data_26328 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 26328 _Entry.Title ; Backbone assignment of the N-terminal SH2 domain of PI3K ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2022-03-19 _Entry.Accession_date 2022-03-29 _Entry.Last_release_date 2022-03-29 _Entry.Original_release_date 2022-03-29 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.2.0.16 _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 Yuhi Hosoe . . . . 26328 2 Yohei Miyanoiri . . . 0000-0001-6889-5160 26328 3 Suyong Re . . . . 26328 4 Yuya Asahina . . . . 26328 5 Toru Kawakami . . . . 26328 6 Mataka Kuroda . . . . 26328 7 Kenji Mizuguchi . . . . 26328 8 Masayuki Oda . . . . 26328 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 26328 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 301 26328 '15N chemical shifts' 100 26328 '1H chemical shifts' 100 26328 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 . . 2023-06-05 . original BMRB . 26328 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 26329 'Backbone assignment of the N terminal SH2 domain of PI3K bound to CD28 derived phosphopeptide' 26328 PDB 5gji 'PI3K p85 N-terminal SH2 domain/CD28-derived peptide complex' 26328 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 26328 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 36282120 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Structural dynamics of the N-terminal SH2 domain of PI3K in its free and CD28-bound states ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'FEBS J.' _Citation.Journal_name_full . _Citation.Journal_volume 290 _Citation.Journal_issue 9 _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 2366 _Citation.Page_last 2378 _Citation.Year 2023 _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 Yuhi Hosoe Y. . . . 26328 1 2 Yohei Miyanoiri Y. . . . 26328 1 3 Suyong Re S. . . . 26328 1 4 Saki Ochi S. . . . 26328 1 5 Yuya Asahina Y. . . . 26328 1 6 Toru Kawakami T. . . . 26328 1 7 Masataka Kuroda M. . . . 26328 1 8 Kenji Mizuguchi K. . . . 26328 1 9 Masayuki Oda M. . . . 26328 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'conformational change; molecular dynamics; NMR; protein-protein interaction; structural dynamics' 26328 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 26328 _Assembly.ID 1 _Assembly.Name 'nSH2 of PI3K' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 1 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange yes _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 'nSH2 of PI3K' 1 $entity_1 . . yes native yes yes . . . 26328 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 5gji . . X-ray . . . 26328 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 26328 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'N-terminal SH2 domain of PI3K' _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 ; SNMSLQNAEWYWGDISREEV NEKLRDTADGTFLVRDASTK MHGDYTLTLRKGGNNKLIKI FHRDGKYGFSDPLTFSSVVE LINHYRNESLAQYNPKLDVK LLYPVSK ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states yes _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 107 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes PDB 5gji . nSH2 . . . . . . . . . . . . . . 26328 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'phosphoinositide 3-kinase' 26328 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 1 324 SER . 26328 1 2 325 ASN . 26328 1 3 326 MET . 26328 1 4 327 SER . 26328 1 5 328 LEU . 26328 1 6 329 GLN . 26328 1 7 330 ASN . 26328 1 8 331 ALA . 26328 1 9 332 GLU . 26328 1 10 333 TRP . 26328 1 11 334 TYR . 26328 1 12 335 TRP . 26328 1 13 336 GLY . 26328 1 14 337 ASP . 26328 1 15 338 ILE . 26328 1 16 339 SER . 26328 1 17 340 ARG . 26328 1 18 341 GLU . 26328 1 19 342 GLU . 26328 1 20 343 VAL . 26328 1 21 344 ASN . 26328 1 22 345 GLU . 26328 1 23 346 LYS . 26328 1 24 347 LEU . 26328 1 25 348 ARG . 26328 1 26 349 ASP . 26328 1 27 350 THR . 26328 1 28 351 ALA . 26328 1 29 352 ASP . 26328 1 30 353 GLY . 26328 1 31 354 THR . 26328 1 32 355 PHE . 26328 1 33 356 LEU . 26328 1 34 357 VAL . 26328 1 35 358 ARG . 26328 1 36 359 ASP . 26328 1 37 360 ALA . 26328 1 38 361 SER . 26328 1 39 362 THR . 26328 1 40 363 LYS . 26328 1 41 364 MET . 26328 1 42 365 HIS . 26328 1 43 366 GLY . 26328 1 44 367 ASP . 26328 1 45 368 TYR . 26328 1 46 369 THR . 26328 1 47 370 LEU . 26328 1 48 371 THR . 26328 1 49 372 LEU . 26328 1 50 373 ARG . 26328 1 51 374 LYS . 26328 1 52 375 GLY . 26328 1 53 376 GLY . 26328 1 54 377 ASN . 26328 1 55 378 ASN . 26328 1 56 379 LYS . 26328 1 57 380 LEU . 26328 1 58 381 ILE . 26328 1 59 382 LYS . 26328 1 60 383 ILE . 26328 1 61 384 PHE . 26328 1 62 385 HIS . 26328 1 63 386 ARG . 26328 1 64 387 ASP . 26328 1 65 388 GLY . 26328 1 66 389 LYS . 26328 1 67 390 TYR . 26328 1 68 391 GLY . 26328 1 69 392 PHE . 26328 1 70 393 SER . 26328 1 71 394 ASP . 26328 1 72 395 PRO . 26328 1 73 396 LEU . 26328 1 74 397 THR . 26328 1 75 398 PHE . 26328 1 76 399 SER . 26328 1 77 400 SER . 26328 1 78 401 VAL . 26328 1 79 402 VAL . 26328 1 80 403 GLU . 26328 1 81 404 LEU . 26328 1 82 405 ILE . 26328 1 83 406 ASN . 26328 1 84 407 HIS . 26328 1 85 408 TYR . 26328 1 86 409 ARG . 26328 1 87 410 ASN . 26328 1 88 411 GLU . 26328 1 89 412 SER . 26328 1 90 413 LEU . 26328 1 91 414 ALA . 26328 1 92 415 GLN . 26328 1 93 416 TYR . 26328 1 94 417 ASN . 26328 1 95 418 PRO . 26328 1 96 419 LYS . 26328 1 97 420 LEU . 26328 1 98 421 ASP . 26328 1 99 422 VAL . 26328 1 100 423 LYS . 26328 1 101 424 LEU . 26328 1 102 425 LEU . 26328 1 103 426 TYR . 26328 1 104 427 PRO . 26328 1 105 428 VAL . 26328 1 106 429 SER . 26328 1 107 430 LYS . 26328 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 . SER 1 1 26328 1 . ASN 2 2 26328 1 . MET 3 3 26328 1 . SER 4 4 26328 1 . LEU 5 5 26328 1 . GLN 6 6 26328 1 . ASN 7 7 26328 1 . ALA 8 8 26328 1 . GLU 9 9 26328 1 . TRP 10 10 26328 1 . TYR 11 11 26328 1 . TRP 12 12 26328 1 . GLY 13 13 26328 1 . ASP 14 14 26328 1 . ILE 15 15 26328 1 . SER 16 16 26328 1 . ARG 17 17 26328 1 . GLU 18 18 26328 1 . GLU 19 19 26328 1 . VAL 20 20 26328 1 . ASN 21 21 26328 1 . GLU 22 22 26328 1 . LYS 23 23 26328 1 . LEU 24 24 26328 1 . ARG 25 25 26328 1 . ASP 26 26 26328 1 . THR 27 27 26328 1 . ALA 28 28 26328 1 . ASP 29 29 26328 1 . GLY 30 30 26328 1 . THR 31 31 26328 1 . PHE 32 32 26328 1 . LEU 33 33 26328 1 . VAL 34 34 26328 1 . ARG 35 35 26328 1 . ASP 36 36 26328 1 . ALA 37 37 26328 1 . SER 38 38 26328 1 . THR 39 39 26328 1 . LYS 40 40 26328 1 . MET 41 41 26328 1 . HIS 42 42 26328 1 . GLY 43 43 26328 1 . ASP 44 44 26328 1 . TYR 45 45 26328 1 . THR 46 46 26328 1 . LEU 47 47 26328 1 . THR 48 48 26328 1 . LEU 49 49 26328 1 . ARG 50 50 26328 1 . LYS 51 51 26328 1 . GLY 52 52 26328 1 . GLY 53 53 26328 1 . ASN 54 54 26328 1 . ASN 55 55 26328 1 . LYS 56 56 26328 1 . LEU 57 57 26328 1 . ILE 58 58 26328 1 . LYS 59 59 26328 1 . ILE 60 60 26328 1 . PHE 61 61 26328 1 . HIS 62 62 26328 1 . ARG 63 63 26328 1 . ASP 64 64 26328 1 . GLY 65 65 26328 1 . LYS 66 66 26328 1 . TYR 67 67 26328 1 . GLY 68 68 26328 1 . PHE 69 69 26328 1 . SER 70 70 26328 1 . ASP 71 71 26328 1 . PRO 72 72 26328 1 . LEU 73 73 26328 1 . THR 74 74 26328 1 . PHE 75 75 26328 1 . SER 76 76 26328 1 . SER 77 77 26328 1 . VAL 78 78 26328 1 . VAL 79 79 26328 1 . GLU 80 80 26328 1 . LEU 81 81 26328 1 . ILE 82 82 26328 1 . ASN 83 83 26328 1 . HIS 84 84 26328 1 . TYR 85 85 26328 1 . ARG 86 86 26328 1 . ASN 87 87 26328 1 . GLU 88 88 26328 1 . SER 89 89 26328 1 . LEU 90 90 26328 1 . ALA 91 91 26328 1 . GLN 92 92 26328 1 . TYR 93 93 26328 1 . ASN 94 94 26328 1 . PRO 95 95 26328 1 . LYS 96 96 26328 1 . LEU 97 97 26328 1 . ASP 98 98 26328 1 . VAL 99 99 26328 1 . LYS 100 100 26328 1 . LEU 101 101 26328 1 . LEU 102 102 26328 1 . TYR 103 103 26328 1 . PRO 104 104 26328 1 . VAL 105 105 26328 1 . SER 106 106 26328 1 . LYS 107 107 26328 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 26328 _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 . . . . . . . . . . . . . 26328 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 26328 _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' . . 469008 . . K12 'BL21 (DE3)' . plasmid . . pGEX . . . 26328 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 26328 _Sample.ID 1 _Sample.Name '13C 15N sample' _Sample.Type solution _Sample.Sub_type . _Sample.Details '10 mM potassium phosphate buffer (pH 6.0), 10% (v/v) D2O and 0.01 % (w/v) sodium 2,2-dimethyl-2-silapentane-5-sulfonate' _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 'N-terminal SH2 domain of PI3K' '[U-99% 13C; U-99% 15N]' 1 $assembly_1 1 $entity_1 . protein . 0.1 0.3 mM . . . . 26328 1 2 'potassium phosphate' 'natural abundance' . . . . . buffer 10 . . mM . . . . 26328 1 3 'sodium 2,2-dimethyl-2-silapentane-5-sulfonate' 'natural abundance' . . . . . . 0.01 . . '% v/v' . . . . 26328 1 4 H2O 'natural abundance' . . . . . solvent 90 . . % . . . . 26328 1 5 D2O [U-2H] . . . . . solvent 10 . . % . . . . 26328 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 26328 _Sample_condition_list.ID 1 _Sample_condition_list.Name '13C,15N nSH2 of PI3K' _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' 10 . mM 26328 1 pH 6.0 . pH 26328 1 pressure 1 . atm 26328 1 temperature 298 . K 26328 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 26328 _Software.ID 1 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 26328 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 26328 _Software.ID 2 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 26328 2 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 26328 _Software.ID 3 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 26328 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 26328 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker Avance III HD 600' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III HD' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 26328 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 26328 1 2 '3D CBCA(CO)NH' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 26328 1 3 '3D HNCACB' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 26328 1 4 '3D HNCA' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 26328 1 5 '3D HN(CO)CA' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 26328 1 6 '3D HNCO' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 26328 1 stop_ save_ save_computing_platform_1 _Computing_platform.Sf_category computing_platform _Computing_platform.Sf_framecode computing_platform_1 _Computing_platform.Entry_ID 26328 _Computing_platform.ID 1 _Computing_platform.Name 'Open Science Grid' _Computing_platform.Reference_ID . _Computing_platform.Site 'Osaka Univ.' _Computing_platform.Site_reference_ID . _Computing_platform.Details . 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 26328 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name DSS _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 26328 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 26328 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 26328 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 26328 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'Backbone assignment of the N-terminal SH2 domain of PI3K' _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' 1 $sample_1 isotropic 26328 1 2 '3D CBCA(CO)NH' 1 $sample_1 isotropic 26328 1 3 '3D HNCACB' 1 $sample_1 isotropic 26328 1 4 '3D HNCA' 1 $sample_1 isotropic 26328 1 5 '3D HN(CO)CA' 1 $sample_1 isotropic 26328 1 6 '3D HNCO' 1 $sample_1 isotropic 26328 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 1 $software_1 . . 26328 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 1 1 SER CA C 13 58.418 0.064 . 1 . . . . . 324 S CA . 26328 1 2 . 1 . 1 1 1 SER CB C 13 64.083 0.069 . 1 . . . . . 324 S CB . 26328 1 3 . 1 . 1 2 2 ASN H H 1 8.689 0.008 . 1 . . . . . 325 N HN . 26328 1 4 . 1 . 1 2 2 ASN C C 13 175.503 0.023 . 1 . . . . . 325 N C . 26328 1 5 . 1 . 1 2 2 ASN CA C 13 53.551 0.054 . 1 . . . . . 325 N CA . 26328 1 6 . 1 . 1 2 2 ASN CB C 13 38.736 0.102 . 1 . . . . . 325 N CB . 26328 1 7 . 1 . 1 2 2 ASN N N 15 121.244 0.076 . 1 . . . . . 325 N N . 26328 1 8 . 1 . 1 3 3 MET H H 1 8.406 0.004 . 1 . . . . . 326 M HN . 26328 1 9 . 1 . 1 3 3 MET C C 13 176.151 0.009 . 1 . . . . . 326 M C . 26328 1 10 . 1 . 1 3 3 MET CA C 13 55.587 0.054 . 1 . . . . . 326 M CA . 26328 1 11 . 1 . 1 3 3 MET CB C 13 32.391 0.016 . 1 . . . . . 326 M CB . 26328 1 12 . 1 . 1 3 3 MET N N 15 121.374 0.065 . 1 . . . . . 326 M N . 26328 1 13 . 1 . 1 4 4 SER H H 1 8.200 0.002 . 1 . . . . . 327 S HN . 26328 1 14 . 1 . 1 4 4 SER C C 13 175.709 0.009 . 1 . . . . . 327 S C . 26328 1 15 . 1 . 1 4 4 SER CA C 13 58.396 0.049 . 1 . . . . . 327 S CA . 26328 1 16 . 1 . 1 4 4 SER CB C 13 63.872 0.053 . 1 . . . . . 327 S CB . 26328 1 17 . 1 . 1 4 4 SER N N 15 116.565 0.044 . 1 . . . . . 327 S N . 26328 1 18 . 1 . 1 5 5 LEU H H 1 8.317 0.006 . 1 . . . . . 328 L HN . 26328 1 19 . 1 . 1 5 5 LEU C C 13 177.246 0.010 . 1 . . . . . 328 L C . 26328 1 20 . 1 . 1 5 5 LEU CA C 13 57.066 0.069 . 1 . . . . . 328 L CA . 26328 1 21 . 1 . 1 5 5 LEU CB C 13 41.221 0.074 . 1 . . . . . 328 L CB . 26328 1 22 . 1 . 1 5 5 LEU N N 15 126.502 0.089 . 1 . . . . . 328 L N . 26328 1 23 . 1 . 1 6 6 GLN H H 1 7.799 0.004 . 1 . . . . . 329 Q HN . 26328 1 24 . 1 . 1 6 6 GLN C C 13 176.678 0.005 . 1 . . . . . 329 Q C . 26328 1 25 . 1 . 1 6 6 GLN CA C 13 58.418 0.050 . 1 . . . . . 329 Q CA . 26328 1 26 . 1 . 1 6 6 GLN CB C 13 28.173 0.117 . 1 . . . . . 329 Q CB . 26328 1 27 . 1 . 1 6 6 GLN N N 15 113.734 0.054 . 1 . . . . . 329 Q N . 26328 1 28 . 1 . 1 7 7 ASN H H 1 7.367 0.002 . 1 . . . . . 330 N HN . 26328 1 29 . 1 . 1 7 7 ASN C C 13 174.414 0.001 . 1 . . . . . 330 N C . 26328 1 30 . 1 . 1 7 7 ASN CA C 13 52.621 0.047 . 1 . . . . . 330 N CA . 26328 1 31 . 1 . 1 7 7 ASN CB C 13 39.356 0.076 . 1 . . . . . 330 N CB . 26328 1 32 . 1 . 1 7 7 ASN N N 15 113.913 0.066 . 1 . . . . . 330 N N . 26328 1 33 . 1 . 1 8 8 ALA H H 1 7.429 0.002 . 1 . . . . . 331 A HN . 26328 1 34 . 1 . 1 8 8 ALA C C 13 178.962 0.008 . 1 . . . . . 331 A C . 26328 1 35 . 1 . 1 8 8 ALA CA C 13 52.047 0.044 . 1 . . . . . 331 A CA . 26328 1 36 . 1 . 1 8 8 ALA CB C 13 17.353 0.087 . 1 . . . . . 331 A CB . 26328 1 37 . 1 . 1 8 8 ALA N N 15 125.081 0.055 . 1 . . . . . 331 A N . 26328 1 38 . 1 . 1 9 9 GLU H H 1 9.351 0.005 . 1 . . . . . 332 E HN . 26328 1 39 . 1 . 1 9 9 GLU C C 13 174.282 0.003 . 1 . . . . . 332 E C . 26328 1 40 . 1 . 1 9 9 GLU CA C 13 58.916 0.064 . 1 . . . . . 332 E CA . 26328 1 41 . 1 . 1 9 9 GLU CB C 13 28.794 0.095 . 1 . . . . . 332 E CB . 26328 1 42 . 1 . 1 9 9 GLU N N 15 124.456 0.040 . 1 . . . . . 332 E N . 26328 1 43 . 1 . 1 10 10 TRP H H 1 5.836 0.002 . 1 . . . . . 333 W HN . 26328 1 44 . 1 . 1 10 10 TRP HE1 H 1 11.108 0.003 . 1 . . . . . 333 W HE1 . 26328 1 45 . 1 . 1 10 10 TRP C C 13 176.193 0.004 . 1 . . . . . 333 W C . 26328 1 46 . 1 . 1 10 10 TRP CA C 13 52.958 0.059 . 1 . . . . . 333 W CA . 26328 1 47 . 1 . 1 10 10 TRP CB C 13 30.308 0.069 . 1 . . . . . 333 W CB . 26328 1 48 . 1 . 1 10 10 TRP N N 15 109.430 0.030 . 1 . . . . . 333 W N . 26328 1 49 . 1 . 1 10 10 TRP NE1 N 15 132.903 0.000 . 1 . . . . . 333 W NE1 . 26328 1 50 . 1 . 1 11 11 TYR H H 1 7.283 0.003 . 1 . . . . . 334 Y HN . 26328 1 51 . 1 . 1 11 11 TYR C C 13 174.987 0.002 . 1 . . . . . 334 Y C . 26328 1 52 . 1 . 1 11 11 TYR CA C 13 56.410 0.057 . 1 . . . . . 334 Y CA . 26328 1 53 . 1 . 1 11 11 TYR CB C 13 38.531 0.044 . 1 . . . . . 334 Y CB . 26328 1 54 . 1 . 1 11 11 TYR N N 15 123.092 0.038 . 1 . . . . . 334 Y N . 26328 1 55 . 1 . 1 12 12 TRP H H 1 8.796 0.003 . 1 . . . . . 335 W HN . 26328 1 56 . 1 . 1 12 12 TRP HE1 H 1 10.254 0.009 . 1 . . . . . 335 W HE1 . 26328 1 57 . 1 . 1 12 12 TRP C C 13 176.055 0.000 . 1 . . . . . 335 W C . 26328 1 58 . 1 . 1 12 12 TRP CA C 13 57.383 0.075 . 1 . . . . . 335 W CA . 26328 1 59 . 1 . 1 12 12 TRP CB C 13 30.148 0.100 . 1 . . . . . 335 W CB . 26328 1 60 . 1 . 1 12 12 TRP N N 15 127.174 0.046 . 1 . . . . . 335 W N . 26328 1 61 . 1 . 1 12 12 TRP NE1 N 15 129.562 0.000 . 1 . . . . . 335 W NE1 . 26328 1 62 . 1 . 1 13 13 GLY H H 1 5.430 0.005 . 1 . . . . . 336 G HN . 26328 1 63 . 1 . 1 13 13 GLY C C 13 174.316 0.016 . 1 . . . . . 336 G C . 26328 1 64 . 1 . 1 13 13 GLY CA C 13 47.822 0.070 . 1 . . . . . 336 G CA . 26328 1 65 . 1 . 1 13 13 GLY N N 15 105.638 0.062 . 1 . . . . . 336 G N . 26328 1 66 . 1 . 1 14 14 ASP H H 1 8.528 0.004 . 1 . . . . . 337 D HN . 26328 1 67 . 1 . 1 14 14 ASP C C 13 175.695 0.006 . 1 . . . . . 337 D C . 26328 1 68 . 1 . 1 14 14 ASP CA C 13 53.744 0.049 . 1 . . . . . 337 D CA . 26328 1 69 . 1 . 1 14 14 ASP CB C 13 39.878 0.059 . 1 . . . . . 337 D CB . 26328 1 70 . 1 . 1 14 14 ASP N N 15 126.601 0.069 . 1 . . . . . 337 D N . 26328 1 71 . 1 . 1 15 15 ILE H H 1 7.221 0.003 . 1 . . . . . 338 I HN . 26328 1 72 . 1 . 1 15 15 ILE C C 13 174.131 0.006 . 1 . . . . . 338 I C . 26328 1 73 . 1 . 1 15 15 ILE CA C 13 61.074 0.056 . 1 . . . . . 338 I CA . 26328 1 74 . 1 . 1 15 15 ILE CB C 13 39.798 0.029 . 1 . . . . . 338 I CB . 26328 1 75 . 1 . 1 15 15 ILE N N 15 118.196 0.037 . 1 . . . . . 338 I N . 26328 1 76 . 1 . 1 16 16 SER H H 1 8.536 0.004 . 1 . . . . . 339 S HN . 26328 1 77 . 1 . 1 16 16 SER C C 13 175.463 0.012 . 1 . . . . . 339 S C . 26328 1 78 . 1 . 1 16 16 SER CA C 13 57.834 0.049 . 1 . . . . . 339 S CA . 26328 1 79 . 1 . 1 16 16 SER CB C 13 66.282 0.074 . 1 . . . . . 339 S CB . 26328 1 80 . 1 . 1 16 16 SER N N 15 119.781 0.041 . 1 . . . . . 339 S N . 26328 1 81 . 1 . 1 17 17 ARG H H 1 9.001 0.002 . 1 . . . . . 340 R HN . 26328 1 82 . 1 . 1 17 17 ARG C C 13 178.713 0.013 . 1 . . . . . 340 R C . 26328 1 83 . 1 . 1 17 17 ARG CA C 13 59.820 0.041 . 1 . . . . . 340 R CA . 26328 1 84 . 1 . 1 17 17 ARG CB C 13 30.255 0.078 . 1 . . . . . 340 R CB . 26328 1 85 . 1 . 1 17 17 ARG N N 15 120.217 0.044 . 1 . . . . . 340 R N . 26328 1 86 . 1 . 1 18 18 GLU H H 1 8.806 0.003 . 1 . . . . . 341 E HN . 26328 1 87 . 1 . 1 18 18 GLU C C 13 179.302 0.005 . 1 . . . . . 341 E C . 26328 1 88 . 1 . 1 18 18 GLU CA C 13 60.577 0.052 . 1 . . . . . 341 E CA . 26328 1 89 . 1 . 1 18 18 GLU CB C 13 28.666 0.052 . 1 . . . . . 341 E CB . 26328 1 90 . 1 . 1 18 18 GLU N N 15 119.139 0.038 . 1 . . . . . 341 E N . 26328 1 91 . 1 . 1 19 19 GLU H H 1 7.854 0.004 . 1 . . . . . 342 E HN . 26328 1 92 . 1 . 1 19 19 GLU C C 13 179.600 0.019 . 1 . . . . . 342 E C . 26328 1 93 . 1 . 1 19 19 GLU CA C 13 59.361 0.059 . 1 . . . . . 342 E CA . 26328 1 94 . 1 . 1 19 19 GLU CB C 13 29.611 0.109 . 1 . . . . . 342 E CB . 26328 1 95 . 1 . 1 19 19 GLU N N 15 121.654 0.048 . 1 . . . . . 342 E N . 26328 1 96 . 1 . 1 20 20 VAL H H 1 8.013 0.002 . 1 . . . . . 343 V HN . 26328 1 97 . 1 . 1 20 20 VAL C C 13 177.108 0.028 . 1 . . . . . 343 V C . 26328 1 98 . 1 . 1 20 20 VAL CA C 13 67.419 0.049 . 1 . . . . . 343 V CA . 26328 1 99 . 1 . 1 20 20 VAL CB C 13 30.956 0.051 . 1 . . . . . 343 V CB . 26328 1 100 . 1 . 1 20 20 VAL N N 15 119.978 0.030 . 1 . . . . . 343 V N . 26328 1 101 . 1 . 1 21 21 ASN H H 1 7.849 0.002 . 1 . . . . . 344 N HN . 26328 1 102 . 1 . 1 21 21 ASN C C 13 178.447 0.010 . 1 . . . . . 344 N C . 26328 1 103 . 1 . 1 21 21 ASN CA C 13 55.849 0.054 . 1 . . . . . 344 N CA . 26328 1 104 . 1 . 1 21 21 ASN CB C 13 37.417 0.067 . 1 . . . . . 344 N CB . 26328 1 105 . 1 . 1 21 21 ASN N N 15 116.620 0.055 . 1 . . . . . 344 N N . 26328 1 106 . 1 . 1 22 22 GLU H H 1 7.533 0.003 . 1 . . . . . 345 E HN . 26328 1 107 . 1 . 1 22 22 GLU C C 13 178.575 0.038 . 1 . . . . . 345 E C . 26328 1 108 . 1 . 1 22 22 GLU CA C 13 58.943 0.082 . 1 . . . . . 345 E CA . 26328 1 109 . 1 . 1 22 22 GLU CB C 13 29.223 0.074 . 1 . . . . . 345 E CB . 26328 1 110 . 1 . 1 22 22 GLU N N 15 119.140 0.039 . 1 . . . . . 345 E N . 26328 1 111 . 1 . 1 23 23 LYS H H 1 7.652 0.003 . 1 . . . . . 346 K HN . 26328 1 112 . 1 . 1 23 23 LYS C C 13 177.470 0.022 . 1 . . . . . 346 K C . 26328 1 113 . 1 . 1 23 23 LYS CA C 13 58.269 0.057 . 1 . . . . . 346 K CA . 26328 1 114 . 1 . 1 23 23 LYS CB C 13 32.415 0.057 . 1 . . . . . 346 K CB . 26328 1 115 . 1 . 1 23 23 LYS N N 15 118.079 0.031 . 1 . . . . . 346 K N . 26328 1 116 . 1 . 1 24 24 LEU H H 1 7.449 0.001 . 1 . . . . . 347 L HN . 26328 1 117 . 1 . 1 24 24 LEU C C 13 178.238 0.018 . 1 . . . . . 347 L C . 26328 1 118 . 1 . 1 24 24 LEU CA C 13 54.392 0.066 . 1 . . . . . 347 L CA . 26328 1 119 . 1 . 1 24 24 LEU CB C 13 42.114 0.047 . 1 . . . . . 347 L CB . 26328 1 120 . 1 . 1 24 24 LEU N N 15 114.773 0.031 . 1 . . . . . 347 L N . 26328 1 121 . 1 . 1 25 25 ARG H H 1 7.173 0.002 . 1 . . . . . 348 R HN . 26328 1 122 . 1 . 1 25 25 ARG C C 13 176.195 0.005 . 1 . . . . . 348 R C . 26328 1 123 . 1 . 1 25 25 ARG CA C 13 58.718 0.091 . 1 . . . . . 348 R CA . 26328 1 124 . 1 . 1 25 25 ARG CB C 13 30.007 0.087 . 1 . . . . . 348 R CB . 26328 1 125 . 1 . 1 25 25 ARG N N 15 124.368 0.044 . 1 . . . . . 348 R N . 26328 1 126 . 1 . 1 26 26 ASP H H 1 8.057 0.004 . 1 . . . . . 349 D HN . 26328 1 127 . 1 . 1 26 26 ASP C C 13 175.449 0.034 . 1 . . . . . 349 D C . 26328 1 128 . 1 . 1 26 26 ASP CA C 13 56.386 0.090 . 1 . . . . . 349 D CA . 26328 1 129 . 1 . 1 26 26 ASP CB C 13 39.477 0.049 . 1 . . . . . 349 D CB . 26328 1 130 . 1 . 1 26 26 ASP N N 15 119.285 0.038 . 1 . . . . . 349 D N . 26328 1 131 . 1 . 1 27 27 THR H H 1 7.425 0.002 . 1 . . . . . 350 T HN . 26328 1 132 . 1 . 1 27 27 THR C C 13 176.206 0.004 . 1 . . . . . 350 T C . 26328 1 133 . 1 . 1 27 27 THR CA C 13 61.710 0.022 . 1 . . . . . 350 T CA . 26328 1 134 . 1 . 1 27 27 THR CB C 13 72.223 0.076 . 1 . . . . . 350 T CB . 26328 1 135 . 1 . 1 27 27 THR N N 15 108.135 0.047 . 1 . . . . . 350 T N . 26328 1 136 . 1 . 1 28 28 ALA H H 1 8.297 0.004 . 1 . . . . . 351 A HN . 26328 1 137 . 1 . 1 28 28 ALA C C 13 178.763 0.010 . 1 . . . . . 351 A C . 26328 1 138 . 1 . 1 28 28 ALA CA C 13 51.636 0.078 . 1 . . . . . 351 A CA . 26328 1 139 . 1 . 1 28 28 ALA CB C 13 20.258 0.098 . 1 . . . . . 351 A CB . 26328 1 140 . 1 . 1 28 28 ALA N N 15 122.138 0.048 . 1 . . . . . 351 A N . 26328 1 141 . 1 . 1 29 29 ASP H H 1 9.034 0.003 . 1 . . . . . 352 D HN . 26328 1 142 . 1 . 1 29 29 ASP C C 13 177.267 0.011 . 1 . . . . . 352 D C . 26328 1 143 . 1 . 1 29 29 ASP CA C 13 55.582 0.058 . 1 . . . . . 352 D CA . 26328 1 144 . 1 . 1 29 29 ASP CB C 13 40.160 0.066 . 1 . . . . . 352 D CB . 26328 1 145 . 1 . 1 29 29 ASP N N 15 122.620 0.042 . 1 . . . . . 352 D N . 26328 1 146 . 1 . 1 30 30 GLY H H 1 9.229 0.002 . 1 . . . . . 353 G HN . 26328 1 147 . 1 . 1 30 30 GLY C C 13 175.262 0.045 . 1 . . . . . 353 G C . 26328 1 148 . 1 . 1 30 30 GLY CA C 13 45.225 0.047 . 1 . . . . . 353 G CA . 26328 1 149 . 1 . 1 30 30 GLY N N 15 107.525 0.038 . 1 . . . . . 353 G N . 26328 1 150 . 1 . 1 31 31 THR H H 1 8.104 0.004 . 1 . . . . . 354 T HN . 26328 1 151 . 1 . 1 31 31 THR C C 13 174.456 0.006 . 1 . . . . . 354 T C . 26328 1 152 . 1 . 1 31 31 THR CA C 13 63.791 0.050 . 1 . . . . . 354 T CA . 26328 1 153 . 1 . 1 31 31 THR CB C 13 68.756 0.057 . 1 . . . . . 354 T CB . 26328 1 154 . 1 . 1 31 31 THR N N 15 122.556 0.045 . 1 . . . . . 354 T N . 26328 1 155 . 1 . 1 32 32 PHE H H 1 8.534 0.002 . 1 . . . . . 355 F HN . 26328 1 156 . 1 . 1 32 32 PHE C C 13 171.593 0.012 . 1 . . . . . 355 F C . 26328 1 157 . 1 . 1 32 32 PHE CA C 13 56.457 0.038 . 1 . . . . . 355 F CA . 26328 1 158 . 1 . 1 32 32 PHE CB C 13 44.180 0.056 . 1 . . . . . 355 F CB . 26328 1 159 . 1 . 1 32 32 PHE N N 15 122.106 0.044 . 1 . . . . . 355 F N . 26328 1 160 . 1 . 1 33 33 LEU H H 1 8.603 0.002 . 1 . . . . . 356 L HN . 26328 1 161 . 1 . 1 33 33 LEU C C 13 175.415 0.020 . 1 . . . . . 356 L C . 26328 1 162 . 1 . 1 33 33 LEU CA C 13 55.666 0.044 . 1 . . . . . 356 L CA . 26328 1 163 . 1 . 1 33 33 LEU CB C 13 44.658 0.097 . 1 . . . . . 356 L CB . 26328 1 164 . 1 . 1 33 33 LEU N N 15 113.046 0.036 . 1 . . . . . 356 L N . 26328 1 165 . 1 . 1 34 34 VAL H H 1 9.606 0.003 . 1 . . . . . 357 V HN . 26328 1 166 . 1 . 1 34 34 VAL C C 13 172.817 0.002 . 1 . . . . . 357 V C . 26328 1 167 . 1 . 1 34 34 VAL CA C 13 61.863 0.050 . 1 . . . . . 357 V CA . 26328 1 168 . 1 . 1 34 34 VAL CB C 13 35.321 0.071 . 1 . . . . . 357 V CB . 26328 1 169 . 1 . 1 34 34 VAL N N 15 122.138 0.047 . 1 . . . . . 357 V N . 26328 1 170 . 1 . 1 35 35 ARG H H 1 8.865 0.003 . 1 . . . . . 358 R HN . 26328 1 171 . 1 . 1 35 35 ARG C C 13 174.465 0.007 . 1 . . . . . 358 R C . 26328 1 172 . 1 . 1 35 35 ARG CA C 13 53.354 0.073 . 1 . . . . . 358 R CA . 26328 1 173 . 1 . 1 35 35 ARG CB C 13 34.512 0.040 . 1 . . . . . 358 R CB . 26328 1 174 . 1 . 1 35 35 ARG N N 15 123.647 0.042 . 1 . . . . . 358 R N . 26328 1 175 . 1 . 1 36 36 ASP H H 1 8.967 0.002 . 1 . . . . . 359 D HN . 26328 1 176 . 1 . 1 36 36 ASP C C 13 176.596 0.008 . 1 . . . . . 359 D C . 26328 1 177 . 1 . 1 36 36 ASP CA C 13 55.725 0.052 . 1 . . . . . 359 D CA . 26328 1 178 . 1 . 1 36 36 ASP CB C 13 40.494 0.067 . 1 . . . . . 359 D CB . 26328 1 179 . 1 . 1 36 36 ASP N N 15 123.525 0.034 . 1 . . . . . 359 D N . 26328 1 180 . 1 . 1 37 37 ALA H H 1 7.827 0.014 . 1 . . . . . 360 A HN . 26328 1 181 . 1 . 1 37 37 ALA C C 13 178.865 0.000 . 1 . . . . . 360 A C . 26328 1 182 . 1 . 1 37 37 ALA CA C 13 52.131 0.036 . 1 . . . . . 360 A CA . 26328 1 183 . 1 . 1 37 37 ALA CB C 13 20.389 0.000 . 1 . . . . . 360 A CB . 26328 1 184 . 1 . 1 37 37 ALA N N 15 124.450 0.063 . 1 . . . . . 360 A N . 26328 1 185 . 1 . 1 38 38 SER C C 13 175.371 0.038 . 1 . . . . . 361 S C . 26328 1 186 . 1 . 1 38 38 SER CA C 13 60.435 0.061 . 1 . . . . . 361 S CA . 26328 1 187 . 1 . 1 38 38 SER CB C 13 63.105 0.072 . 1 . . . . . 361 S CB . 26328 1 188 . 1 . 1 39 39 THR H H 1 7.443 0.007 . 1 . . . . . 362 T HN . 26328 1 189 . 1 . 1 39 39 THR C C 13 175.139 0.000 . 1 . . . . . 362 T C . 26328 1 190 . 1 . 1 39 39 THR CA C 13 61.347 0.045 . 1 . . . . . 362 T CA . 26328 1 191 . 1 . 1 39 39 THR CB C 13 68.601 0.082 . 1 . . . . . 362 T CB . 26328 1 192 . 1 . 1 39 39 THR N N 15 112.345 0.071 . 1 . . . . . 362 T N . 26328 1 193 . 1 . 1 40 40 LYS H H 1 8.076 0.007 . 1 . . . . . 363 K HN . 26328 1 194 . 1 . 1 40 40 LYS C C 13 177.456 0.014 . 1 . . . . . 363 K C . 26328 1 195 . 1 . 1 40 40 LYS CA C 13 57.636 0.064 . 1 . . . . . 363 K CA . 26328 1 196 . 1 . 1 40 40 LYS CB C 13 31.631 0.061 . 1 . . . . . 363 K CB . 26328 1 197 . 1 . 1 40 40 LYS N N 15 120.763 0.048 . 1 . . . . . 363 K N . 26328 1 198 . 1 . 1 41 41 MET H H 1 8.115 0.006 . 1 . . . . . 364 M HN . 26328 1 199 . 1 . 1 41 41 MET C C 13 176.423 0.015 . 1 . . . . . 364 M C . 26328 1 200 . 1 . 1 41 41 MET CA C 13 56.474 0.033 . 1 . . . . . 364 M CA . 26328 1 201 . 1 . 1 41 41 MET CB C 13 32.209 0.005 . 1 . . . . . 364 M CB . 26328 1 202 . 1 . 1 41 41 MET N N 15 118.571 0.033 . 1 . . . . . 364 M N . 26328 1 203 . 1 . 1 42 42 HIS H H 1 8.368 0.011 . 1 . . . . . 365 H HN . 26328 1 204 . 1 . 1 42 42 HIS C C 13 175.263 0.021 . 1 . . . . . 365 H C . 26328 1 205 . 1 . 1 42 42 HIS CA C 13 55.829 0.041 . 1 . . . . . 365 H CA . 26328 1 206 . 1 . 1 42 42 HIS CB C 13 29.834 0.095 . 1 . . . . . 365 H CB . 26328 1 207 . 1 . 1 42 42 HIS N N 15 119.501 0.037 . 1 . . . . . 365 H N . 26328 1 208 . 1 . 1 43 43 GLY H H 1 8.171 0.016 . 1 . . . . . 366 G HN . 26328 1 209 . 1 . 1 43 43 GLY C C 13 172.020 0.010 . 1 . . . . . 366 G C . 26328 1 210 . 1 . 1 43 43 GLY CA C 13 45.537 0.049 . 1 . . . . . 366 G CA . 26328 1 211 . 1 . 1 43 43 GLY N N 15 110.196 0.080 . 1 . . . . . 366 G N . 26328 1 212 . 1 . 1 44 44 ASP H H 1 7.407 0.016 . 1 . . . . . 367 D HN . 26328 1 213 . 1 . 1 44 44 ASP C C 13 175.830 0.007 . 1 . . . . . 367 D C . 26328 1 214 . 1 . 1 44 44 ASP CA C 13 53.889 0.057 . 1 . . . . . 367 D CA . 26328 1 215 . 1 . 1 44 44 ASP CB C 13 42.469 0.026 . 1 . . . . . 367 D CB . 26328 1 216 . 1 . 1 44 44 ASP N N 15 117.954 0.065 . 1 . . . . . 367 D N . 26328 1 217 . 1 . 1 45 45 TYR H H 1 8.641 0.003 . 1 . . . . . 368 Y HN . 26328 1 218 . 1 . 1 45 45 TYR C C 13 174.089 0.004 . 1 . . . . . 368 Y C . 26328 1 219 . 1 . 1 45 45 TYR CA C 13 57.322 0.062 . 1 . . . . . 368 Y CA . 26328 1 220 . 1 . 1 45 45 TYR CB C 13 43.299 0.035 . 1 . . . . . 368 Y CB . 26328 1 221 . 1 . 1 45 45 TYR N N 15 118.388 0.074 . 1 . . . . . 368 Y N . 26328 1 222 . 1 . 1 46 46 THR H H 1 9.446 0.002 . 1 . . . . . 369 T HN . 26328 1 223 . 1 . 1 46 46 THR C C 13 173.963 0.033 . 1 . . . . . 369 T C . 26328 1 224 . 1 . 1 46 46 THR CA C 13 62.602 0.052 . 1 . . . . . 369 T CA . 26328 1 225 . 1 . 1 46 46 THR CB C 13 71.470 0.036 . 1 . . . . . 369 T CB . 26328 1 226 . 1 . 1 46 46 THR N N 15 116.744 0.039 . 1 . . . . . 369 T N . 26328 1 227 . 1 . 1 47 47 LEU H H 1 9.412 0.003 . 1 . . . . . 370 L HN . 26328 1 228 . 1 . 1 47 47 LEU C C 13 174.562 0.013 . 1 . . . . . 370 L C . 26328 1 229 . 1 . 1 47 47 LEU CA C 13 54.279 0.048 . 1 . . . . . 370 L CA . 26328 1 230 . 1 . 1 47 47 LEU CB C 13 43.534 0.042 . 1 . . . . . 370 L CB . 26328 1 231 . 1 . 1 47 47 LEU N N 15 132.401 0.038 . 1 . . . . . 370 L N . 26328 1 232 . 1 . 1 48 48 THR H H 1 9.034 0.003 . 1 . . . . . 371 T HN . 26328 1 233 . 1 . 1 48 48 THR C C 13 171.617 0.023 . 1 . . . . . 371 T C . 26328 1 234 . 1 . 1 48 48 THR CA C 13 61.813 0.057 . 1 . . . . . 371 T CA . 26328 1 235 . 1 . 1 48 48 THR CB C 13 69.409 0.015 . 1 . . . . . 371 T CB . 26328 1 236 . 1 . 1 48 48 THR N N 15 123.018 0.049 . 1 . . . . . 371 T N . 26328 1 237 . 1 . 1 49 49 LEU H H 1 9.078 0.002 . 1 . . . . . 372 L HN . 26328 1 238 . 1 . 1 49 49 LEU C C 13 174.123 0.019 . 1 . . . . . 372 L C . 26328 1 239 . 1 . 1 49 49 LEU CA C 13 52.509 0.043 . 1 . . . . . 372 L CA . 26328 1 240 . 1 . 1 49 49 LEU CB C 13 47.468 0.064 . 1 . . . . . 372 L CB . 26328 1 241 . 1 . 1 49 49 LEU N N 15 126.687 0.063 . 1 . . . . . 372 L N . 26328 1 242 . 1 . 1 50 50 ARG H H 1 8.943 0.003 . 1 . . . . . 373 R HN . 26328 1 243 . 1 . 1 50 50 ARG C C 13 175.626 0.012 . 1 . . . . . 373 R C . 26328 1 244 . 1 . 1 50 50 ARG CA C 13 53.942 0.041 . 1 . . . . . 373 R CA . 26328 1 245 . 1 . 1 50 50 ARG CB C 13 33.310 0.068 . 1 . . . . . 373 R CB . 26328 1 246 . 1 . 1 50 50 ARG N N 15 126.593 0.071 . 1 . . . . . 373 R N . 26328 1 247 . 1 . 1 51 51 LYS H H 1 9.027 0.002 . 1 . . . . . 374 K HN . 26328 1 248 . 1 . 1 51 51 LYS C C 13 176.652 0.008 . 1 . . . . . 374 K C . 26328 1 249 . 1 . 1 51 51 LYS CA C 13 56.149 0.044 . 1 . . . . . 374 K CA . 26328 1 250 . 1 . 1 51 51 LYS CB C 13 34.725 0.083 . 1 . . . . . 374 K CB . 26328 1 251 . 1 . 1 51 51 LYS N N 15 127.019 0.045 . 1 . . . . . 374 K N . 26328 1 252 . 1 . 1 52 52 GLY H H 1 10.456 0.004 . 1 . . . . . 375 G HN . 26328 1 253 . 1 . 1 52 52 GLY C C 13 176.302 0.025 . 1 . . . . . 375 G C . 26328 1 254 . 1 . 1 52 52 GLY CA C 13 46.995 0.044 . 1 . . . . . 375 G CA . 26328 1 255 . 1 . 1 52 52 GLY N N 15 121.200 0.046 . 1 . . . . . 375 G N . 26328 1 256 . 1 . 1 53 53 GLY H H 1 8.866 0.003 . 1 . . . . . 376 G HN . 26328 1 257 . 1 . 1 53 53 GLY C C 13 172.288 0.024 . 1 . . . . . 376 G C . 26328 1 258 . 1 . 1 53 53 GLY CA C 13 45.295 0.044 . 1 . . . . . 376 G CA . 26328 1 259 . 1 . 1 53 53 GLY N N 15 105.605 0.034 . 1 . . . . . 376 G N . 26328 1 260 . 1 . 1 54 54 ASN H H 1 7.433 0.002 . 1 . . . . . 377 N HN . 26328 1 261 . 1 . 1 54 54 ASN C C 13 172.465 0.048 . 1 . . . . . 377 N C . 26328 1 262 . 1 . 1 54 54 ASN CA C 13 51.437 0.061 . 1 . . . . . 377 N CA . 26328 1 263 . 1 . 1 54 54 ASN CB C 13 42.941 0.070 . 1 . . . . . 377 N CB . 26328 1 264 . 1 . 1 54 54 ASN N N 15 115.793 0.032 . 1 . . . . . 377 N N . 26328 1 265 . 1 . 1 55 55 ASN H H 1 8.691 0.004 . 1 . . . . . 378 N HN . 26328 1 266 . 1 . 1 55 55 ASN C C 13 174.622 0.006 . 1 . . . . . 378 N C . 26328 1 267 . 1 . 1 55 55 ASN CA C 13 52.059 0.065 . 1 . . . . . 378 N CA . 26328 1 268 . 1 . 1 55 55 ASN CB C 13 37.964 0.046 . 1 . . . . . 378 N CB . 26328 1 269 . 1 . 1 55 55 ASN N N 15 119.417 0.035 . 1 . . . . . 378 N N . 26328 1 270 . 1 . 1 56 56 LYS H H 1 9.569 0.002 . 1 . . . . . 379 K HN . 26328 1 271 . 1 . 1 56 56 LYS C C 13 174.445 0.039 . 1 . . . . . 379 K C . 26328 1 272 . 1 . 1 56 56 LYS CA C 13 53.728 0.064 . 1 . . . . . 379 K CA . 26328 1 273 . 1 . 1 56 56 LYS CB C 13 32.357 0.062 . 1 . . . . . 379 K CB . 26328 1 274 . 1 . 1 56 56 LYS N N 15 125.395 0.071 . 1 . . . . . 379 K N . 26328 1 275 . 1 . 1 57 57 LEU H H 1 8.553 0.003 . 1 . . . . . 380 L HN . 26328 1 276 . 1 . 1 57 57 LEU C C 13 176.671 0.013 . 1 . . . . . 380 L C . 26328 1 277 . 1 . 1 57 57 LEU CA C 13 55.443 0.066 . 1 . . . . . 380 L CA . 26328 1 278 . 1 . 1 57 57 LEU CB C 13 42.533 0.087 . 1 . . . . . 380 L CB . 26328 1 279 . 1 . 1 57 57 LEU N N 15 125.836 0.052 . 1 . . . . . 380 L N . 26328 1 280 . 1 . 1 58 58 ILE H H 1 9.412 0.004 . 1 . . . . . 381 I HN . 26328 1 281 . 1 . 1 58 58 ILE C C 13 174.693 0.017 . 1 . . . . . 381 I C . 26328 1 282 . 1 . 1 58 58 ILE CA C 13 60.751 0.053 . 1 . . . . . 381 I CA . 26328 1 283 . 1 . 1 58 58 ILE CB C 13 40.719 0.036 . 1 . . . . . 381 I CB . 26328 1 284 . 1 . 1 58 58 ILE N N 15 126.204 0.069 . 1 . . . . . 381 I N . 26328 1 285 . 1 . 1 59 59 LYS H H 1 8.445 0.003 . 1 . . . . . 382 K HN . 26328 1 286 . 1 . 1 59 59 LYS C C 13 175.356 0.017 . 1 . . . . . 382 K C . 26328 1 287 . 1 . 1 59 59 LYS CA C 13 57.541 0.055 . 1 . . . . . 382 K CA . 26328 1 288 . 1 . 1 59 59 LYS CB C 13 32.637 0.055 . 1 . . . . . 382 K CB . 26328 1 289 . 1 . 1 59 59 LYS N N 15 128.666 0.039 . 1 . . . . . 382 K N . 26328 1 290 . 1 . 1 60 60 ILE H H 1 8.425 0.008 . 1 . . . . . 383 I HN . 26328 1 291 . 1 . 1 60 60 ILE C C 13 175.313 0.018 . 1 . . . . . 383 I C . 26328 1 292 . 1 . 1 60 60 ILE CA C 13 61.104 0.052 . 1 . . . . . 383 I CA . 26328 1 293 . 1 . 1 60 60 ILE CB C 13 39.117 0.053 . 1 . . . . . 383 I CB . 26328 1 294 . 1 . 1 60 60 ILE N N 15 122.443 0.060 . 1 . . . . . 383 I N . 26328 1 295 . 1 . 1 61 61 PHE H H 1 8.903 0.003 . 1 . . . . . 384 F HN . 26328 1 296 . 1 . 1 61 61 PHE C C 13 174.419 0.005 . 1 . . . . . 384 F C . 26328 1 297 . 1 . 1 61 61 PHE CA C 13 58.373 0.060 . 1 . . . . . 384 F CA . 26328 1 298 . 1 . 1 61 61 PHE CB C 13 41.896 0.043 . 1 . . . . . 384 F CB . 26328 1 299 . 1 . 1 61 61 PHE N N 15 126.928 0.072 . 1 . . . . . 384 F N . 26328 1 300 . 1 . 1 62 62 HIS H H 1 8.504 0.007 . 1 . . . . . 385 H HN . 26328 1 301 . 1 . 1 62 62 HIS C C 13 174.889 0.016 . 1 . . . . . 385 H C . 26328 1 302 . 1 . 1 62 62 HIS CA C 13 53.398 0.068 . 1 . . . . . 385 H CA . 26328 1 303 . 1 . 1 62 62 HIS CB C 13 32.545 0.089 . 1 . . . . . 385 H CB . 26328 1 304 . 1 . 1 62 62 HIS N N 15 117.933 0.049 . 1 . . . . . 385 H N . 26328 1 305 . 1 . 1 63 63 ARG H H 1 8.211 0.004 . 1 . . . . . 386 R HN . 26328 1 306 . 1 . 1 63 63 ARG C C 13 175.491 0.007 . 1 . . . . . 386 R C . 26328 1 307 . 1 . 1 63 63 ARG CA C 13 56.670 0.049 . 1 . . . . . 386 R CA . 26328 1 308 . 1 . 1 63 63 ARG CB C 13 33.549 0.074 . 1 . . . . . 386 R CB . 26328 1 309 . 1 . 1 63 63 ARG N N 15 126.329 0.073 . 1 . . . . . 386 R N . 26328 1 310 . 1 . 1 64 64 ASP H H 1 9.193 0.006 . 1 . . . . . 387 D HN . 26328 1 311 . 1 . 1 64 64 ASP C C 13 175.304 0.013 . 1 . . . . . 387 D C . 26328 1 312 . 1 . 1 64 64 ASP CA C 13 55.401 0.081 . 1 . . . . . 387 D CA . 26328 1 313 . 1 . 1 64 64 ASP CB C 13 39.973 0.057 . 1 . . . . . 387 D CB . 26328 1 314 . 1 . 1 64 64 ASP N N 15 126.236 0.060 . 1 . . . . . 387 D N . 26328 1 315 . 1 . 1 65 65 GLY H H 1 8.550 0.001 . 1 . . . . . 388 G HN . 26328 1 316 . 1 . 1 65 65 GLY C C 13 173.387 0.007 . 1 . . . . . 388 G C . 26328 1 317 . 1 . 1 65 65 GLY CA C 13 45.604 0.053 . 1 . . . . . 388 G CA . 26328 1 318 . 1 . 1 65 65 GLY N N 15 104.557 0.043 . 1 . . . . . 388 G N . 26328 1 319 . 1 . 1 66 66 LYS H H 1 7.490 0.006 . 1 . . . . . 389 K HN . 26328 1 320 . 1 . 1 66 66 LYS C C 13 174.894 0.002 . 1 . . . . . 389 K C . 26328 1 321 . 1 . 1 66 66 LYS CA C 13 53.338 0.068 . 1 . . . . . 389 K CA . 26328 1 322 . 1 . 1 66 66 LYS CB C 13 36.488 0.052 . 1 . . . . . 389 K CB . 26328 1 323 . 1 . 1 66 66 LYS N N 15 118.753 0.061 . 1 . . . . . 389 K N . 26328 1 324 . 1 . 1 67 67 TYR H H 1 9.214 0.007 . 1 . . . . . 390 Y HN . 26328 1 325 . 1 . 1 67 67 TYR C C 13 176.227 0.005 . 1 . . . . . 390 Y C . 26328 1 326 . 1 . 1 67 67 TYR CA C 13 56.347 0.059 . 1 . . . . . 390 Y CA . 26328 1 327 . 1 . 1 67 67 TYR CB C 13 43.403 0.041 . 1 . . . . . 390 Y CB . 26328 1 328 . 1 . 1 67 67 TYR N N 15 116.038 0.051 . 1 . . . . . 390 Y N . 26328 1 329 . 1 . 1 68 68 GLY H H 1 8.300 0.002 . 1 . . . . . 391 G HN . 26328 1 330 . 1 . 1 68 68 GLY C C 13 171.251 0.007 . 1 . . . . . 391 G C . 26328 1 331 . 1 . 1 68 68 GLY CA C 13 45.837 0.057 . 1 . . . . . 391 G CA . 26328 1 332 . 1 . 1 68 68 GLY N N 15 104.212 0.031 . 1 . . . . . 391 G N . 26328 1 333 . 1 . 1 69 69 PHE H H 1 9.257 0.006 . 1 . . . . . 392 F HN . 26328 1 334 . 1 . 1 69 69 PHE C C 13 176.468 0.008 . 1 . . . . . 392 F C . 26328 1 335 . 1 . 1 69 69 PHE CA C 13 56.613 0.082 . 1 . . . . . 392 F CA . 26328 1 336 . 1 . 1 69 69 PHE CB C 13 39.914 0.054 . 1 . . . . . 392 F CB . 26328 1 337 . 1 . 1 69 69 PHE N N 15 118.543 0.031 . 1 . . . . . 392 F N . 26328 1 338 . 1 . 1 70 70 SER H H 1 7.712 0.002 . 1 . . . . . 393 S HN . 26328 1 339 . 1 . 1 70 70 SER C C 13 171.716 0.003 . 1 . . . . . 393 S C . 26328 1 340 . 1 . 1 70 70 SER CA C 13 56.793 0.110 . 1 . . . . . 393 S CA . 26328 1 341 . 1 . 1 70 70 SER CB C 13 64.564 0.072 . 1 . . . . . 393 S CB . 26328 1 342 . 1 . 1 70 70 SER N N 15 109.382 0.041 . 1 . . . . . 393 S N . 26328 1 343 . 1 . 1 71 71 ASP H H 1 8.249 0.003 . 1 . . . . . 394 D HN . 26328 1 344 . 1 . 1 71 71 ASP C C 13 175.214 0.000 . 1 . . . . . 394 D C . 26328 1 345 . 1 . 1 71 71 ASP CA C 13 53.876 0.042 . 1 . . . . . 394 D CA . 26328 1 346 . 1 . 1 71 71 ASP CB C 13 40.798 0.000 . 1 . . . . . 394 D CB . 26328 1 347 . 1 . 1 71 71 ASP N N 15 120.025 0.029 . 1 . . . . . 394 D N . 26328 1 348 . 1 . 1 72 72 PRO C C 13 175.156 0.005 . 1 . . . . . 395 P C . 26328 1 349 . 1 . 1 72 72 PRO CA C 13 61.820 0.047 . 1 . . . . . 395 P CA . 26328 1 350 . 1 . 1 72 72 PRO CB C 13 33.853 0.085 . 1 . . . . . 395 P CB . 26328 1 351 . 1 . 1 73 73 LEU H H 1 8.786 0.007 . 1 . . . . . 396 L HN . 26328 1 352 . 1 . 1 73 73 LEU C C 13 177.921 0.005 . 1 . . . . . 396 L C . 26328 1 353 . 1 . 1 73 73 LEU CA C 13 54.958 0.062 . 1 . . . . . 396 L CA . 26328 1 354 . 1 . 1 73 73 LEU CB C 13 40.308 0.049 . 1 . . . . . 396 L CB . 26328 1 355 . 1 . 1 73 73 LEU N N 15 124.258 0.042 . 1 . . . . . 396 L N . 26328 1 356 . 1 . 1 74 74 THR H H 1 7.914 0.002 . 1 . . . . . 397 T HN . 26328 1 357 . 1 . 1 74 74 THR C C 13 175.002 0.010 . 1 . . . . . 397 T C . 26328 1 358 . 1 . 1 74 74 THR CA C 13 62.196 0.061 . 1 . . . . . 397 T CA . 26328 1 359 . 1 . 1 74 74 THR CB C 13 70.542 0.080 . 1 . . . . . 397 T CB . 26328 1 360 . 1 . 1 74 74 THR N N 15 111.237 0.071 . 1 . . . . . 397 T N . 26328 1 361 . 1 . 1 75 75 PHE H H 1 8.755 0.003 . 1 . . . . . 398 F HN . 26328 1 362 . 1 . 1 75 75 PHE C C 13 177.091 0.017 . 1 . . . . . 398 F C . 26328 1 363 . 1 . 1 75 75 PHE CA C 13 58.824 0.049 . 1 . . . . . 398 F CA . 26328 1 364 . 1 . 1 75 75 PHE CB C 13 40.597 0.064 . 1 . . . . . 398 F CB . 26328 1 365 . 1 . 1 75 75 PHE N N 15 121.487 0.039 . 1 . . . . . 398 F N . 26328 1 366 . 1 . 1 76 76 SER H H 1 9.677 0.003 . 1 . . . . . 399 S HN . 26328 1 367 . 1 . 1 76 76 SER C C 13 172.996 0.000 . 1 . . . . . 399 S C . 26328 1 368 . 1 . 1 76 76 SER CA C 13 60.258 0.051 . 1 . . . . . 399 S CA . 26328 1 369 . 1 . 1 76 76 SER CB C 13 64.108 0.031 . 1 . . . . . 399 S CB . 26328 1 370 . 1 . 1 76 76 SER N N 15 117.461 0.043 . 1 . . . . . 399 S N . 26328 1 371 . 1 . 1 77 77 SER H H 1 7.545 0.002 . 1 . . . . . 400 S HN . 26328 1 372 . 1 . 1 77 77 SER C C 13 173.522 0.014 . 1 . . . . . 400 S C . 26328 1 373 . 1 . 1 77 77 SER CA C 13 57.220 0.059 . 1 . . . . . 400 S CA . 26328 1 374 . 1 . 1 77 77 SER CB C 13 65.543 0.087 . 1 . . . . . 400 S CB . 26328 1 375 . 1 . 1 77 77 SER N N 15 110.450 0.037 . 1 . . . . . 400 S N . 26328 1 376 . 1 . 1 78 78 VAL H H 1 8.169 0.002 . 1 . . . . . 401 V HN . 26328 1 377 . 1 . 1 78 78 VAL C C 13 176.951 0.070 . 1 . . . . . 401 V C . 26328 1 378 . 1 . 1 78 78 VAL CA C 13 66.067 0.067 . 1 . . . . . 401 V CA . 26328 1 379 . 1 . 1 78 78 VAL CB C 13 31.419 0.085 . 1 . . . . . 401 V CB . 26328 1 380 . 1 . 1 78 78 VAL N N 15 121.631 0.036 . 1 . . . . . 401 V N . 26328 1 381 . 1 . 1 79 79 VAL H H 1 7.947 0.006 . 1 . . . . . 402 V HN . 26328 1 382 . 1 . 1 79 79 VAL C C 13 176.827 0.000 . 1 . . . . . 402 V C . 26328 1 383 . 1 . 1 79 79 VAL CA C 13 67.215 0.034 . 1 . . . . . 402 V CA . 26328 1 384 . 1 . 1 79 79 VAL CB C 13 32.036 0.094 . 1 . . . . . 402 V CB . 26328 1 385 . 1 . 1 79 79 VAL N N 15 118.961 0.045 . 1 . . . . . 402 V N . 26328 1 386 . 1 . 1 80 80 GLU H H 1 7.859 0.003 . 1 . . . . . 403 E HN . 26328 1 387 . 1 . 1 80 80 GLU C C 13 178.613 0.004 . 1 . . . . . 403 E C . 26328 1 388 . 1 . 1 80 80 GLU CA C 13 59.732 0.028 . 1 . . . . . 403 E CA . 26328 1 389 . 1 . 1 80 80 GLU CB C 13 30.901 0.079 . 1 . . . . . 403 E CB . 26328 1 390 . 1 . 1 80 80 GLU N N 15 118.594 0.036 . 1 . . . . . 403 E N . 26328 1 391 . 1 . 1 81 81 LEU H H 1 7.010 0.003 . 1 . . . . . 404 L HN . 26328 1 392 . 1 . 1 81 81 LEU C C 13 176.717 0.007 . 1 . . . . . 404 L C . 26328 1 393 . 1 . 1 81 81 LEU CA C 13 58.291 0.062 . 1 . . . . . 404 L CA . 26328 1 394 . 1 . 1 81 81 LEU CB C 13 42.142 0.042 . 1 . . . . . 404 L CB . 26328 1 395 . 1 . 1 81 81 LEU N N 15 121.448 0.045 . 1 . . . . . 404 L N . 26328 1 396 . 1 . 1 82 82 ILE H H 1 8.064 0.003 . 1 . . . . . 405 I HN . 26328 1 397 . 1 . 1 82 82 ILE C C 13 178.280 0.008 . 1 . . . . . 405 I C . 26328 1 398 . 1 . 1 82 82 ILE CA C 13 61.070 0.059 . 1 . . . . . 405 I CA . 26328 1 399 . 1 . 1 82 82 ILE CB C 13 34.667 0.054 . 1 . . . . . 405 I CB . 26328 1 400 . 1 . 1 82 82 ILE N N 15 119.126 0.061 . 1 . . . . . 405 I N . 26328 1 401 . 1 . 1 83 83 ASN H H 1 8.610 0.006 . 1 . . . . . 406 N HN . 26328 1 402 . 1 . 1 83 83 ASN C C 13 178.816 0.054 . 1 . . . . . 406 N C . 26328 1 403 . 1 . 1 83 83 ASN CA C 13 55.768 0.054 . 1 . . . . . 406 N CA . 26328 1 404 . 1 . 1 83 83 ASN CB C 13 37.145 0.081 . 1 . . . . . 406 N CB . 26328 1 405 . 1 . 1 83 83 ASN N N 15 116.245 0.049 . 1 . . . . . 406 N N . 26328 1 406 . 1 . 1 84 84 HIS H H 1 7.922 0.002 . 1 . . . . . 407 H HN . 26328 1 407 . 1 . 1 84 84 HIS C C 13 177.469 0.014 . 1 . . . . . 407 H C . 26328 1 408 . 1 . 1 84 84 HIS CA C 13 60.186 0.063 . 1 . . . . . 407 H CA . 26328 1 409 . 1 . 1 84 84 HIS CB C 13 29.388 0.126 . 1 . . . . . 407 H CB . 26328 1 410 . 1 . 1 84 84 HIS N N 15 119.793 0.073 . 1 . . . . . 407 H N . 26328 1 411 . 1 . 1 85 85 TYR H H 1 7.289 0.003 . 1 . . . . . 408 Y HN . 26328 1 412 . 1 . 1 85 85 TYR C C 13 174.667 0.007 . 1 . . . . . 408 Y C . 26328 1 413 . 1 . 1 85 85 TYR CA C 13 60.901 0.039 . 1 . . . . . 408 Y CA . 26328 1 414 . 1 . 1 85 85 TYR CB C 13 37.354 0.000 . 1 . . . . . 408 Y CB . 26328 1 415 . 1 . 1 85 85 TYR N N 15 115.940 0.037 . 1 . . . . . 408 Y N . 26328 1 416 . 1 . 1 86 86 ARG H H 1 7.568 0.008 . 1 . . . . . 409 R HN . 26328 1 417 . 1 . 1 86 86 ARG C C 13 177.187 0.053 . 1 . . . . . 409 R C . 26328 1 418 . 1 . 1 86 86 ARG CA C 13 57.825 0.054 . 1 . . . . . 409 R CA . 26328 1 419 . 1 . 1 86 86 ARG CB C 13 30.058 0.084 . 1 . . . . . 409 R CB . 26328 1 420 . 1 . 1 86 86 ARG N N 15 117.687 0.038 . 1 . . . . . 409 R N . 26328 1 421 . 1 . 1 87 87 ASN H H 1 7.109 0.004 . 1 . . . . . 410 N HN . 26328 1 422 . 1 . 1 87 87 ASN C C 13 174.238 0.034 . 1 . . . . . 410 N C . 26328 1 423 . 1 . 1 87 87 ASN CA C 13 53.509 0.012 . 1 . . . . . 410 N CA . 26328 1 424 . 1 . 1 87 87 ASN CB C 13 40.956 0.089 . 1 . . . . . 410 N CB . 26328 1 425 . 1 . 1 87 87 ASN N N 15 113.175 0.027 . 1 . . . . . 410 N N . 26328 1 426 . 1 . 1 88 88 GLU H H 1 7.583 0.007 . 1 . . . . . 411 E HN . 26328 1 427 . 1 . 1 88 88 GLU C C 13 173.500 0.009 . 1 . . . . . 411 E C . 26328 1 428 . 1 . 1 88 88 GLU CA C 13 54.904 0.093 . 1 . . . . . 411 E CA . 26328 1 429 . 1 . 1 88 88 GLU CB C 13 31.852 0.138 . 1 . . . . . 411 E CB . 26328 1 430 . 1 . 1 88 88 GLU N N 15 120.868 0.052 . 1 . . . . . 411 E N . 26328 1 431 . 1 . 1 89 89 SER H H 1 8.412 0.006 . 1 . . . . . 412 S HN . 26328 1 432 . 1 . 1 89 89 SER C C 13 176.331 0.009 . 1 . . . . . 412 S C . 26328 1 433 . 1 . 1 89 89 SER CA C 13 57.935 0.056 . 1 . . . . . 412 S CA . 26328 1 434 . 1 . 1 89 89 SER CB C 13 63.582 0.000 . 1 . . . . . 412 S CB . 26328 1 435 . 1 . 1 89 89 SER N N 15 113.441 0.095 . 1 . . . . . 412 S N . 26328 1 436 . 1 . 1 90 90 LEU CA C 13 57.870 0.065 . 1 . . . . . 413 L CA . 26328 1 437 . 1 . 1 91 91 ALA H H 1 8.453 0.004 . 1 . . . . . 414 A HN . 26328 1 438 . 1 . 1 91 91 ALA C C 13 178.741 0.023 . 1 . . . . . 414 A C . 26328 1 439 . 1 . 1 91 91 ALA CA C 13 53.694 0.061 . 1 . . . . . 414 A CA . 26328 1 440 . 1 . 1 91 91 ALA CB C 13 17.979 0.063 . 1 . . . . . 414 A CB . 26328 1 441 . 1 . 1 91 91 ALA N N 15 123.143 0.069 . 1 . . . . . 414 A N . 26328 1 442 . 1 . 1 92 92 GLN H H 1 7.838 0.004 . 1 . . . . . 415 Q HN . 26328 1 443 . 1 . 1 92 92 GLN C C 13 176.880 0.030 . 1 . . . . . 415 Q C . 26328 1 444 . 1 . 1 92 92 GLN CA C 13 57.817 0.073 . 1 . . . . . 415 Q CA . 26328 1 445 . 1 . 1 92 92 GLN CB C 13 29.033 0.074 . 1 . . . . . 415 Q CB . 26328 1 446 . 1 . 1 92 92 GLN N N 15 114.409 0.033 . 1 . . . . . 415 Q N . 26328 1 447 . 1 . 1 93 93 TYR H H 1 7.902 0.002 . 1 . . . . . 416 Y HN . 26328 1 448 . 1 . 1 93 93 TYR C C 13 175.343 0.006 . 1 . . . . . 416 Y C . 26328 1 449 . 1 . 1 93 93 TYR CA C 13 58.441 0.050 . 1 . . . . . 416 Y CA . 26328 1 450 . 1 . 1 93 93 TYR CB C 13 38.597 0.049 . 1 . . . . . 416 Y CB . 26328 1 451 . 1 . 1 93 93 TYR N N 15 119.986 0.069 . 1 . . . . . 416 Y N . 26328 1 452 . 1 . 1 94 94 ASN H H 1 7.911 0.003 . 1 . . . . . 417 N HN . 26328 1 453 . 1 . 1 94 94 ASN C C 13 173.489 0.000 . 1 . . . . . 417 N C . 26328 1 454 . 1 . 1 94 94 ASN CA C 13 50.328 0.024 . 1 . . . . . 417 N CA . 26328 1 455 . 1 . 1 94 94 ASN CB C 13 40.494 0.000 . 1 . . . . . 417 N CB . 26328 1 456 . 1 . 1 94 94 ASN N N 15 117.287 0.057 . 1 . . . . . 417 N N . 26328 1 457 . 1 . 1 98 98 ASP C C 13 174.530 0.000 . 1 . . . . . 421 D C . 26328 1 458 . 1 . 1 98 98 ASP CA C 13 52.987 0.027 . 1 . . . . . 421 D CA . 26328 1 459 . 1 . 1 98 98 ASP CB C 13 38.578 0.013 . 1 . . . . . 421 D CB . 26328 1 460 . 1 . 1 99 99 VAL H H 1 8.123 0.005 . 1 . . . . . 422 V HN . 26328 1 461 . 1 . 1 99 99 VAL C C 13 171.860 0.005 . 1 . . . . . 422 V C . 26328 1 462 . 1 . 1 99 99 VAL CA C 13 60.071 0.052 . 1 . . . . . 422 V CA . 26328 1 463 . 1 . 1 99 99 VAL CB C 13 34.617 0.050 . 1 . . . . . 422 V CB . 26328 1 464 . 1 . 1 99 99 VAL N N 15 123.333 0.087 . 1 . . . . . 422 V N . 26328 1 465 . 1 . 1 100 100 LYS H H 1 7.636 0.004 . 1 . . . . . 423 K HN . 26328 1 466 . 1 . 1 100 100 LYS C C 13 174.777 0.015 . 1 . . . . . 423 K C . 26328 1 467 . 1 . 1 100 100 LYS CA C 13 55.138 0.082 . 1 . . . . . 423 K CA . 26328 1 468 . 1 . 1 100 100 LYS CB C 13 35.129 0.109 . 1 . . . . . 423 K CB . 26328 1 469 . 1 . 1 100 100 LYS N N 15 124.017 0.054 . 1 . . . . . 423 K N . 26328 1 470 . 1 . 1 101 101 LEU H H 1 8.051 0.002 . 1 . . . . . 424 L HN . 26328 1 471 . 1 . 1 101 101 LEU C C 13 178.781 0.000 . 1 . . . . . 424 L C . 26328 1 472 . 1 . 1 101 101 LEU CA C 13 53.174 0.074 . 1 . . . . . 424 L CA . 26328 1 473 . 1 . 1 101 101 LEU CB C 13 37.448 0.108 . 1 . . . . . 424 L CB . 26328 1 474 . 1 . 1 101 101 LEU N N 15 116.859 0.094 . 1 . . . . . 424 L N . 26328 1 475 . 1 . 1 102 102 LEU H H 1 7.874 0.002 . 1 . . . . . 425 L HN . 26328 1 476 . 1 . 1 102 102 LEU C C 13 178.111 0.013 . 1 . . . . . 425 L C . 26328 1 477 . 1 . 1 102 102 LEU CA C 13 56.856 0.054 . 1 . . . . . 425 L CA . 26328 1 478 . 1 . 1 102 102 LEU CB C 13 44.759 0.068 . 1 . . . . . 425 L CB . 26328 1 479 . 1 . 1 102 102 LEU N N 15 124.663 0.028 . 1 . . . . . 425 L N . 26328 1 480 . 1 . 1 103 103 TYR H H 1 7.755 0.002 . 1 . . . . . 426 Y HN . 26328 1 481 . 1 . 1 103 103 TYR C C 13 171.765 0.000 . 1 . . . . . 426 Y C . 26328 1 482 . 1 . 1 103 103 TYR CA C 13 53.092 0.067 . 1 . . . . . 426 Y CA . 26328 1 483 . 1 . 1 103 103 TYR CB C 13 39.695 0.000 . 1 . . . . . 426 Y CB . 26328 1 484 . 1 . 1 103 103 TYR N N 15 116.926 0.044 . 1 . . . . . 426 Y N . 26328 1 485 . 1 . 1 104 104 PRO C C 13 177.874 0.009 . 1 . . . . . 427 P C . 26328 1 486 . 1 . 1 104 104 PRO CA C 13 61.931 0.044 . 1 . . . . . 427 P CA . 26328 1 487 . 1 . 1 104 104 PRO CB C 13 32.687 0.090 . 1 . . . . . 427 P CB . 26328 1 488 . 1 . 1 105 105 VAL H H 1 7.981 0.002 . 1 . . . . . 428 V HN . 26328 1 489 . 1 . 1 105 105 VAL C C 13 175.685 0.010 . 1 . . . . . 428 V C . 26328 1 490 . 1 . 1 105 105 VAL CA C 13 63.020 0.065 . 1 . . . . . 428 V CA . 26328 1 491 . 1 . 1 105 105 VAL CB C 13 30.956 0.054 . 1 . . . . . 428 V CB . 26328 1 492 . 1 . 1 105 105 VAL N N 15 125.509 0.052 . 1 . . . . . 428 V N . 26328 1 493 . 1 . 1 106 106 SER H H 1 8.358 0.004 . 1 . . . . . 429 S HN . 26328 1 494 . 1 . 1 106 106 SER C C 13 174.543 0.017 . 1 . . . . . 429 S C . 26328 1 495 . 1 . 1 106 106 SER CA C 13 58.563 0.046 . 1 . . . . . 429 S CA . 26328 1 496 . 1 . 1 106 106 SER CB C 13 64.750 0.080 . 1 . . . . . 429 S CB . 26328 1 497 . 1 . 1 106 106 SER N N 15 123.521 0.041 . 1 . . . . . 429 S N . 26328 1 498 . 1 . 1 107 107 LYS H H 1 8.169 0.003 . 1 . . . . . 430 K HN . 26328 1 499 . 1 . 1 107 107 LYS CA C 13 58.498 0.031 . 1 . . . . . 430 K CA . 26328 1 500 . 1 . 1 107 107 LYS CB C 13 32.630 0.000 . 1 . . . . . 430 K CB . 26328 1 501 . 1 . 1 107 107 LYS N N 15 130.661 0.090 . 1 . . . . . 430 K N . 26328 1 stop_ save_