data_27539 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27539 _Entry.Title ; Influenza A virus non-structural protein 1 (NS1) effector domain ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-07-11 _Entry.Accession_date 2018-07-11 _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. . . 27539 2 Chad Petit . M. . . 27539 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27539 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 185 27539 '15N chemical shifts' 99 27539 '1H chemical shifts' 99 27539 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 . 27539 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 27541 'Influenza A virus (2013 H7N9 strain) non-structural protein 1 effector domain' 27539 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27539 _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. . . 27539 1 2 Alex Jureka . S. . . 27539 1 3 Sally Fallahat . . . . 27539 1 4 Todd Green . J. . . 27539 1 5 Chad Petit . M. . . 27539 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID JJ3297 27539 1 NS1 27539 1 'effector domain' 27539 1 influenza 27539 1 inhibitor 27539 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27539 _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 . . . 27539 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 6DGK . . X-ray 1.9 'X-ray structure of the exact construct used in this study' . 27539 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_NS1_Effector_Domain _Entity.Sf_category entity _Entity.Sf_framecode NS1_Effector_Domain _Entity.Entry_ID 27539 _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 ; ASRYLTDMTLEEMSRDWFML MPKQKVAGSLCIRMDQAIMD KNIILKANFSVIFDRLETLI LLRAFTEEGAIVGEISPLPS LPGHTDEDVKNAVGVLIGGL EANDNTVRVSETLQRFAWRS ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details ; Construct consists of residues 86-205. The sequence provided begins and ends at these positions. ; _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 . _Entity.Mutation W187A _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'Non-structural protein 1 effector domain from the A/Brevig Mission/1918/1/H1N1 strain of Influenza A virus.' _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 . 27539 1 2 87 SER . 27539 1 3 88 ARG . 27539 1 4 89 TYR . 27539 1 5 90 LEU . 27539 1 6 91 THR . 27539 1 7 92 ASP . 27539 1 8 93 MET . 27539 1 9 94 THR . 27539 1 10 95 LEU . 27539 1 11 96 GLU . 27539 1 12 97 GLU . 27539 1 13 98 MET . 27539 1 14 99 SER . 27539 1 15 100 ARG . 27539 1 16 101 ASP . 27539 1 17 102 TRP . 27539 1 18 103 PHE . 27539 1 19 104 MET . 27539 1 20 105 LEU . 27539 1 21 106 MET . 27539 1 22 107 PRO . 27539 1 23 108 LYS . 27539 1 24 109 GLN . 27539 1 25 110 LYS . 27539 1 26 111 VAL . 27539 1 27 112 ALA . 27539 1 28 113 GLY . 27539 1 29 114 SER . 27539 1 30 115 LEU . 27539 1 31 116 CYS . 27539 1 32 117 ILE . 27539 1 33 118 ARG . 27539 1 34 119 MET . 27539 1 35 120 ASP . 27539 1 36 121 GLN . 27539 1 37 122 ALA . 27539 1 38 123 ILE . 27539 1 39 124 MET . 27539 1 40 125 ASP . 27539 1 41 126 LYS . 27539 1 42 127 ASN . 27539 1 43 128 ILE . 27539 1 44 129 ILE . 27539 1 45 130 LEU . 27539 1 46 131 LYS . 27539 1 47 132 ALA . 27539 1 48 133 ASN . 27539 1 49 134 PHE . 27539 1 50 135 SER . 27539 1 51 136 VAL . 27539 1 52 137 ILE . 27539 1 53 138 PHE . 27539 1 54 139 ASP . 27539 1 55 140 ARG . 27539 1 56 141 LEU . 27539 1 57 142 GLU . 27539 1 58 143 THR . 27539 1 59 144 LEU . 27539 1 60 145 ILE . 27539 1 61 146 LEU . 27539 1 62 147 LEU . 27539 1 63 148 ARG . 27539 1 64 149 ALA . 27539 1 65 150 PHE . 27539 1 66 151 THR . 27539 1 67 152 GLU . 27539 1 68 153 GLU . 27539 1 69 154 GLY . 27539 1 70 155 ALA . 27539 1 71 156 ILE . 27539 1 72 157 VAL . 27539 1 73 158 GLY . 27539 1 74 159 GLU . 27539 1 75 160 ILE . 27539 1 76 161 SER . 27539 1 77 162 PRO . 27539 1 78 163 LEU . 27539 1 79 164 PRO . 27539 1 80 165 SER . 27539 1 81 166 LEU . 27539 1 82 167 PRO . 27539 1 83 168 GLY . 27539 1 84 169 HIS . 27539 1 85 170 THR . 27539 1 86 171 ASP . 27539 1 87 172 GLU . 27539 1 88 173 ASP . 27539 1 89 174 VAL . 27539 1 90 175 LYS . 27539 1 91 176 ASN . 27539 1 92 177 ALA . 27539 1 93 178 VAL . 27539 1 94 179 GLY . 27539 1 95 180 VAL . 27539 1 96 181 LEU . 27539 1 97 182 ILE . 27539 1 98 183 GLY . 27539 1 99 184 GLY . 27539 1 100 185 LEU . 27539 1 101 186 GLU . 27539 1 102 187 ALA . 27539 1 103 188 ASN . 27539 1 104 189 ASP . 27539 1 105 190 ASN . 27539 1 106 191 THR . 27539 1 107 192 VAL . 27539 1 108 193 ARG . 27539 1 109 194 VAL . 27539 1 110 195 SER . 27539 1 111 196 GLU . 27539 1 112 197 THR . 27539 1 113 198 LEU . 27539 1 114 199 GLN . 27539 1 115 200 ARG . 27539 1 116 201 PHE . 27539 1 117 202 ALA . 27539 1 118 203 TRP . 27539 1 119 204 ARG . 27539 1 120 205 SER . 27539 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 27539 1 . SER 2 2 27539 1 . ARG 3 3 27539 1 . TYR 4 4 27539 1 . LEU 5 5 27539 1 . THR 6 6 27539 1 . ASP 7 7 27539 1 . MET 8 8 27539 1 . THR 9 9 27539 1 . LEU 10 10 27539 1 . GLU 11 11 27539 1 . GLU 12 12 27539 1 . MET 13 13 27539 1 . SER 14 14 27539 1 . ARG 15 15 27539 1 . ASP 16 16 27539 1 . TRP 17 17 27539 1 . PHE 18 18 27539 1 . MET 19 19 27539 1 . LEU 20 20 27539 1 . MET 21 21 27539 1 . PRO 22 22 27539 1 . LYS 23 23 27539 1 . GLN 24 24 27539 1 . LYS 25 25 27539 1 . VAL 26 26 27539 1 . ALA 27 27 27539 1 . GLY 28 28 27539 1 . SER 29 29 27539 1 . LEU 30 30 27539 1 . CYS 31 31 27539 1 . ILE 32 32 27539 1 . ARG 33 33 27539 1 . MET 34 34 27539 1 . ASP 35 35 27539 1 . GLN 36 36 27539 1 . ALA 37 37 27539 1 . ILE 38 38 27539 1 . MET 39 39 27539 1 . ASP 40 40 27539 1 . LYS 41 41 27539 1 . ASN 42 42 27539 1 . ILE 43 43 27539 1 . ILE 44 44 27539 1 . LEU 45 45 27539 1 . LYS 46 46 27539 1 . ALA 47 47 27539 1 . ASN 48 48 27539 1 . PHE 49 49 27539 1 . SER 50 50 27539 1 . VAL 51 51 27539 1 . ILE 52 52 27539 1 . PHE 53 53 27539 1 . ASP 54 54 27539 1 . ARG 55 55 27539 1 . LEU 56 56 27539 1 . GLU 57 57 27539 1 . THR 58 58 27539 1 . LEU 59 59 27539 1 . ILE 60 60 27539 1 . LEU 61 61 27539 1 . LEU 62 62 27539 1 . ARG 63 63 27539 1 . ALA 64 64 27539 1 . PHE 65 65 27539 1 . THR 66 66 27539 1 . GLU 67 67 27539 1 . GLU 68 68 27539 1 . GLY 69 69 27539 1 . ALA 70 70 27539 1 . ILE 71 71 27539 1 . VAL 72 72 27539 1 . GLY 73 73 27539 1 . GLU 74 74 27539 1 . ILE 75 75 27539 1 . SER 76 76 27539 1 . PRO 77 77 27539 1 . LEU 78 78 27539 1 . PRO 79 79 27539 1 . SER 80 80 27539 1 . LEU 81 81 27539 1 . PRO 82 82 27539 1 . GLY 83 83 27539 1 . HIS 84 84 27539 1 . THR 85 85 27539 1 . ASP 86 86 27539 1 . GLU 87 87 27539 1 . ASP 88 88 27539 1 . VAL 89 89 27539 1 . LYS 90 90 27539 1 . ASN 91 91 27539 1 . ALA 92 92 27539 1 . VAL 93 93 27539 1 . GLY 94 94 27539 1 . VAL 95 95 27539 1 . LEU 96 96 27539 1 . ILE 97 97 27539 1 . GLY 98 98 27539 1 . GLY 99 99 27539 1 . LEU 100 100 27539 1 . GLU 101 101 27539 1 . ALA 102 102 27539 1 . ASN 103 103 27539 1 . ASP 104 104 27539 1 . ASN 105 105 27539 1 . THR 106 106 27539 1 . VAL 107 107 27539 1 . ARG 108 108 27539 1 . VAL 109 109 27539 1 . SER 110 110 27539 1 . GLU 111 111 27539 1 . THR 112 112 27539 1 . LEU 113 113 27539 1 . GLN 114 114 27539 1 . ARG 115 115 27539 1 . PHE 116 116 27539 1 . ALA 117 117 27539 1 . TRP 118 118 27539 1 . ARG 119 119 27539 1 . SER 120 120 27539 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 27539 _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/Brevig Mission/1918/1/H1N1' . . . . . . . . . . NS1 . 27539 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 27539 _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 . . . 27539 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27539 _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 . . . . 27539 1 2 NaCl 'natural abundance' . . . . . . 100 . . mM . . . . 27539 1 3 NaPO4 'natural abundance' . . . . . . 20 . . mM . . . . 27539 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 27539 _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 27539 1 pH 6.8 . pH 27539 1 pressure 1 . atm 27539 1 temperature 293 . K 27539 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 27539 _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' . . 27539 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 27539 1 stop_ save_ save_CARA _Software.Sf_category software _Software.Sf_framecode CARA _Software.Entry_ID 27539 _Software.ID 2 _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' . . 27539 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 27539 2 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 27539 _Software.ID 3 _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' . . 27539 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 27539 3 stop_ save_ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 27539 _Software.ID 4 _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' . . 27539 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 27539 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 27539 _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 27539 _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 27539 _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 . . . 27539 1 2 spectrometer_2 Bruker Avance . 850 . . . 27539 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 27539 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27539 1 2 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 27539 1 3 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27539 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 27539 _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 . . . . . 27539 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 27539 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 27539 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 27539 _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' . . . 27539 1 2 '3D HNCACB' . . . 27539 1 3 '3D CBCA(CO)NH' . . . 27539 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 8.444 0.000 . 1 . . . . . 88 ARG HN . 27539 1 2 . 1 1 3 3 ARG CA C 13 54.726 0.0 . 1 . . . . . 88 ARG CA . 27539 1 3 . 1 1 3 3 ARG CB C 13 31.549 0.0 . 1 . . . . . 88 ARG CB . 27539 1 4 . 1 1 3 3 ARG N N 15 122.161 0.0 . 1 . . . . . 88 ARG N . 27539 1 5 . 1 1 4 4 TYR H H 1 8.480 0.000 . 1 . . . . . 89 TYR HN . 27539 1 6 . 1 1 4 4 TYR CA C 13 56.914 0.0 . 1 . . . . . 89 TYR CA . 27539 1 7 . 1 1 4 4 TYR CB C 13 39.005 0.0 . 1 . . . . . 89 TYR CB . 27539 1 8 . 1 1 4 4 TYR N N 15 120.844 0.0 . 1 . . . . . 89 TYR N . 27539 1 9 . 1 1 5 5 LEU H H 1 8.835 0.000 . 1 . . . . . 90 LEU HN . 27539 1 10 . 1 1 5 5 LEU CA C 13 53.249 0.0 . 1 . . . . . 90 LEU CA . 27539 1 11 . 1 1 5 5 LEU CB C 13 40.878 0.0 . 1 . . . . . 90 LEU CB . 27539 1 12 . 1 1 5 5 LEU N N 15 127.983 0.0 . 1 . . . . . 90 LEU N . 27539 1 13 . 1 1 7 7 ASP H H 1 8.493 0.000 . 1 . . . . . 92 ASP HN . 27539 1 14 . 1 1 7 7 ASP CA C 13 55.322 0.0 . 1 . . . . . 92 ASP CA . 27539 1 15 . 1 1 7 7 ASP CB C 13 42.677 0.0 . 1 . . . . . 92 ASP CB . 27539 1 16 . 1 1 7 7 ASP N N 15 124.337 0.0 . 1 . . . . . 92 ASP N . 27539 1 17 . 1 1 8 8 MET H H 1 8.799 0.000 . 1 . . . . . 93 MET HN . 27539 1 18 . 1 1 8 8 MET CA C 13 54.709 0.0 . 1 . . . . . 93 MET CA . 27539 1 19 . 1 1 8 8 MET CB C 13 36.503 0.0 . 1 . . . . . 93 MET CB . 27539 1 20 . 1 1 8 8 MET N N 15 116.527 0.0 . 1 . . . . . 93 MET N . 27539 1 21 . 1 1 9 9 THR H H 1 8.912 0.000 . 1 . . . . . 94 THR HN . 27539 1 22 . 1 1 9 9 THR CA C 13 60.319 0.0 . 1 . . . . . 94 THR CA . 27539 1 23 . 1 1 9 9 THR CB C 13 70.768 0.0 . 1 . . . . . 94 THR CB . 27539 1 24 . 1 1 9 9 THR N N 15 113.041 0.0 . 1 . . . . . 94 THR N . 27539 1 25 . 1 1 10 10 LEU H H 1 8.617 0.000 . 1 . . . . . 95 LEU HN . 27539 1 26 . 1 1 10 10 LEU CA C 13 58.291 0.0 . 1 . . . . . 95 LEU CA . 27539 1 27 . 1 1 10 10 LEU CB C 13 40.301 0.0 . 1 . . . . . 95 LEU CB . 27539 1 28 . 1 1 10 10 LEU N N 15 120.861 0.0 . 1 . . . . . 95 LEU N . 27539 1 29 . 1 1 11 11 GLU H H 1 8.444 0.000 . 1 . . . . . 96 GLU HN . 27539 1 30 . 1 1 11 11 GLU CA C 13 59.831 0.0 . 1 . . . . . 96 GLU CA . 27539 1 31 . 1 1 11 11 GLU CB C 13 27.984 0.0 . 1 . . . . . 96 GLU CB . 27539 1 32 . 1 1 11 11 GLU N N 15 120.269 0.0 . 1 . . . . . 96 GLU N . 27539 1 33 . 1 1 12 12 GLU H H 1 7.682 0.000 . 1 . . . . . 97 GLU HN . 27539 1 34 . 1 1 12 12 GLU CA C 13 59.351 0.0 . 1 . . . . . 97 GLU CA . 27539 1 35 . 1 1 12 12 GLU CB C 13 30.037 0.0 . 1 . . . . . 97 GLU CB . 27539 1 36 . 1 1 12 12 GLU N N 15 119.250 0.0 . 1 . . . . . 97 GLU N . 27539 1 37 . 1 1 13 13 MET H H 1 7.862 0.000 . 1 . . . . . 98 MET HN . 27539 1 38 . 1 1 13 13 MET CA C 13 57.907 0.0 . 1 . . . . . 98 MET CA . 27539 1 39 . 1 1 13 13 MET CB C 13 33.517 0.0 . 1 . . . . . 98 MET CB . 27539 1 40 . 1 1 13 13 MET N N 15 113.673 0.0 . 1 . . . . . 98 MET N . 27539 1 41 . 1 1 14 14 SER H H 1 7.584 0.000 . 1 . . . . . 99 SER HN . 27539 1 42 . 1 1 14 14 SER CA C 13 58.426 0.0 . 1 . . . . . 99 SER CA . 27539 1 43 . 1 1 14 14 SER CB C 13 64.635 0.0 . 1 . . . . . 99 SER CB . 27539 1 44 . 1 1 14 14 SER N N 15 110.285 0.0 . 1 . . . . . 99 SER N . 27539 1 45 . 1 1 15 15 ARG H H 1 7.406 0.000 . 1 . . . . . 100 ARG HN . 27539 1 46 . 1 1 15 15 ARG CA C 13 57.161 0.0 . 1 . . . . . 100 ARG CA . 27539 1 47 . 1 1 15 15 ARG CB C 13 30.491 0.0 . 1 . . . . . 100 ARG CB . 27539 1 48 . 1 1 15 15 ARG N N 15 124.624 0.0 . 1 . . . . . 100 ARG N . 27539 1 49 . 1 1 16 16 ASP H H 1 8.634 0.000 . 1 . . . . . 101 ASP HN . 27539 1 50 . 1 1 16 16 ASP CA C 13 54.201 0.0 . 1 . . . . . 101 ASP CA . 27539 1 51 . 1 1 16 16 ASP CB C 13 41.525 0.0 . 1 . . . . . 101 ASP CB . 27539 1 52 . 1 1 16 16 ASP N N 15 124.219 0.0 . 1 . . . . . 101 ASP N . 27539 1 53 . 1 1 17 17 TRP H H 1 8.224 0.000 . 1 . . . . . 102 TRP HN . 27539 1 54 . 1 1 17 17 TRP CA C 13 55.502 0.0 . 1 . . . . . 102 TRP CA . 27539 1 55 . 1 1 17 17 TRP CB C 13 30.365 0.0 . 1 . . . . . 102 TRP CB . 27539 1 56 . 1 1 17 17 TRP N N 15 118.578 0.0 . 1 . . . . . 102 TRP N . 27539 1 57 . 1 1 18 18 PHE H H 1 8.496 0.000 . 1 . . . . . 103 PHE HN . 27539 1 58 . 1 1 18 18 PHE CA C 13 55.786 0.0 . 1 . . . . . 103 PHE CA . 27539 1 59 . 1 1 18 18 PHE CB C 13 41.445 0.0 . 1 . . . . . 103 PHE CB . 27539 1 60 . 1 1 18 18 PHE N N 15 119.260 0.0 . 1 . . . . . 103 PHE N . 27539 1 61 . 1 1 19 19 MET H H 1 8.110 0.000 . 1 . . . . . 104 MET HN . 27539 1 62 . 1 1 19 19 MET CA C 13 53.748 0.0 . 1 . . . . . 104 MET CA . 27539 1 63 . 1 1 19 19 MET CB C 13 35.203 0.0 . 1 . . . . . 104 MET CB . 27539 1 64 . 1 1 19 19 MET N N 15 119.807 0.0 . 1 . . . . . 104 MET N . 27539 1 65 . 1 1 20 20 LEU H H 1 9.553 0.000 . 1 . . . . . 105 LEU HN . 27539 1 66 . 1 1 20 20 LEU CA C 13 57.079 0.0 . 1 . . . . . 105 LEU CA . 27539 1 67 . 1 1 20 20 LEU CB C 13 41.182 0.0 . 1 . . . . . 105 LEU CB . 27539 1 68 . 1 1 20 20 LEU N N 15 126.924 0.0 . 1 . . . . . 105 LEU N . 27539 1 69 . 1 1 21 21 MET H H 1 8.858 0.000 . 1 . . . . . 106 MET HN . 27539 1 70 . 1 1 21 21 MET CA C 13 52.220 0.0 . 1 . . . . . 106 MET CA . 27539 1 71 . 1 1 21 21 MET CB C 13 33.839 0.0 . 1 . . . . . 106 MET CB . 27539 1 72 . 1 1 21 21 MET N N 15 119.015 0.0 . 1 . . . . . 106 MET N . 27539 1 73 . 1 1 23 23 LYS H H 1 8.339 0.000 . 1 . . . . . 108 LYS HN . 27539 1 74 . 1 1 23 23 LYS CA C 13 55.455 0.0 . 1 . . . . . 108 LYS CA . 27539 1 75 . 1 1 23 23 LYS N N 15 123.477 0.0 . 1 . . . . . 108 LYS N . 27539 1 76 . 1 1 24 24 GLN H H 1 8.721 0.000 . 1 . . . . . 109 GLN HN . 27539 1 77 . 1 1 24 24 GLN CA C 13 54.020 0.0 . 1 . . . . . 109 GLN CA . 27539 1 78 . 1 1 24 24 GLN CB C 13 31.724 0.0 . 1 . . . . . 109 GLN CB . 27539 1 79 . 1 1 24 24 GLN N N 15 125.561 0.0 . 1 . . . . . 109 GLN N . 27539 1 80 . 1 1 25 25 LYS H H 1 9.317 0.000 . 1 . . . . . 110 LYS HN . 27539 1 81 . 1 1 25 25 LYS CA C 13 54.339 0.0 . 1 . . . . . 110 LYS CA . 27539 1 82 . 1 1 25 25 LYS CB C 13 36.184 0.0 . 1 . . . . . 110 LYS CB . 27539 1 83 . 1 1 25 25 LYS N N 15 125.415 0.0 . 1 . . . . . 110 LYS N . 27539 1 84 . 1 1 26 26 VAL H H 1 8.558 0.000 . 1 . . . . . 111 VAL HN . 27539 1 85 . 1 1 26 26 VAL CA C 13 61.209 0.0 . 1 . . . . . 111 VAL CA . 27539 1 86 . 1 1 26 26 VAL CB C 13 32.846 0.0 . 1 . . . . . 111 VAL CB . 27539 1 87 . 1 1 26 26 VAL N N 15 122.557 0.0 . 1 . . . . . 111 VAL N . 27539 1 88 . 1 1 27 27 ALA H H 1 8.785 0.000 . 1 . . . . . 112 ALA HN . 27539 1 89 . 1 1 27 27 ALA CA C 13 50.714 0.0 . 1 . . . . . 112 ALA CA . 27539 1 90 . 1 1 27 27 ALA CB C 13 19.279 0.0 . 1 . . . . . 112 ALA CB . 27539 1 91 . 1 1 27 27 ALA N N 15 131.194 0.0 . 1 . . . . . 112 ALA N . 27539 1 92 . 1 1 28 28 GLY H H 1 8.817 0.000 . 1 . . . . . 113 GLY HN . 27539 1 93 . 1 1 28 28 GLY CA C 13 47.296 0.0 . 1 . . . . . 113 GLY CA . 27539 1 94 . 1 1 28 28 GLY N N 15 114.422 0.0 . 1 . . . . . 113 GLY N . 27539 1 95 . 1 1 30 30 LEU H H 1 7.929 0.000 . 1 . . . . . 115 LEU HN . 27539 1 96 . 1 1 30 30 LEU CA C 13 53.171 0.0 . 1 . . . . . 115 LEU CA . 27539 1 97 . 1 1 30 30 LEU CB C 13 43.188 0.0 . 1 . . . . . 115 LEU CB . 27539 1 98 . 1 1 30 30 LEU N N 15 120.079 0.0 . 1 . . . . . 115 LEU N . 27539 1 99 . 1 1 31 31 CYS H H 1 9.118 0.000 . 1 . . . . . 116 CYS HN . 27539 1 100 . 1 1 31 31 CYS CA C 13 57.410 0.0 . 1 . . . . . 116 CYS CA . 27539 1 101 . 1 1 31 31 CYS CB C 13 27.793 0.0 . 1 . . . . . 116 CYS CB . 27539 1 102 . 1 1 31 31 CYS N N 15 121.230 0.0 . 1 . . . . . 116 CYS N . 27539 1 103 . 1 1 32 32 ILE H H 1 9.419 0.000 . 1 . . . . . 117 ILE HN . 27539 1 104 . 1 1 32 32 ILE CA C 13 60.937 0.0 . 1 . . . . . 117 ILE CA . 27539 1 105 . 1 1 32 32 ILE CB C 13 39.508 0.0 . 1 . . . . . 117 ILE CB . 27539 1 106 . 1 1 32 32 ILE N N 15 130.122 0.0 . 1 . . . . . 117 ILE N . 27539 1 107 . 1 1 33 33 ARG H H 1 9.390 0.000 . 1 . . . . . 118 ARG HN . 27539 1 108 . 1 1 33 33 ARG CA C 13 54.213 0.0 . 1 . . . . . 118 ARG CA . 27539 1 109 . 1 1 33 33 ARG CB C 13 33.829 0.0 . 1 . . . . . 118 ARG CB . 27539 1 110 . 1 1 33 33 ARG N N 15 125.882 0.0 . 1 . . . . . 118 ARG N . 27539 1 111 . 1 1 34 34 MET H H 1 8.759 0.000 . 1 . . . . . 119 MET HN . 27539 1 112 . 1 1 34 34 MET CA C 13 54.722 0.0 . 1 . . . . . 119 MET CA . 27539 1 113 . 1 1 34 34 MET CB C 13 35.460 0.0 . 1 . . . . . 119 MET CB . 27539 1 114 . 1 1 34 34 MET N N 15 116.714 0.0 . 1 . . . . . 119 MET N . 27539 1 115 . 1 1 35 35 ASP H H 1 8.071 0.000 . 1 . . . . . 120 ASP HN . 27539 1 116 . 1 1 35 35 ASP CA C 13 52.764 0.0 . 1 . . . . . 120 ASP CA . 27539 1 117 . 1 1 35 35 ASP CB C 13 41.730 0.0 . 1 . . . . . 120 ASP CB . 27539 1 118 . 1 1 35 35 ASP N N 15 119.172 0.0 . 1 . . . . . 120 ASP N . 27539 1 119 . 1 1 36 36 GLN H H 1 9.276 0.000 . 1 . . . . . 121 GLN HN . 27539 1 120 . 1 1 36 36 GLN CA C 13 56.697 0.0 . 1 . . . . . 121 GLN CA . 27539 1 121 . 1 1 36 36 GLN CB C 13 28.733 0.0 . 1 . . . . . 121 GLN CB . 27539 1 122 . 1 1 36 36 GLN N N 15 126.220 0.0 . 1 . . . . . 121 GLN N . 27539 1 123 . 1 1 37 37 ALA H H 1 8.545 0.000 . 1 . . . . . 122 ALA HN . 27539 1 124 . 1 1 37 37 ALA CA C 13 52.537 0.0 . 1 . . . . . 122 ALA CA . 27539 1 125 . 1 1 37 37 ALA CB C 13 19.737 0.0 . 1 . . . . . 122 ALA CB . 27539 1 126 . 1 1 37 37 ALA N N 15 119.426 0.0 . 1 . . . . . 122 ALA N . 27539 1 127 . 1 1 38 38 ILE H H 1 6.714 0.000 . 1 . . . . . 123 ILE HN . 27539 1 128 . 1 1 38 38 ILE CA C 13 58.502 0.0 . 1 . . . . . 123 ILE CA . 27539 1 129 . 1 1 38 38 ILE CB C 13 35.257 0.0 . 1 . . . . . 123 ILE CB . 27539 1 130 . 1 1 38 38 ILE N N 15 116.982 0.0 . 1 . . . . . 123 ILE N . 27539 1 131 . 1 1 39 39 MET H H 1 8.452 0.000 . 1 . . . . . 124 MET HN . 27539 1 132 . 1 1 39 39 MET CA C 13 54.586 0.0 . 1 . . . . . 124 MET CA . 27539 1 133 . 1 1 39 39 MET CB C 13 36.472 0.0 . 1 . . . . . 124 MET CB . 27539 1 134 . 1 1 39 39 MET N N 15 127.786 0.0 . 1 . . . . . 124 MET N . 27539 1 135 . 1 1 40 40 ASP H H 1 6.824 0.000 . 1 . . . . . 125 ASP HN . 27539 1 136 . 1 1 40 40 ASP CA C 13 55.541 0.0 . 1 . . . . . 125 ASP CA . 27539 1 137 . 1 1 40 40 ASP CB C 13 39.256 0.0 . 1 . . . . . 125 ASP CB . 27539 1 138 . 1 1 40 40 ASP N N 15 113.424 0.0 . 1 . . . . . 125 ASP N . 27539 1 139 . 1 1 41 41 LYS H H 1 9.392 0.000 . 1 . . . . . 126 LYS HN . 27539 1 140 . 1 1 41 41 LYS CA C 13 53.505 0.0 . 1 . . . . . 126 LYS CA . 27539 1 141 . 1 1 41 41 LYS CB C 13 33.667 0.0 . 1 . . . . . 126 LYS CB . 27539 1 142 . 1 1 41 41 LYS N N 15 117.836 0.0 . 1 . . . . . 126 LYS N . 27539 1 143 . 1 1 42 42 ASN H H 1 8.587 0.000 . 1 . . . . . 127 ASN HN . 27539 1 144 . 1 1 42 42 ASN CA C 13 52.617 0.0 . 1 . . . . . 127 ASN CA . 27539 1 145 . 1 1 42 42 ASN CB C 13 38.752 0.0 . 1 . . . . . 127 ASN CB . 27539 1 146 . 1 1 42 42 ASN N N 15 119.458 0.0 . 1 . . . . . 127 ASN N . 27539 1 147 . 1 1 43 43 ILE H H 1 9.084 0.000 . 1 . . . . . 128 ILE HN . 27539 1 148 . 1 1 43 43 ILE CA C 13 58.455 0.0 . 1 . . . . . 128 ILE CA . 27539 1 149 . 1 1 43 43 ILE CB C 13 40.234 0.0 . 1 . . . . . 128 ILE CB . 27539 1 150 . 1 1 43 43 ILE N N 15 125.252 0.0 . 1 . . . . . 128 ILE N . 27539 1 151 . 1 1 44 44 ILE H H 1 9.427 0.000 . 1 . . . . . 129 ILE HN . 27539 1 152 . 1 1 44 44 ILE CA C 13 57.450 0.0 . 1 . . . . . 129 ILE CA . 27539 1 153 . 1 1 44 44 ILE CB C 13 41.182 0.0 . 1 . . . . . 129 ILE CB . 27539 1 154 . 1 1 44 44 ILE N N 15 126.808 0.0 . 1 . . . . . 129 ILE N . 27539 1 155 . 1 1 45 45 LEU H H 1 8.571 0.000 . 1 . . . . . 130 LEU HN . 27539 1 156 . 1 1 45 45 LEU CA C 13 53.620 0.0 . 1 . . . . . 130 LEU CA . 27539 1 157 . 1 1 45 45 LEU CB C 13 40.971 0.0 . 1 . . . . . 130 LEU CB . 27539 1 158 . 1 1 45 45 LEU N N 15 125.242 0.0 . 1 . . . . . 130 LEU N . 27539 1 159 . 1 1 46 46 LYS H H 1 8.912 0.000 . 1 . . . . . 131 LYS HN . 27539 1 160 . 1 1 46 46 LYS CA C 13 55.004 0.0 . 1 . . . . . 131 LYS CA . 27539 1 161 . 1 1 46 46 LYS CB C 13 36.587 0.0 . 1 . . . . . 131 LYS CB . 27539 1 162 . 1 1 46 46 LYS N N 15 120.569 0.0 . 1 . . . . . 131 LYS N . 27539 1 163 . 1 1 47 47 ALA H H 1 10.457 0.000 . 1 . . . . . 132 ALA HN . 27539 1 164 . 1 1 47 47 ALA CA C 13 51.241 0.0 . 1 . . . . . 132 ALA CA . 27539 1 165 . 1 1 47 47 ALA CB C 13 24.654 0.0 . 1 . . . . . 132 ALA CB . 27539 1 166 . 1 1 47 47 ALA N N 15 123.207 0.0 . 1 . . . . . 132 ALA N . 27539 1 167 . 1 1 48 48 ASN H H 1 8.742 0.000 . 1 . . . . . 133 ASN HN . 27539 1 168 . 1 1 48 48 ASN CA C 13 51.153 0.0 . 1 . . . . . 133 ASN CA . 27539 1 169 . 1 1 48 48 ASN CB C 13 38.572 0.0 . 1 . . . . . 133 ASN CB . 27539 1 170 . 1 1 48 48 ASN N N 15 117.777 0.0 . 1 . . . . . 133 ASN N . 27539 1 171 . 1 1 49 49 PHE H H 1 9.067 0.000 . 1 . . . . . 134 PHE HN . 27539 1 172 . 1 1 49 49 PHE CA C 13 56.103 0.0 . 1 . . . . . 134 PHE CA . 27539 1 173 . 1 1 49 49 PHE CB C 13 40.382 0.0 . 1 . . . . . 134 PHE CB . 27539 1 174 . 1 1 49 49 PHE N N 15 121.000 0.0 . 1 . . . . . 134 PHE N . 27539 1 175 . 1 1 50 50 SER H H 1 9.573 0.000 . 1 . . . . . 135 SER HN . 27539 1 176 . 1 1 50 50 SER CA C 13 56.079 0.0 . 1 . . . . . 135 SER CA . 27539 1 177 . 1 1 50 50 SER CB C 13 66.225 0.0 . 1 . . . . . 135 SER CB . 27539 1 178 . 1 1 50 50 SER N N 15 115.031 0.0 . 1 . . . . . 135 SER N . 27539 1 179 . 1 1 51 51 VAL H H 1 8.677 0.000 . 1 . . . . . 136 VAL HN . 27539 1 180 . 1 1 51 51 VAL CA C 13 59.985 0.0 . 1 . . . . . 136 VAL CA . 27539 1 181 . 1 1 51 51 VAL CB C 13 35.107 0.0 . 1 . . . . . 136 VAL CB . 27539 1 182 . 1 1 51 51 VAL N N 15 118.557 0.0 . 1 . . . . . 136 VAL N . 27539 1 183 . 1 1 52 52 ILE H H 1 8.740 0.000 . 1 . . . . . 137 ILE HN . 27539 1 184 . 1 1 52 52 ILE CA C 13 59.789 0.0 . 1 . . . . . 137 ILE CA . 27539 1 185 . 1 1 52 52 ILE CB C 13 39.876 0.0 . 1 . . . . . 137 ILE CB . 27539 1 186 . 1 1 52 52 ILE N N 15 123.241 0.0 . 1 . . . . . 137 ILE N . 27539 1 187 . 1 1 53 53 PHE H H 1 8.740 0.000 . 1 . . . . . 138 PHE HN . 27539 1 188 . 1 1 53 53 PHE CA C 13 59.486 0.0 . 1 . . . . . 138 PHE CA . 27539 1 189 . 1 1 53 53 PHE CB C 13 36.166 0.0 . 1 . . . . . 138 PHE CB . 27539 1 190 . 1 1 53 53 PHE N N 15 124.068 0.0 . 1 . . . . . 138 PHE N . 27539 1 191 . 1 1 62 62 LEU H H 1 8.368 0.000 . 1 . . . . . 147 LEU HN . 27539 1 192 . 1 1 62 62 LEU CA C 13 53.944 0.0 . 1 . . . . . 147 LEU CA . 27539 1 193 . 1 1 62 62 LEU CB C 13 45.546 0.0 . 1 . . . . . 147 LEU CB . 27539 1 194 . 1 1 62 62 LEU N N 15 127.283 0.0 . 1 . . . . . 147 LEU N . 27539 1 195 . 1 1 63 63 ARG H H 1 9.470 0.000 . 1 . . . . . 148 ARG HN . 27539 1 196 . 1 1 63 63 ARG CA C 13 55.359 0.0 . 1 . . . . . 148 ARG CA . 27539 1 197 . 1 1 63 63 ARG CB C 13 36.069 0.0 . 1 . . . . . 148 ARG CB . 27539 1 198 . 1 1 63 63 ARG N N 15 125.065 0.0 . 1 . . . . . 148 ARG N . 27539 1 199 . 1 1 64 64 ALA H H 1 7.750 0.000 . 1 . . . . . 149 ALA HN . 27539 1 200 . 1 1 64 64 ALA CA C 13 48.839 0.0 . 1 . . . . . 149 ALA CA . 27539 1 201 . 1 1 64 64 ALA CB C 13 19.684 0.0 . 1 . . . . . 149 ALA CB . 27539 1 202 . 1 1 64 64 ALA N N 15 123.860 0.0 . 1 . . . . . 149 ALA N . 27539 1 203 . 1 1 65 65 PHE H H 1 9.179 0.000 . 1 . . . . . 150 PHE HN . 27539 1 204 . 1 1 65 65 PHE CA C 13 55.750 0.0 . 1 . . . . . 150 PHE CA . 27539 1 205 . 1 1 65 65 PHE CB C 13 42.311 0.0 . 1 . . . . . 150 PHE CB . 27539 1 206 . 1 1 65 65 PHE N N 15 121.643 0.0 . 1 . . . . . 150 PHE N . 27539 1 207 . 1 1 66 66 THR H H 1 9.440 0.000 . 1 . . . . . 151 THR HN . 27539 1 208 . 1 1 66 66 THR CA C 13 60.546 0.0 . 1 . . . . . 151 THR CA . 27539 1 209 . 1 1 66 66 THR CB C 13 70.920 0.0 . 1 . . . . . 151 THR CB . 27539 1 210 . 1 1 66 66 THR N N 15 111.529 0.0 . 1 . . . . . 151 THR N . 27539 1 211 . 1 1 67 67 GLU H H 1 9.203 0.000 . 1 . . . . . 152 GLU HN . 27539 1 212 . 1 1 67 67 GLU CA C 13 59.184 0.0 . 1 . . . . . 152 GLU CA . 27539 1 213 . 1 1 67 67 GLU CB C 13 28.821 0.0 . 1 . . . . . 152 GLU CB . 27539 1 214 . 1 1 67 67 GLU N N 15 122.694 0.0 . 1 . . . . . 152 GLU N . 27539 1 215 . 1 1 68 68 GLU H H 1 8.128 0.000 . 1 . . . . . 153 GLU HN . 27539 1 216 . 1 1 68 68 GLU CA C 13 56.995 0.0 . 1 . . . . . 153 GLU CA . 27539 1 217 . 1 1 68 68 GLU N N 15 115.595 0.0 . 1 . . . . . 153 GLU N . 27539 1 218 . 1 1 69 69 GLY H H 1 8.146 0.000 . 1 . . . . . 154 GLY HN . 27539 1 219 . 1 1 69 69 GLY CA C 13 44.873 0.0 . 1 . . . . . 154 GLY CA . 27539 1 220 . 1 1 69 69 GLY N N 15 107.829 0.0 . 1 . . . . . 154 GLY N . 27539 1 221 . 1 1 70 70 ALA H H 1 7.400 0.000 . 1 . . . . . 155 ALA HN . 27539 1 222 . 1 1 70 70 ALA CA C 13 51.407 0.0 . 1 . . . . . 155 ALA CA . 27539 1 223 . 1 1 70 70 ALA CB C 13 18.691 0.0 . 1 . . . . . 155 ALA CB . 27539 1 224 . 1 1 70 70 ALA N N 15 122.701 0.0 . 1 . . . . . 155 ALA N . 27539 1 225 . 1 1 71 71 ILE H H 1 8.180 0.000 . 1 . . . . . 156 ILE HN . 27539 1 226 . 1 1 71 71 ILE CA C 13 60.849 0.0 . 1 . . . . . 156 ILE CA . 27539 1 227 . 1 1 71 71 ILE CB C 13 37.150 0.0 . 1 . . . . . 156 ILE CB . 27539 1 228 . 1 1 71 71 ILE N N 15 122.569 0.0 . 1 . . . . . 156 ILE N . 27539 1 229 . 1 1 72 72 VAL H H 1 8.143 0.000 . 1 . . . . . 157 VAL HN . 27539 1 230 . 1 1 72 72 VAL CA C 13 59.732 0.0 . 1 . . . . . 157 VAL CA . 27539 1 231 . 1 1 72 72 VAL CB C 13 33.020 0.0 . 1 . . . . . 157 VAL CB . 27539 1 232 . 1 1 72 72 VAL N N 15 114.529 0.0 . 1 . . . . . 157 VAL N . 27539 1 233 . 1 1 73 73 GLY H H 1 6.706 0.000 . 1 . . . . . 158 GLY HN . 27539 1 234 . 1 1 73 73 GLY CA C 13 45.100 0.0 . 1 . . . . . 158 GLY CA . 27539 1 235 . 1 1 73 73 GLY N N 15 105.711 0.0 . 1 . . . . . 158 GLY N . 27539 1 236 . 1 1 74 74 GLU H H 1 9.439 0.000 . 1 . . . . . 159 GLU HN . 27539 1 237 . 1 1 74 74 GLU CA C 13 55.398 0.0 . 1 . . . . . 159 GLU CA . 27539 1 238 . 1 1 74 74 GLU N N 15 120.776 0.0 . 1 . . . . . 159 GLU N . 27539 1 239 . 1 1 75 75 ILE H H 1 9.067 0.000 . 1 . . . . . 160 ILE HN . 27539 1 240 . 1 1 75 75 ILE CA C 13 60.401 0.0 . 1 . . . . . 160 ILE CA . 27539 1 241 . 1 1 75 75 ILE CB C 13 40.113 0.0 . 1 . . . . . 160 ILE CB . 27539 1 242 . 1 1 75 75 ILE N N 15 123.943 0.0 . 1 . . . . . 160 ILE N . 27539 1 243 . 1 1 76 76 SER H H 1 8.954 0.000 . 1 . . . . . 161 SER HN . 27539 1 244 . 1 1 76 76 SER CA C 13 53.963 0.0 . 1 . . . . . 161 SER CA . 27539 1 245 . 1 1 76 76 SER CB C 13 65.293 0.0 . 1 . . . . . 161 SER CB . 27539 1 246 . 1 1 76 76 SER N N 15 119.395 0.0 . 1 . . . . . 161 SER N . 27539 1 247 . 1 1 80 80 SER H H 1 7.637 0.000 . 1 . . . . . 165 SER HN . 27539 1 248 . 1 1 80 80 SER CA C 13 57.063 0.0 . 1 . . . . . 165 SER CA . 27539 1 249 . 1 1 80 80 SER CB C 13 64.787 0.0 . 1 . . . . . 165 SER CB . 27539 1 250 . 1 1 80 80 SER N N 15 115.616 0.0 . 1 . . . . . 165 SER N . 27539 1 251 . 1 1 81 81 LEU H H 1 8.263 0.000 . 1 . . . . . 166 LEU HN . 27539 1 252 . 1 1 81 81 LEU CA C 13 52.295 0.0 . 1 . . . . . 166 LEU CA . 27539 1 253 . 1 1 81 81 LEU CB C 13 41.517 0.0 . 1 . . . . . 166 LEU CB . 27539 1 254 . 1 1 81 81 LEU N N 15 122.328 0.0 . 1 . . . . . 166 LEU N . 27539 1 255 . 1 1 83 83 GLY H H 1 8.332 0.000 . 1 . . . . . 168 GLY HN . 27539 1 256 . 1 1 83 83 GLY CA C 13 45.403 0.0 . 1 . . . . . 168 GLY CA . 27539 1 257 . 1 1 83 83 GLY N N 15 107.384 0.0 . 1 . . . . . 168 GLY N . 27539 1 258 . 1 1 84 84 HIS H H 1 7.745 0.000 . 1 . . . . . 169 HIS HN . 27539 1 259 . 1 1 84 84 HIS CA C 13 55.246 0.0 . 1 . . . . . 169 HIS CA . 27539 1 260 . 1 1 84 84 HIS CB C 13 29.881 0.0 . 1 . . . . . 169 HIS CB . 27539 1 261 . 1 1 84 84 HIS N N 15 118.328 0.0 . 1 . . . . . 169 HIS N . 27539 1 262 . 1 1 85 85 THR H H 1 9.251 0.000 . 1 . . . . . 170 THR HN . 27539 1 263 . 1 1 85 85 THR CA C 13 59.833 0.0 . 1 . . . . . 170 THR CA . 27539 1 264 . 1 1 85 85 THR CB C 13 72.414 0.0 . 1 . . . . . 170 THR CB . 27539 1 265 . 1 1 85 85 THR N N 15 110.940 0.0 . 1 . . . . . 170 THR N . 27539 1 266 . 1 1 86 86 ASP H H 1 9.170 0.000 . 1 . . . . . 171 ASP HN . 27539 1 267 . 1 1 86 86 ASP CA C 13 57.161 0.0 . 1 . . . . . 171 ASP CA . 27539 1 268 . 1 1 86 86 ASP CB C 13 39.076 0.0 . 1 . . . . . 171 ASP CB . 27539 1 269 . 1 1 86 86 ASP N N 15 119.879 0.0 . 1 . . . . . 171 ASP N . 27539 1 270 . 1 1 87 87 GLU H H 1 7.992 0.000 . 1 . . . . . 172 GLU HN . 27539 1 271 . 1 1 87 87 GLU CA C 13 58.777 0.0 . 1 . . . . . 172 GLU CA . 27539 1 272 . 1 1 87 87 GLU CB C 13 28.956 0.0 . 1 . . . . . 172 GLU CB . 27539 1 273 . 1 1 87 87 GLU N N 15 121.932 0.0 . 1 . . . . . 172 GLU N . 27539 1 274 . 1 1 88 88 ASP H H 1 7.629 0.000 . 1 . . . . . 173 ASP HN . 27539 1 275 . 1 1 88 88 ASP CA C 13 57.291 0.0 . 1 . . . . . 173 ASP CA . 27539 1 276 . 1 1 88 88 ASP CB C 13 40.891 0.0 . 1 . . . . . 173 ASP CB . 27539 1 277 . 1 1 88 88 ASP N N 15 118.932 0.0 . 1 . . . . . 173 ASP N . 27539 1 278 . 1 1 89 89 VAL H H 1 7.950 0.000 . 1 . . . . . 174 VAL HN . 27539 1 279 . 1 1 89 89 VAL CA C 13 66.686 0.0 . 1 . . . . . 174 VAL CA . 27539 1 280 . 1 1 89 89 VAL CB C 13 30.459 0.0 . 1 . . . . . 174 VAL CB . 27539 1 281 . 1 1 89 89 VAL N N 15 120.611 0.0 . 1 . . . . . 174 VAL N . 27539 1 282 . 1 1 90 90 LYS H H 1 8.060 0.000 . 1 . . . . . 175 LYS HN . 27539 1 283 . 1 1 90 90 LYS CA C 13 60.145 0.0 . 1 . . . . . 175 LYS CA . 27539 1 284 . 1 1 90 90 LYS CB C 13 31.321 0.0 . 1 . . . . . 175 LYS CB . 27539 1 285 . 1 1 90 90 LYS N N 15 119.619 0.0 . 1 . . . . . 175 LYS N . 27539 1 286 . 1 1 91 91 ASN H H 1 8.318 0.000 . 1 . . . . . 176 ASN HN . 27539 1 287 . 1 1 91 91 ASN CA C 13 55.502 0.0 . 1 . . . . . 176 ASN CA . 27539 1 288 . 1 1 91 91 ASN CB C 13 37.665 0.0 . 1 . . . . . 176 ASN CB . 27539 1 289 . 1 1 91 91 ASN N N 15 117.350 0.0 . 1 . . . . . 176 ASN N . 27539 1 290 . 1 1 92 92 ALA H H 1 8.452 0.000 . 1 . . . . . 177 ALA HN . 27539 1 291 . 1 1 92 92 ALA CA C 13 55.095 0.0 . 1 . . . . . 177 ALA CA . 27539 1 292 . 1 1 92 92 ALA CB C 13 18.675 0.0 . 1 . . . . . 177 ALA CB . 27539 1 293 . 1 1 92 92 ALA N N 15 123.000 0.0 . 1 . . . . . 177 ALA N . 27539 1 294 . 1 1 93 93 VAL H H 1 8.746 0.000 . 1 . . . . . 178 VAL HN . 27539 1 295 . 1 1 93 93 VAL CA C 13 66.957 0.0 . 1 . . . . . 178 VAL CA . 27539 1 296 . 1 1 93 93 VAL CB C 13 30.274 0.0 . 1 . . . . . 178 VAL CB . 27539 1 297 . 1 1 93 93 VAL N N 15 118.538 0.0 . 1 . . . . . 178 VAL N . 27539 1 298 . 1 1 94 94 GLY H H 1 7.909 0.000 . 1 . . . . . 179 GLY HN . 27539 1 299 . 1 1 94 94 GLY CA C 13 47.372 0.0 . 1 . . . . . 179 GLY CA . 27539 1 300 . 1 1 94 94 GLY N N 15 105.870 0.0 . 1 . . . . . 179 GLY N . 27539 1 301 . 1 1 95 95 VAL H H 1 7.918 0.000 . 1 . . . . . 180 VAL HN . 27539 1 302 . 1 1 95 95 VAL CB C 13 30.866 0.0 . 1 . . . . . 180 VAL CB . 27539 1 303 . 1 1 95 95 VAL N N 15 123.482 0.0 . 1 . . . . . 180 VAL N . 27539 1 304 . 1 1 96 96 LEU H H 1 8.003 0.000 . 1 . . . . . 181 LEU HN . 27539 1 305 . 1 1 96 96 LEU CA C 13 57.724 0.0 . 1 . . . . . 181 LEU CA . 27539 1 306 . 1 1 96 96 LEU CB C 13 41.030 0.0 . 1 . . . . . 181 LEU CB . 27539 1 307 . 1 1 96 96 LEU N N 15 122.401 0.0 . 1 . . . . . 181 LEU N . 27539 1 308 . 1 1 97 97 ILE H H 1 8.953 0.000 . 1 . . . . . 182 ILE HN . 27539 1 309 . 1 1 97 97 ILE CA C 13 67.058 0.0 . 1 . . . . . 182 ILE CA . 27539 1 310 . 1 1 97 97 ILE CB C 13 37.150 0.0 . 1 . . . . . 182 ILE CB . 27539 1 311 . 1 1 97 97 ILE N N 15 117.527 0.0 . 1 . . . . . 182 ILE N . 27539 1 312 . 1 1 98 98 GLY H H 1 8.254 0.000 . 1 . . . . . 183 GLY HN . 27539 1 313 . 1 1 98 98 GLY CA C 13 46.842 0.0 . 1 . . . . . 183 GLY CA . 27539 1 314 . 1 1 98 98 GLY N N 15 104.795 0.0 . 1 . . . . . 183 GLY N . 27539 1 315 . 1 1 99 99 GLY H H 1 8.166 0.000 . 1 . . . . . 184 GLY HN . 27539 1 316 . 1 1 99 99 GLY CA C 13 46.674 0.0 . 1 . . . . . 184 GLY CA . 27539 1 317 . 1 1 99 99 GLY N N 15 109.083 0.0 . 1 . . . . . 184 GLY N . 27539 1 318 . 1 1 100 100 LEU H H 1 8.203 0.000 . 1 . . . . . 185 LEU HN . 27539 1 319 . 1 1 100 100 LEU CA C 13 57.319 0.0 . 1 . . . . . 185 LEU CA . 27539 1 320 . 1 1 100 100 LEU CB C 13 41.679 0.0 . 1 . . . . . 185 LEU CB . 27539 1 321 . 1 1 100 100 LEU N N 15 121.475 0.0 . 1 . . . . . 185 LEU N . 27539 1 322 . 1 1 101 101 GLU H H 1 9.358 0.000 . 1 . . . . . 186 GLU HN . 27539 1 323 . 1 1 101 101 GLU CA C 13 59.259 0.0 . 1 . . . . . 186 GLU CA . 27539 1 324 . 1 1 101 101 GLU CB C 13 28.746 0.0 . 1 . . . . . 186 GLU CB . 27539 1 325 . 1 1 101 101 GLU N N 15 121.957 0.0 . 1 . . . . . 186 GLU N . 27539 1 326 . 1 1 102 102 ALA H H 1 7.705 0.000 . 1 . . . . . 187 ALA HN . 27539 1 327 . 1 1 102 102 ALA CA C 13 54.140 0.0 . 1 . . . . . 187 ALA CA . 27539 1 328 . 1 1 102 102 ALA CB C 13 17.200 0.0 . 1 . . . . . 187 ALA CB . 27539 1 329 . 1 1 102 102 ALA N N 15 121.648 0.0 . 1 . . . . . 187 ALA N . 27539 1 330 . 1 1 103 103 ASN H H 1 6.964 0.000 . 1 . . . . . 188 ASN HN . 27539 1 331 . 1 1 103 103 ASN CA C 13 51.460 0.0 . 1 . . . . . 188 ASN CA . 27539 1 332 . 1 1 103 103 ASN CB C 13 38.059 0.0 . 1 . . . . . 188 ASN CB . 27539 1 333 . 1 1 103 103 ASN N N 15 116.684 0.0 . 1 . . . . . 188 ASN N . 27539 1 334 . 1 1 104 104 ASP H H 1 7.812 0.000 . 1 . . . . . 189 ASP HN . 27539 1 335 . 1 1 104 104 ASP CA C 13 55.908 0.0 . 1 . . . . . 189 ASP CA . 27539 1 336 . 1 1 104 104 ASP CB C 13 37.809 0.0 . 1 . . . . . 189 ASP CB . 27539 1 337 . 1 1 104 104 ASP N N 15 111.494 0.0 . 1 . . . . . 189 ASP N . 27539 1 338 . 1 1 105 105 ASN H H 1 7.140 0.000 . 1 . . . . . 190 ASN HN . 27539 1 339 . 1 1 105 105 ASN N N 15 112.588 0.0 . 1 . . . . . 190 ASN N . 27539 1 340 . 1 1 106 106 THR H H 1 8.795 0.000 . 1 . . . . . 191 THR HN . 27539 1 341 . 1 1 106 106 THR CA C 13 61.886 0.0 . 1 . . . . . 191 THR CA . 27539 1 342 . 1 1 106 106 THR CB C 13 69.571 0.0 . 1 . . . . . 191 THR CB . 27539 1 343 . 1 1 106 106 THR N N 15 118.854 0.0 . 1 . . . . . 191 THR N . 27539 1 344 . 1 1 107 107 VAL H H 1 9.358 0.000 . 1 . . . . . 192 VAL HN . 27539 1 345 . 1 1 107 107 VAL CA C 13 61.220 0.0 . 1 . . . . . 192 VAL CA . 27539 1 346 . 1 1 107 107 VAL CB C 13 32.682 0.0 . 1 . . . . . 192 VAL CB . 27539 1 347 . 1 1 107 107 VAL N N 15 126.934 0.0 . 1 . . . . . 192 VAL N . 27539 1 348 . 1 1 108 108 ARG H H 1 8.986 0.000 . 1 . . . . . 193 ARG HN . 27539 1 349 . 1 1 108 108 ARG CA C 13 53.463 0.0 . 1 . . . . . 193 ARG CA . 27539 1 350 . 1 1 108 108 ARG CB C 13 32.282 0.0 . 1 . . . . . 193 ARG CB . 27539 1 351 . 1 1 108 108 ARG N N 15 127.376 0.0 . 1 . . . . . 193 ARG N . 27539 1 352 . 1 1 109 109 VAL H H 1 8.624 0.000 . 1 . . . . . 194 VAL HN . 27539 1 353 . 1 1 109 109 VAL CA C 13 60.168 0.0 . 1 . . . . . 194 VAL CA . 27539 1 354 . 1 1 109 109 VAL CB C 13 33.137 0.0 . 1 . . . . . 194 VAL CB . 27539 1 355 . 1 1 109 109 VAL N N 15 116.717 0.0 . 1 . . . . . 194 VAL N . 27539 1 356 . 1 1 110 110 SER H H 1 7.870 0.000 . 1 . . . . . 195 SER HN . 27539 1 357 . 1 1 110 110 SER CA C 13 58.004 0.0 . 1 . . . . . 195 SER CA . 27539 1 358 . 1 1 110 110 SER CB C 13 64.263 0.0 . 1 . . . . . 195 SER CB . 27539 1 359 . 1 1 110 110 SER N N 15 119.833 0.0 . 1 . . . . . 195 SER N . 27539 1 360 . 1 1 111 111 GLU H H 1 9.081 0.000 . 1 . . . . . 196 GLU HN . 27539 1 361 . 1 1 111 111 GLU CA C 13 59.507 0.0 . 1 . . . . . 196 GLU CA . 27539 1 362 . 1 1 111 111 GLU CB C 13 28.794 0.0 . 1 . . . . . 196 GLU CB . 27539 1 363 . 1 1 111 111 GLU N N 15 122.109 0.0 . 1 . . . . . 196 GLU N . 27539 1 364 . 1 1 112 112 THR H H 1 8.221 0.000 . 1 . . . . . 197 THR HN . 27539 1 365 . 1 1 112 112 THR CA C 13 65.123 0.0 . 1 . . . . . 197 THR CA . 27539 1 366 . 1 1 112 112 THR CB C 13 67.198 0.0 . 1 . . . . . 197 THR CB . 27539 1 367 . 1 1 112 112 THR N N 15 113.179 0.0 . 1 . . . . . 197 THR N . 27539 1 368 . 1 1 113 113 LEU H H 1 7.833 0.000 . 1 . . . . . 198 LEU HN . 27539 1 369 . 1 1 113 113 LEU CA C 13 53.029 0.0 . 1 . . . . . 198 LEU CA . 27539 1 370 . 1 1 113 113 LEU CB C 13 43.397 0.0 . 1 . . . . . 198 LEU CB . 27539 1 371 . 1 1 113 113 LEU N N 15 120.183 0.0 . 1 . . . . . 198 LEU N . 27539 1 372 . 1 1 118 118 TRP H H 1 7.928 0.000 . 1 . . . . . 203 TRP HN . 27539 1 373 . 1 1 118 118 TRP CA C 13 56.895 0.0 . 1 . . . . . 203 TRP CA . 27539 1 374 . 1 1 118 118 TRP CB C 13 30.195 0.0 . 1 . . . . . 203 TRP CB . 27539 1 375 . 1 1 118 118 TRP N N 15 119.305 0.0 . 1 . . . . . 203 TRP N . 27539 1 376 . 1 1 119 119 ARG H H 1 7.799 0.000 . 1 . . . . . 204 ARG HN . 27539 1 377 . 1 1 119 119 ARG CA C 13 55.617 0.0 . 1 . . . . . 204 ARG CA . 27539 1 378 . 1 1 119 119 ARG CB C 13 29.928 0.0 . 1 . . . . . 204 ARG CB . 27539 1 379 . 1 1 119 119 ARG N N 15 121.578 0.0 . 1 . . . . . 204 ARG N . 27539 1 380 . 1 1 120 120 SER H H 1 7.825 0.000 . 1 . . . . . 205 SER HN . 27539 1 381 . 1 1 120 120 SER CA C 13 59.669 0.0 . 1 . . . . . 205 SER CA . 27539 1 382 . 1 1 120 120 SER CB C 13 64.612 0.0 . 1 . . . . . 205 SER CB . 27539 1 383 . 1 1 120 120 SER N N 15 122.415 0.0 . 1 . . . . . 205 SER N . 27539 1 stop_ save_