data_27541 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27541 _Entry.Title ; Influenza A virus (2013 H7N9 strain) non-structural protein 1 effector domain ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-07-12 _Entry.Accession_date 2018-07-12 _Entry.Last_release_date 2018-07-12 _Entry.Original_release_date 2018-07-12 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Alex Kleinpeter . B. . . 27541 2 Chad Petit . M. . . 27541 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . UAB . 27541 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27541 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 257 27541 '15N chemical shifts' 94 27541 '1H chemical shifts' 94 27541 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 . . 2018-11-15 . original BMRB . 27541 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 27539 'Influenza A virus non-structural protein 1 (NS1) effector domain' 27541 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27541 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 30076219 _Citation.Full_citation . _Citation.Title ; Structural analyses reveal the mechanism of inhibition of influenza virus NS1 by two antiviral compounds ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume 293 _Citation.Journal_issue 38 _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 14659 _Citation.Page_last 14668 _Citation.Year 2018 _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 Alex Kleinpeter . B. . . 27541 1 2 Alexander Jureka . S. . . 27541 1 3 Sally Falahat . . . . 27541 1 4 Todd Green . J. . . 27541 1 5 Chad Petit . M. . . 27541 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID JJ3297 27541 1 NS1 27541 1 'effector domain' 27541 1 influenza 27541 1 inhibitor 27541 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27541 _Assembly.ID 1 _Assembly.Name 'NS1 effctor domain monomer' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'NS1 Effector Domain' 1 $NS1_effector_domain A . yes native no no . . . 27541 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_NS1_effector_domain _Entity.Sf_category entity _Entity.Sf_framecode NS1_effector_domain _Entity.Entry_ID 27541 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name NS1_effector_domain _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 ; APRYLTDMTLEEMSRDWLML IPKQKITGSLCIRMDQAIVD KNITLKANFSVIFNRLEALI LLRAFTEEGAIVGEISPLPS LPGHTDKDVKNAIEILIGGF EANDNTVRVSETLQRFAWRS ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq ; This construct consists of residues 86-205 of the native NS1 protein. It is referenced as such within the star file. ; _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 120 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment 'NS1 effector domain' _Entity.Mutation W187A _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 86 ALA . 27541 1 2 87 PRO . 27541 1 3 88 ARG . 27541 1 4 89 TYR . 27541 1 5 90 LEU . 27541 1 6 91 THR . 27541 1 7 92 ASP . 27541 1 8 93 MET . 27541 1 9 94 THR . 27541 1 10 95 LEU . 27541 1 11 96 GLU . 27541 1 12 97 GLU . 27541 1 13 98 MET . 27541 1 14 99 SER . 27541 1 15 100 ARG . 27541 1 16 101 ASP . 27541 1 17 102 TRP . 27541 1 18 103 LEU . 27541 1 19 104 MET . 27541 1 20 105 LEU . 27541 1 21 106 ILE . 27541 1 22 107 PRO . 27541 1 23 108 LYS . 27541 1 24 109 GLN . 27541 1 25 110 LYS . 27541 1 26 111 ILE . 27541 1 27 112 THR . 27541 1 28 113 GLY . 27541 1 29 114 SER . 27541 1 30 115 LEU . 27541 1 31 116 CYS . 27541 1 32 117 ILE . 27541 1 33 118 ARG . 27541 1 34 119 MET . 27541 1 35 120 ASP . 27541 1 36 121 GLN . 27541 1 37 122 ALA . 27541 1 38 123 ILE . 27541 1 39 124 VAL . 27541 1 40 125 ASP . 27541 1 41 126 LYS . 27541 1 42 127 ASN . 27541 1 43 128 ILE . 27541 1 44 129 THR . 27541 1 45 130 LEU . 27541 1 46 131 LYS . 27541 1 47 132 ALA . 27541 1 48 133 ASN . 27541 1 49 134 PHE . 27541 1 50 135 SER . 27541 1 51 136 VAL . 27541 1 52 137 ILE . 27541 1 53 138 PHE . 27541 1 54 139 ASN . 27541 1 55 140 ARG . 27541 1 56 141 LEU . 27541 1 57 142 GLU . 27541 1 58 143 ALA . 27541 1 59 144 LEU . 27541 1 60 145 ILE . 27541 1 61 146 LEU . 27541 1 62 147 LEU . 27541 1 63 148 ARG . 27541 1 64 149 ALA . 27541 1 65 150 PHE . 27541 1 66 151 THR . 27541 1 67 152 GLU . 27541 1 68 153 GLU . 27541 1 69 154 GLY . 27541 1 70 155 ALA . 27541 1 71 156 ILE . 27541 1 72 157 VAL . 27541 1 73 158 GLY . 27541 1 74 159 GLU . 27541 1 75 160 ILE . 27541 1 76 161 SER . 27541 1 77 162 PRO . 27541 1 78 163 LEU . 27541 1 79 164 PRO . 27541 1 80 165 SER . 27541 1 81 166 LEU . 27541 1 82 167 PRO . 27541 1 83 168 GLY . 27541 1 84 169 HIS . 27541 1 85 170 THR . 27541 1 86 171 ASP . 27541 1 87 172 LYS . 27541 1 88 173 ASP . 27541 1 89 174 VAL . 27541 1 90 175 LYS . 27541 1 91 176 ASN . 27541 1 92 177 ALA . 27541 1 93 178 ILE . 27541 1 94 179 GLU . 27541 1 95 180 ILE . 27541 1 96 181 LEU . 27541 1 97 182 ILE . 27541 1 98 183 GLY . 27541 1 99 184 GLY . 27541 1 100 185 PHE . 27541 1 101 186 GLU . 27541 1 102 187 ALA . 27541 1 103 188 ASN . 27541 1 104 189 ASP . 27541 1 105 190 ASN . 27541 1 106 191 THR . 27541 1 107 192 VAL . 27541 1 108 193 ARG . 27541 1 109 194 VAL . 27541 1 110 195 SER . 27541 1 111 196 GLU . 27541 1 112 197 THR . 27541 1 113 198 LEU . 27541 1 114 199 GLN . 27541 1 115 200 ARG . 27541 1 116 201 PHE . 27541 1 117 202 ALA . 27541 1 118 203 TRP . 27541 1 119 204 ARG . 27541 1 120 205 SER . 27541 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . ALA 1 1 27541 1 . PRO 2 2 27541 1 . ARG 3 3 27541 1 . TYR 4 4 27541 1 . LEU 5 5 27541 1 . THR 6 6 27541 1 . ASP 7 7 27541 1 . MET 8 8 27541 1 . THR 9 9 27541 1 . LEU 10 10 27541 1 . GLU 11 11 27541 1 . GLU 12 12 27541 1 . MET 13 13 27541 1 . SER 14 14 27541 1 . ARG 15 15 27541 1 . ASP 16 16 27541 1 . TRP 17 17 27541 1 . LEU 18 18 27541 1 . MET 19 19 27541 1 . LEU 20 20 27541 1 . ILE 21 21 27541 1 . PRO 22 22 27541 1 . LYS 23 23 27541 1 . GLN 24 24 27541 1 . LYS 25 25 27541 1 . ILE 26 26 27541 1 . THR 27 27 27541 1 . GLY 28 28 27541 1 . SER 29 29 27541 1 . LEU 30 30 27541 1 . CYS 31 31 27541 1 . ILE 32 32 27541 1 . ARG 33 33 27541 1 . MET 34 34 27541 1 . ASP 35 35 27541 1 . GLN 36 36 27541 1 . ALA 37 37 27541 1 . ILE 38 38 27541 1 . VAL 39 39 27541 1 . ASP 40 40 27541 1 . LYS 41 41 27541 1 . ASN 42 42 27541 1 . ILE 43 43 27541 1 . THR 44 44 27541 1 . LEU 45 45 27541 1 . LYS 46 46 27541 1 . ALA 47 47 27541 1 . ASN 48 48 27541 1 . PHE 49 49 27541 1 . SER 50 50 27541 1 . VAL 51 51 27541 1 . ILE 52 52 27541 1 . PHE 53 53 27541 1 . ASN 54 54 27541 1 . ARG 55 55 27541 1 . LEU 56 56 27541 1 . GLU 57 57 27541 1 . ALA 58 58 27541 1 . LEU 59 59 27541 1 . ILE 60 60 27541 1 . LEU 61 61 27541 1 . LEU 62 62 27541 1 . ARG 63 63 27541 1 . ALA 64 64 27541 1 . PHE 65 65 27541 1 . THR 66 66 27541 1 . GLU 67 67 27541 1 . GLU 68 68 27541 1 . GLY 69 69 27541 1 . ALA 70 70 27541 1 . ILE 71 71 27541 1 . VAL 72 72 27541 1 . GLY 73 73 27541 1 . GLU 74 74 27541 1 . ILE 75 75 27541 1 . SER 76 76 27541 1 . PRO 77 77 27541 1 . LEU 78 78 27541 1 . PRO 79 79 27541 1 . SER 80 80 27541 1 . LEU 81 81 27541 1 . PRO 82 82 27541 1 . GLY 83 83 27541 1 . HIS 84 84 27541 1 . THR 85 85 27541 1 . ASP 86 86 27541 1 . LYS 87 87 27541 1 . ASP 88 88 27541 1 . VAL 89 89 27541 1 . LYS 90 90 27541 1 . ASN 91 91 27541 1 . ALA 92 92 27541 1 . ILE 93 93 27541 1 . GLU 94 94 27541 1 . ILE 95 95 27541 1 . LEU 96 96 27541 1 . ILE 97 97 27541 1 . GLY 98 98 27541 1 . GLY 99 99 27541 1 . PHE 100 100 27541 1 . GLU 101 101 27541 1 . ALA 102 102 27541 1 . ASN 103 103 27541 1 . ASP 104 104 27541 1 . ASN 105 105 27541 1 . THR 106 106 27541 1 . VAL 107 107 27541 1 . ARG 108 108 27541 1 . VAL 109 109 27541 1 . SER 110 110 27541 1 . GLU 111 111 27541 1 . THR 112 112 27541 1 . LEU 113 113 27541 1 . GLN 114 114 27541 1 . ARG 115 115 27541 1 . PHE 116 116 27541 1 . ALA 117 117 27541 1 . TRP 118 118 27541 1 . ARG 119 119 27541 1 . SER 120 120 27541 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 27541 _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 $NS1_effector_domain . 11320 virus . 'Influenza A virus' 'Influenza A virus' . . Viruses . Alphainfluenzavirus 'Influenza A virus' A/Shanghai/2013/1/H7N9 . . . . . . . . . . NS1 . 27541 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 27541 _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 $NS1_effector_domain . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21 DE3 . . . . pET-SUMO . . . 27541 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27541 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% 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 'NS1 effector domain' '[U-99% 13C; U-99% 15N]' . . 1 $NS1_effector_domain . . 0.6 0.4 0.8 mM . . . . 27541 1 2 NaCl 'natural abundance' . . . . . . 100 . . mM . . . . 27541 1 3 NaPO4 'natural abundance' . . . . . . 20 . . mM . . . . 27541 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 27541 _Sample_condition_list.ID 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' 0.1 . M 27541 1 pH 6.8 . pH 27541 1 pressure 1 . atm 27541 1 temperature 293 . K 27541 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 27541 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 27541 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 27541 1 stop_ save_ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 27541 _Software.ID 2 _Software.Type . _Software.Name NMRView _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, One Moon Scientific' . . 27541 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 27541 2 stop_ save_ save_CARA _Software.Sf_category software _Software.Sf_framecode CARA _Software.Entry_ID 27541 _Software.ID 3 _Software.Type . _Software.Name CARA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 27541 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 27541 3 'peak picking' 27541 3 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 27541 _Software.ID 4 _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 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 27541 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 27541 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 27541 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 27541 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 850 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 27541 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 600 . . . 27541 1 2 spectrometer_2 Bruker Avance . 850 . . . 27541 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 27541 _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 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 27541 1 2 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27541 1 3 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 27541 1 4 '3D HCACO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 27541 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 27541 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 27541 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 27541 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 27541 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 27541 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 27541 1 2 '3D CBCA(CO)NH' . . . 27541 1 3 '3D HNCACB' . . . 27541 1 4 '3D HCACO' . . . 27541 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_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 3 3 ARG H H 1 8.386 0.020 . 1 . . . . . 88 ARG H . 27541 1 2 . 1 1 3 3 ARG C C 13 174.318 0.3 . 1 . . . . . 88 ARG C . 27541 1 3 . 1 1 3 3 ARG CA C 13 54.493 0.3 . 1 . . . . . 88 ARG CA . 27541 1 4 . 1 1 3 3 ARG CB C 13 31.011 0.3 . 1 . . . . . 88 ARG CB . 27541 1 5 . 1 1 3 3 ARG N N 15 120.643 0.3 . 1 . . . . . 88 ARG N . 27541 1 6 . 1 1 4 4 TYR H H 1 8.307 0.020 . 1 . . . . . 89 TYR H . 27541 1 7 . 1 1 4 4 TYR C C 13 174.614 0.3 . 1 . . . . . 89 TYR C . 27541 1 8 . 1 1 4 4 TYR CA C 13 56.635 0.3 . 1 . . . . . 89 TYR CA . 27541 1 9 . 1 1 4 4 TYR CB C 13 38.794 0.3 . 1 . . . . . 89 TYR CB . 27541 1 10 . 1 1 4 4 TYR N N 15 119.828 0.3 . 1 . . . . . 89 TYR N . 27541 1 11 . 1 1 5 5 LEU H H 1 8.763 0.020 . 1 . . . . . 90 LEU H . 27541 1 12 . 1 1 5 5 LEU C C 13 174.598 0.3 . 1 . . . . . 90 LEU C . 27541 1 13 . 1 1 5 5 LEU N N 15 127.251 0.3 . 1 . . . . . 90 LEU N . 27541 1 14 . 1 1 7 7 ASP H H 1 8.507 0.020 . 1 . . . . . 92 ASP H . 27541 1 15 . 1 1 7 7 ASP C C 13 177.681 0.3 . 1 . . . . . 92 ASP C . 27541 1 16 . 1 1 7 7 ASP CA C 13 55.106 0.3 . 1 . . . . . 92 ASP CA . 27541 1 17 . 1 1 7 7 ASP CB C 13 42.426 0.3 . 1 . . . . . 92 ASP CB . 27541 1 18 . 1 1 7 7 ASP N N 15 124.262 0.3 . 1 . . . . . 92 ASP N . 27541 1 19 . 1 1 8 8 MET H H 1 8.761 0.020 . 1 . . . . . 93 MET H . 27541 1 20 . 1 1 8 8 MET C C 13 177.144 0.3 . 1 . . . . . 93 MET C . 27541 1 21 . 1 1 8 8 MET CA C 13 54.460 0.3 . 1 . . . . . 93 MET CA . 27541 1 22 . 1 1 8 8 MET CB C 13 36.358 0.3 . 1 . . . . . 93 MET CB . 27541 1 23 . 1 1 8 8 MET N N 15 116.526 0.3 . 1 . . . . . 93 MET N . 27541 1 24 . 1 1 9 9 THR H H 1 8.886 0.020 . 1 . . . . . 94 THR H . 27541 1 25 . 1 1 9 9 THR C C 13 175.249 0.3 . 1 . . . . . 94 THR C . 27541 1 26 . 1 1 9 9 THR CA C 13 59.937 0.3 . 1 . . . . . 94 THR CA . 27541 1 27 . 1 1 9 9 THR CB C 13 70.482 0.3 . 1 . . . . . 94 THR CB . 27541 1 28 . 1 1 9 9 THR N N 15 112.880 0.3 . 1 . . . . . 94 THR N . 27541 1 29 . 1 1 10 10 LEU H H 1 8.598 0.020 . 1 . . . . . 95 LEU H . 27541 1 30 . 1 1 10 10 LEU C C 13 180.295 0.3 . 1 . . . . . 95 LEU C . 27541 1 31 . 1 1 10 10 LEU CA C 13 57.891 0.3 . 1 . . . . . 95 LEU CA . 27541 1 32 . 1 1 10 10 LEU CB C 13 40.101 0.3 . 1 . . . . . 95 LEU CB . 27541 1 33 . 1 1 10 10 LEU N N 15 120.676 0.3 . 1 . . . . . 95 LEU N . 27541 1 34 . 1 1 11 11 GLU H H 1 8.406 0.020 . 1 . . . . . 96 GLU H . 27541 1 35 . 1 1 11 11 GLU C C 13 178.705 0.3 . 1 . . . . . 96 GLU C . 27541 1 36 . 1 1 11 11 GLU CA C 13 59.610 0.3 . 1 . . . . . 96 GLU CA . 27541 1 37 . 1 1 11 11 GLU CB C 13 27.777 0.3 . 1 . . . . . 96 GLU CB . 27541 1 38 . 1 1 11 11 GLU N N 15 120.312 0.3 . 1 . . . . . 96 GLU N . 27541 1 39 . 1 1 12 12 GLU H H 1 7.696 0.020 . 1 . . . . . 97 GLU H . 27541 1 40 . 1 1 12 12 GLU C C 13 178.099 0.3 . 1 . . . . . 97 GLU C . 27541 1 41 . 1 1 12 12 GLU CA C 13 59.048 0.3 . 1 . . . . . 97 GLU CA . 27541 1 42 . 1 1 12 12 GLU CB C 13 29.921 0.3 . 1 . . . . . 97 GLU CB . 27541 1 43 . 1 1 12 12 GLU N N 15 119.213 0.3 . 1 . . . . . 97 GLU N . 27541 1 44 . 1 1 13 13 MET H H 1 7.828 0.020 . 1 . . . . . 98 MET H . 27541 1 45 . 1 1 13 13 MET C C 13 175.729 0.3 . 1 . . . . . 98 MET C . 27541 1 46 . 1 1 13 13 MET CA C 13 57.623 0.3 . 1 . . . . . 98 MET CA . 27541 1 47 . 1 1 13 13 MET CB C 13 33.274 0.3 . 1 . . . . . 98 MET CB . 27541 1 48 . 1 1 13 13 MET N N 15 113.435 0.3 . 1 . . . . . 98 MET N . 27541 1 49 . 1 1 14 14 SER H H 1 7.544 0.020 . 1 . . . . . 99 SER H . 27541 1 50 . 1 1 14 14 SER CA C 13 58.045 0.3 . 1 . . . . . 99 SER CA . 27541 1 51 . 1 1 14 14 SER CB C 13 64.398 0.3 . 1 . . . . . 99 SER CB . 27541 1 52 . 1 1 14 14 SER N N 15 110.035 0.3 . 1 . . . . . 99 SER N . 27541 1 53 . 1 1 15 15 ARG H H 1 7.401 0.020 . 1 . . . . . 100 ARG H . 27541 1 54 . 1 1 15 15 ARG C C 13 176.322 0.3 . 1 . . . . . 100 ARG C . 27541 1 55 . 1 1 15 15 ARG CA C 13 57.074 0.3 . 1 . . . . . 100 ARG CA . 27541 1 56 . 1 1 15 15 ARG CB C 13 30.206 0.3 . 1 . . . . . 100 ARG CB . 27541 1 57 . 1 1 15 15 ARG N N 15 124.801 0.3 . 1 . . . . . 100 ARG N . 27541 1 58 . 1 1 16 16 ASP H H 1 8.649 0.020 . 1 . . . . . 101 ASP H . 27541 1 59 . 1 1 16 16 ASP C C 13 175.335 0.3 . 1 . . . . . 101 ASP C . 27541 1 60 . 1 1 16 16 ASP CA C 13 53.965 0.3 . 1 . . . . . 101 ASP CA . 27541 1 61 . 1 1 16 16 ASP CB C 13 41.296 0.3 . 1 . . . . . 101 ASP CB . 27541 1 62 . 1 1 16 16 ASP N N 15 124.363 0.3 . 1 . . . . . 101 ASP N . 27541 1 63 . 1 1 17 17 TRP H H 1 8.273 0.020 . 1 . . . . . 102 TRP H . 27541 1 64 . 1 1 17 17 TRP C C 13 172.868 0.3 . 1 . . . . . 102 TRP C . 27541 1 65 . 1 1 17 17 TRP CA C 13 55.392 0.3 . 1 . . . . . 102 TRP CA . 27541 1 66 . 1 1 17 17 TRP CB C 13 30.026 0.3 . 1 . . . . . 102 TRP CB . 27541 1 67 . 1 1 17 17 TRP N N 15 118.578 0.3 . 1 . . . . . 102 TRP N . 27541 1 68 . 1 1 18 18 LEU H H 1 8.589 0.020 . 1 . . . . . 103 LEU H . 27541 1 69 . 1 1 18 18 LEU C C 13 175.577 0.3 . 1 . . . . . 103 LEU C . 27541 1 70 . 1 1 18 18 LEU CA C 13 53.048 0.3 . 1 . . . . . 103 LEU CA . 27541 1 71 . 1 1 18 18 LEU CB C 13 44.252 0.3 . 1 . . . . . 103 LEU CB . 27541 1 72 . 1 1 18 18 LEU N N 15 121.522 0.3 . 1 . . . . . 103 LEU N . 27541 1 73 . 1 1 19 19 MET H H 1 8.163 0.020 . 1 . . . . . 104 MET H . 27541 1 74 . 1 1 19 19 MET C C 13 175.051 0.3 . 1 . . . . . 104 MET C . 27541 1 75 . 1 1 19 19 MET CA C 13 53.496 0.3 . 1 . . . . . 104 MET CA . 27541 1 76 . 1 1 19 19 MET CB C 13 34.777 0.3 . 1 . . . . . 104 MET CB . 27541 1 77 . 1 1 19 19 MET N N 15 119.448 0.3 . 1 . . . . . 104 MET N . 27541 1 78 . 1 1 20 20 LEU H H 1 9.692 0.020 . 1 . . . . . 105 LEU H . 27541 1 79 . 1 1 20 20 LEU C C 13 178.988 0.3 . 1 . . . . . 105 LEU C . 27541 1 80 . 1 1 20 20 LEU CA C 13 57.106 0.3 . 1 . . . . . 105 LEU CA . 27541 1 81 . 1 1 20 20 LEU CB C 13 40.481 0.3 . 1 . . . . . 105 LEU CB . 27541 1 82 . 1 1 20 20 LEU N N 15 127.277 0.3 . 1 . . . . . 105 LEU N . 27541 1 83 . 1 1 21 21 ILE H H 1 8.634 0.020 . 1 . . . . . 106 ILE H . 27541 1 84 . 1 1 21 21 ILE C C 13 172.603 0.3 . 1 . . . . . 106 ILE C . 27541 1 85 . 1 1 21 21 ILE CA C 13 57.911 0.3 . 1 . . . . . 106 ILE CA . 27541 1 86 . 1 1 21 21 ILE CB C 13 38.127 0.3 . 1 . . . . . 106 ILE CB . 27541 1 87 . 1 1 21 21 ILE N N 15 118.534 0.3 . 1 . . . . . 106 ILE N . 27541 1 88 . 1 1 23 23 LYS H H 1 8.214 0.020 . 1 . . . . . 108 LYS H . 27541 1 89 . 1 1 23 23 LYS C C 13 174.087 0.3 . 1 . . . . . 108 LYS C . 27541 1 90 . 1 1 23 23 LYS CA C 13 55.540 0.3 . 1 . . . . . 108 LYS CA . 27541 1 91 . 1 1 23 23 LYS CB C 13 33.849 0.3 . 1 . . . . . 108 LYS CB . 27541 1 92 . 1 1 23 23 LYS N N 15 123.531 0.3 . 1 . . . . . 108 LYS N . 27541 1 93 . 1 1 24 24 GLN H H 1 8.649 0.020 . 1 . . . . . 109 GLN H . 27541 1 94 . 1 1 24 24 GLN C C 13 174.364 0.3 . 1 . . . . . 109 GLN C . 27541 1 95 . 1 1 24 24 GLN CA C 13 53.580 0.3 . 1 . . . . . 109 GLN CA . 27541 1 96 . 1 1 24 24 GLN CB C 13 31.873 0.3 . 1 . . . . . 109 GLN CB . 27541 1 97 . 1 1 24 24 GLN N N 15 125.403 0.3 . 1 . . . . . 109 GLN N . 27541 1 98 . 1 1 25 25 LYS H H 1 9.319 0.020 . 1 . . . . . 110 LYS H . 27541 1 99 . 1 1 25 25 LYS C C 13 173.525 0.3 . 1 . . . . . 110 LYS C . 27541 1 100 . 1 1 25 25 LYS CA C 13 54.444 0.3 . 1 . . . . . 110 LYS CA . 27541 1 101 . 1 1 25 25 LYS CB C 13 35.607 0.3 . 1 . . . . . 110 LYS CB . 27541 1 102 . 1 1 25 25 LYS N N 15 126.136 0.3 . 1 . . . . . 110 LYS N . 27541 1 103 . 1 1 26 26 ILE H H 1 8.649 0.020 . 1 . . . . . 111 ILE H . 27541 1 104 . 1 1 26 26 ILE C C 13 176.568 0.3 . 1 . . . . . 111 ILE C . 27541 1 105 . 1 1 26 26 ILE CA C 13 59.337 0.3 . 1 . . . . . 111 ILE CA . 27541 1 106 . 1 1 26 26 ILE CB C 13 38.308 0.3 . 1 . . . . . 111 ILE CB . 27541 1 107 . 1 1 26 26 ILE N N 15 124.717 0.3 . 1 . . . . . 111 ILE N . 27541 1 108 . 1 1 27 27 THR H H 1 8.656 0.020 . 1 . . . . . 112 THR H . 27541 1 109 . 1 1 27 27 THR C C 13 174.035 0.3 . 1 . . . . . 112 THR C . 27541 1 110 . 1 1 27 27 THR CA C 13 59.325 0.3 . 1 . . . . . 112 THR CA . 27541 1 111 . 1 1 27 27 THR CB C 13 69.087 0.3 . 1 . . . . . 112 THR CB . 27541 1 112 . 1 1 27 27 THR N N 15 122.125 0.3 . 1 . . . . . 112 THR N . 27541 1 113 . 1 1 28 28 GLY H H 1 8.843 0.020 . 1 . . . . . 113 GLY H . 27541 1 114 . 1 1 28 28 GLY C C 13 173.601 0.3 . 1 . . . . . 113 GLY C . 27541 1 115 . 1 1 28 28 GLY CA C 13 47.019 0.3 . 1 . . . . . 113 GLY CA . 27541 1 116 . 1 1 28 28 GLY N N 15 117.863 0.3 . 1 . . . . . 113 GLY N . 27541 1 117 . 1 1 30 30 LEU H H 1 7.910 0.020 . 1 . . . . . 115 LEU H . 27541 1 118 . 1 1 30 30 LEU C C 13 173.525 0.3 . 1 . . . . . 115 LEU C . 27541 1 119 . 1 1 30 30 LEU CA C 13 53.029 0.3 . 1 . . . . . 115 LEU CA . 27541 1 120 . 1 1 30 30 LEU CB C 13 43.899 0.3 . 1 . . . . . 115 LEU CB . 27541 1 121 . 1 1 30 30 LEU N N 15 119.887 0.3 . 1 . . . . . 115 LEU N . 27541 1 122 . 1 1 31 31 CYS H H 1 9.054 0.020 . 1 . . . . . 116 CYS H . 27541 1 123 . 1 1 31 31 CYS CA C 13 57.039 0.3 . 1 . . . . . 116 CYS CA . 27541 1 124 . 1 1 31 31 CYS CB C 13 27.564 0.3 . 1 . . . . . 116 CYS CB . 27541 1 125 . 1 1 31 31 CYS N N 15 120.566 0.3 . 1 . . . . . 116 CYS N . 27541 1 126 . 1 1 32 32 ILE H H 1 9.370 0.020 . 1 . . . . . 117 ILE H . 27541 1 127 . 1 1 32 32 ILE C C 13 175.016 0.3 . 1 . . . . . 117 ILE C . 27541 1 128 . 1 1 32 32 ILE CA C 13 60.472 0.3 . 1 . . . . . 117 ILE CA . 27541 1 129 . 1 1 32 32 ILE CB C 13 39.262 0.3 . 1 . . . . . 117 ILE CB . 27541 1 130 . 1 1 32 32 ILE N N 15 130.245 0.3 . 1 . . . . . 117 ILE N . 27541 1 131 . 1 1 33 33 ARG H H 1 9.407 0.020 . 1 . . . . . 118 ARG H . 27541 1 132 . 1 1 33 33 ARG C C 13 174.626 0.3 . 1 . . . . . 118 ARG C . 27541 1 133 . 1 1 33 33 ARG CA C 13 54.170 0.3 . 1 . . . . . 118 ARG CA . 27541 1 134 . 1 1 33 33 ARG CB C 13 33.578 0.3 . 1 . . . . . 118 ARG CB . 27541 1 135 . 1 1 33 33 ARG N N 15 126.044 0.3 . 1 . . . . . 118 ARG N . 27541 1 136 . 1 1 34 34 MET H H 1 8.744 0.020 . 1 . . . . . 119 MET H . 27541 1 137 . 1 1 34 34 MET C C 13 172.260 0.3 . 1 . . . . . 119 MET C . 27541 1 138 . 1 1 34 34 MET CA C 13 54.389 0.3 . 1 . . . . . 119 MET CA . 27541 1 139 . 1 1 34 34 MET CB C 13 35.044 0.3 . 1 . . . . . 119 MET CB . 27541 1 140 . 1 1 34 34 MET N N 15 117.042 0.3 . 1 . . . . . 119 MET N . 27541 1 141 . 1 1 35 35 ASP H H 1 8.031 0.020 . 1 . . . . . 120 ASP H . 27541 1 142 . 1 1 35 35 ASP C C 13 177.866 0.3 . 1 . . . . . 120 ASP C . 27541 1 143 . 1 1 35 35 ASP CA C 13 52.628 0.3 . 1 . . . . . 120 ASP CA . 27541 1 144 . 1 1 35 35 ASP CB C 13 41.591 0.3 . 1 . . . . . 120 ASP CB . 27541 1 145 . 1 1 35 35 ASP N N 15 118.711 0.3 . 1 . . . . . 120 ASP N . 27541 1 146 . 1 1 36 36 GLN H H 1 9.432 0.020 . 1 . . . . . 121 GLN H . 27541 1 147 . 1 1 36 36 GLN C C 13 175.160 0.3 . 1 . . . . . 121 GLN C . 27541 1 148 . 1 1 36 36 GLN CA C 13 56.349 0.3 . 1 . . . . . 121 GLN CA . 27541 1 149 . 1 1 36 36 GLN CB C 13 28.131 0.3 . 1 . . . . . 121 GLN CB . 27541 1 150 . 1 1 36 36 GLN N N 15 127.043 0.3 . 1 . . . . . 121 GLN N . 27541 1 151 . 1 1 37 37 ALA H H 1 8.780 0.020 . 1 . . . . . 122 ALA H . 27541 1 152 . 1 1 37 37 ALA C C 13 177.679 0.3 . 1 . . . . . 122 ALA C . 27541 1 153 . 1 1 37 37 ALA CA C 13 52.196 0.3 . 1 . . . . . 122 ALA CA . 27541 1 154 . 1 1 37 37 ALA CB C 13 19.540 0.3 . 1 . . . . . 122 ALA CB . 27541 1 155 . 1 1 37 37 ALA N N 15 119.079 0.3 . 1 . . . . . 122 ALA N . 27541 1 156 . 1 1 38 38 ILE H H 1 6.770 0.020 . 1 . . . . . 123 ILE H . 27541 1 157 . 1 1 38 38 ILE C C 13 175.065 0.3 . 1 . . . . . 123 ILE C . 27541 1 158 . 1 1 38 38 ILE CA C 13 58.747 0.3 . 1 . . . . . 123 ILE CA . 27541 1 159 . 1 1 38 38 ILE CB C 13 34.567 0.3 . 1 . . . . . 123 ILE CB . 27541 1 160 . 1 1 38 38 ILE N N 15 116.805 0.3 . 1 . . . . . 123 ILE N . 27541 1 161 . 1 1 39 39 VAL H H 1 8.159 0.020 . 1 . . . . . 124 VAL H . 27541 1 162 . 1 1 39 39 VAL C C 13 175.299 0.3 . 1 . . . . . 124 VAL C . 27541 1 163 . 1 1 39 39 VAL CA C 13 59.016 0.3 . 1 . . . . . 124 VAL CA . 27541 1 164 . 1 1 39 39 VAL CB C 13 35.007 0.3 . 1 . . . . . 124 VAL CB . 27541 1 165 . 1 1 39 39 VAL N N 15 125.348 0.3 . 1 . . . . . 124 VAL N . 27541 1 166 . 1 1 40 40 ASP H H 1 6.850 0.020 . 1 . . . . . 125 ASP H . 27541 1 167 . 1 1 40 40 ASP C C 13 175.327 0.3 . 1 . . . . . 125 ASP C . 27541 1 168 . 1 1 40 40 ASP CA C 13 55.316 0.3 . 1 . . . . . 125 ASP CA . 27541 1 169 . 1 1 40 40 ASP CB C 13 39.068 0.3 . 1 . . . . . 125 ASP CB . 27541 1 170 . 1 1 40 40 ASP N N 15 115.933 0.3 . 1 . . . . . 125 ASP N . 27541 1 171 . 1 1 41 41 LYS H H 1 9.389 0.020 . 1 . . . . . 126 LYS H . 27541 1 172 . 1 1 41 41 LYS C C 13 175.674 0.3 . 1 . . . . . 126 LYS C . 27541 1 173 . 1 1 41 41 LYS CA C 13 53.304 0.3 . 1 . . . . . 126 LYS CA . 27541 1 174 . 1 1 41 41 LYS CB C 13 33.214 0.3 . 1 . . . . . 126 LYS CB . 27541 1 175 . 1 1 41 41 LYS N N 15 117.685 0.3 . 1 . . . . . 126 LYS N . 27541 1 176 . 1 1 42 42 ASN H H 1 8.486 0.020 . 1 . . . . . 127 ASN H . 27541 1 177 . 1 1 42 42 ASN CA C 13 52.327 0.3 . 1 . . . . . 127 ASN CA . 27541 1 178 . 1 1 42 42 ASN CB C 13 38.643 0.3 . 1 . . . . . 127 ASN CB . 27541 1 179 . 1 1 42 42 ASN N N 15 118.918 0.3 . 1 . . . . . 127 ASN N . 27541 1 180 . 1 1 43 43 ILE H H 1 8.986 0.020 . 1 . . . . . 128 ILE H . 27541 1 181 . 1 1 43 43 ILE C C 13 175.098 0.3 . 1 . . . . . 128 ILE C . 27541 1 182 . 1 1 43 43 ILE CA C 13 58.754 0.3 . 1 . . . . . 128 ILE CA . 27541 1 183 . 1 1 43 43 ILE CB C 13 39.790 0.3 . 1 . . . . . 128 ILE CB . 27541 1 184 . 1 1 43 43 ILE N N 15 126.058 0.3 . 1 . . . . . 128 ILE N . 27541 1 185 . 1 1 44 44 THR H H 1 9.391 0.020 . 1 . . . . . 129 THR H . 27541 1 186 . 1 1 44 44 THR C C 13 174.171 0.3 . 1 . . . . . 129 THR C . 27541 1 187 . 1 1 44 44 THR CA C 13 61.030 0.3 . 1 . . . . . 129 THR CA . 27541 1 188 . 1 1 44 44 THR CB C 13 70.458 0.3 . 1 . . . . . 129 THR CB . 27541 1 189 . 1 1 44 44 THR N N 15 123.809 0.3 . 1 . . . . . 129 THR N . 27541 1 190 . 1 1 45 45 LEU H H 1 8.906 0.020 . 1 . . . . . 130 LEU H . 27541 1 191 . 1 1 45 45 LEU C C 13 174.132 0.3 . 1 . . . . . 130 LEU C . 27541 1 192 . 1 1 45 45 LEU CA C 13 53.489 0.3 . 1 . . . . . 130 LEU CA . 27541 1 193 . 1 1 45 45 LEU CB C 13 40.314 0.3 . 1 . . . . . 130 LEU CB . 27541 1 194 . 1 1 45 45 LEU N N 15 124.910 0.3 . 1 . . . . . 130 LEU N . 27541 1 195 . 1 1 46 46 LYS H H 1 8.942 0.020 . 1 . . . . . 131 LYS H . 27541 1 196 . 1 1 46 46 LYS C C 13 174.737 0.3 . 1 . . . . . 131 LYS C . 27541 1 197 . 1 1 46 46 LYS CA C 13 55.033 0.3 . 1 . . . . . 131 LYS CA . 27541 1 198 . 1 1 46 46 LYS CB C 13 36.002 0.3 . 1 . . . . . 131 LYS CB . 27541 1 199 . 1 1 46 46 LYS N N 15 120.954 0.3 . 1 . . . . . 131 LYS N . 27541 1 200 . 1 1 47 47 ALA H H 1 10.481 0.020 . 1 . . . . . 132 ALA H . 27541 1 201 . 1 1 47 47 ALA C C 13 173.360 0.3 . 1 . . . . . 132 ALA C . 27541 1 202 . 1 1 47 47 ALA CA C 13 51.042 0.3 . 1 . . . . . 132 ALA CA . 27541 1 203 . 1 1 47 47 ALA CB C 13 24.683 0.3 . 1 . . . . . 132 ALA CB . 27541 1 204 . 1 1 47 47 ALA N N 15 122.818 0.3 . 1 . . . . . 132 ALA N . 27541 1 205 . 1 1 48 48 ASN H H 1 8.774 0.020 . 1 . . . . . 133 ASN H . 27541 1 206 . 1 1 48 48 ASN C C 13 172.265 0.3 . 1 . . . . . 133 ASN C . 27541 1 207 . 1 1 48 48 ASN CA C 13 51.010 0.3 . 1 . . . . . 133 ASN CA . 27541 1 208 . 1 1 48 48 ASN N N 15 117.667 0.3 . 1 . . . . . 133 ASN N . 27541 1 209 . 1 1 50 50 SER H H 1 9.565 0.020 . 1 . . . . . 135 SER H . 27541 1 210 . 1 1 50 50 SER C C 13 175.181 0.3 . 1 . . . . . 135 SER C . 27541 1 211 . 1 1 50 50 SER CA C 13 55.851 0.3 . 1 . . . . . 135 SER CA . 27541 1 212 . 1 1 50 50 SER CB C 13 65.902 0.3 . 1 . . . . . 135 SER CB . 27541 1 213 . 1 1 50 50 SER N N 15 114.680 0.3 . 1 . . . . . 135 SER N . 27541 1 214 . 1 1 51 51 VAL H H 1 8.608 0.020 . 1 . . . . . 136 VAL H . 27541 1 215 . 1 1 51 51 VAL C C 13 177.445 0.3 . 1 . . . . . 136 VAL C . 27541 1 216 . 1 1 51 51 VAL N N 15 118.981 0.3 . 1 . . . . . 136 VAL N . 27541 1 217 . 1 1 52 52 ILE H H 1 8.679 0.020 . 1 . . . . . 137 ILE H . 27541 1 218 . 1 1 52 52 ILE C C 13 174.683 0.3 . 1 . . . . . 137 ILE C . 27541 1 219 . 1 1 52 52 ILE CA C 13 59.639 0.3 . 1 . . . . . 137 ILE CA . 27541 1 220 . 1 1 52 52 ILE CB C 13 39.862 0.3 . 1 . . . . . 137 ILE CB . 27541 1 221 . 1 1 52 52 ILE N N 15 123.393 0.3 . 1 . . . . . 137 ILE N . 27541 1 222 . 1 1 53 53 PHE H H 1 8.853 0.020 . 1 . . . . . 138 PHE H . 27541 1 223 . 1 1 53 53 PHE C C 13 175.111 0.3 . 1 . . . . . 138 PHE C . 27541 1 224 . 1 1 53 53 PHE CA C 13 59.402 0.3 . 1 . . . . . 138 PHE CA . 27541 1 225 . 1 1 53 53 PHE CB C 13 35.838 0.3 . 1 . . . . . 138 PHE CB . 27541 1 226 . 1 1 53 53 PHE N N 15 124.301 0.3 . 1 . . . . . 138 PHE N . 27541 1 227 . 1 1 55 55 ARG H H 1 8.253 0.020 . 1 . . . . . 140 ARG H . 27541 1 228 . 1 1 55 55 ARG C C 13 174.553 0.3 . 1 . . . . . 140 ARG C . 27541 1 229 . 1 1 55 55 ARG CA C 13 53.987 0.3 . 1 . . . . . 140 ARG CA . 27541 1 230 . 1 1 55 55 ARG CB C 13 32.528 0.3 . 1 . . . . . 140 ARG CB . 27541 1 231 . 1 1 55 55 ARG N N 15 117.809 0.3 . 1 . . . . . 140 ARG N . 27541 1 232 . 1 1 56 56 LEU H H 1 8.565 0.020 . 1 . . . . . 141 LEU H . 27541 1 233 . 1 1 56 56 LEU C C 13 174.565 0.3 . 1 . . . . . 141 LEU C . 27541 1 234 . 1 1 56 56 LEU CA C 13 57.205 0.3 . 1 . . . . . 141 LEU CA . 27541 1 235 . 1 1 56 56 LEU CB C 13 40.737 0.3 . 1 . . . . . 141 LEU CB . 27541 1 236 . 1 1 56 56 LEU N N 15 122.942 0.3 . 1 . . . . . 141 LEU N . 27541 1 237 . 1 1 62 62 LEU H H 1 8.574 0.020 . 1 . . . . . 147 LEU H . 27541 1 238 . 1 1 62 62 LEU C C 13 175.876 0.3 . 1 . . . . . 147 LEU C . 27541 1 239 . 1 1 62 62 LEU CA C 13 53.606 0.3 . 1 . . . . . 147 LEU CA . 27541 1 240 . 1 1 62 62 LEU CB C 13 45.042 0.3 . 1 . . . . . 147 LEU CB . 27541 1 241 . 1 1 62 62 LEU N N 15 127.520 0.3 . 1 . . . . . 147 LEU N . 27541 1 242 . 1 1 63 63 ARG H H 1 9.525 0.020 . 1 . . . . . 148 ARG H . 27541 1 243 . 1 1 63 63 ARG C C 13 171.567 0.3 . 1 . . . . . 148 ARG C . 27541 1 244 . 1 1 63 63 ARG N N 15 125.019 0.3 . 1 . . . . . 148 ARG N . 27541 1 245 . 1 1 64 64 ALA H H 1 7.756 0.020 . 1 . . . . . 149 ALA H . 27541 1 246 . 1 1 64 64 ALA C C 13 174.791 0.3 . 1 . . . . . 149 ALA C . 27541 1 247 . 1 1 64 64 ALA CA C 13 48.587 0.3 . 1 . . . . . 149 ALA CA . 27541 1 248 . 1 1 64 64 ALA CB C 13 20.671 0.3 . 1 . . . . . 149 ALA CB . 27541 1 249 . 1 1 64 64 ALA N N 15 123.927 0.3 . 1 . . . . . 149 ALA N . 27541 1 250 . 1 1 65 65 PHE H H 1 8.998 0.020 . 1 . . . . . 150 PHE H . 27541 1 251 . 1 1 65 65 PHE C C 13 177.588 0.3 . 1 . . . . . 150 PHE C . 27541 1 252 . 1 1 65 65 PHE CA C 13 55.593 0.3 . 1 . . . . . 150 PHE CA . 27541 1 253 . 1 1 65 65 PHE CB C 13 42.316 0.3 . 1 . . . . . 150 PHE CB . 27541 1 254 . 1 1 65 65 PHE N N 15 120.954 0.3 . 1 . . . . . 150 PHE N . 27541 1 255 . 1 1 66 66 THR H H 1 9.287 0.020 . 1 . . . . . 151 THR H . 27541 1 256 . 1 1 66 66 THR C C 13 177.651 0.3 . 1 . . . . . 151 THR C . 27541 1 257 . 1 1 66 66 THR CA C 13 60.427 0.3 . 1 . . . . . 151 THR CA . 27541 1 258 . 1 1 66 66 THR CB C 13 70.470 0.3 . 1 . . . . . 151 THR CB . 27541 1 259 . 1 1 66 66 THR N N 15 112.003 0.3 . 1 . . . . . 151 THR N . 27541 1 260 . 1 1 67 67 GLU H H 1 9.320 0.020 . 1 . . . . . 152 GLU H . 27541 1 261 . 1 1 67 67 GLU C C 13 177.725 0.3 . 1 . . . . . 152 GLU C . 27541 1 262 . 1 1 67 67 GLU CA C 13 58.955 0.3 . 1 . . . . . 152 GLU CA . 27541 1 263 . 1 1 67 67 GLU CB C 13 28.493 0.3 . 1 . . . . . 152 GLU CB . 27541 1 264 . 1 1 67 67 GLU N N 15 122.910 0.3 . 1 . . . . . 152 GLU N . 27541 1 265 . 1 1 68 68 GLU H H 1 8.185 0.020 . 1 . . . . . 153 GLU H . 27541 1 266 . 1 1 68 68 GLU C C 13 176.842 0.3 . 1 . . . . . 153 GLU C . 27541 1 267 . 1 1 68 68 GLU CA C 13 56.747 0.3 . 1 . . . . . 153 GLU CA . 27541 1 268 . 1 1 68 68 GLU CB C 13 28.211 0.3 . 1 . . . . . 153 GLU CB . 27541 1 269 . 1 1 68 68 GLU N N 15 115.849 0.3 . 1 . . . . . 153 GLU N . 27541 1 270 . 1 1 69 69 GLY H H 1 8.187 0.020 . 1 . . . . . 154 GLY H . 27541 1 271 . 1 1 69 69 GLY C C 13 173.714 0.3 . 1 . . . . . 154 GLY C . 27541 1 272 . 1 1 69 69 GLY CA C 13 44.713 0.3 . 1 . . . . . 154 GLY CA . 27541 1 273 . 1 1 69 69 GLY N N 15 107.910 0.3 . 1 . . . . . 154 GLY N . 27541 1 274 . 1 1 70 70 ALA H H 1 7.291 0.020 . 1 . . . . . 155 ALA H . 27541 1 275 . 1 1 70 70 ALA C C 13 176.698 0.3 . 1 . . . . . 155 ALA C . 27541 1 276 . 1 1 70 70 ALA CA C 13 51.157 0.3 . 1 . . . . . 155 ALA CA . 27541 1 277 . 1 1 70 70 ALA CB C 13 18.300 0.3 . 1 . . . . . 155 ALA CB . 27541 1 278 . 1 1 70 70 ALA N N 15 122.543 0.3 . 1 . . . . . 155 ALA N . 27541 1 279 . 1 1 71 71 ILE H H 1 8.194 0.020 . 1 . . . . . 156 ILE H . 27541 1 280 . 1 1 71 71 ILE C C 13 176.378 0.3 . 1 . . . . . 156 ILE C . 27541 1 281 . 1 1 71 71 ILE CA C 13 60.534 0.3 . 1 . . . . . 156 ILE CA . 27541 1 282 . 1 1 71 71 ILE CB C 13 36.973 0.3 . 1 . . . . . 156 ILE CB . 27541 1 283 . 1 1 71 71 ILE N N 15 122.619 0.3 . 1 . . . . . 156 ILE N . 27541 1 284 . 1 1 72 72 VAL H H 1 8.124 0.020 . 1 . . . . . 157 VAL H . 27541 1 285 . 1 1 72 72 VAL C C 13 175.002 0.3 . 1 . . . . . 157 VAL C . 27541 1 286 . 1 1 72 72 VAL CA C 13 59.982 0.3 . 1 . . . . . 157 VAL CA . 27541 1 287 . 1 1 72 72 VAL CB C 13 33.245 0.3 . 1 . . . . . 157 VAL CB . 27541 1 288 . 1 1 72 72 VAL N N 15 113.749 0.3 . 1 . . . . . 157 VAL N . 27541 1 289 . 1 1 73 73 GLY H H 1 6.785 0.020 . 1 . . . . . 158 GLY H . 27541 1 290 . 1 1 73 73 GLY C C 13 170.912 0.3 . 1 . . . . . 158 GLY C . 27541 1 291 . 1 1 73 73 GLY CA C 13 45.424 0.3 . 1 . . . . . 158 GLY CA . 27541 1 292 . 1 1 73 73 GLY N N 15 106.102 0.3 . 1 . . . . . 158 GLY N . 27541 1 293 . 1 1 74 74 GLU H H 1 9.570 0.020 . 1 . . . . . 159 GLU H . 27541 1 294 . 1 1 74 74 GLU C C 13 174.164 0.3 . 1 . . . . . 159 GLU C . 27541 1 295 . 1 1 74 74 GLU CA C 13 55.320 0.3 . 1 . . . . . 159 GLU CA . 27541 1 296 . 1 1 74 74 GLU CB C 13 36.129 0.3 . 1 . . . . . 159 GLU CB . 27541 1 297 . 1 1 74 74 GLU N N 15 120.510 0.3 . 1 . . . . . 159 GLU N . 27541 1 298 . 1 1 75 75 ILE H H 1 9.054 0.020 . 1 . . . . . 160 ILE H . 27541 1 299 . 1 1 75 75 ILE C C 13 174.129 0.3 . 1 . . . . . 160 ILE C . 27541 1 300 . 1 1 75 75 ILE CA C 13 60.353 0.3 . 1 . . . . . 160 ILE CA . 27541 1 301 . 1 1 75 75 ILE CB C 13 39.807 0.3 . 1 . . . . . 160 ILE CB . 27541 1 302 . 1 1 75 75 ILE N N 15 123.573 0.3 . 1 . . . . . 160 ILE N . 27541 1 303 . 1 1 76 76 SER H H 1 9.020 0.020 . 1 . . . . . 161 SER H . 27541 1 304 . 1 1 76 76 SER C C 13 171.449 0.3 . 1 . . . . . 161 SER C . 27541 1 305 . 1 1 76 76 SER CA C 13 53.598 0.3 . 1 . . . . . 161 SER CA . 27541 1 306 . 1 1 76 76 SER CB C 13 65.072 0.3 . 1 . . . . . 161 SER CB . 27541 1 307 . 1 1 76 76 SER N N 15 119.429 0.3 . 1 . . . . . 161 SER N . 27541 1 308 . 1 1 80 80 SER H H 1 7.621 0.020 . 1 . . . . . 165 SER H . 27541 1 309 . 1 1 80 80 SER C C 13 172.773 0.3 . 1 . . . . . 165 SER C . 27541 1 310 . 1 1 80 80 SER CA C 13 57.031 0.3 . 1 . . . . . 165 SER CA . 27541 1 311 . 1 1 80 80 SER CB C 13 64.518 0.3 . 1 . . . . . 165 SER CB . 27541 1 312 . 1 1 80 80 SER N N 15 115.483 0.3 . 1 . . . . . 165 SER N . 27541 1 313 . 1 1 81 81 LEU H H 1 8.254 0.020 . 1 . . . . . 166 LEU H . 27541 1 314 . 1 1 81 81 LEU C C 13 175.957 0.3 . 1 . . . . . 166 LEU C . 27541 1 315 . 1 1 81 81 LEU CA C 13 52.151 0.3 . 1 . . . . . 166 LEU CA . 27541 1 316 . 1 1 81 81 LEU CB C 13 41.344 0.3 . 1 . . . . . 166 LEU CB . 27541 1 317 . 1 1 81 81 LEU N N 15 122.052 0.3 . 1 . . . . . 166 LEU N . 27541 1 318 . 1 1 83 83 GLY H H 1 8.582 0.020 . 1 . . . . . 168 GLY H . 27541 1 319 . 1 1 83 83 GLY C C 13 173.753 0.3 . 1 . . . . . 168 GLY C . 27541 1 320 . 1 1 83 83 GLY CA C 13 44.121 0.3 . 1 . . . . . 168 GLY CA . 27541 1 321 . 1 1 83 83 GLY N N 15 109.820 0.3 . 1 . . . . . 168 GLY N . 27541 1 322 . 1 1 84 84 HIS H H 1 7.968 0.020 . 1 . . . . . 169 HIS H . 27541 1 323 . 1 1 84 84 HIS C C 13 174.647 0.3 . 1 . . . . . 169 HIS C . 27541 1 324 . 1 1 84 84 HIS CA C 13 56.167 0.3 . 1 . . . . . 169 HIS CA . 27541 1 325 . 1 1 84 84 HIS CB C 13 29.574 0.3 . 1 . . . . . 169 HIS CB . 27541 1 326 . 1 1 84 84 HIS N N 15 117.254 0.3 . 1 . . . . . 169 HIS N . 27541 1 327 . 1 1 85 85 THR H H 1 9.530 0.020 . 1 . . . . . 170 THR H . 27541 1 328 . 1 1 85 85 THR C C 13 176.022 0.3 . 1 . . . . . 170 THR C . 27541 1 329 . 1 1 85 85 THR CA C 13 59.317 0.3 . 1 . . . . . 170 THR CA . 27541 1 330 . 1 1 85 85 THR CB C 13 72.787 0.3 . 1 . . . . . 170 THR CB . 27541 1 331 . 1 1 85 85 THR N N 15 111.185 0.3 . 1 . . . . . 170 THR N . 27541 1 332 . 1 1 86 86 ASP H H 1 9.147 0.020 . 1 . . . . . 171 ASP H . 27541 1 333 . 1 1 86 86 ASP C C 13 178.193 0.3 . 1 . . . . . 171 ASP C . 27541 1 334 . 1 1 86 86 ASP CA C 13 56.910 0.3 . 1 . . . . . 171 ASP CA . 27541 1 335 . 1 1 86 86 ASP CB C 13 38.627 0.3 . 1 . . . . . 171 ASP CB . 27541 1 336 . 1 1 86 86 ASP N N 15 120.094 0.3 . 1 . . . . . 171 ASP N . 27541 1 337 . 1 1 87 87 LYS H H 1 7.892 0.020 . 1 . . . . . 172 LYS H . 27541 1 338 . 1 1 87 87 LYS CA C 13 58.466 0.3 . 1 . . . . . 172 LYS CA . 27541 1 339 . 1 1 87 87 LYS CB C 13 31.085 0.3 . 1 . . . . . 172 LYS CB . 27541 1 340 . 1 1 87 87 LYS N N 15 121.741 0.3 . 1 . . . . . 172 LYS N . 27541 1 341 . 1 1 88 88 ASP H H 1 7.516 0.020 . 1 . . . . . 173 ASP H . 27541 1 342 . 1 1 88 88 ASP C C 13 178.780 0.3 . 1 . . . . . 173 ASP C . 27541 1 343 . 1 1 88 88 ASP CA C 13 57.035 0.3 . 1 . . . . . 173 ASP CA . 27541 1 344 . 1 1 88 88 ASP CB C 13 40.975 0.3 . 1 . . . . . 173 ASP CB . 27541 1 345 . 1 1 88 88 ASP N N 15 118.777 0.3 . 1 . . . . . 173 ASP N . 27541 1 346 . 1 1 89 89 VAL H H 1 7.839 0.020 . 1 . . . . . 174 VAL H . 27541 1 347 . 1 1 89 89 VAL CA C 13 66.462 0.3 . 1 . . . . . 174 VAL CA . 27541 1 348 . 1 1 89 89 VAL CB C 13 30.391 0.3 . 1 . . . . . 174 VAL CB . 27541 1 349 . 1 1 89 89 VAL N N 15 120.059 0.3 . 1 . . . . . 174 VAL N . 27541 1 350 . 1 1 91 91 ASN H H 1 7.949 0.020 . 1 . . . . . 176 ASN H . 27541 1 351 . 1 1 91 91 ASN C C 13 177.212 0.3 . 1 . . . . . 176 ASN C . 27541 1 352 . 1 1 91 91 ASN CA C 13 55.469 0.3 . 1 . . . . . 176 ASN CA . 27541 1 353 . 1 1 91 91 ASN CB C 13 37.872 0.3 . 1 . . . . . 176 ASN CB . 27541 1 354 . 1 1 91 91 ASN N N 15 115.886 0.3 . 1 . . . . . 176 ASN N . 27541 1 355 . 1 1 92 92 ALA H H 1 8.299 0.020 . 1 . . . . . 177 ALA H . 27541 1 356 . 1 1 92 92 ALA C C 13 178.690 0.3 . 1 . . . . . 177 ALA C . 27541 1 357 . 1 1 92 92 ALA CA C 13 54.721 0.3 . 1 . . . . . 177 ALA CA . 27541 1 358 . 1 1 92 92 ALA CB C 13 18.424 0.3 . 1 . . . . . 177 ALA CB . 27541 1 359 . 1 1 92 92 ALA N N 15 121.527 0.3 . 1 . . . . . 177 ALA N . 27541 1 360 . 1 1 95 95 ILE H H 1 7.880 0.020 . 1 . . . . . 180 ILE H . 27541 1 361 . 1 1 95 95 ILE C C 13 178.753 0.3 . 1 . . . . . 180 ILE C . 27541 1 362 . 1 1 95 95 ILE CB C 13 36.914 0.3 . 1 . . . . . 180 ILE CB . 27541 1 363 . 1 1 95 95 ILE N N 15 121.081 0.3 . 1 . . . . . 180 ILE N . 27541 1 364 . 1 1 96 96 LEU H H 1 8.034 0.020 . 1 . . . . . 181 LEU H . 27541 1 365 . 1 1 96 96 LEU C C 13 177.678 0.3 . 1 . . . . . 181 LEU C . 27541 1 366 . 1 1 96 96 LEU CA C 13 57.591 0.3 . 1 . . . . . 181 LEU CA . 27541 1 367 . 1 1 96 96 LEU CB C 13 41.421 0.3 . 1 . . . . . 181 LEU CB . 27541 1 368 . 1 1 96 96 LEU N N 15 123.046 0.3 . 1 . . . . . 181 LEU N . 27541 1 369 . 1 1 97 97 ILE H H 1 9.063 0.020 . 1 . . . . . 182 ILE H . 27541 1 370 . 1 1 97 97 ILE C C 13 178.415 0.3 . 1 . . . . . 182 ILE C . 27541 1 371 . 1 1 97 97 ILE CA C 13 66.884 0.3 . 1 . . . . . 182 ILE CA . 27541 1 372 . 1 1 97 97 ILE CB C 13 37.025 0.3 . 1 . . . . . 182 ILE CB . 27541 1 373 . 1 1 97 97 ILE N N 15 117.449 0.3 . 1 . . . . . 182 ILE N . 27541 1 374 . 1 1 98 98 GLY H H 1 8.253 0.020 . 1 . . . . . 183 GLY H . 27541 1 375 . 1 1 98 98 GLY C C 13 177.400 0.3 . 1 . . . . . 183 GLY C . 27541 1 376 . 1 1 98 98 GLY CA C 13 46.450 0.3 . 1 . . . . . 183 GLY CA . 27541 1 377 . 1 1 98 98 GLY N N 15 105.010 0.3 . 1 . . . . . 183 GLY N . 27541 1 378 . 1 1 99 99 GLY H H 1 8.151 0.020 . 1 . . . . . 184 GLY H . 27541 1 379 . 1 1 99 99 GLY C C 13 176.505 0.3 . 1 . . . . . 184 GLY C . 27541 1 380 . 1 1 99 99 GLY CA C 13 46.386 0.3 . 1 . . . . . 184 GLY CA . 27541 1 381 . 1 1 99 99 GLY N N 15 109.485 0.3 . 1 . . . . . 184 GLY N . 27541 1 382 . 1 1 101 101 GLU H H 1 9.528 0.020 . 1 . . . . . 186 GLU H . 27541 1 383 . 1 1 101 101 GLU C C 13 180.092 0.3 . 1 . . . . . 186 GLU C . 27541 1 384 . 1 1 101 101 GLU CA C 13 59.624 0.3 . 1 . . . . . 186 GLU CA . 27541 1 385 . 1 1 101 101 GLU CB C 13 28.327 0.3 . 1 . . . . . 186 GLU CB . 27541 1 386 . 1 1 101 101 GLU N N 15 123.145 0.3 . 1 . . . . . 186 GLU N . 27541 1 387 . 1 1 102 102 ALA H H 1 7.846 0.020 . 1 . . . . . 187 ALA H . 27541 1 388 . 1 1 102 102 ALA C C 13 177.691 0.3 . 1 . . . . . 187 ALA C . 27541 1 389 . 1 1 102 102 ALA CA C 13 53.878 0.3 . 1 . . . . . 187 ALA CA . 27541 1 390 . 1 1 102 102 ALA CB C 13 17.064 0.3 . 1 . . . . . 187 ALA CB . 27541 1 391 . 1 1 102 102 ALA N N 15 121.964 0.3 . 1 . . . . . 187 ALA N . 27541 1 392 . 1 1 103 103 ASN H H 1 7.067 0.020 . 1 . . . . . 188 ASN H . 27541 1 393 . 1 1 103 103 ASN C C 13 172.930 0.3 . 1 . . . . . 188 ASN C . 27541 1 394 . 1 1 103 103 ASN CA C 13 51.306 0.3 . 1 . . . . . 188 ASN CA . 27541 1 395 . 1 1 103 103 ASN CB C 13 38.148 0.3 . 1 . . . . . 188 ASN CB . 27541 1 396 . 1 1 103 103 ASN N N 15 116.439 0.3 . 1 . . . . . 188 ASN N . 27541 1 397 . 1 1 104 104 ASP H H 1 7.817 0.020 . 1 . . . . . 189 ASP H . 27541 1 398 . 1 1 104 104 ASP C C 13 175.051 0.3 . 1 . . . . . 189 ASP C . 27541 1 399 . 1 1 104 104 ASP CA C 13 55.802 0.3 . 1 . . . . . 189 ASP CA . 27541 1 400 . 1 1 104 104 ASP CB C 13 37.863 0.3 . 1 . . . . . 189 ASP CB . 27541 1 401 . 1 1 104 104 ASP N N 15 111.268 0.3 . 1 . . . . . 189 ASP N . 27541 1 402 . 1 1 105 105 ASN H H 1 7.322 0.020 . 1 . . . . . 190 ASN H . 27541 1 403 . 1 1 105 105 ASN C C 13 175.347 0.3 . 1 . . . . . 190 ASN C . 27541 1 404 . 1 1 105 105 ASN CA C 13 52.361 0.3 . 1 . . . . . 190 ASN CA . 27541 1 405 . 1 1 105 105 ASN CB C 13 40.316 0.3 . 1 . . . . . 190 ASN CB . 27541 1 406 . 1 1 105 105 ASN N N 15 112.496 0.3 . 1 . . . . . 190 ASN N . 27541 1 407 . 1 1 106 106 THR H H 1 8.638 0.020 . 1 . . . . . 191 THR H . 27541 1 408 . 1 1 106 106 THR C C 13 173.754 0.3 . 1 . . . . . 191 THR C . 27541 1 409 . 1 1 106 106 THR CA C 13 61.325 0.3 . 1 . . . . . 191 THR CA . 27541 1 410 . 1 1 106 106 THR CB C 13 69.603 0.3 . 1 . . . . . 191 THR CB . 27541 1 411 . 1 1 106 106 THR N N 15 116.927 0.3 . 1 . . . . . 191 THR N . 27541 1 412 . 1 1 107 107 VAL H H 1 9.294 0.020 . 1 . . . . . 192 VAL H . 27541 1 413 . 1 1 107 107 VAL C C 13 174.741 0.3 . 1 . . . . . 192 VAL C . 27541 1 414 . 1 1 107 107 VAL CA C 13 60.441 0.3 . 1 . . . . . 192 VAL CA . 27541 1 415 . 1 1 107 107 VAL CB C 13 32.440 0.3 . 1 . . . . . 192 VAL CB . 27541 1 416 . 1 1 107 107 VAL N N 15 125.567 0.3 . 1 . . . . . 192 VAL N . 27541 1 417 . 1 1 108 108 ARG H H 1 9.133 0.020 . 1 . . . . . 193 ARG H . 27541 1 418 . 1 1 108 108 ARG C C 13 174.830 0.3 . 1 . . . . . 193 ARG C . 27541 1 419 . 1 1 108 108 ARG CA C 13 53.353 0.3 . 1 . . . . . 193 ARG CA . 27541 1 420 . 1 1 108 108 ARG CB C 13 31.892 0.3 . 1 . . . . . 193 ARG CB . 27541 1 421 . 1 1 108 108 ARG N N 15 127.322 0.3 . 1 . . . . . 193 ARG N . 27541 1 422 . 1 1 109 109 VAL H H 1 8.712 0.020 . 1 . . . . . 194 VAL H . 27541 1 423 . 1 1 109 109 VAL C C 13 175.903 0.3 . 1 . . . . . 194 VAL C . 27541 1 424 . 1 1 109 109 VAL N N 15 118.603 0.3 . 1 . . . . . 194 VAL N . 27541 1 425 . 1 1 110 110 SER H H 1 7.890 0.020 . 1 . . . . . 195 SER H . 27541 1 426 . 1 1 110 110 SER CA C 13 57.876 0.3 . 1 . . . . . 195 SER CA . 27541 1 427 . 1 1 110 110 SER CB C 13 63.897 0.3 . 1 . . . . . 195 SER CB . 27541 1 428 . 1 1 110 110 SER N N 15 120.520 0.3 . 1 . . . . . 195 SER N . 27541 1 429 . 1 1 111 111 GLU H H 1 9.082 0.020 . 1 . . . . . 196 GLU H . 27541 1 430 . 1 1 111 111 GLU C C 13 179.079 0.3 . 1 . . . . . 196 GLU C . 27541 1 431 . 1 1 111 111 GLU CA C 13 59.310 0.3 . 1 . . . . . 196 GLU CA . 27541 1 432 . 1 1 111 111 GLU CB C 13 28.562 0.3 . 1 . . . . . 196 GLU CB . 27541 1 433 . 1 1 111 111 GLU N N 15 121.520 0.3 . 1 . . . . . 196 GLU N . 27541 1 434 . 1 1 112 112 THR H H 1 8.187 0.020 . 1 . . . . . 197 THR H . 27541 1 435 . 1 1 112 112 THR N N 15 112.987 0.3 . 1 . . . . . 197 THR N . 27541 1 436 . 1 1 119 119 ARG H H 1 7.681 0.020 . 1 . . . . . 204 ARG H . 27541 1 437 . 1 1 119 119 ARG C C 13 175.347 0.3 . 1 . . . . . 204 ARG C . 27541 1 438 . 1 1 119 119 ARG CA C 13 55.419 0.3 . 1 . . . . . 204 ARG CA . 27541 1 439 . 1 1 119 119 ARG CB C 13 29.599 0.3 . 1 . . . . . 204 ARG CB . 27541 1 440 . 1 1 119 119 ARG N N 15 120.892 0.3 . 1 . . . . . 204 ARG N . 27541 1 441 . 1 1 120 120 SER H H 1 7.860 0.020 . 1 . . . . . 205 SER H . 27541 1 442 . 1 1 120 120 SER C C 13 178.711 0.3 . 1 . . . . . 205 SER C . 27541 1 443 . 1 1 120 120 SER CA C 13 59.605 0.3 . 1 . . . . . 205 SER CA . 27541 1 444 . 1 1 120 120 SER CB C 13 64.499 0.3 . 1 . . . . . 205 SER CB . 27541 1 445 . 1 1 120 120 SER N N 15 122.203 0.3 . 1 . . . . . 205 SER N . 27541 1 stop_ save_