data_27511 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27511 _Entry.Title ; Backbone resonance assignment of a Huwe1 HECT domain C-lobe mutant ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-06-06 _Entry.Accession_date 2018-06-06 _Entry.Last_release_date 2018-06-06 _Entry.Original_release_date 2018-06-06 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 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 Silke Wiesner . . . . 27511 2 Magnus Jaeckl . . . . 27511 3 Carsten Stollmaier . . . . 27511 4 Timo Strohaeker . . . . 27511 5 Karolina Hyz . . . . 27511 6 Elena Maspero . . . . 27511 7 Simona Polo . . . . 27511 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27511 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 235 27511 '15N chemical shifts' 118 27511 '1H chemical shifts' 118 27511 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 . . 2018-12-07 2018-06-06 update BMRB 'update entry citation' 27511 1 . . 2018-07-12 2018-06-06 original author 'original release' 27511 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 27508 C-lobe 27511 BMRB 27512 C-lobe 27511 PDB 6FX4 . 27511 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27511 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 29964046 _Citation.Full_citation . _Citation.Title ; Beta-Sheet Augmentation Is a Conserved Mechanism of Priming HECT E3 Ligases for Ubiquitin Ligation ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 430 _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 3218 _Citation.Page_last 3233 _Citation.Year 2018 _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 Magnus Jaeckl . . . . 27511 1 2 Carsten Stollmaier . . . . 27511 1 3 Timo Strohaeker . . . . 27511 1 4 Karolina Hyz . . . . 27511 1 5 Elena Maspero . . . . 27511 1 6 Simona Polo . . . . 27511 1 7 Silke Wiesner . . . . 27511 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'HECT domain' 27511 1 Huwe1 27511 1 thioester 27511 1 'ubiquitin ligation' 27511 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27511 _Assembly.ID 1 _Assembly.Name clobe _Assembly.BMRB_code . _Assembly.Number_of_components 1 _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 clobe 1 $clobe A . yes native no no . . . 27511 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 6FYH . . . . . . 27511 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'ubiquitin ligation' 27511 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_clobe _Entity.Sf_category entity _Entity.Sf_framecode clobe _Entity.Entry_ID 27511 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name clobe _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 ; GAMGLPTIDIDDLKSNTEYH KYQSNSIQIQWFWRALRSFD QADRAKFLQFVTGTSKVPLQ GFAALEGMNGIQKFQIHRDD RSTDRLPSAHTCFNQLDLPA YESFEKLRHMLLLAIQENSE GFGLA ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'N-terminal GAMG is a cloning artefact. The construct contains a C378N mutation.' _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 124 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes NCBI NP_113584.3 . . . . . . . . . . . . . . . . 27511 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'ubiquitin ligation' 27511 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 1 261 GLY . 27511 1 2 262 ALA . 27511 1 3 263 MET . 27511 1 4 264 GLY . 27511 1 5 265 LEU . 27511 1 6 266 PRO . 27511 1 7 267 THR . 27511 1 8 268 ILE . 27511 1 9 269 ASP . 27511 1 10 270 ILE . 27511 1 11 271 ASP . 27511 1 12 272 ASP . 27511 1 13 273 LEU . 27511 1 14 274 LYS . 27511 1 15 275 SER . 27511 1 16 276 ASN . 27511 1 17 277 THR . 27511 1 18 278 GLU . 27511 1 19 279 TYR . 27511 1 20 280 HIS . 27511 1 21 281 LYS . 27511 1 22 282 TYR . 27511 1 23 283 GLN . 27511 1 24 284 SER . 27511 1 25 285 ASN . 27511 1 26 286 SER . 27511 1 27 287 ILE . 27511 1 28 288 GLN . 27511 1 29 289 ILE . 27511 1 30 290 GLN . 27511 1 31 291 TRP . 27511 1 32 292 PHE . 27511 1 33 293 TRP . 27511 1 34 294 ARG . 27511 1 35 295 ALA . 27511 1 36 296 LEU . 27511 1 37 297 ARG . 27511 1 38 298 SER . 27511 1 39 299 PHE . 27511 1 40 300 ASP . 27511 1 41 301 GLN . 27511 1 42 302 ALA . 27511 1 43 303 ASP . 27511 1 44 304 ARG . 27511 1 45 305 ALA . 27511 1 46 306 LYS . 27511 1 47 307 PHE . 27511 1 48 308 LEU . 27511 1 49 309 GLN . 27511 1 50 310 PHE . 27511 1 51 311 VAL . 27511 1 52 312 THR . 27511 1 53 313 GLY . 27511 1 54 314 THR . 27511 1 55 315 SER . 27511 1 56 316 LYS . 27511 1 57 317 VAL . 27511 1 58 318 PRO . 27511 1 59 319 LEU . 27511 1 60 320 GLN . 27511 1 61 321 GLY . 27511 1 62 322 PHE . 27511 1 63 323 ALA . 27511 1 64 324 ALA . 27511 1 65 325 LEU . 27511 1 66 326 GLU . 27511 1 67 327 GLY . 27511 1 68 328 MET . 27511 1 69 329 ASN . 27511 1 70 330 GLY . 27511 1 71 331 ILE . 27511 1 72 332 GLN . 27511 1 73 333 LYS . 27511 1 74 334 PHE . 27511 1 75 335 GLN . 27511 1 76 336 ILE . 27511 1 77 337 HIS . 27511 1 78 338 ARG . 27511 1 79 339 ASP . 27511 1 80 340 ASP . 27511 1 81 341 ARG . 27511 1 82 342 SER . 27511 1 83 343 THR . 27511 1 84 344 ASP . 27511 1 85 345 ARG . 27511 1 86 346 LEU . 27511 1 87 347 PRO . 27511 1 88 348 SER . 27511 1 89 349 ALA . 27511 1 90 350 HIS . 27511 1 91 351 THR . 27511 1 92 352 CYS . 27511 1 93 353 PHE . 27511 1 94 354 ASN . 27511 1 95 355 GLN . 27511 1 96 356 LEU . 27511 1 97 357 ASP . 27511 1 98 358 LEU . 27511 1 99 359 PRO . 27511 1 100 360 ALA . 27511 1 101 361 TYR . 27511 1 102 362 GLU . 27511 1 103 363 SER . 27511 1 104 364 PHE . 27511 1 105 365 GLU . 27511 1 106 366 LYS . 27511 1 107 367 LEU . 27511 1 108 368 ARG . 27511 1 109 369 HIS . 27511 1 110 370 MET . 27511 1 111 371 LEU . 27511 1 112 372 LEU . 27511 1 113 373 LEU . 27511 1 114 374 ALA . 27511 1 115 375 ILE . 27511 1 116 376 GLN . 27511 1 117 377 GLU . 27511 1 118 378 ASN . 27511 1 119 379 SER . 27511 1 120 380 GLU . 27511 1 121 381 GLY . 27511 1 122 382 PHE . 27511 1 123 383 GLY . 27511 1 124 384 LEU . 27511 1 125 385 ALA . 27511 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 27511 1 . ALA 2 2 27511 1 . MET 3 3 27511 1 . GLY 4 4 27511 1 . LEU 5 5 27511 1 . PRO 6 6 27511 1 . THR 7 7 27511 1 . ILE 8 8 27511 1 . ASP 9 9 27511 1 . ILE 10 10 27511 1 . ASP 11 11 27511 1 . ASP 12 12 27511 1 . LEU 13 13 27511 1 . LYS 14 14 27511 1 . SER 15 15 27511 1 . ASN 16 16 27511 1 . THR 17 17 27511 1 . GLU 18 18 27511 1 . TYR 19 19 27511 1 . HIS 20 20 27511 1 . LYS 21 21 27511 1 . TYR 22 22 27511 1 . GLN 23 23 27511 1 . SER 24 24 27511 1 . ASN 25 25 27511 1 . SER 26 26 27511 1 . ILE 27 27 27511 1 . GLN 28 28 27511 1 . ILE 29 29 27511 1 . GLN 30 30 27511 1 . TRP 31 31 27511 1 . PHE 32 32 27511 1 . TRP 33 33 27511 1 . ARG 34 34 27511 1 . ALA 35 35 27511 1 . LEU 36 36 27511 1 . ARG 37 37 27511 1 . SER 38 38 27511 1 . PHE 39 39 27511 1 . ASP 40 40 27511 1 . GLN 41 41 27511 1 . ALA 42 42 27511 1 . ASP 43 43 27511 1 . ARG 44 44 27511 1 . ALA 45 45 27511 1 . LYS 46 46 27511 1 . PHE 47 47 27511 1 . LEU 48 48 27511 1 . GLN 49 49 27511 1 . PHE 50 50 27511 1 . VAL 51 51 27511 1 . THR 52 52 27511 1 . GLY 53 53 27511 1 . THR 54 54 27511 1 . SER 55 55 27511 1 . LYS 56 56 27511 1 . VAL 57 57 27511 1 . PRO 58 58 27511 1 . LEU 59 59 27511 1 . GLN 60 60 27511 1 . GLY 61 61 27511 1 . PHE 62 62 27511 1 . ALA 63 63 27511 1 . ALA 64 64 27511 1 . LEU 65 65 27511 1 . GLU 66 66 27511 1 . GLY 67 67 27511 1 . MET 68 68 27511 1 . ASN 69 69 27511 1 . GLY 70 70 27511 1 . ILE 71 71 27511 1 . GLN 72 72 27511 1 . LYS 73 73 27511 1 . PHE 74 74 27511 1 . GLN 75 75 27511 1 . ILE 76 76 27511 1 . HIS 77 77 27511 1 . ARG 78 78 27511 1 . ASP 79 79 27511 1 . ASP 80 80 27511 1 . ARG 81 81 27511 1 . SER 82 82 27511 1 . THR 83 83 27511 1 . ASP 84 84 27511 1 . ARG 85 85 27511 1 . LEU 86 86 27511 1 . PRO 87 87 27511 1 . SER 88 88 27511 1 . ALA 89 89 27511 1 . HIS 90 90 27511 1 . THR 91 91 27511 1 . CYS 92 92 27511 1 . PHE 93 93 27511 1 . ASN 94 94 27511 1 . GLN 95 95 27511 1 . LEU 96 96 27511 1 . ASP 97 97 27511 1 . LEU 98 98 27511 1 . PRO 99 99 27511 1 . ALA 100 100 27511 1 . TYR 101 101 27511 1 . GLU 102 102 27511 1 . SER 103 103 27511 1 . PHE 104 104 27511 1 . GLU 105 105 27511 1 . LYS 106 106 27511 1 . LEU 107 107 27511 1 . ARG 108 108 27511 1 . HIS 109 109 27511 1 . MET 110 110 27511 1 . LEU 111 111 27511 1 . LEU 112 112 27511 1 . LEU 113 113 27511 1 . ALA 114 114 27511 1 . ILE 115 115 27511 1 . GLN 116 116 27511 1 . GLU 117 117 27511 1 . ASN 118 118 27511 1 . SER 119 119 27511 1 . GLU 120 120 27511 1 . GLY 121 121 27511 1 . PHE 122 122 27511 1 . GLY 123 123 27511 1 . LEU 124 124 27511 1 . ALA 125 125 27511 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 27511 _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 $clobe . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 27511 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 27511 _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 $clobe . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pET-M11 . . . 27511 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27511 _Sample.ID 1 _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 clobe '[U-100% 13C; U-100% 15N]' . . 1 $clobe . . 1 . . mM . . . . 27511 1 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 27511 1 3 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 27511 1 4 DTT 'natural abundance' . . . . . . 1 . . mM . . . . 27511 1 5 D2O '[U-99% 2H]' . . . . . . 10 . . '% w/v' . . . . 27511 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 27511 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.2 . M 27511 1 pH 6.4 . pH 27511 1 pressure 1 . atm 27511 1 temperature 298 . K 27511 1 stop_ save_ ############################ # Computer software used # ############################ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 27511 _Software.ID 1 _Software.Type . _Software.Name XEASY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bartels et al.' . . 27511 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 27511 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 27511 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 27511 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 600 . . . 27511 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 27511 _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 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27511 1 2 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27511 1 3 '3D C(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27511 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 27511 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 water protons . . . . ppm 4.7 na indirect 1 . . . . . 27511 1 H 1 water protons . . . . ppm 4.7 internal indirect 1 . . . . . 27511 1 N 15 water protons . . . . ppm 4.7 na indirect 1 . . . . . 27511 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 27511 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $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 '3D HNCACB' . . . 27511 1 2 '3D CBCA(CO)NH' . . . 27511 1 3 '3D C(CO)NH' . . . 27511 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 4 4 GLY H H 1 8.510 0.000 . . . . . . . 264 GLY HN . 27511 1 2 . 1 1 4 4 GLY CA C 13 45.042 0.000 . . . . . . . 264 GLY CA . 27511 1 3 . 1 1 4 4 GLY N N 15 119.680 0.000 . . . . . . . 264 GLY N . 27511 1 4 . 1 1 5 5 LEU H H 1 8.178 0.000 . . . . . . . 265 LEU HN . 27511 1 5 . 1 1 5 5 LEU CA C 13 55.908 0.000 . . . . . . . 265 LEU CA . 27511 1 6 . 1 1 5 5 LEU N N 15 110.234 0.000 . . . . . . . 265 LEU N . 27511 1 7 . 1 1 6 6 PRO CA C 13 63.391 0.000 . . . . . . . 266 PRO CA . 27511 1 8 . 1 1 6 6 PRO CB C 13 32.805 0.000 . . . . . . . 266 PRO CB . 27511 1 9 . 1 1 7 7 THR H H 1 8.257 0.000 . . . . . . . 267 THR HN . 27511 1 10 . 1 1 7 7 THR CA C 13 62.304 0.000 . . . . . . . 267 THR CA . 27511 1 11 . 1 1 7 7 THR CB C 13 70.606 0.000 . . . . . . . 267 THR CB . 27511 1 12 . 1 1 7 7 THR N N 15 115.728 0.000 . . . . . . . 267 THR N . 27511 1 13 . 1 1 8 8 ILE H H 1 8.720 0.000 . . . . . . . 268 ILE HN . 27511 1 14 . 1 1 8 8 ILE CA C 13 61.847 0.000 . . . . . . . 268 ILE CA . 27511 1 15 . 1 1 8 8 ILE CB C 13 39.208 0.000 . . . . . . . 268 ILE CB . 27511 1 16 . 1 1 8 8 ILE N N 15 124.860 0.000 . . . . . . . 268 ILE N . 27511 1 17 . 1 1 9 9 ASP H H 1 9.474 0.000 . . . . . . . 269 ASP HN . 27511 1 18 . 1 1 9 9 ASP CA C 13 53.844 0.000 . . . . . . . 269 ASP CA . 27511 1 19 . 1 1 9 9 ASP CB C 13 41.781 0.000 . . . . . . . 269 ASP CB . 27511 1 20 . 1 1 9 9 ASP N N 15 129.938 0.000 . . . . . . . 269 ASP N . 27511 1 21 . 1 1 10 10 ILE H H 1 8.314 0.000 . . . . . . . 270 ILE HN . 27511 1 22 . 1 1 10 10 ILE CA C 13 62.784 0.000 . . . . . . . 270 ILE CA . 27511 1 23 . 1 1 10 10 ILE CB C 13 37.015 0.000 . . . . . . . 270 ILE CB . 27511 1 24 . 1 1 10 10 ILE N N 15 124.352 0.000 . . . . . . . 270 ILE N . 27511 1 25 . 1 1 11 11 ASP H H 1 8.112 0.000 . . . . . . . 271 ASP HN . 27511 1 26 . 1 1 11 11 ASP CA C 13 58.764 0.000 . . . . . . . 271 ASP CA . 27511 1 27 . 1 1 11 11 ASP CB C 13 40.638 0.000 . . . . . . . 271 ASP CB . 27511 1 28 . 1 1 11 11 ASP N N 15 120.927 0.000 . . . . . . . 271 ASP N . 27511 1 29 . 1 1 12 12 ASP H H 1 7.853 0.000 . . . . . . . 272 ASP HN . 27511 1 30 . 1 1 12 12 ASP CA C 13 57.525 0.000 . . . . . . . 272 ASP CA . 27511 1 31 . 1 1 12 12 ASP CB C 13 42.753 0.000 . . . . . . . 272 ASP CB . 27511 1 32 . 1 1 12 12 ASP N N 15 122.117 0.000 . . . . . . . 272 ASP N . 27511 1 33 . 1 1 13 13 LEU H H 1 7.737 0.000 . . . . . . . 273 LEU HN . 27511 1 34 . 1 1 13 13 LEU CA C 13 58.989 0.000 . . . . . . . 273 LEU CA . 27511 1 35 . 1 1 13 13 LEU CB C 13 41.559 0.000 . . . . . . . 273 LEU CB . 27511 1 36 . 1 1 13 13 LEU N N 15 121.000 0.000 . . . . . . . 273 LEU N . 27511 1 37 . 1 1 14 14 LYS H H 1 8.573 0.000 . . . . . . . 274 LYS HN . 27511 1 38 . 1 1 14 14 LYS CA C 13 60.437 0.000 . . . . . . . 274 LYS CA . 27511 1 39 . 1 1 14 14 LYS CB C 13 32.442 0.000 . . . . . . . 274 LYS CB . 27511 1 40 . 1 1 14 14 LYS N N 15 122.320 0.000 . . . . . . . 274 LYS N . 27511 1 41 . 1 1 15 15 SER H H 1 7.863 0.000 . . . . . . . 275 SER HN . 27511 1 42 . 1 1 15 15 SER CA C 13 61.218 0.000 . . . . . . . 275 SER CA . 27511 1 43 . 1 1 15 15 SER CB C 13 64.134 0.000 . . . . . . . 275 SER CB . 27511 1 44 . 1 1 15 15 SER N N 15 114.138 0.000 . . . . . . . 275 SER N . 27511 1 45 . 1 1 16 16 ASN H H 1 7.786 0.000 . . . . . . . 276 ASN HN . 27511 1 46 . 1 1 16 16 ASN CA C 13 54.301 0.000 . . . . . . . 276 ASN CA . 27511 1 47 . 1 1 16 16 ASN CB C 13 41.381 0.000 . . . . . . . 276 ASN CB . 27511 1 48 . 1 1 16 16 ASN N N 15 119.773 0.000 . . . . . . . 276 ASN N . 27511 1 49 . 1 1 17 17 THR H H 1 6.924 0.000 . . . . . . . 277 THR HN . 27511 1 50 . 1 1 17 17 THR CA C 13 63.791 0.000 . . . . . . . 277 THR CA . 27511 1 51 . 1 1 17 17 THR CB C 13 72.080 0.000 . . . . . . . 277 THR CB . 27511 1 52 . 1 1 17 17 THR N N 15 114.906 0.000 . . . . . . . 277 THR N . 27511 1 53 . 1 1 18 18 GLU H H 1 8.989 0.000 . . . . . . . 278 GLU HN . 27511 1 54 . 1 1 18 18 GLU CA C 13 54.587 0.000 . . . . . . . 278 GLU CA . 27511 1 55 . 1 1 18 18 GLU CB C 13 33.263 0.000 . . . . . . . 278 GLU CB . 27511 1 56 . 1 1 18 18 GLU N N 15 125.774 0.000 . . . . . . . 278 GLU N . 27511 1 57 . 1 1 19 19 TYR H H 1 8.335 0.000 . . . . . . . 279 TYR HN . 27511 1 58 . 1 1 19 19 TYR CA C 13 57.388 0.000 . . . . . . . 279 TYR CA . 27511 1 59 . 1 1 19 19 TYR CB C 13 42.801 0.000 . . . . . . . 279 TYR CB . 27511 1 60 . 1 1 19 19 TYR N N 15 118.562 0.000 . . . . . . . 279 TYR N . 27511 1 61 . 1 1 20 20 HIS H H 1 8.928 0.000 . . . . . . . 280 HIS HN . 27511 1 62 . 1 1 20 20 HIS CA C 13 56.302 0.000 . . . . . . . 280 HIS CA . 27511 1 63 . 1 1 20 20 HIS CB C 13 31.433 0.000 . . . . . . . 280 HIS CB . 27511 1 64 . 1 1 20 20 HIS N N 15 121.508 0.000 . . . . . . . 280 HIS N . 27511 1 65 . 1 1 21 21 LYS H H 1 9.024 0.000 . . . . . . . 281 LYS HN . 27511 1 66 . 1 1 21 21 LYS CA C 13 61.047 0.000 . . . . . . . 281 LYS CA . 27511 1 67 . 1 1 21 21 LYS CB C 13 31.242 0.000 . . . . . . . 281 LYS CB . 27511 1 68 . 1 1 21 21 LYS N N 15 120.594 0.000 . . . . . . . 281 LYS N . 27511 1 69 . 1 1 22 22 TYR H H 1 7.649 0.000 . . . . . . . 282 TYR HN . 27511 1 70 . 1 1 22 22 TYR CA C 13 58.131 0.000 . . . . . . . 282 TYR CA . 27511 1 71 . 1 1 22 22 TYR CB C 13 43.553 0.000 . . . . . . . 282 TYR CB . 27511 1 72 . 1 1 22 22 TYR N N 15 116.576 0.000 . . . . . . . 282 TYR N . 27511 1 73 . 1 1 23 23 GLN H H 1 8.640 0.000 . . . . . . . 283 GLN HN . 27511 1 74 . 1 1 23 23 GLN CA C 13 54.472 0.000 . . . . . . . 283 GLN CA . 27511 1 75 . 1 1 23 23 GLN CB C 13 31.776 0.000 . . . . . . . 283 GLN CB . 27511 1 76 . 1 1 23 23 GLN N N 15 115.820 0.000 . . . . . . . 283 GLN N . 27511 1 77 . 1 1 24 24 SER H H 1 8.872 0.000 . . . . . . . 284 SER HN . 27511 1 78 . 1 1 24 24 SER CA C 13 61.161 0.000 . . . . . . . 284 SER CA . 27511 1 79 . 1 1 24 24 SER CB C 13 63.048 0.000 . . . . . . . 284 SER CB . 27511 1 80 . 1 1 24 24 SER N N 15 115.921 0.000 . . . . . . . 284 SER N . 27511 1 81 . 1 1 25 25 ASN H H 1 7.491 0.000 . . . . . . . 285 ASN HN . 27511 1 82 . 1 1 25 25 ASN CA C 13 52.014 0.000 . . . . . . . 285 ASN CA . 27511 1 83 . 1 1 25 25 ASN CB C 13 38.579 0.000 . . . . . . . 285 ASN CB . 27511 1 84 . 1 1 25 25 ASN N N 15 112.976 0.000 . . . . . . . 285 ASN N . 27511 1 85 . 1 1 26 26 SER H H 1 7.833 0.000 . . . . . . . 286 SER HN . 27511 1 86 . 1 1 26 26 SER CA C 13 61.218 0.000 . . . . . . . 286 SER CA . 27511 1 87 . 1 1 26 26 SER CB C 13 64.305 0.000 . . . . . . . 286 SER CB . 27511 1 88 . 1 1 26 26 SER N N 15 120.187 0.000 . . . . . . . 286 SER N . 27511 1 89 . 1 1 27 27 ILE H H 1 9.114 0.000 . . . . . . . 287 ILE HN . 27511 1 90 . 1 1 27 27 ILE CA C 13 64.151 0.000 . . . . . . . 287 ILE CA . 27511 1 91 . 1 1 27 27 ILE CB C 13 37.836 0.000 . . . . . . . 287 ILE CB . 27511 1 92 . 1 1 27 27 ILE N N 15 128.313 0.000 . . . . . . . 287 ILE N . 27511 1 93 . 1 1 28 28 GLN H H 1 7.416 0.000 . . . . . . . 288 GLN HN . 27511 1 94 . 1 1 28 28 GLN CA C 13 61.724 0.000 . . . . . . . 288 GLN CA . 27511 1 95 . 1 1 28 28 GLN CB C 13 27.139 0.000 . . . . . . . 288 GLN CB . 27511 1 96 . 1 1 28 28 GLN N N 15 116.023 0.000 . . . . . . . 288 GLN N . 27511 1 97 . 1 1 29 29 ILE H H 1 6.611 0.000 . . . . . . . 289 ILE HN . 27511 1 98 . 1 1 29 29 ILE CA C 13 60.509 0.000 . . . . . . . 289 ILE CA . 27511 1 99 . 1 1 29 29 ILE CB C 13 34.694 0.000 . . . . . . . 289 ILE CB . 27511 1 100 . 1 1 29 29 ILE N N 15 116.632 0.000 . . . . . . . 289 ILE N . 27511 1 101 . 1 1 30 30 GLN H H 1 7.594 0.000 . . . . . . . 290 GLN HN . 27511 1 102 . 1 1 30 30 GLN CA C 13 60.158 0.000 . . . . . . . 290 GLN CA . 27511 1 103 . 1 1 30 30 GLN CB C 13 28.783 0.000 . . . . . . . 290 GLN CB . 27511 1 104 . 1 1 30 30 GLN N N 15 119.826 0.000 . . . . . . . 290 GLN N . 27511 1 105 . 1 1 31 31 TRP H H 1 8.587 0.000 . . . . . . . 291 TRP HN . 27511 1 106 . 1 1 31 31 TRP CA C 13 57.842 0.000 . . . . . . . 291 TRP CA . 27511 1 107 . 1 1 31 31 TRP CB C 13 31.491 0.000 . . . . . . . 291 TRP CB . 27511 1 108 . 1 1 31 31 TRP N N 15 119.273 0.000 . . . . . . . 291 TRP N . 27511 1 109 . 1 1 32 32 PHE H H 1 8.691 0.000 . . . . . . . 292 PHE HN . 27511 1 110 . 1 1 32 32 PHE CA C 13 63.083 0.000 . . . . . . . 292 PHE CA . 27511 1 111 . 1 1 32 32 PHE CB C 13 39.094 0.000 . . . . . . . 292 PHE CB . 27511 1 112 . 1 1 32 32 PHE N N 15 122.727 0.000 . . . . . . . 292 PHE N . 27511 1 113 . 1 1 33 33 TRP H H 1 8.171 0.000 . . . . . . . 293 TRP HN . 27511 1 114 . 1 1 33 33 TRP CA C 13 60.492 0.000 . . . . . . . 293 TRP CA . 27511 1 115 . 1 1 33 33 TRP CB C 13 29.661 0.000 . . . . . . . 293 TRP CB . 27511 1 116 . 1 1 33 33 TRP N N 15 118.664 0.000 . . . . . . . 293 TRP N . 27511 1 117 . 1 1 34 34 ARG H H 1 7.811 0.000 . . . . . . . 294 ARG HN . 27511 1 118 . 1 1 34 34 ARG CA C 13 60.208 0.000 . . . . . . . 294 ARG CA . 27511 1 119 . 1 1 34 34 ARG CB C 13 31.048 0.000 . . . . . . . 294 ARG CB . 27511 1 120 . 1 1 34 34 ARG N N 15 119.527 0.000 . . . . . . . 294 ARG N . 27511 1 121 . 1 1 35 35 ALA H H 1 9.003 0.000 . . . . . . . 295 ALA HN . 27511 1 122 . 1 1 35 35 ALA CA C 13 55.101 0.000 . . . . . . . 295 ALA CA . 27511 1 123 . 1 1 35 35 ALA CB C 13 17.141 0.000 . . . . . . . 295 ALA CB . 27511 1 124 . 1 1 35 35 ALA N N 15 122.625 0.000 . . . . . . . 295 ALA N . 27511 1 125 . 1 1 36 36 LEU H H 1 7.990 0.000 . . . . . . . 296 LEU HN . 27511 1 126 . 1 1 36 36 LEU CA C 13 58.074 0.000 . . . . . . . 296 LEU CA . 27511 1 127 . 1 1 36 36 LEU CB C 13 41.495 0.000 . . . . . . . 296 LEU CB . 27511 1 128 . 1 1 36 36 LEU N N 15 119.273 0.000 . . . . . . . 296 LEU N . 27511 1 129 . 1 1 37 37 ARG H H 1 8.014 0.000 . . . . . . . 297 ARG HN . 27511 1 130 . 1 1 37 37 ARG CA C 13 59.600 0.000 . . . . . . . 297 ARG CA . 27511 1 131 . 1 1 37 37 ARG CB C 13 30.519 0.000 . . . . . . . 297 ARG CB . 27511 1 132 . 1 1 37 37 ARG N N 15 115.414 0.000 . . . . . . . 297 ARG N . 27511 1 133 . 1 1 38 38 SER H H 1 7.538 0.000 . . . . . . . 298 SER HN . 27511 1 134 . 1 1 38 38 SER CA C 13 60.246 0.000 . . . . . . . 298 SER CA . 27511 1 135 . 1 1 38 38 SER CB C 13 64.706 0.000 . . . . . . . 298 SER CB . 27511 1 136 . 1 1 38 38 SER N N 15 113.992 0.000 . . . . . . . 298 SER N . 27511 1 137 . 1 1 39 39 PHE H H 1 7.424 0.000 . . . . . . . 299 PHE HN . 27511 1 138 . 1 1 39 39 PHE CA C 13 54.129 0.000 . . . . . . . 299 PHE CA . 27511 1 139 . 1 1 39 39 PHE CB C 13 38.579 0.000 . . . . . . . 299 PHE CB . 27511 1 140 . 1 1 39 39 PHE N N 15 124.656 0.000 . . . . . . . 299 PHE N . 27511 1 141 . 1 1 40 40 ASP H H 1 9.347 0.000 . . . . . . . 300 ASP HN . 27511 1 142 . 1 1 40 40 ASP CA C 13 53.519 0.000 . . . . . . . 300 ASP CA . 27511 1 143 . 1 1 40 40 ASP CB C 13 41.438 0.000 . . . . . . . 300 ASP CB . 27511 1 144 . 1 1 40 40 ASP N N 15 122.828 0.000 . . . . . . . 300 ASP N . 27511 1 145 . 1 1 41 41 GLN H H 1 8.677 0.000 . . . . . . . 301 GLN HN . 27511 1 146 . 1 1 41 41 GLN CA C 13 60.304 0.000 . . . . . . . 301 GLN CA . 27511 1 147 . 1 1 41 41 GLN CB C 13 28.060 0.000 . . . . . . . 301 GLN CB . 27511 1 148 . 1 1 41 41 GLN N N 15 118.054 0.000 . . . . . . . 301 GLN N . 27511 1 149 . 1 1 42 42 ALA H H 1 8.323 0.000 . . . . . . . 302 ALA HN . 27511 1 150 . 1 1 42 42 ALA CA C 13 55.902 0.000 . . . . . . . 302 ALA CA . 27511 1 151 . 1 1 42 42 ALA CB C 13 18.399 0.000 . . . . . . . 302 ALA CB . 27511 1 152 . 1 1 42 42 ALA N N 15 121.857 0.000 . . . . . . . 302 ALA N . 27511 1 153 . 1 1 43 43 ASP H H 1 8.219 0.000 . . . . . . . 303 ASP HN . 27511 1 154 . 1 1 43 43 ASP CA C 13 58.074 0.000 . . . . . . . 303 ASP CA . 27511 1 155 . 1 1 43 43 ASP CB C 13 39.952 0.000 . . . . . . . 303 ASP CB . 27511 1 156 . 1 1 43 43 ASP N N 15 119.883 0.000 . . . . . . . 303 ASP N . 27511 1 157 . 1 1 44 44 ARG H H 1 8.807 0.000 . . . . . . . 304 ARG HN . 27511 1 158 . 1 1 44 44 ARG CA C 13 61.561 0.000 . . . . . . . 304 ARG CA . 27511 1 159 . 1 1 44 44 ARG CB C 13 30.933 0.000 . . . . . . . 304 ARG CB . 27511 1 160 . 1 1 44 44 ARG N N 15 120.797 0.000 . . . . . . . 304 ARG N . 27511 1 161 . 1 1 45 45 ALA H H 1 8.166 0.000 . . . . . . . 305 ALA HN . 27511 1 162 . 1 1 45 45 ALA CA C 13 56.187 0.000 . . . . . . . 305 ALA CA . 27511 1 163 . 1 1 45 45 ALA CB C 13 18.285 0.000 . . . . . . . 305 ALA CB . 27511 1 164 . 1 1 45 45 ALA N N 15 121.508 0.000 . . . . . . . 305 ALA N . 27511 1 165 . 1 1 46 46 LYS H H 1 8.065 0.000 . . . . . . . 306 LYS HN . 27511 1 166 . 1 1 46 46 LYS CA C 13 60.267 0.000 . . . . . . . 306 LYS CA . 27511 1 167 . 1 1 46 46 LYS CB C 13 33.303 0.000 . . . . . . . 306 LYS CB . 27511 1 168 . 1 1 46 46 LYS N N 15 119.324 0.000 . . . . . . . 306 LYS N . 27511 1 169 . 1 1 47 47 PHE H H 1 8.700 0.000 . . . . . . . 307 PHE HN . 27511 1 170 . 1 1 47 47 PHE CA C 13 62.640 0.000 . . . . . . . 307 PHE CA . 27511 1 171 . 1 1 47 47 PHE CB C 13 38.651 0.000 . . . . . . . 307 PHE CB . 27511 1 172 . 1 1 47 47 PHE N N 15 121.857 0.000 . . . . . . . 307 PHE N . 27511 1 173 . 1 1 48 48 LEU H H 1 8.276 0.000 . . . . . . . 308 LEU HN . 27511 1 174 . 1 1 48 48 LEU CA C 13 58.335 0.000 . . . . . . . 308 LEU CA . 27511 1 175 . 1 1 48 48 LEU CB C 13 42.191 0.000 . . . . . . . 308 LEU CB . 27511 1 176 . 1 1 48 48 LEU N N 15 121.045 0.000 . . . . . . . 308 LEU N . 27511 1 177 . 1 1 49 49 GLN H H 1 8.235 0.000 . . . . . . . 309 GLN HN . 27511 1 178 . 1 1 49 49 GLN CA C 13 59.491 0.000 . . . . . . . 309 GLN CA . 27511 1 179 . 1 1 49 49 GLN CB C 13 28.631 0.000 . . . . . . . 309 GLN CB . 27511 1 180 . 1 1 49 49 GLN N N 15 122.117 0.000 . . . . . . . 309 GLN N . 27511 1 181 . 1 1 50 50 PHE H H 1 8.053 0.000 . . . . . . . 310 PHE HN . 27511 1 182 . 1 1 50 50 PHE CA C 13 60.082 0.000 . . . . . . . 310 PHE CA . 27511 1 183 . 1 1 50 50 PHE CB C 13 39.715 0.000 . . . . . . . 310 PHE CB . 27511 1 184 . 1 1 50 50 PHE N N 15 122.670 0.000 . . . . . . . 310 PHE N . 27511 1 185 . 1 1 51 51 VAL H H 1 7.283 0.000 . . . . . . . 311 VAL HN . 27511 1 186 . 1 1 51 51 VAL CA C 13 64.134 0.000 . . . . . . . 311 VAL CA . 27511 1 187 . 1 1 51 51 VAL CB C 13 33.264 0.000 . . . . . . . 311 VAL CB . 27511 1 188 . 1 1 51 51 VAL N N 15 107.390 0.000 . . . . . . . 311 VAL N . 27511 1 189 . 1 1 52 52 THR H H 1 8.011 0.000 . . . . . . . 312 THR HN . 27511 1 190 . 1 1 52 52 THR CA C 13 62.076 0.000 . . . . . . . 312 THR CA . 27511 1 191 . 1 1 52 52 THR CB C 13 72.766 0.000 . . . . . . . 312 THR CB . 27511 1 192 . 1 1 52 52 THR N N 15 130.903 0.000 . . . . . . . 312 THR N . 27511 1 193 . 1 1 53 53 GLY H H 1 8.046 0.000 . . . . . . . 313 GLY HN . 27511 1 194 . 1 1 53 53 GLY CA C 13 45.726 0.000 . . . . . . . 313 GLY CA . 27511 1 195 . 1 1 53 53 GLY N N 15 111.452 0.000 . . . . . . . 313 GLY N . 27511 1 196 . 1 1 54 54 THR H H 1 8.062 0.000 . . . . . . . 314 THR HN . 27511 1 197 . 1 1 54 54 THR CA C 13 60.303 0.000 . . . . . . . 314 THR CA . 27511 1 198 . 1 1 54 54 THR CB C 13 70.244 0.000 . . . . . . . 314 THR CB . 27511 1 199 . 1 1 54 54 THR N N 15 114.804 0.000 . . . . . . . 314 THR N . 27511 1 200 . 1 1 55 55 SER H H 1 8.146 0.000 . . . . . . . 315 SER HN . 27511 1 201 . 1 1 55 55 SER CA C 13 58.303 0.000 . . . . . . . 315 SER CA . 27511 1 202 . 1 1 55 55 SER CB C 13 64.534 0.000 . . . . . . . 315 SER CB . 27511 1 203 . 1 1 55 55 SER N N 15 116.531 0.000 . . . . . . . 315 SER N . 27511 1 204 . 1 1 56 56 LYS H H 1 7.815 0.000 . . . . . . . 316 LYS HN . 27511 1 205 . 1 1 56 56 LYS CA C 13 56.588 0.000 . . . . . . . 316 LYS CA . 27511 1 206 . 1 1 56 56 LYS CB C 13 33.777 0.000 . . . . . . . 316 LYS CB . 27511 1 207 . 1 1 56 56 LYS N N 15 122.168 0.000 . . . . . . . 316 LYS N . 27511 1 208 . 1 1 57 57 VAL H H 1 8.130 0.000 . . . . . . . 317 VAL HN . 27511 1 209 . 1 1 57 57 VAL CA C 13 60.024 0.000 . . . . . . . 317 VAL CA . 27511 1 210 . 1 1 57 57 VAL CB C 13 34.048 0.000 . . . . . . . 317 VAL CB . 27511 1 211 . 1 1 57 57 VAL N N 15 125.266 0.000 . . . . . . . 317 VAL N . 27511 1 212 . 1 1 58 58 PRO CA C 13 63.214 0.000 . . . . . . . 318 PRO CA . 27511 1 213 . 1 1 58 58 PRO CB C 13 32.092 0.000 . . . . . . . 318 PRO CB . 27511 1 214 . 1 1 59 59 LEU H H 1 8.585 0.000 . . . . . . . 319 LEU HN . 27511 1 215 . 1 1 59 59 LEU CA C 13 58.360 0.000 . . . . . . . 319 LEU CA . 27511 1 216 . 1 1 59 59 LEU CB C 13 42.430 0.000 . . . . . . . 319 LEU CB . 27511 1 217 . 1 1 59 59 LEU N N 15 126.078 0.000 . . . . . . . 319 LEU N . 27511 1 218 . 1 1 60 60 GLN H H 1 8.305 0.000 . . . . . . . 320 GLN HN . 27511 1 219 . 1 1 60 60 GLN CA C 13 56.359 0.000 . . . . . . . 320 GLN CA . 27511 1 220 . 1 1 60 60 GLN CB C 13 28.689 0.000 . . . . . . . 320 GLN CB . 27511 1 221 . 1 1 60 60 GLN N N 15 114.093 0.000 . . . . . . . 320 GLN N . 27511 1 222 . 1 1 61 61 GLY H H 1 7.610 0.000 . . . . . . . 321 GLY HN . 27511 1 223 . 1 1 61 61 GLY CA C 13 44.582 0.000 . . . . . . . 321 GLY CA . 27511 1 224 . 1 1 61 61 GLY N N 15 107.187 0.000 . . . . . . . 321 GLY N . 27511 1 225 . 1 1 62 62 PHE H H 1 9.324 0.000 . . . . . . . 322 PHE HN . 27511 1 226 . 1 1 62 62 PHE CA C 13 63.677 0.000 . . . . . . . 322 PHE CA . 27511 1 227 . 1 1 62 62 PHE CB C 13 38.555 0.000 . . . . . . . 322 PHE CB . 27511 1 228 . 1 1 62 62 PHE N N 15 117.293 0.000 . . . . . . . 322 PHE N . 27511 1 229 . 1 1 63 63 ALA H H 1 9.151 0.000 . . . . . . . 323 ALA HN . 27511 1 230 . 1 1 63 63 ALA CA C 13 55.101 0.000 . . . . . . . 323 ALA CA . 27511 1 231 . 1 1 63 63 ALA CB C 13 19.024 0.000 . . . . . . . 323 ALA CB . 27511 1 232 . 1 1 63 63 ALA N N 15 124.453 0.000 . . . . . . . 323 ALA N . 27511 1 233 . 1 1 64 64 ALA H H 1 7.728 0.000 . . . . . . . 324 ALA HN . 27511 1 234 . 1 1 64 64 ALA CA C 13 50.471 0.000 . . . . . . . 324 ALA CA . 27511 1 235 . 1 1 64 64 ALA CB C 13 19.885 0.000 . . . . . . . 324 ALA CB . 27511 1 236 . 1 1 64 64 ALA N N 15 118.359 0.000 . . . . . . . 324 ALA N . 27511 1 237 . 1 1 65 65 LEU H H 1 6.761 0.000 . . . . . . . 325 LEU HN . 27511 1 238 . 1 1 65 65 LEU CA C 13 56.645 0.000 . . . . . . . 325 LEU CA . 27511 1 239 . 1 1 65 65 LEU CB C 13 43.896 0.000 . . . . . . . 325 LEU CB . 27511 1 240 . 1 1 65 65 LEU N N 15 121.101 0.000 . . . . . . . 325 LEU N . 27511 1 241 . 1 1 66 66 GLU H H 1 8.620 0.000 . . . . . . . 326 GLU HN . 27511 1 242 . 1 1 66 66 GLU CA C 13 57.216 0.000 . . . . . . . 326 GLU CA . 27511 1 243 . 1 1 66 66 GLU CB C 13 32.520 0.000 . . . . . . . 326 GLU CB . 27511 1 244 . 1 1 66 66 GLU N N 15 123.742 0.000 . . . . . . . 326 GLU N . 27511 1 245 . 1 1 67 67 GLY H H 1 8.559 0.000 . . . . . . . 327 GLY HN . 27511 1 246 . 1 1 67 67 GLY CA C 13 44.525 0.000 . . . . . . . 327 GLY CA . 27511 1 247 . 1 1 67 67 GLY N N 15 111.859 0.000 . . . . . . . 327 GLY N . 27511 1 248 . 1 1 68 68 MET H H 1 8.683 0.000 . . . . . . . 328 MET HN . 27511 1 249 . 1 1 68 68 MET CA C 13 58.474 0.000 . . . . . . . 328 MET CA . 27511 1 250 . 1 1 68 68 MET CB C 13 33.549 0.000 . . . . . . . 328 MET CB . 27511 1 251 . 1 1 68 68 MET N N 15 121.305 0.000 . . . . . . . 328 MET N . 27511 1 252 . 1 1 69 69 ASN H H 1 8.825 0.000 . . . . . . . 329 ASN HN . 27511 1 253 . 1 1 69 69 ASN CA C 13 53.100 0.000 . . . . . . . 329 ASN CA . 27511 1 254 . 1 1 69 69 ASN CB C 13 39.723 0.000 . . . . . . . 329 ASN CB . 27511 1 255 . 1 1 69 69 ASN N N 15 116.531 0.000 . . . . . . . 329 ASN N . 27511 1 256 . 1 1 70 70 GLY H H 1 7.806 0.000 . . . . . . . 330 GLY HN . 27511 1 257 . 1 1 70 70 GLY CA C 13 44.848 0.000 . . . . . . . 330 GLY CA . 27511 1 258 . 1 1 70 70 GLY N N 15 109.218 0.000 . . . . . . . 330 GLY N . 27511 1 259 . 1 1 71 71 ILE H H 1 8.425 0.000 . . . . . . . 331 ILE HN . 27511 1 260 . 1 1 71 71 ILE CA C 13 62.648 0.000 . . . . . . . 331 ILE CA . 27511 1 261 . 1 1 71 71 ILE CB C 13 38.294 0.000 . . . . . . . 331 ILE CB . 27511 1 262 . 1 1 71 71 ILE N N 15 123.234 0.000 . . . . . . . 331 ILE N . 27511 1 263 . 1 1 72 72 GLN H H 1 8.964 0.000 . . . . . . . 332 GLN HN . 27511 1 264 . 1 1 72 72 GLN CA C 13 55.330 0.000 . . . . . . . 332 GLN CA . 27511 1 265 . 1 1 72 72 GLN CB C 13 31.188 0.000 . . . . . . . 332 GLN CB . 27511 1 266 . 1 1 72 72 GLN N N 15 129.329 0.000 . . . . . . . 332 GLN N . 27511 1 267 . 1 1 73 73 LYS H H 1 8.534 0.000 . . . . . . . 333 LYS HN . 27511 1 268 . 1 1 73 73 LYS CA C 13 58.474 0.000 . . . . . . . 333 LYS CA . 27511 1 269 . 1 1 73 73 LYS CB C 13 33.148 0.000 . . . . . . . 333 LYS CB . 27511 1 270 . 1 1 73 73 LYS N N 15 127.196 0.000 . . . . . . . 333 LYS N . 27511 1 271 . 1 1 74 74 PHE H H 1 8.809 0.000 . . . . . . . 334 PHE HN . 27511 1 272 . 1 1 74 74 PHE CA C 13 56.986 0.000 . . . . . . . 334 PHE CA . 27511 1 273 . 1 1 74 74 PHE CB C 13 40.009 0.000 . . . . . . . 334 PHE CB . 27511 1 274 . 1 1 74 74 PHE N N 15 121.711 0.000 . . . . . . . 334 PHE N . 27511 1 275 . 1 1 75 75 GLN H H 1 8.236 0.000 . . . . . . . 335 GLN HN . 27511 1 276 . 1 1 75 75 GLN CA C 13 52.283 0.000 . . . . . . . 335 GLN CA . 27511 1 277 . 1 1 75 75 GLN CB C 13 33.148 0.000 . . . . . . . 335 GLN CB . 27511 1 278 . 1 1 75 75 GLN N N 15 122.596 0.000 . . . . . . . 335 GLN N . 27511 1 279 . 1 1 76 76 ILE H H 1 8.237 0.000 . . . . . . . 336 ILE HN . 27511 1 280 . 1 1 76 76 ILE CA C 13 60.761 0.000 . . . . . . . 336 ILE CA . 27511 1 281 . 1 1 76 76 ILE CB C 13 40.752 0.000 . . . . . . . 336 ILE CB . 27511 1 282 . 1 1 76 76 ILE N N 15 120.543 0.000 . . . . . . . 336 ILE N . 27511 1 283 . 1 1 77 77 HIS H H 1 9.713 0.000 . . . . . . . 337 HIS HN . 27511 1 284 . 1 1 77 77 HIS CA C 13 54.072 0.000 . . . . . . . 337 HIS CA . 27511 1 285 . 1 1 77 77 HIS CB C 13 34.177 0.000 . . . . . . . 337 HIS CB . 27511 1 286 . 1 1 77 77 HIS N N 15 127.805 0.000 . . . . . . . 337 HIS N . 27511 1 287 . 1 1 78 78 ARG H H 1 7.166 0.000 . . . . . . . 338 ARG HN . 27511 1 288 . 1 1 78 78 ARG CA C 13 57.926 0.000 . . . . . . . 338 ARG CA . 27511 1 289 . 1 1 78 78 ARG CB C 13 31.662 0.000 . . . . . . . 338 ARG CB . 27511 1 290 . 1 1 78 78 ARG N N 15 122.016 0.000 . . . . . . . 338 ARG N . 27511 1 291 . 1 1 79 79 ASP H H 1 6.985 0.000 . . . . . . . 339 ASP HN . 27511 1 292 . 1 1 79 79 ASP CA C 13 52.414 0.000 . . . . . . . 339 ASP CA . 27511 1 293 . 1 1 79 79 ASP CB C 13 42.846 0.000 . . . . . . . 339 ASP CB . 27511 1 294 . 1 1 79 79 ASP N N 15 129.125 0.000 . . . . . . . 339 ASP N . 27511 1 295 . 1 1 80 80 ASP H H 1 8.662 0.000 . . . . . . . 340 ASP HN . 27511 1 296 . 1 1 80 80 ASP CA C 13 55.616 0.000 . . . . . . . 340 ASP CA . 27511 1 297 . 1 1 80 80 ASP CB C 13 41.729 0.000 . . . . . . . 340 ASP CB . 27511 1 298 . 1 1 80 80 ASP N N 15 125.571 0.000 . . . . . . . 340 ASP N . 27511 1 299 . 1 1 81 81 ARG H H 1 8.036 0.000 . . . . . . . 341 ARG HN . 27511 1 300 . 1 1 81 81 ARG CA C 13 58.154 0.000 . . . . . . . 341 ARG CA . 27511 1 301 . 1 1 81 81 ARG CB C 13 31.261 0.000 . . . . . . . 341 ARG CB . 27511 1 302 . 1 1 81 81 ARG N N 15 120.137 0.000 . . . . . . . 341 ARG N . 27511 1 303 . 1 1 82 82 SER H H 1 7.593 0.000 . . . . . . . 342 SER HN . 27511 1 304 . 1 1 82 82 SER CA C 13 58.874 0.000 . . . . . . . 342 SER CA . 27511 1 305 . 1 1 82 82 SER CB C 13 64.363 0.000 . . . . . . . 342 SER CB . 27511 1 306 . 1 1 82 82 SER N N 15 109.827 0.000 . . . . . . . 342 SER N . 27511 1 307 . 1 1 83 83 THR H H 1 8.365 0.000 . . . . . . . 343 THR HN . 27511 1 308 . 1 1 83 83 THR CA C 13 63.048 0.000 . . . . . . . 343 THR CA . 27511 1 309 . 1 1 83 83 THR CB C 13 68.364 0.000 . . . . . . . 343 THR CB . 27511 1 310 . 1 1 83 83 THR N N 15 111.046 0.000 . . . . . . . 343 THR N . 27511 1 311 . 1 1 84 84 ASP H H 1 8.438 0.000 . . . . . . . 344 ASP HN . 27511 1 312 . 1 1 84 84 ASP CA C 13 54.015 0.000 . . . . . . . 344 ASP CA . 27511 1 313 . 1 1 84 84 ASP CB C 13 40.981 0.000 . . . . . . . 344 ASP CB . 27511 1 314 . 1 1 84 84 ASP N N 15 119.781 0.000 . . . . . . . 344 ASP N . 27511 1 315 . 1 1 85 85 ARG H H 1 7.238 0.000 . . . . . . . 345 ARG HN . 27511 1 316 . 1 1 85 85 ARG CA C 13 54.788 0.000 . . . . . . . 345 ARG CA . 27511 1 317 . 1 1 85 85 ARG CB C 13 32.291 0.000 . . . . . . . 345 ARG CB . 27511 1 318 . 1 1 85 85 ARG N N 15 117.140 0.000 . . . . . . . 345 ARG N . 27511 1 319 . 1 1 86 86 LEU H H 1 8.564 0.000 . . . . . . . 346 LEU HN . 27511 1 320 . 1 1 86 86 LEU CA C 13 55.108 0.000 . . . . . . . 346 LEU CA . 27511 1 321 . 1 1 86 86 LEU CB C 13 42.111 0.000 . . . . . . . 346 LEU CB . 27511 1 322 . 1 1 86 86 LEU N N 15 122.117 0.000 . . . . . . . 346 LEU N . 27511 1 323 . 1 1 87 87 PRO CA C 13 63.883 0.000 . . . . . . . 347 PRO CA . 27511 1 324 . 1 1 87 87 PRO CB C 13 33.377 0.000 . . . . . . . 347 PRO CB . 27511 1 325 . 1 1 88 88 SER H H 1 8.437 0.000 . . . . . . . 348 SER HN . 27511 1 326 . 1 1 88 88 SER CA C 13 57.793 0.000 . . . . . . . 348 SER CA . 27511 1 327 . 1 1 88 88 SER CB C 13 66.306 0.000 . . . . . . . 348 SER CB . 27511 1 328 . 1 1 88 88 SER N N 15 114.499 0.000 . . . . . . . 348 SER N . 27511 1 329 . 1 1 89 89 ALA H H 1 8.421 0.000 . . . . . . . 349 ALA HN . 27511 1 330 . 1 1 89 89 ALA CA C 13 50.699 0.000 . . . . . . . 349 ALA CA . 27511 1 331 . 1 1 89 89 ALA CB C 13 23.887 0.000 . . . . . . . 349 ALA CB . 27511 1 332 . 1 1 89 89 ALA N N 15 123.336 0.000 . . . . . . . 349 ALA N . 27511 1 333 . 1 1 90 90 HIS H H 1 8.795 0.000 . . . . . . . 350 HIS HN . 27511 1 334 . 1 1 90 90 HIS CA C 13 54.446 0.000 . . . . . . . 350 HIS CA . 27511 1 335 . 1 1 90 90 HIS CB C 13 30.347 0.000 . . . . . . . 350 HIS CB . 27511 1 336 . 1 1 90 90 HIS N N 15 119.883 0.000 . . . . . . . 350 HIS N . 27511 1 337 . 1 1 91 91 THR H H 1 8.802 0.000 . . . . . . . 351 THR HN . 27511 1 338 . 1 1 91 91 THR CA C 13 65.277 0.000 . . . . . . . 351 THR CA . 27511 1 339 . 1 1 91 91 THR CB C 13 69.037 0.000 . . . . . . . 351 THR CB . 27511 1 340 . 1 1 91 91 THR N N 15 118.359 0.000 . . . . . . . 351 THR N . 27511 1 341 . 1 1 92 92 CYS H H 1 8.245 0.000 . . . . . . . 352 CYS HN . 27511 1 342 . 1 1 92 92 CYS CA C 13 60.589 0.000 . . . . . . . 352 CYS CA . 27511 1 343 . 1 1 92 92 CYS CB C 13 27.374 0.000 . . . . . . . 352 CYS CB . 27511 1 344 . 1 1 92 92 CYS N N 15 118.258 0.000 . . . . . . . 352 CYS N . 27511 1 345 . 1 1 93 93 PHE H H 1 7.149 0.000 . . . . . . . 353 PHE HN . 27511 1 346 . 1 1 93 93 PHE CA C 13 55.673 0.000 . . . . . . . 353 PHE CA . 27511 1 347 . 1 1 93 93 PHE CB C 13 41.095 0.000 . . . . . . . 353 PHE CB . 27511 1 348 . 1 1 93 93 PHE N N 15 116.531 0.000 . . . . . . . 353 PHE N . 27511 1 349 . 1 1 94 94 ASN H H 1 7.828 0.000 . . . . . . . 354 ASN HN . 27511 1 350 . 1 1 94 94 ASN CA C 13 55.048 0.000 . . . . . . . 354 ASN CA . 27511 1 351 . 1 1 94 94 ASN CB C 13 38.065 0.000 . . . . . . . 354 ASN CB . 27511 1 352 . 1 1 94 94 ASN N N 15 117.750 0.000 . . . . . . . 354 ASN N . 27511 1 353 . 1 1 95 95 GLN H H 1 7.194 0.000 . . . . . . . 355 GLN HN . 27511 1 354 . 1 1 95 95 GLN CA C 13 54.358 0.000 . . . . . . . 355 GLN CA . 27511 1 355 . 1 1 95 95 GLN CB C 13 33.834 0.000 . . . . . . . 355 GLN CB . 27511 1 356 . 1 1 95 95 GLN N N 15 115.007 0.000 . . . . . . . 355 GLN N . 27511 1 357 . 1 1 96 96 LEU H H 1 8.946 0.000 . . . . . . . 356 LEU HN . 27511 1 358 . 1 1 96 96 LEU CA C 13 53.542 0.000 . . . . . . . 356 LEU CA . 27511 1 359 . 1 1 96 96 LEU CB C 13 47.040 0.000 . . . . . . . 356 LEU CB . 27511 1 360 . 1 1 96 96 LEU N N 15 127.602 0.000 . . . . . . . 356 LEU N . 27511 1 361 . 1 1 97 97 ASP H H 1 9.543 0.000 . . . . . . . 357 ASP HN . 27511 1 362 . 1 1 97 97 ASP CA C 13 54.178 0.000 . . . . . . . 357 ASP CA . 27511 1 363 . 1 1 97 97 ASP CB C 13 40.695 0.000 . . . . . . . 357 ASP CB . 27511 1 364 . 1 1 97 97 ASP N N 15 129.633 0.000 . . . . . . . 357 ASP N . 27511 1 365 . 1 1 98 98 LEU H H 1 9.033 0.000 . . . . . . . 358 LEU HN . 27511 1 366 . 1 1 98 98 LEU CA C 13 51.500 0.000 . . . . . . . 358 LEU CA . 27511 1 367 . 1 1 98 98 LEU CB C 13 47.040 0.000 . . . . . . . 358 LEU CB . 27511 1 368 . 1 1 98 98 LEU N N 15 124.961 0.000 . . . . . . . 358 LEU N . 27511 1 369 . 1 1 99 99 PRO CA C 13 63.013 0.000 . . . . . . . 359 PRO CA . 27511 1 370 . 1 1 99 99 PRO CB C 13 32.842 0.000 . . . . . . . 359 PRO CB . 27511 1 371 . 1 1 100 100 ALA H H 1 8.161 0.000 . . . . . . . 360 ALA HN . 27511 1 372 . 1 1 100 100 ALA CA C 13 50.699 0.000 . . . . . . . 360 ALA CA . 27511 1 373 . 1 1 100 100 ALA CB C 13 16.570 0.000 . . . . . . . 360 ALA CB . 27511 1 374 . 1 1 100 100 ALA N N 15 123.641 0.000 . . . . . . . 360 ALA N . 27511 1 375 . 1 1 101 101 TYR H H 1 7.916 0.000 . . . . . . . 361 TYR HN . 27511 1 376 . 1 1 101 101 TYR CA C 13 60.132 0.000 . . . . . . . 361 TYR CA . 27511 1 377 . 1 1 101 101 TYR CB C 13 41.495 0.000 . . . . . . . 361 TYR CB . 27511 1 378 . 1 1 101 101 TYR N N 15 119.070 0.000 . . . . . . . 361 TYR N . 27511 1 379 . 1 1 102 102 GLU H H 1 10.475 0.000 . . . . . . . 362 GLU HN . 27511 1 380 . 1 1 102 102 GLU CA C 13 60.189 0.000 . . . . . . . 362 GLU CA . 27511 1 381 . 1 1 102 102 GLU CB C 13 30.404 0.000 . . . . . . . 362 GLU CB . 27511 1 382 . 1 1 102 102 GLU N N 15 116.328 0.000 . . . . . . . 362 GLU N . 27511 1 383 . 1 1 103 103 SER H H 1 7.372 0.000 . . . . . . . 363 SER HN . 27511 1 384 . 1 1 103 103 SER CA C 13 57.223 0.000 . . . . . . . 363 SER CA . 27511 1 385 . 1 1 103 103 SER CB C 13 67.022 0.000 . . . . . . . 363 SER CB . 27511 1 386 . 1 1 103 103 SER N N 15 110.538 0.000 . . . . . . . 363 SER N . 27511 1 387 . 1 1 104 104 PHE H H 1 7.556 0.000 . . . . . . . 364 PHE HN . 27511 1 388 . 1 1 104 104 PHE CA C 13 61.618 0.000 . . . . . . . 364 PHE CA . 27511 1 389 . 1 1 104 104 PHE CB C 13 38.351 0.000 . . . . . . . 364 PHE CB . 27511 1 390 . 1 1 104 104 PHE N N 15 121.812 0.000 . . . . . . . 364 PHE N . 27511 1 391 . 1 1 105 105 GLU H H 1 8.685 0.000 . . . . . . . 365 GLU HN . 27511 1 392 . 1 1 105 105 GLU CA C 13 60.674 0.000 . . . . . . . 365 GLU CA . 27511 1 393 . 1 1 105 105 GLU CB C 13 28.804 0.000 . . . . . . . 365 GLU CB . 27511 1 394 . 1 1 105 105 GLU N N 15 117.242 0.000 . . . . . . . 365 GLU N . 27511 1 395 . 1 1 106 106 LYS H H 1 7.690 0.000 . . . . . . . 366 LYS HN . 27511 1 396 . 1 1 106 106 LYS CA C 13 59.789 0.000 . . . . . . . 366 LYS CA . 27511 1 397 . 1 1 106 106 LYS CB C 13 34.120 0.000 . . . . . . . 366 LYS CB . 27511 1 398 . 1 1 106 106 LYS N N 15 120.289 0.000 . . . . . . . 366 LYS N . 27511 1 399 . 1 1 107 107 LEU H H 1 7.576 0.000 . . . . . . . 367 LEU HN . 27511 1 400 . 1 1 107 107 LEU CA C 13 60.779 0.000 . . . . . . . 367 LEU CA . 27511 1 401 . 1 1 107 107 LEU CB C 13 42.417 0.000 . . . . . . . 367 LEU CB . 27511 1 402 . 1 1 107 107 LEU N N 15 119.578 0.000 . . . . . . . 367 LEU N . 27511 1 403 . 1 1 108 108 ARG H H 1 8.568 0.000 . . . . . . . 368 ARG HN . 27511 1 404 . 1 1 108 108 ARG CA C 13 60.761 0.000 . . . . . . . 368 ARG CA . 27511 1 405 . 1 1 108 108 ARG CB C 13 30.004 0.000 . . . . . . . 368 ARG CB . 27511 1 406 . 1 1 108 108 ARG N N 15 118.461 0.000 . . . . . . . 368 ARG N . 27511 1 407 . 1 1 109 109 HIS H H 1 7.646 0.000 . . . . . . . 369 HIS HN . 27511 1 408 . 1 1 109 109 HIS CA C 13 59.846 0.000 . . . . . . . 369 HIS CA . 27511 1 409 . 1 1 109 109 HIS CB C 13 31.262 0.000 . . . . . . . 369 HIS CB . 27511 1 410 . 1 1 109 109 HIS N N 15 116.366 0.000 . . . . . . . 369 HIS N . 27511 1 411 . 1 1 110 110 MET H H 1 8.362 0.000 . . . . . . . 370 MET HN . 27511 1 412 . 1 1 110 110 MET CA C 13 57.960 0.000 . . . . . . . 370 MET CA . 27511 1 413 . 1 1 110 110 MET CB C 13 33.034 0.000 . . . . . . . 370 MET CB . 27511 1 414 . 1 1 110 110 MET N N 15 115.921 0.000 . . . . . . . 370 MET N . 27511 1 415 . 1 1 111 111 LEU H H 1 8.394 0.000 . . . . . . . 371 LEU HN . 27511 1 416 . 1 1 111 111 LEU CA C 13 59.015 0.000 . . . . . . . 371 LEU CA . 27511 1 417 . 1 1 111 111 LEU CB C 13 43.270 0.000 . . . . . . . 371 LEU CB . 27511 1 418 . 1 1 111 111 LEU N N 15 118.664 0.000 . . . . . . . 371 LEU N . 27511 1 419 . 1 1 112 112 LEU H H 1 7.994 0.000 . . . . . . . 372 LEU HN . 27511 1 420 . 1 1 112 112 LEU CA C 13 58.550 0.000 . . . . . . . 372 LEU CA . 27511 1 421 . 1 1 112 112 LEU CB C 13 42.238 0.000 . . . . . . . 372 LEU CB . 27511 1 422 . 1 1 112 112 LEU N N 15 118.129 0.000 . . . . . . . 372 LEU N . 27511 1 423 . 1 1 113 113 LEU H H 1 8.044 0.000 . . . . . . . 373 LEU HN . 27511 1 424 . 1 1 113 113 LEU CA C 13 58.006 0.000 . . . . . . . 373 LEU CA . 27511 1 425 . 1 1 113 113 LEU CB C 13 42.653 0.000 . . . . . . . 373 LEU CB . 27511 1 426 . 1 1 113 113 LEU N N 15 118.504 0.000 . . . . . . . 373 LEU N . 27511 1 427 . 1 1 114 114 ALA H H 1 7.849 0.000 . . . . . . . 374 ALA HN . 27511 1 428 . 1 1 114 114 ALA CA C 13 55.362 0.000 . . . . . . . 374 ALA CA . 27511 1 429 . 1 1 114 114 ALA CB C 13 19.256 0.000 . . . . . . . 374 ALA CB . 27511 1 430 . 1 1 114 114 ALA N N 15 119.997 0.000 . . . . . . . 374 ALA N . 27511 1 431 . 1 1 115 115 ILE H H 1 7.482 0.000 . . . . . . . 375 ILE HN . 27511 1 432 . 1 1 115 115 ILE CA C 13 63.845 0.000 . . . . . . . 375 ILE CA . 27511 1 433 . 1 1 115 115 ILE CB C 13 38.184 0.000 . . . . . . . 375 ILE CB . 27511 1 434 . 1 1 115 115 ILE N N 15 109.523 0.000 . . . . . . . 375 ILE N . 27511 1 435 . 1 1 116 116 GLN H H 1 7.601 0.000 . . . . . . . 376 GLN HN . 27511 1 436 . 1 1 116 116 GLN CA C 13 57.526 0.000 . . . . . . . 376 GLN CA . 27511 1 437 . 1 1 116 116 GLN CB C 13 28.860 0.000 . . . . . . . 376 GLN CB . 27511 1 438 . 1 1 116 116 GLN N N 15 119.527 0.000 . . . . . . . 376 GLN N . 27511 1 439 . 1 1 117 117 GLU H H 1 8.140 0.000 . . . . . . . 377 GLU HN . 27511 1 440 . 1 1 117 117 GLU CA C 13 58.374 0.000 . . . . . . . 377 GLU CA . 27511 1 441 . 1 1 117 117 GLU CB C 13 30.170 0.000 . . . . . . . 377 GLU CB . 27511 1 442 . 1 1 117 117 GLU N N 15 120.232 0.000 . . . . . . . 377 GLU N . 27511 1 443 . 1 1 118 118 ASN H H 1 8.123 0.000 . . . . . . . 378 ASN HN . 27511 1 444 . 1 1 118 118 ASN CA C 13 54.714 0.000 . . . . . . . 378 ASN CA . 27511 1 445 . 1 1 118 118 ASN CB C 13 39.918 0.000 . . . . . . . 378 ASN CB . 27511 1 446 . 1 1 118 118 ASN N N 15 118.201 0.000 . . . . . . . 378 ASN N . 27511 1 447 . 1 1 119 119 SER H H 1 8.163 0.000 . . . . . . . 379 SER HN . 27511 1 448 . 1 1 119 119 SER CA C 13 59.753 0.000 . . . . . . . 379 SER CA . 27511 1 449 . 1 1 119 119 SER CB C 13 64.346 0.000 . . . . . . . 379 SER CB . 27511 1 450 . 1 1 119 119 SER N N 15 115.763 0.000 . . . . . . . 379 SER N . 27511 1 451 . 1 1 120 120 GLU H H 1 8.318 0.000 . . . . . . . 380 GLU HN . 27511 1 452 . 1 1 120 120 GLU CA C 13 57.866 0.000 . . . . . . . 380 GLU CA . 27511 1 453 . 1 1 120 120 GLU CB C 13 30.576 0.000 . . . . . . . 380 GLU CB . 27511 1 454 . 1 1 120 120 GLU N N 15 122.263 0.000 . . . . . . . 380 GLU N . 27511 1 455 . 1 1 121 121 GLY H H 1 8.220 0.000 . . . . . . . 381 GLY HN . 27511 1 456 . 1 1 121 121 GLY CA C 13 46.001 0.000 . . . . . . . 381 GLY CA . 27511 1 457 . 1 1 121 121 GLY N N 15 109.218 0.000 . . . . . . . 381 GLY N . 27511 1 458 . 1 1 122 122 PHE H H 1 8.008 0.000 . . . . . . . 382 PHE HN . 27511 1 459 . 1 1 122 122 PHE CA C 13 58.528 0.000 . . . . . . . 382 PHE CA . 27511 1 460 . 1 1 122 122 PHE CB C 13 40.033 0.000 . . . . . . . 382 PHE CB . 27511 1 461 . 1 1 122 122 PHE N N 15 120.086 0.000 . . . . . . . 382 PHE N . 27511 1 462 . 1 1 123 123 GLY H H 1 8.343 0.000 . . . . . . . 383 GLY HN . 27511 1 463 . 1 1 123 123 GLY CA C 13 46.011 0.000 . . . . . . . 383 GLY CA . 27511 1 464 . 1 1 123 123 GLY N N 15 110.741 0.000 . . . . . . . 383 GLY N . 27511 1 465 . 1 1 124 124 LEU H H 1 7.949 0.000 . . . . . . . 384 LEU HN . 27511 1 466 . 1 1 124 124 LEU CA C 13 55.479 0.000 . . . . . . . 384 LEU CA . 27511 1 467 . 1 1 124 124 LEU CB C 13 42.924 0.000 . . . . . . . 384 LEU CB . 27511 1 468 . 1 1 124 124 LEU N N 15 121.711 0.000 . . . . . . . 384 LEU N . 27511 1 469 . 1 1 125 125 ALA H H 1 7.862 0.000 . . . . . . . 385 ALA HN . 27511 1 470 . 1 1 125 125 ALA CA C 13 54.297 0.000 . . . . . . . 385 ALA CA . 27511 1 471 . 1 1 125 125 ALA N N 15 130.040 0.000 . . . . . . . 385 ALA N . 27511 1 stop_ save_