data_27789 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27789 _Entry.Title ; G335S TDP-43_267-414 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-02-15 _Entry.Accession_date 2019-02-15 _Entry.Last_release_date 2019-02-18 _Entry.Original_release_date 2019-02-18 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.6.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Alexander Conicella . E. . . 27789 2 Alexandra D'Ordine . M . . 27789 3 Nicolas Fawzi . L. . . 27789 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27789 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 257 27789 '15N chemical shifts' 142 27789 '1H chemical shifts' 142 27789 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2020-04-07 2019-02-15 update BMRB 'update entry citation' 27789 1 . . 2019-10-30 2019-02-15 original author 'original release' 27789 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 27788 'G335N TDP-43_267-414' 27789 BMRB 27790 'G335A TDP-43_267-414' 27789 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27789 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 32132204 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; TDP-43 alpha-helical structure tunes liquid-liquid phase separation and function ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Proc. Natl. Acad. Sci. U.S.A.' _Citation.Journal_name_full 'Proceedings of the National Academy of Sciences of the United States of America' _Citation.Journal_volume 117 _Citation.Journal_issue 11 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1091-6490 _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 5883 _Citation.Page_last 5894 _Citation.Year 2020 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Alexander Conicella A. E. . . 27789 1 2 Gregory Dignon G. L. . . 27789 1 3 Gul Zerze G. H. . . 27789 1 4 'Hermann Broder' Schmidt H. B. . . 27789 1 5 Alexandra D'Ordine A. M. . . 27789 1 6 Young Kim Y. C. . . 27789 1 7 Rajat Rohatgi R. . . . 27789 1 8 Yuna Ayala Y. M. . . 27789 1 9 Jeetain Mittal J. . . . 27789 1 10 Nicolas Fawzi N. L. . . 27789 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27789 _Assembly.ID 1 _Assembly.Name 'G335S TDP-43_267-414 Monomer' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'G335S TDP-43_267-414 Monomer' 1 $G335S_TDP-43_267-414 A . yes native no no . . . 27789 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_G335S_TDP-43_267-414 _Entity.Sf_category entity _Entity.Sf_framecode G335S_TDP-43_267-414 _Entity.Entry_ID 27789 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name G335S_TDP-43_267-414 _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 ; GHMNRQLERSGRFGGNPGGF GNQGGFGNSRGGGAGLGNNQ GSNMGGGMNFGAFSINPAMM AAAQAALQSSWSMMGMLASQ QNQSGPSGNNQNQGNMQREP NQAFGSGNNSYSGSNSGAAI GWGSASNAGSGSGFNGGFGS SMDSKSSGWGM ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 'Residues 1-3 comprise the cloning artifact left after removal of the N-terminal affinity tag by cleavage with TEV protease.' _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 151 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 264 GLY . 27789 1 2 265 HIS . 27789 1 3 266 MET . 27789 1 4 267 ASN . 27789 1 5 268 ARG . 27789 1 6 269 GLN . 27789 1 7 270 LEU . 27789 1 8 271 GLU . 27789 1 9 272 ARG . 27789 1 10 273 SER . 27789 1 11 274 GLY . 27789 1 12 275 ARG . 27789 1 13 276 PHE . 27789 1 14 277 GLY . 27789 1 15 278 GLY . 27789 1 16 279 ASN . 27789 1 17 280 PRO . 27789 1 18 281 GLY . 27789 1 19 282 GLY . 27789 1 20 283 PHE . 27789 1 21 284 GLY . 27789 1 22 285 ASN . 27789 1 23 286 GLN . 27789 1 24 287 GLY . 27789 1 25 288 GLY . 27789 1 26 289 PHE . 27789 1 27 290 GLY . 27789 1 28 291 ASN . 27789 1 29 292 SER . 27789 1 30 293 ARG . 27789 1 31 294 GLY . 27789 1 32 295 GLY . 27789 1 33 296 GLY . 27789 1 34 297 ALA . 27789 1 35 298 GLY . 27789 1 36 299 LEU . 27789 1 37 300 GLY . 27789 1 38 301 ASN . 27789 1 39 302 ASN . 27789 1 40 303 GLN . 27789 1 41 304 GLY . 27789 1 42 305 SER . 27789 1 43 306 ASN . 27789 1 44 307 MET . 27789 1 45 308 GLY . 27789 1 46 309 GLY . 27789 1 47 310 GLY . 27789 1 48 311 MET . 27789 1 49 312 ASN . 27789 1 50 313 PHE . 27789 1 51 314 GLY . 27789 1 52 315 ALA . 27789 1 53 316 PHE . 27789 1 54 317 SER . 27789 1 55 318 ILE . 27789 1 56 319 ASN . 27789 1 57 320 PRO . 27789 1 58 321 ALA . 27789 1 59 322 MET . 27789 1 60 323 MET . 27789 1 61 324 ALA . 27789 1 62 325 ALA . 27789 1 63 326 ALA . 27789 1 64 327 GLN . 27789 1 65 328 ALA . 27789 1 66 329 ALA . 27789 1 67 330 LEU . 27789 1 68 331 GLN . 27789 1 69 332 SER . 27789 1 70 333 SER . 27789 1 71 334 TRP . 27789 1 72 335 SER . 27789 1 73 336 MET . 27789 1 74 337 MET . 27789 1 75 338 GLY . 27789 1 76 339 MET . 27789 1 77 340 LEU . 27789 1 78 341 ALA . 27789 1 79 342 SER . 27789 1 80 343 GLN . 27789 1 81 344 GLN . 27789 1 82 345 ASN . 27789 1 83 346 GLN . 27789 1 84 347 SER . 27789 1 85 348 GLY . 27789 1 86 349 PRO . 27789 1 87 350 SER . 27789 1 88 351 GLY . 27789 1 89 352 ASN . 27789 1 90 353 ASN . 27789 1 91 354 GLN . 27789 1 92 355 ASN . 27789 1 93 356 GLN . 27789 1 94 357 GLY . 27789 1 95 358 ASN . 27789 1 96 359 MET . 27789 1 97 360 GLN . 27789 1 98 361 ARG . 27789 1 99 362 GLU . 27789 1 100 363 PRO . 27789 1 101 364 ASN . 27789 1 102 365 GLN . 27789 1 103 366 ALA . 27789 1 104 367 PHE . 27789 1 105 368 GLY . 27789 1 106 369 SER . 27789 1 107 370 GLY . 27789 1 108 371 ASN . 27789 1 109 372 ASN . 27789 1 110 373 SER . 27789 1 111 374 TYR . 27789 1 112 375 SER . 27789 1 113 376 GLY . 27789 1 114 377 SER . 27789 1 115 378 ASN . 27789 1 116 379 SER . 27789 1 117 380 GLY . 27789 1 118 381 ALA . 27789 1 119 382 ALA . 27789 1 120 383 ILE . 27789 1 121 384 GLY . 27789 1 122 385 TRP . 27789 1 123 386 GLY . 27789 1 124 387 SER . 27789 1 125 388 ALA . 27789 1 126 389 SER . 27789 1 127 390 ASN . 27789 1 128 391 ALA . 27789 1 129 392 GLY . 27789 1 130 393 SER . 27789 1 131 394 GLY . 27789 1 132 395 SER . 27789 1 133 396 GLY . 27789 1 134 397 PHE . 27789 1 135 398 ASN . 27789 1 136 399 GLY . 27789 1 137 400 GLY . 27789 1 138 401 PHE . 27789 1 139 402 GLY . 27789 1 140 403 SER . 27789 1 141 404 SER . 27789 1 142 405 MET . 27789 1 143 406 ASP . 27789 1 144 407 SER . 27789 1 145 408 LYS . 27789 1 146 409 SER . 27789 1 147 410 SER . 27789 1 148 411 GLY . 27789 1 149 412 TRP . 27789 1 150 413 GLY . 27789 1 151 414 MET . 27789 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 27789 1 . HIS 2 2 27789 1 . MET 3 3 27789 1 . ASN 4 4 27789 1 . ARG 5 5 27789 1 . GLN 6 6 27789 1 . LEU 7 7 27789 1 . GLU 8 8 27789 1 . ARG 9 9 27789 1 . SER 10 10 27789 1 . GLY 11 11 27789 1 . ARG 12 12 27789 1 . PHE 13 13 27789 1 . GLY 14 14 27789 1 . GLY 15 15 27789 1 . ASN 16 16 27789 1 . PRO 17 17 27789 1 . GLY 18 18 27789 1 . GLY 19 19 27789 1 . PHE 20 20 27789 1 . GLY 21 21 27789 1 . ASN 22 22 27789 1 . GLN 23 23 27789 1 . GLY 24 24 27789 1 . GLY 25 25 27789 1 . PHE 26 26 27789 1 . GLY 27 27 27789 1 . ASN 28 28 27789 1 . SER 29 29 27789 1 . ARG 30 30 27789 1 . GLY 31 31 27789 1 . GLY 32 32 27789 1 . GLY 33 33 27789 1 . ALA 34 34 27789 1 . GLY 35 35 27789 1 . LEU 36 36 27789 1 . GLY 37 37 27789 1 . ASN 38 38 27789 1 . ASN 39 39 27789 1 . GLN 40 40 27789 1 . GLY 41 41 27789 1 . SER 42 42 27789 1 . ASN 43 43 27789 1 . MET 44 44 27789 1 . GLY 45 45 27789 1 . GLY 46 46 27789 1 . GLY 47 47 27789 1 . MET 48 48 27789 1 . ASN 49 49 27789 1 . PHE 50 50 27789 1 . GLY 51 51 27789 1 . ALA 52 52 27789 1 . PHE 53 53 27789 1 . SER 54 54 27789 1 . ILE 55 55 27789 1 . ASN 56 56 27789 1 . PRO 57 57 27789 1 . ALA 58 58 27789 1 . MET 59 59 27789 1 . MET 60 60 27789 1 . ALA 61 61 27789 1 . ALA 62 62 27789 1 . ALA 63 63 27789 1 . GLN 64 64 27789 1 . ALA 65 65 27789 1 . ALA 66 66 27789 1 . LEU 67 67 27789 1 . GLN 68 68 27789 1 . SER 69 69 27789 1 . SER 70 70 27789 1 . TRP 71 71 27789 1 . SER 72 72 27789 1 . MET 73 73 27789 1 . MET 74 74 27789 1 . GLY 75 75 27789 1 . MET 76 76 27789 1 . LEU 77 77 27789 1 . ALA 78 78 27789 1 . SER 79 79 27789 1 . GLN 80 80 27789 1 . GLN 81 81 27789 1 . ASN 82 82 27789 1 . GLN 83 83 27789 1 . SER 84 84 27789 1 . GLY 85 85 27789 1 . PRO 86 86 27789 1 . SER 87 87 27789 1 . GLY 88 88 27789 1 . ASN 89 89 27789 1 . ASN 90 90 27789 1 . GLN 91 91 27789 1 . ASN 92 92 27789 1 . GLN 93 93 27789 1 . GLY 94 94 27789 1 . ASN 95 95 27789 1 . MET 96 96 27789 1 . GLN 97 97 27789 1 . ARG 98 98 27789 1 . GLU 99 99 27789 1 . PRO 100 100 27789 1 . ASN 101 101 27789 1 . GLN 102 102 27789 1 . ALA 103 103 27789 1 . PHE 104 104 27789 1 . GLY 105 105 27789 1 . SER 106 106 27789 1 . GLY 107 107 27789 1 . ASN 108 108 27789 1 . ASN 109 109 27789 1 . SER 110 110 27789 1 . TYR 111 111 27789 1 . SER 112 112 27789 1 . GLY 113 113 27789 1 . SER 114 114 27789 1 . ASN 115 115 27789 1 . SER 116 116 27789 1 . GLY 117 117 27789 1 . ALA 118 118 27789 1 . ALA 119 119 27789 1 . ILE 120 120 27789 1 . GLY 121 121 27789 1 . TRP 122 122 27789 1 . GLY 123 123 27789 1 . SER 124 124 27789 1 . ALA 125 125 27789 1 . SER 126 126 27789 1 . ASN 127 127 27789 1 . ALA 128 128 27789 1 . GLY 129 129 27789 1 . SER 130 130 27789 1 . GLY 131 131 27789 1 . SER 132 132 27789 1 . GLY 133 133 27789 1 . PHE 134 134 27789 1 . ASN 135 135 27789 1 . GLY 136 136 27789 1 . GLY 137 137 27789 1 . PHE 138 138 27789 1 . GLY 139 139 27789 1 . SER 140 140 27789 1 . SER 141 141 27789 1 . MET 142 142 27789 1 . ASP 143 143 27789 1 . SER 144 144 27789 1 . LYS 145 145 27789 1 . SER 146 146 27789 1 . SER 147 147 27789 1 . GLY 148 148 27789 1 . TRP 149 149 27789 1 . GLY 150 150 27789 1 . MET 151 151 27789 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 27789 _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 $G335S_TDP-43_267-414 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 27789 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 27789 _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 $G335S_TDP-43_267-414 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pJ411 . . . 27789 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27789 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'G335S TDP-43_267-414' '[U-99% 13C; U-99% 15N]' . . 1 $G335S_TDP-43_267-414 . . 20 . . uM . . . . 27789 1 2 MES 'natural abundance' . . . . . . 20 . . mM . . . . 27789 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 27789 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.1 . pH 27789 1 pressure 1 . atm 27789 1 temperature 298 . K 27789 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 27789 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 27789 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . collection 27789 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 27789 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 27789 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . processing 27789 2 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 27789 _Software.ID 3 _Software.Type . _Software.Name SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 27789 3 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'data analysis' 27789 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Bruker_Avance_III_850_MHz_1H _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_Avance_III_850_MHz_1H _NMR_spectrometer.Entry_ID 27789 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 850 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 27789 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 Bruker_Avance_III_850_MHz_1H Bruker Avance . 850 . . . 27789 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 27789 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $Bruker_Avance_III_850_MHz_1H . . . . . . . . . . . . . . . . 27789 1 2 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $Bruker_Avance_III_850_MHz_1H . . . . . . . . . . . . . . . . 27789 1 3 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $Bruker_Avance_III_850_MHz_1H . . . . . . . . . . . . . . . . 27789 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 27789 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _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 . . . . . 27789 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 27789 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 27789 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 27789 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 27789 1 2 '3D CBCA(CO)NH' . . . 27789 1 3 '3D HNCACB' . . . 27789 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 5 5 ARG CA C 13 56.482 0.000 . . . . . . . 268 R CA . 27789 1 2 . 1 . 1 5 5 ARG CB C 13 30.617 0.017 . . . . . . . 268 R CB . 27789 1 3 . 1 . 1 6 6 GLN H H 1 8.407 0.001 . . . . . . . 269 Q H . 27789 1 4 . 1 . 1 6 6 GLN CA C 13 56.348 0.092 . . . . . . . 269 Q CA . 27789 1 5 . 1 . 1 6 6 GLN CB C 13 29.172 0.009 . . . . . . . 269 Q CB . 27789 1 6 . 1 . 1 6 6 GLN N N 15 121.117 0.004 . . . . . . . 269 Q N . 27789 1 7 . 1 . 1 7 7 LEU H H 1 8.202 0.001 . . . . . . . 270 L H . 27789 1 8 . 1 . 1 7 7 LEU CA C 13 55.397 0.044 . . . . . . . 270 L CA . 27789 1 9 . 1 . 1 7 7 LEU CB C 13 42.265 0.018 . . . . . . . 270 L CB . 27789 1 10 . 1 . 1 7 7 LEU N N 15 122.918 0.007 . . . . . . . 270 L N . 27789 1 11 . 1 . 1 8 8 GLU H H 1 8.326 0.000 . . . . . . . 271 E H . 27789 1 12 . 1 . 1 8 8 GLU CA C 13 56.751 0.050 . . . . . . . 271 E CA . 27789 1 13 . 1 . 1 8 8 GLU CB C 13 30.233 0.017 . . . . . . . 271 E CB . 27789 1 14 . 1 . 1 8 8 GLU N N 15 121.839 0.013 . . . . . . . 271 E N . 27789 1 15 . 1 . 1 9 9 ARG H H 1 8.368 0.001 . . . . . . . 272 R H . 27789 1 16 . 1 . 1 9 9 ARG CA C 13 56.392 0.101 . . . . . . . 272 R CA . 27789 1 17 . 1 . 1 9 9 ARG CB C 13 30.619 0.053 . . . . . . . 272 R CB . 27789 1 18 . 1 . 1 9 9 ARG N N 15 121.849 0.007 . . . . . . . 272 R N . 27789 1 19 . 1 . 1 10 10 SER H H 1 8.278 0.001 . . . . . . . 273 S H . 27789 1 20 . 1 . 1 10 10 SER CA C 13 58.606 0.095 . . . . . . . 273 S CA . 27789 1 21 . 1 . 1 10 10 SER CB C 13 64.001 0.050 . . . . . . . 273 S CB . 27789 1 22 . 1 . 1 10 10 SER N N 15 116.318 0.003 . . . . . . . 273 S N . 27789 1 23 . 1 . 1 11 11 GLY H H 1 8.381 0.005 . . . . . . . 274 G H . 27789 1 24 . 1 . 1 11 11 GLY CA C 13 45.435 0.069 . . . . . . . 274 G CA . 27789 1 25 . 1 . 1 11 11 GLY N N 15 110.428 0.073 . . . . . . . 274 G N . 27789 1 26 . 1 . 1 12 12 ARG H H 1 8.069 0.001 . . . . . . . 275 R H . 27789 1 27 . 1 . 1 12 12 ARG CA C 13 56.323 0.030 . . . . . . . 275 R CA . 27789 1 28 . 1 . 1 12 12 ARG CB C 13 30.631 0.010 . . . . . . . 275 R CB . 27789 1 29 . 1 . 1 12 12 ARG N N 15 120.342 0.007 . . . . . . . 275 R N . 27789 1 30 . 1 . 1 13 13 PHE H H 1 8.315 0.002 . . . . . . . 276 F H . 27789 1 31 . 1 . 1 13 13 PHE CA C 13 57.638 0.055 . . . . . . . 276 F CA . 27789 1 32 . 1 . 1 13 13 PHE CB C 13 39.398 0.059 . . . . . . . 276 F CB . 27789 1 33 . 1 . 1 13 13 PHE N N 15 120.881 0.013 . . . . . . . 276 F N . 27789 1 34 . 1 . 1 14 14 GLY H H 1 8.268 0.003 . . . . . . . 277 G H . 27789 1 35 . 1 . 1 14 14 GLY CA C 13 45.386 0.076 . . . . . . . 277 G CA . 27789 1 36 . 1 . 1 14 14 GLY N N 15 110.687 0.032 . . . . . . . 277 G N . 27789 1 37 . 1 . 1 15 15 GLY H H 1 7.894 0.001 . . . . . . . 278 G H . 27789 1 38 . 1 . 1 15 15 GLY CA C 13 44.977 0.048 . . . . . . . 278 G CA . 27789 1 39 . 1 . 1 15 15 GLY N N 15 107.829 0.006 . . . . . . . 278 G N . 27789 1 40 . 1 . 1 16 16 ASN H H 1 8.335 0.000 . . . . . . . 279 N H . 27789 1 41 . 1 . 1 16 16 ASN CA C 13 51.338 0.000 . . . . . . . 279 N CA . 27789 1 42 . 1 . 1 16 16 ASN CB C 13 38.864 0.000 . . . . . . . 279 N CB . 27789 1 43 . 1 . 1 16 16 ASN N N 15 119.024 0.009 . . . . . . . 279 N N . 27789 1 44 . 1 . 1 17 17 PRO CA C 13 63.860 0.084 . . . . . . . 280 P CA . 27789 1 45 . 1 . 1 17 17 PRO CB C 13 31.905 0.017 . . . . . . . 280 P CB . 27789 1 46 . 1 . 1 18 18 GLY H H 1 8.385 0.002 . . . . . . . 281 G H . 27789 1 47 . 1 . 1 18 18 GLY CA C 13 45.373 0.043 . . . . . . . 281 G CA . 27789 1 48 . 1 . 1 18 18 GLY N N 15 108.613 0.003 . . . . . . . 281 G N . 27789 1 49 . 1 . 1 19 19 GLY H H 1 8.032 0.001 . . . . . . . 282 G H . 27789 1 50 . 1 . 1 19 19 GLY CA C 13 45.157 0.031 . . . . . . . 282 G CA . 27789 1 51 . 1 . 1 19 19 GLY N N 15 108.122 0.023 . . . . . . . 282 G N . 27789 1 52 . 1 . 1 20 20 PHE H H 1 8.139 0.004 . . . . . . . 283 F H . 27789 1 53 . 1 . 1 20 20 PHE CA C 13 57.936 0.028 . . . . . . . 283 F CA . 27789 1 54 . 1 . 1 20 20 PHE CB C 13 39.541 0.015 . . . . . . . 283 F CB . 27789 1 55 . 1 . 1 20 20 PHE N N 15 119.681 0.032 . . . . . . . 283 F N . 27789 1 56 . 1 . 1 21 21 GLY H H 1 8.394 0.001 . . . . . . . 284 G H . 27789 1 57 . 1 . 1 21 21 GLY CA C 13 45.477 0.053 . . . . . . . 284 G CA . 27789 1 58 . 1 . 1 21 21 GLY N N 15 110.246 0.011 . . . . . . . 284 G N . 27789 1 59 . 1 . 1 22 22 ASN H H 1 8.270 0.005 . . . . . . . 285 N H . 27789 1 60 . 1 . 1 22 22 ASN CA C 13 53.342 0.083 . . . . . . . 285 N CA . 27789 1 61 . 1 . 1 22 22 ASN CB C 13 38.782 0.026 . . . . . . . 285 N CB . 27789 1 62 . 1 . 1 22 22 ASN N N 15 118.576 0.068 . . . . . . . 285 N N . 27789 1 63 . 1 . 1 23 23 GLN H H 1 8.452 0.001 . . . . . . . 286 Q H . 27789 1 64 . 1 . 1 23 23 GLN CA C 13 56.294 0.020 . . . . . . . 286 Q CA . 27789 1 65 . 1 . 1 23 23 GLN CB C 13 29.218 0.023 . . . . . . . 286 Q CB . 27789 1 66 . 1 . 1 23 23 GLN N N 15 120.458 0.012 . . . . . . . 286 Q N . 27789 1 67 . 1 . 1 24 24 GLY H H 1 8.383 0.005 . . . . . . . 287 G H . 27789 1 68 . 1 . 1 24 24 GLY CA C 13 45.451 0.075 . . . . . . . 287 G CA . 27789 1 69 . 1 . 1 24 24 GLY N N 15 109.428 0.032 . . . . . . . 287 G N . 27789 1 70 . 1 . 1 25 25 GLY H H 1 8.106 0.000 . . . . . . . 288 G H . 27789 1 71 . 1 . 1 25 25 GLY CA C 13 45.162 0.038 . . . . . . . 288 G CA . 27789 1 72 . 1 . 1 25 25 GLY N N 15 108.276 0.004 . . . . . . . 288 G N . 27789 1 73 . 1 . 1 26 26 PHE H H 1 8.141 0.002 . . . . . . . 289 F H . 27789 1 74 . 1 . 1 26 26 PHE CA C 13 57.936 0.028 . . . . . . . 289 F CA . 27789 1 75 . 1 . 1 26 26 PHE CB C 13 39.541 0.015 . . . . . . . 289 F CB . 27789 1 76 . 1 . 1 26 26 PHE N N 15 119.667 0.022 . . . . . . . 289 F N . 27789 1 77 . 1 . 1 27 27 GLY H H 1 8.394 0.001 . . . . . . . 290 G H . 27789 1 78 . 1 . 1 27 27 GLY CA C 13 45.477 0.053 . . . . . . . 290 G CA . 27789 1 79 . 1 . 1 27 27 GLY N N 15 110.246 0.011 . . . . . . . 290 G N . 27789 1 80 . 1 . 1 28 28 ASN H H 1 8.272 0.001 . . . . . . . 291 N H . 27789 1 81 . 1 . 1 28 28 ASN CA C 13 53.238 0.131 . . . . . . . 291 N CA . 27789 1 82 . 1 . 1 28 28 ASN CB C 13 38.910 0.075 . . . . . . . 291 N CB . 27789 1 83 . 1 . 1 28 28 ASN N N 15 118.552 0.021 . . . . . . . 291 N N . 27789 1 84 . 1 . 1 29 29 SER H H 1 8.309 0.001 . . . . . . . 292 S H . 27789 1 85 . 1 . 1 29 29 SER CA C 13 58.778 0.085 . . . . . . . 292 S CA . 27789 1 86 . 1 . 1 29 29 SER CB C 13 63.768 0.065 . . . . . . . 292 S CB . 27789 1 87 . 1 . 1 29 29 SER N N 15 116.157 0.012 . . . . . . . 292 S N . 27789 1 88 . 1 . 1 30 30 ARG H H 1 8.369 0.002 . . . . . . . 293 R H . 27789 1 89 . 1 . 1 30 30 ARG CA C 13 56.327 0.014 . . . . . . . 293 R CA . 27789 1 90 . 1 . 1 30 30 ARG CB C 13 30.516 0.023 . . . . . . . 293 R CB . 27789 1 91 . 1 . 1 30 30 ARG N N 15 122.426 0.010 . . . . . . . 293 R N . 27789 1 92 . 1 . 1 31 31 GLY H H 1 8.323 0.001 . . . . . . . 294 G H . 27789 1 93 . 1 . 1 31 31 GLY CA C 13 45.361 0.050 . . . . . . . 294 G CA . 27789 1 94 . 1 . 1 31 31 GLY N N 15 109.458 0.008 . . . . . . . 294 G N . 27789 1 95 . 1 . 1 32 32 GLY H H 1 8.261 0.008 . . . . . . . 295 G H . 27789 1 96 . 1 . 1 32 32 GLY CA C 13 45.346 0.039 . . . . . . . 295 G CA . 27789 1 97 . 1 . 1 32 32 GLY N N 15 108.589 0.041 . . . . . . . 295 G N . 27789 1 98 . 1 . 1 33 33 GLY H H 1 8.290 0.001 . . . . . . . 296 G H . 27789 1 99 . 1 . 1 33 33 GLY CA C 13 45.250 0.048 . . . . . . . 296 G CA . 27789 1 100 . 1 . 1 33 33 GLY N N 15 108.757 0.010 . . . . . . . 296 G N . 27789 1 101 . 1 . 1 34 34 ALA H H 1 8.232 0.001 . . . . . . . 297 A H . 27789 1 102 . 1 . 1 34 34 ALA CA C 13 52.614 0.008 . . . . . . . 297 A CA . 27789 1 103 . 1 . 1 34 34 ALA CB C 13 19.265 0.023 . . . . . . . 297 A CB . 27789 1 104 . 1 . 1 34 34 ALA N N 15 123.632 0.005 . . . . . . . 297 A N . 27789 1 105 . 1 . 1 35 35 GLY H H 1 8.356 0.002 . . . . . . . 298 G H . 27789 1 106 . 1 . 1 35 35 GLY CA C 13 45.391 0.051 . . . . . . . 298 G CA . 27789 1 107 . 1 . 1 35 35 GLY N N 15 107.953 0.008 . . . . . . . 298 G N . 27789 1 108 . 1 . 1 36 36 LEU H H 1 8.096 0.000 . . . . . . . 299 L H . 27789 1 109 . 1 . 1 36 36 LEU CA C 13 55.245 0.029 . . . . . . . 299 L CA . 27789 1 110 . 1 . 1 36 36 LEU CB C 13 42.345 0.033 . . . . . . . 299 L CB . 27789 1 111 . 1 . 1 36 36 LEU N N 15 121.264 0.004 . . . . . . . 299 L N . 27789 1 112 . 1 . 1 37 37 GLY H H 1 8.413 0.002 . . . . . . . 300 G H . 27789 1 113 . 1 . 1 37 37 GLY CA C 13 45.483 0.057 . . . . . . . 300 G CA . 27789 1 114 . 1 . 1 37 37 GLY N N 15 109.119 0.028 . . . . . . . 300 G N . 27789 1 115 . 1 . 1 38 38 ASN H H 1 8.272 0.001 . . . . . . . 301 N H . 27789 1 116 . 1 . 1 38 38 ASN CA C 13 53.237 0.152 . . . . . . . 301 N CA . 27789 1 117 . 1 . 1 38 38 ASN CB C 13 38.797 0.022 . . . . . . . 301 N CB . 27789 1 118 . 1 . 1 38 38 ASN N N 15 118.552 0.021 . . . . . . . 301 N N . 27789 1 119 . 1 . 1 39 39 ASN H H 1 8.457 0.002 . . . . . . . 302 N H . 27789 1 120 . 1 . 1 39 39 ASN CA C 13 53.467 0.056 . . . . . . . 302 N CA . 27789 1 121 . 1 . 1 39 39 ASN CB C 13 38.688 0.011 . . . . . . . 302 N CB . 27789 1 122 . 1 . 1 39 39 ASN N N 15 119.015 0.009 . . . . . . . 302 N N . 27789 1 123 . 1 . 1 40 40 GLN H H 1 8.336 0.001 . . . . . . . 303 Q H . 27789 1 124 . 1 . 1 40 40 GLN CA C 13 56.304 0.025 . . . . . . . 303 Q CA . 27789 1 125 . 1 . 1 40 40 GLN CB C 13 29.233 0.017 . . . . . . . 303 Q CB . 27789 1 126 . 1 . 1 40 40 GLN N N 15 120.384 0.016 . . . . . . . 303 Q N . 27789 1 127 . 1 . 1 41 41 GLY H H 1 8.385 0.005 . . . . . . . 304 G H . 27789 1 128 . 1 . 1 41 41 GLY CA C 13 45.427 0.082 . . . . . . . 304 G CA . 27789 1 129 . 1 . 1 41 41 GLY N N 15 109.449 0.029 . . . . . . . 304 G N . 27789 1 130 . 1 . 1 42 42 SER H H 1 8.175 0.001 . . . . . . . 305 S H . 27789 1 131 . 1 . 1 42 42 SER CA C 13 58.457 0.135 . . . . . . . 305 S CA . 27789 1 132 . 1 . 1 42 42 SER CB C 13 63.935 0.053 . . . . . . . 305 S CB . 27789 1 133 . 1 . 1 42 42 SER N N 15 115.421 0.039 . . . . . . . 305 S N . 27789 1 134 . 1 . 1 43 43 ASN H H 1 8.491 0.001 . . . . . . . 306 N H . 27789 1 135 . 1 . 1 43 43 ASN CA C 13 53.397 0.081 . . . . . . . 306 N CA . 27789 1 136 . 1 . 1 43 43 ASN CB C 13 38.554 0.007 . . . . . . . 306 N CB . 27789 1 137 . 1 . 1 43 43 ASN N N 15 120.446 0.017 . . . . . . . 306 N N . 27789 1 138 . 1 . 1 44 44 MET H H 1 8.303 0.002 . . . . . . . 307 M H . 27789 1 139 . 1 . 1 44 44 MET CA C 13 55.685 0.068 . . . . . . . 307 M CA . 27789 1 140 . 1 . 1 44 44 MET CB C 13 32.570 0.053 . . . . . . . 307 M CB . 27789 1 141 . 1 . 1 44 44 MET N N 15 120.306 0.057 . . . . . . . 307 M N . 27789 1 142 . 1 . 1 45 45 GLY H H 1 8.373 0.002 . . . . . . . 308 G H . 27789 1 143 . 1 . 1 45 45 GLY CA C 13 45.493 0.033 . . . . . . . 308 G CA . 27789 1 144 . 1 . 1 45 45 GLY N N 15 109.524 0.036 . . . . . . . 308 G N . 27789 1 145 . 1 . 1 46 46 GLY H H 1 8.233 0.002 . . . . . . . 309 G H . 27789 1 146 . 1 . 1 46 46 GLY CA C 13 45.434 0.068 . . . . . . . 309 G CA . 27789 1 147 . 1 . 1 46 46 GLY N N 15 108.581 0.002 . . . . . . . 309 G N . 27789 1 148 . 1 . 1 47 47 GLY H H 1 8.272 0.000 . . . . . . . 310 G H . 27789 1 149 . 1 . 1 47 47 GLY CA C 13 45.316 0.061 . . . . . . . 310 G CA . 27789 1 150 . 1 . 1 47 47 GLY N N 15 108.530 0.014 . . . . . . . 310 G N . 27789 1 151 . 1 . 1 48 48 MET H H 1 8.172 0.001 . . . . . . . 311 M H . 27789 1 152 . 1 . 1 48 48 MET CA C 13 55.416 0.048 . . . . . . . 311 M CA . 27789 1 153 . 1 . 1 48 48 MET CB C 13 32.794 0.017 . . . . . . . 311 M CB . 27789 1 154 . 1 . 1 48 48 MET N N 15 119.351 0.002 . . . . . . . 311 M N . 27789 1 155 . 1 . 1 49 49 ASN H H 1 8.314 0.001 . . . . . . . 312 N H . 27789 1 156 . 1 . 1 49 49 ASN CA C 13 52.984 0.078 . . . . . . . 312 N CA . 27789 1 157 . 1 . 1 49 49 ASN CB C 13 38.755 0.007 . . . . . . . 312 N CB . 27789 1 158 . 1 . 1 49 49 ASN N N 15 119.380 0.009 . . . . . . . 312 N N . 27789 1 159 . 1 . 1 50 50 PHE H H 1 8.211 0.001 . . . . . . . 313 F H . 27789 1 160 . 1 . 1 50 50 PHE CA C 13 58.148 0.086 . . . . . . . 313 F CA . 27789 1 161 . 1 . 1 50 50 PHE CB C 13 39.315 0.036 . . . . . . . 313 F CB . 27789 1 162 . 1 . 1 50 50 PHE N N 15 120.883 0.027 . . . . . . . 313 F N . 27789 1 163 . 1 . 1 51 51 GLY H H 1 8.281 0.001 . . . . . . . 314 G H . 27789 1 164 . 1 . 1 51 51 GLY CA C 13 45.507 0.041 . . . . . . . 314 G CA . 27789 1 165 . 1 . 1 51 51 GLY N N 15 109.876 0.024 . . . . . . . 314 G N . 27789 1 166 . 1 . 1 52 52 ALA H H 1 7.994 0.001 . . . . . . . 315 A H . 27789 1 167 . 1 . 1 52 52 ALA CA C 13 52.635 0.021 . . . . . . . 315 A CA . 27789 1 168 . 1 . 1 52 52 ALA CB C 13 19.048 0.020 . . . . . . . 315 A CB . 27789 1 169 . 1 . 1 52 52 ALA N N 15 123.573 0.006 . . . . . . . 315 A N . 27789 1 170 . 1 . 1 53 53 PHE H H 1 8.024 0.001 . . . . . . . 316 F H . 27789 1 171 . 1 . 1 53 53 PHE CA C 13 57.556 0.063 . . . . . . . 316 F CA . 27789 1 172 . 1 . 1 53 53 PHE CB C 13 39.522 0.016 . . . . . . . 316 F CB . 27789 1 173 . 1 . 1 53 53 PHE N N 15 118.138 0.009 . . . . . . . 316 F N . 27789 1 174 . 1 . 1 54 54 SER H H 1 8.013 0.002 . . . . . . . 317 S H . 27789 1 175 . 1 . 1 54 54 SER CA C 13 58.123 0.040 . . . . . . . 317 S CA . 27789 1 176 . 1 . 1 54 54 SER CB C 13 64.000 0.040 . . . . . . . 317 S CB . 27789 1 177 . 1 . 1 54 54 SER N N 15 116.590 0.030 . . . . . . . 317 S N . 27789 1 178 . 1 . 1 55 55 ILE H H 1 7.985 0.001 . . . . . . . 318 I H . 27789 1 179 . 1 . 1 55 55 ILE CA C 13 60.837 0.093 . . . . . . . 318 I CA . 27789 1 180 . 1 . 1 55 55 ILE CB C 13 38.948 0.062 . . . . . . . 318 I CB . 27789 1 181 . 1 . 1 55 55 ILE N N 15 121.339 0.015 . . . . . . . 318 I N . 27789 1 182 . 1 . 1 56 56 ASN H H 1 8.242 0.001 . . . . . . . 319 N H . 27789 1 183 . 1 . 1 56 56 ASN CA C 13 51.196 0.000 . . . . . . . 319 N CA . 27789 1 184 . 1 . 1 56 56 ASN CB C 13 38.912 0.000 . . . . . . . 319 N CB . 27789 1 185 . 1 . 1 56 56 ASN N N 15 123.316 0.011 . . . . . . . 319 N N . 27789 1 186 . 1 . 1 57 57 PRO CA C 13 64.658 0.099 . . . . . . . 320 P CA . 27789 1 187 . 1 . 1 57 57 PRO CB C 13 31.998 0.010 . . . . . . . 320 P CB . 27789 1 188 . 1 . 1 58 58 ALA H H 1 8.119 0.002 . . . . . . . 321 A H . 27789 1 189 . 1 . 1 58 58 ALA CA C 13 53.928 0.092 . . . . . . . 321 A CA . 27789 1 190 . 1 . 1 58 58 ALA CB C 13 18.501 0.018 . . . . . . . 321 A CB . 27789 1 191 . 1 . 1 58 58 ALA N N 15 121.186 0.005 . . . . . . . 321 A N . 27789 1 192 . 1 . 1 59 59 MET H H 1 7.949 0.002 . . . . . . . 322 M H . 27789 1 193 . 1 . 1 59 59 MET CA C 13 56.431 0.018 . . . . . . . 322 M CA . 27789 1 194 . 1 . 1 59 59 MET CB C 13 32.724 0.062 . . . . . . . 322 M CB . 27789 1 195 . 1 . 1 59 59 MET N N 15 118.050 0.011 . . . . . . . 322 M N . 27789 1 196 . 1 . 1 60 60 MET H H 1 7.959 0.001 . . . . . . . 323 M H . 27789 1 197 . 1 . 1 60 60 MET CA C 13 56.892 0.107 . . . . . . . 323 M CA . 27789 1 198 . 1 . 1 60 60 MET CB C 13 32.661 0.068 . . . . . . . 323 M CB . 27789 1 199 . 1 . 1 60 60 MET N N 15 120.260 0.007 . . . . . . . 323 M N . 27789 1 200 . 1 . 1 61 61 ALA H H 1 8.162 0.001 . . . . . . . 324 A H . 27789 1 201 . 1 . 1 61 61 ALA CA C 13 53.839 0.024 . . . . . . . 324 A CA . 27789 1 202 . 1 . 1 61 61 ALA CB C 13 18.541 0.012 . . . . . . . 324 A CB . 27789 1 203 . 1 . 1 61 61 ALA N N 15 123.362 0.017 . . . . . . . 324 A N . 27789 1 204 . 1 . 1 62 62 ALA H H 1 8.042 0.000 . . . . . . . 325 A H . 27789 1 205 . 1 . 1 62 62 ALA CA C 13 53.808 0.007 . . . . . . . 325 A CA . 27789 1 206 . 1 . 1 62 62 ALA CB C 13 18.564 0.010 . . . . . . . 325 A CB . 27789 1 207 . 1 . 1 62 62 ALA N N 15 121.987 0.021 . . . . . . . 325 A N . 27789 1 208 . 1 . 1 63 63 ALA H H 1 8.042 0.000 . . . . . . . 326 A H . 27789 1 209 . 1 . 1 63 63 ALA CA C 13 53.748 0.071 . . . . . . . 326 A CA . 27789 1 210 . 1 . 1 63 63 ALA CB C 13 18.587 0.025 . . . . . . . 326 A CB . 27789 1 211 . 1 . 1 63 63 ALA N N 15 121.965 0.023 . . . . . . . 326 A N . 27789 1 212 . 1 . 1 64 64 GLN H H 1 8.057 0.001 . . . . . . . 327 Q H . 27789 1 213 . 1 . 1 64 64 GLN CA C 13 57.325 0.094 . . . . . . . 327 Q CA . 27789 1 214 . 1 . 1 64 64 GLN CB C 13 28.836 0.012 . . . . . . . 327 Q CB . 27789 1 215 . 1 . 1 64 64 GLN N N 15 118.052 0.007 . . . . . . . 327 Q N . 27789 1 216 . 1 . 1 65 65 ALA H H 1 8.048 0.001 . . . . . . . 328 A H . 27789 1 217 . 1 . 1 65 65 ALA CA C 13 53.763 0.003 . . . . . . . 328 A CA . 27789 1 218 . 1 . 1 65 65 ALA CB C 13 18.592 0.011 . . . . . . . 328 A CB . 27789 1 219 . 1 . 1 65 65 ALA N N 15 123.083 0.008 . . . . . . . 328 A N . 27789 1 220 . 1 . 1 66 66 ALA H H 1 7.913 0.000 . . . . . . . 329 A H . 27789 1 221 . 1 . 1 66 66 ALA CA C 13 53.389 0.109 . . . . . . . 329 A CA . 27789 1 222 . 1 . 1 66 66 ALA CB C 13 18.672 0.028 . . . . . . . 329 A CB . 27789 1 223 . 1 . 1 66 66 ALA N N 15 121.151 0.005 . . . . . . . 329 A N . 27789 1 224 . 1 . 1 67 67 LEU H H 1 7.836 0.001 . . . . . . . 330 L H . 27789 1 225 . 1 . 1 67 67 LEU CA C 13 56.031 0.073 . . . . . . . 330 L CA . 27789 1 226 . 1 . 1 67 67 LEU CB C 13 42.104 0.013 . . . . . . . 330 L CB . 27789 1 227 . 1 . 1 67 67 LEU N N 15 119.843 0.006 . . . . . . . 330 L N . 27789 1 228 . 1 . 1 68 68 GLN H H 1 8.055 0.001 . . . . . . . 331 Q H . 27789 1 229 . 1 . 1 68 68 GLN CA C 13 56.582 0.027 . . . . . . . 331 Q CA . 27789 1 230 . 1 . 1 68 68 GLN CB C 13 28.956 0.014 . . . . . . . 331 Q CB . 27789 1 231 . 1 . 1 68 68 GLN N N 15 119.198 0.010 . . . . . . . 331 Q N . 27789 1 232 . 1 . 1 69 69 SER H H 1 8.142 0.001 . . . . . . . 332 S H . 27789 1 233 . 1 . 1 69 69 SER CA C 13 59.119 0.019 . . . . . . . 332 S CA . 27789 1 234 . 1 . 1 69 69 SER CB C 13 63.593 0.031 . . . . . . . 332 S CB . 27789 1 235 . 1 . 1 69 69 SER N N 15 115.586 0.012 . . . . . . . 332 S N . 27789 1 236 . 1 . 1 70 70 SER H H 1 8.145 0.001 . . . . . . . 333 S H . 27789 1 237 . 1 . 1 70 70 SER CA C 13 59.298 0.037 . . . . . . . 333 S CA . 27789 1 238 . 1 . 1 70 70 SER CB C 13 63.465 0.047 . . . . . . . 333 S CB . 27789 1 239 . 1 . 1 70 70 SER N N 15 117.275 0.005 . . . . . . . 333 S N . 27789 1 240 . 1 . 1 71 71 TRP H H 1 8.051 0.001 . . . . . . . 334 W H . 27789 1 241 . 1 . 1 71 71 TRP CA C 13 58.135 0.073 . . . . . . . 334 W CA . 27789 1 242 . 1 . 1 71 71 TRP CB C 13 29.313 0.021 . . . . . . . 334 W CB . 27789 1 243 . 1 . 1 71 71 TRP N N 15 122.518 0.013 . . . . . . . 334 W N . 27789 1 244 . 1 . 1 72 72 SER H H 1 7.983 0.002 . . . . . . . 335 S H . 27789 1 245 . 1 . 1 72 72 SER CA C 13 59.158 0.014 . . . . . . . 335 S CA . 27789 1 246 . 1 . 1 72 72 SER CB C 13 63.595 0.025 . . . . . . . 335 S CB . 27789 1 247 . 1 . 1 72 72 SER N N 15 116.036 0.015 . . . . . . . 335 S N . 27789 1 248 . 1 . 1 73 73 MET H H 1 8.068 0.001 . . . . . . . 336 M H . 27789 1 249 . 1 . 1 73 73 MET CA C 13 56.346 0.039 . . . . . . . 336 M CA . 27789 1 250 . 1 . 1 73 73 MET CB C 13 32.341 0.084 . . . . . . . 336 M CB . 27789 1 251 . 1 . 1 73 73 MET N N 15 121.258 0.006 . . . . . . . 336 M N . 27789 1 252 . 1 . 1 74 74 MET H H 1 8.081 0.001 . . . . . . . 337 M H . 27789 1 253 . 1 . 1 74 74 MET CA C 13 56.402 0.012 . . . . . . . 337 M CA . 27789 1 254 . 1 . 1 74 74 MET CB C 13 32.496 0.055 . . . . . . . 337 M CB . 27789 1 255 . 1 . 1 74 74 MET N N 15 119.180 0.010 . . . . . . . 337 M N . 27789 1 256 . 1 . 1 75 75 GLY H H 1 8.218 0.002 . . . . . . . 338 G H . 27789 1 257 . 1 . 1 75 75 GLY CA C 13 45.812 0.041 . . . . . . . 338 G CA . 27789 1 258 . 1 . 1 75 75 GLY N N 15 108.945 0.012 . . . . . . . 338 G N . 27789 1 259 . 1 . 1 76 76 MET H H 1 8.015 0.001 . . . . . . . 339 M H . 27789 1 260 . 1 . 1 76 76 MET CA C 13 56.109 0.000 . . . . . . . 339 M CA . 27789 1 261 . 1 . 1 76 76 MET CB C 13 32.851 0.036 . . . . . . . 339 M CB . 27789 1 262 . 1 . 1 76 76 MET N N 15 119.728 0.003 . . . . . . . 339 M N . 27789 1 263 . 1 . 1 77 77 LEU H H 1 8.134 0.002 . . . . . . . 340 L H . 27789 1 264 . 1 . 1 77 77 LEU CA C 13 55.583 0.083 . . . . . . . 340 L CA . 27789 1 265 . 1 . 1 77 77 LEU CB C 13 42.235 0.028 . . . . . . . 340 L CB . 27789 1 266 . 1 . 1 77 77 LEU N N 15 122.066 0.006 . . . . . . . 340 L N . 27789 1 267 . 1 . 1 78 78 ALA H H 1 8.178 0.008 . . . . . . . 341 A H . 27789 1 268 . 1 . 1 78 78 ALA CA C 13 53.219 0.088 . . . . . . . 341 A CA . 27789 1 269 . 1 . 1 78 78 ALA CB C 13 18.932 0.046 . . . . . . . 341 A CB . 27789 1 270 . 1 . 1 78 78 ALA N N 15 123.906 0.073 . . . . . . . 341 A N . 27789 1 271 . 1 . 1 79 79 SER H H 1 8.065 0.000 . . . . . . . 342 S H . 27789 1 272 . 1 . 1 79 79 SER CA C 13 58.880 0.060 . . . . . . . 342 S CA . 27789 1 273 . 1 . 1 79 79 SER CB C 13 63.662 0.050 . . . . . . . 342 S CB . 27789 1 274 . 1 . 1 79 79 SER N N 15 113.700 0.008 . . . . . . . 342 S N . 27789 1 275 . 1 . 1 80 80 GLN H H 1 8.177 0.002 . . . . . . . 343 Q H . 27789 1 276 . 1 . 1 80 80 GLN CA C 13 56.212 0.050 . . . . . . . 343 Q CA . 27789 1 277 . 1 . 1 80 80 GLN CB C 13 29.267 0.000 . . . . . . . 343 Q CB . 27789 1 278 . 1 . 1 80 80 GLN N N 15 121.332 0.013 . . . . . . . 343 Q N . 27789 1 279 . 1 . 1 81 81 GLN H H 1 8.216 0.001 . . . . . . . 344 Q H . 27789 1 280 . 1 . 1 81 81 GLN CA C 13 56.247 0.058 . . . . . . . 344 Q CA . 27789 1 281 . 1 . 1 81 81 GLN CB C 13 29.323 0.030 . . . . . . . 344 Q CB . 27789 1 282 . 1 . 1 81 81 GLN N N 15 120.228 0.009 . . . . . . . 344 Q N . 27789 1 283 . 1 . 1 82 82 ASN H H 1 8.393 0.008 . . . . . . . 345 N H . 27789 1 284 . 1 . 1 82 82 ASN CA C 13 53.484 0.042 . . . . . . . 345 N CA . 27789 1 285 . 1 . 1 82 82 ASN CB C 13 38.772 0.043 . . . . . . . 345 N CB . 27789 1 286 . 1 . 1 82 82 ASN N N 15 119.204 0.012 . . . . . . . 345 N N . 27789 1 287 . 1 . 1 83 83 GLN H H 1 8.348 0.001 . . . . . . . 346 Q H . 27789 1 288 . 1 . 1 83 83 GLN CA C 13 56.081 0.082 . . . . . . . 346 Q CA . 27789 1 289 . 1 . 1 83 83 GLN CB C 13 29.380 0.001 . . . . . . . 346 Q CB . 27789 1 290 . 1 . 1 83 83 GLN N N 15 120.616 0.026 . . . . . . . 346 Q N . 27789 1 291 . 1 . 1 84 84 SER H H 1 8.334 0.001 . . . . . . . 347 S H . 27789 1 292 . 1 . 1 84 84 SER CA C 13 58.469 0.117 . . . . . . . 347 S CA . 27789 1 293 . 1 . 1 84 84 SER CB C 13 64.067 0.039 . . . . . . . 347 S CB . 27789 1 294 . 1 . 1 84 84 SER N N 15 116.601 0.031 . . . . . . . 347 S N . 27789 1 295 . 1 . 1 85 85 GLY H H 1 8.187 0.001 . . . . . . . 348 G H . 27789 1 296 . 1 . 1 85 85 GLY CA C 13 44.699 0.000 . . . . . . . 348 G CA . 27789 1 297 . 1 . 1 85 85 GLY N N 15 110.460 0.015 . . . . . . . 348 G N . 27789 1 298 . 1 . 1 86 86 PRO CA C 13 63.361 0.000 . . . . . . . 349 P CA . 27789 1 299 . 1 . 1 86 86 PRO CB C 13 32.073 0.007 . . . . . . . 349 P CB . 27789 1 300 . 1 . 1 87 87 SER H H 1 8.443 0.001 . . . . . . . 350 S H . 27789 1 301 . 1 . 1 87 87 SER CA C 13 58.568 0.103 . . . . . . . 350 S CA . 27789 1 302 . 1 . 1 87 87 SER CB C 13 63.973 0.077 . . . . . . . 350 S CB . 27789 1 303 . 1 . 1 87 87 SER N N 15 115.842 0.017 . . . . . . . 350 S N . 27789 1 304 . 1 . 1 88 88 GLY H H 1 8.321 0.001 . . . . . . . 351 G H . 27789 1 305 . 1 . 1 88 88 GLY CA C 13 45.475 0.052 . . . . . . . 351 G CA . 27789 1 306 . 1 . 1 88 88 GLY N N 15 110.348 0.009 . . . . . . . 351 G N . 27789 1 307 . 1 . 1 89 89 ASN H H 1 8.271 0.002 . . . . . . . 352 N H . 27789 1 308 . 1 . 1 89 89 ASN CA C 13 53.255 0.135 . . . . . . . 352 N CA . 27789 1 309 . 1 . 1 89 89 ASN CB C 13 38.808 0.011 . . . . . . . 352 N CB . 27789 1 310 . 1 . 1 89 89 ASN N N 15 118.522 0.039 . . . . . . . 352 N N . 27789 1 311 . 1 . 1 90 90 ASN H H 1 8.431 0.002 . . . . . . . 353 N H . 27789 1 312 . 1 . 1 90 90 ASN CA C 13 53.551 0.065 . . . . . . . 353 N CA . 27789 1 313 . 1 . 1 90 90 ASN CB C 13 38.650 0.042 . . . . . . . 353 N CB . 27789 1 314 . 1 . 1 90 90 ASN N N 15 119.054 0.012 . . . . . . . 353 N N . 27789 1 315 . 1 . 1 91 91 GLN H H 1 8.360 0.002 . . . . . . . 354 Q H . 27789 1 316 . 1 . 1 91 91 GLN CA C 13 56.308 0.023 . . . . . . . 354 Q CA . 27789 1 317 . 1 . 1 91 91 GLN CB C 13 29.194 0.018 . . . . . . . 354 Q CB . 27789 1 318 . 1 . 1 91 91 GLN N N 15 120.027 0.011 . . . . . . . 354 Q N . 27789 1 319 . 1 . 1 92 92 ASN H H 1 8.426 0.003 . . . . . . . 355 N H . 27789 1 320 . 1 . 1 92 92 ASN CA C 13 53.551 0.065 . . . . . . . 355 N CA . 27789 1 321 . 1 . 1 92 92 ASN CB C 13 38.650 0.042 . . . . . . . 355 N CB . 27789 1 322 . 1 . 1 92 92 ASN N N 15 119.032 0.016 . . . . . . . 355 N N . 27789 1 323 . 1 . 1 93 93 GLN H H 1 8.359 0.002 . . . . . . . 356 Q H . 27789 1 324 . 1 . 1 93 93 GLN CA C 13 56.338 0.033 . . . . . . . 356 Q CA . 27789 1 325 . 1 . 1 93 93 GLN CB C 13 29.220 0.032 . . . . . . . 356 Q CB . 27789 1 326 . 1 . 1 93 93 GLN N N 15 120.031 0.006 . . . . . . . 356 Q N . 27789 1 327 . 1 . 1 94 94 GLY H H 1 8.406 0.002 . . . . . . . 357 G H . 27789 1 328 . 1 . 1 94 94 GLY CA C 13 45.483 0.057 . . . . . . . 357 G CA . 27789 1 329 . 1 . 1 94 94 GLY N N 15 109.243 0.040 . . . . . . . 357 G N . 27789 1 330 . 1 . 1 95 95 ASN H H 1 8.271 0.002 . . . . . . . 358 N H . 27789 1 331 . 1 . 1 95 95 ASN CA C 13 53.315 0.072 . . . . . . . 358 N CA . 27789 1 332 . 1 . 1 95 95 ASN CB C 13 38.761 0.063 . . . . . . . 358 N CB . 27789 1 333 . 1 . 1 95 95 ASN N N 15 118.522 0.039 . . . . . . . 358 N N . 27789 1 334 . 1 . 1 96 96 MET H H 1 8.285 0.008 . . . . . . . 359 M H . 27789 1 335 . 1 . 1 96 96 MET CA C 13 55.671 0.098 . . . . . . . 359 M CA . 27789 1 336 . 1 . 1 96 96 MET CB C 13 32.698 0.051 . . . . . . . 359 M CB . 27789 1 337 . 1 . 1 96 96 MET N N 15 120.376 0.037 . . . . . . . 359 M N . 27789 1 338 . 1 . 1 97 97 GLN H H 1 8.328 0.001 . . . . . . . 360 Q H . 27789 1 339 . 1 . 1 97 97 GLN CA C 13 55.916 0.076 . . . . . . . 360 Q CA . 27789 1 340 . 1 . 1 97 97 GLN CB C 13 29.241 0.010 . . . . . . . 360 Q CB . 27789 1 341 . 1 . 1 97 97 GLN N N 15 121.207 0.009 . . . . . . . 360 Q N . 27789 1 342 . 1 . 1 98 98 ARG H H 1 8.285 0.001 . . . . . . . 361 R H . 27789 1 343 . 1 . 1 98 98 ARG CA C 13 56.022 0.159 . . . . . . . 361 R CA . 27789 1 344 . 1 . 1 98 98 ARG CB C 13 31.127 0.053 . . . . . . . 361 R CB . 27789 1 345 . 1 . 1 98 98 ARG N N 15 122.312 0.016 . . . . . . . 361 R N . 27789 1 346 . 1 . 1 99 99 GLU H H 1 8.414 0.002 . . . . . . . 362 E H . 27789 1 347 . 1 . 1 99 99 GLU CA C 13 54.510 0.000 . . . . . . . 362 E CA . 27789 1 348 . 1 . 1 99 99 GLU CB C 13 29.537 0.000 . . . . . . . 362 E CB . 27789 1 349 . 1 . 1 99 99 GLU N N 15 123.139 0.006 . . . . . . . 362 E N . 27789 1 350 . 1 . 1 100 100 PRO CA C 13 63.505 0.102 . . . . . . . 363 P CA . 27789 1 351 . 1 . 1 100 100 PRO CB C 13 32.020 0.021 . . . . . . . 363 P CB . 27789 1 352 . 1 . 1 101 101 ASN H H 1 8.470 0.001 . . . . . . . 364 N H . 27789 1 353 . 1 . 1 101 101 ASN CA C 13 53.516 0.074 . . . . . . . 364 N CA . 27789 1 354 . 1 . 1 101 101 ASN CB C 13 38.530 0.032 . . . . . . . 364 N CB . 27789 1 355 . 1 . 1 101 101 ASN N N 15 117.839 0.004 . . . . . . . 364 N N . 27789 1 356 . 1 . 1 102 102 GLN H H 1 8.210 0.001 . . . . . . . 365 Q H . 27789 1 357 . 1 . 1 102 102 GLN CA C 13 55.957 0.105 . . . . . . . 365 Q CA . 27789 1 358 . 1 . 1 102 102 GLN CB C 13 29.389 0.040 . . . . . . . 365 Q CB . 27789 1 359 . 1 . 1 102 102 GLN N N 15 120.559 0.027 . . . . . . . 365 Q N . 27789 1 360 . 1 . 1 103 103 ALA H H 1 8.221 0.001 . . . . . . . 366 A H . 27789 1 361 . 1 . 1 103 103 ALA CA C 13 52.606 0.064 . . . . . . . 366 A CA . 27789 1 362 . 1 . 1 103 103 ALA CB C 13 19.099 0.022 . . . . . . . 366 A CB . 27789 1 363 . 1 . 1 103 103 ALA N N 15 124.742 0.012 . . . . . . . 366 A N . 27789 1 364 . 1 . 1 104 104 PHE H H 1 8.142 0.001 . . . . . . . 367 F H . 27789 1 365 . 1 . 1 104 104 PHE CA C 13 57.766 0.085 . . . . . . . 367 F CA . 27789 1 366 . 1 . 1 104 104 PHE CB C 13 39.515 0.015 . . . . . . . 367 F CB . 27789 1 367 . 1 . 1 104 104 PHE N N 15 119.283 0.015 . . . . . . . 367 F N . 27789 1 368 . 1 . 1 105 105 GLY H H 1 8.255 0.008 . . . . . . . 368 G H . 27789 1 369 . 1 . 1 105 105 GLY CA C 13 45.418 0.053 . . . . . . . 368 G CA . 27789 1 370 . 1 . 1 105 105 GLY N N 15 110.623 0.037 . . . . . . . 368 G N . 27789 1 371 . 1 . 1 106 106 SER H H 1 8.217 0.003 . . . . . . . 369 S H . 27789 1 372 . 1 . 1 106 106 SER CA C 13 58.598 0.131 . . . . . . . 369 S CA . 27789 1 373 . 1 . 1 106 106 SER CB C 13 64.020 0.078 . . . . . . . 369 S CB . 27789 1 374 . 1 . 1 106 106 SER N N 15 115.509 0.003 . . . . . . . 369 S N . 27789 1 375 . 1 . 1 107 107 GLY H H 1 8.461 0.002 . . . . . . . 370 G H . 27789 1 376 . 1 . 1 107 107 GLY CA C 13 45.473 0.051 . . . . . . . 370 G CA . 27789 1 377 . 1 . 1 107 107 GLY N N 15 110.642 0.110 . . . . . . . 370 G N . 27789 1 378 . 1 . 1 108 108 ASN H H 1 8.271 0.002 . . . . . . . 371 N H . 27789 1 379 . 1 . 1 108 108 ASN CA C 13 53.267 0.122 . . . . . . . 371 N CA . 27789 1 380 . 1 . 1 108 108 ASN CB C 13 38.805 0.014 . . . . . . . 371 N CB . 27789 1 381 . 1 . 1 108 108 ASN N N 15 118.522 0.039 . . . . . . . 371 N N . 27789 1 382 . 1 . 1 109 109 ASN H H 1 8.402 0.001 . . . . . . . 372 N H . 27789 1 383 . 1 . 1 109 109 ASN CA C 13 53.441 0.119 . . . . . . . 372 N CA . 27789 1 384 . 1 . 1 109 109 ASN CB C 13 38.848 0.023 . . . . . . . 372 N CB . 27789 1 385 . 1 . 1 109 109 ASN N N 15 119.213 0.005 . . . . . . . 372 N N . 27789 1 386 . 1 . 1 110 110 SER H H 1 8.187 0.005 . . . . . . . 373 S H . 27789 1 387 . 1 . 1 110 110 SER CA C 13 58.574 0.018 . . . . . . . 373 S CA . 27789 1 388 . 1 . 1 110 110 SER CB C 13 63.761 0.040 . . . . . . . 373 S CB . 27789 1 389 . 1 . 1 110 110 SER N N 15 115.645 0.091 . . . . . . . 373 S N . 27789 1 390 . 1 . 1 111 111 TYR H H 1 8.179 0.001 . . . . . . . 374 Y H . 27789 1 391 . 1 . 1 111 111 TYR CA C 13 57.980 0.068 . . . . . . . 374 Y CA . 27789 1 392 . 1 . 1 111 111 TYR CB C 13 38.613 0.014 . . . . . . . 374 Y CB . 27789 1 393 . 1 . 1 111 111 TYR N N 15 121.965 0.010 . . . . . . . 374 Y N . 27789 1 394 . 1 . 1 112 112 SER H H 1 8.200 0.001 . . . . . . . 375 S H . 27789 1 395 . 1 . 1 112 112 SER CA C 13 58.273 0.062 . . . . . . . 375 S CA . 27789 1 396 . 1 . 1 112 112 SER CB C 13 63.909 0.020 . . . . . . . 375 S CB . 27789 1 397 . 1 . 1 112 112 SER N N 15 117.821 0.003 . . . . . . . 375 S N . 27789 1 398 . 1 . 1 113 113 GLY H H 1 7.863 0.000 . . . . . . . 376 G H . 27789 1 399 . 1 . 1 113 113 GLY CA C 13 45.402 0.055 . . . . . . . 376 G CA . 27789 1 400 . 1 . 1 113 113 GLY N N 15 110.353 0.005 . . . . . . . 376 G N . 27789 1 401 . 1 . 1 114 114 SER H H 1 8.176 0.002 . . . . . . . 377 S H . 27789 1 402 . 1 . 1 114 114 SER CA C 13 58.462 0.130 . . . . . . . 377 S CA . 27789 1 403 . 1 . 1 114 114 SER CB C 13 63.910 0.079 . . . . . . . 377 S CB . 27789 1 404 . 1 . 1 114 114 SER N N 15 115.406 0.067 . . . . . . . 377 S N . 27789 1 405 . 1 . 1 115 115 ASN H H 1 8.480 0.002 . . . . . . . 378 N H . 27789 1 406 . 1 . 1 115 115 ASN CA C 13 53.322 0.102 . . . . . . . 378 N CA . 27789 1 407 . 1 . 1 115 115 ASN CB C 13 38.763 0.015 . . . . . . . 378 N CB . 27789 1 408 . 1 . 1 115 115 ASN N N 15 120.749 0.010 . . . . . . . 378 N N . 27789 1 409 . 1 . 1 116 116 SER H H 1 8.261 0.001 . . . . . . . 379 S H . 27789 1 410 . 1 . 1 116 116 SER CA C 13 58.932 0.149 . . . . . . . 379 S CA . 27789 1 411 . 1 . 1 116 116 SER CB C 13 63.820 0.037 . . . . . . . 379 S CB . 27789 1 412 . 1 . 1 116 116 SER N N 15 116.011 0.008 . . . . . . . 379 S N . 27789 1 413 . 1 . 1 117 117 GLY H H 1 8.365 0.004 . . . . . . . 380 G H . 27789 1 414 . 1 . 1 117 117 GLY CA C 13 45.402 0.040 . . . . . . . 380 G CA . 27789 1 415 . 1 . 1 117 117 GLY N N 15 110.687 0.030 . . . . . . . 380 G N . 27789 1 416 . 1 . 1 118 118 ALA H H 1 7.965 0.001 . . . . . . . 381 A H . 27789 1 417 . 1 . 1 118 118 ALA CA C 13 52.453 0.033 . . . . . . . 381 A CA . 27789 1 418 . 1 . 1 118 118 ALA CB C 13 19.349 0.008 . . . . . . . 381 A CB . 27789 1 419 . 1 . 1 118 118 ALA N N 15 123.481 0.003 . . . . . . . 381 A N . 27789 1 420 . 1 . 1 119 119 ALA H H 1 8.127 0.000 . . . . . . . 382 A H . 27789 1 421 . 1 . 1 119 119 ALA CA C 13 52.440 0.022 . . . . . . . 382 A CA . 27789 1 422 . 1 . 1 119 119 ALA CB C 13 19.042 0.047 . . . . . . . 382 A CB . 27789 1 423 . 1 . 1 119 119 ALA N N 15 122.999 0.003 . . . . . . . 382 A N . 27789 1 424 . 1 . 1 120 120 ILE H H 1 7.945 0.001 . . . . . . . 383 I H . 27789 1 425 . 1 . 1 120 120 ILE CA C 13 61.336 0.109 . . . . . . . 383 I CA . 27789 1 426 . 1 . 1 120 120 ILE CB C 13 38.677 0.068 . . . . . . . 383 I CB . 27789 1 427 . 1 . 1 120 120 ILE N N 15 119.448 0.010 . . . . . . . 383 I N . 27789 1 428 . 1 . 1 121 121 GLY H H 1 8.266 0.001 . . . . . . . 384 G H . 27789 1 429 . 1 . 1 121 121 GLY CA C 13 45.246 0.031 . . . . . . . 384 G CA . 27789 1 430 . 1 . 1 121 121 GLY N N 15 112.222 0.011 . . . . . . . 384 G N . 27789 1 431 . 1 . 1 122 122 TRP H H 1 8.025 0.001 . . . . . . . 385 W H . 27789 1 432 . 1 . 1 122 122 TRP CA C 13 57.609 0.039 . . . . . . . 385 W CA . 27789 1 433 . 1 . 1 122 122 TRP CB C 13 29.641 0.027 . . . . . . . 385 W CB . 27789 1 434 . 1 . 1 122 122 TRP N N 15 121.156 0.004 . . . . . . . 385 W N . 27789 1 435 . 1 . 1 123 123 GLY H H 1 8.266 0.002 . . . . . . . 386 G H . 27789 1 436 . 1 . 1 123 123 GLY CA C 13 45.445 0.044 . . . . . . . 386 G CA . 27789 1 437 . 1 . 1 123 123 GLY N N 15 110.659 0.018 . . . . . . . 386 G N . 27789 1 438 . 1 . 1 124 124 SER H H 1 8.081 0.001 . . . . . . . 387 S H . 27789 1 439 . 1 . 1 124 124 SER CA C 13 58.401 0.101 . . . . . . . 387 S CA . 27789 1 440 . 1 . 1 124 124 SER CB C 13 63.970 0.011 . . . . . . . 387 S CB . 27789 1 441 . 1 . 1 124 124 SER N N 15 115.579 0.002 . . . . . . . 387 S N . 27789 1 442 . 1 . 1 125 125 ALA H H 1 8.352 0.001 . . . . . . . 388 A H . 27789 1 443 . 1 . 1 125 125 ALA CA C 13 52.672 0.043 . . . . . . . 388 A CA . 27789 1 444 . 1 . 1 125 125 ALA CB C 13 19.125 0.022 . . . . . . . 388 A CB . 27789 1 445 . 1 . 1 125 125 ALA N N 15 125.672 0.014 . . . . . . . 388 A N . 27789 1 446 . 1 . 1 126 126 SER H H 1 8.189 0.001 . . . . . . . 389 S H . 27789 1 447 . 1 . 1 126 126 SER CA C 13 58.598 0.115 . . . . . . . 389 S CA . 27789 1 448 . 1 . 1 126 126 SER CB C 13 63.767 0.043 . . . . . . . 389 S CB . 27789 1 449 . 1 . 1 126 126 SER N N 15 114.412 0.005 . . . . . . . 389 S N . 27789 1 450 . 1 . 1 127 127 ASN H H 1 8.296 0.001 . . . . . . . 390 N H . 27789 1 451 . 1 . 1 127 127 ASN CA C 13 53.201 0.137 . . . . . . . 390 N CA . 27789 1 452 . 1 . 1 127 127 ASN CB C 13 38.810 0.027 . . . . . . . 390 N CB . 27789 1 453 . 1 . 1 127 127 ASN N N 15 120.466 0.020 . . . . . . . 390 N N . 27789 1 454 . 1 . 1 128 128 ALA H H 1 8.185 0.001 . . . . . . . 391 A H . 27789 1 455 . 1 . 1 128 128 ALA CA C 13 52.964 0.099 . . . . . . . 391 A CA . 27789 1 456 . 1 . 1 128 128 ALA CB C 13 19.060 0.037 . . . . . . . 391 A CB . 27789 1 457 . 1 . 1 128 128 ALA N N 15 123.994 0.015 . . . . . . . 391 A N . 27789 1 458 . 1 . 1 129 129 GLY H H 1 8.290 0.001 . . . . . . . 392 G H . 27789 1 459 . 1 . 1 129 129 GLY CA C 13 45.384 0.044 . . . . . . . 392 G CA . 27789 1 460 . 1 . 1 129 129 GLY N N 15 107.838 0.008 . . . . . . . 392 G N . 27789 1 461 . 1 . 1 130 130 SER H H 1 8.174 0.002 . . . . . . . 393 S H . 27789 1 462 . 1 . 1 130 130 SER CA C 13 58.578 0.106 . . . . . . . 393 S CA . 27789 1 463 . 1 . 1 130 130 SER CB C 13 64.015 0.086 . . . . . . . 393 S CB . 27789 1 464 . 1 . 1 130 130 SER N N 15 115.454 0.032 . . . . . . . 393 S N . 27789 1 465 . 1 . 1 131 131 GLY H H 1 8.459 0.002 . . . . . . . 394 G H . 27789 1 466 . 1 . 1 131 131 GLY CA C 13 45.431 0.065 . . . . . . . 394 G CA . 27789 1 467 . 1 . 1 131 131 GLY N N 15 110.806 0.095 . . . . . . . 394 G N . 27789 1 468 . 1 . 1 132 132 SER H H 1 8.217 0.003 . . . . . . . 395 S H . 27789 1 469 . 1 . 1 132 132 SER CA C 13 58.558 0.081 . . . . . . . 395 S CA . 27789 1 470 . 1 . 1 132 132 SER CB C 13 64.002 0.061 . . . . . . . 395 S CB . 27789 1 471 . 1 . 1 132 132 SER N N 15 115.508 0.004 . . . . . . . 395 S N . 27789 1 472 . 1 . 1 133 133 GLY H H 1 8.380 0.006 . . . . . . . 396 G H . 27789 1 473 . 1 . 1 133 133 GLY CA C 13 45.343 0.131 . . . . . . . 396 G CA . 27789 1 474 . 1 . 1 133 133 GLY N N 15 110.458 0.098 . . . . . . . 396 G N . 27789 1 475 . 1 . 1 134 134 PHE H H 1 8.109 0.001 . . . . . . . 397 F H . 27789 1 476 . 1 . 1 134 134 PHE CA C 13 57.886 0.012 . . . . . . . 397 F CA . 27789 1 477 . 1 . 1 134 134 PHE CB C 13 39.535 0.007 . . . . . . . 397 F CB . 27789 1 478 . 1 . 1 134 134 PHE N N 15 120.230 0.055 . . . . . . . 397 F N . 27789 1 479 . 1 . 1 135 135 ASN H H 1 8.415 0.001 . . . . . . . 398 N H . 27789 1 480 . 1 . 1 135 135 ASN CA C 13 53.073 0.096 . . . . . . . 398 N CA . 27789 1 481 . 1 . 1 135 135 ASN CB C 13 38.808 0.038 . . . . . . . 398 N CB . 27789 1 482 . 1 . 1 135 135 ASN N N 15 121.475 0.007 . . . . . . . 398 N N . 27789 1 483 . 1 . 1 136 136 GLY H H 1 7.788 0.001 . . . . . . . 399 G H . 27789 1 484 . 1 . 1 136 136 GLY CA C 13 45.530 0.114 . . . . . . . 399 G CA . 27789 1 485 . 1 . 1 136 136 GLY N N 15 108.471 0.008 . . . . . . . 399 G N . 27789 1 486 . 1 . 1 137 137 GLY H H 1 8.032 0.001 . . . . . . . 400 G H . 27789 1 487 . 1 . 1 137 137 GLY CA C 13 45.122 0.073 . . . . . . . 400 G CA . 27789 1 488 . 1 . 1 137 137 GLY N N 15 108.122 0.023 . . . . . . . 400 G N . 27789 1 489 . 1 . 1 138 138 PHE H H 1 8.116 0.003 . . . . . . . 401 F H . 27789 1 490 . 1 . 1 138 138 PHE CA C 13 57.989 0.036 . . . . . . . 401 F CA . 27789 1 491 . 1 . 1 138 138 PHE CB C 13 39.546 0.003 . . . . . . . 401 F CB . 27789 1 492 . 1 . 1 138 138 PHE N N 15 119.957 0.072 . . . . . . . 401 F N . 27789 1 493 . 1 . 1 139 139 GLY H H 1 8.371 0.002 . . . . . . . 402 G H . 27789 1 494 . 1 . 1 139 139 GLY CA C 13 45.389 0.046 . . . . . . . 402 G CA . 27789 1 495 . 1 . 1 139 139 GLY N N 15 110.709 0.037 . . . . . . . 402 G N . 27789 1 496 . 1 . 1 140 140 SER H H 1 8.174 0.002 . . . . . . . 403 S H . 27789 1 497 . 1 . 1 140 140 SER CA C 13 58.377 0.214 . . . . . . . 403 S CA . 27789 1 498 . 1 . 1 140 140 SER CB C 13 64.051 0.062 . . . . . . . 403 S CB . 27789 1 499 . 1 . 1 140 140 SER N N 15 115.454 0.032 . . . . . . . 403 S N . 27789 1 500 . 1 . 1 141 141 SER H H 1 8.396 0.001 . . . . . . . 404 S H . 27789 1 501 . 1 . 1 141 141 SER CA C 13 58.664 0.087 . . . . . . . 404 S CA . 27789 1 502 . 1 . 1 141 141 SER CB C 13 63.753 0.064 . . . . . . . 404 S CB . 27789 1 503 . 1 . 1 141 141 SER N N 15 117.559 0.005 . . . . . . . 404 S N . 27789 1 504 . 1 . 1 142 142 MET H H 1 8.350 0.001 . . . . . . . 405 M H . 27789 1 505 . 1 . 1 142 142 MET CA C 13 55.806 0.121 . . . . . . . 405 M CA . 27789 1 506 . 1 . 1 142 142 MET CB C 13 32.673 0.041 . . . . . . . 405 M CB . 27789 1 507 . 1 . 1 142 142 MET N N 15 121.710 0.011 . . . . . . . 405 M N . 27789 1 508 . 1 . 1 143 143 ASP H H 1 8.199 0.001 . . . . . . . 406 D H . 27789 1 509 . 1 . 1 143 143 ASP CA C 13 54.394 0.116 . . . . . . . 406 D CA . 27789 1 510 . 1 . 1 143 143 ASP CB C 13 41.216 0.023 . . . . . . . 406 D CB . 27789 1 511 . 1 . 1 143 143 ASP N N 15 120.952 0.011 . . . . . . . 406 D N . 27789 1 512 . 1 . 1 144 144 SER H H 1 8.208 0.001 . . . . . . . 407 S H . 27789 1 513 . 1 . 1 144 144 SER CA C 13 58.969 0.050 . . . . . . . 407 S CA . 27789 1 514 . 1 . 1 144 144 SER CB C 13 63.582 0.032 . . . . . . . 407 S CB . 27789 1 515 . 1 . 1 144 144 SER N N 15 116.563 0.009 . . . . . . . 407 S N . 27789 1 516 . 1 . 1 145 145 LYS H H 1 8.277 0.001 . . . . . . . 408 K H . 27789 1 517 . 1 . 1 145 145 LYS CA C 13 56.578 0.043 . . . . . . . 408 K CA . 27789 1 518 . 1 . 1 145 145 LYS CB C 13 32.661 0.032 . . . . . . . 408 K CB . 27789 1 519 . 1 . 1 145 145 LYS N N 15 122.511 0.010 . . . . . . . 408 K N . 27789 1 520 . 1 . 1 146 146 SER H H 1 8.173 0.001 . . . . . . . 409 S H . 27789 1 521 . 1 . 1 146 146 SER CA C 13 58.546 0.145 . . . . . . . 409 S CA . 27789 1 522 . 1 . 1 146 146 SER CB C 13 63.831 0.042 . . . . . . . 409 S CB . 27789 1 523 . 1 . 1 146 146 SER N N 15 116.061 0.015 . . . . . . . 409 S N . 27789 1 524 . 1 . 1 147 147 SER H H 1 8.256 0.001 . . . . . . . 410 S H . 27789 1 525 . 1 . 1 147 147 SER CA C 13 58.785 0.071 . . . . . . . 410 S CA . 27789 1 526 . 1 . 1 147 147 SER CB C 13 63.821 0.037 . . . . . . . 410 S CB . 27789 1 527 . 1 . 1 147 147 SER N N 15 117.427 0.003 . . . . . . . 410 S N . 27789 1 528 . 1 . 1 148 148 GLY H H 1 8.269 0.002 . . . . . . . 411 G H . 27789 1 529 . 1 . 1 148 148 GLY CA C 13 45.373 0.052 . . . . . . . 411 G CA . 27789 1 530 . 1 . 1 148 148 GLY N N 15 110.243 0.007 . . . . . . . 411 G N . 27789 1 531 . 1 . 1 149 149 TRP H H 1 8.001 0.001 . . . . . . . 412 W H . 27789 1 532 . 1 . 1 149 149 TRP CA C 13 57.617 0.039 . . . . . . . 412 W CA . 27789 1 533 . 1 . 1 149 149 TRP CB C 13 29.547 0.014 . . . . . . . 412 W CB . 27789 1 534 . 1 . 1 149 149 TRP N N 15 120.868 0.007 . . . . . . . 412 W N . 27789 1 535 . 1 . 1 150 150 GLY H H 1 8.225 0.001 . . . . . . . 413 G H . 27789 1 536 . 1 . 1 150 150 GLY CA C 13 45.518 0.037 . . . . . . . 413 G CA . 27789 1 537 . 1 . 1 150 150 GLY N N 15 111.395 0.006 . . . . . . . 413 G N . 27789 1 538 . 1 . 1 151 151 MET H H 1 7.636 0.002 . . . . . . . 414 M H . 27789 1 539 . 1 . 1 151 151 MET CA C 13 56.894 0.000 . . . . . . . 414 M CA . 27789 1 540 . 1 . 1 151 151 MET CB C 13 33.745 0.000 . . . . . . . 414 M CB . 27789 1 541 . 1 . 1 151 151 MET N N 15 124.564 0.007 . . . . . . . 414 M N . 27789 1 stop_ save_