data_25060 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25060 _Entry.Title ; Backbone assignment for cold shock domain 1 of Drosophila Upstream of N-ras bound with RNA ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2014-07-01 _Entry.Accession_date 2014-07-01 _Entry.Last_release_date 2014-11-07 _Entry.Original_release_date 2014-11-07 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _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.Entry_ID 1 Iren Wang . . . 25060 2 Janosch Hennig . . . 25060 3 Michael Sattler . . . 25060 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25060 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 207 25060 '13C chemical shifts' 179 25060 '15N chemical shifts' 70 25060 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 . . 2014-11-07 2014-07-01 original author . 25060 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 25059 dCSD1 25060 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25060 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 25209665 _Citation.Full_citation . _Citation.Title 'Structural basis for the assembly of the Sxl-Unr translation regulatory complex' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Nature _Citation.Journal_name_full . _Citation.Journal_volume 515 _Citation.Journal_issue 7526 _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 287 _Citation.Page_last 290 _Citation.Year 2014 _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.Entry_ID _Citation_author.Citation_ID 1 Janosch Hennig . . . 25060 1 2 Cristina Militti . . . 25060 1 3 Grzegorz Popowicz . . . 25060 1 4 Iren Wang . . . 25060 1 5 Miriam Sonntag . . . 25060 1 6 Arie Geerlof . . . 25060 1 7 Frank Gabel . . . 25060 1 8 Fatima Gebauer . . . 25060 1 9 Michael Sattler . . . 25060 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25060 _Assembly.ID 1 _Assembly.Name dCDS1-RNA _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'cold shock domain 1 of drosophila UNR' 1 $dCSD1 A . yes native no no . . . 25060 1 2 RNA 2 $RNA-11mer B . no native no no . . . 25060 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_dCSD1 _Entity.Sf_category entity _Entity.Sf_framecode dCSD1 _Entity.Entry_ID 25060 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name cold_shock_domain_1_of_upstream_of_N-ras _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 ; GAMATRETGIIEKLLHSYGF IQCCERQARLFFHFSQFSGN IDHLKIGDPVEFEMTYDRRT GKPIASQVSKIA ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq G,181 _Entity.Polymer_author_seq_details 'Residues 1-4 represent a residual non-native tag' _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 72 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes GB AAF50415.2 . "upstream of N-ras, isoform A" . . . . . . . . . . . . . . 25060 1 2 no BMRB 25059 . dCSD1 . . . . . 100.00 72 100.00 100.00 1.92e-45 . . . . 25060 1 3 no BMRB 25078 . UNR . . . . . 100.00 72 100.00 100.00 1.92e-45 . . . . 25060 1 4 no PDB 4QQB . "Structural Basis For The Assembly Of The Sxl-unr Translation Regulatory Complex" . . . . . 100.00 72 100.00 100.00 1.92e-45 . . . . 25060 1 stop_ 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 1 181 GLY . 25060 1 2 182 ALA . 25060 1 3 183 MET . 25060 1 4 184 ALA . 25060 1 5 185 THR . 25060 1 6 186 ARG . 25060 1 7 187 GLU . 25060 1 8 188 THR . 25060 1 9 189 GLY . 25060 1 10 190 ILE . 25060 1 11 191 ILE . 25060 1 12 192 GLU . 25060 1 13 193 LYS . 25060 1 14 194 LEU . 25060 1 15 195 LEU . 25060 1 16 196 HIS . 25060 1 17 197 SER . 25060 1 18 198 TYR . 25060 1 19 199 GLY . 25060 1 20 200 PHE . 25060 1 21 201 ILE . 25060 1 22 202 GLN . 25060 1 23 203 CYS . 25060 1 24 204 CYS . 25060 1 25 205 GLU . 25060 1 26 206 ARG . 25060 1 27 207 GLN . 25060 1 28 208 ALA . 25060 1 29 209 ARG . 25060 1 30 210 LEU . 25060 1 31 211 PHE . 25060 1 32 212 PHE . 25060 1 33 213 HIS . 25060 1 34 214 PHE . 25060 1 35 215 SER . 25060 1 36 216 GLN . 25060 1 37 217 PHE . 25060 1 38 218 SER . 25060 1 39 219 GLY . 25060 1 40 220 ASN . 25060 1 41 221 ILE . 25060 1 42 222 ASP . 25060 1 43 223 HIS . 25060 1 44 224 LEU . 25060 1 45 225 LYS . 25060 1 46 226 ILE . 25060 1 47 227 GLY . 25060 1 48 228 ASP . 25060 1 49 229 PRO . 25060 1 50 230 VAL . 25060 1 51 231 GLU . 25060 1 52 232 PHE . 25060 1 53 233 GLU . 25060 1 54 234 MET . 25060 1 55 235 THR . 25060 1 56 236 TYR . 25060 1 57 237 ASP . 25060 1 58 238 ARG . 25060 1 59 239 ARG . 25060 1 60 240 THR . 25060 1 61 241 GLY . 25060 1 62 242 LYS . 25060 1 63 243 PRO . 25060 1 64 244 ILE . 25060 1 65 245 ALA . 25060 1 66 246 SER . 25060 1 67 247 GLN . 25060 1 68 248 VAL . 25060 1 69 249 SER . 25060 1 70 250 LYS . 25060 1 71 251 ILE . 25060 1 72 252 ALA . 25060 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 . GLY 1 1 25060 1 . ALA 2 2 25060 1 . MET 3 3 25060 1 . ALA 4 4 25060 1 . THR 5 5 25060 1 . ARG 6 6 25060 1 . GLU 7 7 25060 1 . THR 8 8 25060 1 . GLY 9 9 25060 1 . ILE 10 10 25060 1 . ILE 11 11 25060 1 . GLU 12 12 25060 1 . LYS 13 13 25060 1 . LEU 14 14 25060 1 . LEU 15 15 25060 1 . HIS 16 16 25060 1 . SER 17 17 25060 1 . TYR 18 18 25060 1 . GLY 19 19 25060 1 . PHE 20 20 25060 1 . ILE 21 21 25060 1 . GLN 22 22 25060 1 . CYS 23 23 25060 1 . CYS 24 24 25060 1 . GLU 25 25 25060 1 . ARG 26 26 25060 1 . GLN 27 27 25060 1 . ALA 28 28 25060 1 . ARG 29 29 25060 1 . LEU 30 30 25060 1 . PHE 31 31 25060 1 . PHE 32 32 25060 1 . HIS 33 33 25060 1 . PHE 34 34 25060 1 . SER 35 35 25060 1 . GLN 36 36 25060 1 . PHE 37 37 25060 1 . SER 38 38 25060 1 . GLY 39 39 25060 1 . ASN 40 40 25060 1 . ILE 41 41 25060 1 . ASP 42 42 25060 1 . HIS 43 43 25060 1 . LEU 44 44 25060 1 . LYS 45 45 25060 1 . ILE 46 46 25060 1 . GLY 47 47 25060 1 . ASP 48 48 25060 1 . PRO 49 49 25060 1 . VAL 50 50 25060 1 . GLU 51 51 25060 1 . PHE 52 52 25060 1 . GLU 53 53 25060 1 . MET 54 54 25060 1 . THR 55 55 25060 1 . TYR 56 56 25060 1 . ASP 57 57 25060 1 . ARG 58 58 25060 1 . ARG 59 59 25060 1 . THR 60 60 25060 1 . GLY 61 61 25060 1 . LYS 62 62 25060 1 . PRO 63 63 25060 1 . ILE 64 64 25060 1 . ALA 65 65 25060 1 . SER 66 66 25060 1 . GLN 67 67 25060 1 . VAL 68 68 25060 1 . SER 69 69 25060 1 . LYS 70 70 25060 1 . ILE 71 71 25060 1 . ALA 72 72 25060 1 stop_ save_ save_RNA-11mer _Entity.Sf_category entity _Entity.Sf_framecode RNA-11mer _Entity.Entry_ID 25060 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name RNA-11mer _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code GAGCACGUGAA _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 11 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . G . 25060 2 2 . A . 25060 2 3 . G . 25060 2 4 . C . 25060 2 5 . A . 25060 2 6 . C . 25060 2 7 . G . 25060 2 8 . U . 25060 2 9 . G . 25060 2 10 . A . 25060 2 11 . A . 25060 2 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 . G 1 1 25060 2 . A 2 2 25060 2 . G 3 3 25060 2 . C 4 4 25060 2 . A 5 5 25060 2 . C 6 6 25060 2 . G 7 7 25060 2 . U 8 8 25060 2 . G 9 9 25060 2 . A 10 10 25060 2 . A 11 11 25060 2 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 25060 _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.Subvariant _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.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $dCSD1 . 7227 organism . 'Drosophila melanogaster' 'Fruit fly' . . Eukaryota Metazoa Drosophila melanogaster . . . . . . . . . . . . . . . . . . . . . 25060 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 25060 _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_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _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.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $dCSD1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pETtrx-1a . . . . . . 25060 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 25060 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 dCSD1 '[U-99% 13C; U-99% 15N]' . . 1 $dCSD1 . . 0.5 . . mM . . . . 25060 1 2 RNA-11mer 'natural abundance' . . 2 $RNA-11mer . . 0.6 . . mM . . . . 25060 1 3 'sodium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 25060 1 4 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 25060 1 5 DTT 'natural abundance' . . . . . . 10 . . mM . . . . 25060 1 6 D2O '[U-99% 2H]' . . . . . . 10 . . % . . . . 25060 1 7 H2O 'natural abundance' . . . . . . 90 . . % . . . . 25060 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 25060 _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 temperature 298 . K 25060 1 pH 6 . pH 25060 1 pressure 1 . atm 25060 1 'ionic strength' 0.05 . M 25060 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 25060 _Software.ID 1 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 25060 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 25060 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 25060 _Software.ID 2 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 25060 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 25060 2 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 25060 _Software.ID 3 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 25060 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'peak picking' 25060 3 'data analysis' 25060 3 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 25060 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 25060 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 25060 _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 . 500 . . . 25060 1 2 spectrometer_2 Bruker Avance . 600 . . . 25060 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 25060 _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 . . . . . . . . . . . . . . . . . . . . . 25060 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25060 1 3 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25060 1 4 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25060 1 5 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25060 1 6 '3D HBHA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25060 1 7 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25060 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 25060 _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.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 25060 1 C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . . . . . 25060 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 25060 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 25060 _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' . . . 25060 1 3 '3D CBCA(CO)NH' . . . 25060 1 4 '3D HNCACB' . . . 25060 1 5 '3D HNCO' . . . 25060 1 6 '3D HBHA(CO)NH' . . . 25060 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.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 GLY HA2 H 1 3.877 0.015 1 1 . . . . 181 GLY QA . 25060 1 2 . 1 1 1 1 GLY HA3 H 1 3.877 0.015 1 1 . . . . 181 GLY QA . 25060 1 3 . 1 1 1 1 GLY CA C 13 43.428 0.150 1 1 . . . . 181 GLY CA . 25060 1 4 . 1 1 2 2 ALA H H 1 8.642 0.015 6 1 . . . . 182 ALA H . 25060 1 5 . 1 1 2 2 ALA HA H 1 4.377 0.015 1 1 . . . . 182 ALA HA . 25060 1 6 . 1 1 2 2 ALA HB1 H 1 1.424 0.015 1 1 . . . . 182 ALA HB . 25060 1 7 . 1 1 2 2 ALA HB2 H 1 1.424 0.015 1 1 . . . . 182 ALA HB . 25060 1 8 . 1 1 2 2 ALA HB3 H 1 1.424 0.015 1 1 . . . . 182 ALA HB . 25060 1 9 . 1 1 2 2 ALA CA C 13 52.598 0.150 3 1 . . . . 182 ALA CA . 25060 1 10 . 1 1 2 2 ALA CB C 13 19.253 0.150 3 1 . . . . 182 ALA CB . 25060 1 11 . 1 1 2 2 ALA N N 15 123.750 0.150 6 1 . . . . 182 ALA N . 25060 1 12 . 1 1 3 3 MET H H 1 8.488 0.015 10 1 . . . . 183 MET H . 25060 1 13 . 1 1 3 3 MET HA H 1 4.502 0.015 1 1 . . . . 183 MET HA . 25060 1 14 . 1 1 3 3 MET HB2 H 1 2.075 0.015 1 1 . . . . 183 MET QB . 25060 1 15 . 1 1 3 3 MET HB3 H 1 2.075 0.015 1 1 . . . . 183 MET QB . 25060 1 16 . 1 1 3 3 MET CA C 13 55.276 0.150 2 1 . . . . 183 MET CA . 25060 1 17 . 1 1 3 3 MET CB C 13 33.013 0.150 2 1 . . . . 183 MET CB . 25060 1 18 . 1 1 3 3 MET N N 15 119.788 0.150 10 1 . . . . 183 MET N . 25060 1 19 . 1 1 4 4 ALA H H 1 8.405 0.015 6 1 . . . . 184 ALA H . 25060 1 20 . 1 1 4 4 ALA HA H 1 4.436 0.015 1 1 . . . . 184 ALA HA . 25060 1 21 . 1 1 4 4 ALA HB1 H 1 1.407 0.015 1 1 . . . . 184 ALA HB . 25060 1 22 . 1 1 4 4 ALA HB2 H 1 1.407 0.015 1 1 . . . . 184 ALA HB . 25060 1 23 . 1 1 4 4 ALA HB3 H 1 1.407 0.015 1 1 . . . . 184 ALA HB . 25060 1 24 . 1 1 4 4 ALA N N 15 125.844 0.150 6 1 . . . . 184 ALA N . 25060 1 25 . 1 1 5 5 THR H H 1 8.331 0.015 6 1 . . . . 185 THR H . 25060 1 26 . 1 1 5 5 THR HA H 1 4.303 0.015 1 1 . . . . 185 THR HA . 25060 1 27 . 1 1 5 5 THR HB H 1 4.211 0.015 1 1 . . . . 185 THR HB . 25060 1 28 . 1 1 5 5 THR C C 13 174.088 0.150 1 1 . . . . 185 THR C . 25060 1 29 . 1 1 5 5 THR CA C 13 61.966 0.150 3 1 . . . . 185 THR CA . 25060 1 30 . 1 1 5 5 THR CB C 13 69.820 0.150 3 1 . . . . 185 THR CB . 25060 1 31 . 1 1 5 5 THR N N 15 115.094 0.150 6 1 . . . . 185 THR N . 25060 1 32 . 1 1 6 6 ARG H H 1 8.215 0.015 11 1 . . . . 186 ARG H . 25060 1 33 . 1 1 6 6 ARG HA H 1 4.621 0.015 1 1 . . . . 186 ARG HA . 25060 1 34 . 1 1 6 6 ARG HB2 H 1 1.576 0.015 1 2 . . . . 186 ARG HB2 . 25060 1 35 . 1 1 6 6 ARG HB3 H 1 1.646 0.015 1 2 . . . . 186 ARG HB3 . 25060 1 36 . 1 1 6 6 ARG C C 13 175.401 0.150 1 1 . . . . 186 ARG C . 25060 1 37 . 1 1 6 6 ARG CA C 13 55.407 0.150 2 1 . . . . 186 ARG CA . 25060 1 38 . 1 1 6 6 ARG CB C 13 30.799 0.150 2 1 . . . . 186 ARG CB . 25060 1 39 . 1 1 6 6 ARG N N 15 124.284 0.150 11 1 . . . . 186 ARG N . 25060 1 40 . 1 1 7 7 GLU H H 1 8.591 0.015 9 1 . . . . 187 GLU H . 25060 1 41 . 1 1 7 7 GLU HA H 1 4.702 0.015 1 1 . . . . 187 GLU HA . 25060 1 42 . 1 1 7 7 GLU HB2 H 1 1.504 0.015 1 2 . . . . 187 GLU HB2 . 25060 1 43 . 1 1 7 7 GLU HB3 H 1 1.781 0.015 1 2 . . . . 187 GLU HB3 . 25060 1 44 . 1 1 7 7 GLU C C 13 173.572 0.150 1 1 . . . . 187 GLU C . 25060 1 45 . 1 1 7 7 GLU CA C 13 54.459 0.150 1 1 . . . . 187 GLU CA . 25060 1 46 . 1 1 7 7 GLU CB C 13 33.688 0.150 2 1 . . . . 187 GLU CB . 25060 1 47 . 1 1 7 7 GLU N N 15 121.685 0.150 9 1 . . . . 187 GLU N . 25060 1 48 . 1 1 8 8 THR H H 1 8.168 0.015 10 1 . . . . 188 THR H . 25060 1 49 . 1 1 8 8 THR HA H 1 5.531 0.015 1 1 . . . . 188 THR HA . 25060 1 50 . 1 1 8 8 THR HB H 1 4.373 0.015 1 1 . . . . 188 THR HB . 25060 1 51 . 1 1 8 8 THR C C 13 176.567 0.150 1 1 . . . . 188 THR C . 25060 1 52 . 1 1 8 8 THR CA C 13 60.486 0.150 2 1 . . . . 188 THR CA . 25060 1 53 . 1 1 8 8 THR CB C 13 73.048 0.150 2 1 . . . . 188 THR CB . 25060 1 54 . 1 1 8 8 THR N N 15 106.523 0.150 10 1 . . . . 188 THR N . 25060 1 55 . 1 1 9 9 GLY H H 1 9.229 0.015 8 1 . . . . 189 GLY H . 25060 1 56 . 1 1 9 9 GLY HA2 H 1 3.918 0.015 1 2 . . . . 189 GLY HA2 . 25060 1 57 . 1 1 9 9 GLY HA3 H 1 5.335 0.015 1 2 . . . . 189 GLY HA3 . 25060 1 58 . 1 1 9 9 GLY C C 13 171.284 0.150 1 1 . . . . 189 GLY C . 25060 1 59 . 1 1 9 9 GLY CA C 13 46.632 0.150 3 1 . . . . 189 GLY CA . 25060 1 60 . 1 1 9 9 GLY N N 15 109.517 0.150 8 1 . . . . 189 GLY N . 25060 1 61 . 1 1 10 10 ILE H H 1 8.821 0.015 9 1 . . . . 190 ILE H . 25060 1 62 . 1 1 10 10 ILE HA H 1 5.167 0.015 1 1 . . . . 190 ILE HA . 25060 1 63 . 1 1 10 10 ILE HB H 1 1.667 0.015 1 1 . . . . 190 ILE HB . 25060 1 64 . 1 1 10 10 ILE C C 13 176.549 0.150 1 1 . . . . 190 ILE C . 25060 1 65 . 1 1 10 10 ILE CA C 13 58.559 0.150 2 1 . . . . 190 ILE CA . 25060 1 66 . 1 1 10 10 ILE CB C 13 41.985 0.150 1 1 . . . . 190 ILE CB . 25060 1 67 . 1 1 10 10 ILE N N 15 118.587 0.150 9 1 . . . . 190 ILE N . 25060 1 68 . 1 1 11 11 ILE H H 1 8.635 0.015 8 1 . . . . 191 ILE H . 25060 1 69 . 1 1 11 11 ILE HA H 1 3.969 0.015 1 1 . . . . 191 ILE HA . 25060 1 70 . 1 1 11 11 ILE HB H 1 2.469 0.015 1 1 . . . . 191 ILE HB . 25060 1 71 . 1 1 11 11 ILE C C 13 175.937 0.150 1 1 . . . . 191 ILE C . 25060 1 72 . 1 1 11 11 ILE CA C 13 60.539 0.150 2 1 . . . . 191 ILE CA . 25060 1 73 . 1 1 11 11 ILE CB C 13 35.267 0.150 2 1 . . . . 191 ILE CB . 25060 1 74 . 1 1 11 11 ILE N N 15 124.036 0.150 8 1 . . . . 191 ILE N . 25060 1 75 . 1 1 12 12 GLU H H 1 9.378 0.015 9 1 . . . . 192 GLU H . 25060 1 76 . 1 1 12 12 GLU HA H 1 4.555 0.015 1 1 . . . . 192 GLU HA . 25060 1 77 . 1 1 12 12 GLU HB2 H 1 2.011 0.015 1 1 . . . . 192 GLU QB . 25060 1 78 . 1 1 12 12 GLU HB3 H 1 2.011 0.015 1 1 . . . . 192 GLU QB . 25060 1 79 . 1 1 12 12 GLU C C 13 175.025 0.150 1 1 . . . . 192 GLU C . 25060 1 80 . 1 1 12 12 GLU CA C 13 57.400 0.150 2 1 . . . . 192 GLU CA . 25060 1 81 . 1 1 12 12 GLU CB C 13 32.775 0.150 2 1 . . . . 192 GLU CB . 25060 1 82 . 1 1 12 12 GLU N N 15 132.251 0.150 9 1 . . . . 192 GLU N . 25060 1 83 . 1 1 13 13 LYS H H 1 7.648 0.015 9 1 . . . . 193 LYS H . 25060 1 84 . 1 1 13 13 LYS C C 13 174.031 0.150 1 1 . . . . 193 LYS C . 25060 1 85 . 1 1 13 13 LYS CA C 13 56.355 0.150 2 1 . . . . 193 LYS CA . 25060 1 86 . 1 1 13 13 LYS CB C 13 37.492 0.150 2 1 . . . . 193 LYS CB . 25060 1 87 . 1 1 13 13 LYS N N 15 116.555 0.150 9 1 . . . . 193 LYS N . 25060 1 88 . 1 1 14 14 LEU H H 1 8.506 0.015 7 1 . . . . 194 LEU H . 25060 1 89 . 1 1 14 14 LEU HA H 1 4.585 0.015 1 1 . . . . 194 LEU HA . 25060 1 90 . 1 1 14 14 LEU HB2 H 1 1.495 0.015 1 2 . . . . 194 LEU HB2 . 25060 1 91 . 1 1 14 14 LEU HB3 H 1 1.717 0.015 1 2 . . . . 194 LEU HB3 . 25060 1 92 . 1 1 14 14 LEU C C 13 174.408 0.150 1 1 . . . . 194 LEU C . 25060 1 93 . 1 1 14 14 LEU CA C 13 54.961 0.150 3 1 . . . . 194 LEU CA . 25060 1 94 . 1 1 14 14 LEU CB C 13 44.699 0.150 3 1 . . . . 194 LEU CB . 25060 1 95 . 1 1 14 14 LEU N N 15 124.177 0.150 7 1 . . . . 194 LEU N . 25060 1 96 . 1 1 15 15 LEU H H 1 8.499 0.015 12 1 . . . . 195 LEU H . 25060 1 97 . 1 1 15 15 LEU CA C 13 53.256 0.150 1 1 . . . . 195 LEU CA . 25060 1 98 . 1 1 15 15 LEU CB C 13 38.087 0.150 1 1 . . . . 195 LEU CB . 25060 1 99 . 1 1 15 15 LEU N N 15 127.710 0.150 12 1 . . . . 195 LEU N . 25060 1 100 . 1 1 18 18 TYR C C 13 171.008 0.150 1 1 . . . . 198 TYR C . 25060 1 101 . 1 1 19 19 GLY H H 1 7.602 0.015 4 1 . . . . 199 GLY H . 25060 1 102 . 1 1 19 19 GLY HA2 H 1 3.551 0.015 1 2 . . . . 199 GLY HA2 . 25060 1 103 . 1 1 19 19 GLY HA3 H 1 3.763 0.015 1 2 . . . . 199 GLY HA3 . 25060 1 104 . 1 1 19 19 GLY C C 13 169.270 0.150 1 1 . . . . 199 GLY C . 25060 1 105 . 1 1 19 19 GLY CA C 13 45.315 0.150 3 1 . . . . 199 GLY CA . 25060 1 106 . 1 1 19 19 GLY N N 15 104.903 0.150 4 1 . . . . 199 GLY N . 25060 1 107 . 1 1 20 20 PHE H H 1 8.528 0.015 9 1 . . . . 200 PHE H . 25060 1 108 . 1 1 20 20 PHE HA H 1 5.635 0.015 1 1 . . . . 200 PHE HA . 25060 1 109 . 1 1 20 20 PHE HB2 H 1 2.625 0.015 1 2 . . . . 200 PHE HB2 . 25060 1 110 . 1 1 20 20 PHE C C 13 175.457 0.150 1 1 . . . . 200 PHE C . 25060 1 111 . 1 1 20 20 PHE CA C 13 56.856 0.150 3 1 . . . . 200 PHE CA . 25060 1 112 . 1 1 20 20 PHE CB C 13 44.081 0.150 3 1 . . . . 200 PHE CB . 25060 1 113 . 1 1 20 20 PHE N N 15 112.002 0.150 9 1 . . . . 200 PHE N . 25060 1 114 . 1 1 21 21 ILE H H 1 9.703 0.015 11 1 . . . . 201 ILE H . 25060 1 115 . 1 1 21 21 ILE HA H 1 4.419 0.015 1 1 . . . . 201 ILE HA . 25060 1 116 . 1 1 21 21 ILE HB H 1 1.169 0.015 1 1 . . . . 201 ILE HB . 25060 1 117 . 1 1 21 21 ILE C C 13 175.340 0.150 1 1 . . . . 201 ILE C . 25060 1 118 . 1 1 21 21 ILE CA C 13 59.931 0.150 3 1 . . . . 201 ILE CA . 25060 1 119 . 1 1 21 21 ILE CB C 13 43.091 0.150 3 1 . . . . 201 ILE CB . 25060 1 120 . 1 1 21 21 ILE N N 15 124.572 0.150 11 1 . . . . 201 ILE N . 25060 1 121 . 1 1 22 22 GLN H H 1 9.292 0.015 11 1 . . . . 202 GLN H . 25060 1 122 . 1 1 22 22 GLN HA H 1 4.817 0.015 1 1 . . . . 202 GLN HA . 25060 1 123 . 1 1 22 22 GLN HB2 H 1 2.037 0.015 1 2 . . . . 202 GLN HB2 . 25060 1 124 . 1 1 22 22 GLN HE21 H 1 6.771 0.015 2 2 . . . . 202 GLN HE21 . 25060 1 125 . 1 1 22 22 GLN HE22 H 1 7.848 0.015 2 2 . . . . 202 GLN HE22 . 25060 1 126 . 1 1 22 22 GLN C C 13 176.002 0.150 1 1 . . . . 202 GLN C . 25060 1 127 . 1 1 22 22 GLN CA C 13 54.898 0.150 3 1 . . . . 202 GLN CA . 25060 1 128 . 1 1 22 22 GLN CB C 13 29.420 0.150 3 1 . . . . 202 GLN CB . 25060 1 129 . 1 1 22 22 GLN N N 15 126.506 0.150 11 1 . . . . 202 GLN N . 25060 1 130 . 1 1 22 22 GLN NE2 N 15 111.348 0.150 4 1 . . . . 202 GLN NE . 25060 1 131 . 1 1 23 23 CYS H H 1 8.775 0.015 11 1 . . . . 203 CYS H . 25060 1 132 . 1 1 23 23 CYS C C 13 175.236 0.150 1 1 . . . . 203 CYS C . 25060 1 133 . 1 1 23 23 CYS CA C 13 62.577 0.150 3 1 . . . . 203 CYS CA . 25060 1 134 . 1 1 23 23 CYS CB C 13 28.706 0.150 2 1 . . . . 203 CYS CB . 25060 1 135 . 1 1 23 23 CYS N N 15 127.232 0.150 11 1 . . . . 203 CYS N . 25060 1 136 . 1 1 24 24 CYS H H 1 8.882 0.015 8 1 . . . . 204 CYS H . 25060 1 137 . 1 1 24 24 CYS HA H 1 4.627 0.015 1 1 . . . . 204 CYS HA . 25060 1 138 . 1 1 24 24 CYS HB2 H 1 2.899 0.015 1 2 . . . . 204 CYS HB2 . 25060 1 139 . 1 1 24 24 CYS HB3 H 1 3.263 0.015 1 2 . . . . 204 CYS HB3 . 25060 1 140 . 1 1 24 24 CYS C C 13 176.117 0.150 1 1 . . . . 204 CYS C . 25060 1 141 . 1 1 24 24 CYS CA C 13 61.027 0.150 3 1 . . . . 204 CYS CA . 25060 1 142 . 1 1 24 24 CYS CB C 13 28.591 0.150 3 1 . . . . 204 CYS CB . 25060 1 143 . 1 1 24 24 CYS N N 15 118.926 0.150 8 1 . . . . 204 CYS N . 25060 1 144 . 1 1 25 25 GLU H H 1 9.190 0.015 12 1 . . . . 205 GLU H . 25060 1 145 . 1 1 25 25 GLU HA H 1 4.472 0.015 1 1 . . . . 205 GLU HA . 25060 1 146 . 1 1 25 25 GLU HB2 H 1 2.145 0.015 1 2 . . . . 205 GLU HB2 . 25060 1 147 . 1 1 25 25 GLU HB3 H 1 2.379 0.015 1 2 . . . . 205 GLU HB3 . 25060 1 148 . 1 1 25 25 GLU C C 13 175.105 0.150 1 1 . . . . 205 GLU C . 25060 1 149 . 1 1 25 25 GLU CA C 13 57.198 0.150 3 1 . . . . 205 GLU CA . 25060 1 150 . 1 1 25 25 GLU CB C 13 29.614 0.150 3 1 . . . . 205 GLU CB . 25060 1 151 . 1 1 25 25 GLU N N 15 118.856 0.150 12 1 . . . . 205 GLU N . 25060 1 152 . 1 1 26 26 ARG H H 1 7.667 0.015 12 1 . . . . 206 ARG H . 25060 1 153 . 1 1 26 26 ARG HA H 1 4.554 0.015 1 1 . . . . 206 ARG HA . 25060 1 154 . 1 1 26 26 ARG HB3 H 1 2.064 0.015 1 2 . . . . 206 ARG HB3 . 25060 1 155 . 1 1 26 26 ARG C C 13 174.042 0.150 1 1 . . . . 206 ARG C . 25060 1 156 . 1 1 26 26 ARG CA C 13 53.915 0.150 3 1 . . . . 206 ARG CA . 25060 1 157 . 1 1 26 26 ARG CB C 13 31.463 0.150 3 1 . . . . 206 ARG CB . 25060 1 158 . 1 1 26 26 ARG N N 15 114.766 0.150 12 1 . . . . 206 ARG N . 25060 1 159 . 1 1 27 27 GLN H H 1 8.558 0.015 11 1 . . . . 207 GLN H . 25060 1 160 . 1 1 27 27 GLN HA H 1 4.653 0.015 1 1 . . . . 207 GLN HA . 25060 1 161 . 1 1 27 27 GLN HB2 H 1 2.025 0.015 1 2 . . . . 207 GLN HB2 . 25060 1 162 . 1 1 27 27 GLN HB3 H 1 2.097 0.015 1 2 . . . . 207 GLN HB3 . 25060 1 163 . 1 1 27 27 GLN HE21 H 1 6.862 0.015 2 2 . . . . 207 GLN HE21 . 25060 1 164 . 1 1 27 27 GLN HE22 H 1 7.605 0.015 2 2 . . . . 207 GLN HE22 . 25060 1 165 . 1 1 27 27 GLN C C 13 174.976 0.150 1 1 . . . . 207 GLN C . 25060 1 166 . 1 1 27 27 GLN CA C 13 55.155 0.150 3 1 . . . . 207 GLN CA . 25060 1 167 . 1 1 27 27 GLN CB C 13 27.422 0.150 3 1 . . . . 207 GLN CB . 25060 1 168 . 1 1 27 27 GLN N N 15 120.114 0.150 11 1 . . . . 207 GLN N . 25060 1 169 . 1 1 27 27 GLN NE2 N 15 112.636 0.150 4 1 . . . . 207 GLN NE . 25060 1 170 . 1 1 28 28 ALA H H 1 8.224 0.015 12 1 . . . . 208 ALA H . 25060 1 171 . 1 1 28 28 ALA HA H 1 4.537 0.015 1 1 . . . . 208 ALA HA . 25060 1 172 . 1 1 28 28 ALA HB1 H 1 1.411 0.015 1 1 . . . . 208 ALA HB . 25060 1 173 . 1 1 28 28 ALA HB2 H 1 1.411 0.015 1 1 . . . . 208 ALA HB . 25060 1 174 . 1 1 28 28 ALA HB3 H 1 1.411 0.015 1 1 . . . . 208 ALA HB . 25060 1 175 . 1 1 28 28 ALA C C 13 174.073 0.150 1 1 . . . . 208 ALA C . 25060 1 176 . 1 1 28 28 ALA CA C 13 52.526 0.150 3 1 . . . . 208 ALA CA . 25060 1 177 . 1 1 28 28 ALA CB C 13 21.404 0.150 3 1 . . . . 208 ALA CB . 25060 1 178 . 1 1 28 28 ALA N N 15 125.426 0.150 12 1 . . . . 208 ALA N . 25060 1 179 . 1 1 29 29 ARG H H 1 8.503 0.015 11 1 . . . . 209 ARG H . 25060 1 180 . 1 1 29 29 ARG C C 13 175.854 0.150 1 1 . . . . 209 ARG C . 25060 1 181 . 1 1 29 29 ARG CA C 13 54.678 0.150 2 1 . . . . 209 ARG CA . 25060 1 182 . 1 1 29 29 ARG CB C 13 32.586 0.150 2 1 . . . . 209 ARG CB . 25060 1 183 . 1 1 29 29 ARG N N 15 123.250 0.150 11 1 . . . . 209 ARG N . 25060 1 184 . 1 1 30 30 LEU H H 1 9.296 0.015 5 1 . . . . 210 LEU H . 25060 1 185 . 1 1 30 30 LEU N N 15 125.072 0.150 5 1 . . . . 210 LEU N . 25060 1 186 . 1 1 31 31 PHE H H 1 8.756 0.015 1 1 . . . . 211 PHE H . 25060 1 187 . 1 1 31 31 PHE C C 13 173.803 0.150 1 1 . . . . 211 PHE C . 25060 1 188 . 1 1 31 31 PHE CA C 13 57.515 0.150 2 1 . . . . 211 PHE CA . 25060 1 189 . 1 1 31 31 PHE N N 15 126.185 0.150 1 1 . . . . 211 PHE N . 25060 1 190 . 1 1 32 32 PHE H H 1 7.624 0.015 7 1 . . . . 212 PHE H . 25060 1 191 . 1 1 32 32 PHE HA H 1 4.836 0.015 1 1 . . . . 212 PHE HA . 25060 1 192 . 1 1 32 32 PHE C C 13 170.599 0.150 1 1 . . . . 212 PHE C . 25060 1 193 . 1 1 32 32 PHE CA C 13 55.717 0.150 1 1 . . . . 212 PHE CA . 25060 1 194 . 1 1 32 32 PHE CB C 13 43.515 0.150 2 1 . . . . 212 PHE CB . 25060 1 195 . 1 1 32 32 PHE N N 15 122.861 0.150 7 1 . . . . 212 PHE N . 25060 1 196 . 1 1 33 33 HIS H H 1 9.361 0.015 7 1 . . . . 213 HIS H . 25060 1 197 . 1 1 33 33 HIS CA C 13 56.533 0.150 1 1 . . . . 213 HIS CA . 25060 1 198 . 1 1 33 33 HIS CB C 13 32.497 0.150 1 1 . . . . 213 HIS CB . 25060 1 199 . 1 1 33 33 HIS N N 15 122.104 0.150 7 1 . . . . 213 HIS N . 25060 1 200 . 1 1 34 34 PHE H H 1 7.730 0.015 1 1 . . . . 214 PHE H . 25060 1 201 . 1 1 34 34 PHE N N 15 125.735 0.150 1 1 . . . . 214 PHE N . 25060 1 202 . 1 1 35 35 SER HA H 1 4.468 0.015 1 1 . . . . 215 SER HA . 25060 1 203 . 1 1 35 35 SER C C 13 176.226 0.150 1 1 . . . . 215 SER C . 25060 1 204 . 1 1 36 36 GLN H H 1 8.335 0.015 6 1 . . . . 216 GLN H . 25060 1 205 . 1 1 36 36 GLN HA H 1 4.476 0.015 1 1 . . . . 216 GLN HA . 25060 1 206 . 1 1 36 36 GLN HB2 H 1 2.564 0.015 1 2 . . . . 216 GLN HB2 . 25060 1 207 . 1 1 36 36 GLN HB3 H 1 2.902 0.015 1 2 . . . . 216 GLN HB3 . 25060 1 208 . 1 1 36 36 GLN HE21 H 1 7.054 0.015 2 2 . . . . 216 GLN HE21 . 25060 1 209 . 1 1 36 36 GLN HE22 H 1 7.943 0.015 2 2 . . . . 216 GLN HE22 . 25060 1 210 . 1 1 36 36 GLN C C 13 174.476 0.150 1 1 . . . . 216 GLN C . 25060 1 211 . 1 1 36 36 GLN CA C 13 55.142 0.150 2 1 . . . . 216 GLN CA . 25060 1 212 . 1 1 36 36 GLN CB C 13 28.669 0.150 3 1 . . . . 216 GLN CB . 25060 1 213 . 1 1 36 36 GLN N N 15 119.975 0.150 6 1 . . . . 216 GLN N . 25060 1 214 . 1 1 36 36 GLN NE2 N 15 115.107 0.150 4 1 . . . . 216 GLN NE . 25060 1 215 . 1 1 37 37 PHE H H 1 7.984 0.015 11 1 . . . . 217 PHE H . 25060 1 216 . 1 1 37 37 PHE HA H 1 5.165 0.015 1 1 . . . . 217 PHE HA . 25060 1 217 . 1 1 37 37 PHE HB2 H 1 2.663 0.015 1 2 . . . . 217 PHE HB2 . 25060 1 218 . 1 1 37 37 PHE HB3 H 1 3.282 0.015 1 2 . . . . 217 PHE HB3 . 25060 1 219 . 1 1 37 37 PHE C C 13 174.567 0.150 1 1 . . . . 217 PHE C . 25060 1 220 . 1 1 37 37 PHE CA C 13 56.975 0.150 2 1 . . . . 217 PHE CA . 25060 1 221 . 1 1 37 37 PHE CB C 13 41.075 0.150 3 1 . . . . 217 PHE CB . 25060 1 222 . 1 1 37 37 PHE N N 15 121.910 0.150 11 1 . . . . 217 PHE N . 25060 1 223 . 1 1 38 38 SER H H 1 8.252 0.015 11 1 . . . . 218 SER H . 25060 1 224 . 1 1 38 38 SER HA H 1 4.422 0.015 1 1 . . . . 218 SER HA . 25060 1 225 . 1 1 38 38 SER HB2 H 1 3.610 0.015 1 1 . . . . 218 SER QB . 25060 1 226 . 1 1 38 38 SER HB3 H 1 3.610 0.015 1 1 . . . . 218 SER QB . 25060 1 227 . 1 1 38 38 SER C C 13 172.654 0.150 1 1 . . . . 218 SER C . 25060 1 228 . 1 1 38 38 SER CA C 13 57.323 0.150 3 1 . . . . 218 SER CA . 25060 1 229 . 1 1 38 38 SER CB C 13 63.248 0.150 3 1 . . . . 218 SER CB . 25060 1 230 . 1 1 38 38 SER N N 15 124.302 0.150 11 1 . . . . 218 SER N . 25060 1 231 . 1 1 39 39 GLY H H 1 7.319 0.015 10 1 . . . . 219 GLY H . 25060 1 232 . 1 1 39 39 GLY CA C 13 43.905 0.150 3 1 . . . . 219 GLY CA . 25060 1 233 . 1 1 39 39 GLY N N 15 111.277 0.150 10 1 . . . . 219 GLY N . 25060 1 234 . 1 1 40 40 ASN H H 1 8.531 0.015 6 1 . . . . 220 ASN H . 25060 1 235 . 1 1 40 40 ASN HA H 1 4.857 0.015 1 1 . . . . 220 ASN HA . 25060 1 236 . 1 1 40 40 ASN HB2 H 1 2.627 0.015 1 2 . . . . 220 ASN HB2 . 25060 1 237 . 1 1 40 40 ASN HB3 H 1 2.738 0.015 1 2 . . . . 220 ASN HB3 . 25060 1 238 . 1 1 40 40 ASN HD21 H 1 6.967 0.015 2 2 . . . . 220 ASN HD21 . 25060 1 239 . 1 1 40 40 ASN HD22 H 1 7.388 0.015 2 2 . . . . 220 ASN HD22 . 25060 1 240 . 1 1 40 40 ASN CA C 13 52.418 0.150 2 1 . . . . 220 ASN CA . 25060 1 241 . 1 1 40 40 ASN CB C 13 38.099 0.150 2 1 . . . . 220 ASN CB . 25060 1 242 . 1 1 40 40 ASN N N 15 118.168 0.150 6 1 . . . . 220 ASN N . 25060 1 243 . 1 1 40 40 ASN ND2 N 15 110.887 0.150 4 1 . . . . 220 ASN ND . 25060 1 244 . 1 1 41 41 ILE H H 1 8.850 0.015 9 1 . . . . 221 ILE H . 25060 1 245 . 1 1 41 41 ILE HA H 1 3.598 0.015 1 1 . . . . 221 ILE HA . 25060 1 246 . 1 1 41 41 ILE HB H 1 1.606 0.015 1 1 . . . . 221 ILE HB . 25060 1 247 . 1 1 41 41 ILE C C 13 176.004 0.150 1 1 . . . . 221 ILE C . 25060 1 248 . 1 1 41 41 ILE CA C 13 61.417 0.150 3 1 . . . . 221 ILE CA . 25060 1 249 . 1 1 41 41 ILE CB C 13 38.252 0.150 3 1 . . . . 221 ILE CB . 25060 1 250 . 1 1 41 41 ILE N N 15 129.418 0.150 9 1 . . . . 221 ILE N . 25060 1 251 . 1 1 42 42 ASP H H 1 8.074 0.015 11 1 . . . . 222 ASP H . 25060 1 252 . 1 1 42 42 ASP HA H 1 4.328 0.015 1 1 . . . . 222 ASP HA . 25060 1 253 . 1 1 42 42 ASP HB2 H 1 2.444 0.015 1 2 . . . . 222 ASP HB2 . 25060 1 254 . 1 1 42 42 ASP HB3 H 1 2.526 0.015 1 2 . . . . 222 ASP HB3 . 25060 1 255 . 1 1 42 42 ASP C C 13 177.012 0.150 1 1 . . . . 222 ASP C . 25060 1 256 . 1 1 42 42 ASP CA C 13 56.208 0.150 3 1 . . . . 222 ASP CA . 25060 1 257 . 1 1 42 42 ASP CB C 13 39.729 0.150 3 1 . . . . 222 ASP CB . 25060 1 258 . 1 1 42 42 ASP N N 15 120.336 0.150 11 1 . . . . 222 ASP N . 25060 1 259 . 1 1 43 43 HIS H H 1 7.617 0.015 12 1 . . . . 223 HIS H . 25060 1 260 . 1 1 43 43 HIS HA H 1 4.748 0.015 1 1 . . . . 223 HIS HA . 25060 1 261 . 1 1 43 43 HIS HB2 H 1 3.044 0.015 1 2 . . . . 223 HIS HB2 . 25060 1 262 . 1 1 43 43 HIS HB3 H 1 3.507 0.015 1 2 . . . . 223 HIS HB3 . 25060 1 263 . 1 1 43 43 HIS C C 13 173.629 0.150 1 1 . . . . 223 HIS C . 25060 1 264 . 1 1 43 43 HIS CA C 13 53.823 0.150 2 1 . . . . 223 HIS CA . 25060 1 265 . 1 1 43 43 HIS CB C 13 30.146 0.150 1 1 . . . . 223 HIS CB . 25060 1 266 . 1 1 43 43 HIS N N 15 115.290 0.150 12 1 . . . . 223 HIS N . 25060 1 267 . 1 1 44 44 LEU H H 1 7.311 0.015 9 1 . . . . 224 LEU H . 25060 1 268 . 1 1 44 44 LEU HB2 H 1 0.835 0.015 1 2 . . . . 224 LEU HB2 . 25060 1 269 . 1 1 44 44 LEU HB3 H 1 1.586 0.015 1 2 . . . . 224 LEU HB3 . 25060 1 270 . 1 1 44 44 LEU C C 13 174.395 0.150 1 1 . . . . 224 LEU C . 25060 1 271 . 1 1 44 44 LEU CA C 13 54.774 0.150 3 1 . . . . 224 LEU CA . 25060 1 272 . 1 1 44 44 LEU CB C 13 43.633 0.150 3 1 . . . . 224 LEU CB . 25060 1 273 . 1 1 44 44 LEU N N 15 124.219 0.150 9 1 . . . . 224 LEU N . 25060 1 274 . 1 1 45 45 LYS H H 1 8.811 0.015 11 1 . . . . 225 LYS H . 25060 1 275 . 1 1 45 45 LYS HA H 1 4.605 0.015 1 1 . . . . 225 LYS HA . 25060 1 276 . 1 1 45 45 LYS HB2 H 1 1.699 0.015 1 1 . . . . 225 LYS QB . 25060 1 277 . 1 1 45 45 LYS HB3 H 1 1.699 0.015 1 1 . . . . 225 LYS QB . 25060 1 278 . 1 1 45 45 LYS C C 13 176.040 0.150 1 1 . . . . 225 LYS C . 25060 1 279 . 1 1 45 45 LYS CA C 13 53.946 0.150 3 1 . . . . 225 LYS CA . 25060 1 280 . 1 1 45 45 LYS CB C 13 35.699 0.150 3 1 . . . . 225 LYS CB . 25060 1 281 . 1 1 45 45 LYS N N 15 125.304 0.150 11 1 . . . . 225 LYS N . 25060 1 282 . 1 1 46 46 ILE H H 1 8.210 0.015 11 1 . . . . 226 ILE H . 25060 1 283 . 1 1 46 46 ILE HA H 1 3.391 0.015 1 1 . . . . 226 ILE HA . 25060 1 284 . 1 1 46 46 ILE HB H 1 1.742 0.015 1 1 . . . . 226 ILE HB . 25060 1 285 . 1 1 46 46 ILE C C 13 177.519 0.150 1 1 . . . . 226 ILE C . 25060 1 286 . 1 1 46 46 ILE CA C 13 63.403 0.150 3 1 . . . . 226 ILE CA . 25060 1 287 . 1 1 46 46 ILE CB C 13 36.873 0.150 3 1 . . . . 226 ILE CB . 25060 1 288 . 1 1 46 46 ILE N N 15 119.293 0.150 11 1 . . . . 226 ILE N . 25060 1 289 . 1 1 47 47 GLY H H 1 9.097 0.015 10 1 . . . . 227 GLY H . 25060 1 290 . 1 1 47 47 GLY HA2 H 1 3.543 0.015 1 2 . . . . 227 GLY HA2 . 25060 1 291 . 1 1 47 47 GLY HA3 H 1 4.491 0.015 1 2 . . . . 227 GLY HA3 . 25060 1 292 . 1 1 47 47 GLY C C 13 174.017 0.150 1 1 . . . . 227 GLY C . 25060 1 293 . 1 1 47 47 GLY CA C 13 44.710 0.150 3 1 . . . . 227 GLY CA . 25060 1 294 . 1 1 47 47 GLY N N 15 116.039 0.150 10 1 . . . . 227 GLY N . 25060 1 295 . 1 1 48 48 ASP H H 1 8.039 0.015 9 1 . . . . 228 ASP H . 25060 1 296 . 1 1 48 48 ASP CA C 13 53.583 0.150 1 1 . . . . 228 ASP CA . 25060 1 297 . 1 1 48 48 ASP CB C 13 40.125 0.150 1 1 . . . . 228 ASP CB . 25060 1 298 . 1 1 48 48 ASP N N 15 122.204 0.150 9 1 . . . . 228 ASP N . 25060 1 299 . 1 1 49 49 PRO HA H 1 5.379 0.015 1 1 . . . . 229 PRO HA . 25060 1 300 . 1 1 49 49 PRO HB2 H 1 2.043 0.015 1 2 . . . . 229 PRO HB2 . 25060 1 301 . 1 1 49 49 PRO HB3 H 1 2.317 0.015 1 2 . . . . 229 PRO HB3 . 25060 1 302 . 1 1 49 49 PRO C C 13 177.129 0.150 1 1 . . . . 229 PRO C . 25060 1 303 . 1 1 49 49 PRO CA C 13 61.887 0.150 2 1 . . . . 229 PRO CA . 25060 1 304 . 1 1 49 49 PRO CB C 13 32.072 0.150 2 1 . . . . 229 PRO CB . 25060 1 305 . 1 1 50 50 VAL H H 1 8.880 0.015 12 1 . . . . 230 VAL H . 25060 1 306 . 1 1 50 50 VAL HA H 1 5.325 0.015 1 1 . . . . 230 VAL HA . 25060 1 307 . 1 1 50 50 VAL HB H 1 2.114 0.015 1 1 . . . . 230 VAL HB . 25060 1 308 . 1 1 50 50 VAL C C 13 173.534 0.150 1 1 . . . . 230 VAL C . 25060 1 309 . 1 1 50 50 VAL CA C 13 58.614 0.150 3 1 . . . . 230 VAL CA . 25060 1 310 . 1 1 50 50 VAL CB C 13 36.772 0.150 3 1 . . . . 230 VAL CB . 25060 1 311 . 1 1 50 50 VAL N N 15 114.665 0.150 12 1 . . . . 230 VAL N . 25060 1 312 . 1 1 51 51 GLU H H 1 9.141 0.015 11 1 . . . . 231 GLU H . 25060 1 313 . 1 1 51 51 GLU HA H 1 5.397 0.015 1 1 . . . . 231 GLU HA . 25060 1 314 . 1 1 51 51 GLU HB2 H 1 1.847 0.015 1 1 . . . . 231 GLU QB . 25060 1 315 . 1 1 51 51 GLU HB3 H 1 1.847 0.015 1 1 . . . . 231 GLU QB . 25060 1 316 . 1 1 51 51 GLU C C 13 174.719 0.150 1 1 . . . . 231 GLU C . 25060 1 317 . 1 1 51 51 GLU CA C 13 53.646 0.150 3 1 . . . . 231 GLU CA . 25060 1 318 . 1 1 51 51 GLU CB C 13 34.169 0.150 3 1 . . . . 231 GLU CB . 25060 1 319 . 1 1 51 51 GLU N N 15 120.203 0.150 11 1 . . . . 231 GLU N . 25060 1 320 . 1 1 52 52 PHE H H 1 8.250 0.015 11 1 . . . . 232 PHE H . 25060 1 321 . 1 1 52 52 PHE HA H 1 5.118 0.015 1 1 . . . . 232 PHE HA . 25060 1 322 . 1 1 52 52 PHE C C 13 171.917 0.150 1 1 . . . . 232 PHE C . 25060 1 323 . 1 1 52 52 PHE CA C 13 56.493 0.150 3 1 . . . . 232 PHE CA . 25060 1 324 . 1 1 52 52 PHE CB C 13 41.325 0.150 3 1 . . . . 232 PHE CB . 25060 1 325 . 1 1 52 52 PHE N N 15 117.118 0.150 11 1 . . . . 232 PHE N . 25060 1 326 . 1 1 53 53 GLU H H 1 8.784 0.015 10 1 . . . . 233 GLU H . 25060 1 327 . 1 1 53 53 GLU HA H 1 4.893 0.015 1 1 . . . . 233 GLU HA . 25060 1 328 . 1 1 53 53 GLU HB2 H 1 1.862 0.015 1 1 . . . . 233 GLU QB . 25060 1 329 . 1 1 53 53 GLU HB3 H 1 1.862 0.015 1 1 . . . . 233 GLU QB . 25060 1 330 . 1 1 53 53 GLU C C 13 175.790 0.150 1 1 . . . . 233 GLU C . 25060 1 331 . 1 1 53 53 GLU CA C 13 54.192 0.150 2 1 . . . . 233 GLU CA . 25060 1 332 . 1 1 53 53 GLU CB C 13 32.745 0.150 2 1 . . . . 233 GLU CB . 25060 1 333 . 1 1 53 53 GLU N N 15 117.484 0.150 10 1 . . . . 233 GLU N . 25060 1 334 . 1 1 54 54 MET H H 1 9.653 0.015 8 1 . . . . 234 MET H . 25060 1 335 . 1 1 54 54 MET HA H 1 5.119 0.015 1 1 . . . . 234 MET HA . 25060 1 336 . 1 1 54 54 MET C C 13 175.506 0.150 1 1 . . . . 234 MET C . 25060 1 337 . 1 1 54 54 MET CA C 13 56.295 0.150 3 1 . . . . 234 MET CA . 25060 1 338 . 1 1 54 54 MET CB C 13 33.419 0.150 1 1 . . . . 234 MET CB . 25060 1 339 . 1 1 54 54 MET N N 15 128.948 0.150 8 1 . . . . 234 MET N . 25060 1 340 . 1 1 55 55 THR H H 1 8.854 0.015 9 1 . . . . 235 THR H . 25060 1 341 . 1 1 55 55 THR HA H 1 4.550 0.015 1 1 . . . . 235 THR HA . 25060 1 342 . 1 1 55 55 THR HB H 1 4.274 0.015 1 1 . . . . 235 THR HB . 25060 1 343 . 1 1 55 55 THR C C 13 171.430 0.150 1 1 . . . . 235 THR C . 25060 1 344 . 1 1 55 55 THR CA C 13 59.632 0.150 2 1 . . . . 235 THR CA . 25060 1 345 . 1 1 55 55 THR CB C 13 70.245 0.150 2 1 . . . . 235 THR CB . 25060 1 346 . 1 1 55 55 THR N N 15 122.266 0.150 9 1 . . . . 235 THR N . 25060 1 347 . 1 1 56 56 TYR H H 1 8.332 0.015 9 1 . . . . 236 TYR H . 25060 1 348 . 1 1 56 56 TYR HA H 1 4.969 0.015 1 1 . . . . 236 TYR HA . 25060 1 349 . 1 1 56 56 TYR C C 13 175.976 0.150 1 1 . . . . 236 TYR C . 25060 1 350 . 1 1 56 56 TYR CA C 13 57.038 0.150 3 1 . . . . 236 TYR CA . 25060 1 351 . 1 1 56 56 TYR CB C 13 40.121 0.150 3 1 . . . . 236 TYR CB . 25060 1 352 . 1 1 56 56 TYR N N 15 117.444 0.150 9 1 . . . . 236 TYR N . 25060 1 353 . 1 1 57 57 ASP H H 1 9.059 0.015 10 1 . . . . 237 ASP H . 25060 1 354 . 1 1 57 57 ASP HA H 1 4.571 0.015 1 1 . . . . 237 ASP HA . 25060 1 355 . 1 1 57 57 ASP C C 13 177.966 0.150 1 1 . . . . 237 ASP C . 25060 1 356 . 1 1 57 57 ASP CA C 13 54.683 0.150 3 1 . . . . 237 ASP CA . 25060 1 357 . 1 1 57 57 ASP CB C 13 43.124 0.150 3 1 . . . . 237 ASP CB . 25060 1 358 . 1 1 57 57 ASP N N 15 125.857 0.150 10 1 . . . . 237 ASP N . 25060 1 359 . 1 1 58 58 ARG H H 1 9.096 0.015 10 1 . . . . 238 ARG H . 25060 1 360 . 1 1 58 58 ARG HA H 1 4.113 0.015 1 1 . . . . 238 ARG HA . 25060 1 361 . 1 1 58 58 ARG HB2 H 1 1.936 0.015 1 1 . . . . 238 ARG QB . 25060 1 362 . 1 1 58 58 ARG HB3 H 1 1.936 0.015 1 1 . . . . 238 ARG QB . 25060 1 363 . 1 1 58 58 ARG C C 13 177.126 0.150 1 1 . . . . 238 ARG C . 25060 1 364 . 1 1 58 58 ARG CA C 13 58.923 0.150 2 1 . . . . 238 ARG CA . 25060 1 365 . 1 1 58 58 ARG CB C 13 30.108 0.150 2 1 . . . . 238 ARG CB . 25060 1 366 . 1 1 58 58 ARG N N 15 128.020 0.150 10 1 . . . . 238 ARG N . 25060 1 367 . 1 1 59 59 ARG H H 1 8.669 0.015 9 1 . . . . 239 ARG H . 25060 1 368 . 1 1 59 59 ARG CA C 13 58.528 0.150 1 1 . . . . 239 ARG CA . 25060 1 369 . 1 1 59 59 ARG CB C 13 30.513 0.150 1 1 . . . . 239 ARG CB . 25060 1 370 . 1 1 59 59 ARG N N 15 117.898 0.150 9 1 . . . . 239 ARG N . 25060 1 371 . 1 1 60 60 THR H H 1 8.020 0.015 1 1 . . . . 240 THR H . 25060 1 372 . 1 1 60 60 THR HA H 1 4.383 0.015 1 1 . . . . 240 THR HA . 25060 1 373 . 1 1 60 60 THR HB H 1 4.266 0.015 1 1 . . . . 240 THR HB . 25060 1 374 . 1 1 60 60 THR C C 13 176.506 0.150 1 1 . . . . 240 THR C . 25060 1 375 . 1 1 60 60 THR CA C 13 61.916 0.150 2 1 . . . . 240 THR CA . 25060 1 376 . 1 1 60 60 THR CB C 13 71.444 0.150 2 1 . . . . 240 THR CB . 25060 1 377 . 1 1 60 60 THR N N 15 106.147 0.150 1 1 . . . . 240 THR N . 25060 1 378 . 1 1 61 61 GLY H H 1 8.455 0.015 10 1 . . . . 241 GLY H . 25060 1 379 . 1 1 61 61 GLY HA2 H 1 3.839 0.015 1 2 . . . . 241 GLY HA2 . 25060 1 380 . 1 1 61 61 GLY HA3 H 1 4.164 0.015 1 2 . . . . 241 GLY HA3 . 25060 1 381 . 1 1 61 61 GLY C C 13 173.691 0.150 1 1 . . . . 241 GLY C . 25060 1 382 . 1 1 61 61 GLY CA C 13 45.849 0.150 3 1 . . . . 241 GLY CA . 25060 1 383 . 1 1 61 61 GLY N N 15 111.353 0.150 10 1 . . . . 241 GLY N . 25060 1 384 . 1 1 62 62 LYS H H 1 7.718 0.015 9 1 . . . . 242 LYS H . 25060 1 385 . 1 1 62 62 LYS CA C 13 54.991 0.150 1 1 . . . . 242 LYS CA . 25060 1 386 . 1 1 62 62 LYS CB C 13 32.861 0.150 1 1 . . . . 242 LYS CB . 25060 1 387 . 1 1 62 62 LYS N N 15 120.444 0.150 9 1 . . . . 242 LYS N . 25060 1 388 . 1 1 63 63 PRO C C 13 176.521 0.150 1 1 . . . . 243 PRO C . 25060 1 389 . 1 1 63 63 PRO CA C 13 62.939 0.150 2 1 . . . . 243 PRO CA . 25060 1 390 . 1 1 63 63 PRO CB C 13 32.353 0.150 1 1 . . . . 243 PRO CB . 25060 1 391 . 1 1 64 64 ILE H H 1 8.970 0.015 8 1 . . . . 244 ILE H . 25060 1 392 . 1 1 64 64 ILE C C 13 173.579 0.150 1 1 . . . . 244 ILE C . 25060 1 393 . 1 1 64 64 ILE CA C 13 60.504 0.150 2 1 . . . . 244 ILE CA . 25060 1 394 . 1 1 64 64 ILE CB C 13 43.717 0.150 1 1 . . . . 244 ILE CB . 25060 1 395 . 1 1 64 64 ILE N N 15 118.345 0.150 8 1 . . . . 244 ILE N . 25060 1 396 . 1 1 65 65 ALA H H 1 8.800 0.015 6 1 . . . . 245 ALA H . 25060 1 397 . 1 1 65 65 ALA HA H 1 4.928 0.015 1 1 . . . . 245 ALA HA . 25060 1 398 . 1 1 65 65 ALA HB1 H 1 0.699 0.015 1 1 . . . . 245 ALA HB . 25060 1 399 . 1 1 65 65 ALA HB2 H 1 0.699 0.015 1 1 . . . . 245 ALA HB . 25060 1 400 . 1 1 65 65 ALA HB3 H 1 0.699 0.015 1 1 . . . . 245 ALA HB . 25060 1 401 . 1 1 65 65 ALA C C 13 175.079 0.150 1 1 . . . . 245 ALA C . 25060 1 402 . 1 1 65 65 ALA CA C 13 50.757 0.150 3 1 . . . . 245 ALA CA . 25060 1 403 . 1 1 65 65 ALA CB C 13 21.292 0.150 3 1 . . . . 245 ALA CB . 25060 1 404 . 1 1 65 65 ALA N N 15 122.684 0.150 6 1 . . . . 245 ALA N . 25060 1 405 . 1 1 66 66 SER H H 1 8.891 0.015 11 1 . . . . 246 SER H . 25060 1 406 . 1 1 66 66 SER HA H 1 4.830 0.015 1 1 . . . . 246 SER HA . 25060 1 407 . 1 1 66 66 SER HB2 H 1 3.792 0.015 1 2 . . . . 246 SER HB2 . 25060 1 408 . 1 1 66 66 SER HB3 H 1 3.938 0.015 1 2 . . . . 246 SER HB3 . 25060 1 409 . 1 1 66 66 SER C C 13 172.621 0.150 1 1 . . . . 246 SER C . 25060 1 410 . 1 1 66 66 SER CA C 13 56.381 0.150 2 1 . . . . 246 SER CA . 25060 1 411 . 1 1 66 66 SER CB C 13 66.029 0.150 3 1 . . . . 246 SER CB . 25060 1 412 . 1 1 66 66 SER N N 15 114.897 0.150 11 1 . . . . 246 SER N . 25060 1 413 . 1 1 67 67 GLN H H 1 9.390 0.015 11 1 . . . . 247 GLN H . 25060 1 414 . 1 1 67 67 GLN HA H 1 4.056 0.015 1 1 . . . . 247 GLN HA . 25060 1 415 . 1 1 67 67 GLN HB2 H 1 2.052 0.015 1 2 . . . . 247 GLN HB2 . 25060 1 416 . 1 1 67 67 GLN HB3 H 1 2.172 0.015 1 2 . . . . 247 GLN HB3 . 25060 1 417 . 1 1 67 67 GLN HE21 H 1 6.846 0.015 2 2 . . . . 247 GLN HE21 . 25060 1 418 . 1 1 67 67 GLN HE22 H 1 7.702 0.015 2 2 . . . . 247 GLN HE22 . 25060 1 419 . 1 1 67 67 GLN C C 13 175.121 0.150 1 1 . . . . 247 GLN C . 25060 1 420 . 1 1 67 67 GLN CA C 13 56.534 0.150 2 1 . . . . 247 GLN CA . 25060 1 421 . 1 1 67 67 GLN CB C 13 27.293 0.150 3 1 . . . . 247 GLN CB . 25060 1 422 . 1 1 67 67 GLN N N 15 120.106 0.150 11 1 . . . . 247 GLN N . 25060 1 423 . 1 1 67 67 GLN NE2 N 15 113.363 0.150 4 1 . . . . 247 GLN NE . 25060 1 424 . 1 1 68 68 VAL H H 1 8.407 0.015 11 1 . . . . 248 VAL H . 25060 1 425 . 1 1 68 68 VAL HA H 1 4.729 0.015 1 1 . . . . 248 VAL HA . 25060 1 426 . 1 1 68 68 VAL HB H 1 1.861 0.015 1 1 . . . . 248 VAL HB . 25060 1 427 . 1 1 68 68 VAL C C 13 175.279 0.150 1 1 . . . . 248 VAL C . 25060 1 428 . 1 1 68 68 VAL CA C 13 61.905 0.150 3 1 . . . . 248 VAL CA . 25060 1 429 . 1 1 68 68 VAL CB C 13 32.767 0.150 3 1 . . . . 248 VAL CB . 25060 1 430 . 1 1 68 68 VAL N N 15 120.605 0.150 11 1 . . . . 248 VAL N . 25060 1 431 . 1 1 69 69 SER H H 1 9.267 0.015 11 1 . . . . 249 SER H . 25060 1 432 . 1 1 69 69 SER HA H 1 4.502 0.015 1 1 . . . . 249 SER HA . 25060 1 433 . 1 1 69 69 SER HB3 H 1 3.668 0.015 1 2 . . . . 249 SER HB3 . 25060 1 434 . 1 1 69 69 SER C C 13 173.387 0.150 1 1 . . . . 249 SER C . 25060 1 435 . 1 1 69 69 SER CA C 13 56.978 0.150 2 1 . . . . 249 SER CA . 25060 1 436 . 1 1 69 69 SER CB C 13 65.841 0.150 3 1 . . . . 249 SER CB . 25060 1 437 . 1 1 69 69 SER N N 15 120.209 0.150 11 1 . . . . 249 SER N . 25060 1 438 . 1 1 70 70 LYS H H 1 8.977 0.015 10 1 . . . . 250 LYS H . 25060 1 439 . 1 1 70 70 LYS HA H 1 4.697 0.015 1 1 . . . . 250 LYS HA . 25060 1 440 . 1 1 70 70 LYS HB2 H 1 1.722 0.015 1 2 . . . . 250 LYS HB2 . 25060 1 441 . 1 1 70 70 LYS HB3 H 1 2.046 0.015 1 2 . . . . 250 LYS HB3 . 25060 1 442 . 1 1 70 70 LYS C C 13 177.007 0.150 1 1 . . . . 250 LYS C . 25060 1 443 . 1 1 70 70 LYS CA C 13 57.484 0.150 3 1 . . . . 250 LYS CA . 25060 1 444 . 1 1 70 70 LYS CB C 13 33.490 0.150 3 1 . . . . 250 LYS CB . 25060 1 445 . 1 1 70 70 LYS N N 15 123.047 0.150 10 1 . . . . 250 LYS N . 25060 1 446 . 1 1 71 71 ILE H H 1 7.981 0.015 12 1 . . . . 251 ILE H . 25060 1 447 . 1 1 71 71 ILE HA H 1 4.128 0.015 1 1 . . . . 251 ILE HA . 25060 1 448 . 1 1 71 71 ILE HB H 1 1.730 0.015 1 1 . . . . 251 ILE HB . 25060 1 449 . 1 1 71 71 ILE C C 13 174.534 0.150 1 1 . . . . 251 ILE C . 25060 1 450 . 1 1 71 71 ILE CA C 13 61.986 0.150 3 1 . . . . 251 ILE CA . 25060 1 451 . 1 1 71 71 ILE CB C 13 38.434 0.150 3 1 . . . . 251 ILE CB . 25060 1 452 . 1 1 71 71 ILE N N 15 125.567 0.150 12 1 . . . . 251 ILE N . 25060 1 453 . 1 1 72 72 ALA H H 1 7.993 0.015 11 1 . . . . 252 ALA H . 25060 1 454 . 1 1 72 72 ALA CA C 13 53.666 0.150 1 1 . . . . 252 ALA CA . 25060 1 455 . 1 1 72 72 ALA CB C 13 20.382 0.150 1 1 . . . . 252 ALA CB . 25060 1 456 . 1 1 72 72 ALA N N 15 133.903 0.150 11 1 . . . . 252 ALA N . 25060 1 stop_ save_