data_34178 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34178 _Entry.Title ; Solid-state MAS NMR structure of the HELLF prion amyloid fibrils ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2017-09-25 _Entry.Accession_date 2017-09-25 _Entry.Last_release_date 2018-07-17 _Entry.Original_release_date 2018-07-17 _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 STATE _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_experimental_methods.ID _Entry_experimental_methods.Method _Entry_experimental_methods.Subtype _Entry_experimental_methods.Entry_ID 1 'SOLID-STATE NMR' 'SOLID-STATE NMR' 34178 stop_ 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 D. Martinez D. . . . 34178 2 A. Daskalov A. . . . 34178 3 L. Andreas L. . . . 34178 4 B. Bardiaux B. . . . 34178 5 V. Coustou V. . . . 34178 6 J. Stanek J. . . . 34178 7 M. Berbon M. . . . 34178 8 M. Noubhani M. . . . 34178 9 B. Kauffmann B. . . . 34178 10 J. Wall J. S. . . 34178 11 G. Pintacuda G. . . . 34178 12 S. Saupe S. J. . . 34178 13 B. Habenstein B. . . . 34178 14 A. Loquet A. . . . 34178 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'PROTEIN FIBRIL' . 34178 amyloid . 34178 prion . 34178 'signal transduction' . 34178 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34178 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 179 34178 '15N chemical shifts' 45 34178 '1H chemical shifts' 258 34178 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 . . 2018-10-02 . original BMRB . 34178 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6EKA . 34178 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34178 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; Amyloid fold conservation in the twilight zone of sequence similarity ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'To Be published' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 D. Martinez D. . . . 34178 1 2 A. Daskalov A. . . . 34178 1 3 L. Andreas L. . . . 34178 1 4 B. Bardiaux B. . . . 34178 1 5 V. Coustou V. . . . 34178 1 6 J. Stanek J. . . . 34178 1 7 M. Berbon M. . . . 34178 1 8 A. Noubhani A. . . . 34178 1 9 B. Kauffmann B. . . . 34178 1 10 J. Wall J. S. . . 34178 1 11 G. Pintacuda G. . . . 34178 1 12 S. Saupe S. . . . 34178 1 13 B. Habenstein B. . . . 34178 1 14 A. Loquet A. . . . 34178 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34178 _Assembly.ID 1 _Assembly.Name 'Podospora anserina S mat+ genomic DNA chromosome 3, supercontig 2' _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 'entity_1, 1' 1 $entity_1 A A yes . . . . . . 34178 1 2 'entity_1, 2' 1 $entity_1 B B yes . . . . . . 34178 1 3 'entity_1, 3' 1 $entity_1 C C yes . . . . . . 34178 1 4 'entity_1, 4' 1 $entity_1 D D yes . . . . . . 34178 1 5 'entity_1, 5' 1 $entity_1 E E yes . . . . . . 34178 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34178 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A,B,C,D,E _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MKTLSATRACRTGQKFGEMK TDDHSIAMQGIVGVAQPGVD QSFGSLTTTKSSRAFQGQMD AGSFSNLFSKLEHHHHHH ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 78 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 8515.534 _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 1 208 MET . 34178 1 2 209 LYS . 34178 1 3 210 THR . 34178 1 4 211 LEU . 34178 1 5 212 SER . 34178 1 6 213 ALA . 34178 1 7 214 THR . 34178 1 8 215 ARG . 34178 1 9 216 ALA . 34178 1 10 217 CYS . 34178 1 11 218 ARG . 34178 1 12 219 THR . 34178 1 13 220 GLY . 34178 1 14 221 GLN . 34178 1 15 222 LYS . 34178 1 16 223 PHE . 34178 1 17 224 GLY . 34178 1 18 225 GLU . 34178 1 19 226 MET . 34178 1 20 227 LYS . 34178 1 21 228 THR . 34178 1 22 229 ASP . 34178 1 23 230 ASP . 34178 1 24 231 HIS . 34178 1 25 232 SER . 34178 1 26 233 ILE . 34178 1 27 234 ALA . 34178 1 28 235 MET . 34178 1 29 236 GLN . 34178 1 30 237 GLY . 34178 1 31 238 ILE . 34178 1 32 239 VAL . 34178 1 33 240 GLY . 34178 1 34 241 VAL . 34178 1 35 242 ALA . 34178 1 36 243 GLN . 34178 1 37 244 PRO . 34178 1 38 245 GLY . 34178 1 39 246 VAL . 34178 1 40 247 ASP . 34178 1 41 248 GLN . 34178 1 42 249 SER . 34178 1 43 250 PHE . 34178 1 44 251 GLY . 34178 1 45 252 SER . 34178 1 46 253 LEU . 34178 1 47 254 THR . 34178 1 48 255 THR . 34178 1 49 256 THR . 34178 1 50 257 LYS . 34178 1 51 258 SER . 34178 1 52 259 SER . 34178 1 53 260 ARG . 34178 1 54 261 ALA . 34178 1 55 262 PHE . 34178 1 56 263 GLN . 34178 1 57 264 GLY . 34178 1 58 265 GLN . 34178 1 59 266 MET . 34178 1 60 267 ASP . 34178 1 61 268 ALA . 34178 1 62 269 GLY . 34178 1 63 270 SER . 34178 1 64 271 PHE . 34178 1 65 272 SER . 34178 1 66 273 ASN . 34178 1 67 274 LEU . 34178 1 68 275 PHE . 34178 1 69 276 SER . 34178 1 70 277 LYS . 34178 1 71 278 LEU . 34178 1 72 279 GLU . 34178 1 73 280 HIS . 34178 1 74 281 HIS . 34178 1 75 282 HIS . 34178 1 76 283 HIS . 34178 1 77 284 HIS . 34178 1 78 285 HIS . 34178 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 34178 1 . LYS 2 2 34178 1 . THR 3 3 34178 1 . LEU 4 4 34178 1 . SER 5 5 34178 1 . ALA 6 6 34178 1 . THR 7 7 34178 1 . ARG 8 8 34178 1 . ALA 9 9 34178 1 . CYS 10 10 34178 1 . ARG 11 11 34178 1 . THR 12 12 34178 1 . GLY 13 13 34178 1 . GLN 14 14 34178 1 . LYS 15 15 34178 1 . PHE 16 16 34178 1 . GLY 17 17 34178 1 . GLU 18 18 34178 1 . MET 19 19 34178 1 . LYS 20 20 34178 1 . THR 21 21 34178 1 . ASP 22 22 34178 1 . ASP 23 23 34178 1 . HIS 24 24 34178 1 . SER 25 25 34178 1 . ILE 26 26 34178 1 . ALA 27 27 34178 1 . MET 28 28 34178 1 . GLN 29 29 34178 1 . GLY 30 30 34178 1 . ILE 31 31 34178 1 . VAL 32 32 34178 1 . GLY 33 33 34178 1 . VAL 34 34 34178 1 . ALA 35 35 34178 1 . GLN 36 36 34178 1 . PRO 37 37 34178 1 . GLY 38 38 34178 1 . VAL 39 39 34178 1 . ASP 40 40 34178 1 . GLN 41 41 34178 1 . SER 42 42 34178 1 . PHE 43 43 34178 1 . GLY 44 44 34178 1 . SER 45 45 34178 1 . LEU 46 46 34178 1 . THR 47 47 34178 1 . THR 48 48 34178 1 . THR 49 49 34178 1 . LYS 50 50 34178 1 . SER 51 51 34178 1 . SER 52 52 34178 1 . ARG 53 53 34178 1 . ALA 54 54 34178 1 . PHE 55 55 34178 1 . GLN 56 56 34178 1 . GLY 57 57 34178 1 . GLN 58 58 34178 1 . MET 59 59 34178 1 . ASP 60 60 34178 1 . ALA 61 61 34178 1 . GLY 62 62 34178 1 . SER 63 63 34178 1 . PHE 64 64 34178 1 . SER 65 65 34178 1 . ASN 66 66 34178 1 . LEU 67 67 34178 1 . PHE 68 68 34178 1 . SER 69 69 34178 1 . LYS 70 70 34178 1 . LEU 71 71 34178 1 . GLU 72 72 34178 1 . HIS 73 73 34178 1 . HIS 74 74 34178 1 . HIS 75 75 34178 1 . HIS 76 76 34178 1 . HIS 77 77 34178 1 . HIS 78 78 34178 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 34178 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 515849 organism . 'Podospora anserina (strain S / ATCC MYA-4624 / DSM 980 / FGSC 10383)' 'Pleurage anserina' . . Eukaryota Fungi Podospora anserina 'S / ATCC MYA-4624 / DSM 980 / FGSC 10383' . . . . . . . . . . PODANS_3_9900 . 34178 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 34178 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . 562 Escherichia coli . . . . . . . . . . 34178 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34178 _Sample.ID 1 _Sample.Type fiber _Sample.Sub_type . _Sample.Details '1 mM U-15N/13C labeled HELLF protein, H2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system H2O _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 'HELLF protein' 'U-15N/13C labeled' . . 1 $entity_1 . . 1 . . mM . . . . 34178 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 34178 _Sample.ID 2 _Sample.Type fiber _Sample.Sub_type . _Sample.Details '1 mM (U-14N/13C)/(U-15N/12C)]) HELLF, H2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system H2O _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 HELLF (U-14N/13C)/(U-15N/12C)]) . . 1 $entity_1 . . 1 . . mM . . . . 34178 2 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 34178 _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 pH 7 . pH 34178 1 pressure 1 . atm 34178 1 temperature 298 . K 34178 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34178 _Software.ID 1 _Software.Type . _Software.Name CcpNMR _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 34178 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 34178 1 'peak picking' 34178 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34178 _Software.ID 2 _Software.Type . _Software.Name ARIA _Software.Version 2.3.2 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Rieping, Habeck, Bardiaux, Bernard, Malliavin, Nilges' . . 34178 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure calculation' 34178 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34178 _Software.ID 3 _Software.Type . _Software.Name CNS _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 34178 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 34178 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 34178 _Software.ID 4 _Software.Type . _Software.Name TALOS _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Cornilescu, Delaglio and Bax' . . 34178 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 34178 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 34178 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AvanceIII _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 1000 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 34178 _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 NMR_spectrometer_1 Bruker AvanceIII . 1000 . . . 34178 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 34178 _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 HhCH no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34178 1 2 HhNH no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34178 1 3 HhNH no . . . . . . . . . . 2 $sample_2 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34178 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 34178 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details 'Internal chemical shift calibration, relative to DSS 1H resonance.' 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' . . . . Hz 0 internal indirect 0.25144953 . . . . . 34178 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . 34178 1 N 15 DSS 'methyl protons' . . . . Hz 0 internal indirect 0.101329118 . . . . . 34178 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 34178 _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 $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 HhCH . . . 34178 1 2 HhNH . . . 34178 1 3 HhNH . . . 34178 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 14 14 GLN H H 1 8.596 0.000 . 1 . . . . A 221 GLN H . 34178 1 2 . 1 1 14 14 GLN HA H 1 5.329 0.000 . 1 . . . . A 221 GLN HA . 34178 1 3 . 1 1 14 14 GLN HB2 H 1 1.601 0.000 . 2 . . . . A 221 GLN HB2 . 34178 1 4 . 1 1 14 14 GLN HB3 H 1 1.952 0.000 . 2 . . . . A 221 GLN HB3 . 34178 1 5 . 1 1 14 14 GLN HG2 H 1 2.018 0.000 . 2 . . . . A 221 GLN HG2 . 34178 1 6 . 1 1 14 14 GLN HG3 H 1 2.381 0.000 . 2 . . . . A 221 GLN HG3 . 34178 1 7 . 1 1 14 14 GLN C C 13 175.179 0.000 . 1 . . . . A 221 GLN C . 34178 1 8 . 1 1 14 14 GLN CA C 13 54.252 0.000 . 1 . . . . A 221 GLN CA . 34178 1 9 . 1 1 14 14 GLN CB C 13 34.175 0.000 . 1 . . . . A 221 GLN CB . 34178 1 10 . 1 1 14 14 GLN CG C 13 34.127 0.000 . 1 . . . . A 221 GLN CG . 34178 1 11 . 1 1 14 14 GLN CD C 13 178.476 0.000 . 1 . . . . A 221 GLN CD . 34178 1 12 . 1 1 14 14 GLN N N 15 119.293 0.000 . 1 . . . . A 221 GLN N . 34178 1 13 . 1 1 15 15 LYS H H 1 7.698 0.000 . 1 . . . . A 222 LYS H . 34178 1 14 . 1 1 15 15 LYS HA H 1 4.881 0.000 . 1 . . . . A 222 LYS HA . 34178 1 15 . 1 1 15 15 LYS HB2 H 1 1.528 0.000 . 2 . . . . A 222 LYS HB2 . 34178 1 16 . 1 1 15 15 LYS HB3 H 1 2.173 0.000 . 2 . . . . A 222 LYS HB3 . 34178 1 17 . 1 1 15 15 LYS HG2 H 1 1.222 0.000 . 1 . . . . A 222 LYS HG2 . 34178 1 18 . 1 1 15 15 LYS HG3 H 1 1.222 0.000 . 1 . . . . A 222 LYS HG3 . 34178 1 19 . 1 1 15 15 LYS HD2 H 1 1.481 0.000 . 1 . . . . A 222 LYS HD2 . 34178 1 20 . 1 1 15 15 LYS HD3 H 1 1.481 0.000 . 1 . . . . A 222 LYS HD3 . 34178 1 21 . 1 1 15 15 LYS C C 13 173.849 0.000 . 1 . . . . A 222 LYS C . 34178 1 22 . 1 1 15 15 LYS CA C 13 55.254 0.000 . 1 . . . . A 222 LYS CA . 34178 1 23 . 1 1 15 15 LYS CB C 13 35.604 0.000 . 1 . . . . A 222 LYS CB . 34178 1 24 . 1 1 15 15 LYS CG C 13 24.798 0.000 . 1 . . . . A 222 LYS CG . 34178 1 25 . 1 1 15 15 LYS CD C 13 29.444 0.000 . 1 . . . . A 222 LYS CD . 34178 1 26 . 1 1 15 15 LYS CE C 13 41.842 0.000 . 1 . . . . A 222 LYS CE . 34178 1 27 . 1 1 15 15 LYS N N 15 124.734 0.000 . 1 . . . . A 222 LYS N . 34178 1 28 . 1 1 16 16 PHE H H 1 8.374 0.000 . 1 . . . . A 223 PHE H . 34178 1 29 . 1 1 16 16 PHE HA H 1 4.871 0.000 . 1 . . . . A 223 PHE HA . 34178 1 30 . 1 1 16 16 PHE HB2 H 1 2.771 0.000 . 2 . . . . A 223 PHE HB2 . 34178 1 31 . 1 1 16 16 PHE HB3 H 1 3.402 0.000 . 2 . . . . A 223 PHE HB3 . 34178 1 32 . 1 1 16 16 PHE C C 13 175.982 0.000 . 1 . . . . A 223 PHE C . 34178 1 33 . 1 1 16 16 PHE CA C 13 57.080 0.000 . 1 . . . . A 223 PHE CA . 34178 1 34 . 1 1 16 16 PHE CB C 13 43.307 0.000 . 1 . . . . A 223 PHE CB . 34178 1 35 . 1 1 16 16 PHE N N 15 121.538 0.000 . 1 . . . . A 223 PHE N . 34178 1 36 . 1 1 17 17 GLY H H 1 6.916 0.000 . 1 . . . . A 224 GLY H . 34178 1 37 . 1 1 17 17 GLY HA2 H 1 3.239 0.000 . 2 . . . . A 224 GLY HA2 . 34178 1 38 . 1 1 17 17 GLY HA3 H 1 4.369 0.000 . 2 . . . . A 224 GLY HA3 . 34178 1 39 . 1 1 17 17 GLY C C 13 173.333 0.000 . 1 . . . . A 224 GLY C . 34178 1 40 . 1 1 17 17 GLY CA C 13 43.935 0.000 . 1 . . . . A 224 GLY CA . 34178 1 41 . 1 1 17 17 GLY N N 15 107.989 0.000 . 1 . . . . A 224 GLY N . 34178 1 42 . 1 1 18 18 GLU H H 1 8.394 0.000 . 1 . . . . A 225 GLU H . 34178 1 43 . 1 1 18 18 GLU HA H 1 4.050 0.000 . 1 . . . . A 225 GLU HA . 34178 1 44 . 1 1 18 18 GLU HB2 H 1 1.912 0.000 . 1 . . . . A 225 GLU HB2 . 34178 1 45 . 1 1 18 18 GLU HB3 H 1 1.912 0.000 . 1 . . . . A 225 GLU HB3 . 34178 1 46 . 1 1 18 18 GLU HG2 H 1 2.186 0.000 . 1 . . . . A 225 GLU HG2 . 34178 1 47 . 1 1 18 18 GLU HG3 H 1 2.186 0.000 . 1 . . . . A 225 GLU HG3 . 34178 1 48 . 1 1 18 18 GLU C C 13 175.280 0.000 . 1 . . . . A 225 GLU C . 34178 1 49 . 1 1 18 18 GLU CA C 13 57.464 0.000 . 1 . . . . A 225 GLU CA . 34178 1 50 . 1 1 18 18 GLU CB C 13 30.731 0.000 . 1 . . . . A 225 GLU CB . 34178 1 51 . 1 1 18 18 GLU CG C 13 35.757 0.000 . 1 . . . . A 225 GLU CG . 34178 1 52 . 1 1 18 18 GLU N N 15 118.981 0.000 . 1 . . . . A 225 GLU N . 34178 1 53 . 1 1 19 19 MET H H 1 8.724 0.000 . 1 . . . . A 226 MET H . 34178 1 54 . 1 1 19 19 MET HA H 1 5.357 0.000 . 1 . . . . A 226 MET HA . 34178 1 55 . 1 1 19 19 MET HB2 H 1 1.614 0.000 . 2 . . . . A 226 MET HB2 . 34178 1 56 . 1 1 19 19 MET HB3 H 1 2.054 0.000 . 2 . . . . A 226 MET HB3 . 34178 1 57 . 1 1 19 19 MET HG2 H 1 1.999 0.000 . 2 . . . . A 226 MET HG2 . 34178 1 58 . 1 1 19 19 MET HG3 H 1 2.475 0.000 . 2 . . . . A 226 MET HG3 . 34178 1 59 . 1 1 19 19 MET HE1 H 1 1.790 0.000 . 1 . . . . A 226 MET HE1 . 34178 1 60 . 1 1 19 19 MET HE2 H 1 1.790 0.000 . 1 . . . . A 226 MET HE2 . 34178 1 61 . 1 1 19 19 MET HE3 H 1 1.790 0.000 . 1 . . . . A 226 MET HE3 . 34178 1 62 . 1 1 19 19 MET C C 13 175.232 0.000 . 1 . . . . A 226 MET C . 34178 1 63 . 1 1 19 19 MET CA C 13 55.507 0.000 . 1 . . . . A 226 MET CA . 34178 1 64 . 1 1 19 19 MET CB C 13 34.707 0.000 . 1 . . . . A 226 MET CB . 34178 1 65 . 1 1 19 19 MET CG C 13 32.995 0.000 . 1 . . . . A 226 MET CG . 34178 1 66 . 1 1 19 19 MET CE C 13 18.912 0.000 . 1 . . . . A 226 MET CE . 34178 1 67 . 1 1 19 19 MET N N 15 125.885 0.000 . 1 . . . . A 226 MET N . 34178 1 68 . 1 1 20 20 LYS H H 1 9.022 0.000 . 1 . . . . A 227 LYS H . 34178 1 69 . 1 1 20 20 LYS HA H 1 5.287 0.000 . 1 . . . . A 227 LYS HA . 34178 1 70 . 1 1 20 20 LYS HB2 H 1 1.679 0.000 . 1 . . . . A 227 LYS HB2 . 34178 1 71 . 1 1 20 20 LYS HB3 H 1 1.679 0.000 . 1 . . . . A 227 LYS HB3 . 34178 1 72 . 1 1 20 20 LYS HG2 H 1 1.095 0.000 . 1 . . . . A 227 LYS HG2 . 34178 1 73 . 1 1 20 20 LYS HG3 H 1 1.095 0.000 . 1 . . . . A 227 LYS HG3 . 34178 1 74 . 1 1 20 20 LYS HD2 H 1 1.481 0.000 . 1 . . . . A 227 LYS HD2 . 34178 1 75 . 1 1 20 20 LYS HD3 H 1 1.481 0.000 . 1 . . . . A 227 LYS HD3 . 34178 1 76 . 1 1 20 20 LYS HE2 H 1 2.730 0.000 . 1 . . . . A 227 LYS HE2 . 34178 1 77 . 1 1 20 20 LYS HE3 H 1 2.730 0.000 . 1 . . . . A 227 LYS HE3 . 34178 1 78 . 1 1 20 20 LYS C C 13 175.031 0.000 . 1 . . . . A 227 LYS C . 34178 1 79 . 1 1 20 20 LYS CA C 13 55.586 0.000 . 1 . . . . A 227 LYS CA . 34178 1 80 . 1 1 20 20 LYS CB C 13 35.869 0.000 . 1 . . . . A 227 LYS CB . 34178 1 81 . 1 1 20 20 LYS CG C 13 25.781 0.000 . 1 . . . . A 227 LYS CG . 34178 1 82 . 1 1 20 20 LYS CD C 13 29.462 0.000 . 1 . . . . A 227 LYS CD . 34178 1 83 . 1 1 20 20 LYS CE C 13 42.240 0.000 . 1 . . . . A 227 LYS CE . 34178 1 84 . 1 1 20 20 LYS N N 15 131.505 0.000 . 1 . . . . A 227 LYS N . 34178 1 85 . 1 1 21 21 THR H H 1 8.292 0.000 . 1 . . . . A 228 THR H . 34178 1 86 . 1 1 21 21 THR HA H 1 5.159 0.000 . 1 . . . . A 228 THR HA . 34178 1 87 . 1 1 21 21 THR HB H 1 3.904 0.000 . 1 . . . . A 228 THR HB . 34178 1 88 . 1 1 21 21 THR HG21 H 1 0.932 0.000 . 1 . . . . A 228 THR HG21 . 34178 1 89 . 1 1 21 21 THR HG22 H 1 0.932 0.000 . 1 . . . . A 228 THR HG22 . 34178 1 90 . 1 1 21 21 THR HG23 H 1 0.932 0.000 . 1 . . . . A 228 THR HG23 . 34178 1 91 . 1 1 21 21 THR C C 13 171.886 0.000 . 1 . . . . A 228 THR C . 34178 1 92 . 1 1 21 21 THR CA C 13 61.739 0.000 . 1 . . . . A 228 THR CA . 34178 1 93 . 1 1 21 21 THR CB C 13 69.972 0.000 . 1 . . . . A 228 THR CB . 34178 1 94 . 1 1 21 21 THR CG2 C 13 22.901 0.000 . 1 . . . . A 228 THR CG2 . 34178 1 95 . 1 1 21 21 THR N N 15 125.980 0.000 . 1 . . . . A 228 THR N . 34178 1 96 . 1 1 22 22 ASP H H 1 8.839 0.000 . 1 . . . . A 229 ASP H . 34178 1 97 . 1 1 22 22 ASP HA H 1 5.664 0.000 . 1 . . . . A 229 ASP HA . 34178 1 98 . 1 1 22 22 ASP HB2 H 1 2.154 0.000 . 2 . . . . A 229 ASP HB2 . 34178 1 99 . 1 1 22 22 ASP HB3 H 1 2.392 0.000 . 2 . . . . A 229 ASP HB3 . 34178 1 100 . 1 1 22 22 ASP C C 13 176.602 0.000 . 1 . . . . A 229 ASP C . 34178 1 101 . 1 1 22 22 ASP CA C 13 53.207 0.000 . 1 . . . . A 229 ASP CA . 34178 1 102 . 1 1 22 22 ASP CB C 13 47.885 0.000 . 1 . . . . A 229 ASP CB . 34178 1 103 . 1 1 22 22 ASP CG C 13 179.267 0.000 . 1 . . . . A 229 ASP CG . 34178 1 104 . 1 1 22 22 ASP N N 15 125.324 0.000 . 1 . . . . A 229 ASP N . 34178 1 105 . 1 1 23 23 ASP H H 1 7.370 0.000 . 1 . . . . A 230 ASP H . 34178 1 106 . 1 1 23 23 ASP HA H 1 4.571 0.000 . 1 . . . . A 230 ASP HA . 34178 1 107 . 1 1 23 23 ASP HB2 H 1 2.278 0.000 . 2 . . . . A 230 ASP HB2 . 34178 1 108 . 1 1 23 23 ASP HB3 H 1 3.154 0.000 . 2 . . . . A 230 ASP HB3 . 34178 1 109 . 1 1 23 23 ASP C C 13 173.218 0.000 . 1 . . . . A 230 ASP C . 34178 1 110 . 1 1 23 23 ASP CA C 13 54.674 0.000 . 1 . . . . A 230 ASP CA . 34178 1 111 . 1 1 23 23 ASP CB C 13 38.686 0.000 . 1 . . . . A 230 ASP CB . 34178 1 112 . 1 1 23 23 ASP CG C 13 180.766 0.000 . 1 . . . . A 230 ASP CG . 34178 1 113 . 1 1 23 23 ASP N N 15 121.941 0.000 . 1 . . . . A 230 ASP N . 34178 1 114 . 1 1 24 24 HIS H H 1 8.527 0.000 . 1 . . . . A 231 HIS H . 34178 1 115 . 1 1 24 24 HIS HA H 1 4.135 0.000 . 1 . . . . A 231 HIS HA . 34178 1 116 . 1 1 24 24 HIS HB2 H 1 1.360 0.000 . 1 . . . . A 231 HIS HB2 . 34178 1 117 . 1 1 24 24 HIS HB3 H 1 1.360 0.000 . 1 . . . . A 231 HIS HB3 . 34178 1 118 . 1 1 24 24 HIS C C 13 175.100 0.000 . 1 . . . . A 231 HIS C . 34178 1 119 . 1 1 24 24 HIS CA C 13 57.692 0.000 . 1 . . . . A 231 HIS CA . 34178 1 120 . 1 1 24 24 HIS CB C 13 25.304 0.000 . 1 . . . . A 231 HIS CB . 34178 1 121 . 1 1 24 24 HIS N N 15 118.250 0.000 . 1 . . . . A 231 HIS N . 34178 1 122 . 1 1 25 25 SER H H 1 7.677 0.000 . 1 . . . . A 232 SER H . 34178 1 123 . 1 1 25 25 SER HA H 1 5.031 0.000 . 1 . . . . A 232 SER HA . 34178 1 124 . 1 1 25 25 SER HB2 H 1 3.194 0.000 . 2 . . . . A 232 SER HB2 . 34178 1 125 . 1 1 25 25 SER HB3 H 1 3.330 0.000 . 2 . . . . A 232 SER HB3 . 34178 1 126 . 1 1 25 25 SER C C 13 172.546 0.000 . 1 . . . . A 232 SER C . 34178 1 127 . 1 1 25 25 SER CA C 13 59.090 0.000 . 1 . . . . A 232 SER CA . 34178 1 128 . 1 1 25 25 SER CB C 13 67.066 0.000 . 1 . . . . A 232 SER CB . 34178 1 129 . 1 1 25 25 SER N N 15 114.767 0.000 . 1 . . . . A 232 SER N . 34178 1 130 . 1 1 26 26 ILE H H 1 8.238 0.000 . 1 . . . . A 233 ILE H . 34178 1 131 . 1 1 26 26 ILE HA H 1 5.246 0.000 . 1 . . . . A 233 ILE HA . 34178 1 132 . 1 1 26 26 ILE HB H 1 1.060 0.000 . 1 . . . . A 233 ILE HB . 34178 1 133 . 1 1 26 26 ILE HG12 H 1 0.450 0.000 . 2 . . . . A 233 ILE HG12 . 34178 1 134 . 1 1 26 26 ILE HG13 H 1 1.380 0.000 . 2 . . . . A 233 ILE HG13 . 34178 1 135 . 1 1 26 26 ILE HG21 H 1 -0.571 0.000 . 1 . . . . A 233 ILE HG21 . 34178 1 136 . 1 1 26 26 ILE HG22 H 1 -0.571 0.000 . 1 . . . . A 233 ILE HG22 . 34178 1 137 . 1 1 26 26 ILE HG23 H 1 -0.571 0.000 . 1 . . . . A 233 ILE HG23 . 34178 1 138 . 1 1 26 26 ILE HD11 H 1 0.622 0.000 . 1 . . . . A 233 ILE HD11 . 34178 1 139 . 1 1 26 26 ILE HD12 H 1 0.622 0.000 . 1 . . . . A 233 ILE HD12 . 34178 1 140 . 1 1 26 26 ILE HD13 H 1 0.622 0.000 . 1 . . . . A 233 ILE HD13 . 34178 1 141 . 1 1 26 26 ILE C C 13 174.343 0.000 . 1 . . . . A 233 ILE C . 34178 1 142 . 1 1 26 26 ILE CA C 13 60.223 0.000 . 1 . . . . A 233 ILE CA . 34178 1 143 . 1 1 26 26 ILE CB C 13 41.750 0.000 . 1 . . . . A 233 ILE CB . 34178 1 144 . 1 1 26 26 ILE CG1 C 13 27.062 0.000 . 1 . . . . A 233 ILE CG1 . 34178 1 145 . 1 1 26 26 ILE CG2 C 13 16.081 0.000 . 1 . . . . A 233 ILE CG2 . 34178 1 146 . 1 1 26 26 ILE CD1 C 13 14.217 0.000 . 1 . . . . A 233 ILE CD1 . 34178 1 147 . 1 1 26 26 ILE N N 15 121.526 0.000 . 1 . . . . A 233 ILE N . 34178 1 148 . 1 1 27 27 ALA H H 1 7.887 0.000 . 1 . . . . A 234 ALA H . 34178 1 149 . 1 1 27 27 ALA HA H 1 5.908 0.000 . 1 . . . . A 234 ALA HA . 34178 1 150 . 1 1 27 27 ALA HB1 H 1 1.291 0.000 . 1 . . . . A 234 ALA HB1 . 34178 1 151 . 1 1 27 27 ALA HB2 H 1 1.291 0.000 . 1 . . . . A 234 ALA HB2 . 34178 1 152 . 1 1 27 27 ALA HB3 H 1 1.291 0.000 . 1 . . . . A 234 ALA HB3 . 34178 1 153 . 1 1 27 27 ALA C C 13 175.175 0.000 . 1 . . . . A 234 ALA C . 34178 1 154 . 1 1 27 27 ALA CA C 13 51.255 0.000 . 1 . . . . A 234 ALA CA . 34178 1 155 . 1 1 27 27 ALA CB C 13 24.935 0.000 . 1 . . . . A 234 ALA CB . 34178 1 156 . 1 1 27 27 ALA N N 15 126.301 0.000 . 1 . . . . A 234 ALA N . 34178 1 157 . 1 1 28 28 MET H H 1 7.951 0.000 . 1 . . . . A 235 MET H . 34178 1 158 . 1 1 28 28 MET HA H 1 5.752 0.000 . 1 . . . . A 235 MET HA . 34178 1 159 . 1 1 28 28 MET HB2 H 1 1.572 0.000 . 1 . . . . A 235 MET HB2 . 34178 1 160 . 1 1 28 28 MET HB3 H 1 1.572 0.000 . 1 . . . . A 235 MET HB3 . 34178 1 161 . 1 1 28 28 MET HG2 H 1 1.310 0.000 . 2 . . . . A 235 MET HG2 . 34178 1 162 . 1 1 28 28 MET HG3 H 1 1.752 0.000 . 2 . . . . A 235 MET HG3 . 34178 1 163 . 1 1 28 28 MET HE1 H 1 1.872 0.000 . 1 . . . . A 235 MET HE1 . 34178 1 164 . 1 1 28 28 MET HE2 H 1 1.872 0.000 . 1 . . . . A 235 MET HE2 . 34178 1 165 . 1 1 28 28 MET HE3 H 1 1.872 0.000 . 1 . . . . A 235 MET HE3 . 34178 1 166 . 1 1 28 28 MET C C 13 172.952 0.000 . 1 . . . . A 235 MET C . 34178 1 167 . 1 1 28 28 MET CA C 13 54.159 0.000 . 1 . . . . A 235 MET CA . 34178 1 168 . 1 1 28 28 MET CB C 13 36.060 0.000 . 1 . . . . A 235 MET CB . 34178 1 169 . 1 1 28 28 MET CG C 13 35.149 0.000 . 1 . . . . A 235 MET CG . 34178 1 170 . 1 1 28 28 MET CE C 13 20.899 0.000 . 1 . . . . A 235 MET CE . 34178 1 171 . 1 1 28 28 MET N N 15 117.618 0.000 . 1 . . . . A 235 MET N . 34178 1 172 . 1 1 29 29 GLN H H 1 7.749 0.000 . 1 . . . . A 236 GLN H . 34178 1 173 . 1 1 29 29 GLN HA H 1 4.600 0.000 . 1 . . . . A 236 GLN HA . 34178 1 174 . 1 1 29 29 GLN HB2 H 1 1.565 0.000 . 2 . . . . A 236 GLN HB2 . 34178 1 175 . 1 1 29 29 GLN HB3 H 1 1.708 0.000 . 2 . . . . A 236 GLN HB3 . 34178 1 176 . 1 1 29 29 GLN HG2 H 1 -0.212 0.000 . 2 . . . . A 236 GLN HG2 . 34178 1 177 . 1 1 29 29 GLN HG3 H 1 2.516 0.000 . 2 . . . . A 236 GLN HG3 . 34178 1 178 . 1 1 29 29 GLN C C 13 175.744 0.000 . 1 . . . . A 236 GLN C . 34178 1 179 . 1 1 29 29 GLN CA C 13 53.306 0.000 . 1 . . . . A 236 GLN CA . 34178 1 180 . 1 1 29 29 GLN CB C 13 32.247 0.000 . 1 . . . . A 236 GLN CB . 34178 1 181 . 1 1 29 29 GLN CG C 13 34.577 0.000 . 1 . . . . A 236 GLN CG . 34178 1 182 . 1 1 29 29 GLN CD C 13 179.164 0.000 . 1 . . . . A 236 GLN CD . 34178 1 183 . 1 1 29 29 GLN N N 15 122.804 0.000 . 1 . . . . A 236 GLN N . 34178 1 184 . 1 1 30 30 GLY H H 1 8.487 0.000 . 1 . . . . A 237 GLY H . 34178 1 185 . 1 1 30 30 GLY HA2 H 1 3.759 0.000 . 2 . . . . A 237 GLY HA2 . 34178 1 186 . 1 1 30 30 GLY HA3 H 1 5.806 0.000 . 2 . . . . A 237 GLY HA3 . 34178 1 187 . 1 1 30 30 GLY C C 13 172.866 0.000 . 1 . . . . A 237 GLY C . 34178 1 188 . 1 1 30 30 GLY CA C 13 45.284 0.000 . 1 . . . . A 237 GLY CA . 34178 1 189 . 1 1 30 30 GLY N N 15 108.072 0.000 . 1 . . . . A 237 GLY N . 34178 1 190 . 1 1 31 31 ILE H H 1 8.322 0.000 . 1 . . . . A 238 ILE H . 34178 1 191 . 1 1 31 31 ILE HA H 1 5.125 0.000 . 1 . . . . A 238 ILE HA . 34178 1 192 . 1 1 31 31 ILE HB H 1 1.415 0.000 . 1 . . . . A 238 ILE HB . 34178 1 193 . 1 1 31 31 ILE HG12 H 1 0.408 0.000 . 2 . . . . A 238 ILE HG12 . 34178 1 194 . 1 1 31 31 ILE HG13 H 1 0.766 0.000 . 2 . . . . A 238 ILE HG13 . 34178 1 195 . 1 1 31 31 ILE HG21 H 1 0.564 0.000 . 1 . . . . A 238 ILE HG21 . 34178 1 196 . 1 1 31 31 ILE HG22 H 1 0.564 0.000 . 1 . . . . A 238 ILE HG22 . 34178 1 197 . 1 1 31 31 ILE HG23 H 1 0.564 0.000 . 1 . . . . A 238 ILE HG23 . 34178 1 198 . 1 1 31 31 ILE HD11 H 1 0.641 0.000 . 1 . . . . A 238 ILE HD11 . 34178 1 199 . 1 1 31 31 ILE HD12 H 1 0.641 0.000 . 1 . . . . A 238 ILE HD12 . 34178 1 200 . 1 1 31 31 ILE HD13 H 1 0.641 0.000 . 1 . . . . A 238 ILE HD13 . 34178 1 201 . 1 1 31 31 ILE C C 13 173.983 0.000 . 1 . . . . A 238 ILE C . 34178 1 202 . 1 1 31 31 ILE CA C 13 60.684 0.000 . 1 . . . . A 238 ILE CA . 34178 1 203 . 1 1 31 31 ILE CB C 13 44.002 0.000 . 1 . . . . A 238 ILE CB . 34178 1 204 . 1 1 31 31 ILE CG1 C 13 28.416 0.000 . 1 . . . . A 238 ILE CG1 . 34178 1 205 . 1 1 31 31 ILE CG2 C 13 17.062 0.000 . 1 . . . . A 238 ILE CG2 . 34178 1 206 . 1 1 31 31 ILE CD1 C 13 15.127 0.000 . 1 . . . . A 238 ILE CD1 . 34178 1 207 . 1 1 31 31 ILE N N 15 126.911 0.000 . 1 . . . . A 238 ILE N . 34178 1 208 . 1 1 32 32 VAL H H 1 8.686 0.000 . 1 . . . . A 239 VAL H . 34178 1 209 . 1 1 32 32 VAL HA H 1 4.550 0.000 . 1 . . . . A 239 VAL HA . 34178 1 210 . 1 1 32 32 VAL HB H 1 1.586 0.000 . 1 . . . . A 239 VAL HB . 34178 1 211 . 1 1 32 32 VAL HG11 H 1 0.648 0.000 . 2 . . . . A 239 VAL HG11 . 34178 1 212 . 1 1 32 32 VAL HG12 H 1 0.648 0.000 . 2 . . . . A 239 VAL HG12 . 34178 1 213 . 1 1 32 32 VAL HG13 H 1 0.648 0.000 . 2 . . . . A 239 VAL HG13 . 34178 1 214 . 1 1 32 32 VAL HG21 H 1 0.715 0.000 . 2 . . . . A 239 VAL HG21 . 34178 1 215 . 1 1 32 32 VAL HG22 H 1 0.715 0.000 . 2 . . . . A 239 VAL HG22 . 34178 1 216 . 1 1 32 32 VAL HG23 H 1 0.715 0.000 . 2 . . . . A 239 VAL HG23 . 34178 1 217 . 1 1 32 32 VAL C C 13 175.968 0.000 . 1 . . . . A 239 VAL C . 34178 1 218 . 1 1 32 32 VAL CA C 13 60.360 0.000 . 1 . . . . A 239 VAL CA . 34178 1 219 . 1 1 32 32 VAL CB C 13 32.777 0.000 . 1 . . . . A 239 VAL CB . 34178 1 220 . 1 1 32 32 VAL CG1 C 13 21.026 0.000 . 2 . . . . A 239 VAL CG1 . 34178 1 221 . 1 1 32 32 VAL CG2 C 13 23.374 0.000 . 2 . . . . A 239 VAL CG2 . 34178 1 222 . 1 1 32 32 VAL N N 15 129.385 0.000 . 1 . . . . A 239 VAL N . 34178 1 223 . 1 1 33 33 GLY H H 1 8.809 0.000 . 1 . . . . A 240 GLY H . 34178 1 224 . 1 1 33 33 GLY HA2 H 1 3.473 0.000 . 2 . . . . A 240 GLY HA2 . 34178 1 225 . 1 1 33 33 GLY HA3 H 1 4.160 0.000 . 2 . . . . A 240 GLY HA3 . 34178 1 226 . 1 1 33 33 GLY C C 13 173.219 0.000 . 1 . . . . A 240 GLY C . 34178 1 227 . 1 1 33 33 GLY CA C 13 44.527 0.000 . 1 . . . . A 240 GLY CA . 34178 1 228 . 1 1 33 33 GLY N N 15 114.593 0.000 . 1 . . . . A 240 GLY N . 34178 1 229 . 1 1 34 34 VAL CA C 13 62.458 0.000 . 1 . . . . A 241 VAL CA . 34178 1 230 . 1 1 34 34 VAL CB C 13 32.521 0.000 . 1 . . . . A 241 VAL CB . 34178 1 231 . 1 1 35 35 ALA HA H 1 4.246 0.000 . 1 . . . . A 242 ALA HA . 34178 1 232 . 1 1 35 35 ALA HB1 H 1 1.144 0.000 . 1 . . . . A 242 ALA HB1 . 34178 1 233 . 1 1 35 35 ALA HB2 H 1 1.144 0.000 . 1 . . . . A 242 ALA HB2 . 34178 1 234 . 1 1 35 35 ALA HB3 H 1 1.144 0.000 . 1 . . . . A 242 ALA HB3 . 34178 1 235 . 1 1 35 35 ALA C C 13 177.029 0.000 . 1 . . . . A 242 ALA C . 34178 1 236 . 1 1 35 35 ALA CA C 13 50.938 0.000 . 1 . . . . A 242 ALA CA . 34178 1 237 . 1 1 35 35 ALA CB C 13 20.544 0.000 . 1 . . . . A 242 ALA CB . 34178 1 238 . 1 1 35 35 ALA N N 15 127.532 0.000 . 1 . . . . A 242 ALA N . 34178 1 239 . 1 1 37 37 PRO HA H 1 4.652 0.000 . 1 . . . . A 244 PRO HA . 34178 1 240 . 1 1 37 37 PRO C C 13 178.657 0.000 . 1 . . . . A 244 PRO C . 34178 1 241 . 1 1 37 37 PRO CA C 13 64.152 0.000 . 1 . . . . A 244 PRO CA . 34178 1 242 . 1 1 38 38 GLY H H 1 6.057 0.000 . 1 . . . . A 245 GLY H . 34178 1 243 . 1 1 38 38 GLY CA C 13 46.750 0.000 . 1 . . . . A 245 GLY CA . 34178 1 244 . 1 1 38 38 GLY N N 15 110.224 0.000 . 1 . . . . A 245 GLY N . 34178 1 245 . 1 1 41 41 GLN HA H 1 5.191 0.000 . 1 . . . . A 248 GLN HA . 34178 1 246 . 1 1 41 41 GLN HB2 H 1 1.607 0.000 . 1 . . . . A 248 GLN HB2 . 34178 1 247 . 1 1 41 41 GLN HB3 H 1 1.607 0.000 . 1 . . . . A 248 GLN HB3 . 34178 1 248 . 1 1 41 41 GLN HG2 H 1 1.902 0.000 . 1 . . . . A 248 GLN HG2 . 34178 1 249 . 1 1 41 41 GLN HG3 H 1 1.902 0.000 . 1 . . . . A 248 GLN HG3 . 34178 1 250 . 1 1 41 41 GLN C C 13 175.336 0.000 . 1 . . . . A 248 GLN C . 34178 1 251 . 1 1 41 41 GLN CA C 13 54.266 0.000 . 1 . . . . A 248 GLN CA . 34178 1 252 . 1 1 41 41 GLN CB C 13 36.767 0.000 . 1 . . . . A 248 GLN CB . 34178 1 253 . 1 1 41 41 GLN CG C 13 33.897 0.000 . 1 . . . . A 248 GLN CG . 34178 1 254 . 1 1 42 42 SER H H 1 7.950 0.000 . 1 . . . . A 249 SER H . 34178 1 255 . 1 1 42 42 SER HA H 1 4.846 0.000 . 1 . . . . A 249 SER HA . 34178 1 256 . 1 1 42 42 SER HB2 H 1 3.587 0.000 . 1 . . . . A 249 SER HB2 . 34178 1 257 . 1 1 42 42 SER HB3 H 1 3.587 0.000 . 1 . . . . A 249 SER HB3 . 34178 1 258 . 1 1 42 42 SER C C 13 171.997 0.000 . 1 . . . . A 249 SER C . 34178 1 259 . 1 1 42 42 SER CA C 13 56.768 0.000 . 1 . . . . A 249 SER CA . 34178 1 260 . 1 1 42 42 SER CB C 13 64.711 0.000 . 1 . . . . A 249 SER CB . 34178 1 261 . 1 1 42 42 SER N N 15 119.534 0.000 . 1 . . . . A 249 SER N . 34178 1 262 . 1 1 43 43 PHE H H 1 8.855 0.000 . 1 . . . . A 250 PHE H . 34178 1 263 . 1 1 43 43 PHE HA H 1 4.799 0.000 . 1 . . . . A 250 PHE HA . 34178 1 264 . 1 1 43 43 PHE HB2 H 1 2.740 0.000 . 2 . . . . A 250 PHE HB2 . 34178 1 265 . 1 1 43 43 PHE HB3 H 1 3.405 0.000 . 2 . . . . A 250 PHE HB3 . 34178 1 266 . 1 1 43 43 PHE C C 13 176.794 0.000 . 1 . . . . A 250 PHE C . 34178 1 267 . 1 1 43 43 PHE CA C 13 57.050 0.000 . 1 . . . . A 250 PHE CA . 34178 1 268 . 1 1 43 43 PHE CB C 13 42.312 0.000 . 1 . . . . A 250 PHE CB . 34178 1 269 . 1 1 43 43 PHE N N 15 124.604 0.000 . 1 . . . . A 250 PHE N . 34178 1 270 . 1 1 44 44 GLY HA2 H 1 3.324 0.000 . 1 . . . . A 251 GLY HA2 . 34178 1 271 . 1 1 44 44 GLY HA3 H 1 3.324 0.000 . 1 . . . . A 251 GLY HA3 . 34178 1 272 . 1 1 44 44 GLY C C 13 173.186 0.000 . 1 . . . . A 251 GLY C . 34178 1 273 . 1 1 44 44 GLY CA C 13 44.222 0.000 . 1 . . . . A 251 GLY CA . 34178 1 274 . 1 1 45 45 SER H H 1 8.278 0.000 . 1 . . . . A 252 SER H . 34178 1 275 . 1 1 45 45 SER HA H 1 4.216 0.000 . 1 . . . . A 252 SER HA . 34178 1 276 . 1 1 45 45 SER HB2 H 1 3.965 0.000 . 2 . . . . A 252 SER HB2 . 34178 1 277 . 1 1 45 45 SER HB3 H 1 4.070 0.000 . 2 . . . . A 252 SER HB3 . 34178 1 278 . 1 1 45 45 SER C C 13 171.995 0.000 . 1 . . . . A 252 SER C . 34178 1 279 . 1 1 45 45 SER CA C 13 58.763 0.000 . 1 . . . . A 252 SER CA . 34178 1 280 . 1 1 45 45 SER CB C 13 64.568 0.000 . 1 . . . . A 252 SER CB . 34178 1 281 . 1 1 45 45 SER N N 15 115.021 0.000 . 1 . . . . A 252 SER N . 34178 1 282 . 1 1 46 46 LEU H H 1 8.433 0.000 . 1 . . . . A 253 LEU H . 34178 1 283 . 1 1 46 46 LEU HA H 1 4.970 0.000 . 1 . . . . A 253 LEU HA . 34178 1 284 . 1 1 46 46 LEU HB2 H 1 1.814 0.000 . 1 . . . . A 253 LEU HB2 . 34178 1 285 . 1 1 46 46 LEU HB3 H 1 1.814 0.000 . 1 . . . . A 253 LEU HB3 . 34178 1 286 . 1 1 46 46 LEU HG H 1 1.219 0.000 . 1 . . . . A 253 LEU HG . 34178 1 287 . 1 1 46 46 LEU HD11 H 1 0.443 0.000 . 2 . . . . A 253 LEU HD11 . 34178 1 288 . 1 1 46 46 LEU HD12 H 1 0.443 0.000 . 2 . . . . A 253 LEU HD12 . 34178 1 289 . 1 1 46 46 LEU HD13 H 1 0.443 0.000 . 2 . . . . A 253 LEU HD13 . 34178 1 290 . 1 1 46 46 LEU HD21 H 1 0.757 0.000 . 2 . . . . A 253 LEU HD21 . 34178 1 291 . 1 1 46 46 LEU HD22 H 1 0.757 0.000 . 2 . . . . A 253 LEU HD22 . 34178 1 292 . 1 1 46 46 LEU HD23 H 1 0.757 0.000 . 2 . . . . A 253 LEU HD23 . 34178 1 293 . 1 1 46 46 LEU C C 13 176.105 0.000 . 1 . . . . A 253 LEU C . 34178 1 294 . 1 1 46 46 LEU CA C 13 54.071 0.000 . 1 . . . . A 253 LEU CA . 34178 1 295 . 1 1 46 46 LEU CB C 13 45.231 0.000 . 1 . . . . A 253 LEU CB . 34178 1 296 . 1 1 46 46 LEU CG C 13 26.189 0.000 . 1 . . . . A 253 LEU CG . 34178 1 297 . 1 1 46 46 LEU CD1 C 13 26.275 0.000 . 2 . . . . A 253 LEU CD1 . 34178 1 298 . 1 1 46 46 LEU CD2 C 13 26.381 0.000 . 2 . . . . A 253 LEU CD2 . 34178 1 299 . 1 1 46 46 LEU N N 15 123.737 0.000 . 1 . . . . A 253 LEU N . 34178 1 300 . 1 1 47 47 THR H H 1 8.701 0.000 . 1 . . . . A 254 THR H . 34178 1 301 . 1 1 47 47 THR HA H 1 5.391 0.000 . 1 . . . . A 254 THR HA . 34178 1 302 . 1 1 47 47 THR HB H 1 3.884 0.000 . 1 . . . . A 254 THR HB . 34178 1 303 . 1 1 47 47 THR HG21 H 1 1.064 0.000 . 1 . . . . A 254 THR HG21 . 34178 1 304 . 1 1 47 47 THR HG22 H 1 1.064 0.000 . 1 . . . . A 254 THR HG22 . 34178 1 305 . 1 1 47 47 THR HG23 H 1 1.064 0.000 . 1 . . . . A 254 THR HG23 . 34178 1 306 . 1 1 47 47 THR C C 13 175.131 0.000 . 1 . . . . A 254 THR C . 34178 1 307 . 1 1 47 47 THR CA C 13 62.145 0.000 . 1 . . . . A 254 THR CA . 34178 1 308 . 1 1 47 47 THR CB C 13 70.007 0.000 . 1 . . . . A 254 THR CB . 34178 1 309 . 1 1 47 47 THR CG2 C 13 21.659 0.000 . 1 . . . . A 254 THR CG2 . 34178 1 310 . 1 1 47 47 THR N N 15 126.408 0.000 . 1 . . . . A 254 THR N . 34178 1 311 . 1 1 48 48 THR H H 1 9.110 0.000 . 1 . . . . A 255 THR H . 34178 1 312 . 1 1 48 48 THR HA H 1 5.067 0.000 . 1 . . . . A 255 THR HA . 34178 1 313 . 1 1 48 48 THR HB H 1 3.908 0.000 . 1 . . . . A 255 THR HB . 34178 1 314 . 1 1 48 48 THR HG21 H 1 0.861 0.000 . 1 . . . . A 255 THR HG21 . 34178 1 315 . 1 1 48 48 THR HG22 H 1 0.861 0.000 . 1 . . . . A 255 THR HG22 . 34178 1 316 . 1 1 48 48 THR HG23 H 1 0.861 0.000 . 1 . . . . A 255 THR HG23 . 34178 1 317 . 1 1 48 48 THR C C 13 173.004 0.000 . 1 . . . . A 255 THR C . 34178 1 318 . 1 1 48 48 THR CA C 13 62.236 0.000 . 1 . . . . A 255 THR CA . 34178 1 319 . 1 1 48 48 THR CB C 13 69.565 0.000 . 1 . . . . A 255 THR CB . 34178 1 320 . 1 1 48 48 THR CG2 C 13 22.875 0.000 . 1 . . . . A 255 THR CG2 . 34178 1 321 . 1 1 48 48 THR N N 15 132.600 0.000 . 1 . . . . A 255 THR N . 34178 1 322 . 1 1 49 49 THR H H 1 9.325 0.000 . 1 . . . . A 256 THR H . 34178 1 323 . 1 1 49 49 THR HA H 1 5.282 0.000 . 1 . . . . A 256 THR HA . 34178 1 324 . 1 1 49 49 THR HB H 1 4.464 0.000 . 1 . . . . A 256 THR HB . 34178 1 325 . 1 1 49 49 THR HG21 H 1 0.914 0.000 . 1 . . . . A 256 THR HG21 . 34178 1 326 . 1 1 49 49 THR HG22 H 1 0.914 0.000 . 1 . . . . A 256 THR HG22 . 34178 1 327 . 1 1 49 49 THR HG23 H 1 0.914 0.000 . 1 . . . . A 256 THR HG23 . 34178 1 328 . 1 1 49 49 THR C C 13 175.841 0.000 . 1 . . . . A 256 THR C . 34178 1 329 . 1 1 49 49 THR CA C 13 60.223 0.000 . 1 . . . . A 256 THR CA . 34178 1 330 . 1 1 49 49 THR CB C 13 71.940 0.000 . 1 . . . . A 256 THR CB . 34178 1 331 . 1 1 49 49 THR CG2 C 13 22.827 0.000 . 1 . . . . A 256 THR CG2 . 34178 1 332 . 1 1 49 49 THR N N 15 117.858 0.000 . 1 . . . . A 256 THR N . 34178 1 333 . 1 1 50 50 LYS H H 1 7.677 0.000 . 1 . . . . A 257 LYS H . 34178 1 334 . 1 1 50 50 LYS HA H 1 4.064 0.000 . 1 . . . . A 257 LYS HA . 34178 1 335 . 1 1 50 50 LYS HB2 H 1 1.473 0.000 . 1 . . . . A 257 LYS HB2 . 34178 1 336 . 1 1 50 50 LYS HB3 H 1 1.473 0.000 . 1 . . . . A 257 LYS HB3 . 34178 1 337 . 1 1 50 50 LYS HG2 H 1 1.291 0.000 . 1 . . . . A 257 LYS HG2 . 34178 1 338 . 1 1 50 50 LYS HG3 H 1 1.291 0.000 . 1 . . . . A 257 LYS HG3 . 34178 1 339 . 1 1 50 50 LYS HD2 H 1 1.597 0.000 . 1 . . . . A 257 LYS HD2 . 34178 1 340 . 1 1 50 50 LYS HD3 H 1 1.597 0.000 . 1 . . . . A 257 LYS HD3 . 34178 1 341 . 1 1 50 50 LYS HE2 H 1 2.918 0.000 . 1 . . . . A 257 LYS HE2 . 34178 1 342 . 1 1 50 50 LYS HE3 H 1 2.918 0.000 . 1 . . . . A 257 LYS HE3 . 34178 1 343 . 1 1 50 50 LYS C C 13 173.567 0.000 . 1 . . . . A 257 LYS C . 34178 1 344 . 1 1 50 50 LYS CA C 13 58.016 0.000 . 1 . . . . A 257 LYS CA . 34178 1 345 . 1 1 50 50 LYS CB C 13 31.772 0.000 . 1 . . . . A 257 LYS CB . 34178 1 346 . 1 1 50 50 LYS CG C 13 25.690 0.000 . 1 . . . . A 257 LYS CG . 34178 1 347 . 1 1 50 50 LYS CD C 13 29.872 0.000 . 1 . . . . A 257 LYS CD . 34178 1 348 . 1 1 50 50 LYS CE C 13 42.266 0.000 . 1 . . . . A 257 LYS CE . 34178 1 349 . 1 1 50 50 LYS N N 15 121.094 0.000 . 1 . . . . A 257 LYS N . 34178 1 350 . 1 1 51 51 SER H H 1 8.867 0.000 . 1 . . . . A 258 SER H . 34178 1 351 . 1 1 51 51 SER HA H 1 4.015 0.000 . 1 . . . . A 258 SER HA . 34178 1 352 . 1 1 51 51 SER C C 13 174.812 0.000 . 1 . . . . A 258 SER C . 34178 1 353 . 1 1 51 51 SER CA C 13 58.559 0.000 . 1 . . . . A 258 SER CA . 34178 1 354 . 1 1 51 51 SER CB C 13 60.452 0.000 . 1 . . . . A 258 SER CB . 34178 1 355 . 1 1 51 51 SER N N 15 117.312 0.000 . 1 . . . . A 258 SER N . 34178 1 356 . 1 1 52 52 SER H H 1 7.775 0.000 . 1 . . . . A 259 SER H . 34178 1 357 . 1 1 52 52 SER HA H 1 5.032 0.000 . 1 . . . . A 259 SER HA . 34178 1 358 . 1 1 52 52 SER HB2 H 1 3.400 0.000 . 1 . . . . A 259 SER HB2 . 34178 1 359 . 1 1 52 52 SER HB3 H 1 3.400 0.000 . 1 . . . . A 259 SER HB3 . 34178 1 360 . 1 1 52 52 SER C C 13 172.930 0.000 . 1 . . . . A 259 SER C . 34178 1 361 . 1 1 52 52 SER CA C 13 58.902 0.000 . 1 . . . . A 259 SER CA . 34178 1 362 . 1 1 52 52 SER CB C 13 66.994 0.000 . 1 . . . . A 259 SER CB . 34178 1 363 . 1 1 52 52 SER N N 15 114.513 0.000 . 1 . . . . A 259 SER N . 34178 1 364 . 1 1 53 53 ARG H H 1 8.413 0.000 . 1 . . . . A 260 ARG H . 34178 1 365 . 1 1 53 53 ARG HA H 1 5.732 0.000 . 1 . . . . A 260 ARG HA . 34178 1 366 . 1 1 53 53 ARG HB2 H 1 1.636 0.000 . 2 . . . . A 260 ARG HB2 . 34178 1 367 . 1 1 53 53 ARG HB3 H 1 1.932 0.000 . 2 . . . . A 260 ARG HB3 . 34178 1 368 . 1 1 53 53 ARG HG2 H 1 1.215 0.000 . 1 . . . . A 260 ARG HG2 . 34178 1 369 . 1 1 53 53 ARG HG3 H 1 1.215 0.000 . 1 . . . . A 260 ARG HG3 . 34178 1 370 . 1 1 53 53 ARG HD2 H 1 3.576 0.000 . 1 . . . . A 260 ARG HD2 . 34178 1 371 . 1 1 53 53 ARG HD3 H 1 3.576 0.000 . 1 . . . . A 260 ARG HD3 . 34178 1 372 . 1 1 53 53 ARG C C 13 174.769 0.000 . 1 . . . . A 260 ARG C . 34178 1 373 . 1 1 53 53 ARG CA C 13 54.183 0.000 . 1 . . . . A 260 ARG CA . 34178 1 374 . 1 1 53 53 ARG CB C 13 36.131 0.000 . 1 . . . . A 260 ARG CB . 34178 1 375 . 1 1 53 53 ARG CG C 13 26.576 0.000 . 1 . . . . A 260 ARG CG . 34178 1 376 . 1 1 53 53 ARG CD C 13 45.244 0.000 . 1 . . . . A 260 ARG CD . 34178 1 377 . 1 1 53 53 ARG N N 15 122.706 0.000 . 1 . . . . A 260 ARG N . 34178 1 378 . 1 1 54 54 ALA H H 1 8.407 0.000 . 1 . . . . A 261 ALA H . 34178 1 379 . 1 1 54 54 ALA HA H 1 5.777 0.000 . 1 . . . . A 261 ALA HA . 34178 1 380 . 1 1 54 54 ALA HB1 H 1 1.402 0.000 . 1 . . . . A 261 ALA HB1 . 34178 1 381 . 1 1 54 54 ALA HB2 H 1 1.402 0.000 . 1 . . . . A 261 ALA HB2 . 34178 1 382 . 1 1 54 54 ALA HB3 H 1 1.402 0.000 . 1 . . . . A 261 ALA HB3 . 34178 1 383 . 1 1 54 54 ALA C C 13 175.863 0.000 . 1 . . . . A 261 ALA C . 34178 1 384 . 1 1 54 54 ALA CA C 13 51.344 0.000 . 1 . . . . A 261 ALA CA . 34178 1 385 . 1 1 54 54 ALA CB C 13 25.584 0.000 . 1 . . . . A 261 ALA CB . 34178 1 386 . 1 1 54 54 ALA N N 15 121.683 0.000 . 1 . . . . A 261 ALA N . 34178 1 387 . 1 1 55 55 PHE H H 1 7.699 0.000 . 1 . . . . A 262 PHE H . 34178 1 388 . 1 1 55 55 PHE HA H 1 5.691 0.000 . 1 . . . . A 262 PHE HA . 34178 1 389 . 1 1 55 55 PHE HB2 H 1 3.596 0.000 . 1 . . . . A 262 PHE HB2 . 34178 1 390 . 1 1 55 55 PHE HB3 H 1 3.596 0.000 . 1 . . . . A 262 PHE HB3 . 34178 1 391 . 1 1 55 55 PHE C C 13 173.951 0.000 . 1 . . . . A 262 PHE C . 34178 1 392 . 1 1 55 55 PHE CA C 13 56.338 0.000 . 1 . . . . A 262 PHE CA . 34178 1 393 . 1 1 55 55 PHE CB C 13 46.350 0.000 . 1 . . . . A 262 PHE CB . 34178 1 394 . 1 1 55 55 PHE N N 15 118.510 0.000 . 1 . . . . A 262 PHE N . 34178 1 395 . 1 1 56 56 GLN H H 1 7.431 0.000 . 1 . . . . A 263 GLN H . 34178 1 396 . 1 1 56 56 GLN HA H 1 5.122 0.000 . 1 . . . . A 263 GLN HA . 34178 1 397 . 1 1 56 56 GLN HB2 H 1 1.666 0.000 . 2 . . . . A 263 GLN HB2 . 34178 1 398 . 1 1 56 56 GLN HB3 H 1 1.852 0.000 . 2 . . . . A 263 GLN HB3 . 34178 1 399 . 1 1 56 56 GLN C C 13 173.971 0.000 . 1 . . . . A 263 GLN C . 34178 1 400 . 1 1 56 56 GLN CA C 13 53.656 0.000 . 1 . . . . A 263 GLN CA . 34178 1 401 . 1 1 56 56 GLN CB C 13 33.680 0.000 . 1 . . . . A 263 GLN CB . 34178 1 402 . 1 1 56 56 GLN CG C 13 34.778 0.000 . 1 . . . . A 263 GLN CG . 34178 1 403 . 1 1 56 56 GLN CD C 13 177.577 0.000 . 1 . . . . A 263 GLN CD . 34178 1 404 . 1 1 56 56 GLN N N 15 125.769 0.000 . 1 . . . . A 263 GLN N . 34178 1 405 . 1 1 57 57 GLY H H 1 8.246 0.000 . 1 . . . . A 264 GLY H . 34178 1 406 . 1 1 57 57 GLY HA2 H 1 3.432 0.000 . 2 . . . . A 264 GLY HA2 . 34178 1 407 . 1 1 57 57 GLY HA3 H 1 5.901 0.000 . 2 . . . . A 264 GLY HA3 . 34178 1 408 . 1 1 57 57 GLY C C 13 174.001 0.000 . 1 . . . . A 264 GLY C . 34178 1 409 . 1 1 57 57 GLY CA C 13 45.248 0.000 . 1 . . . . A 264 GLY CA . 34178 1 410 . 1 1 57 57 GLY N N 15 107.179 0.000 . 1 . . . . A 264 GLY N . 34178 1 411 . 1 1 58 58 GLN H H 1 8.656 0.000 . 1 . . . . A 265 GLN H . 34178 1 412 . 1 1 58 58 GLN HA H 1 5.660 0.000 . 1 . . . . A 265 GLN HA . 34178 1 413 . 1 1 58 58 GLN HB2 H 1 1.535 0.000 . 2 . . . . A 265 GLN HB2 . 34178 1 414 . 1 1 58 58 GLN HB3 H 1 2.240 0.000 . 2 . . . . A 265 GLN HB3 . 34178 1 415 . 1 1 58 58 GLN HG2 H 1 1.898 0.000 . 2 . . . . A 265 GLN HG2 . 34178 1 416 . 1 1 58 58 GLN HG3 H 1 2.470 0.000 . 2 . . . . A 265 GLN HG3 . 34178 1 417 . 1 1 58 58 GLN C C 13 173.792 0.000 . 1 . . . . A 265 GLN C . 34178 1 418 . 1 1 58 58 GLN CA C 13 54.365 0.000 . 1 . . . . A 265 GLN CA . 34178 1 419 . 1 1 58 58 GLN CB C 13 32.970 0.000 . 1 . . . . A 265 GLN CB . 34178 1 420 . 1 1 58 58 GLN CG C 13 34.695 0.000 . 1 . . . . A 265 GLN CG . 34178 1 421 . 1 1 58 58 GLN N N 15 128.879 0.000 . 1 . . . . A 265 GLN N . 34178 1 422 . 1 1 59 59 MET H H 1 8.563 0.000 . 1 . . . . A 266 MET H . 34178 1 423 . 1 1 59 59 MET HA H 1 5.312 0.000 . 1 . . . . A 266 MET HA . 34178 1 424 . 1 1 59 59 MET HB2 H 1 1.546 0.000 . 2 . . . . A 266 MET HB2 . 34178 1 425 . 1 1 59 59 MET HB3 H 1 1.799 0.000 . 2 . . . . A 266 MET HB3 . 34178 1 426 . 1 1 59 59 MET HG2 H 1 1.678 0.000 . 2 . . . . A 266 MET HG2 . 34178 1 427 . 1 1 59 59 MET HG3 H 1 1.897 0.000 . 2 . . . . A 266 MET HG3 . 34178 1 428 . 1 1 59 59 MET HE1 H 1 0.179 0.000 . 1 . . . . A 266 MET HE1 . 34178 1 429 . 1 1 59 59 MET HE2 H 1 0.179 0.000 . 1 . . . . A 266 MET HE2 . 34178 1 430 . 1 1 59 59 MET HE3 H 1 0.179 0.000 . 1 . . . . A 266 MET HE3 . 34178 1 431 . 1 1 59 59 MET C C 13 172.540 0.000 . 1 . . . . A 266 MET C . 34178 1 432 . 1 1 59 59 MET CA C 13 54.952 0.000 . 1 . . . . A 266 MET CA . 34178 1 433 . 1 1 59 59 MET CB C 13 37.187 0.000 . 1 . . . . A 266 MET CB . 34178 1 434 . 1 1 59 59 MET CG C 13 27.770 0.000 . 1 . . . . A 266 MET CG . 34178 1 435 . 1 1 59 59 MET CE C 13 14.570 0.000 . 1 . . . . A 266 MET CE . 34178 1 436 . 1 1 59 59 MET N N 15 117.724 0.000 . 1 . . . . A 266 MET N . 34178 1 437 . 1 1 60 60 ASP H H 1 7.810 0.000 . 1 . . . . A 267 ASP H . 34178 1 438 . 1 1 60 60 ASP HA H 1 4.654 0.000 . 1 . . . . A 267 ASP HA . 34178 1 439 . 1 1 60 60 ASP HB2 H 1 2.591 0.000 . 2 . . . . A 267 ASP HB2 . 34178 1 440 . 1 1 60 60 ASP HB3 H 1 2.730 0.000 . 2 . . . . A 267 ASP HB3 . 34178 1 441 . 1 1 60 60 ASP C C 13 175.713 0.000 . 1 . . . . A 267 ASP C . 34178 1 442 . 1 1 60 60 ASP CA C 13 52.530 0.000 . 1 . . . . A 267 ASP CA . 34178 1 443 . 1 1 60 60 ASP CB C 13 42.987 0.000 . 1 . . . . A 267 ASP CB . 34178 1 444 . 1 1 60 60 ASP CG C 13 181.138 0.000 . 1 . . . . A 267 ASP CG . 34178 1 445 . 1 1 60 60 ASP N N 15 116.938 0.000 . 1 . . . . A 267 ASP N . 34178 1 446 . 1 1 61 61 ALA H H 1 8.973 0.000 . 1 . . . . A 268 ALA H . 34178 1 447 . 1 1 61 61 ALA HA H 1 3.653 0.000 . 1 . . . . A 268 ALA HA . 34178 1 448 . 1 1 61 61 ALA HB1 H 1 1.177 0.000 . 1 . . . . A 268 ALA HB1 . 34178 1 449 . 1 1 61 61 ALA HB2 H 1 1.177 0.000 . 1 . . . . A 268 ALA HB2 . 34178 1 450 . 1 1 61 61 ALA HB3 H 1 1.177 0.000 . 1 . . . . A 268 ALA HB3 . 34178 1 451 . 1 1 61 61 ALA C C 13 180.635 0.000 . 1 . . . . A 268 ALA C . 34178 1 452 . 1 1 61 61 ALA CA C 13 54.953 0.000 . 1 . . . . A 268 ALA CA . 34178 1 453 . 1 1 61 61 ALA CB C 13 18.520 0.000 . 1 . . . . A 268 ALA CB . 34178 1 454 . 1 1 61 61 ALA N N 15 122.594 0.000 . 1 . . . . A 268 ALA N . 34178 1 455 . 1 1 62 62 GLY H H 1 8.343 0.000 . 1 . . . . A 269 GLY H . 34178 1 456 . 1 1 62 62 GLY HA2 H 1 3.587 0.000 . 2 . . . . A 269 GLY HA2 . 34178 1 457 . 1 1 62 62 GLY HA3 H 1 3.711 0.000 . 2 . . . . A 269 GLY HA3 . 34178 1 458 . 1 1 62 62 GLY C C 13 177.611 0.000 . 1 . . . . A 269 GLY C . 34178 1 459 . 1 1 62 62 GLY CA C 13 47.037 0.000 . 1 . . . . A 269 GLY CA . 34178 1 460 . 1 1 62 62 GLY N N 15 111.524 0.000 . 1 . . . . A 269 GLY N . 34178 1 461 . 1 1 63 63 SER H H 1 7.927 0.000 . 1 . . . . A 270 SER H . 34178 1 462 . 1 1 63 63 SER HA H 1 3.895 0.000 . 1 . . . . A 270 SER HA . 34178 1 463 . 1 1 63 63 SER HB2 H 1 3.850 0.000 . 1 . . . . A 270 SER HB2 . 34178 1 464 . 1 1 63 63 SER HB3 H 1 3.850 0.000 . 1 . . . . A 270 SER HB3 . 34178 1 465 . 1 1 63 63 SER CA C 13 61.683 0.000 . 1 . . . . A 270 SER CA . 34178 1 466 . 1 1 63 63 SER CB C 13 61.038 0.000 . 1 . . . . A 270 SER CB . 34178 1 467 . 1 1 63 63 SER N N 15 123.557 0.000 . 1 . . . . A 270 SER N . 34178 1 468 . 1 1 64 64 PHE H H 1 7.599 0.000 . 1 . . . . A 271 PHE H . 34178 1 469 . 1 1 64 64 PHE HA H 1 3.624 0.000 . 1 . . . . A 271 PHE HA . 34178 1 470 . 1 1 64 64 PHE HB2 H 1 2.830 0.000 . 2 . . . . A 271 PHE HB2 . 34178 1 471 . 1 1 64 64 PHE HB3 H 1 3.005 0.000 . 2 . . . . A 271 PHE HB3 . 34178 1 472 . 1 1 64 64 PHE C C 13 177.097 0.000 . 1 . . . . A 271 PHE C . 34178 1 473 . 1 1 64 64 PHE CA C 13 63.136 0.000 . 1 . . . . A 271 PHE CA . 34178 1 474 . 1 1 64 64 PHE CB C 13 38.821 0.000 . 1 . . . . A 271 PHE CB . 34178 1 475 . 1 1 64 64 PHE N N 15 125.306 0.000 . 1 . . . . A 271 PHE N . 34178 1 476 . 1 1 65 65 SER H H 1 7.556 0.000 . 1 . . . . A 272 SER H . 34178 1 477 . 1 1 65 65 SER HA H 1 3.792 0.000 . 1 . . . . A 272 SER HA . 34178 1 478 . 1 1 65 65 SER HB2 H 1 3.739 0.000 . 1 . . . . A 272 SER HB2 . 34178 1 479 . 1 1 65 65 SER HB3 H 1 3.739 0.000 . 1 . . . . A 272 SER HB3 . 34178 1 480 . 1 1 65 65 SER CA C 13 60.699 0.000 . 1 . . . . A 272 SER CA . 34178 1 481 . 1 1 65 65 SER CB C 13 62.733 0.000 . 1 . . . . A 272 SER CB . 34178 1 482 . 1 1 65 65 SER N N 15 113.422 0.000 . 1 . . . . A 272 SER N . 34178 1 stop_ save_