data_54031 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 54031 _Entry.Title ; Assignments for the Doc2B C2B domain (aa265-412) bearing K316Q & K319Q mutations ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2026-09-23 _Entry.Accession_date 2026-09-23 _Entry.Last_release_date 2026-09-23 _Entry.Original_release_date 2026-09-23 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _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 ; 1H, 15N, Ca, Cb, and C assignments for Double C2-like domain-containing protein beta (Rattus norvegicus) C2B domain bearing K316Q and K319Q point mutations. ; _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 Cyrus Rastegar . T. . 0000-0001-8975-4084 54031 2 Julia Powell . . . 0009-0005-3453-2173 54031 3 Josep Rizo . . . 0000-0003-1773-8311 54031 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Rizo Group; UT Southwestern Medical Center' . 54031 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 54031 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 414 54031 '15N chemical shifts' 136 54031 '1H chemical shifts' 136 54031 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 . . 2026-11-03 . original BMRB . 54031 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 54032 'Assignments for the WT Doc2B C2A domain (aa125-255)' 54031 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 54031 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 42973246 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Cryo-EM and NMR Reveal a Membrane-Gated Doc2B-Munc13-1 Complex and a Helical Doc2B-SNARE-Binding Interface ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Adv. Sci. (Weinh)' _Citation.Journal_name_full 'Advanced science (Weinheim, Baden-Wurttemberg, Germany)' _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN 2198-3844 _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 e78011 _Citation.Page_last e78011 _Citation.Year 2026 _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 Cyrus Rastegar . T. . . 54031 1 2 Julia Powell . . . . 54031 1 3 Aleksandra Wosztyl . . . . 54031 1 4 Guillaume David . . . . 54031 1 5 Klaudia Jaczynska . . . . 54031 1 6 Xiao-chen Bai . . . . 54031 1 7 Yan Han . . . . 54031 1 8 Zhe Chen . . . . 54031 1 9 Josep Rizo . . . . 54031 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID BindCraft 54031 1 Doc2 54031 1 Munc13 54031 1 'Neurotransmitter release' 54031 1 SNAREs 54031 1 'Synaptic vesicle fusion' 54031 1 Synaptotagmin 54031 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 54031 _Assembly.ID 1 _Assembly.Name 'Doc2B monomer' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _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 . _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 C2B 1 $entity_1 . . yes native no no . . . 54031 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 54031 _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 ; GSEERGRILISLKYSSQKQG LLVGIVRCAHLAAMDANGYS DPYVKTYLKPDVDQKSQHKT AVKKKTLNPEFNEEFCYEIK HGDLAKKTLEVTVWDYDIGK SNDFIGGVVLGINAKGERLK HWFDCLKNKDKRIERWHTLT NEIPGAVLSD ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details ; Doc2B C2B Domain (aa265-412) from Rattus norvegicus; K316Q, K319Q mutation; Contains an N-terminal Gly-Ser leftover from thrombin cleavage. ; _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 150 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment 'C2B Domain' _Entity.Mutation 'K316Q K319Q' _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 17023.44 _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 Uniprot P70610 . Doc2B . . . . . . . . . . . . . . 54031 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Neurotransmitter Release; C2 Domain; calcium-binding' 54031 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 . GLY . 54031 1 2 . SER . 54031 1 3 265 GLU . 54031 1 4 266 GLU . 54031 1 5 267 ARG . 54031 1 6 268 GLY . 54031 1 7 269 ARG . 54031 1 8 270 ILE . 54031 1 9 271 LEU . 54031 1 10 272 ILE . 54031 1 11 273 SER . 54031 1 12 274 LEU . 54031 1 13 275 LYS . 54031 1 14 276 TYR . 54031 1 15 277 SER . 54031 1 16 278 SER . 54031 1 17 279 GLN . 54031 1 18 280 LYS . 54031 1 19 281 GLN . 54031 1 20 282 GLY . 54031 1 21 283 LEU . 54031 1 22 284 LEU . 54031 1 23 285 VAL . 54031 1 24 286 GLY . 54031 1 25 287 ILE . 54031 1 26 288 VAL . 54031 1 27 289 ARG . 54031 1 28 290 CYS . 54031 1 29 291 ALA . 54031 1 30 292 HIS . 54031 1 31 293 LEU . 54031 1 32 294 ALA . 54031 1 33 295 ALA . 54031 1 34 296 MET . 54031 1 35 297 ASP . 54031 1 36 298 ALA . 54031 1 37 299 ASN . 54031 1 38 300 GLY . 54031 1 39 301 TYR . 54031 1 40 302 SER . 54031 1 41 303 ASP . 54031 1 42 304 PRO . 54031 1 43 305 TYR . 54031 1 44 306 VAL . 54031 1 45 307 LYS . 54031 1 46 308 THR . 54031 1 47 309 TYR . 54031 1 48 310 LEU . 54031 1 49 311 LYS . 54031 1 50 312 PRO . 54031 1 51 313 ASP . 54031 1 52 314 VAL . 54031 1 53 315 ASP . 54031 1 54 316 GLN . 54031 1 55 317 LYS . 54031 1 56 318 SER . 54031 1 57 319 GLN . 54031 1 58 320 HIS . 54031 1 59 321 LYS . 54031 1 60 322 THR . 54031 1 61 323 ALA . 54031 1 62 324 VAL . 54031 1 63 325 LYS . 54031 1 64 326 LYS . 54031 1 65 327 LYS . 54031 1 66 328 THR . 54031 1 67 329 LEU . 54031 1 68 330 ASN . 54031 1 69 331 PRO . 54031 1 70 332 GLU . 54031 1 71 333 PHE . 54031 1 72 334 ASN . 54031 1 73 335 GLU . 54031 1 74 336 GLU . 54031 1 75 337 PHE . 54031 1 76 338 CYS . 54031 1 77 339 TYR . 54031 1 78 340 GLU . 54031 1 79 341 ILE . 54031 1 80 342 LYS . 54031 1 81 343 HIS . 54031 1 82 344 GLY . 54031 1 83 345 ASP . 54031 1 84 346 LEU . 54031 1 85 347 ALA . 54031 1 86 348 LYS . 54031 1 87 349 LYS . 54031 1 88 350 THR . 54031 1 89 351 LEU . 54031 1 90 352 GLU . 54031 1 91 353 VAL . 54031 1 92 354 THR . 54031 1 93 355 VAL . 54031 1 94 356 TRP . 54031 1 95 357 ASP . 54031 1 96 358 TYR . 54031 1 97 359 ASP . 54031 1 98 360 ILE . 54031 1 99 361 GLY . 54031 1 100 362 LYS . 54031 1 101 363 SER . 54031 1 102 364 ASN . 54031 1 103 365 ASP . 54031 1 104 366 PHE . 54031 1 105 367 ILE . 54031 1 106 368 GLY . 54031 1 107 369 GLY . 54031 1 108 370 VAL . 54031 1 109 371 VAL . 54031 1 110 372 LEU . 54031 1 111 373 GLY . 54031 1 112 374 ILE . 54031 1 113 375 ASN . 54031 1 114 376 ALA . 54031 1 115 377 LYS . 54031 1 116 378 GLY . 54031 1 117 379 GLU . 54031 1 118 380 ARG . 54031 1 119 381 LEU . 54031 1 120 382 LYS . 54031 1 121 383 HIS . 54031 1 122 384 TRP . 54031 1 123 385 PHE . 54031 1 124 386 ASP . 54031 1 125 387 CYS . 54031 1 126 388 LEU . 54031 1 127 389 LYS . 54031 1 128 390 ASN . 54031 1 129 391 LYS . 54031 1 130 392 ASP . 54031 1 131 393 LYS . 54031 1 132 394 ARG . 54031 1 133 395 ILE . 54031 1 134 396 GLU . 54031 1 135 397 ARG . 54031 1 136 398 TRP . 54031 1 137 399 HIS . 54031 1 138 400 THR . 54031 1 139 401 LEU . 54031 1 140 402 THR . 54031 1 141 403 ASN . 54031 1 142 404 GLU . 54031 1 143 405 ILE . 54031 1 144 406 PRO . 54031 1 145 407 GLY . 54031 1 146 408 ALA . 54031 1 147 409 VAL . 54031 1 148 410 LEU . 54031 1 149 411 SER . 54031 1 150 412 ASP . 54031 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 54031 1 . SER 2 2 54031 1 . GLU 3 3 54031 1 . GLU 4 4 54031 1 . ARG 5 5 54031 1 . GLY 6 6 54031 1 . ARG 7 7 54031 1 . ILE 8 8 54031 1 . LEU 9 9 54031 1 . ILE 10 10 54031 1 . SER 11 11 54031 1 . LEU 12 12 54031 1 . LYS 13 13 54031 1 . TYR 14 14 54031 1 . SER 15 15 54031 1 . SER 16 16 54031 1 . GLN 17 17 54031 1 . LYS 18 18 54031 1 . GLN 19 19 54031 1 . GLY 20 20 54031 1 . LEU 21 21 54031 1 . LEU 22 22 54031 1 . VAL 23 23 54031 1 . GLY 24 24 54031 1 . ILE 25 25 54031 1 . VAL 26 26 54031 1 . ARG 27 27 54031 1 . CYS 28 28 54031 1 . ALA 29 29 54031 1 . HIS 30 30 54031 1 . LEU 31 31 54031 1 . ALA 32 32 54031 1 . ALA 33 33 54031 1 . MET 34 34 54031 1 . ASP 35 35 54031 1 . ALA 36 36 54031 1 . ASN 37 37 54031 1 . GLY 38 38 54031 1 . TYR 39 39 54031 1 . SER 40 40 54031 1 . ASP 41 41 54031 1 . PRO 42 42 54031 1 . TYR 43 43 54031 1 . VAL 44 44 54031 1 . LYS 45 45 54031 1 . THR 46 46 54031 1 . TYR 47 47 54031 1 . LEU 48 48 54031 1 . LYS 49 49 54031 1 . PRO 50 50 54031 1 . ASP 51 51 54031 1 . VAL 52 52 54031 1 . ASP 53 53 54031 1 . GLN 54 54 54031 1 . LYS 55 55 54031 1 . SER 56 56 54031 1 . GLN 57 57 54031 1 . HIS 58 58 54031 1 . LYS 59 59 54031 1 . THR 60 60 54031 1 . ALA 61 61 54031 1 . VAL 62 62 54031 1 . LYS 63 63 54031 1 . LYS 64 64 54031 1 . LYS 65 65 54031 1 . THR 66 66 54031 1 . LEU 67 67 54031 1 . ASN 68 68 54031 1 . PRO 69 69 54031 1 . GLU 70 70 54031 1 . PHE 71 71 54031 1 . ASN 72 72 54031 1 . GLU 73 73 54031 1 . GLU 74 74 54031 1 . PHE 75 75 54031 1 . CYS 76 76 54031 1 . TYR 77 77 54031 1 . GLU 78 78 54031 1 . ILE 79 79 54031 1 . LYS 80 80 54031 1 . HIS 81 81 54031 1 . GLY 82 82 54031 1 . ASP 83 83 54031 1 . LEU 84 84 54031 1 . ALA 85 85 54031 1 . LYS 86 86 54031 1 . LYS 87 87 54031 1 . THR 88 88 54031 1 . LEU 89 89 54031 1 . GLU 90 90 54031 1 . VAL 91 91 54031 1 . THR 92 92 54031 1 . VAL 93 93 54031 1 . TRP 94 94 54031 1 . ASP 95 95 54031 1 . TYR 96 96 54031 1 . ASP 97 97 54031 1 . ILE 98 98 54031 1 . GLY 99 99 54031 1 . LYS 100 100 54031 1 . SER 101 101 54031 1 . ASN 102 102 54031 1 . ASP 103 103 54031 1 . PHE 104 104 54031 1 . ILE 105 105 54031 1 . GLY 106 106 54031 1 . GLY 107 107 54031 1 . VAL 108 108 54031 1 . VAL 109 109 54031 1 . LEU 110 110 54031 1 . GLY 111 111 54031 1 . ILE 112 112 54031 1 . ASN 113 113 54031 1 . ALA 114 114 54031 1 . LYS 115 115 54031 1 . GLY 116 116 54031 1 . GLU 117 117 54031 1 . ARG 118 118 54031 1 . LEU 119 119 54031 1 . LYS 120 120 54031 1 . HIS 121 121 54031 1 . TRP 122 122 54031 1 . PHE 123 123 54031 1 . ASP 124 124 54031 1 . CYS 125 125 54031 1 . LEU 126 126 54031 1 . LYS 127 127 54031 1 . ASN 128 128 54031 1 . LYS 129 129 54031 1 . ASP 130 130 54031 1 . LYS 131 131 54031 1 . ARG 132 132 54031 1 . ILE 133 133 54031 1 . GLU 134 134 54031 1 . ARG 135 135 54031 1 . TRP 136 136 54031 1 . HIS 137 137 54031 1 . THR 138 138 54031 1 . LEU 139 139 54031 1 . THR 140 140 54031 1 . ASN 141 141 54031 1 . GLU 142 142 54031 1 . ILE 143 143 54031 1 . PRO 144 144 54031 1 . GLY 145 145 54031 1 . ALA 146 146 54031 1 . VAL 147 147 54031 1 . LEU 148 148 54031 1 . SER 149 149 54031 1 . ASP 150 150 54031 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 54031 _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 . 10116 organism . 'Rattus norvegicus' Rat . . Eukaryota Metazoa Rattus norvegicus . . . . . . . . . . . Doc2b . 54031 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 54031 _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 BL21 DE3 . plasmid . . pGEX . . . 54031 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 54031 _Sample.ID 1 _Sample.Name '13C 15N C2B domain K316Q K319Q' _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 20 mM HEPES pH 7.4, 100 mM KCl, 1 mM EDTA, 1 mM TCEP, 1 mM antipain, 800 nM aprotinin, 20 mM leupeptin, and 7% D2O; 25 degrees Celcius; 600 Mhz. ; _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '93% H2O/7% 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 'Double C2-like domain-containing protein beta (Doc2B) C2B Domain Polybasic Mutant' '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 816 . . uM . . . . 54031 1 2 HEPES 'natural abundance' . . . . . . 20 . . mM . . . . 54031 1 3 'potassium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 54031 1 4 EDTA 'natural abundance' . . . . . . 1 . . mM . . . . 54031 1 5 TCEP 'natural abundance' . . . . . . 1 . . mM . . . . 54031 1 6 Aprotinin 'natural abundance' . . . . . . 800 . . nM . . . . 54031 1 7 Leupeptin 'natural abundance' . . . . . . 20 . . uM . . . . 54031 1 8 Antipain 'natural abundance' . . . . . . 1 . . uM . . . . 54031 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 54031 _Sample_condition_list.ID 1 _Sample_condition_list.Name sample_conditions_1 _Sample_condition_list.Details ; 20 mM HEPES pH 7.4, 100 mM KCl, 1 mM EDTA, 1 mM TCEP, 1 mM antipain, 800 nM aprotinin, 20 mM leupeptin, and 7% D2O; 25 degrees Celcius. ; 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' 120 . mM 54031 1 pH 7.4 . pH 54031 1 pressure 1 . atm 54031 1 temperature 298 . K 54031 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 54031 _Software.ID 1 _Software.Type . _Software.Name 'NMRFx Analyst' _Software.Version 11.4.40 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 54031 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 54031 _Software.ID 2 _Software.Type . _Software.Name NMRViewJ _Software.Version 8.0.a15 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 54031 2 'peak picking' . 54031 2 processing . 54031 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 54031 _Software.ID 3 _Software.Type . _Software.Name NMRDraw _Software.Version '5.2 Rev 2010.108.19.28' _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 54031 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 54031 _Software.ID 4 _Software.Type . _Software.Name VNMRj _Software.Version '4.2 Revision A' _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 54031 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 54031 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Varian/Agilent 600 Mhz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Agilent _NMR_spectrometer.Model DD2 _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 54031 _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 '1D 1H' yes no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 54031 1 2 '3D CBCACONH' yes no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 54031 1 3 '3D HNCACB' yes no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 54031 1 4 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 54031 1 5 '2D 1H-15N HSQC' yes no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 54031 1 stop_ loop_ _Experiment_file.Experiment_ID _Experiment_file.Experiment_name _Experiment_file.Name _Experiment_file.Type _Experiment_file.Content _Experiment_file.Directory_path _Experiment_file.Details _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 '1D 1H' 06032025Doc2bC2BKQKQ1d.fid.zip . 'Time-domain (raw spectral data)' . . 54031 1 2 '3D CBCACONH' 06032025Doc2bC2BKQKQCBCACONH.fid.zip . 'Time-domain (raw spectral data)' . . 54031 1 3 '3D HNCACB' 06032025Doc2bC2BKQKQHNCACB.fid.zip . 'Time-domain (raw spectral data)' . . 54031 1 4 '3D HNCO' 06032025Doc2bC2BKQKQHNCO.fid.zip . 'Time-domain (raw spectral data)' . . 54031 1 5 '2D 1H-15N HSQC' 06032025Doc2bC2BKQKQhs.fid.zip . 'Time-domain (raw spectral data)' . . 54031 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 54031 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name Reference _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 external indirect 0.251449530 . . . . . 54031 1 H 1 water protons . . . . ppm 4.762 internal direct 1 . . . . . 54031 1 N 15 DSS 'methyl protons' . . . . ppm 0 external indirect 0.101329118 . . . . . 54031 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 54031 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'C2B K316Q K319Q Assignments' _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 2 '3D CBCACONH' . . . 54031 1 3 '3D HNCACB' . . . 54031 1 4 '3D HNCO' . . . 54031 1 5 '2D 1H-15N HSQC' . . . 54031 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 . . 54031 1 2 $software_2 . . 54031 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 GLU H H 1 8.72829 . . . . . . . . 265 E H . 54031 1 2 . 1 . 1 3 3 GLU C C 13 175.88957 . . . . . . . . 265 E C . 54031 1 3 . 1 . 1 3 3 GLU CA C 13 56.23963 . . . . . . . . 265 E CA . 54031 1 4 . 1 . 1 3 3 GLU CB C 13 30.74882 . . . . . . . . 265 E CB . 54031 1 5 . 1 . 1 3 3 GLU N N 15 122.9842 . . . . . . . . 265 E N . 54031 1 6 . 1 . 1 4 4 GLU H H 1 8.36215 . . . . . . . . 266 E H . 54031 1 7 . 1 . 1 4 4 GLU C C 13 178.03006 . . . . . . . . 266 E C . 54031 1 8 . 1 . 1 4 4 GLU CA C 13 56.5779 . . . . . . . . 266 E CA . 54031 1 9 . 1 . 1 4 4 GLU CB C 13 30.39765 . . . . . . . . 266 E CB . 54031 1 10 . 1 . 1 4 4 GLU N N 15 121.243 . . . . . . . . 266 E N . 54031 1 11 . 1 . 1 5 5 ARG H H 1 8.58066 . . . . . . . . 267 R H . 54031 1 12 . 1 . 1 5 5 ARG C C 13 173.47968 . . . . . . . . 267 R C . 54031 1 13 . 1 . 1 5 5 ARG CA C 13 53.99833 . . . . . . . . 267 R CA . 54031 1 14 . 1 . 1 5 5 ARG CB C 13 31.9105 . . . . . . . . 267 R CB . 54031 1 15 . 1 . 1 5 5 ARG N N 15 121.79116 . . . . . . . . 267 R N . 54031 1 16 . 1 . 1 6 6 GLY H H 1 7.39 . . . . . . . . 268 G H . 54031 1 17 . 1 . 1 6 6 GLY C C 13 172.7065 . . . . . . . . 268 G C . 54031 1 18 . 1 . 1 6 6 GLY CA C 13 44.5747 . . . . . . . . 268 G CA . 54031 1 19 . 1 . 1 6 6 GLY N N 15 104.753 . . . . . . . . 268 G N . 54031 1 20 . 1 . 1 7 7 ARG H H 1 8.78208 . . . . . . . . 269 R H . 54031 1 21 . 1 . 1 7 7 ARG C C 13 175.28249 . . . . . . . . 269 R C . 54031 1 22 . 1 . 1 7 7 ARG CA C 13 54.30075 . . . . . . . . 269 R CA . 54031 1 23 . 1 . 1 7 7 ARG CB C 13 35.01522 . . . . . . . . 269 R CB . 54031 1 24 . 1 . 1 7 7 ARG N N 15 116.68153 . . . . . . . . 269 R N . 54031 1 25 . 1 . 1 8 8 ILE H H 1 9.74898 . . . . . . . . 270 I H . 54031 1 26 . 1 . 1 8 8 ILE C C 13 169.93149 . . . . . . . . 270 I C . 54031 1 27 . 1 . 1 8 8 ILE CA C 13 59.39075 . . . . . . . . 270 I CA . 54031 1 28 . 1 . 1 8 8 ILE CB C 13 43.35661 . . . . . . . . 270 I CB . 54031 1 29 . 1 . 1 8 8 ILE N N 15 120.79741 . . . . . . . . 270 I N . 54031 1 30 . 1 . 1 9 9 LEU H H 1 8.41548 . . . . . . . . 271 L H . 54031 1 31 . 1 . 1 9 9 LEU C C 13 173.87407 . . . . . . . . 271 L C . 54031 1 32 . 1 . 1 9 9 LEU CA C 13 53.69925 . . . . . . . . 271 L CA . 54031 1 33 . 1 . 1 9 9 LEU CB C 13 41.55409 . . . . . . . . 271 L CB . 54031 1 34 . 1 . 1 9 9 LEU N N 15 132.28 . . . . . . . . 271 L N . 54031 1 35 . 1 . 1 10 10 ILE H H 1 8.11321 . . . . . . . . 272 I H . 54031 1 36 . 1 . 1 10 10 ILE C C 13 175.0783 . . . . . . . . 272 I C . 54031 1 37 . 1 . 1 10 10 ILE CA C 13 58.74074 . . . . . . . . 272 I CA . 54031 1 38 . 1 . 1 10 10 ILE CB C 13 42.85489 . . . . . . . . 272 I CB . 54031 1 39 . 1 . 1 10 10 ILE N N 15 125.29915 . . . . . . . . 272 I N . 54031 1 40 . 1 . 1 11 11 SER H H 1 9.93208 . . . . . . . . 273 S H . 54031 1 41 . 1 . 1 11 11 SER C C 13 173.17996 . . . . . . . . 273 S C . 54031 1 42 . 1 . 1 11 11 SER CA C 13 55.95573 . . . . . . . . 273 S CA . 54031 1 43 . 1 . 1 11 11 SER CB C 13 65.72 . . . . . . . . 273 S CB . 54031 1 44 . 1 . 1 11 11 SER N N 15 122.47365 . . . . . . . . 273 S N . 54031 1 45 . 1 . 1 12 12 LEU H H 1 8.58367 . . . . . . . . 274 L H . 54031 1 46 . 1 . 1 12 12 LEU C C 13 175.65337 . . . . . . . . 274 L C . 54031 1 47 . 1 . 1 12 12 LEU CA C 13 53.492 . . . . . . . . 274 L CA . 54031 1 48 . 1 . 1 12 12 LEU CB C 13 45.95596 . . . . . . . . 274 L CB . 54031 1 49 . 1 . 1 12 12 LEU N N 15 123.53949 . . . . . . . . 274 L N . 54031 1 50 . 1 . 1 13 13 LYS H H 1 8.10349 . . . . . . . . 275 K H . 54031 1 51 . 1 . 1 13 13 LYS C C 13 174.69159 . . . . . . . . 275 K C . 54031 1 52 . 1 . 1 13 13 LYS CA C 13 55.56943 . . . . . . . . 275 K CA . 54031 1 53 . 1 . 1 13 13 LYS CB C 13 38.03087 . . . . . . . . 275 K CB . 54031 1 54 . 1 . 1 13 13 LYS N N 15 120.14712 . . . . . . . . 275 K N . 54031 1 55 . 1 . 1 14 14 TYR H H 1 10.042 . . . . . . . . 276 Y H . 54031 1 56 . 1 . 1 14 14 TYR C C 13 174.2542 . . . . . . . . 276 Y C . 54031 1 57 . 1 . 1 14 14 TYR CA C 13 58.83774 . . . . . . . . 276 Y CA . 54031 1 58 . 1 . 1 14 14 TYR CB C 13 38.32811 . . . . . . . . 276 Y CB . 54031 1 59 . 1 . 1 14 14 TYR N N 15 130.60062 . . . . . . . . 276 Y N . 54031 1 60 . 1 . 1 15 15 SER H H 1 8.26954 . . . . . . . . 277 S H . 54031 1 61 . 1 . 1 15 15 SER C C 13 175.2933 . . . . . . . . 277 S C . 54031 1 62 . 1 . 1 15 15 SER CA C 13 54.6753 . . . . . . . . 277 S CA . 54031 1 63 . 1 . 1 15 15 SER CB C 13 63.54256 . . . . . . . . 277 S CB . 54031 1 64 . 1 . 1 15 15 SER N N 15 122.76 . . . . . . . . 277 S N . 54031 1 65 . 1 . 1 16 16 SER H H 1 10.59071 . . . . . . . . 278 S H . 54031 1 66 . 1 . 1 16 16 SER CA C 13 61.84611 . . . . . . . . 278 S CA . 54031 1 67 . 1 . 1 16 16 SER CB C 13 63.63302 . . . . . . . . 278 S CB . 54031 1 68 . 1 . 1 16 16 SER N N 15 129.1463 . . . . . . . . 278 S N . 54031 1 69 . 1 . 1 17 17 GLN C C 13 177.74431 . . . . . . . . 279 Q C . 54031 1 70 . 1 . 1 17 17 GLN CA C 13 58.778656 . . . . . . . . 279 Q CA . 54031 1 71 . 1 . 1 17 17 GLN CB C 13 28.789536 . . . . . . . . 279 Q CB . 54031 1 72 . 1 . 1 18 18 LYS H H 1 7.59415 . . . . . . . . 280 K H . 54031 1 73 . 1 . 1 18 18 LYS C C 13 175.79941 . . . . . . . . 280 K C . 54031 1 74 . 1 . 1 18 18 LYS CA C 13 55.80143 . . . . . . . . 280 K CA . 54031 1 75 . 1 . 1 18 18 LYS CB C 13 32.28134 . . . . . . . . 280 K CB . 54031 1 76 . 1 . 1 18 18 LYS N N 15 115.5814 . . . . . . . . 280 K N . 54031 1 77 . 1 . 1 19 19 GLN H H 1 7.78758 . . . . . . . . 281 Q H . 54031 1 78 . 1 . 1 19 19 GLN C C 13 174.53459 . . . . . . . . 281 Q C . 54031 1 79 . 1 . 1 19 19 GLN CA C 13 56.10238 . . . . . . . . 281 Q CA . 54031 1 80 . 1 . 1 19 19 GLN CB C 13 26.72091 . . . . . . . . 281 Q CB . 54031 1 81 . 1 . 1 19 19 GLN N N 15 116.57745 . . . . . . . . 281 Q N . 54031 1 82 . 1 . 1 20 20 GLY H H 1 6.85007 . . . . . . . . 282 G H . 54031 1 83 . 1 . 1 20 20 GLY C C 13 169.77847 . . . . . . . . 282 G C . 54031 1 84 . 1 . 1 20 20 GLY CA C 13 46.23744 . . . . . . . . 282 G CA . 54031 1 85 . 1 . 1 20 20 GLY N N 15 100.855 . . . . . . . . 282 G N . 54031 1 86 . 1 . 1 21 21 LEU H H 1 8.92846 . . . . . . . . 283 L H . 54031 1 87 . 1 . 1 21 21 LEU C C 13 174.28564 . . . . . . . . 283 L C . 54031 1 88 . 1 . 1 21 21 LEU CA C 13 53.43982 . . . . . . . . 283 L CA . 54031 1 89 . 1 . 1 21 21 LEU CB C 13 45.41814 . . . . . . . . 283 L CB . 54031 1 90 . 1 . 1 21 21 LEU N N 15 121.40966 . . . . . . . . 283 L N . 54031 1 91 . 1 . 1 22 22 LEU H H 1 9.47156 . . . . . . . . 284 L H . 54031 1 92 . 1 . 1 22 22 LEU C C 13 176.59593 . . . . . . . . 284 L C . 54031 1 93 . 1 . 1 22 22 LEU CA C 13 53.2948 . . . . . . . . 284 L CA . 54031 1 94 . 1 . 1 22 22 LEU CB C 13 41.18459 . . . . . . . . 284 L CB . 54031 1 95 . 1 . 1 22 22 LEU N N 15 128.19087 . . . . . . . . 284 L N . 54031 1 96 . 1 . 1 23 23 VAL H H 1 9.24345 . . . . . . . . 285 V H . 54031 1 97 . 1 . 1 23 23 VAL C C 13 174.09921 . . . . . . . . 285 V C . 54031 1 98 . 1 . 1 23 23 VAL CA C 13 60.71151 . . . . . . . . 285 V CA . 54031 1 99 . 1 . 1 23 23 VAL CB C 13 33.61044 . . . . . . . . 285 V CB . 54031 1 100 . 1 . 1 23 23 VAL N N 15 126.91341 . . . . . . . . 285 V N . 54031 1 101 . 1 . 1 24 24 GLY H H 1 9.94997 . . . . . . . . 286 G H . 54031 1 102 . 1 . 1 24 24 GLY C C 13 172.9018 . . . . . . . . 286 G C . 54031 1 103 . 1 . 1 24 24 GLY CA C 13 44.24335 . . . . . . . . 286 G CA . 54031 1 104 . 1 . 1 24 24 GLY N N 15 117.0034 . . . . . . . . 286 G N . 54031 1 105 . 1 . 1 25 25 ILE H H 1 8.61176 . . . . . . . . 287 I H . 54031 1 106 . 1 . 1 25 25 ILE C C 13 174.50824 . . . . . . . . 287 I C . 54031 1 107 . 1 . 1 25 25 ILE CA C 13 57.28351 . . . . . . . . 287 I CA . 54031 1 108 . 1 . 1 25 25 ILE CB C 13 34.63768 . . . . . . . . 287 I CB . 54031 1 109 . 1 . 1 25 25 ILE N N 15 126.24571 . . . . . . . . 287 I N . 54031 1 110 . 1 . 1 26 26 VAL H H 1 8.11575 . . . . . . . . 288 V H . 54031 1 111 . 1 . 1 26 26 VAL C C 13 177.3519 . . . . . . . . 288 V C . 54031 1 112 . 1 . 1 26 26 VAL CA C 13 67.04753 . . . . . . . . 288 V CA . 54031 1 113 . 1 . 1 26 26 VAL CB C 13 32.13499 . . . . . . . . 288 V CB . 54031 1 114 . 1 . 1 26 26 VAL N N 15 126.05028 . . . . . . . . 288 V N . 54031 1 115 . 1 . 1 27 27 ARG H H 1 7.37264 . . . . . . . . 289 R H . 54031 1 116 . 1 . 1 27 27 ARG C C 13 173.79318 . . . . . . . . 289 R C . 54031 1 117 . 1 . 1 27 27 ARG CA C 13 54.7301 . . . . . . . . 289 R CA . 54031 1 118 . 1 . 1 27 27 ARG CB C 13 31.95113 . . . . . . . . 289 R CB . 54031 1 119 . 1 . 1 27 27 ARG N N 15 109.876 . . . . . . . . 289 R N . 54031 1 120 . 1 . 1 28 28 CYS H H 1 8.84581 . . . . . . . . 290 C H . 54031 1 121 . 1 . 1 28 28 CYS C C 13 172.46759 . . . . . . . . 290 C C . 54031 1 122 . 1 . 1 28 28 CYS CA C 13 56.67308 . . . . . . . . 290 C CA . 54031 1 123 . 1 . 1 28 28 CYS CB C 13 32.02897 . . . . . . . . 290 C CB . 54031 1 124 . 1 . 1 28 28 CYS N N 15 113.48 . . . . . . . . 290 C N . 54031 1 125 . 1 . 1 29 29 ALA H H 1 9.21259 . . . . . . . . 291 A H . 54031 1 126 . 1 . 1 29 29 ALA C C 13 175.24284 . . . . . . . . 291 A C . 54031 1 127 . 1 . 1 29 29 ALA CA C 13 50.65373 . . . . . . . . 291 A CA . 54031 1 128 . 1 . 1 29 29 ALA CB C 13 23.59387 . . . . . . . . 291 A CB . 54031 1 129 . 1 . 1 29 29 ALA N N 15 123.00809 . . . . . . . . 291 A N . 54031 1 130 . 1 . 1 30 30 HIS H H 1 8.44351 . . . . . . . . 292 H H . 54031 1 131 . 1 . 1 30 30 HIS C C 13 174.26468 . . . . . . . . 292 H C . 54031 1 132 . 1 . 1 30 30 HIS CA C 13 55.79409 . . . . . . . . 292 H CA . 54031 1 133 . 1 . 1 30 30 HIS CB C 13 27.70057 . . . . . . . . 292 H CB . 54031 1 134 . 1 . 1 30 30 HIS N N 15 116.32378 . . . . . . . . 292 H N . 54031 1 135 . 1 . 1 31 31 LEU H H 1 8.59812 . . . . . . . . 293 L H . 54031 1 136 . 1 . 1 31 31 LEU C C 13 177.04323 . . . . . . . . 293 L C . 54031 1 137 . 1 . 1 31 31 LEU CA C 13 55.08404 . . . . . . . . 293 L CA . 54031 1 138 . 1 . 1 31 31 LEU CB C 13 43.01635 . . . . . . . . 293 L CB . 54031 1 139 . 1 . 1 31 31 LEU N N 15 115.25737 . . . . . . . . 293 L N . 54031 1 140 . 1 . 1 32 32 ALA H H 1 6.84914 . . . . . . . . 294 A H . 54031 1 141 . 1 . 1 32 32 ALA C C 13 175.89151 . . . . . . . . 294 A C . 54031 1 142 . 1 . 1 32 32 ALA CA C 13 52.04737 . . . . . . . . 294 A CA . 54031 1 143 . 1 . 1 32 32 ALA CB C 13 19.21268 . . . . . . . . 294 A CB . 54031 1 144 . 1 . 1 32 32 ALA N N 15 121.22623 . . . . . . . . 294 A N . 54031 1 145 . 1 . 1 33 33 ALA H H 1 7.96574 . . . . . . . . 295 A H . 54031 1 146 . 1 . 1 33 33 ALA C C 13 178.08736 . . . . . . . . 295 A C . 54031 1 147 . 1 . 1 33 33 ALA CA C 13 51.19667 . . . . . . . . 295 A CA . 54031 1 148 . 1 . 1 33 33 ALA CB C 13 20.3173 . . . . . . . . 295 A CB . 54031 1 149 . 1 . 1 33 33 ALA N N 15 122.79915 . . . . . . . . 295 A N . 54031 1 150 . 1 . 1 34 34 MET H H 1 8.2596 . . . . . . . . 296 M H . 54031 1 151 . 1 . 1 34 34 MET C C 13 176.47797 . . . . . . . . 296 M C . 54031 1 152 . 1 . 1 34 34 MET CA C 13 54.70939 . . . . . . . . 296 M CA . 54031 1 153 . 1 . 1 34 34 MET CB C 13 32.25211 . . . . . . . . 296 M CB . 54031 1 154 . 1 . 1 34 34 MET N N 15 121.81682 . . . . . . . . 296 M N . 54031 1 155 . 1 . 1 35 35 ASP H H 1 8.40452 . . . . . . . . 297 D H . 54031 1 156 . 1 . 1 35 35 ASP C C 13 177.12845 . . . . . . . . 297 D C . 54031 1 157 . 1 . 1 35 35 ASP CA C 13 52.87896 . . . . . . . . 297 D CA . 54031 1 158 . 1 . 1 35 35 ASP CB C 13 43.08149 . . . . . . . . 297 D CB . 54031 1 159 . 1 . 1 35 35 ASP N N 15 120.33438 . . . . . . . . 297 D N . 54031 1 160 . 1 . 1 36 36 ALA H H 1 8.55482 . . . . . . . . 298 A H . 54031 1 161 . 1 . 1 36 36 ALA C C 13 178.1928 . . . . . . . . 298 A C . 54031 1 162 . 1 . 1 36 36 ALA CA C 13 54.08625 . . . . . . . . 298 A CA . 54031 1 163 . 1 . 1 36 36 ALA CB C 13 18.67635 . . . . . . . . 298 A CB . 54031 1 164 . 1 . 1 36 36 ALA N N 15 124.34614 . . . . . . . . 298 A N . 54031 1 165 . 1 . 1 37 37 ASN H H 1 8.87867 . . . . . . . . 299 N H . 54031 1 166 . 1 . 1 37 37 ASN C C 13 175.30702 . . . . . . . . 299 N C . 54031 1 167 . 1 . 1 37 37 ASN CA C 13 53.36544 . . . . . . . . 299 N CA . 54031 1 168 . 1 . 1 37 37 ASN CB C 13 38.94092 . . . . . . . . 299 N CB . 54031 1 169 . 1 . 1 37 37 ASN N N 15 115.73389 . . . . . . . . 299 N N . 54031 1 170 . 1 . 1 38 38 GLY H H 1 7.94952 . . . . . . . . 300 G H . 54031 1 171 . 1 . 1 38 38 GLY C C 13 172.96648 . . . . . . . . 300 G C . 54031 1 172 . 1 . 1 38 38 GLY CA C 13 45.46611 . . . . . . . . 300 G CA . 54031 1 173 . 1 . 1 38 38 GLY N N 15 106.626 . . . . . . . . 300 G N . 54031 1 174 . 1 . 1 39 39 TYR H H 1 8.10119 . . . . . . . . 301 Y H . 54031 1 175 . 1 . 1 39 39 TYR C C 13 173.17499 . . . . . . . . 301 Y C . 54031 1 176 . 1 . 1 39 39 TYR CA C 13 56.44909 . . . . . . . . 301 Y CA . 54031 1 177 . 1 . 1 39 39 TYR CB C 13 41.04232 . . . . . . . . 301 Y CB . 54031 1 178 . 1 . 1 39 39 TYR N N 15 117.90012 . . . . . . . . 301 Y N . 54031 1 179 . 1 . 1 40 40 SER H H 1 6.91283 . . . . . . . . 302 S H . 54031 1 180 . 1 . 1 40 40 SER C C 13 170.59196 . . . . . . . . 302 S C . 54031 1 181 . 1 . 1 40 40 SER CA C 13 57.47256 . . . . . . . . 302 S CA . 54031 1 182 . 1 . 1 40 40 SER CB C 13 67.26545 . . . . . . . . 302 S CB . 54031 1 183 . 1 . 1 40 40 SER N N 15 114.3701 . . . . . . . . 302 S N . 54031 1 184 . 1 . 1 41 41 ASP H H 1 9.47112 . . . . . . . . 303 D H . 54031 1 185 . 1 . 1 41 41 ASP CA C 13 51.95655 . . . . . . . . 303 D CA . 54031 1 186 . 1 . 1 41 41 ASP CB C 13 42.81599 . . . . . . . . 303 D CB . 54031 1 187 . 1 . 1 41 41 ASP N N 15 123.86013 . . . . . . . . 303 D N . 54031 1 188 . 1 . 1 42 42 PRO C C 13 176.7941 . . . . . . . . 304 P C . 54031 1 189 . 1 . 1 42 42 PRO CA C 13 62.7263 . . . . . . . . 304 P CA . 54031 1 190 . 1 . 1 42 42 PRO CB C 13 34.48156 . . . . . . . . 304 P CB . 54031 1 191 . 1 . 1 43 43 TYR H H 1 8.84581 . . . . . . . . 305 Y H . 54031 1 192 . 1 . 1 43 43 TYR C C 13 171.82878 . . . . . . . . 305 Y C . 54031 1 193 . 1 . 1 43 43 TYR CA C 13 56.67308 . . . . . . . . 305 Y CA . 54031 1 194 . 1 . 1 43 43 TYR CB C 13 41.48901 . . . . . . . . 305 Y CB . 54031 1 195 . 1 . 1 43 43 TYR N N 15 113.40716 . . . . . . . . 305 Y N . 54031 1 196 . 1 . 1 44 44 VAL H H 1 8.35404 . . . . . . . . 306 V H . 54031 1 197 . 1 . 1 44 44 VAL C C 13 174.71829 . . . . . . . . 306 V C . 54031 1 198 . 1 . 1 44 44 VAL CA C 13 60.28352 . . . . . . . . 306 V CA . 54031 1 199 . 1 . 1 44 44 VAL CB C 13 34.07323 . . . . . . . . 306 V CB . 54031 1 200 . 1 . 1 44 44 VAL N N 15 120.15167 . . . . . . . . 306 V N . 54031 1 201 . 1 . 1 45 45 LYS H H 1 9.77115 . . . . . . . . 307 K H . 54031 1 202 . 1 . 1 45 45 LYS C C 13 175.55627 . . . . . . . . 307 K C . 54031 1 203 . 1 . 1 45 45 LYS CA C 13 54.62493 . . . . . . . . 307 K CA . 54031 1 204 . 1 . 1 45 45 LYS CB C 13 36.50942 . . . . . . . . 307 K CB . 54031 1 205 . 1 . 1 45 45 LYS N N 15 125.92538 . . . . . . . . 307 K N . 54031 1 206 . 1 . 1 46 46 THR H H 1 8.73005 . . . . . . . . 308 T H . 54031 1 207 . 1 . 1 46 46 THR C C 13 173.46338 . . . . . . . . 308 T C . 54031 1 208 . 1 . 1 46 46 THR CA C 13 59.98495 . . . . . . . . 308 T CA . 54031 1 209 . 1 . 1 46 46 THR CB C 13 70.64972 . . . . . . . . 308 T CB . 54031 1 210 . 1 . 1 46 46 THR N N 15 112.22198 . . . . . . . . 308 T N . 54031 1 211 . 1 . 1 47 47 TYR H H 1 8.71919 . . . . . . . . 309 Y H . 54031 1 212 . 1 . 1 47 47 TYR C C 13 173.40451 . . . . . . . . 309 Y C . 54031 1 213 . 1 . 1 47 47 TYR CA C 13 55.59768 . . . . . . . . 309 Y CA . 54031 1 214 . 1 . 1 47 47 TYR CB C 13 42.34586 . . . . . . . . 309 Y CB . 54031 1 215 . 1 . 1 47 47 TYR N N 15 122.27304 . . . . . . . . 309 Y N . 54031 1 216 . 1 . 1 48 48 LEU H H 1 8.11563 . . . . . . . . 310 L H . 54031 1 217 . 1 . 1 48 48 LEU C C 13 174.26418 . . . . . . . . 310 L C . 54031 1 218 . 1 . 1 48 48 LEU CA C 13 53.54458 . . . . . . . . 310 L CA . 54031 1 219 . 1 . 1 48 48 LEU CB C 13 43.14252 . . . . . . . . 310 L CB . 54031 1 220 . 1 . 1 48 48 LEU N N 15 129.17409 . . . . . . . . 310 L N . 54031 1 221 . 1 . 1 49 49 LYS H H 1 8.92853 . . . . . . . . 311 K H . 54031 1 222 . 1 . 1 49 49 LYS CA C 13 53.44014 . . . . . . . . 311 K CA . 54031 1 223 . 1 . 1 49 49 LYS CB C 13 34.59836 . . . . . . . . 311 K CB . 54031 1 224 . 1 . 1 49 49 LYS N N 15 125.9375 . . . . . . . . 311 K N . 54031 1 225 . 1 . 1 51 51 ASP C C 13 175.95467 . . . . . . . . 313 D C . 54031 1 226 . 1 . 1 51 51 ASP CA C 13 54.18616 . . . . . . . . 313 D CA . 54031 1 227 . 1 . 1 51 51 ASP CB C 13 41.61288 . . . . . . . . 313 D CB . 54031 1 228 . 1 . 1 52 52 VAL H H 1 8.48201 . . . . . . . . 314 V H . 54031 1 229 . 1 . 1 52 52 VAL C C 13 176.26036 . . . . . . . . 314 V C . 54031 1 230 . 1 . 1 52 52 VAL CA C 13 62.69437 . . . . . . . . 314 V CA . 54031 1 231 . 1 . 1 52 52 VAL CB C 13 32.35227 . . . . . . . . 314 V CB . 54031 1 232 . 1 . 1 52 52 VAL N N 15 120.55253 . . . . . . . . 314 V N . 54031 1 233 . 1 . 1 53 53 ASP H H 1 8.42044 . . . . . . . . 315 D H . 54031 1 234 . 1 . 1 53 53 ASP C C 13 176.0595 . . . . . . . . 315 D C . 54031 1 235 . 1 . 1 53 53 ASP CA C 13 54.81166 . . . . . . . . 315 D CA . 54031 1 236 . 1 . 1 53 53 ASP CB C 13 41.4124 . . . . . . . . 315 D CB . 54031 1 237 . 1 . 1 53 53 ASP N N 15 122.21192 . . . . . . . . 315 D N . 54031 1 238 . 1 . 1 54 54 GLN H H 1 8.40791 . . . . . . . . 316 Q H . 54031 1 239 . 1 . 1 54 54 GLN C C 13 176.57208 . . . . . . . . 316 Q C . 54031 1 240 . 1 . 1 54 54 GLN CA C 13 57.20375 . . . . . . . . 316 Q CA . 54031 1 241 . 1 . 1 54 54 GLN N N 15 117.57901 . . . . . . . . 316 Q N . 54031 1 242 . 1 . 1 55 55 LYS H H 1 8.52732 . . . . . . . . 317 K H . 54031 1 243 . 1 . 1 55 55 LYS C C 13 177.2276 . . . . . . . . 317 K C . 54031 1 244 . 1 . 1 55 55 LYS CA C 13 56.93552 . . . . . . . . 317 K CA . 54031 1 245 . 1 . 1 55 55 LYS CB C 13 32.49249 . . . . . . . . 317 K CB . 54031 1 246 . 1 . 1 55 55 LYS N N 15 119.53304 . . . . . . . . 317 K N . 54031 1 247 . 1 . 1 56 56 SER H H 1 8.49525 . . . . . . . . 318 S H . 54031 1 248 . 1 . 1 56 56 SER C C 13 174.43826 . . . . . . . . 318 S C . 54031 1 249 . 1 . 1 56 56 SER CA C 13 59.588 . . . . . . . . 318 S CA . 54031 1 250 . 1 . 1 56 56 SER CB C 13 63.99921 . . . . . . . . 318 S CB . 54031 1 251 . 1 . 1 56 56 SER N N 15 115.5021 . . . . . . . . 318 S N . 54031 1 252 . 1 . 1 57 57 GLN H H 1 7.76326 . . . . . . . . 319 Q H . 54031 1 253 . 1 . 1 57 57 GLN CA C 13 55.33332 . . . . . . . . 319 Q CA . 54031 1 254 . 1 . 1 57 57 GLN CB C 13 30.61915 . . . . . . . . 319 Q CB . 54031 1 255 . 1 . 1 57 57 GLN N N 15 122.66165 . . . . . . . . 319 Q N . 54031 1 256 . 1 . 1 58 58 HIS C C 13 173.78593 . . . . . . . . 320 H C . 54031 1 257 . 1 . 1 58 58 HIS CA C 13 55.5329 . . . . . . . . 320 H CA . 54031 1 258 . 1 . 1 58 58 HIS CB C 13 32.75609 . . . . . . . . 320 H CB . 54031 1 259 . 1 . 1 59 59 LYS H H 1 8.04432 . . . . . . . . 321 K H . 54031 1 260 . 1 . 1 59 59 LYS C C 13 176.35931 . . . . . . . . 321 K C . 54031 1 261 . 1 . 1 59 59 LYS CA C 13 54.63977 . . . . . . . . 321 K CA . 54031 1 262 . 1 . 1 59 59 LYS CB C 13 36.46983 . . . . . . . . 321 K CB . 54031 1 263 . 1 . 1 59 59 LYS N N 15 118.6516 . . . . . . . . 321 K N . 54031 1 264 . 1 . 1 60 60 THR H H 1 9.06394 . . . . . . . . 322 T H . 54031 1 265 . 1 . 1 60 60 THR C C 13 174.71234 . . . . . . . . 322 T C . 54031 1 266 . 1 . 1 60 60 THR CA C 13 61.38353 . . . . . . . . 322 T CA . 54031 1 267 . 1 . 1 60 60 THR CB C 13 72.30242 . . . . . . . . 322 T CB . 54031 1 268 . 1 . 1 60 60 THR N N 15 113.312 . . . . . . . . 322 T N . 54031 1 269 . 1 . 1 61 61 ALA H H 1 9.48225 . . . . . . . . 323 A H . 54031 1 270 . 1 . 1 61 61 ALA C C 13 177.3469 . . . . . . . . 323 A C . 54031 1 271 . 1 . 1 61 61 ALA CA C 13 52.52792 . . . . . . . . 323 A CA . 54031 1 272 . 1 . 1 61 61 ALA CB C 13 19.7877 . . . . . . . . 323 A CB . 54031 1 273 . 1 . 1 61 61 ALA N N 15 121.16142 . . . . . . . . 323 A N . 54031 1 274 . 1 . 1 62 62 VAL H H 1 8.04916 . . . . . . . . 324 V H . 54031 1 275 . 1 . 1 62 62 VAL C C 13 177.40181 . . . . . . . . 324 V C . 54031 1 276 . 1 . 1 62 62 VAL CA C 13 61.57146 . . . . . . . . 324 V CA . 54031 1 277 . 1 . 1 62 62 VAL CB C 13 33.27433 . . . . . . . . 324 V CB . 54031 1 278 . 1 . 1 62 62 VAL N N 15 120.13179 . . . . . . . . 324 V N . 54031 1 279 . 1 . 1 63 63 LYS H H 1 8.57229 . . . . . . . . 325 K H . 54031 1 280 . 1 . 1 63 63 LYS C C 13 174.1203 . . . . . . . . 325 K C . 54031 1 281 . 1 . 1 63 63 LYS CA C 13 52.2391 . . . . . . . . 325 K CA . 54031 1 282 . 1 . 1 63 63 LYS CB C 13 31.9626 . . . . . . . . 325 K CB . 54031 1 283 . 1 . 1 63 63 LYS N N 15 128.3658 . . . . . . . . 325 K N . 54031 1 284 . 1 . 1 64 64 LYS H H 1 7.87652 . . . . . . . . 326 K H . 54031 1 285 . 1 . 1 64 64 LYS C C 13 176.85597 . . . . . . . . 326 K C . 54031 1 286 . 1 . 1 64 64 LYS CA C 13 55.5348 . . . . . . . . 326 K CA . 54031 1 287 . 1 . 1 64 64 LYS CB C 13 33.62866 . . . . . . . . 326 K CB . 54031 1 288 . 1 . 1 64 64 LYS N N 15 117.66331 . . . . . . . . 326 K N . 54031 1 289 . 1 . 1 65 65 LYS H H 1 9.72274 . . . . . . . . 327 K H . 54031 1 290 . 1 . 1 65 65 LYS C C 13 174.70026 . . . . . . . . 327 K C . 54031 1 291 . 1 . 1 65 65 LYS CA C 13 55.6985 . . . . . . . . 327 K CA . 54031 1 292 . 1 . 1 65 65 LYS CB C 13 30.7394 . . . . . . . . 327 K CB . 54031 1 293 . 1 . 1 65 65 LYS N N 15 124.94339 . . . . . . . . 327 K N . 54031 1 294 . 1 . 1 66 66 THR H H 1 8.65952 . . . . . . . . 328 T H . 54031 1 295 . 1 . 1 66 66 THR C C 13 170.65877 . . . . . . . . 328 T C . 54031 1 296 . 1 . 1 66 66 THR CA C 13 60.07923 . . . . . . . . 328 T CA . 54031 1 297 . 1 . 1 66 66 THR CB C 13 68.79146 . . . . . . . . 328 T CB . 54031 1 298 . 1 . 1 66 66 THR N N 15 113.30354 . . . . . . . . 328 T N . 54031 1 299 . 1 . 1 67 67 LEU H H 1 8.65491 . . . . . . . . 329 L H . 54031 1 300 . 1 . 1 67 67 LEU C C 13 175.80583 . . . . . . . . 329 L C . 54031 1 301 . 1 . 1 67 67 LEU CA C 13 53.05627 . . . . . . . . 329 L CA . 54031 1 302 . 1 . 1 67 67 LEU CB C 13 40.78913 . . . . . . . . 329 L CB . 54031 1 303 . 1 . 1 67 67 LEU N N 15 122.95287 . . . . . . . . 329 L N . 54031 1 304 . 1 . 1 68 68 ASN H H 1 8.64931 . . . . . . . . 330 N H . 54031 1 305 . 1 . 1 68 68 ASN CA C 13 51.09715 . . . . . . . . 330 N CA . 54031 1 306 . 1 . 1 68 68 ASN CB C 13 41.42292 . . . . . . . . 330 N CB . 54031 1 307 . 1 . 1 68 68 ASN N N 15 116.41014 . . . . . . . . 330 N N . 54031 1 308 . 1 . 1 69 69 PRO C C 13 174.46123 . . . . . . . . 331 P C . 54031 1 309 . 1 . 1 69 69 PRO CA C 13 62.43179 . . . . . . . . 331 P CA . 54031 1 310 . 1 . 1 69 69 PRO CB C 13 32.03433 . . . . . . . . 331 P CB . 54031 1 311 . 1 . 1 70 70 GLU H H 1 8.16322 . . . . . . . . 332 E H . 54031 1 312 . 1 . 1 70 70 GLU C C 13 174.93039 . . . . . . . . 332 E C . 54031 1 313 . 1 . 1 70 70 GLU CA C 13 55.02538 . . . . . . . . 332 E CA . 54031 1 314 . 1 . 1 70 70 GLU CB C 13 30.73717 . . . . . . . . 332 E CB . 54031 1 315 . 1 . 1 70 70 GLU N N 15 120.60767 . . . . . . . . 332 E N . 54031 1 316 . 1 . 1 71 71 PHE H H 1 8.1101 . . . . . . . . 333 F H . 54031 1 317 . 1 . 1 71 71 PHE C C 13 175.70178 . . . . . . . . 333 F C . 54031 1 318 . 1 . 1 71 71 PHE CA C 13 60.02649 . . . . . . . . 333 F CA . 54031 1 319 . 1 . 1 71 71 PHE CB C 13 40.84711 . . . . . . . . 333 F CB . 54031 1 320 . 1 . 1 71 71 PHE N N 15 120.87891 . . . . . . . . 333 F N . 54031 1 321 . 1 . 1 72 72 ASN H H 1 9.26675 . . . . . . . . 334 N H . 54031 1 322 . 1 . 1 72 72 ASN C C 13 173.81157 . . . . . . . . 334 N C . 54031 1 323 . 1 . 1 72 72 ASN CA C 13 54.78476 . . . . . . . . 334 N CA . 54031 1 324 . 1 . 1 72 72 ASN CB C 13 37.75991 . . . . . . . . 334 N CB . 54031 1 325 . 1 . 1 72 72 ASN N N 15 117.00587 . . . . . . . . 334 N N . 54031 1 326 . 1 . 1 73 73 GLU H H 1 7.6384 . . . . . . . . 335 E H . 54031 1 327 . 1 . 1 73 73 GLU C C 13 174.73238 . . . . . . . . 335 E C . 54031 1 328 . 1 . 1 73 73 GLU CA C 13 55.95567 . . . . . . . . 335 E CA . 54031 1 329 . 1 . 1 73 73 GLU CB C 13 34.22691 . . . . . . . . 335 E CB . 54031 1 330 . 1 . 1 73 73 GLU N N 15 115.85059 . . . . . . . . 335 E N . 54031 1 331 . 1 . 1 74 74 GLU H H 1 8.35384 . . . . . . . . 336 E H . 54031 1 332 . 1 . 1 74 74 GLU C C 13 173.53098 . . . . . . . . 336 E C . 54031 1 333 . 1 . 1 74 74 GLU CA C 13 54.83657 . . . . . . . . 336 E CA . 54031 1 334 . 1 . 1 74 74 GLU CB C 13 33.89709 . . . . . . . . 336 E CB . 54031 1 335 . 1 . 1 74 74 GLU N N 15 123.71765 . . . . . . . . 336 E N . 54031 1 336 . 1 . 1 75 75 PHE H H 1 8.6935 . . . . . . . . 337 F H . 54031 1 337 . 1 . 1 75 75 PHE C C 13 173.43709 . . . . . . . . 337 F C . 54031 1 338 . 1 . 1 75 75 PHE CA C 13 54.76963 . . . . . . . . 337 F CA . 54031 1 339 . 1 . 1 75 75 PHE CB C 13 41.78652 . . . . . . . . 337 F CB . 54031 1 340 . 1 . 1 75 75 PHE N N 15 126.5391 . . . . . . . . 337 F N . 54031 1 341 . 1 . 1 76 76 CYS H H 1 8.4406 . . . . . . . . 338 C H . 54031 1 342 . 1 . 1 76 76 CYS C C 13 174.36293 . . . . . . . . 338 C C . 54031 1 343 . 1 . 1 76 76 CYS CA C 13 56.40655 . . . . . . . . 338 C CA . 54031 1 344 . 1 . 1 76 76 CYS CB C 13 28.66546 . . . . . . . . 338 C CB . 54031 1 345 . 1 . 1 76 76 CYS N N 15 120.7 . . . . . . . . 338 C N . 54031 1 346 . 1 . 1 77 77 TYR H H 1 9.29629 . . . . . . . . 339 Y H . 54031 1 347 . 1 . 1 77 77 TYR C C 13 175.14696 . . . . . . . . 339 Y C . 54031 1 348 . 1 . 1 77 77 TYR CA C 13 57.16607 . . . . . . . . 339 Y CA . 54031 1 349 . 1 . 1 77 77 TYR CB C 13 40.34375 . . . . . . . . 339 Y CB . 54031 1 350 . 1 . 1 77 77 TYR N N 15 129.20654 . . . . . . . . 339 Y N . 54031 1 351 . 1 . 1 78 78 GLU H H 1 9.06572 . . . . . . . . 340 E H . 54031 1 352 . 1 . 1 78 78 GLU C C 13 175.32434 . . . . . . . . 340 E C . 54031 1 353 . 1 . 1 78 78 GLU CA C 13 57.70662 . . . . . . . . 340 E CA . 54031 1 354 . 1 . 1 78 78 GLU CB C 13 29.06255 . . . . . . . . 340 E CB . 54031 1 355 . 1 . 1 78 78 GLU N N 15 126.31758 . . . . . . . . 340 E N . 54031 1 356 . 1 . 1 79 79 ILE H H 1 8.30569 . . . . . . . . 341 I H . 54031 1 357 . 1 . 1 79 79 ILE C C 13 173.05826 . . . . . . . . 341 I C . 54031 1 358 . 1 . 1 79 79 ILE CA C 13 60.20256 . . . . . . . . 341 I CA . 54031 1 359 . 1 . 1 79 79 ILE CB C 13 39.78734 . . . . . . . . 341 I CB . 54031 1 360 . 1 . 1 79 79 ILE N N 15 126.37492 . . . . . . . . 341 I N . 54031 1 361 . 1 . 1 80 80 LYS H H 1 8.91804 . . . . . . . . 342 K H . 54031 1 362 . 1 . 1 80 80 LYS C C 13 177.62163 . . . . . . . . 342 K C . 54031 1 363 . 1 . 1 80 80 LYS CA C 13 56.94817 . . . . . . . . 342 K CA . 54031 1 364 . 1 . 1 80 80 LYS CB C 13 32.49113 . . . . . . . . 342 K CB . 54031 1 365 . 1 . 1 80 80 LYS N N 15 127.62917 . . . . . . . . 342 K N . 54031 1 366 . 1 . 1 81 81 HIS H H 1 8.60389 . . . . . . . . 343 H H . 54031 1 367 . 1 . 1 81 81 HIS C C 13 178.13246 . . . . . . . . 343 H C . 54031 1 368 . 1 . 1 81 81 HIS CA C 13 61.19183 . . . . . . . . 343 H CA . 54031 1 369 . 1 . 1 81 81 HIS CB C 13 31.49271 . . . . . . . . 343 H CB . 54031 1 370 . 1 . 1 81 81 HIS N N 15 125.3579 . . . . . . . . 343 H N . 54031 1 371 . 1 . 1 82 82 GLY H H 1 8.68634 . . . . . . . . 344 G H . 54031 1 372 . 1 . 1 82 82 GLY C C 13 175.57893 . . . . . . . . 344 G C . 54031 1 373 . 1 . 1 82 82 GLY CA C 13 46.33181 . . . . . . . . 344 G CA . 54031 1 374 . 1 . 1 82 82 GLY N N 15 103.062 . . . . . . . . 344 G N . 54031 1 375 . 1 . 1 83 83 ASP H H 1 7.28693 . . . . . . . . 345 D H . 54031 1 376 . 1 . 1 83 83 ASP C C 13 178.19188 . . . . . . . . 345 D C . 54031 1 377 . 1 . 1 83 83 ASP CA C 13 55.31263 . . . . . . . . 345 D CA . 54031 1 378 . 1 . 1 83 83 ASP CB C 13 40.9357 . . . . . . . . 345 D CB . 54031 1 379 . 1 . 1 83 83 ASP N N 15 118.65575 . . . . . . . . 345 D N . 54031 1 380 . 1 . 1 84 84 LEU H H 1 7.48364 . . . . . . . . 346 L H . 54031 1 381 . 1 . 1 84 84 LEU C C 13 178.14854 . . . . . . . . 346 L C . 54031 1 382 . 1 . 1 84 84 LEU CA C 13 57.72242 . . . . . . . . 346 L CA . 54031 1 383 . 1 . 1 84 84 LEU CB C 13 41.77055 . . . . . . . . 346 L CB . 54031 1 384 . 1 . 1 84 84 LEU N N 15 120.81161 . . . . . . . . 346 L N . 54031 1 385 . 1 . 1 85 85 ALA H H 1 7.61634 . . . . . . . . 347 A H . 54031 1 386 . 1 . 1 85 85 ALA C C 13 178.36789 . . . . . . . . 347 A C . 54031 1 387 . 1 . 1 85 85 ALA CA C 13 54.74192 . . . . . . . . 347 A CA . 54031 1 388 . 1 . 1 85 85 ALA CB C 13 18.2683 . . . . . . . . 347 A CB . 54031 1 389 . 1 . 1 85 85 ALA N N 15 117.98807 . . . . . . . . 347 A N . 54031 1 390 . 1 . 1 86 86 LYS H H 1 7.40546 . . . . . . . . 348 K H . 54031 1 391 . 1 . 1 86 86 LYS C C 13 176.5416 . . . . . . . . 348 K C . 54031 1 392 . 1 . 1 86 86 LYS CA C 13 55.7392 . . . . . . . . 348 K CA . 54031 1 393 . 1 . 1 86 86 LYS CB C 13 32.96772 . . . . . . . . 348 K CB . 54031 1 394 . 1 . 1 86 86 LYS N N 15 114.6921 . . . . . . . . 348 K N . 54031 1 395 . 1 . 1 87 87 LYS H H 1 7.62594 . . . . . . . . 349 K H . 54031 1 396 . 1 . 1 87 87 LYS C C 13 174.77303 . . . . . . . . 349 K C . 54031 1 397 . 1 . 1 87 87 LYS CA C 13 53.7134 . . . . . . . . 349 K CA . 54031 1 398 . 1 . 1 87 87 LYS CB C 13 35.06657 . . . . . . . . 349 K CB . 54031 1 399 . 1 . 1 87 87 LYS N N 15 118.36163 . . . . . . . . 349 K N . 54031 1 400 . 1 . 1 88 88 THR H H 1 8.83423 . . . . . . . . 350 T H . 54031 1 401 . 1 . 1 88 88 THR C C 13 171.7406 . . . . . . . . 350 T C . 54031 1 402 . 1 . 1 88 88 THR CA C 13 60.98875 . . . . . . . . 350 T CA . 54031 1 403 . 1 . 1 88 88 THR CB C 13 71.8576 . . . . . . . . 350 T CB . 54031 1 404 . 1 . 1 88 88 THR N N 15 113.64587 . . . . . . . . 350 T N . 54031 1 405 . 1 . 1 89 89 LEU H H 1 8.40873 . . . . . . . . 351 L H . 54031 1 406 . 1 . 1 89 89 LEU C C 13 173.9084 . . . . . . . . 351 L C . 54031 1 407 . 1 . 1 89 89 LEU CA C 13 52.97749 . . . . . . . . 351 L CA . 54031 1 408 . 1 . 1 89 89 LEU CB C 13 45.12858 . . . . . . . . 351 L CB . 54031 1 409 . 1 . 1 89 89 LEU N N 15 126.05567 . . . . . . . . 351 L N . 54031 1 410 . 1 . 1 90 90 GLU H H 1 9.21397 . . . . . . . . 352 E H . 54031 1 411 . 1 . 1 90 90 GLU C C 13 175.74594 . . . . . . . . 352 E C . 54031 1 412 . 1 . 1 90 90 GLU CA C 13 54.99641 . . . . . . . . 352 E CA . 54031 1 413 . 1 . 1 90 90 GLU CB C 13 31.95231 . . . . . . . . 352 E CB . 54031 1 414 . 1 . 1 90 90 GLU N N 15 127.03481 . . . . . . . . 352 E N . 54031 1 415 . 1 . 1 91 91 VAL H H 1 9.13476 . . . . . . . . 353 V H . 54031 1 416 . 1 . 1 91 91 VAL C C 13 174.82098 . . . . . . . . 353 V C . 54031 1 417 . 1 . 1 91 91 VAL CA C 13 61.63496 . . . . . . . . 353 V CA . 54031 1 418 . 1 . 1 91 91 VAL CB C 13 32.6 . . . . . . . . 353 V CB . 54031 1 419 . 1 . 1 91 91 VAL N N 15 129.4122 . . . . . . . . 353 V N . 54031 1 420 . 1 . 1 92 92 THR H H 1 9.41425 . . . . . . . . 354 T H . 54031 1 421 . 1 . 1 92 92 THR C C 13 171.41675 . . . . . . . . 354 T C . 54031 1 422 . 1 . 1 92 92 THR CA C 13 58.95792 . . . . . . . . 354 T CA . 54031 1 423 . 1 . 1 92 92 THR CB C 13 71.83316 . . . . . . . . 354 T CB . 54031 1 424 . 1 . 1 92 92 THR N N 15 116.09579 . . . . . . . . 354 T N . 54031 1 425 . 1 . 1 93 93 VAL H H 1 8.81861 . . . . . . . . 355 V H . 54031 1 426 . 1 . 1 93 93 VAL C C 13 173.86389 . . . . . . . . 355 V C . 54031 1 427 . 1 . 1 93 93 VAL CA C 13 61.00828 . . . . . . . . 355 V CA . 54031 1 428 . 1 . 1 93 93 VAL CB C 13 32.29133 . . . . . . . . 355 V CB . 54031 1 429 . 1 . 1 93 93 VAL N N 15 122.59068 . . . . . . . . 355 V N . 54031 1 430 . 1 . 1 94 94 TRP H H 1 8.62031 . . . . . . . . 356 W H . 54031 1 431 . 1 . 1 94 94 TRP C C 13 173.0689 . . . . . . . . 356 W C . 54031 1 432 . 1 . 1 94 94 TRP CA C 13 55.4907 . . . . . . . . 356 W CA . 54031 1 433 . 1 . 1 94 94 TRP CB C 13 32.98005 . . . . . . . . 356 W CB . 54031 1 434 . 1 . 1 94 94 TRP N N 15 127.84903 . . . . . . . . 356 W N . 54031 1 435 . 1 . 1 95 95 ASP H H 1 9.31342 . . . . . . . . 357 D H . 54031 1 436 . 1 . 1 95 95 ASP C C 13 176.69838 . . . . . . . . 357 D C . 54031 1 437 . 1 . 1 95 95 ASP CA C 13 53.09787 . . . . . . . . 357 D CA . 54031 1 438 . 1 . 1 95 95 ASP CB C 13 44.97955 . . . . . . . . 357 D CB . 54031 1 439 . 1 . 1 95 95 ASP N N 15 120.0676 . . . . . . . . 357 D N . 54031 1 440 . 1 . 1 96 96 TYR H H 1 9.62724 . . . . . . . . 358 Y H . 54031 1 441 . 1 . 1 96 96 TYR C C 13 174.50467 . . . . . . . . 358 Y C . 54031 1 442 . 1 . 1 96 96 TYR CA C 13 59.81524 . . . . . . . . 358 Y CA . 54031 1 443 . 1 . 1 96 96 TYR CB C 13 40.44968 . . . . . . . . 358 Y CB . 54031 1 444 . 1 . 1 96 96 TYR N N 15 127.55428 . . . . . . . . 358 Y N . 54031 1 445 . 1 . 1 97 97 ASP H H 1 7.70402 . . . . . . . . 359 D H . 54031 1 446 . 1 . 1 97 97 ASP C C 13 175.98587 . . . . . . . . 359 D C . 54031 1 447 . 1 . 1 97 97 ASP CA C 13 53.57963 . . . . . . . . 359 D CA . 54031 1 448 . 1 . 1 97 97 ASP CB C 13 43.22215 . . . . . . . . 359 D CB . 54031 1 449 . 1 . 1 97 97 ASP N N 15 122.95985 . . . . . . . . 359 D N . 54031 1 450 . 1 . 1 98 98 ILE H H 1 8.13274 . . . . . . . . 360 I H . 54031 1 451 . 1 . 1 98 98 ILE C C 13 176.80821 . . . . . . . . 360 I C . 54031 1 452 . 1 . 1 98 98 ILE CA C 13 62.44088 . . . . . . . . 360 I CA . 54031 1 453 . 1 . 1 98 98 ILE CB C 13 38.55311 . . . . . . . . 360 I CB . 54031 1 454 . 1 . 1 98 98 ILE N N 15 122.21755 . . . . . . . . 360 I N . 54031 1 455 . 1 . 1 99 99 GLY H H 1 8.60019 . . . . . . . . 361 G H . 54031 1 456 . 1 . 1 99 99 GLY C C 13 174.08928 . . . . . . . . 361 G C . 54031 1 457 . 1 . 1 99 99 GLY CA C 13 45.24108 . . . . . . . . 361 G CA . 54031 1 458 . 1 . 1 99 99 GLY N N 15 110.7858 . . . . . . . . 361 G N . 54031 1 459 . 1 . 1 100 100 LYS H H 1 7.7176 . . . . . . . . 362 K H . 54031 1 460 . 1 . 1 100 100 LYS CA C 13 55.76349 . . . . . . . . 362 K CA . 54031 1 461 . 1 . 1 100 100 LYS CB C 13 33.70176 . . . . . . . . 362 K CB . 54031 1 462 . 1 . 1 100 100 LYS N N 15 118.98524 . . . . . . . . 362 K N . 54031 1 463 . 1 . 1 102 102 ASN C C 13 174.22054 . . . . . . . . 364 N C . 54031 1 464 . 1 . 1 102 102 ASN CA C 13 53.0957 . . . . . . . . 364 N CA . 54031 1 465 . 1 . 1 102 102 ASN CB C 13 39.36929 . . . . . . . . 364 N CB . 54031 1 466 . 1 . 1 103 103 ASP H H 1 9.02622 . . . . . . . . 365 D H . 54031 1 467 . 1 . 1 103 103 ASP C C 13 175.30951 . . . . . . . . 365 D C . 54031 1 468 . 1 . 1 103 103 ASP CA C 13 54.21294 . . . . . . . . 365 D CA . 54031 1 469 . 1 . 1 103 103 ASP CB C 13 41.81078 . . . . . . . . 365 D CB . 54031 1 470 . 1 . 1 103 103 ASP N N 15 121.79964 . . . . . . . . 365 D N . 54031 1 471 . 1 . 1 104 104 PHE H H 1 8.38354 . . . . . . . . 366 F H . 54031 1 472 . 1 . 1 104 104 PHE C C 13 174.79097 . . . . . . . . 366 F C . 54031 1 473 . 1 . 1 104 104 PHE CA C 13 57.54055 . . . . . . . . 366 F CA . 54031 1 474 . 1 . 1 104 104 PHE CB C 13 39.71692 . . . . . . . . 366 F CB . 54031 1 475 . 1 . 1 104 104 PHE N N 15 123.06503 . . . . . . . . 366 F N . 54031 1 476 . 1 . 1 105 105 ILE H H 1 8.2867 . . . . . . . . 367 I H . 54031 1 477 . 1 . 1 105 105 ILE C C 13 174.89175 . . . . . . . . 367 I C . 54031 1 478 . 1 . 1 105 105 ILE CA C 13 63.9329 . . . . . . . . 367 I CA . 54031 1 479 . 1 . 1 105 105 ILE CB C 13 37.99941 . . . . . . . . 367 I CB . 54031 1 480 . 1 . 1 105 105 ILE N N 15 127.49507 . . . . . . . . 367 I N . 54031 1 481 . 1 . 1 106 106 GLY H H 1 6.30004 . . . . . . . . 368 G H . 54031 1 482 . 1 . 1 106 106 GLY C C 13 170.66315 . . . . . . . . 368 G C . 54031 1 483 . 1 . 1 106 106 GLY CA C 13 46.34 . . . . . . . . 368 G CA . 54031 1 484 . 1 . 1 106 106 GLY N N 15 100.623 . . . . . . . . 368 G N . 54031 1 485 . 1 . 1 107 107 GLY H H 1 8.93157 . . . . . . . . 369 G H . 54031 1 486 . 1 . 1 107 107 GLY C C 13 171.77809 . . . . . . . . 369 G C . 54031 1 487 . 1 . 1 107 107 GLY CA C 13 45.94061 . . . . . . . . 369 G CA . 54031 1 488 . 1 . 1 107 107 GLY N N 15 106.553 . . . . . . . . 369 G N . 54031 1 489 . 1 . 1 108 108 VAL H H 1 9.24935 . . . . . . . . 370 V H . 54031 1 490 . 1 . 1 108 108 VAL C C 13 171.72804 . . . . . . . . 370 V C . 54031 1 491 . 1 . 1 108 108 VAL CA C 13 61.27597 . . . . . . . . 370 V CA . 54031 1 492 . 1 . 1 108 108 VAL CB C 13 35.15857 . . . . . . . . 370 V CB . 54031 1 493 . 1 . 1 108 108 VAL N N 15 117.18042 . . . . . . . . 370 V N . 54031 1 494 . 1 . 1 109 109 VAL H H 1 7.64033 . . . . . . . . 371 V H . 54031 1 495 . 1 . 1 109 109 VAL C C 13 174.59909 . . . . . . . . 371 V C . 54031 1 496 . 1 . 1 109 109 VAL CA C 13 60.91241 . . . . . . . . 371 V CA . 54031 1 497 . 1 . 1 109 109 VAL CB C 13 33.97189 . . . . . . . . 371 V CB . 54031 1 498 . 1 . 1 109 109 VAL N N 15 124.90012 . . . . . . . . 371 V N . 54031 1 499 . 1 . 1 110 110 LEU H H 1 8.8627 . . . . . . . . 372 L H . 54031 1 500 . 1 . 1 110 110 LEU C C 13 173.43369 . . . . . . . . 372 L C . 54031 1 501 . 1 . 1 110 110 LEU CA C 13 53.63534 . . . . . . . . 372 L CA . 54031 1 502 . 1 . 1 110 110 LEU CB C 13 45.36172 . . . . . . . . 372 L CB . 54031 1 503 . 1 . 1 110 110 LEU N N 15 125.14629 . . . . . . . . 372 L N . 54031 1 504 . 1 . 1 111 111 GLY H H 1 6.12813 . . . . . . . . 373 G H . 54031 1 505 . 1 . 1 111 111 GLY C C 13 173.44833 . . . . . . . . 373 G C . 54031 1 506 . 1 . 1 111 111 GLY CA C 13 43.78869 . . . . . . . . 373 G CA . 54031 1 507 . 1 . 1 111 111 GLY N N 15 104.221 . . . . . . . . 373 G N . 54031 1 508 . 1 . 1 112 112 ILE H H 1 8.21673 . . . . . . . . 374 I H . 54031 1 509 . 1 . 1 112 112 ILE C C 13 175.05937 . . . . . . . . 374 I C . 54031 1 510 . 1 . 1 112 112 ILE CA C 13 62.04673 . . . . . . . . 374 I CA . 54031 1 511 . 1 . 1 112 112 ILE CB C 13 38.42001 . . . . . . . . 374 I CB . 54031 1 512 . 1 . 1 112 112 ILE N N 15 116.80934 . . . . . . . . 374 I N . 54031 1 513 . 1 . 1 113 113 ASN H H 1 8.08453 . . . . . . . . 375 N H . 54031 1 514 . 1 . 1 113 113 ASN C C 13 175.02408 . . . . . . . . 375 N C . 54031 1 515 . 1 . 1 113 113 ASN CA C 13 52.59746 . . . . . . . . 375 N CA . 54031 1 516 . 1 . 1 113 113 ASN CB C 13 38.14846 . . . . . . . . 375 N CB . 54031 1 517 . 1 . 1 113 113 ASN N N 15 116.65378 . . . . . . . . 375 N N . 54031 1 518 . 1 . 1 114 114 ALA H H 1 7.2249 . . . . . . . . 376 A H . 54031 1 519 . 1 . 1 114 114 ALA C C 13 173.70732 . . . . . . . . 376 A C . 54031 1 520 . 1 . 1 114 114 ALA CA C 13 51.105 . . . . . . . . 376 A CA . 54031 1 521 . 1 . 1 114 114 ALA CB C 13 20.61188 . . . . . . . . 376 A CB . 54031 1 522 . 1 . 1 114 114 ALA N N 15 122.13328 . . . . . . . . 376 A N . 54031 1 523 . 1 . 1 115 115 LYS H H 1 7.61126 . . . . . . . . 377 K H . 54031 1 524 . 1 . 1 115 115 LYS CA C 13 54.39066 . . . . . . . . 377 K CA . 54031 1 525 . 1 . 1 115 115 LYS CB C 13 36.44527 . . . . . . . . 377 K CB . 54031 1 526 . 1 . 1 115 115 LYS N N 15 114.12454 . . . . . . . . 377 K N . 54031 1 527 . 1 . 1 117 117 GLU C C 13 179.34067 . . . . . . . . 379 E C . 54031 1 528 . 1 . 1 117 117 GLU CA C 13 58.78372 . . . . . . . . 379 E CA . 54031 1 529 . 1 . 1 117 117 GLU CB C 13 29.7341 . . . . . . . . 379 E CB . 54031 1 530 . 1 . 1 118 118 ARG H H 1 8.07233 . . . . . . . . 380 R H . 54031 1 531 . 1 . 1 118 118 ARG C C 13 176.81923 . . . . . . . . 380 R C . 54031 1 532 . 1 . 1 118 118 ARG CA C 13 60.1479 . . . . . . . . 380 R CA . 54031 1 533 . 1 . 1 118 118 ARG CB C 13 30.27544 . . . . . . . . 380 R CB . 54031 1 534 . 1 . 1 118 118 ARG N N 15 121.35511 . . . . . . . . 380 R N . 54031 1 535 . 1 . 1 119 119 LEU H H 1 6.5657 . . . . . . . . 381 L H . 54031 1 536 . 1 . 1 119 119 LEU C C 13 178.36153 . . . . . . . . 381 L C . 54031 1 537 . 1 . 1 119 119 LEU CA C 13 56.88034 . . . . . . . . 381 L CA . 54031 1 538 . 1 . 1 119 119 LEU CB C 13 41.79948 . . . . . . . . 381 L CB . 54031 1 539 . 1 . 1 119 119 LEU N N 15 120.31618 . . . . . . . . 381 L N . 54031 1 540 . 1 . 1 120 120 LYS H H 1 8.04915 . . . . . . . . 382 K H . 54031 1 541 . 1 . 1 120 120 LYS C C 13 177.98526 . . . . . . . . 382 K C . 54031 1 542 . 1 . 1 120 120 LYS CA C 13 59.56812 . . . . . . . . 382 K CA . 54031 1 543 . 1 . 1 120 120 LYS CB C 13 33.1297 . . . . . . . . 382 K CB . 54031 1 544 . 1 . 1 120 120 LYS N N 15 117.12518 . . . . . . . . 382 K N . 54031 1 545 . 1 . 1 121 121 HIS H H 1 8.14263 . . . . . . . . 383 H H . 54031 1 546 . 1 . 1 121 121 HIS C C 13 176.95341 . . . . . . . . 383 H C . 54031 1 547 . 1 . 1 121 121 HIS CA C 13 57.79819 . . . . . . . . 383 H CA . 54031 1 548 . 1 . 1 121 121 HIS CB C 13 33.30606 . . . . . . . . 383 H CB . 54031 1 549 . 1 . 1 121 121 HIS N N 15 117.15562 . . . . . . . . 383 H N . 54031 1 550 . 1 . 1 122 122 TRP H H 1 7.23501 . . . . . . . . 384 W H . 54031 1 551 . 1 . 1 122 122 TRP C C 13 177.44672 . . . . . . . . 384 W C . 54031 1 552 . 1 . 1 122 122 TRP CA C 13 60.01038 . . . . . . . . 384 W CA . 54031 1 553 . 1 . 1 122 122 TRP CB C 13 30.98168 . . . . . . . . 384 W CB . 54031 1 554 . 1 . 1 122 122 TRP N N 15 117.17553 . . . . . . . . 384 W N . 54031 1 555 . 1 . 1 123 123 PHE H H 1 8.87267 . . . . . . . . 385 F H . 54031 1 556 . 1 . 1 123 123 PHE C C 13 177.9669 . . . . . . . . 385 F C . 54031 1 557 . 1 . 1 123 123 PHE CA C 13 61.74656 . . . . . . . . 385 F CA . 54031 1 558 . 1 . 1 123 123 PHE CB C 13 39.06904 . . . . . . . . 385 F CB . 54031 1 559 . 1 . 1 123 123 PHE N N 15 116.2224 . . . . . . . . 385 F N . 54031 1 560 . 1 . 1 124 124 ASP H H 1 9.17746 . . . . . . . . 386 D H . 54031 1 561 . 1 . 1 124 124 ASP C C 13 178.88116 . . . . . . . . 386 D C . 54031 1 562 . 1 . 1 124 124 ASP CA C 13 57.71997 . . . . . . . . 386 D CA . 54031 1 563 . 1 . 1 124 124 ASP CB C 13 39.965 . . . . . . . . 386 D CB . 54031 1 564 . 1 . 1 124 124 ASP N N 15 120.00287 . . . . . . . . 386 D N . 54031 1 565 . 1 . 1 125 125 CYS H H 1 7.72538 . . . . . . . . 387 C H . 54031 1 566 . 1 . 1 125 125 CYS C C 13 175.86243 . . . . . . . . 387 C C . 54031 1 567 . 1 . 1 125 125 CYS CA C 13 61.77422 . . . . . . . . 387 C CA . 54031 1 568 . 1 . 1 125 125 CYS CB C 13 26.04159 . . . . . . . . 387 C CB . 54031 1 569 . 1 . 1 125 125 CYS N N 15 119.97293 . . . . . . . . 387 C N . 54031 1 570 . 1 . 1 126 126 LEU H H 1 7.64905 . . . . . . . . 388 L H . 54031 1 571 . 1 . 1 126 126 LEU C C 13 179.83214 . . . . . . . . 388 L C . 54031 1 572 . 1 . 1 126 126 LEU CA C 13 57.91878 . . . . . . . . 388 L CA . 54031 1 573 . 1 . 1 126 126 LEU CB C 13 41.19401 . . . . . . . . 388 L CB . 54031 1 574 . 1 . 1 126 126 LEU N N 15 117.26523 . . . . . . . . 388 L N . 54031 1 575 . 1 . 1 127 127 LYS H H 1 8.19055 . . . . . . . . 389 K H . 54031 1 576 . 1 . 1 127 127 LYS C C 13 176.26985 . . . . . . . . 389 K C . 54031 1 577 . 1 . 1 127 127 LYS CA C 13 57.14357 . . . . . . . . 389 K CA . 54031 1 578 . 1 . 1 127 127 LYS CB C 13 33.2873 . . . . . . . . 389 K CB . 54031 1 579 . 1 . 1 127 127 LYS N N 15 115.90852 . . . . . . . . 389 K N . 54031 1 580 . 1 . 1 128 128 ASN H H 1 7.43647 . . . . . . . . 390 N H . 54031 1 581 . 1 . 1 128 128 ASN C C 13 172.93443 . . . . . . . . 390 N C . 54031 1 582 . 1 . 1 128 128 ASN CA C 13 51.60348 . . . . . . . . 390 N CA . 54031 1 583 . 1 . 1 128 128 ASN CB C 13 40.33342 . . . . . . . . 390 N CB . 54031 1 584 . 1 . 1 128 128 ASN N N 15 119.64824 . . . . . . . . 390 N N . 54031 1 585 . 1 . 1 129 129 LYS H H 1 8.18774 . . . . . . . . 391 K H . 54031 1 586 . 1 . 1 129 129 LYS C C 13 176.24673 . . . . . . . . 391 K C . 54031 1 587 . 1 . 1 129 129 LYS CA C 13 58.94954 . . . . . . . . 391 K CA . 54031 1 588 . 1 . 1 129 129 LYS CB C 13 33.07888 . . . . . . . . 391 K CB . 54031 1 589 . 1 . 1 129 129 LYS N N 15 120.27261 . . . . . . . . 391 K N . 54031 1 590 . 1 . 1 130 130 ASP H H 1 9.25766 . . . . . . . . 392 D H . 54031 1 591 . 1 . 1 130 130 ASP C C 13 173.8355 . . . . . . . . 392 D C . 54031 1 592 . 1 . 1 130 130 ASP CA C 13 57.68676 . . . . . . . . 392 D CA . 54031 1 593 . 1 . 1 130 130 ASP CB C 13 39.14662 . . . . . . . . 392 D CB . 54031 1 594 . 1 . 1 130 130 ASP N N 15 114.34835 . . . . . . . . 392 D N . 54031 1 595 . 1 . 1 131 131 LYS H H 1 7.89266 . . . . . . . . 393 K H . 54031 1 596 . 1 . 1 131 131 LYS C C 13 174.63313 . . . . . . . . 393 K C . 54031 1 597 . 1 . 1 131 131 LYS CA C 13 54.79972 . . . . . . . . 393 K CA . 54031 1 598 . 1 . 1 131 131 LYS CB C 13 34.68412 . . . . . . . . 393 K CB . 54031 1 599 . 1 . 1 131 131 LYS N N 15 118.87392 . . . . . . . . 393 K N . 54031 1 600 . 1 . 1 132 132 ARG H H 1 8.81439 . . . . . . . . 394 R H . 54031 1 601 . 1 . 1 132 132 ARG C C 13 175.58168 . . . . . . . . 394 R C . 54031 1 602 . 1 . 1 132 132 ARG CA C 13 55.97715 . . . . . . . . 394 R CA . 54031 1 603 . 1 . 1 132 132 ARG CB C 13 31.25489 . . . . . . . . 394 R CB . 54031 1 604 . 1 . 1 132 132 ARG N N 15 126.22126 . . . . . . . . 394 R N . 54031 1 605 . 1 . 1 133 133 ILE H H 1 9.32487 . . . . . . . . 395 I H . 54031 1 606 . 1 . 1 133 133 ILE CA C 13 59.93188 . . . . . . . . 395 I CA . 54031 1 607 . 1 . 1 133 133 ILE CB C 13 38.97946 . . . . . . . . 395 I CB . 54031 1 608 . 1 . 1 133 133 ILE N N 15 129.01219 . . . . . . . . 395 I N . 54031 1 609 . 1 . 1 134 134 GLU C C 13 174.83838 . . . . . . . . 396 E C . 54031 1 610 . 1 . 1 134 134 GLU CA C 13 55.0355 . . . . . . . . 396 E CA . 54031 1 611 . 1 . 1 134 134 GLU CB C 13 32.59807 . . . . . . . . 396 E CB . 54031 1 612 . 1 . 1 135 135 ARG H H 1 8.58309 . . . . . . . . 397 R H . 54031 1 613 . 1 . 1 135 135 ARG C C 13 174.44688 . . . . . . . . 397 R C . 54031 1 614 . 1 . 1 135 135 ARG CA C 13 54.34478 . . . . . . . . 397 R CA . 54031 1 615 . 1 . 1 135 135 ARG CB C 13 34.79739 . . . . . . . . 397 R CB . 54031 1 616 . 1 . 1 135 135 ARG N N 15 123.6643 . . . . . . . . 397 R N . 54031 1 617 . 1 . 1 136 136 TRP H H 1 8.37757 . . . . . . . . 398 W H . 54031 1 618 . 1 . 1 136 136 TRP C C 13 176.55331 . . . . . . . . 398 W C . 54031 1 619 . 1 . 1 136 136 TRP CA C 13 56.8029 . . . . . . . . 398 W CA . 54031 1 620 . 1 . 1 136 136 TRP CB C 13 31.131 . . . . . . . . 398 W CB . 54031 1 621 . 1 . 1 136 136 TRP N N 15 121.38154 . . . . . . . . 398 W N . 54031 1 622 . 1 . 1 137 137 HIS H H 1 9.59852 . . . . . . . . 399 H H . 54031 1 623 . 1 . 1 137 137 HIS C C 13 175.7759 . . . . . . . . 399 H C . 54031 1 624 . 1 . 1 137 137 HIS CA C 13 55.78542 . . . . . . . . 399 H CA . 54031 1 625 . 1 . 1 137 137 HIS CB C 13 36.99372 . . . . . . . . 399 H CB . 54031 1 626 . 1 . 1 137 137 HIS N N 15 118.17364 . . . . . . . . 399 H N . 54031 1 627 . 1 . 1 138 138 THR H H 1 8.73199 . . . . . . . . 400 T H . 54031 1 628 . 1 . 1 138 138 THR C C 13 173.8728 . . . . . . . . 400 T C . 54031 1 629 . 1 . 1 138 138 THR CA C 13 63.14656 . . . . . . . . 400 T CA . 54031 1 630 . 1 . 1 138 138 THR CB C 13 69.77764 . . . . . . . . 400 T CB . 54031 1 631 . 1 . 1 138 138 THR N N 15 119.17632 . . . . . . . . 400 T N . 54031 1 632 . 1 . 1 139 139 LEU H H 1 8.79958 . . . . . . . . 401 L H . 54031 1 633 . 1 . 1 139 139 LEU C C 13 176.71645 . . . . . . . . 401 L C . 54031 1 634 . 1 . 1 139 139 LEU CA C 13 53.64839 . . . . . . . . 401 L CA . 54031 1 635 . 1 . 1 139 139 LEU CB C 13 43.79142 . . . . . . . . 401 L CB . 54031 1 636 . 1 . 1 139 139 LEU N N 15 125.90649 . . . . . . . . 401 L N . 54031 1 637 . 1 . 1 140 140 THR H H 1 9.14224 . . . . . . . . 402 T H . 54031 1 638 . 1 . 1 140 140 THR C C 13 175.17781 . . . . . . . . 402 T C . 54031 1 639 . 1 . 1 140 140 THR CA C 13 59.50147 . . . . . . . . 402 T CA . 54031 1 640 . 1 . 1 140 140 THR CB C 13 71.67175 . . . . . . . . 402 T CB . 54031 1 641 . 1 . 1 140 140 THR N N 15 112.4027 . . . . . . . . 402 T N . 54031 1 642 . 1 . 1 141 141 ASN H H 1 8.71863 . . . . . . . . 403 N H . 54031 1 643 . 1 . 1 141 141 ASN C C 13 174.44612 . . . . . . . . 403 N C . 54031 1 644 . 1 . 1 141 141 ASN CA C 13 52.90602 . . . . . . . . 403 N CA . 54031 1 645 . 1 . 1 141 141 ASN CB C 13 37.61128 . . . . . . . . 403 N CB . 54031 1 646 . 1 . 1 141 141 ASN N N 15 118.50433 . . . . . . . . 403 N N . 54031 1 647 . 1 . 1 142 142 GLU H H 1 7.78695 . . . . . . . . 404 E H . 54031 1 648 . 1 . 1 142 142 GLU C C 13 175.0268 . . . . . . . . 404 E C . 54031 1 649 . 1 . 1 142 142 GLU CA C 13 55.81686 . . . . . . . . 404 E CA . 54031 1 650 . 1 . 1 142 142 GLU CB C 13 30.59386 . . . . . . . . 404 E CB . 54031 1 651 . 1 . 1 142 142 GLU N N 15 121.01696 . . . . . . . . 404 E N . 54031 1 652 . 1 . 1 143 143 ILE H H 1 8.26103 . . . . . . . . 405 I H . 54031 1 653 . 1 . 1 143 143 ILE CA C 13 58.5262 . . . . . . . . 405 I CA . 54031 1 654 . 1 . 1 143 143 ILE CB C 13 38.05943 . . . . . . . . 405 I CB . 54031 1 655 . 1 . 1 143 143 ILE N N 15 126.19631 . . . . . . . . 405 I N . 54031 1 656 . 1 . 1 144 144 PRO C C 13 177.33096 . . . . . . . . 406 P C . 54031 1 657 . 1 . 1 144 144 PRO CA C 13 63.5134 . . . . . . . . 406 P CA . 54031 1 658 . 1 . 1 144 144 PRO CB C 13 31.82798 . . . . . . . . 406 P CB . 54031 1 659 . 1 . 1 145 145 GLY H H 1 8.50844 . . . . . . . . 407 G H . 54031 1 660 . 1 . 1 145 145 GLY C C 13 173.93219 . . . . . . . . 407 G C . 54031 1 661 . 1 . 1 145 145 GLY CA C 13 45.3176 . . . . . . . . 407 G CA . 54031 1 662 . 1 . 1 145 145 GLY N N 15 110.69639 . . . . . . . . 407 G N . 54031 1 663 . 1 . 1 146 146 ALA H H 1 7.88545 . . . . . . . . 408 A H . 54031 1 664 . 1 . 1 146 146 ALA C C 13 177.56497 . . . . . . . . 408 A C . 54031 1 665 . 1 . 1 146 146 ALA CA C 13 52.61546 . . . . . . . . 408 A CA . 54031 1 666 . 1 . 1 146 146 ALA CB C 13 19.29092 . . . . . . . . 408 A CB . 54031 1 667 . 1 . 1 146 146 ALA N N 15 123.4314 . . . . . . . . 408 A N . 54031 1 668 . 1 . 1 147 147 VAL H H 1 8.07492 . . . . . . . . 409 V H . 54031 1 669 . 1 . 1 147 147 VAL C C 13 175.96323 . . . . . . . . 409 V C . 54031 1 670 . 1 . 1 147 147 VAL CA C 13 62.07764 . . . . . . . . 409 V CA . 54031 1 671 . 1 . 1 147 147 VAL CB C 13 32.76987 . . . . . . . . 409 V CB . 54031 1 672 . 1 . 1 147 147 VAL N N 15 119.46592 . . . . . . . . 409 V N . 54031 1 673 . 1 . 1 148 148 LEU H H 1 8.3556 . . . . . . . . 410 L H . 54031 1 674 . 1 . 1 148 148 LEU C C 13 176.95084 . . . . . . . . 410 L C . 54031 1 675 . 1 . 1 148 148 LEU CA C 13 54.89021 . . . . . . . . 410 L CA . 54031 1 676 . 1 . 1 148 148 LEU CB C 13 42.32204 . . . . . . . . 410 L CB . 54031 1 677 . 1 . 1 148 148 LEU N N 15 126.84963 . . . . . . . . 410 L N . 54031 1 678 . 1 . 1 149 149 SER H H 1 8.22745 . . . . . . . . 411 S H . 54031 1 679 . 1 . 1 149 149 SER C C 13 173.29927 . . . . . . . . 411 S C . 54031 1 680 . 1 . 1 149 149 SER CA C 13 58.00691 . . . . . . . . 411 S CA . 54031 1 681 . 1 . 1 149 149 SER CB C 13 64.2197 . . . . . . . . 411 S CB . 54031 1 682 . 1 . 1 149 149 SER N N 15 117.09091 . . . . . . . . 411 S N . 54031 1 683 . 1 . 1 150 150 ASP H H 1 7.96736 . . . . . . . . 412 D H . 54031 1 684 . 1 . 1 150 150 ASP CA C 13 55.93875 . . . . . . . . 412 D CA . 54031 1 685 . 1 . 1 150 150 ASP CB C 13 42.19099 . . . . . . . . 412 D CB . 54031 1 686 . 1 . 1 150 150 ASP N N 15 127.86304 . . . . . . . . 412 D N . 54031 1 stop_ save_