 50142 1 . PHE 80 80 50142 1 . ASP 81 81 50142 1 . GLY 82 82 50142 1 . ARG 83 83 50142 1 . ARG 84 84 50142 1 . LEU 85 85 50142 1 . ARG 86 86 50142 1 . ALA 87 87 50142 1 . GLU 88 88 50142 1 . GLN 89 89 50142 1 . THR 90 90 50142 1 . PRO 91 91 50142 1 . ASP 92 92 50142 1 . GLU 93 93 50142 1 . LEU 94 94 50142 1 . GLU 95 95 50142 1 . MET 96 96 50142 1 . GLU 97 97 50142 1 . ASP 98 98 50142 1 . GLY 99 99 50142 1 . ASP 100 100 50142 1 . GLU 101 101 50142 1 . ILE 102 102 50142 1 . ASP 103 103 50142 1 . ALA 104 104 50142 1 . MET 105 105 50142 1 . LEU 106 106 50142 1 . HIS 107 107 50142 1 . GLN 108 108 50142 1 . THR 109 109 50142 1 . GLY 110 110 50142 1 . GLY 111 111 50142 1 . SER 112 112 50142 1 . THR 113 113 50142 1 . VAL 114 114 50142 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 50142 _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 . 4100 organism . 'Nicotiana benthamiana' . . . Eukaryota Viridiplantae Nicotiana benthamiana . . . . . . . . . . . . . 50142 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 50142 _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' . . . . . 'BL21 DE3' . . plasmid . . pET-22b . . . 50142 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50142 _Sample.ID 1 _Sample.Name Nb-SUMO1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _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 entity_1 '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 1.1 1 1.2 mM . . . . 50142 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 50142 _Sample_condition_list.ID 1 _Sample_condition_list.Name Nb-SUMO1-Sample _Sample_condition_list.Details 'Sample was made in PBS, pH 7.4.' 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' 0.162 . M 50142 1 pH 7.4 . pH 50142 1 pressure 1 . atm 50142 1 temperature 298 . K 50142 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50142 _Software.ID 1 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bahrami, Markley, Assadi, and Eghbalnia' . . 50142 1 'Bruker Biospin' . . 50142 1 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 50142 1 Goddard . . 50142 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID PINE 'chemical shift assignment' 50142 1 TOPSPIN collection 50142 1 SPARKY 'peak picking' 50142 1 'NMRPipe, NMRDraw' processing 50142 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 50142 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker Avance III HD' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 50142 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50142 1 2 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50142 1 3 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50142 1 4 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50142 1 5 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50142 1 6 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50142 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 50142 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name NB-SUMO1reference _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 4.773 na indirect 0.25 . . . . . 50142 1 H 1 water protons . . . . ppm 4.773 internal direct 1 . . . . . 50142 1 N 15 water protons . . . . ppm 4.773 na indirect 0.10 . . . . . 50142 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 50142 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name "1H, 15N, CA, CB and C' chemical shift of Nb-SUMO1" _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 HSQC' . . . 50142 1 2 '3D HNCA' . . . 50142 1 3 '3D HN(CO)CA' . . . 50142 1 4 '3D CBCA(CO)NH' . . . 50142 1 5 '3D HNCACB' . . . 50142 1 6 '3D HNCO' . . . 50142 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 . . 50142 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 19 19 MET C C 13 176.014 0.20 0.971 1 . . . . . 1 MET C . 50142 1 2 . 1 . 1 19 19 MET CA C 13 55.690 0.20 1.000 1 . . . . . 1 MET CA . 50142 1 3 . 1 . 1 19 19 MET CB C 13 32.800 0.20 0.832 1 . . . . . 1 MET CB . 50142 1 4 . 1 . 1 20 20 LEU H H 1 8.187 0.02 0.971 1 . . . . . 2 LEU H . 50142 1 5 . 1 . 1 20 20 LEU CA C 13 55.225 0.20 1.000 1 . . . . . 2 LEU CA . 50142 1 6 . 1 . 1 20 20 LEU CB C 13 42.390 0.20 1.000 1 . . . . . 2 LEU CB . 50142 1 7 . 1 . 1 20 20 LEU N N 15 122.923 0.20 0.971 1 . . . . . 2 LEU N . 50142 1 8 . 1 . 1 21 21 GLN H H 1 8.378 0.02 1.000 1 . . . . . 3 GLN H . 50142 1 9 . 1 . 1 21 21 GLN C C 13 176.066 0.20 1.000 1 . . . . . 3 GLN C . 50142 1 10 . 1 . 1 21 21 GLN CA C 13 55.874 0.20 1.000 1 . . . . . 3 GLN CA . 50142 1 11 . 1 . 1 21 21 GLN CB C 13 29.589 0.20 1.000 1 . . . . . 3 GLN CB . 50142 1 12 . 1 . 1 21 21 GLN N N 15 121.561 0.20 1.000 1 . . . . . 3 GLN N . 50142 1 13 . 1 . 1 22 22 THR H H 1 8.270 0.02 1.000 1 . . . . . 4 THR H . 50142 1 14 . 1 . 1 22 22 THR C C 13 174.719 0.20 1.000 1 . . . . . 4 THR C . 50142 1 15 . 1 . 1 22 22 THR CA C 13 61.799 0.20 1.000 1 . . . . . 4 THR CA . 50142 1 16 . 1 . 1 22 22 THR CB C 13 70.080 0.20 1.000 1 . . . . . 4 THR CB . 50142 1 17 . 1 . 1 22 22 THR N N 15 115.206 0.20 1.000 1 . . . . . 4 THR N . 50142 1 18 . 1 . 1 23 23 GLU H H 1 8.486 0.02 1.000 1 . . . . . 5 GLU H . 50142 1 19 . 1 . 1 23 23 GLU C C 13 176.875 0.20 0.524 1 . . . . . 5 GLU C . 50142 1 20 . 1 . 1 23 23 GLU CA C 13 56.863 0.20 1.000 1 . . . . . 5 GLU CA . 50142 1 21 . 1 . 1 23 23 GLU CB C 13 30.188 0.20 1.000 1 . . . . . 5 GLU CB . 50142 1 22 . 1 . 1 23 23 GLU N N 15 122.529 0.20 1.000 1 . . . . . 5 GLU N . 50142 1 23 . 1 . 1 24 24 GLU H H 1 8.424 0.02 0.524 1 . . . . . 6 GLU H . 50142 1 24 . 1 . 1 24 24 GLU C C 13 175.790 0.20 0.524 1 . . . . . 6 GLU C . 50142 1 25 . 1 . 1 24 24 GLU CA C 13 62.380 0.20 1.000 1 . . . . . 6 GLU CA . 50142 1 26 . 1 . 1 24 24 GLU CB C 13 32.581 0.20 1.000 1 . . . . . 6 GLU CB . 50142 1 27 . 1 . 1 24 24 GLU N N 15 121.541 0.20 0.524 1 . . . . . 6 GLU N . 50142 1 28 . 1 . 1 25 25 ASP H H 1 8.218 0.02 0.524 1 . . . . . 7 ASP H . 50142 1 29 . 1 . 1 25 25 ASP C C 13 176.135 0.20 0.524 1 . . . . . 7 ASP C . 50142 1 30 . 1 . 1 25 25 ASP CA C 13 54.620 0.20 1.000 1 . . . . . 7 ASP CA . 50142 1 31 . 1 . 1 25 25 ASP CB C 13 40.948 0.20 0.862 1 . . . . . 7 ASP CB . 50142 1 32 . 1 . 1 25 25 ASP N N 15 125.420 0.20 0.524 1 . . . . . 7 ASP N . 50142 1 33 . 1 . 1 26 26 LYS H H 1 8.023 0.02 0.524 1 . . . . . 8 LYS H . 50142 1 34 . 1 . 1 26 26 LYS C C 13 175.541 0.20 0.523 1 . . . . . 8 LYS C . 50142 1 35 . 1 . 1 26 26 LYS CA C 13 55.456 0.20 1.000 1 . . . . . 8 LYS CA . 50142 1 36 . 1 . 1 26 26 LYS CB C 13 30.019 0.20 1.000 1 . . . . . 8 LYS CB . 50142 1 37 . 1 . 1 26 26 LYS N N 15 120.940 0.20 0.524 1 . . . . . 8 LYS N . 50142 1 38 . 1 . 1 27 27 LYS H H 1 7.836 0.02 0.523 1 . . . . . 9 LYS H . 50142 1 39 . 1 . 1 27 27 LYS CA C 13 54.300 0.20 0.541 1 . . . . . 9 LYS CA . 50142 1 40 . 1 . 1 27 27 LYS N N 15 109.905 0.20 0.523 1 . . . . . 9 LYS N . 50142 1 41 . 1 . 1 28 28 PRO C C 13 178.788 0.20 1.000 1 . . . . . 10 PRO C . 50142 1 42 . 1 . 1 28 28 PRO CA C 13 65.696 0.20 1.000 1 . . . . . 10 PRO CA . 50142 1 43 . 1 . 1 28 28 PRO CB C 13 32.631 0.20 1.000 1 . . . . . 10 PRO CB . 50142 1 44 . 1 . 1 29 29 SER H H 1 7.912 0.02 1.000 1 . . . . . 11 SER H . 50142 1 45 . 1 . 1 29 29 SER CA C 13 57.281 0.20 1.000 1 . . . . . 11 SER CA . 50142 1 46 . 1 . 1 29 29 SER CB C 13 63.800 0.20 0.118 1 . . . . . 11 SER CB . 50142 1 47 . 1 . 1 29 29 SER N N 15 114.400 0.20 1.000 1 . . . . . 11 SER N . 50142 1 48 . 1 . 1 30 30 GLY H H 1 7.634 0.02 1.000 1 . . . . . 12 GLY H . 50142 1 49 . 1 . 1 30 30 GLY CA C 13 45.200 0.20 0.132 1 . . . . . 12 GLY CA . 50142 1 50 . 1 . 1 30 30 GLY N N 15 115.911 0.20 1.000 1 . . . . . 12 GLY N . 50142 1 51 . 1 . 1 31 31 ASP H H 1 8.299 0.02 1.000 1 . . . . . 13 ASP H . 50142 1 52 . 1 . 1 31 31 ASP C C 13 175.306 0.20 0.524 1 . . . . . 13 ASP C . 50142 1 53 . 1 . 1 31 31 ASP CA C 13 54.539 0.20 0.674 1 . . . . . 13 ASP CA . 50142 1 54 . 1 . 1 31 31 ASP CB C 13 40.900 0.20 1.000 1 . . . . . 13 ASP CB . 50142 1 55 . 1 . 1 31 31 ASP N N 15 120.750 0.20 1.000 1 . . . . . 13 ASP N . 50142 1 56 . 1 . 1 32 32 GLN H H 1 8.752 0.02 0.524 1 . . . . . 14 GLN H . 50142 1 57 . 1 . 1 32 32 GLN C C 13 176.364 0.20 0.524 1 . . . . . 14 GLN C . 50142 1 58 . 1 . 1 32 32 GLN CA C 13 56.095 0.20 1.000 1 . . . . . 14 GLN CA . 50142 1 59 . 1 . 1 32 32 GLN CB C 13 32.789 0.20 1.000 1 . . . . . 14 GLN CB . 50142 1 60 . 1 . 1 32 32 GLN N N 15 124.025 0.20 0.524 1 . . . . . 14 GLN N . 50142 1 61 . 1 . 1 33 33 ALA H H 1 8.211 0.02 0.524 1 . . . . . 15 ALA H . 50142 1 62 . 1 . 1 33 33 ALA C C 13 177.316 0.20 1.000 1 . . . . . 15 ALA C . 50142 1 63 . 1 . 1 33 33 ALA CA C 13 56.352 0.20 1.000 1 . . . . . 15 ALA CA . 50142 1 64 . 1 . 1 33 33 ALA CB C 13 28.999 0.20 1.000 1 . . . . . 15 ALA CB . 50142 1 65 . 1 . 1 33 33 ALA N N 15 123.457 0.20 0.524 1 . . . . . 15 ALA N . 50142 1 66 . 1 . 1 34 34 ALA H H 1 8.240 0.02 1.000 1 . . . . . 16 ALA H . 50142 1 67 . 1 . 1 34 34 ALA C C 13 177.311 0.20 1.000 1 . . . . . 16 ALA C . 50142 1 68 . 1 . 1 34 34 ALA CA C 13 52.653 0.20 1.000 1 . . . . . 16 ALA CA . 50142 1 69 . 1 . 1 34 34 ALA CB C 13 19.436 0.20 1.000 1 . . . . . 16 ALA CB . 50142 1 70 . 1 . 1 34 34 ALA N N 15 123.542 0.20 1.000 1 . . . . . 16 ALA N . 50142 1 71 . 1 . 1 35 35 HIS H H 1 8.227 0.02 1.000 1 . . . . . 17 HIS H . 50142 1 72 . 1 . 1 35 35 HIS C C 13 174.324 0.20 1.000 1 . . . . . 17 HIS C . 50142 1 73 . 1 . 1 35 35 HIS CA C 13 56.409 0.20 1.000 1 . . . . . 17 HIS CA . 50142 1 74 . 1 . 1 35 35 HIS CB C 13 32.698 0.20 1.000 1 . . . . . 17 HIS CB . 50142 1 75 . 1 . 1 35 35 HIS N N 15 118.034 0.20 1.000 1 . . . . . 17 HIS N . 50142 1 76 . 1 . 1 36 36 ILE H H 1 9.265 0.02 1.000 1 . . . . . 18 ILE H . 50142 1 77 . 1 . 1 36 36 ILE C C 13 172.181 0.20 1.000 1 . . . . . 18 ILE C . 50142 1 78 . 1 . 1 36 36 ILE CA C 13 59.483 0.20 1.000 1 . . . . . 18 ILE CA . 50142 1 79 . 1 . 1 36 36 ILE CB C 13 42.302 0.20 1.000 1 . . . . . 18 ILE CB . 50142 1 80 . 1 . 1 36 36 ILE N N 15 117.867 0.20 1.000 1 . . . . . 18 ILE N . 50142 1 81 . 1 . 1 37 37 ASN H H 1 8.786 0.02 1.000 1 . . . . . 19 ASN H . 50142 1 82 . 1 . 1 37 37 ASN C C 13 174.629 0.20 1.000 1 . . . . . 19 ASN C . 50142 1 83 . 1 . 1 37 37 ASN CA C 13 52.130 0.20 1.000 1 . . . . . 19 ASN CA . 50142 1 84 . 1 . 1 37 37 ASN CB C 13 39.920 0.20 1.000 1 . . . . . 19 ASN CB . 50142 1 85 . 1 . 1 37 37 ASN N N 15 123.434 0.20 1.000 1 . . . . . 19 ASN N . 50142 1 86 . 1 . 1 38 38 LEU H H 1 9.114 0.02 1.000 1 . . . . . 20 LEU H . 50142 1 87 . 1 . 1 38 38 LEU C C 13 174.890 0.20 1.000 1 . . . . . 20 LEU C . 50142 1 88 . 1 . 1 38 38 LEU CA C 13 53.139 0.20 1.000 1 . . . . . 20 LEU CA . 50142 1 89 . 1 . 1 38 38 LEU CB C 13 47.220 0.20 1.000 1 . . . . . 20 LEU CB . 50142 1 90 . 1 . 1 38 38 LEU N N 15 123.636 0.20 1.000 1 . . . . . 20 LEU N . 50142 1 91 . 1 . 1 39 39 LYS H H 1 8.341 0.02 1.000 1 . . . . . 21 LYS H . 50142 1 92 . 1 . 1 39 39 LYS C C 13 174.793 0.20 1.000 1 . . . . . 21 LYS C . 50142 1 93 . 1 . 1 39 39 LYS CA C 13 54.299 0.20 1.000 1 . . . . . 21 LYS CA . 50142 1 94 . 1 . 1 39 39 LYS CB C 13 35.487 0.20 1.000 1 . . . . . 21 LYS CB . 50142 1 95 . 1 . 1 39 39 LYS N N 15 121.191 0.20 1.000 1 . . . . . 21 LYS N . 50142 1 96 . 1 . 1 40 40 VAL H H 1 9.217 0.02 1.000 1 . . . . . 22 VAL H . 50142 1 97 . 1 . 1 40 40 VAL C C 13 175.014 0.20 1.000 1 . . . . . 22 VAL C . 50142 1 98 . 1 . 1 40 40 VAL CA C 13 60.650 0.20 1.000 1 . . . . . 22 VAL CA . 50142 1 99 . 1 . 1 40 40 VAL CB C 13 32.752 0.20 1.000 1 . . . . . 22 VAL CB . 50142 1 100 . 1 . 1 40 40 VAL N N 15 124.784 0.20 1.000 1 . . . . . 22 VAL N . 50142 1 101 . 1 . 1 41 41 LYS H H 1 9.160 0.02 1.000 1 . . . . . 23 LYS H . 50142 1 102 . 1 . 1 41 41 LYS C C 13 176.388 0.20 1.000 1 . . . . . 23 LYS C . 50142 1 103 . 1 . 1 41 41 LYS CA C 13 54.743 0.20 1.000 1 . . . . . 23 LYS CA . 50142 1 104 . 1 . 1 41 41 LYS CB C 13 34.452 0.20 1.000 1 . . . . . 23 LYS CB . 50142 1 105 . 1 . 1 41 41 LYS N N 15 128.113 0.20 1.000 1 . . . . . 23 LYS N . 50142 1 106 . 1 . 1 42 42 GLY H H 1 8.626 0.02 1.000 1 . . . . . 24 GLY H . 50142 1 107 . 1 . 1 42 42 GLY CA C 13 44.350 0.20 1.000 1 . . . . . 24 GLY CA . 50142 1 108 . 1 . 1 42 42 GLY N N 15 113.024 0.20 1.000 1 . . . . . 24 GLY N . 50142 1 109 . 1 . 1 43 43 GLN C C 13 176.234 0.20 1.000 1 . . . . . 25 GLN C . 50142 1 110 . 1 . 1 43 43 GLN CA C 13 58.088 0.20 1.000 1 . . . . . 25 GLN CA . 50142 1 111 . 1 . 1 43 43 GLN CB C 13 28.994 0.20 1.000 1 . . . . . 25 GLN CB . 50142 1 112 . 1 . 1 44 44 ASP H H 1 8.377 0.02 1.000 1 . . . . . 26 ASP H . 50142 1 113 . 1 . 1 44 44 ASP C C 13 176.733 0.20 1.000 1 . . . . . 26 ASP C . 50142 1 114 . 1 . 1 44 44 ASP CA C 13 53.587 0.20 1.000 1 . . . . . 26 ASP CA . 50142 1 115 . 1 . 1 44 44 ASP CB C 13 40.108 0.20 1.000 1 . . . . . 26 ASP CB . 50142 1 116 . 1 . 1 44 44 ASP N N 15 117.358 0.20 1.000 1 . . . . . 26 ASP N . 50142 1 117 . 1 . 1 45 45 GLY H H 1 8.057 0.02 1.000 1 . . . . . 27 GLY H . 50142 1 118 . 1 . 1 45 45 GLY C C 13 174.170 0.20 1.000 1 . . . . . 27 GLY C . 50142 1 119 . 1 . 1 45 45 GLY CA C 13 45.227 0.20 1.000 1 . . . . . 27 GLY CA . 50142 1 120 . 1 . 1 45 45 GLY N N 15 107.505 0.20 1.000 1 . . . . . 27 GLY N . 50142 1 121 . 1 . 1 46 46 ASN H H 1 7.976 0.02 1.000 1 . . . . . 28 ASN H . 50142 1 122 . 1 . 1 46 46 ASN C C 13 174.681 0.20 1.000 1 . . . . . 28 ASN C . 50142 1 123 . 1 . 1 46 46 ASN CA C 13 53.894 0.20 1.000 1 . . . . . 28 ASN CA . 50142 1 124 . 1 . 1 46 46 ASN CB C 13 39.112 0.20 1.000 1 . . . . . 28 ASN CB . 50142 1 125 . 1 . 1 46 46 ASN N N 15 119.321 0.20 1.000 1 . . . . . 28 ASN N . 50142 1 126 . 1 . 1 47 47 GLU H H 1 8.658 0.02 1.000 1 . . . . . 29 GLU H . 50142 1 127 . 1 . 1 47 47 GLU C C 13 175.320 0.20 1.000 1 . . . . . 29 GLU C . 50142 1 128 . 1 . 1 47 47 GLU CA C 13 55.074 0.20 1.000 1 . . . . . 29 GLU CA . 50142 1 129 . 1 . 1 47 47 GLU CB C 13 32.681 0.20 1.000 1 . . . . . 29 GLU CB . 50142 1 130 . 1 . 1 47 47 GLU N N 15 122.581 0.20 1.000 1 . . . . . 29 GLU N . 50142 1 131 . 1 . 1 48 48 VAL H H 1 8.763 0.02 1.000 1 . . . . . 30 VAL H . 50142 1 132 . 1 . 1 48 48 VAL C C 13 173.521 0.20 1.000 1 . . . . . 30 VAL C . 50142 1 133 . 1 . 1 48 48 VAL CA C 13 61.060 0.20 1.000 1 . . . . . 30 VAL CA . 50142 1 134 . 1 . 1 48 48 VAL CB C 13 35.033 0.20 1.000 1 . . . . . 30 VAL CB . 50142 1 135 . 1 . 1 48 48 VAL N N 15 122.379 0.20 1.000 1 . . . . . 30 VAL N . 50142 1 136 . 1 . 1 49 49 PHE H H 1 8.560 0.02 1.000 1 . . . . . 31 PHE H . 50142 1 137 . 1 . 1 49 49 PHE C C 13 175.322 0.20 1.000 1 . . . . . 31 PHE C . 50142 1 138 . 1 . 1 49 49 PHE CA C 13 57.465 0.20 1.000 1 . . . . . 31 PHE CA . 50142 1 139 . 1 . 1 49 49 PHE CB C 13 41.153 0.20 1.000 1 . . . . . 31 PHE CB . 50142 1 140 . 1 . 1 49 49 PHE N N 15 124.938 0.20 1.000 1 . . . . . 31 PHE N . 50142 1 141 . 1 . 1 50 50 PHE H H 1 9.222 0.02 1.000 1 . . . . . 32 PHE H . 50142 1 142 . 1 . 1 50 50 PHE C C 13 173.857 0.20 1.000 1 . . . . . 32 PHE C . 50142 1 143 . 1 . 1 50 50 PHE CA C 13 57.256 0.20 1.000 1 . . . . . 32 PHE CA . 50142 1 144 . 1 . 1 50 50 PHE CB C 13 44.593 0.20 1.000 1 . . . . . 32 PHE CB . 50142 1 145 . 1 . 1 50 50 PHE N N 15 119.036 0.20 1.000 1 . . . . . 32 PHE N . 50142 1 146 . 1 . 1 51 51 ARG H H 1 8.693 0.02 1.000 1 . . . . . 33 ARG H . 50142 1 147 . 1 . 1 51 51 ARG C C 13 175.654 0.20 1.000 1 . . . . . 33 ARG C . 50142 1 148 . 1 . 1 51 51 ARG CA C 13 55.413 0.20 1.000 1 . . . . . 33 ARG CA . 50142 1 149 . 1 . 1 51 51 ARG CB C 13 31.875 0.20 1.000 1 . . . . . 33 ARG CB . 50142 1 150 . 1 . 1 51 51 ARG N N 15 124.007 0.20 1.000 1 . . . . . 33 ARG N . 50142 1 151 . 1 . 1 52 52 ILE H H 1 8.885 0.02 1.000 1 . . . . . 34 ILE H . 50142 1 152 . 1 . 1 52 52 ILE C C 13 174.114 0.20 1.000 1 . . . . . 34 ILE C . 50142 1 153 . 1 . 1 52 52 ILE CA C 13 58.906 0.20 1.000 1 . . . . . 34 ILE CA . 50142 1 154 . 1 . 1 52 52 ILE CB C 13 42.842 0.20 1.000 1 . . . . . 34 ILE CB . 50142 1 155 . 1 . 1 52 52 ILE N N 15 121.893 0.20 1.000 1 . . . . . 34 ILE N . 50142 1 156 . 1 . 1 53 53 LYS H H 1 8.480 0.02 1.000 1 . . . . . 35 LYS H . 50142 1 157 . 1 . 1 53 53 LYS CA C 13 57.304 0.20 0.692 1 . . . . . 35 LYS CA . 50142 1 158 . 1 . 1 53 53 LYS CB C 13 32.436 0.20 0.638 1 . . . . . 35 LYS CB . 50142 1 159 . 1 . 1 53 53 LYS N N 15 123.760 0.20 1.000 1 . . . . . 35 LYS N . 50142 1 160 . 1 . 1 54 54 ARG C C 13 174.762 0.20 1.000 1 . . . . . 36 ARG C . 50142 1 161 . 1 . 1 54 54 ARG CA C 13 59.929 0.20 1.000 1 . . . . . 36 ARG CA . 50142 1 162 . 1 . 1 54 54 ARG CB C 13 30.092 0.20 1.000 1 . . . . . 36 ARG CB . 50142 1 163 . 1 . 1 55 55 SER H H 1 7.175 0.02 1.000 1 . . . . . 37 SER H . 50142 1 164 . 1 . 1 55 55 SER C C 13 174.472 0.20 1.000 1 . . . . . 37 SER C . 50142 1 165 . 1 . 1 55 55 SER CA C 13 56.603 0.20 1.000 1 . . . . . 37 SER CA . 50142 1 166 . 1 . 1 55 55 SER CB C 13 64.104 0.20 1.000 1 . . . . . 37 SER CB . 50142 1 167 . 1 . 1 55 55 SER N N 15 105.286 0.20 1.000 1 . . . . . 37 SER N . 50142 1 168 . 1 . 1 56 56 THR H H 1 7.513 0.02 1.000 1 . . . . . 38 THR H . 50142 1 169 . 1 . 1 56 56 THR C C 13 172.327 0.20 1.000 1 . . . . . 38 THR C . 50142 1 170 . 1 . 1 56 56 THR CA C 13 62.966 0.20 1.000 1 . . . . . 38 THR CA . 50142 1 171 . 1 . 1 56 56 THR CB C 13 69.854 0.20 1.000 1 . . . . . 38 THR CB . 50142 1 172 . 1 . 1 56 56 THR N N 15 122.254 0.20 1.000 1 . . . . . 38 THR N . 50142 1 173 . 1 . 1 57 57 GLN H H 1 8.164 0.02 1.000 1 . . . . . 39 GLN H . 50142 1 174 . 1 . 1 57 57 GLN C C 13 178.097 0.20 1.000 1 . . . . . 39 GLN C . 50142 1 175 . 1 . 1 57 57 GLN CA C 13 56.869 0.20 1.000 1 . . . . . 39 GLN CA . 50142 1 176 . 1 . 1 57 57 GLN CB C 13 28.223 0.20 1.000 1 . . . . . 39 GLN CB . 50142 1 177 . 1 . 1 57 57 GLN N N 15 121.597 0.20 1.000 1 . . . . . 39 GLN N . 50142 1 178 . 1 . 1 58 58 LEU H H 1 9.089 0.02 1.000 1 . . . . . 40 LEU H . 50142 1 179 . 1 . 1 58 58 LEU C C 13 177.506 0.20 1.000 1 . . . . . 40 LEU C . 50142 1 180 . 1 . 1 58 58 LEU CA C 13 57.312 0.20 1.000 1 . . . . . 40 LEU CA . 50142 1 181 . 1 . 1 58 58 LEU CB C 13 41.911 0.20 1.000 1 . . . . . 40 LEU CB . 50142 1 182 . 1 . 1 58 58 LEU N N 15 122.512 0.20 1.000 1 . . . . . 40 LEU N . 50142 1 183 . 1 . 1 59 59 LYS H H 1 8.802 0.02 1.000 1 . . . . . 41 LYS H . 50142 1 184 . 1 . 1 59 59 LYS C C 13 176.716 0.20 1.000 1 . . . . . 41 LYS C . 50142 1 185 . 1 . 1 59 59 LYS CA C 13 60.074 0.20 1.000 1 . . . . . 41 LYS CA . 50142 1 186 . 1 . 1 59 59 LYS CB C 13 33.148 0.20 1.000 1 . . . . . 41 LYS CB . 50142 1 187 . 1 . 1 59 59 LYS N N 15 121.130 0.20 1.000 1 . . . . . 41 LYS N . 50142 1 188 . 1 . 1 60 60 LYS H H 1 7.717 0.02 1.000 1 . . . . . 42 LYS H . 50142 1 189 . 1 . 1 60 60 LYS C C 13 179.251 0.20 1.000 1 . . . . . 42 LYS C . 50142 1 190 . 1 . 1 60 60 LYS CA C 13 59.687 0.20 1.000 1 . . . . . 42 LYS CA . 50142 1 191 . 1 . 1 60 60 LYS CB C 13 32.326 0.20 1.000 1 . . . . . 42 LYS CB . 50142 1 192 . 1 . 1 60 60 LYS N N 15 116.275 0.20 1.000 1 . . . . . 42 LYS N . 50142 1 193 . 1 . 1 61 61 LEU H H 1 6.929 0.02 1.000 1 . . . . . 43 LEU H . 50142 1 194 . 1 . 1 61 61 LEU C C 13 177.057 0.20 1.000 1 . . . . . 43 LEU C . 50142 1 195 . 1 . 1 61 61 LEU CA C 13 58.007 0.20 1.000 1 . . . . . 43 LEU CA . 50142 1 196 . 1 . 1 61 61 LEU CB C 13 42.195 0.20 1.000 1 . . . . . 43 LEU CB . 50142 1 197 . 1 . 1 61 61 LEU N N 15 121.473 0.20 1.000 1 . . . . . 43 LEU N . 50142 1 198 . 1 . 1 62 62 MET H H 1 8.363 0.02 1.000 1 . . . . . 44 MET H . 50142 1 199 . 1 . 1 62 62 MET C C 13 178.127 0.20 1.000 1 . . . . . 44 MET C . 50142 1 200 . 1 . 1 62 62 MET CA C 13 59.159 0.20 1.000 1 . . . . . 44 MET CA . 50142 1 201 . 1 . 1 62 62 MET CB C 13 32.485 0.20 1.000 1 . . . . . 44 MET CB . 50142 1 202 . 1 . 1 62 62 MET N N 15 118.937 0.20 1.000 1 . . . . . 44 MET N . 50142 1 203 . 1 . 1 63 63 ASN H H 1 8.647 0.02 1.000 1 . . . . . 45 ASN H . 50142 1 204 . 1 . 1 63 63 ASN C C 13 176.969 0.20 1.000 1 . . . . . 45 ASN C . 50142 1 205 . 1 . 1 63 63 ASN CA C 13 56.551 0.20 1.000 1 . . . . . 45 ASN CA . 50142 1 206 . 1 . 1 63 63 ASN CB C 13 38.282 0.20 1.000 1 . . . . . 45 ASN CB . 50142 1 207 . 1 . 1 63 63 ASN N N 15 117.251 0.20 1.000 1 . . . . . 45 ASN N . 50142 1 208 . 1 . 1 64 64 ALA H H 1 7.566 0.02 1.000 1 . . . . . 46 ALA H . 50142 1 209 . 1 . 1 64 64 ALA CA C 13 55.349 0.20 1.000 1 . . . . . 46 ALA CA . 50142 1 210 . 1 . 1 64 64 ALA CB C 13 18.653 0.20 1.000 1 . . . . . 46 ALA CB . 50142 1 211 . 1 . 1 64 64 ALA N N 15 121.896 0.20 1.000 1 . . . . . 46 ALA N . 50142 1 212 . 1 . 1 65 65 TYR H H 1 8.655 0.02 1.000 1 . . . . . 47 TYR H . 50142 1 213 . 1 . 1 65 65 TYR C C 13 176.854 0.20 1.000 1 . . . . . 47 TYR C . 50142 1 214 . 1 . 1 65 65 TYR CA C 13 63.268 0.20 1.000 1 . . . . . 47 TYR CA . 50142 1 215 . 1 . 1 65 65 TYR CB C 13 38.266 0.20 1.000 1 . . . . . 47 TYR CB . 50142 1 216 . 1 . 1 65 65 TYR N N 15 119.580 0.20 1.000 1 . . . . . 47 TYR N . 50142 1 217 . 1 . 1 66 66 CYS H H 1 8.386 0.02 1.000 1 . . . . . 48 CYS H . 50142 1 218 . 1 . 1 66 66 CYS C C 13 177.169 0.20 1.000 1 . . . . . 48 CYS C . 50142 1 219 . 1 . 1 66 66 CYS CA C 13 64.839 0.20 1.000 1 . . . . . 48 CYS CA . 50142 1 220 . 1 . 1 66 66 CYS CB C 13 26.254 0.20 1.000 1 . . . . . 48 CYS CB . 50142 1 221 . 1 . 1 66 66 CYS N N 15 117.605 0.20 1.000 1 . . . . . 48 CYS N . 50142 1 222 . 1 . 1 67 67 ASP H H 1 8.462 0.02 1.000 1 . . . . . 49 ASP H . 50142 1 223 . 1 . 1 67 67 ASP C C 13 179.110 0.20 1.000 1 . . . . . 49 ASP C . 50142 1 224 . 1 . 1 67 67 ASP CA C 13 57.165 0.20 1.000 1 . . . . . 49 ASP CA . 50142 1 225 . 1 . 1 67 67 ASP CB C 13 40.700 0.20 1.000 1 . . . . . 49 ASP CB . 50142 1 226 . 1 . 1 67 67 ASP N N 15 119.197 0.20 1.000 1 . . . . . 49 ASP N . 50142 1 227 . 1 . 1 68 68 ARG H H 1 7.982 0.02 1.000 1 . . . . . 50 ARG H . 50142 1 228 . 1 . 1 68 68 ARG CA C 13 58.557 0.20 0.730 1 . . . . . 50 ARG CA . 50142 1 229 . 1 . 1 68 68 ARG CB C 13 29.941 0.20 0.462 1 . . . . . 50 ARG CB . 50142 1 230 . 1 . 1 68 68 ARG N N 15 119.955 0.20 1.000 1 . . . . . 50 ARG N . 50142 1 231 . 1 . 1 69 69 GLN H H 1 8.480 0.02 0.754 1 . . . . . 51 GLN H . 50142 1 232 . 1 . 1 69 69 GLN N N 15 123.760 0.20 0.754 1 . . . . . 51 GLN N . 50142 1 233 . 1 . 1 70 70 SER H H 1 8.324 0.02 0.004 1 . . . . . 52 SER H . 50142 1 234 . 1 . 1 70 70 SER C C 13 173.905 0.20 1.000 1 . . . . . 52 SER C . 50142 1 235 . 1 . 1 70 70 SER CA C 13 58.621 0.20 1.000 1 . . . . . 52 SER CA . 50142 1 236 . 1 . 1 70 70 SER CB C 13 61.402 0.20 1.000 1 . . . . . 52 SER CB . 50142 1 237 . 1 . 1 70 70 SER N N 15 109.282 0.20 0.004 1 . . . . . 52 SER N . 50142 1 238 . 1 . 1 71 71 VAL H H 1 7.986 0.02 1.000 1 . . . . . 53 VAL H . 50142 1 239 . 1 . 1 71 71 VAL C C 13 174.680 0.20 1.000 1 . . . . . 53 VAL C . 50142 1 240 . 1 . 1 71 71 VAL CA C 13 58.786 0.20 1.000 1 . . . . . 53 VAL CA . 50142 1 241 . 1 . 1 71 71 VAL CB C 13 35.144 0.20 1.000 1 . . . . . 53 VAL CB . 50142 1 242 . 1 . 1 71 71 VAL N N 15 114.143 0.20 1.000 1 . . . . . 53 VAL N . 50142 1 243 . 1 . 1 72 72 ASP H H 1 8.336 0.02 1.000 1 . . . . . 54 ASP H . 50142 1 244 . 1 . 1 72 72 ASP C C 13 177.399 0.20 1.000 1 . . . . . 54 ASP C . 50142 1 245 . 1 . 1 72 72 ASP CA C 13 54.137 0.20 1.000 1 . . . . . 54 ASP CA . 50142 1 246 . 1 . 1 72 72 ASP CB C 13 42.305 0.20 1.000 1 . . . . . 54 ASP CB . 50142 1 247 . 1 . 1 72 72 ASP N N 15 122.746 0.20 1.000 1 . . . . . 54 ASP N . 50142 1 248 . 1 . 1 73 73 PHE H H 1 9.031 0.02 1.000 1 . . . . . 55 PHE H . 50142 1 249 . 1 . 1 73 73 PHE C C 13 176.552 0.20 1.000 1 . . . . . 55 PHE C . 50142 1 250 . 1 . 1 73 73 PHE CA C 13 61.414 0.20 1.000 1 . . . . . 55 PHE CA . 50142 1 251 . 1 . 1 73 73 PHE CB C 13 40.070 0.20 1.000 1 . . . . . 55 PHE CB . 50142 1 252 . 1 . 1 73 73 PHE N N 15 127.964 0.20 1.000 1 . . . . . 55 PHE N . 50142 1 253 . 1 . 1 74 74 ASN H H 1 8.550 0.02 1.000 1 . . . . . 56 ASN H . 50142 1 254 . 1 . 1 74 74 ASN C C 13 176.070 0.20 1.000 1 . . . . . 56 ASN C . 50142 1 255 . 1 . 1 74 74 ASN CA C 13 54.569 0.20 1.000 1 . . . . . 56 ASN CA . 50142 1 256 . 1 . 1 74 74 ASN CB C 13 38.277 0.20 1.000 1 . . . . . 56 ASN CB . 50142 1 257 . 1 . 1 74 74 ASN N N 15 112.846 0.20 1.000 1 . . . . . 56 ASN N . 50142 1 258 . 1 . 1 75 75 SER H H 1 8.142 0.02 1.000 1 . . . . . 57 SER H . 50142 1 259 . 1 . 1 75 75 SER C C 13 172.266 0.20 1.000 1 . . . . . 57 SER C . 50142 1 260 . 1 . 1 75 75 SER CA C 13 59.105 0.20 1.000 1 . . . . . 57 SER CA . 50142 1 261 . 1 . 1 75 75 SER CB C 13 64.872 0.20 1.000 1 . . . . . 57 SER CB . 50142 1 262 . 1 . 1 75 75 SER N N 15 114.293 0.20 1.000 1 . . . . . 57 SER N . 50142 1 263 . 1 . 1 76 76 ILE H H 1 6.997 0.02 1.000 1 . . . . . 58 ILE H . 50142 1 264 . 1 . 1 76 76 ILE C C 13 173.342 0.20 1.000 1 . . . . . 58 ILE C . 50142 1 265 . 1 . 1 76 76 ILE CA C 13 58.047 0.20 1.000 1 . . . . . 58 ILE CA . 50142 1 266 . 1 . 1 76 76 ILE CB C 13 40.308 0.20 1.000 1 . . . . . 58 ILE CB . 50142 1 267 . 1 . 1 76 76 ILE N N 15 120.194 0.20 1.000 1 . . . . . 58 ILE N . 50142 1 268 . 1 . 1 77 77 ALA H H 1 8.686 0.02 1.000 1 . . . . . 59 ALA H . 50142 1 269 . 1 . 1 77 77 ALA C C 13 174.415 0.20 1.000 1 . . . . . 59 ALA C . 50142 1 270 . 1 . 1 77 77 ALA CA C 13 50.248 0.20 1.000 1 . . . . . 59 ALA CA . 50142 1 271 . 1 . 1 77 77 ALA CB C 13 21.072 0.20 1.000 1 . . . . . 59 ALA CB . 50142 1 272 . 1 . 1 77 77 ALA N N 15 128.515 0.20 1.000 1 . . . . . 59 ALA N . 50142 1 273 . 1 . 1 78 78 PHE H H 1 8.782 0.02 1.000 1 . . . . . 60 PHE H . 50142 1 274 . 1 . 1 78 78 PHE C C 13 174.440 0.20 1.000 1 . . . . . 60 PHE C . 50142 1 275 . 1 . 1 78 78 PHE CA C 13 56.527 0.20 1.000 1 . . . . . 60 PHE CA . 50142 1 276 . 1 . 1 78 78 PHE CB C 13 40.482 0.20 1.000 1 . . . . . 60 PHE CB . 50142 1 277 . 1 . 1 78 78 PHE N N 15 120.013 0.20 1.000 1 . . . . . 60 PHE N . 50142 1 278 . 1 . 1 79 79 LEU H H 1 9.507 0.02 1.000 1 . . . . . 61 LEU H . 50142 1 279 . 1 . 1 79 79 LEU C C 13 175.607 0.20 1.000 1 . . . . . 61 LEU C . 50142 1 280 . 1 . 1 79 79 LEU CA C 13 53.911 0.20 1.000 1 . . . . . 61 LEU CA . 50142 1 281 . 1 . 1 79 79 LEU CB C 13 45.744 0.20 1.000 1 . . . . . 61 LEU CB . 50142 1 282 . 1 . 1 79 79 LEU N N 15 124.598 0.20 1.000 1 . . . . . 61 LEU N . 50142 1 283 . 1 . 1 80 80 PHE H H 1 9.006 0.02 1.000 1 . . . . . 62 PHE H . 50142 1 284 . 1 . 1 80 80 PHE C C 13 175.014 0.20 1.000 1 . . . . . 62 PHE C . 50142 1 285 . 1 . 1 80 80 PHE CA C 13 55.937 0.20 1.000 1 . . . . . 62 PHE CA . 50142 1 286 . 1 . 1 80 80 PHE CB C 13 43.110 0.20 1.000 1 . . . . . 62 PHE CB . 50142 1 287 . 1 . 1 80 80 PHE N N 15 120.760 0.20 1.000 1 . . . . . 62 PHE N . 50142 1 288 . 1 . 1 81 81 ASP H H 1 9.286 0.02 1.000 1 . . . . . 63 ASP H . 50142 1 289 . 1 . 1 81 81 ASP C C 13 175.988 0.20 1.000 1 . . . . . 63 ASP C . 50142 1 290 . 1 . 1 81 81 ASP CA C 13 54.667 0.20 1.000 1 . . . . . 63 ASP CA . 50142 1 291 . 1 . 1 81 81 ASP CB C 13 39.484 0.20 1.000 1 . . . . . 63 ASP CB . 50142 1 292 . 1 . 1 81 81 ASP N N 15 131.048 0.20 1.000 1 . . . . . 63 ASP N . 50142 1 293 . 1 . 1 82 82 GLY H H 1 8.588 0.02 1.000 1 . . . . . 64 GLY H . 50142 1 294 . 1 . 1 82 82 GLY C C 13 173.797 0.20 1.000 1 . . . . . 64 GLY C . 50142 1 295 . 1 . 1 82 82 GLY CA C 13 45.417 0.20 1.000 1 . . . . . 64 GLY CA . 50142 1 296 . 1 . 1 82 82 GLY N N 15 102.146 0.20 1.000 1 . . . . . 64 GLY N . 50142 1 297 . 1 . 1 83 83 ARG H H 1 7.921 0.02 1.000 1 . . . . . 65 ARG H . 50142 1 298 . 1 . 1 83 83 ARG C C 13 176.563 0.20 0.994 1 . . . . . 65 ARG C . 50142 1 299 . 1 . 1 83 83 ARG CA C 13 54.475 0.20 1.000 1 . . . . . 65 ARG CA . 50142 1 300 . 1 . 1 83 83 ARG CB C 13 32.259 0.20 1.000 1 . . . . . 65 ARG CB . 50142 1 301 . 1 . 1 83 83 ARG N N 15 121.072 0.20 1.000 1 . . . . . 65 ARG N . 50142 1 302 . 1 . 1 84 84 ARG H H 1 8.752 0.02 0.994 1 . . . . . 66 ARG H . 50142 1 303 . 1 . 1 84 84 ARG C C 13 176.768 0.20 1.000 1 . . . . . 66 ARG C . 50142 1 304 . 1 . 1 84 84 ARG CA C 13 56.704 0.20 1.000 1 . . . . . 66 ARG CA . 50142 1 305 . 1 . 1 84 84 ARG CB C 13 30.002 0.20 1.000 1 . . . . . 66 ARG CB . 50142 1 306 . 1 . 1 84 84 ARG N N 15 123.549 0.20 0.994 1 . . . . . 66 ARG N . 50142 1 307 . 1 . 1 85 85 LEU H H 1 9.141 0.02 1.000 1 . . . . . 67 LEU H . 50142 1 308 . 1 . 1 85 85 LEU CA C 13 54.397 0.20 1.000 1 . . . . . 67 LEU CA . 50142 1 309 . 1 . 1 85 85 LEU CB C 13 43.866 0.20 1.000 1 . . . . . 67 LEU CB . 50142 1 310 . 1 . 1 85 85 LEU N N 15 128.010 0.20 1.000 1 . . . . . 67 LEU N . 50142 1 311 . 1 . 1 86 86 ARG H H 1 8.470 0.02 1.000 1 . . . . . 68 ARG H . 50142 1 312 . 1 . 1 86 86 ARG C C 13 176.456 0.20 0.520 1 . . . . . 68 ARG C . 50142 1 313 . 1 . 1 86 86 ARG CA C 13 57.181 0.20 1.000 1 . . . . . 68 ARG CA . 50142 1 314 . 1 . 1 86 86 ARG CB C 13 30.239 0.20 0.691 1 . . . . . 68 ARG CB . 50142 1 315 . 1 . 1 86 86 ARG N N 15 120.123 0.20 1.000 1 . . . . . 68 ARG N . 50142 1 316 . 1 . 1 87 87 ALA H H 1 8.299 0.02 0.520 1 . . . . . 69 ALA H . 50142 1 317 . 1 . 1 87 87 ALA C C 13 177.118 0.20 1.000 1 . . . . . 69 ALA C . 50142 1 318 . 1 . 1 87 87 ALA CA C 13 54.535 0.20 1.000 1 . . . . . 69 ALA CA . 50142 1 319 . 1 . 1 87 87 ALA CB C 13 19.202 0.20 1.000 1 . . . . . 69 ALA CB . 50142 1 320 . 1 . 1 87 87 ALA N N 15 120.750 0.20 0.520 1 . . . . . 69 ALA N . 50142 1 321 . 1 . 1 88 88 GLU H H 1 8.626 0.02 1.000 1 . . . . . 70 GLU H . 50142 1 322 . 1 . 1 88 88 GLU C C 13 177.120 0.20 1.000 1 . . . . . 70 GLU C . 50142 1 323 . 1 . 1 88 88 GLU CA C 13 57.256 0.20 1.000 1 . . . . . 70 GLU CA . 50142 1 324 . 1 . 1 88 88 GLU CB C 13 28.635 0.20 1.000 1 . . . . . 70 GLU CB . 50142 1 325 . 1 . 1 88 88 GLU N N 15 111.261 0.20 1.000 1 . . . . . 70 GLU N . 50142 1 326 . 1 . 1 89 89 GLN H H 1 7.499 0.02 1.000 1 . . . . . 71 GLN H . 50142 1 327 . 1 . 1 89 89 GLN C C 13 174.884 0.20 1.000 1 . . . . . 71 GLN C . 50142 1 328 . 1 . 1 89 89 GLN CA C 13 56.302 0.20 1.000 1 . . . . . 71 GLN CA . 50142 1 329 . 1 . 1 89 89 GLN CB C 13 31.054 0.20 1.000 1 . . . . . 71 GLN CB . 50142 1 330 . 1 . 1 89 89 GLN N N 15 118.614 0.20 1.000 1 . . . . . 71 GLN N . 50142 1 331 . 1 . 1 90 90 THR H H 1 7.428 0.02 1.000 1 . . . . . 72 THR H . 50142 1 332 . 1 . 1 90 90 THR CA C 13 57.743 0.20 0.710 1 . . . . . 72 THR CA . 50142 1 333 . 1 . 1 90 90 THR CB C 13 69.967 0.20 0.643 1 . . . . . 72 THR CB . 50142 1 334 . 1 . 1 90 90 THR N N 15 108.557 0.20 1.000 1 . . . . . 72 THR N . 50142 1 335 . 1 . 1 91 91 PRO C C 13 178.757 0.20 1.000 1 . . . . . 73 PRO C . 50142 1 336 . 1 . 1 91 91 PRO CA C 13 65.692 0.20 1.000 1 . . . . . 73 PRO CA . 50142 1 337 . 1 . 1 91 91 PRO CB C 13 32.412 0.20 1.000 1 . . . . . 73 PRO CB . 50142 1 338 . 1 . 1 92 92 ASP H H 1 7.906 0.02 1.000 1 . . . . . 74 ASP H . 50142 1 339 . 1 . 1 92 92 ASP C C 13 179.907 0.20 1.000 1 . . . . . 74 ASP C . 50142 1 340 . 1 . 1 92 92 ASP CA C 13 57.151 0.20 1.000 1 . . . . . 74 ASP CA . 50142 1 341 . 1 . 1 92 92 ASP CB C 13 40.839 0.20 1.000 1 . . . . . 74 ASP CB . 50142 1 342 . 1 . 1 92 92 ASP N N 15 114.875 0.20 1.000 1 . . . . . 74 ASP N . 50142 1 343 . 1 . 1 93 93 GLU H H 1 8.035 0.02 1.000 1 . . . . . 75 GLU H . 50142 1 344 . 1 . 1 93 93 GLU C C 13 178.203 0.20 1.000 1 . . . . . 75 GLU C . 50142 1 345 . 1 . 1 93 93 GLU CA C 13 58.856 0.20 1.000 1 . . . . . 75 GLU CA . 50142 1 346 . 1 . 1 93 93 GLU CB C 13 29.920 0.20 1.000 1 . . . . . 75 GLU CB . 50142 1 347 . 1 . 1 93 93 GLU N N 15 122.255 0.20 1.000 1 . . . . . 75 GLU N . 50142 1 348 . 1 . 1 94 94 LEU H H 1 7.280 0.02 1.000 1 . . . . . 76 LEU H . 50142 1 349 . 1 . 1 94 94 LEU C C 13 174.838 0.20 1.000 1 . . . . . 76 LEU C . 50142 1 350 . 1 . 1 94 94 LEU CA C 13 54.246 0.20 1.000 1 . . . . . 76 LEU CA . 50142 1 351 . 1 . 1 94 94 LEU CB C 13 43.200 0.20 1.000 1 . . . . . 76 LEU CB . 50142 1 352 . 1 . 1 94 94 LEU N N 15 117.829 0.20 1.000 1 . . . . . 76 LEU N . 50142 1 353 . 1 . 1 95 95 GLU H H 1 7.823 0.02 1.000 1 . . . . . 77 GLU H . 50142 1 354 . 1 . 1 95 95 GLU C C 13 176.185 0.20 1.000 1 . . . . . 77 GLU C . 50142 1 355 . 1 . 1 95 95 GLU CA C 13 57.117 0.20 1.000 1 . . . . . 77 GLU CA . 50142 1 356 . 1 . 1 95 95 GLU CB C 13 26.676 0.20 1.000 1 . . . . . 77 GLU CB . 50142 1 357 . 1 . 1 95 95 GLU N N 15 115.555 0.20 1.000 1 . . . . . 77 GLU N . 50142 1 358 . 1 . 1 96 96 MET H H 1 7.634 0.02 1.000 1 . . . . . 78 MET H . 50142 1 359 . 1 . 1 96 96 MET C C 13 175.247 0.20 1.000 1 . . . . . 78 MET C . 50142 1 360 . 1 . 1 96 96 MET CA C 13 57.150 0.20 1.000 1 . . . . . 78 MET CA . 50142 1 361 . 1 . 1 96 96 MET CB C 13 35.213 0.20 1.000 1 . . . . . 78 MET CB . 50142 1 362 . 1 . 1 96 96 MET N N 15 115.911 0.20 1.000 1 . . . . . 78 MET N . 50142 1 363 . 1 . 1 97 97 GLU H H 1 9.440 0.02 1.000 1 . . . . . 79 GLU H . 50142 1 364 . 1 . 1 97 97 GLU C C 13 174.889 0.20 1.000 1 . . . . . 79 GLU C . 50142 1 365 . 1 . 1 97 97 GLU CA C 13 53.963 0.20 1.000 1 . . . . . 79 GLU CA . 50142 1 366 . 1 . 1 97 97 GLU CB C 13 33.371 0.20 1.000 1 . . . . . 79 GLU CB . 50142 1 367 . 1 . 1 97 97 GLU N N 15 121.872 0.20 1.000 1 . . . . . 79 GLU N . 50142 1 368 . 1 . 1 98 98 ASP H H 1 8.627 0.02 1.000 1 . . . . . 80 ASP H . 50142 1 369 . 1 . 1 98 98 ASP C C 13 178.057 0.20 1.000 1 . . . . . 80 ASP C . 50142 1 370 . 1 . 1 98 98 ASP CA C 13 56.750 0.20 1.000 1 . . . . . 80 ASP CA . 50142 1 371 . 1 . 1 98 98 ASP CB C 13 42.032 0.20 1.000 1 . . . . . 80 ASP CB . 50142 1 372 . 1 . 1 98 98 ASP N N 15 119.407 0.20 1.000 1 . . . . . 80 ASP N . 50142 1 373 . 1 . 1 99 99 GLY H H 1 9.545 0.02 1.000 1 . . . . . 81 GLY H . 50142 1 374 . 1 . 1 99 99 GLY C C 13 174.497 0.20 1.000 1 . . . . . 81 GLY C . 50142 1 375 . 1 . 1 99 99 GLY CA C 13 45.037 0.20 1.000 1 . . . . . 81 GLY CA . 50142 1 376 . 1 . 1 99 99 GLY N N 15 114.138 0.20 1.000 1 . . . . . 81 GLY N . 50142 1 377 . 1 . 1 100 100 ASP H H 1 8.135 0.02 1.000 1 . . . . . 82 ASP H . 50142 1 378 . 1 . 1 100 100 ASP C C 13 173.992 0.20 1.000 1 . . . . . 82 ASP C . 50142 1 379 . 1 . 1 100 100 ASP CA C 13 56.046 0.20 1.000 1 . . . . . 82 ASP CA . 50142 1 380 . 1 . 1 100 100 ASP CB C 13 41.888 0.20 1.000 1 . . . . . 82 ASP CB . 50142 1 381 . 1 . 1 100 100 ASP N N 15 122.204 0.20 1.000 1 . . . . . 82 ASP N . 50142 1 382 . 1 . 1 101 101 GLU H H 1 8.324 0.02 1.000 1 . . . . . 83 GLU H . 50142 1 383 . 1 . 1 101 101 GLU C C 13 175.100 0.20 1.000 1 . . . . . 83 GLU C . 50142 1 384 . 1 . 1 101 101 GLU CA C 13 54.299 0.20 1.000 1 . . . . . 83 GLU CA . 50142 1 385 . 1 . 1 101 101 GLU CB C 13 33.242 0.20 1.000 1 . . . . . 83 GLU CB . 50142 1 386 . 1 . 1 101 101 GLU N N 15 116.283 0.20 1.000 1 . . . . . 83 GLU N . 50142 1 387 . 1 . 1 102 102 ILE H H 1 9.205 0.02 1.000 1 . . . . . 84 ILE H . 50142 1 388 . 1 . 1 102 102 ILE C C 13 174.639 0.20 1.000 1 . . . . . 84 ILE C . 50142 1 389 . 1 . 1 102 102 ILE CA C 13 59.517 0.20 1.000 1 . . . . . 84 ILE CA . 50142 1 390 . 1 . 1 102 102 ILE CB C 13 41.719 0.20 1.000 1 . . . . . 84 ILE CB . 50142 1 391 . 1 . 1 102 102 ILE N N 15 124.708 0.20 1.000 1 . . . . . 84 ILE N . 50142 1 392 . 1 . 1 103 103 ASP H H 1 9.212 0.02 1.000 1 . . . . . 85 ASP H . 50142 1 393 . 1 . 1 103 103 ASP C C 13 174.469 0.20 1.000 1 . . . . . 85 ASP C . 50142 1 394 . 1 . 1 103 103 ASP CA C 13 54.119 0.20 1.000 1 . . . . . 85 ASP CA . 50142 1 395 . 1 . 1 103 103 ASP CB C 13 43.297 0.20 1.000 1 . . . . . 85 ASP CB . 50142 1 396 . 1 . 1 103 103 ASP N N 15 126.775 0.20 1.000 1 . . . . . 85 ASP N . 50142 1 397 . 1 . 1 104 104 ALA H H 1 8.385 0.02 1.000 1 . . . . . 86 ALA H . 50142 1 398 . 1 . 1 104 104 ALA C C 13 176.396 0.20 1.000 1 . . . . . 86 ALA C . 50142 1 399 . 1 . 1 104 104 ALA CA C 13 50.126 0.20 1.000 1 . . . . . 86 ALA CA . 50142 1 400 . 1 . 1 104 104 ALA CB C 13 20.115 0.20 1.000 1 . . . . . 86 ALA CB . 50142 1 401 . 1 . 1 104 104 ALA N N 15 125.955 0.20 1.000 1 . . . . . 86 ALA N . 50142 1 402 . 1 . 1 105 105 MET H H 1 8.747 0.02 1.000 1 . . . . . 87 MET H . 50142 1 403 . 1 . 1 105 105 MET C C 13 174.561 0.20 1.000 1 . . . . . 87 MET C . 50142 1 404 . 1 . 1 105 105 MET CA C 13 53.626 0.20 1.000 1 . . . . . 87 MET CA . 50142 1 405 . 1 . 1 105 105 MET CB C 13 34.678 0.20 1.000 1 . . . . . 87 MET CB . 50142 1 406 . 1 . 1 105 105 MET N N 15 122.494 0.20 1.000 1 . . . . . 87 MET N . 50142 1 407 . 1 . 1 106 106 LEU H H 1 8.415 0.02 1.000 1 . . . . . 88 LEU H . 50142 1 408 . 1 . 1 106 106 LEU C C 13 177.289 0.20 1.000 1 . . . . . 88 LEU C . 50142 1 409 . 1 . 1 106 106 LEU CA C 13 55.351 0.20 1.000 1 . . . . . 88 LEU CA . 50142 1 410 . 1 . 1 106 106 LEU CB C 13 42.157 0.20 1.000 1 . . . . . 88 LEU CB . 50142 1 411 . 1 . 1 106 106 LEU N N 15 125.056 0.20 1.000 1 . . . . . 88 LEU N . 50142 1 412 . 1 . 1 107 107 HIS H H 1 8.367 0.02 1.000 1 . . . . . 89 HIS H . 50142 1 413 . 1 . 1 107 107 HIS C C 13 177.097 0.20 0.522 1 . . . . . 89 HIS C . 50142 1 414 . 1 . 1 107 107 HIS CA C 13 56.600 0.20 0.546 1 . . . . . 89 HIS CA . 50142 1 415 . 1 . 1 107 107 HIS CB C 13 30.700 0.20 0.584 1 . . . . . 89 HIS CB . 50142 1 416 . 1 . 1 107 107 HIS N N 15 123.233 0.20 1.000 1 . . . . . 89 HIS N . 50142 1 417 . 1 . 1 108 108 GLN H H 1 8.114 0.02 0.522 1 . . . . . 90 GLN H . 50142 1 418 . 1 . 1 108 108 GLN C C 13 175.541 0.20 0.476 1 . . . . . 90 GLN C . 50142 1 419 . 1 . 1 108 108 GLN CA C 13 55.000 0.20 0.698 1 . . . . . 90 GLN CA . 50142 1 420 . 1 . 1 108 108 GLN CB C 13 30.019 0.20 0.672 1 . . . . . 90 GLN CB . 50142 1 421 . 1 . 1 108 108 GLN N N 15 120.083 0.20 0.522 1 . . . . . 90 GLN N . 50142 1 422 . 1 . 1 109 109 THR H H 1 7.836 0.02 0.476 1 . . . . . 91 THR H . 50142 1 423 . 1 . 1 109 109 THR N N 15 109.905 0.20 0.476 1 . . . . . 91 THR N . 50142 1 stop_ save_