data_50299 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50299 _Entry.Title ; Identification of Phenothiazine Derivatives as UHM-Binding Inhibitors of Early Spliceosome Assembly ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-05-26 _Entry.Accession_date 2020-05-26 _Entry.Last_release_date 2020-05-27 _Entry.Original_release_date 2020-05-27 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.6.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 'Pravin Kumar Ankush' Jagtap . . . . 50299 2 Tomas Kubelka . . . . 50299 3 Komal Soni . . . . 50299 4 Michael Sattler . . . . 50299 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50299 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 63 50299 '15N chemical shifts' 100 50299 '1H chemical shifts' 216 50299 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2020-12-10 2020-05-26 update BMRB 'update entry citation' 50299 1 . . 2020-09-28 2020-05-26 original author 'original release' 50299 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50299 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 33159082 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Identification of phenothiazine derivatives as UHM-binding inhibitors of early spliceosome assembly ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nat. Commun.' _Citation.Journal_name_full 'Nature communications' _Citation.Journal_volume 11 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN 2041-1723 _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 5621 _Citation.Page_last 5621 _Citation.Year 2020 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 'Pravin Kumar Ankush' Jagtap . . . . 50299 1 2 Tomas Kubelka T. . . . 50299 1 3 Komal Soni K. . . . 50299 1 4 Cindy Will C. L. . . 50299 1 5 Divita Garg D. . . . 50299 1 6 Claudia Sippel C. . . . 50299 1 7 Tobias Kapp T. G. . . 50299 1 8 'Harish Kumar' Potukuchi H. K. . . 50299 1 9 Kenji Schorpp K. . . . 50299 1 10 Kamyar Hadian K. . . . 50299 1 11 Horst Kessler H. . . . 50299 1 12 Reinhard Luhrmann R. . . . 50299 1 13 Felix Hausch F. . . . 50299 1 14 Thorsten Bach T. . . . 50299 1 15 Michael Sattler M. . . . 50299 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50299 _Assembly.ID 1 _Assembly.Name 'SPF45 UHM domain in complex with 7,8 dimethoxy perphenazine' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details ; The inhibitor is: 7, 8 dimethoxy perphenazine. This entry is missing ligand and/or non-standard residue chemical compound information. ; _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 'SPF45 UHM domain' 1 $entity_1 . . yes native no no . . . 50299 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50299 _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 . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GAMGKCPTKVVLLRNMVGAG EVDEDLEVETKEECEKYGKV GKCVIFEIPGAPDDEAVRIF LEFERVESAIKAVVDLNGRY FGGRVVKACFYNLDKFRVLD LAEQV ; _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 105 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Splicing factor' 50299 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 1 297 GLY . 50299 1 2 298 ALA . 50299 1 3 299 MET . 50299 1 4 300 GLY . 50299 1 5 301 LYS . 50299 1 6 302 CYS . 50299 1 7 303 PRO . 50299 1 8 304 THR . 50299 1 9 305 LYS . 50299 1 10 306 VAL . 50299 1 11 307 VAL . 50299 1 12 308 LEU . 50299 1 13 309 LEU . 50299 1 14 310 ARG . 50299 1 15 311 ASN . 50299 1 16 312 MET . 50299 1 17 313 VAL . 50299 1 18 314 GLY . 50299 1 19 315 ALA . 50299 1 20 316 GLY . 50299 1 21 317 GLU . 50299 1 22 318 VAL . 50299 1 23 319 ASP . 50299 1 24 320 GLU . 50299 1 25 321 ASP . 50299 1 26 322 LEU . 50299 1 27 323 GLU . 50299 1 28 324 VAL . 50299 1 29 325 GLU . 50299 1 30 326 THR . 50299 1 31 327 LYS . 50299 1 32 328 GLU . 50299 1 33 329 GLU . 50299 1 34 330 CYS . 50299 1 35 331 GLU . 50299 1 36 332 LYS . 50299 1 37 333 TYR . 50299 1 38 334 GLY . 50299 1 39 335 LYS . 50299 1 40 336 VAL . 50299 1 41 337 GLY . 50299 1 42 338 LYS . 50299 1 43 339 CYS . 50299 1 44 340 VAL . 50299 1 45 341 ILE . 50299 1 46 342 PHE . 50299 1 47 343 GLU . 50299 1 48 344 ILE . 50299 1 49 345 PRO . 50299 1 50 346 GLY . 50299 1 51 347 ALA . 50299 1 52 348 PRO . 50299 1 53 349 ASP . 50299 1 54 350 ASP . 50299 1 55 351 GLU . 50299 1 56 352 ALA . 50299 1 57 353 VAL . 50299 1 58 354 ARG . 50299 1 59 355 ILE . 50299 1 60 356 PHE . 50299 1 61 357 LEU . 50299 1 62 358 GLU . 50299 1 63 359 PHE . 50299 1 64 360 GLU . 50299 1 65 361 ARG . 50299 1 66 362 VAL . 50299 1 67 363 GLU . 50299 1 68 364 SER . 50299 1 69 365 ALA . 50299 1 70 366 ILE . 50299 1 71 367 LYS . 50299 1 72 368 ALA . 50299 1 73 369 VAL . 50299 1 74 370 VAL . 50299 1 75 371 ASP . 50299 1 76 372 LEU . 50299 1 77 373 ASN . 50299 1 78 374 GLY . 50299 1 79 375 ARG . 50299 1 80 376 TYR . 50299 1 81 377 PHE . 50299 1 82 378 GLY . 50299 1 83 379 GLY . 50299 1 84 380 ARG . 50299 1 85 381 VAL . 50299 1 86 382 VAL . 50299 1 87 383 LYS . 50299 1 88 384 ALA . 50299 1 89 385 CYS . 50299 1 90 386 PHE . 50299 1 91 387 TYR . 50299 1 92 388 ASN . 50299 1 93 389 LEU . 50299 1 94 390 ASP . 50299 1 95 391 LYS . 50299 1 96 392 PHE . 50299 1 97 393 ARG . 50299 1 98 394 VAL . 50299 1 99 395 LEU . 50299 1 100 396 ASP . 50299 1 101 397 LEU . 50299 1 102 398 ALA . 50299 1 103 399 GLU . 50299 1 104 400 GLN . 50299 1 105 401 VAL . 50299 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 50299 1 . ALA 2 2 50299 1 . MET 3 3 50299 1 . GLY 4 4 50299 1 . LYS 5 5 50299 1 . CYS 6 6 50299 1 . PRO 7 7 50299 1 . THR 8 8 50299 1 . LYS 9 9 50299 1 . VAL 10 10 50299 1 . VAL 11 11 50299 1 . LEU 12 12 50299 1 . LEU 13 13 50299 1 . ARG 14 14 50299 1 . ASN 15 15 50299 1 . MET 16 16 50299 1 . VAL 17 17 50299 1 . GLY 18 18 50299 1 . ALA 19 19 50299 1 . GLY 20 20 50299 1 . GLU 21 21 50299 1 . VAL 22 22 50299 1 . ASP 23 23 50299 1 . GLU 24 24 50299 1 . ASP 25 25 50299 1 . LEU 26 26 50299 1 . GLU 27 27 50299 1 . VAL 28 28 50299 1 . GLU 29 29 50299 1 . THR 30 30 50299 1 . LYS 31 31 50299 1 . GLU 32 32 50299 1 . GLU 33 33 50299 1 . CYS 34 34 50299 1 . GLU 35 35 50299 1 . LYS 36 36 50299 1 . TYR 37 37 50299 1 . GLY 38 38 50299 1 . LYS 39 39 50299 1 . VAL 40 40 50299 1 . GLY 41 41 50299 1 . LYS 42 42 50299 1 . CYS 43 43 50299 1 . VAL 44 44 50299 1 . ILE 45 45 50299 1 . PHE 46 46 50299 1 . GLU 47 47 50299 1 . ILE 48 48 50299 1 . PRO 49 49 50299 1 . GLY 50 50 50299 1 . ALA 51 51 50299 1 . PRO 52 52 50299 1 . ASP 53 53 50299 1 . ASP 54 54 50299 1 . GLU 55 55 50299 1 . ALA 56 56 50299 1 . VAL 57 57 50299 1 . ARG 58 58 50299 1 . ILE 59 59 50299 1 . PHE 60 60 50299 1 . LEU 61 61 50299 1 . GLU 62 62 50299 1 . PHE 63 63 50299 1 . GLU 64 64 50299 1 . ARG 65 65 50299 1 . VAL 66 66 50299 1 . GLU 67 67 50299 1 . SER 68 68 50299 1 . ALA 69 69 50299 1 . ILE 70 70 50299 1 . LYS 71 71 50299 1 . ALA 72 72 50299 1 . VAL 73 73 50299 1 . VAL 74 74 50299 1 . ASP 75 75 50299 1 . LEU 76 76 50299 1 . ASN 77 77 50299 1 . GLY 78 78 50299 1 . ARG 79 79 50299 1 . TYR 80 80 50299 1 . PHE 81 81 50299 1 . GLY 82 82 50299 1 . GLY 83 83 50299 1 . ARG 84 84 50299 1 . VAL 85 85 50299 1 . VAL 86 86 50299 1 . LYS 87 87 50299 1 . ALA 88 88 50299 1 . CYS 89 89 50299 1 . PHE 90 90 50299 1 . TYR 91 91 50299 1 . ASN 92 92 50299 1 . LEU 93 93 50299 1 . ASP 94 94 50299 1 . LYS 95 95 50299 1 . PHE 96 96 50299 1 . ARG 97 97 50299 1 . VAL 98 98 50299 1 . LEU 99 99 50299 1 . ASP 100 100 50299 1 . LEU 101 101 50299 1 . ALA 102 102 50299 1 . GLU 103 103 50299 1 . GLN 104 104 50299 1 . VAL 105 105 50299 1 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 50299 _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 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 50299 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 50299 _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' . . . Escherichia coli . . . plasmid . . pET-M . . . 50299 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50299 _Sample.ID 1 _Sample.Name 'SPF45 titration' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 SPF45 '[U-100% 15N]' . . 1 $entity_1 . . 50 . . uM . . . . 50299 1 2 '7, 8 dimethoxy perphenazine' 'natural abundance' . . . . . . 100 . . uM . . . . 50299 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 50299 _Sample.ID 2 _Sample.Name 'SPF45 filtered NOESY' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 SPF45 '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 650 . . uM . . . . 50299 2 2 '7, 8 dimethoxy perphenazine' 'natural abundance' . . . . . . 1.3 . . mM . . . . 50299 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 50299 _Sample_condition_list.ID 1 _Sample_condition_list.Name SPF45+inhibitor _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.15 . M 50299 1 pH 6.8 . pH 50299 1 pressure 1 . atm 50299 1 temperature 298 . K 50299 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50299 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . collection 50299 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 50299 _Software.ID 2 _Software.Type . _Software.Name 'CcpNmr Analysis' _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 50299 2 . 'data analysis' 50299 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 50299 _Software.ID 3 _Software.Type . _Software.Name HADDOCK _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'structure solution' 50299 3 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 50299 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name AVIII600 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 50299 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name AVIII800 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 50299 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50299 1 2 '3D 1H-13C NOESY aliphatic' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 50299 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 50299 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name SPF45inhibitor _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 water protons . . . . ppm 4.7 internal indirect . . . . . . 50299 1 H 1 water protons . . . . ppm 4.7 internal direct 1 . . . . . 50299 1 N 15 water protons . . . . ppm 4.7 internal indirect . . . . . . 50299 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 50299 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'SPF45 + &,8 dimethoxy perphenazine complex' _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 50299 1 2 '3D 1H-13C NOESY aliphatic' . . . 50299 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 2 $software_2 . . 50299 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 3 3 MET H H 1 8.618 0.000 . . . . . . . 299 MET H . 50299 1 2 . 1 . 1 3 3 MET N N 15 120.385 0.000 . . . . . . . 299 MET N . 50299 1 3 . 1 . 1 4 4 GLY H H 1 8.758 0.000 . . . . . . . 300 GLY H . 50299 1 4 . 1 . 1 4 4 GLY N N 15 108.515 0.000 . . . . . . . 300 GLY N . 50299 1 5 . 1 . 1 5 5 LYS H H 1 7.855 0.000 . . . . . . . 301 LYS H . 50299 1 6 . 1 . 1 5 5 LYS N N 15 118.411 0.000 . . . . . . . 301 LYS N . 50299 1 7 . 1 . 1 6 6 CYS H H 1 7.711 0.000 . . . . . . . 302 CYS H . 50299 1 8 . 1 . 1 6 6 CYS N N 15 121.669 0.000 . . . . . . . 302 CYS N . 50299 1 9 . 1 . 1 8 8 THR H H 1 6.597 0.000 . . . . . . . 304 THR H . 50299 1 10 . 1 . 1 8 8 THR N N 15 114.963 0.000 . . . . . . . 304 THR N . 50299 1 11 . 1 . 1 9 9 LYS H H 1 8.171 0.000 . . . . . . . 305 LYS H . 50299 1 12 . 1 . 1 9 9 LYS N N 15 111.446 0.000 . . . . . . . 305 LYS N . 50299 1 13 . 1 . 1 10 10 VAL H H 1 8.503 0.000 . . . . . . . 306 VAL H . 50299 1 14 . 1 . 1 10 10 VAL N N 15 119.092 0.000 . . . . . . . 306 VAL N . 50299 1 15 . 1 . 1 11 11 VAL H H 1 9.144 0.000 . . . . . . . 307 VAL H . 50299 1 16 . 1 . 1 11 11 VAL N N 15 126.365 0.000 . . . . . . . 307 VAL N . 50299 1 17 . 1 . 1 12 12 LEU H H 1 8.831 0.000 . . . . . . . 308 LEU H . 50299 1 18 . 1 . 1 12 12 LEU N N 15 126.823 0.000 . . . . . . . 308 LEU N . 50299 1 19 . 1 . 1 13 13 LEU H H 1 9.562 0.000 . . . . . . . 309 LEU H . 50299 1 20 . 1 . 1 13 13 LEU HD11 H 1 0.604 0.001 . . . . . . . 309 LEU QQD . 50299 1 21 . 1 . 1 13 13 LEU HD12 H 1 0.604 0.001 . . . . . . . 309 LEU QQD . 50299 1 22 . 1 . 1 13 13 LEU HD13 H 1 0.604 0.001 . . . . . . . 309 LEU QQD . 50299 1 23 . 1 . 1 13 13 LEU HD21 H 1 0.604 0.001 . . . . . . . 309 LEU QQD . 50299 1 24 . 1 . 1 13 13 LEU HD22 H 1 0.604 0.001 . . . . . . . 309 LEU QQD . 50299 1 25 . 1 . 1 13 13 LEU HD23 H 1 0.604 0.001 . . . . . . . 309 LEU QQD . 50299 1 26 . 1 . 1 13 13 LEU CD1 C 13 17.819 0.000 . . . . . . . 309 LEU CD1 . 50299 1 27 . 1 . 1 13 13 LEU CD2 C 13 17.819 0.000 . . . . . . . 309 LEU CD2 . 50299 1 28 . 1 . 1 13 13 LEU N N 15 127.388 0.000 . . . . . . . 309 LEU N . 50299 1 29 . 1 . 1 14 14 ARG H H 1 8.940 0.000 . . . . . . . 310 ARG H . 50299 1 30 . 1 . 1 14 14 ARG N N 15 122.011 0.000 . . . . . . . 310 ARG N . 50299 1 31 . 1 . 1 15 15 ASN H H 1 9.653 0.000 . . . . . . . 311 ASN H . 50299 1 32 . 1 . 1 15 15 ASN N N 15 117.473 0.000 . . . . . . . 311 ASN N . 50299 1 33 . 1 . 1 16 16 MET H H 1 8.341 0.000 . . . . . . . 312 MET H . 50299 1 34 . 1 . 1 16 16 MET HG2 H 1 1.814 0.000 . . . . . . . 312 MET QG . 50299 1 35 . 1 . 1 16 16 MET HG3 H 1 1.814 0.000 . . . . . . . 312 MET QG . 50299 1 36 . 1 . 1 16 16 MET HE1 H 1 1.061 0.001 . . . . . . . 312 MET HE . 50299 1 37 . 1 . 1 16 16 MET HE2 H 1 1.061 0.001 . . . . . . . 312 MET HE . 50299 1 38 . 1 . 1 16 16 MET HE3 H 1 1.061 0.001 . . . . . . . 312 MET HE . 50299 1 39 . 1 . 1 16 16 MET CG C 13 26.173 0.000 . . . . . . . 312 MET CG . 50299 1 40 . 1 . 1 16 16 MET CE C 13 10.387 0.000 . . . . . . . 312 MET CE . 50299 1 41 . 1 . 1 16 16 MET N N 15 114.991 0.000 . . . . . . . 312 MET N . 50299 1 42 . 1 . 1 17 17 VAL H H 1 6.868 0.000 . . . . . . . 313 VAL H . 50299 1 43 . 1 . 1 17 17 VAL HG11 H 1 0.827 0.000 . . . . . . . 313 VAL QG1 . 50299 1 44 . 1 . 1 17 17 VAL HG12 H 1 0.827 0.000 . . . . . . . 313 VAL QG1 . 50299 1 45 . 1 . 1 17 17 VAL HG13 H 1 0.827 0.000 . . . . . . . 313 VAL QG1 . 50299 1 46 . 1 . 1 17 17 VAL CG1 C 13 15.491 0.000 . . . . . . . 313 VAL CG1 . 50299 1 47 . 1 . 1 17 17 VAL N N 15 105.005 0.000 . . . . . . . 313 VAL N . 50299 1 48 . 1 . 1 18 18 GLY H H 1 8.436 0.000 . . . . . . . 314 GLY H . 50299 1 49 . 1 . 1 18 18 GLY N N 15 108.890 0.000 . . . . . . . 314 GLY N . 50299 1 50 . 1 . 1 19 19 ALA H H 1 7.992 0.000 . . . . . . . 315 ALA H . 50299 1 51 . 1 . 1 19 19 ALA N N 15 119.577 0.000 . . . . . . . 315 ALA N . 50299 1 52 . 1 . 1 20 20 GLY H H 1 9.122 0.000 . . . . . . . 316 GLY H . 50299 1 53 . 1 . 1 20 20 GLY N N 15 110.624 0.000 . . . . . . . 316 GLY N . 50299 1 54 . 1 . 1 21 21 GLU H H 1 7.471 0.000 . . . . . . . 317 GLU H . 50299 1 55 . 1 . 1 21 21 GLU N N 15 117.563 0.000 . . . . . . . 317 GLU N . 50299 1 56 . 1 . 1 22 22 VAL H H 1 7.922 0.000 . . . . . . . 318 VAL H . 50299 1 57 . 1 . 1 22 22 VAL HG11 H 1 0.864 0.000 . . . . . . . 318 VAL QG1 . 50299 1 58 . 1 . 1 22 22 VAL HG12 H 1 0.864 0.000 . . . . . . . 318 VAL QG1 . 50299 1 59 . 1 . 1 22 22 VAL HG13 H 1 0.864 0.000 . . . . . . . 318 VAL QG1 . 50299 1 60 . 1 . 1 22 22 VAL HG21 H 1 0.736 0.000 . . . . . . . 318 VAL QG2 . 50299 1 61 . 1 . 1 22 22 VAL HG22 H 1 0.736 0.000 . . . . . . . 318 VAL QG2 . 50299 1 62 . 1 . 1 22 22 VAL HG23 H 1 0.736 0.000 . . . . . . . 318 VAL QG2 . 50299 1 63 . 1 . 1 22 22 VAL CG1 C 13 16.063 0.000 . . . . . . . 318 VAL CG1 . 50299 1 64 . 1 . 1 22 22 VAL CG2 C 13 15.297 0.000 . . . . . . . 318 VAL CG2 . 50299 1 65 . 1 . 1 22 22 VAL N N 15 120.457 0.000 . . . . . . . 318 VAL N . 50299 1 66 . 1 . 1 23 23 ASP H H 1 7.476 0.000 . . . . . . . 319 ASP H . 50299 1 67 . 1 . 1 23 23 ASP N N 15 127.181 0.000 . . . . . . . 319 ASP N . 50299 1 68 . 1 . 1 24 24 GLU H H 1 8.744 0.000 . . . . . . . 320 GLU H . 50299 1 69 . 1 . 1 24 24 GLU N N 15 119.031 0.000 . . . . . . . 320 GLU N . 50299 1 70 . 1 . 1 25 25 ASP H H 1 8.146 0.000 . . . . . . . 321 ASP H . 50299 1 71 . 1 . 1 25 25 ASP N N 15 117.933 0.000 . . . . . . . 321 ASP N . 50299 1 72 . 1 . 1 26 26 LEU H H 1 7.511 0.000 . . . . . . . 322 LEU H . 50299 1 73 . 1 . 1 26 26 LEU HA H 1 4.158 0.000 . . . . . . . 322 LEU HA . 50299 1 74 . 1 . 1 26 26 LEU HB2 H 1 1.803 0.000 . . . . . . . 322 LEU HB2 . 50299 1 75 . 1 . 1 26 26 LEU HB3 H 1 1.749 0.000 . . . . . . . 322 LEU HB3 . 50299 1 76 . 1 . 1 26 26 LEU HG H 1 1.393 0.000 . . . . . . . 322 LEU HG . 50299 1 77 . 1 . 1 26 26 LEU HD11 H 1 0.858 0.001 . . . . . . . 322 LEU QD1 . 50299 1 78 . 1 . 1 26 26 LEU HD12 H 1 0.858 0.001 . . . . . . . 322 LEU QD1 . 50299 1 79 . 1 . 1 26 26 LEU HD13 H 1 0.858 0.001 . . . . . . . 322 LEU QD1 . 50299 1 80 . 1 . 1 26 26 LEU CA C 13 51.728 0.000 . . . . . . . 322 LEU CA . 50299 1 81 . 1 . 1 26 26 LEU CB C 13 34.795 0.008 . . . . . . . 322 LEU CB . 50299 1 82 . 1 . 1 26 26 LEU CG C 13 20.643 0.000 . . . . . . . 322 LEU CG . 50299 1 83 . 1 . 1 26 26 LEU CD1 C 13 16.299 0.000 . . . . . . . 322 LEU CD1 . 50299 1 84 . 1 . 1 26 26 LEU N N 15 121.942 0.000 . . . . . . . 322 LEU N . 50299 1 85 . 1 . 1 27 27 GLU H H 1 8.649 0.000 . . . . . . . 323 GLU H . 50299 1 86 . 1 . 1 27 27 GLU N N 15 121.010 0.000 . . . . . . . 323 GLU N . 50299 1 87 . 1 . 1 28 28 VAL H H 1 7.516 0.000 . . . . . . . 324 VAL H . 50299 1 88 . 1 . 1 28 28 VAL N N 15 118.291 0.000 . . . . . . . 324 VAL N . 50299 1 89 . 1 . 1 29 29 GLU H H 1 8.386 0.000 . . . . . . . 325 GLU H . 50299 1 90 . 1 . 1 29 29 GLU HA H 1 4.024 0.000 . . . . . . . 325 GLU HA . 50299 1 91 . 1 . 1 29 29 GLU HB2 H 1 2.017 0.000 . . . . . . . 325 GLU HB2 . 50299 1 92 . 1 . 1 29 29 GLU HB3 H 1 1.948 0.000 . . . . . . . 325 GLU HB3 . 50299 1 93 . 1 . 1 29 29 GLU HG2 H 1 2.443 0.000 . . . . . . . 325 GLU HG2 . 50299 1 94 . 1 . 1 29 29 GLU HG3 H 1 2.240 0.000 . . . . . . . 325 GLU HG3 . 50299 1 95 . 1 . 1 29 29 GLU CA C 13 52.697 0.000 . . . . . . . 325 GLU CA . 50299 1 96 . 1 . 1 29 29 GLU CB C 13 22.950 0.010 . . . . . . . 325 GLU CB . 50299 1 97 . 1 . 1 29 29 GLU CG C 13 29.711 0.000 . . . . . . . 325 GLU CG . 50299 1 98 . 1 . 1 29 29 GLU N N 15 119.063 0.000 . . . . . . . 325 GLU N . 50299 1 99 . 1 . 1 30 30 THR H H 1 8.263 0.000 . . . . . . . 326 THR H . 50299 1 100 . 1 . 1 30 30 THR HA H 1 3.903 0.003 . . . . . . . 326 THR HA . 50299 1 101 . 1 . 1 30 30 THR HG21 H 1 1.139 0.001 . . . . . . . 326 THR QG2 . 50299 1 102 . 1 . 1 30 30 THR HG22 H 1 1.139 0.001 . . . . . . . 326 THR QG2 . 50299 1 103 . 1 . 1 30 30 THR HG23 H 1 1.139 0.001 . . . . . . . 326 THR QG2 . 50299 1 104 . 1 . 1 30 30 THR CA C 13 61.221 0.000 . . . . . . . 326 THR CA . 50299 1 105 . 1 . 1 30 30 THR CG2 C 13 15.333 0.000 . . . . . . . 326 THR CG2 . 50299 1 106 . 1 . 1 30 30 THR N N 15 116.855 0.000 . . . . . . . 326 THR N . 50299 1 107 . 1 . 1 31 31 LYS H H 1 7.865 0.000 . . . . . . . 327 LYS H . 50299 1 108 . 1 . 1 31 31 LYS HA H 1 3.532 0.000 . . . . . . . 327 LYS HA . 50299 1 109 . 1 . 1 31 31 LYS HB2 H 1 1.945 0.000 . . . . . . . 327 LYS HB2 . 50299 1 110 . 1 . 1 31 31 LYS HB3 H 1 1.760 0.000 . . . . . . . 327 LYS HB3 . 50299 1 111 . 1 . 1 31 31 LYS HG2 H 1 1.254 0.000 . . . . . . . 327 LYS QG . 50299 1 112 . 1 . 1 31 31 LYS HG3 H 1 1.254 0.000 . . . . . . . 327 LYS QG . 50299 1 113 . 1 . 1 31 31 LYS HD2 H 1 1.562 0.000 . . . . . . . 327 LYS QD . 50299 1 114 . 1 . 1 31 31 LYS HD3 H 1 1.562 0.000 . . . . . . . 327 LYS QD . 50299 1 115 . 1 . 1 31 31 LYS CA C 13 54.571 0.000 . . . . . . . 327 LYS CA . 50299 1 116 . 1 . 1 31 31 LYS CB C 13 25.589 0.004 . . . . . . . 327 LYS CB . 50299 1 117 . 1 . 1 31 31 LYS CG C 13 18.688 0.000 . . . . . . . 327 LYS CG . 50299 1 118 . 1 . 1 31 31 LYS CD C 13 22.827 0.000 . . . . . . . 327 LYS CD . 50299 1 119 . 1 . 1 31 31 LYS N N 15 122.167 0.000 . . . . . . . 327 LYS N . 50299 1 120 . 1 . 1 32 32 GLU H H 1 7.992 0.000 . . . . . . . 328 GLU H . 50299 1 121 . 1 . 1 32 32 GLU HA H 1 3.951 0.000 . . . . . . . 328 GLU HA . 50299 1 122 . 1 . 1 32 32 GLU HB2 H 1 2.025 0.000 . . . . . . . 328 GLU HB2 . 50299 1 123 . 1 . 1 32 32 GLU HB3 H 1 1.954 0.000 . . . . . . . 328 GLU HB3 . 50299 1 124 . 1 . 1 32 32 GLU HG2 H 1 2.372 0.000 . . . . . . . 328 GLU HG2 . 50299 1 125 . 1 . 1 32 32 GLU HG3 H 1 2.195 0.000 . . . . . . . 328 GLU HG3 . 50299 1 126 . 1 . 1 32 32 GLU CA C 13 52.702 0.000 . . . . . . . 328 GLU CA . 50299 1 127 . 1 . 1 32 32 GLU CB C 13 22.494 0.003 . . . . . . . 328 GLU CB . 50299 1 128 . 1 . 1 32 32 GLU CG C 13 29.725 0.007 . . . . . . . 328 GLU CG . 50299 1 129 . 1 . 1 32 32 GLU N N 15 115.777 0.000 . . . . . . . 328 GLU N . 50299 1 130 . 1 . 1 33 33 GLU H H 1 7.831 0.000 . . . . . . . 329 GLU H . 50299 1 131 . 1 . 1 33 33 GLU HA H 1 4.047 0.000 . . . . . . . 329 GLU HA . 50299 1 132 . 1 . 1 33 33 GLU HB2 H 1 1.920 0.000 . . . . . . . 329 GLU HB2 . 50299 1 133 . 1 . 1 33 33 GLU HB3 H 1 1.798 0.000 . . . . . . . 329 GLU HB3 . 50299 1 134 . 1 . 1 33 33 GLU HG2 H 1 1.856 0.000 . . . . . . . 329 GLU HG2 . 50299 1 135 . 1 . 1 33 33 GLU HG3 H 1 1.826 0.029 . . . . . . . 329 GLU HG3 . 50299 1 136 . 1 . 1 33 33 GLU CA C 13 51.893 0.000 . . . . . . . 329 GLU CA . 50299 1 137 . 1 . 1 33 33 GLU CB C 13 22.396 0.006 . . . . . . . 329 GLU CB . 50299 1 138 . 1 . 1 33 33 GLU CG C 13 27.921 0.004 . . . . . . . 329 GLU CG . 50299 1 139 . 1 . 1 33 33 GLU N N 15 118.743 0.000 . . . . . . . 329 GLU N . 50299 1 140 . 1 . 1 34 34 CYS H H 1 7.986 0.000 . . . . . . . 330 CYS H . 50299 1 141 . 1 . 1 34 34 CYS HA H 1 4.466 0.000 . . . . . . . 330 CYS HA . 50299 1 142 . 1 . 1 34 34 CYS HB2 H 1 3.021 0.000 . . . . . . . 330 CYS HB2 . 50299 1 143 . 1 . 1 34 34 CYS HB3 H 1 2.969 0.000 . . . . . . . 330 CYS HB3 . 50299 1 144 . 1 . 1 34 34 CYS CA C 13 56.594 0.000 . . . . . . . 330 CYS CA . 50299 1 145 . 1 . 1 34 34 CYS CB C 13 21.037 0.014 . . . . . . . 330 CYS CB . 50299 1 146 . 1 . 1 34 34 CYS N N 15 113.792 0.000 . . . . . . . 330 CYS N . 50299 1 147 . 1 . 1 35 35 GLU H H 1 7.790 0.000 . . . . . . . 331 GLU H . 50299 1 148 . 1 . 1 35 35 GLU HA H 1 4.886 0.000 . . . . . . . 331 GLU HA . 50299 1 149 . 1 . 1 35 35 GLU HB2 H 1 2.071 0.000 . . . . . . . 331 GLU HB2 . 50299 1 150 . 1 . 1 35 35 GLU HB3 H 1 1.993 0.000 . . . . . . . 331 GLU HB3 . 50299 1 151 . 1 . 1 35 35 GLU HG2 H 1 2.442 0.000 . . . . . . . 331 GLU HG2 . 50299 1 152 . 1 . 1 35 35 GLU HG3 H 1 2.502 0.000 . . . . . . . 331 GLU HG3 . 50299 1 153 . 1 . 1 35 35 GLU CA C 13 51.016 0.000 . . . . . . . 331 GLU CA . 50299 1 154 . 1 . 1 35 35 GLU CB C 13 22.168 0.007 . . . . . . . 331 GLU CB . 50299 1 155 . 1 . 1 35 35 GLU CG C 13 30.480 0.014 . . . . . . . 331 GLU CG . 50299 1 156 . 1 . 1 35 35 GLU N N 15 121.306 0.000 . . . . . . . 331 GLU N . 50299 1 157 . 1 . 1 36 36 LYS H H 1 7.286 0.000 . . . . . . . 332 LYS H . 50299 1 158 . 1 . 1 36 36 LYS HA H 1 3.972 0.000 . . . . . . . 332 LYS HA . 50299 1 159 . 1 . 1 36 36 LYS HB2 H 1 1.483 0.003 . . . . . . . 332 LYS QB . 50299 1 160 . 1 . 1 36 36 LYS HB3 H 1 1.483 0.003 . . . . . . . 332 LYS QB . 50299 1 161 . 1 . 1 36 36 LYS CA C 13 51.574 0.000 . . . . . . . 332 LYS CA . 50299 1 162 . 1 . 1 36 36 LYS CB C 13 24.957 0.000 . . . . . . . 332 LYS CB . 50299 1 163 . 1 . 1 36 36 LYS N N 15 117.485 0.000 . . . . . . . 332 LYS N . 50299 1 164 . 1 . 1 37 37 TYR H H 1 7.628 0.000 . . . . . . . 333 TYR H . 50299 1 165 . 1 . 1 37 37 TYR HA H 1 4.405 0.000 . . . . . . . 333 TYR HA . 50299 1 166 . 1 . 1 37 37 TYR HB2 H 1 3.184 0.000 . . . . . . . 333 TYR HB2 . 50299 1 167 . 1 . 1 37 37 TYR HB3 H 1 2.825 0.000 . . . . . . . 333 TYR HB3 . 50299 1 168 . 1 . 1 37 37 TYR CA C 13 52.392 0.000 . . . . . . . 333 TYR CA . 50299 1 169 . 1 . 1 37 37 TYR CB C 13 31.567 0.001 . . . . . . . 333 TYR CB . 50299 1 170 . 1 . 1 37 37 TYR N N 15 118.854 0.000 . . . . . . . 333 TYR N . 50299 1 171 . 1 . 1 38 38 GLY H H 1 7.425 0.000 . . . . . . . 334 GLY H . 50299 1 172 . 1 . 1 38 38 GLY N N 15 107.099 0.000 . . . . . . . 334 GLY N . 50299 1 173 . 1 . 1 39 39 LYS H H 1 7.818 0.000 . . . . . . . 335 LYS H . 50299 1 174 . 1 . 1 39 39 LYS N N 15 116.242 0.000 . . . . . . . 335 LYS N . 50299 1 175 . 1 . 1 40 40 VAL H H 1 8.978 0.000 . . . . . . . 336 VAL H . 50299 1 176 . 1 . 1 40 40 VAL N N 15 128.411 0.000 . . . . . . . 336 VAL N . 50299 1 177 . 1 . 1 41 41 GLY H H 1 9.307 0.000 . . . . . . . 337 GLY H . 50299 1 178 . 1 . 1 41 41 GLY N N 15 116.003 0.000 . . . . . . . 337 GLY N . 50299 1 179 . 1 . 1 42 42 LYS H H 1 7.553 0.000 . . . . . . . 338 LYS H . 50299 1 180 . 1 . 1 42 42 LYS N N 15 118.697 0.000 . . . . . . . 338 LYS N . 50299 1 181 . 1 . 1 43 43 CYS H H 1 8.634 0.000 . . . . . . . 339 CYS H . 50299 1 182 . 1 . 1 43 43 CYS N N 15 124.116 0.000 . . . . . . . 339 CYS N . 50299 1 183 . 1 . 1 44 44 VAL H H 1 9.072 0.000 . . . . . . . 340 VAL H . 50299 1 184 . 1 . 1 44 44 VAL N N 15 128.061 0.000 . . . . . . . 340 VAL N . 50299 1 185 . 1 . 1 45 45 ILE H H 1 8.976 0.000 . . . . . . . 341 ILE H . 50299 1 186 . 1 . 1 45 45 ILE N N 15 127.188 0.000 . . . . . . . 341 ILE N . 50299 1 187 . 1 . 1 46 46 PHE H H 1 9.575 0.000 . . . . . . . 342 PHE H . 50299 1 188 . 1 . 1 46 46 PHE N N 15 131.224 0.000 . . . . . . . 342 PHE N . 50299 1 189 . 1 . 1 47 47 GLU H H 1 8.093 0.000 . . . . . . . 343 GLU H . 50299 1 190 . 1 . 1 47 47 GLU N N 15 128.115 0.000 . . . . . . . 343 GLU N . 50299 1 191 . 1 . 1 48 48 ILE H H 1 8.966 0.000 . . . . . . . 344 ILE H . 50299 1 192 . 1 . 1 48 48 ILE HD11 H 1 0.937 0.000 . . . . . . . 344 ILE QD1 . 50299 1 193 . 1 . 1 48 48 ILE HD12 H 1 0.937 0.000 . . . . . . . 344 ILE QD1 . 50299 1 194 . 1 . 1 48 48 ILE HD13 H 1 0.937 0.000 . . . . . . . 344 ILE QD1 . 50299 1 195 . 1 . 1 48 48 ILE CD1 C 13 6.491 0.000 . . . . . . . 344 ILE CD1 . 50299 1 196 . 1 . 1 48 48 ILE N N 15 126.282 0.000 . . . . . . . 344 ILE N . 50299 1 197 . 1 . 1 50 50 GLY H H 1 8.689 0.000 . . . . . . . 346 GLY H . 50299 1 198 . 1 . 1 50 50 GLY N N 15 111.886 0.000 . . . . . . . 346 GLY N . 50299 1 199 . 1 . 1 51 51 ALA H H 1 7.011 0.000 . . . . . . . 347 ALA H . 50299 1 200 . 1 . 1 51 51 ALA N N 15 122.904 0.000 . . . . . . . 347 ALA N . 50299 1 201 . 1 . 1 53 53 ASP H H 1 8.717 0.000 . . . . . . . 349 ASP H . 50299 1 202 . 1 . 1 53 53 ASP N N 15 121.118 0.000 . . . . . . . 349 ASP N . 50299 1 203 . 1 . 1 54 54 ASP H H 1 8.468 0.000 . . . . . . . 350 ASP H . 50299 1 204 . 1 . 1 54 54 ASP N N 15 113.030 0.000 . . . . . . . 350 ASP N . 50299 1 205 . 1 . 1 55 55 GLU H H 1 7.619 0.000 . . . . . . . 351 GLU H . 50299 1 206 . 1 . 1 55 55 GLU N N 15 115.513 0.000 . . . . . . . 351 GLU N . 50299 1 207 . 1 . 1 56 56 ALA H H 1 7.023 0.000 . . . . . . . 352 ALA H . 50299 1 208 . 1 . 1 56 56 ALA N N 15 119.966 0.000 . . . . . . . 352 ALA N . 50299 1 209 . 1 . 1 57 57 VAL H H 1 8.047 0.000 . . . . . . . 353 VAL H . 50299 1 210 . 1 . 1 57 57 VAL N N 15 113.923 0.000 . . . . . . . 353 VAL N . 50299 1 211 . 1 . 1 58 58 ARG H H 1 9.352 0.000 . . . . . . . 354 ARG H . 50299 1 212 . 1 . 1 58 58 ARG N N 15 130.670 0.000 . . . . . . . 354 ARG N . 50299 1 213 . 1 . 1 59 59 ILE H H 1 8.025 0.000 . . . . . . . 355 ILE H . 50299 1 214 . 1 . 1 59 59 ILE HD11 H 1 0.740 0.000 . . . . . . . 355 ILE QD1 . 50299 1 215 . 1 . 1 59 59 ILE HD12 H 1 0.740 0.000 . . . . . . . 355 ILE QD1 . 50299 1 216 . 1 . 1 59 59 ILE HD13 H 1 0.740 0.000 . . . . . . . 355 ILE QD1 . 50299 1 217 . 1 . 1 59 59 ILE CD1 C 13 7.602 0.000 . . . . . . . 355 ILE CD1 . 50299 1 218 . 1 . 1 59 59 ILE N N 15 122.309 0.000 . . . . . . . 355 ILE N . 50299 1 219 . 1 . 1 60 60 PHE H H 1 9.555 0.000 . . . . . . . 356 PHE H . 50299 1 220 . 1 . 1 60 60 PHE N N 15 125.183 0.000 . . . . . . . 356 PHE N . 50299 1 221 . 1 . 1 61 61 LEU H H 1 9.245 0.000 . . . . . . . 357 LEU H . 50299 1 222 . 1 . 1 61 61 LEU N N 15 122.348 0.000 . . . . . . . 357 LEU N . 50299 1 223 . 1 . 1 62 62 GLU H H 1 8.504 0.000 . . . . . . . 358 GLU H . 50299 1 224 . 1 . 1 62 62 GLU N N 15 122.496 0.000 . . . . . . . 358 GLU N . 50299 1 225 . 1 . 1 63 63 PHE H H 1 9.412 0.000 . . . . . . . 359 PHE H . 50299 1 226 . 1 . 1 63 63 PHE N N 15 127.082 0.000 . . . . . . . 359 PHE N . 50299 1 227 . 1 . 1 64 64 GLU H H 1 8.075 0.000 . . . . . . . 360 GLU H . 50299 1 228 . 1 . 1 64 64 GLU N N 15 119.068 0.000 . . . . . . . 360 GLU N . 50299 1 229 . 1 . 1 65 65 ARG H H 1 8.425 0.000 . . . . . . . 361 ARG H . 50299 1 230 . 1 . 1 65 65 ARG N N 15 114.612 0.000 . . . . . . . 361 ARG N . 50299 1 231 . 1 . 1 66 66 VAL H H 1 8.983 0.000 . . . . . . . 362 VAL H . 50299 1 232 . 1 . 1 66 66 VAL N N 15 124.687 0.000 . . . . . . . 362 VAL N . 50299 1 233 . 1 . 1 67 67 GLU H H 1 9.471 0.000 . . . . . . . 363 GLU H . 50299 1 234 . 1 . 1 67 67 GLU N N 15 118.757 0.000 . . . . . . . 363 GLU N . 50299 1 235 . 1 . 1 68 68 SER H H 1 6.968 0.000 . . . . . . . 364 SER H . 50299 1 236 . 1 . 1 68 68 SER N N 15 114.344 0.000 . . . . . . . 364 SER N . 50299 1 237 . 1 . 1 69 69 ALA H H 1 6.577 0.000 . . . . . . . 365 ALA H . 50299 1 238 . 1 . 1 69 69 ALA N N 15 123.599 0.000 . . . . . . . 365 ALA N . 50299 1 239 . 1 . 1 70 70 ILE H H 1 8.155 0.000 . . . . . . . 366 ILE H . 50299 1 240 . 1 . 1 70 70 ILE HA H 1 3.702 0.000 . . . . . . . 366 ILE HA . 50299 1 241 . 1 . 1 70 70 ILE CA C 13 59.325 0.000 . . . . . . . 366 ILE CA . 50299 1 242 . 1 . 1 70 70 ILE N N 15 116.513 0.000 . . . . . . . 366 ILE N . 50299 1 243 . 1 . 1 71 71 LYS H H 1 6.970 0.000 . . . . . . . 367 LYS H . 50299 1 244 . 1 . 1 71 71 LYS HA H 1 3.710 0.000 . . . . . . . 367 LYS HA . 50299 1 245 . 1 . 1 71 71 LYS HB2 H 1 1.836 0.000 . . . . . . . 367 LYS HB2 . 50299 1 246 . 1 . 1 71 71 LYS HB3 H 1 1.769 0.000 . . . . . . . 367 LYS HB3 . 50299 1 247 . 1 . 1 71 71 LYS CA C 13 52.781 0.000 . . . . . . . 367 LYS CA . 50299 1 248 . 1 . 1 71 71 LYS CB C 13 25.885 0.003 . . . . . . . 367 LYS CB . 50299 1 249 . 1 . 1 71 71 LYS N N 15 116.459 0.000 . . . . . . . 367 LYS N . 50299 1 250 . 1 . 1 72 72 ALA H H 1 7.362 0.000 . . . . . . . 368 ALA H . 50299 1 251 . 1 . 1 72 72 ALA HA H 1 2.464 0.000 . . . . . . . 368 ALA HA . 50299 1 252 . 1 . 1 72 72 ALA HB1 H 1 0.844 0.000 . . . . . . . 368 ALA HB . 50299 1 253 . 1 . 1 72 72 ALA HB2 H 1 0.844 0.000 . . . . . . . 368 ALA HB . 50299 1 254 . 1 . 1 72 72 ALA HB3 H 1 0.844 0.000 . . . . . . . 368 ALA HB . 50299 1 255 . 1 . 1 72 72 ALA CA C 13 47.885 0.000 . . . . . . . 368 ALA CA . 50299 1 256 . 1 . 1 72 72 ALA CB C 13 12.166 0.000 . . . . . . . 368 ALA CB . 50299 1 257 . 1 . 1 72 72 ALA N N 15 120.971 0.000 . . . . . . . 368 ALA N . 50299 1 258 . 1 . 1 73 73 VAL H H 1 7.862 0.000 . . . . . . . 369 VAL H . 50299 1 259 . 1 . 1 73 73 VAL HA H 1 2.910 0.000 . . . . . . . 369 VAL HA . 50299 1 260 . 1 . 1 73 73 VAL CA C 13 60.630 0.000 . . . . . . . 369 VAL CA . 50299 1 261 . 1 . 1 73 73 VAL N N 15 117.410 0.000 . . . . . . . 369 VAL N . 50299 1 262 . 1 . 1 74 74 VAL H H 1 7.763 0.000 . . . . . . . 370 VAL H . 50299 1 263 . 1 . 1 74 74 VAL HA H 1 3.586 0.000 . . . . . . . 370 VAL HA . 50299 1 264 . 1 . 1 74 74 VAL HB H 1 1.982 0.000 . . . . . . . 370 VAL HB . 50299 1 265 . 1 . 1 74 74 VAL HG11 H 1 1.018 0.000 . . . . . . . 370 VAL QG1 . 50299 1 266 . 1 . 1 74 74 VAL HG12 H 1 1.018 0.000 . . . . . . . 370 VAL QG1 . 50299 1 267 . 1 . 1 74 74 VAL HG13 H 1 1.018 0.000 . . . . . . . 370 VAL QG1 . 50299 1 268 . 1 . 1 74 74 VAL HG21 H 1 0.914 0.000 . . . . . . . 370 VAL QG2 . 50299 1 269 . 1 . 1 74 74 VAL HG22 H 1 0.914 0.000 . . . . . . . 370 VAL QG2 . 50299 1 270 . 1 . 1 74 74 VAL HG23 H 1 0.914 0.000 . . . . . . . 370 VAL QG2 . 50299 1 271 . 1 . 1 74 74 VAL CA C 13 58.942 0.000 . . . . . . . 370 VAL CA . 50299 1 272 . 1 . 1 74 74 VAL CB C 13 25.077 0.000 . . . . . . . 370 VAL CB . 50299 1 273 . 1 . 1 74 74 VAL CG1 C 13 16.121 0.000 . . . . . . . 370 VAL CG1 . 50299 1 274 . 1 . 1 74 74 VAL CG2 C 13 14.308 0.000 . . . . . . . 370 VAL CG2 . 50299 1 275 . 1 . 1 74 74 VAL N N 15 116.329 0.000 . . . . . . . 370 VAL N . 50299 1 276 . 1 . 1 75 75 ASP H H 1 7.624 0.000 . . . . . . . 371 ASP H . 50299 1 277 . 1 . 1 75 75 ASP HB2 H 1 2.754 0.000 . . . . . . . 371 ASP HB2 . 50299 1 278 . 1 . 1 75 75 ASP HB3 H 1 2.558 0.000 . . . . . . . 371 ASP HB3 . 50299 1 279 . 1 . 1 75 75 ASP CB C 13 36.374 0.004 . . . . . . . 371 ASP CB . 50299 1 280 . 1 . 1 75 75 ASP N N 15 117.221 0.000 . . . . . . . 371 ASP N . 50299 1 281 . 1 . 1 76 76 LEU H H 1 8.170 0.000 . . . . . . . 372 LEU H . 50299 1 282 . 1 . 1 76 76 LEU HA H 1 4.145 0.000 . . . . . . . 372 LEU HA . 50299 1 283 . 1 . 1 76 76 LEU HB2 H 1 1.519 0.000 . . . . . . . 372 LEU HB2 . 50299 1 284 . 1 . 1 76 76 LEU HB3 H 1 0.988 0.001 . . . . . . . 372 LEU HB3 . 50299 1 285 . 1 . 1 76 76 LEU HG H 1 0.695 0.001 . . . . . . . 372 LEU HG . 50299 1 286 . 1 . 1 76 76 LEU CA C 13 49.278 0.000 . . . . . . . 372 LEU CA . 50299 1 287 . 1 . 1 76 76 LEU CB C 13 36.734 0.026 . . . . . . . 372 LEU CB . 50299 1 288 . 1 . 1 76 76 LEU CG C 13 19.571 0.000 . . . . . . . 372 LEU CG . 50299 1 289 . 1 . 1 76 76 LEU N N 15 114.731 0.000 . . . . . . . 372 LEU N . 50299 1 290 . 1 . 1 77 77 ASN H H 1 7.711 0.000 . . . . . . . 373 ASN H . 50299 1 291 . 1 . 1 77 77 ASN HA H 1 4.173 0.000 . . . . . . . 373 ASN HA . 50299 1 292 . 1 . 1 77 77 ASN HB2 H 1 2.878 0.000 . . . . . . . 373 ASN QB . 50299 1 293 . 1 . 1 77 77 ASN HB3 H 1 2.878 0.000 . . . . . . . 373 ASN QB . 50299 1 294 . 1 . 1 77 77 ASN CA C 13 49.640 0.000 . . . . . . . 373 ASN CA . 50299 1 295 . 1 . 1 77 77 ASN CB C 13 31.651 0.000 . . . . . . . 373 ASN CB . 50299 1 296 . 1 . 1 77 77 ASN N N 15 114.329 0.000 . . . . . . . 373 ASN N . 50299 1 297 . 1 . 1 78 78 GLY H H 1 8.988 0.000 . . . . . . . 374 GLY H . 50299 1 298 . 1 . 1 78 78 GLY N N 15 116.579 0.000 . . . . . . . 374 GLY N . 50299 1 299 . 1 . 1 79 79 ARG H H 1 7.595 0.000 . . . . . . . 375 ARG H . 50299 1 300 . 1 . 1 79 79 ARG HA H 1 4.223 0.000 . . . . . . . 375 ARG HA . 50299 1 301 . 1 . 1 79 79 ARG HB2 H 1 1.794 0.000 . . . . . . . 375 ARG HB2 . 50299 1 302 . 1 . 1 79 79 ARG HG2 H 1 1.558 0.000 . . . . . . . 375 ARG HG2 . 50299 1 303 . 1 . 1 79 79 ARG CA C 13 49.050 0.000 . . . . . . . 375 ARG CA . 50299 1 304 . 1 . 1 79 79 ARG CB C 13 24.887 0.000 . . . . . . . 375 ARG CB . 50299 1 305 . 1 . 1 79 79 ARG CG C 13 21.178 0.000 . . . . . . . 375 ARG CG . 50299 1 306 . 1 . 1 79 79 ARG N N 15 121.147 0.000 . . . . . . . 375 ARG N . 50299 1 307 . 1 . 1 80 80 TYR H H 1 8.366 0.000 . . . . . . . 376 TYR H . 50299 1 308 . 1 . 1 80 80 TYR HA H 1 5.017 0.000 . . . . . . . 376 TYR HA . 50299 1 309 . 1 . 1 80 80 TYR HB2 H 1 2.819 0.000 . . . . . . . 376 TYR HB2 . 50299 1 310 . 1 . 1 80 80 TYR HB3 H 1 2.773 0.000 . . . . . . . 376 TYR HB3 . 50299 1 311 . 1 . 1 80 80 TYR CA C 13 51.158 0.000 . . . . . . . 376 TYR CA . 50299 1 312 . 1 . 1 80 80 TYR CB C 13 32.678 0.007 . . . . . . . 376 TYR CB . 50299 1 313 . 1 . 1 80 80 TYR N N 15 121.948 0.000 . . . . . . . 376 TYR N . 50299 1 314 . 1 . 1 81 81 PHE H H 1 9.293 0.000 . . . . . . . 377 PHE H . 50299 1 315 . 1 . 1 81 81 PHE HB2 H 1 2.744 0.000 . . . . . . . 377 PHE HB2 . 50299 1 316 . 1 . 1 81 81 PHE HB3 H 1 2.614 0.000 . . . . . . . 377 PHE HB3 . 50299 1 317 . 1 . 1 81 81 PHE CB C 13 34.328 0.007 . . . . . . . 377 PHE CB . 50299 1 318 . 1 . 1 81 81 PHE N N 15 126.078 0.000 . . . . . . . 377 PHE N . 50299 1 319 . 1 . 1 82 82 GLY H H 1 8.721 0.000 . . . . . . . 378 GLY H . 50299 1 320 . 1 . 1 82 82 GLY HA2 H 1 3.654 0.000 . . . . . . . 378 GLY HA2 . 50299 1 321 . 1 . 1 82 82 GLY HA3 H 1 3.582 0.000 . . . . . . . 378 GLY HA3 . 50299 1 322 . 1 . 1 82 82 GLY CA C 13 40.282 0.029 . . . . . . . 378 GLY CA . 50299 1 323 . 1 . 1 82 82 GLY N N 15 116.335 0.000 . . . . . . . 378 GLY N . 50299 1 324 . 1 . 1 83 83 GLY H H 1 8.010 0.000 . . . . . . . 379 GLY H . 50299 1 325 . 1 . 1 83 83 GLY N N 15 107.007 0.000 . . . . . . . 379 GLY N . 50299 1 326 . 1 . 1 84 84 ARG H H 1 7.605 0.000 . . . . . . . 380 ARG H . 50299 1 327 . 1 . 1 84 84 ARG N N 15 121.123 0.000 . . . . . . . 380 ARG N . 50299 1 328 . 1 . 1 85 85 VAL H H 1 7.988 0.000 . . . . . . . 381 VAL H . 50299 1 329 . 1 . 1 85 85 VAL N N 15 120.525 0.000 . . . . . . . 381 VAL N . 50299 1 330 . 1 . 1 86 86 VAL H H 1 8.723 0.000 . . . . . . . 382 VAL H . 50299 1 331 . 1 . 1 86 86 VAL HG11 H 1 0.763 0.000 . . . . . . . 382 VAL QG1 . 50299 1 332 . 1 . 1 86 86 VAL HG12 H 1 0.763 0.000 . . . . . . . 382 VAL QG1 . 50299 1 333 . 1 . 1 86 86 VAL HG13 H 1 0.763 0.000 . . . . . . . 382 VAL QG1 . 50299 1 334 . 1 . 1 86 86 VAL HG21 H 1 0.857 0.001 . . . . . . . 382 VAL QG2 . 50299 1 335 . 1 . 1 86 86 VAL HG22 H 1 0.857 0.001 . . . . . . . 382 VAL QG2 . 50299 1 336 . 1 . 1 86 86 VAL HG23 H 1 0.857 0.001 . . . . . . . 382 VAL QG2 . 50299 1 337 . 1 . 1 86 86 VAL CG1 C 13 15.498 0.000 . . . . . . . 382 VAL CG1 . 50299 1 338 . 1 . 1 86 86 VAL CG2 C 13 17.599 0.000 . . . . . . . 382 VAL CG2 . 50299 1 339 . 1 . 1 86 86 VAL N N 15 131.935 0.000 . . . . . . . 382 VAL N . 50299 1 340 . 1 . 1 87 87 LYS H H 1 8.163 0.000 . . . . . . . 383 LYS H . 50299 1 341 . 1 . 1 87 87 LYS N N 15 124.656 0.000 . . . . . . . 383 LYS N . 50299 1 342 . 1 . 1 88 88 ALA H H 1 9.148 0.000 . . . . . . . 384 ALA H . 50299 1 343 . 1 . 1 88 88 ALA N N 15 129.336 0.000 . . . . . . . 384 ALA N . 50299 1 344 . 1 . 1 89 89 CYS H H 1 8.655 0.000 . . . . . . . 385 CYS H . 50299 1 345 . 1 . 1 89 89 CYS N N 15 117.192 0.000 . . . . . . . 385 CYS N . 50299 1 346 . 1 . 1 90 90 PHE H H 1 8.009 0.000 . . . . . . . 386 PHE H . 50299 1 347 . 1 . 1 90 90 PHE N N 15 118.230 0.000 . . . . . . . 386 PHE N . 50299 1 348 . 1 . 1 91 91 TYR H H 1 8.523 0.000 . . . . . . . 387 TYR H . 50299 1 349 . 1 . 1 91 91 TYR N N 15 120.384 0.000 . . . . . . . 387 TYR N . 50299 1 350 . 1 . 1 92 92 ASN H H 1 7.166 0.000 . . . . . . . 388 ASN H . 50299 1 351 . 1 . 1 92 92 ASN N N 15 125.082 0.000 . . . . . . . 388 ASN N . 50299 1 352 . 1 . 1 93 93 LEU H H 1 8.714 0.000 . . . . . . . 389 LEU H . 50299 1 353 . 1 . 1 93 93 LEU N N 15 129.402 0.000 . . . . . . . 389 LEU N . 50299 1 354 . 1 . 1 94 94 ASP H H 1 7.770 0.000 . . . . . . . 390 ASP H . 50299 1 355 . 1 . 1 94 94 ASP HA H 1 4.307 0.000 . . . . . . . 390 ASP HA . 50299 1 356 . 1 . 1 94 94 ASP CA C 13 51.297 0.000 . . . . . . . 390 ASP CA . 50299 1 357 . 1 . 1 94 94 ASP N N 15 118.751 0.000 . . . . . . . 390 ASP N . 50299 1 358 . 1 . 1 95 95 LYS H H 1 8.183 0.000 . . . . . . . 391 LYS H . 50299 1 359 . 1 . 1 95 95 LYS N N 15 118.154 0.000 . . . . . . . 391 LYS N . 50299 1 360 . 1 . 1 96 96 PHE H H 1 8.271 0.000 . . . . . . . 392 PHE H . 50299 1 361 . 1 . 1 96 96 PHE N N 15 119.654 0.000 . . . . . . . 392 PHE N . 50299 1 362 . 1 . 1 97 97 ARG H H 1 8.619 0.000 . . . . . . . 393 ARG H . 50299 1 363 . 1 . 1 97 97 ARG N N 15 118.518 0.000 . . . . . . . 393 ARG N . 50299 1 364 . 1 . 1 98 98 VAL H H 1 7.019 0.000 . . . . . . . 394 VAL H . 50299 1 365 . 1 . 1 98 98 VAL N N 15 109.424 0.000 . . . . . . . 394 VAL N . 50299 1 366 . 1 . 1 99 99 LEU H H 1 7.638 0.000 . . . . . . . 395 LEU H . 50299 1 367 . 1 . 1 99 99 LEU N N 15 117.868 0.000 . . . . . . . 395 LEU N . 50299 1 368 . 1 . 1 100 100 ASP H H 1 8.177 0.000 . . . . . . . 396 ASP H . 50299 1 369 . 1 . 1 100 100 ASP N N 15 120.621 0.000 . . . . . . . 396 ASP N . 50299 1 370 . 1 . 1 101 101 LEU H H 1 7.429 0.000 . . . . . . . 397 LEU H . 50299 1 371 . 1 . 1 101 101 LEU N N 15 121.083 0.000 . . . . . . . 397 LEU N . 50299 1 372 . 1 . 1 102 102 ALA H H 1 8.187 0.000 . . . . . . . 398 ALA H . 50299 1 373 . 1 . 1 102 102 ALA N N 15 121.699 0.000 . . . . . . . 398 ALA N . 50299 1 374 . 1 . 1 103 103 GLU H H 1 7.322 0.000 . . . . . . . 399 GLU H . 50299 1 375 . 1 . 1 103 103 GLU N N 15 118.382 0.000 . . . . . . . 399 GLU N . 50299 1 376 . 1 . 1 104 104 GLN H H 1 8.832 0.000 . . . . . . . 400 GLN H . 50299 1 377 . 1 . 1 104 104 GLN N N 15 123.674 0.000 . . . . . . . 400 GLN N . 50299 1 378 . 1 . 1 105 105 VAL H H 1 7.713 0.000 . . . . . . . 401 VAL H . 50299 1 379 . 1 . 1 105 105 VAL N N 15 123.976 0.000 . . . . . . . 401 VAL N . 50299 1 stop_ save_