data_52349 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 52349 _Entry.Title ; Isoform-specific C-terminal phosphorylation drives autoinhibition of Casein Kinase 1 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2024-03-12 _Entry.Accession_date 2024-03-12 _Entry.Last_release_date 2024-03-13 _Entry.Original_release_date 2024-03-13 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details 'chemical shift assignment for CK1d1 tail' _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 Rachel Harold . L. . . 52349 2 Hsiau-Wei Lee . . . . 52349 3 Carrie Partch . L. . . 52349 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 52349 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 397 52349 '15N chemical shifts' 120 52349 '1H chemical shifts' 97 52349 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2024-08-28 . original BMRB . 52349 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 52375 'Casein Kinase 1 delta 2 tail' 52349 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 52349 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 39131317 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Isoform-specific C-terminal phosphorylation drives autoinhibition of Casein Kinase 1 ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev bioRxiv _Citation.Journal_name_full . _Citation.Journal_volume . _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 . _Citation.Page_last . _Citation.Year 2024 _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 Rachel Harold . L. . . 52349 1 2 Nikhil Tulsian . K. . . 52349 1 3 Rajesh Narasimamurthy . . . . 52349 1 4 Noelle Yaitanes . . . . 52349 1 5 Maria 'Ayala Hernandez' . G. . . 52349 1 6 Hsiau-Wei Lee . . . . 52349 1 7 Priya Crosby . . . . 52349 1 8 David Virshup . M. . . 52349 1 9 Carrie Partch . L. . . 52349 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 52349 _Assembly.ID 1 _Assembly.Name 'CK1d1 tail' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'CK1d1 tail' 1 $entity_1 . . yes native no no . . . 52349 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 52349 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GAMDPEFWFGASRAADDAER ERRDREERLRHSRNPATRGL PSTASGRLRGTQEVAPPTPL TPTSHTANTSPRPVSGMERE RKVSMRLHRGAPVNISSSDL TGRQDTSRMSTSQIPGRVAS SGLQSVVHR ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 287 _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 129 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_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 1 287 GLY . 52349 1 2 288 ALA . 52349 1 3 289 MET . 52349 1 4 290 ASP . 52349 1 5 291 PRO . 52349 1 6 292 GLU . 52349 1 7 293 PHE . 52349 1 8 294 TRP . 52349 1 9 295 PHE . 52349 1 10 296 GLY . 52349 1 11 297 ALA . 52349 1 12 298 SER . 52349 1 13 299 ARG . 52349 1 14 300 ALA . 52349 1 15 301 ALA . 52349 1 16 302 ASP . 52349 1 17 303 ASP . 52349 1 18 304 ALA . 52349 1 19 305 GLU . 52349 1 20 306 ARG . 52349 1 21 307 GLU . 52349 1 22 308 ARG . 52349 1 23 309 ARG . 52349 1 24 310 ASP . 52349 1 25 311 ARG . 52349 1 26 312 GLU . 52349 1 27 313 GLU . 52349 1 28 314 ARG . 52349 1 29 315 LEU . 52349 1 30 316 ARG . 52349 1 31 317 HIS . 52349 1 32 318 SER . 52349 1 33 319 ARG . 52349 1 34 320 ASN . 52349 1 35 321 PRO . 52349 1 36 322 ALA . 52349 1 37 323 THR . 52349 1 38 324 ARG . 52349 1 39 325 GLY . 52349 1 40 326 LEU . 52349 1 41 327 PRO . 52349 1 42 328 SER . 52349 1 43 329 THR . 52349 1 44 330 ALA . 52349 1 45 331 SER . 52349 1 46 332 GLY . 52349 1 47 333 ARG . 52349 1 48 334 LEU . 52349 1 49 335 ARG . 52349 1 50 336 GLY . 52349 1 51 337 THR . 52349 1 52 338 GLN . 52349 1 53 339 GLU . 52349 1 54 340 VAL . 52349 1 55 341 ALA . 52349 1 56 342 PRO . 52349 1 57 343 PRO . 52349 1 58 344 THR . 52349 1 59 345 PRO . 52349 1 60 346 LEU . 52349 1 61 347 THR . 52349 1 62 348 PRO . 52349 1 63 349 THR . 52349 1 64 350 SER . 52349 1 65 351 HIS . 52349 1 66 352 THR . 52349 1 67 353 ALA . 52349 1 68 354 ASN . 52349 1 69 355 THR . 52349 1 70 356 SER . 52349 1 71 357 PRO . 52349 1 72 358 ARG . 52349 1 73 359 PRO . 52349 1 74 360 VAL . 52349 1 75 361 SER . 52349 1 76 362 GLY . 52349 1 77 363 MET . 52349 1 78 364 GLU . 52349 1 79 365 ARG . 52349 1 80 366 GLU . 52349 1 81 367 ARG . 52349 1 82 368 LYS . 52349 1 83 369 VAL . 52349 1 84 370 SER . 52349 1 85 371 MET . 52349 1 86 372 ARG . 52349 1 87 373 LEU . 52349 1 88 374 HIS . 52349 1 89 375 ARG . 52349 1 90 376 GLY . 52349 1 91 377 ALA . 52349 1 92 378 PRO . 52349 1 93 379 VAL . 52349 1 94 380 ASN . 52349 1 95 381 ILE . 52349 1 96 382 SER . 52349 1 97 383 SER . 52349 1 98 384 SER . 52349 1 99 385 ASP . 52349 1 100 386 LEU . 52349 1 101 387 THR . 52349 1 102 388 GLY . 52349 1 103 389 ARG . 52349 1 104 390 GLN . 52349 1 105 391 ASP . 52349 1 106 392 THR . 52349 1 107 393 SER . 52349 1 108 394 ARG . 52349 1 109 395 MET . 52349 1 110 396 SER . 52349 1 111 397 THR . 52349 1 112 398 SER . 52349 1 113 399 GLN . 52349 1 114 400 ILE . 52349 1 115 401 PRO . 52349 1 116 402 GLY . 52349 1 117 403 ARG . 52349 1 118 404 VAL . 52349 1 119 405 ALA . 52349 1 120 406 SER . 52349 1 121 407 SER . 52349 1 122 408 GLY . 52349 1 123 409 LEU . 52349 1 124 410 GLN . 52349 1 125 411 SER . 52349 1 126 412 VAL . 52349 1 127 413 VAL . 52349 1 128 414 HIS . 52349 1 129 415 ARG . 52349 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 52349 1 . ALA 2 2 52349 1 . MET 3 3 52349 1 . ASP 4 4 52349 1 . PRO 5 5 52349 1 . GLU 6 6 52349 1 . PHE 7 7 52349 1 . TRP 8 8 52349 1 . PHE 9 9 52349 1 . GLY 10 10 52349 1 . ALA 11 11 52349 1 . SER 12 12 52349 1 . ARG 13 13 52349 1 . ALA 14 14 52349 1 . ALA 15 15 52349 1 . ASP 16 16 52349 1 . ASP 17 17 52349 1 . ALA 18 18 52349 1 . GLU 19 19 52349 1 . ARG 20 20 52349 1 . GLU 21 21 52349 1 . ARG 22 22 52349 1 . ARG 23 23 52349 1 . ASP 24 24 52349 1 . ARG 25 25 52349 1 . GLU 26 26 52349 1 . GLU 27 27 52349 1 . ARG 28 28 52349 1 . LEU 29 29 52349 1 . ARG 30 30 52349 1 . HIS 31 31 52349 1 . SER 32 32 52349 1 . ARG 33 33 52349 1 . ASN 34 34 52349 1 . PRO 35 35 52349 1 . ALA 36 36 52349 1 . THR 37 37 52349 1 . ARG 38 38 52349 1 . GLY 39 39 52349 1 . LEU 40 40 52349 1 . PRO 41 41 52349 1 . SER 42 42 52349 1 . THR 43 43 52349 1 . ALA 44 44 52349 1 . SER 45 45 52349 1 . GLY 46 46 52349 1 . ARG 47 47 52349 1 . LEU 48 48 52349 1 . ARG 49 49 52349 1 . GLY 50 50 52349 1 . THR 51 51 52349 1 . GLN 52 52 52349 1 . GLU 53 53 52349 1 . VAL 54 54 52349 1 . ALA 55 55 52349 1 . PRO 56 56 52349 1 . PRO 57 57 52349 1 . THR 58 58 52349 1 . PRO 59 59 52349 1 . LEU 60 60 52349 1 . THR 61 61 52349 1 . PRO 62 62 52349 1 . THR 63 63 52349 1 . SER 64 64 52349 1 . HIS 65 65 52349 1 . THR 66 66 52349 1 . ALA 67 67 52349 1 . ASN 68 68 52349 1 . THR 69 69 52349 1 . SER 70 70 52349 1 . PRO 71 71 52349 1 . ARG 72 72 52349 1 . PRO 73 73 52349 1 . VAL 74 74 52349 1 . SER 75 75 52349 1 . GLY 76 76 52349 1 . MET 77 77 52349 1 . GLU 78 78 52349 1 . ARG 79 79 52349 1 . GLU 80 80 52349 1 . ARG 81 81 52349 1 . LYS 82 82 52349 1 . VAL 83 83 52349 1 . SER 84 84 52349 1 . MET 85 85 52349 1 . ARG 86 86 52349 1 . LEU 87 87 52349 1 . HIS 88 88 52349 1 . ARG 89 89 52349 1 . GLY 90 90 52349 1 . ALA 91 91 52349 1 . PRO 92 92 52349 1 . VAL 93 93 52349 1 . ASN 94 94 52349 1 . ILE 95 95 52349 1 . SER 96 96 52349 1 . SER 97 97 52349 1 . SER 98 98 52349 1 . ASP 99 99 52349 1 . LEU 100 100 52349 1 . THR 101 101 52349 1 . GLY 102 102 52349 1 . ARG 103 103 52349 1 . GLN 104 104 52349 1 . ASP 105 105 52349 1 . THR 106 106 52349 1 . SER 107 107 52349 1 . ARG 108 108 52349 1 . MET 109 109 52349 1 . SER 110 110 52349 1 . THR 111 111 52349 1 . SER 112 112 52349 1 . GLN 113 113 52349 1 . ILE 114 114 52349 1 . PRO 115 115 52349 1 . GLY 116 116 52349 1 . ARG 117 117 52349 1 . VAL 118 118 52349 1 . ALA 119 119 52349 1 . SER 120 120 52349 1 . SER 121 121 52349 1 . GLY 122 122 52349 1 . LEU 123 123 52349 1 . GLN 124 124 52349 1 . SER 125 125 52349 1 . VAL 126 126 52349 1 . VAL 127 127 52349 1 . HIS 128 128 52349 1 . ARG 129 129 52349 1 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 52349 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 52349 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 52349 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli 'rosetta de3' . . plasmid . . pet22b . . . 52349 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 52349 _Sample.ID 1 _Sample.Name 'CK1d1 tail' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'CK1d1 tail' '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 500 . . uM . . . . 52349 1 2 D2O 'natural abundance' . . . . . . 10 . . % . . . . 52349 1 3 EDTA 'natural abundance' . . . . . . 1 . . mM . . . . 52349 1 4 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 52349 1 5 beta-mercaptoethanol 'natural abundance' . . . . . . 5 . . mM . . . . 52349 1 6 mops 'natural abundance' . . . . . . 25 . . mM . . . . 52349 1 7 tween 'natural abundance' . . . . . . 0.05 . . % . . . . 52349 1 8 'Magnesium chloride' 'natural abundance' . . . . . . 11 . . mM . . . . 52349 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 52349 _Sample_condition_list.ID 1 _Sample_condition_list.Name Standard _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' 100 . mM 52349 1 pH 7.0 . pH 52349 1 pressure 1 . atm 52349 1 temperature 298.2 . K 52349 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 52349 _Software.ID 1 _Software.Type . _Software.Name CcpNMR _Software.Version 2.4.2 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 52349 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 52349 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 52349 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 52349 _Software.ID 3 _Software.Type . _Software.Name POKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 52349 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 52349 _Software.ID 4 _Software.Type . _Software.Name NMRDraw _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 52349 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 52349 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 800 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 52349 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52349 1 2 '2D 13C-15N CON' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52349 1 3 '3D CBCACONH' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52349 1 4 '3D C(CO)NH' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52349 1 5 '3D HACANCACON' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52349 1 6 '3D HACANCANCO' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52349 1 7 '3D HNCACB' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52349 1 8 '3D HNCO' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52349 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 52349 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'CK1d1 tail' _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 . . . . . 52349 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 52349 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 52349 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 52349 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'CK1d1 tail shift' _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 52349 1 2 '2D 13C-15N CON' . . . 52349 1 3 '3D CBCACONH' . . . 52349 1 4 '3D C(CO)NH' . . . 52349 1 5 '3D HACANCACON' . . . 52349 1 6 '3D HACANCANCO' . . . 52349 1 7 '3D HNCACB' . . . 52349 1 8 '3D HNCO' . . . 52349 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 52349 1 3 $software_3 . . 52349 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 2 2 ALA CA C 13 53.184 0.043 . 1 . . . . . 288 ALA CA . 52349 1 2 . 1 . 1 2 2 ALA CB C 13 19.158 0.104 . 1 . . . . . 288 ALA CB . 52349 1 3 . 1 . 1 3 3 MET H H 1 8.449 0.007 . 1 . . . . . 289 MET H . 52349 1 4 . 1 . 1 3 3 MET C C 13 172.968 0.020 . 1 . . . . . 289 MET C . 52349 1 5 . 1 . 1 3 3 MET CA C 13 55.099 0.028 . 1 . . . . . 289 MET CA . 52349 1 6 . 1 . 1 3 3 MET CB C 13 32.413 0.080 . 1 . . . . . 289 MET CB . 52349 1 7 . 1 . 1 3 3 MET CG C 13 31.587 0.000 . 1 . . . . . 289 MET CG . 52349 1 8 . 1 . 1 3 3 MET N N 15 118.030 0.070 . 1 . . . . . 289 MET N . 52349 1 9 . 1 . 1 4 4 ASP H H 1 8.124 0.003 . 1 . . . . . 290 ASP H . 52349 1 10 . 1 . 1 4 4 ASP C C 13 171.872 0.006 . 1 . . . . . 290 ASP C . 52349 1 11 . 1 . 1 4 4 ASP CA C 13 52.608 0.003 . 1 . . . . . 290 ASP CA . 52349 1 12 . 1 . 1 4 4 ASP CB C 13 40.857 0.067 . 1 . . . . . 290 ASP CB . 52349 1 13 . 1 . 1 4 4 ASP N N 15 123.122 0.071 . 1 . . . . . 290 ASP N . 52349 1 14 . 1 . 1 5 5 PRO C C 13 174.534 0.012 . 1 . . . . . 291 PRO C . 52349 1 15 . 1 . 1 5 5 PRO CA C 13 63.883 0.077 . 1 . . . . . 291 PRO CA . 52349 1 16 . 1 . 1 5 5 PRO CB C 13 31.952 0.052 . 1 . . . . . 291 PRO CB . 52349 1 17 . 1 . 1 5 5 PRO CG C 13 27.530 0.000 . 1 . . . . . 291 PRO CG . 52349 1 18 . 1 . 1 5 5 PRO N N 15 136.471 0.021 . 1 . . . . . 291 PRO N . 52349 1 19 . 1 . 1 6 6 GLU H H 1 8.499 0.009 . 1 . . . . . 292 GLU H . 52349 1 20 . 1 . 1 6 6 GLU C C 13 174.038 0.015 . 1 . . . . . 292 GLU C . 52349 1 21 . 1 . 1 6 6 GLU CA C 13 57.226 0.157 . 1 . . . . . 292 GLU CA . 52349 1 22 . 1 . 1 6 6 GLU CB C 13 29.621 0.040 . 1 . . . . . 292 GLU CB . 52349 1 23 . 1 . 1 6 6 GLU CG C 13 36.610 0.000 . 1 . . . . . 292 GLU CG . 52349 1 24 . 1 . 1 6 6 GLU N N 15 119.175 0.074 . 1 . . . . . 292 GLU N . 52349 1 25 . 1 . 1 7 7 PHE H H 1 7.942 0.003 . 1 . . . . . 293 PHE H . 52349 1 26 . 1 . 1 7 7 PHE C C 13 172.899 0.105 . 1 . . . . . 293 PHE C . 52349 1 27 . 1 . 1 7 7 PHE CA C 13 58.154 0.102 . 1 . . . . . 293 PHE CA . 52349 1 28 . 1 . 1 7 7 PHE CB C 13 39.567 0.022 . 1 . . . . . 293 PHE CB . 52349 1 29 . 1 . 1 7 7 PHE N N 15 119.597 0.063 . 1 . . . . . 293 PHE N . 52349 1 30 . 1 . 1 8 8 TRP H H 1 7.800 0.004 . 1 . . . . . 294 TRP H . 52349 1 31 . 1 . 1 8 8 TRP C C 13 173.257 0.005 . 1 . . . . . 294 TRP C . 52349 1 32 . 1 . 1 8 8 TRP CA C 13 57.316 0.029 . 1 . . . . . 294 TRP CA . 52349 1 33 . 1 . 1 8 8 TRP CB C 13 29.582 0.025 . 1 . . . . . 294 TRP CB . 52349 1 34 . 1 . 1 8 8 TRP N N 15 121.278 0.114 . 1 . . . . . 294 TRP N . 52349 1 35 . 1 . 1 9 9 PHE H H 1 8.000 0.017 . 1 . . . . . 295 PHE H . 52349 1 36 . 1 . 1 9 9 PHE C C 13 173.477 0.007 . 1 . . . . . 295 PHE C . 52349 1 37 . 1 . 1 9 9 PHE CA C 13 58.076 0.060 . 1 . . . . . 295 PHE CA . 52349 1 38 . 1 . 1 9 9 PHE CB C 13 39.260 0.087 . 1 . . . . . 295 PHE CB . 52349 1 39 . 1 . 1 9 9 PHE N N 15 121.101 0.125 . 1 . . . . . 295 PHE N . 52349 1 40 . 1 . 1 10 10 GLY H H 1 7.726 0.012 . 1 . . . . . 296 GLY H . 52349 1 41 . 1 . 1 10 10 GLY C C 13 171.209 0.016 . 1 . . . . . 296 GLY C . 52349 1 42 . 1 . 1 10 10 GLY CA C 13 45.274 0.139 . 1 . . . . . 296 GLY CA . 52349 1 43 . 1 . 1 10 10 GLY N N 15 109.298 0.077 . 1 . . . . . 296 GLY N . 52349 1 44 . 1 . 1 11 11 ALA H H 1 8.037 0.004 . 1 . . . . . 297 ALA H . 52349 1 45 . 1 . 1 11 11 ALA CA C 13 52.757 0.000 . 1 . . . . . 297 ALA CA . 52349 1 46 . 1 . 1 11 11 ALA CB C 13 19.172 0.000 . 1 . . . . . 297 ALA CB . 52349 1 47 . 1 . 1 11 11 ALA N N 15 123.499 0.082 . 1 . . . . . 297 ALA N . 52349 1 48 . 1 . 1 12 12 SER H H 1 8.239 0.000 . 1 . . . . . 298 SER H . 52349 1 49 . 1 . 1 12 12 SER C C 13 171.999 0.000 . 1 . . . . . 298 SER C . 52349 1 50 . 1 . 1 12 12 SER CA C 13 58.681 0.000 . 1 . . . . . 298 SER CA . 52349 1 51 . 1 . 1 12 12 SER CB C 13 63.820 0.011 . 1 . . . . . 298 SER CB . 52349 1 52 . 1 . 1 12 12 SER N N 15 115.368 0.000 . 1 . . . . . 298 SER N . 52349 1 53 . 1 . 1 13 13 ARG H H 1 8.242 0.003 . 1 . . . . . 299 ARG H . 52349 1 54 . 1 . 1 13 13 ARG C C 13 173.624 0.005 . 1 . . . . . 299 ARG C . 52349 1 55 . 1 . 1 13 13 ARG CA C 13 56.590 0.011 . 1 . . . . . 299 ARG CA . 52349 1 56 . 1 . 1 13 13 ARG CB C 13 30.399 0.009 . 1 . . . . . 299 ARG CB . 52349 1 57 . 1 . 1 13 13 ARG CG C 13 27.013 0.000 . 1 . . . . . 299 ARG CG . 52349 1 58 . 1 . 1 13 13 ARG N N 15 123.118 0.046 . 1 . . . . . 299 ARG N . 52349 1 59 . 1 . 1 14 14 ALA H H 1 8.268 0.004 . 1 . . . . . 300 ALA H . 52349 1 60 . 1 . 1 14 14 ALA C C 13 175.763 0.009 . 1 . . . . . 300 ALA C . 52349 1 61 . 1 . 1 14 14 ALA CA C 13 53.265 0.002 . 1 . . . . . 300 ALA CA . 52349 1 62 . 1 . 1 14 14 ALA CB C 13 18.912 0.053 . 1 . . . . . 300 ALA CB . 52349 1 63 . 1 . 1 14 14 ALA N N 15 124.370 0.048 . 1 . . . . . 300 ALA N . 52349 1 64 . 1 . 1 15 15 ALA H H 1 8.270 0.003 . 1 . . . . . 301 ALA H . 52349 1 65 . 1 . 1 15 15 ALA C C 13 175.802 0.010 . 1 . . . . . 301 ALA C . 52349 1 66 . 1 . 1 15 15 ALA CA C 13 53.564 0.056 . 1 . . . . . 301 ALA CA . 52349 1 67 . 1 . 1 15 15 ALA CB C 13 18.792 0.054 . 1 . . . . . 301 ALA CB . 52349 1 68 . 1 . 1 15 15 ALA N N 15 122.908 0.041 . 1 . . . . . 301 ALA N . 52349 1 69 . 1 . 1 16 16 ASP H H 1 8.189 0.005 . 1 . . . . . 302 ASP H . 52349 1 70 . 1 . 1 16 16 ASP C C 13 174.543 0.015 . 1 . . . . . 302 ASP C . 52349 1 71 . 1 . 1 16 16 ASP CA C 13 55.255 0.048 . 1 . . . . . 302 ASP CA . 52349 1 72 . 1 . 1 16 16 ASP CB C 13 41.023 0.066 . 1 . . . . . 302 ASP CB . 52349 1 73 . 1 . 1 16 16 ASP N N 15 119.447 0.044 . 1 . . . . . 302 ASP N . 52349 1 74 . 1 . 1 17 17 ASP H H 1 8.308 0.001 . 1 . . . . . 303 ASP H . 52349 1 75 . 1 . 1 17 17 ASP C C 13 174.839 0.008 . 1 . . . . . 303 ASP C . 52349 1 76 . 1 . 1 17 17 ASP CA C 13 56.434 0.063 . 1 . . . . . 303 ASP CA . 52349 1 77 . 1 . 1 17 17 ASP CB C 13 40.825 0.081 . 1 . . . . . 303 ASP CB . 52349 1 78 . 1 . 1 17 17 ASP N N 15 121.064 0.052 . 1 . . . . . 303 ASP N . 52349 1 79 . 1 . 1 18 18 ALA H H 1 8.183 0.018 . 1 . . . . . 304 ALA H . 52349 1 80 . 1 . 1 18 18 ALA C C 13 177.428 0.016 . 1 . . . . . 304 ALA C . 52349 1 81 . 1 . 1 18 18 ALA CA C 13 54.823 0.038 . 1 . . . . . 304 ALA CA . 52349 1 82 . 1 . 1 18 18 ALA CB C 13 18.271 0.024 . 1 . . . . . 304 ALA CB . 52349 1 83 . 1 . 1 18 18 ALA N N 15 123.285 0.043 . 1 . . . . . 304 ALA N . 52349 1 84 . 1 . 1 19 19 GLU H H 1 8.141 0.005 . 1 . . . . . 305 GLU H . 52349 1 85 . 1 . 1 19 19 GLU C C 13 175.394 0.008 . 1 . . . . . 305 GLU C . 52349 1 86 . 1 . 1 19 19 GLU CA C 13 58.252 0.049 . 1 . . . . . 305 GLU CA . 52349 1 87 . 1 . 1 19 19 GLU CB C 13 29.063 0.048 . 1 . . . . . 305 GLU CB . 52349 1 88 . 1 . 1 19 19 GLU CG C 13 36.027 0.000 . 1 . . . . . 305 GLU CG . 52349 1 89 . 1 . 1 19 19 GLU N N 15 119.702 0.057 . 1 . . . . . 305 GLU N . 52349 1 90 . 1 . 1 20 20 ARG H H 1 8.047 0.011 . 1 . . . . . 306 ARG H . 52349 1 91 . 1 . 1 20 20 ARG C C 13 175.541 0.014 . 1 . . . . . 306 ARG C . 52349 1 92 . 1 . 1 20 20 ARG CA C 13 59.388 0.018 . 1 . . . . . 306 ARG CA . 52349 1 93 . 1 . 1 20 20 ARG CB C 13 29.797 0.035 . 1 . . . . . 306 ARG CB . 52349 1 94 . 1 . 1 20 20 ARG CG C 13 27.575 0.000 . 1 . . . . . 306 ARG CG . 52349 1 95 . 1 . 1 20 20 ARG N N 15 120.872 0.057 . 1 . . . . . 306 ARG N . 52349 1 96 . 1 . 1 21 21 GLU H H 1 8.114 0.006 . 1 . . . . . 307 GLU H . 52349 1 97 . 1 . 1 21 21 GLU C C 13 176.169 0.018 . 1 . . . . . 307 GLU C . 52349 1 98 . 1 . 1 21 21 GLU CA C 13 59.188 0.036 . 1 . . . . . 307 GLU CA . 52349 1 99 . 1 . 1 21 21 GLU CB C 13 29.435 0.017 . 1 . . . . . 307 GLU CB . 52349 1 100 . 1 . 1 21 21 GLU CG C 13 36.724 0.000 . 1 . . . . . 307 GLU CG . 52349 1 101 . 1 . 1 21 21 GLU N N 15 118.954 0.031 . 1 . . . . . 307 GLU N . 52349 1 102 . 1 . 1 22 22 ARG H H 1 8.206 0.005 . 1 . . . . . 308 ARG H . 52349 1 103 . 1 . 1 22 22 ARG C C 13 175.664 0.027 . 1 . . . . . 308 ARG C . 52349 1 104 . 1 . 1 22 22 ARG CA C 13 58.928 0.000 . 1 . . . . . 308 ARG CA . 52349 1 105 . 1 . 1 22 22 ARG CB C 13 30.057 0.000 . 1 . . . . . 308 ARG CB . 52349 1 106 . 1 . 1 22 22 ARG N N 15 120.180 0.053 . 1 . . . . . 308 ARG N . 52349 1 107 . 1 . 1 23 23 ARG H H 1 8.204 0.005 . 1 . . . . . 309 ARG H . 52349 1 108 . 1 . 1 23 23 ARG C C 13 175.954 0.023 . 1 . . . . . 309 ARG C . 52349 1 109 . 1 . 1 23 23 ARG CA C 13 59.116 0.048 . 1 . . . . . 309 ARG CA . 52349 1 110 . 1 . 1 23 23 ARG CB C 13 29.930 0.000 . 1 . . . . . 309 ARG CB . 52349 1 111 . 1 . 1 23 23 ARG N N 15 119.199 0.049 . 1 . . . . . 309 ARG N . 52349 1 112 . 1 . 1 24 24 ASP H H 1 8.374 0.003 . 1 . . . . . 310 ASP H . 52349 1 113 . 1 . 1 24 24 ASP C C 13 175.551 0.019 . 1 . . . . . 310 ASP C . 52349 1 114 . 1 . 1 24 24 ASP CA C 13 56.897 0.037 . 1 . . . . . 310 ASP CA . 52349 1 115 . 1 . 1 24 24 ASP CB C 13 40.788 0.057 . 1 . . . . . 310 ASP CB . 52349 1 116 . 1 . 1 24 24 ASP N N 15 120.361 0.037 . 1 . . . . . 310 ASP N . 52349 1 117 . 1 . 1 25 25 ARG H H 1 8.105 0.009 . 1 . . . . . 311 ARG H . 52349 1 118 . 1 . 1 25 25 ARG C C 13 175.744 0.012 . 1 . . . . . 311 ARG C . 52349 1 119 . 1 . 1 25 25 ARG CA C 13 59.304 0.067 . 1 . . . . . 311 ARG CA . 52349 1 120 . 1 . 1 25 25 ARG CB C 13 30.011 0.085 . 1 . . . . . 311 ARG CB . 52349 1 121 . 1 . 1 25 25 ARG CG C 13 27.376 0.000 . 1 . . . . . 311 ARG CG . 52349 1 122 . 1 . 1 25 25 ARG N N 15 120.284 0.079 . 1 . . . . . 311 ARG N . 52349 1 123 . 1 . 1 26 26 GLU H H 1 8.283 0.003 . 1 . . . . . 312 GLU H . 52349 1 124 . 1 . 1 26 26 GLU CA C 13 58.794 0.095 . 1 . . . . . 312 GLU CA . 52349 1 125 . 1 . 1 26 26 GLU CB C 13 29.393 0.000 . 1 . . . . . 312 GLU CB . 52349 1 126 . 1 . 1 26 26 GLU CG C 13 36.360 0.000 . 1 . . . . . 312 GLU CG . 52349 1 127 . 1 . 1 26 26 GLU N N 15 119.975 0.038 . 1 . . . . . 312 GLU N . 52349 1 128 . 1 . 1 27 27 GLU H H 1 8.029 0.005 . 1 . . . . . 313 GLU H . 52349 1 129 . 1 . 1 27 27 GLU C C 13 175.852 0.014 . 1 . . . . . 313 GLU C . 52349 1 130 . 1 . 1 27 27 GLU CA C 13 59.205 0.000 . 1 . . . . . 313 GLU CA . 52349 1 131 . 1 . 1 27 27 GLU CB C 13 29.987 0.000 . 1 . . . . . 313 GLU CB . 52349 1 132 . 1 . 1 27 27 GLU CG C 13 36.423 0.000 . 1 . . . . . 313 GLU CG . 52349 1 133 . 1 . 1 27 27 GLU N N 15 119.207 0.083 . 1 . . . . . 313 GLU N . 52349 1 134 . 1 . 1 28 28 ARG H H 1 7.977 0.007 . 1 . . . . . 314 ARG H . 52349 1 135 . 1 . 1 28 28 ARG CA C 13 59.308 0.000 . 1 . . . . . 314 ARG CA . 52349 1 136 . 1 . 1 28 28 ARG CB C 13 29.840 0.000 . 1 . . . . . 314 ARG CB . 52349 1 137 . 1 . 1 28 28 ARG N N 15 120.439 0.040 . 1 . . . . . 314 ARG N . 52349 1 138 . 1 . 1 29 29 LEU C C 13 172.817 0.110 . 1 . . . . . 315 LEU C . 52349 1 139 . 1 . 1 29 29 LEU CA C 13 54.183 0.000 . 1 . . . . . 315 LEU CA . 52349 1 140 . 1 . 1 29 29 LEU CB C 13 41.061 0.000 . 1 . . . . . 315 LEU CB . 52349 1 141 . 1 . 1 29 29 LEU N N 15 121.859 0.001 . 1 . . . . . 315 LEU N . 52349 1 142 . 1 . 1 30 30 ARG C C 13 171.500 0.014 . 1 . . . . . 316 ARG C . 52349 1 143 . 1 . 1 30 30 ARG N N 15 115.269 0.061 . 1 . . . . . 316 ARG N . 52349 1 144 . 1 . 1 31 31 HIS C C 13 174.717 0.001 . 1 . . . . . 317 HIS C . 52349 1 145 . 1 . 1 31 31 HIS N N 15 126.318 0.084 . 1 . . . . . 317 HIS N . 52349 1 146 . 1 . 1 32 32 SER C C 13 172.735 0.001 . 1 . . . . . 318 SER C . 52349 1 147 . 1 . 1 32 32 SER N N 15 117.970 0.024 . 1 . . . . . 318 SER N . 52349 1 148 . 1 . 1 33 33 ARG C C 13 171.693 0.001 . 1 . . . . . 319 ARG C . 52349 1 149 . 1 . 1 33 33 ARG N N 15 113.704 0.018 . 1 . . . . . 319 ARG N . 52349 1 150 . 1 . 1 34 34 ASN C C 13 169.628 0.000 . 1 . . . . . 320 ASN C . 52349 1 151 . 1 . 1 34 34 ASN N N 15 119.443 0.012 . 1 . . . . . 320 ASN N . 52349 1 152 . 1 . 1 35 35 PRO C C 13 174.224 0.018 . 1 . . . . . 321 PRO C . 52349 1 153 . 1 . 1 35 35 PRO CA C 13 63.795 0.056 . 1 . . . . . 321 PRO CA . 52349 1 154 . 1 . 1 35 35 PRO CB C 13 31.982 0.046 . 1 . . . . . 321 PRO CB . 52349 1 155 . 1 . 1 35 35 PRO CG C 13 27.351 0.000 . 1 . . . . . 321 PRO CG . 52349 1 156 . 1 . 1 35 35 PRO N N 15 137.505 0.101 . 1 . . . . . 321 PRO N . 52349 1 157 . 1 . 1 36 36 ALA H H 1 8.317 0.005 . 1 . . . . . 322 ALA H . 52349 1 158 . 1 . 1 36 36 ALA C C 13 175.583 0.015 . 1 . . . . . 322 ALA C . 52349 1 159 . 1 . 1 36 36 ALA CA C 13 52.896 0.045 . 1 . . . . . 322 ALA CA . 52349 1 160 . 1 . 1 36 36 ALA CB C 13 18.947 0.054 . 1 . . . . . 322 ALA CB . 52349 1 161 . 1 . 1 36 36 ALA N N 15 122.625 0.088 . 1 . . . . . 322 ALA N . 52349 1 162 . 1 . 1 37 37 THR H H 1 7.947 0.003 . 1 . . . . . 323 THR H . 52349 1 163 . 1 . 1 37 37 THR C C 13 171.946 0.013 . 1 . . . . . 323 THR C . 52349 1 164 . 1 . 1 37 37 THR CA C 13 62.073 0.054 . 1 . . . . . 323 THR CA . 52349 1 165 . 1 . 1 37 37 THR CB C 13 69.802 0.039 . 1 . . . . . 323 THR CB . 52349 1 166 . 1 . 1 37 37 THR CG2 C 13 21.765 0.000 . 1 . . . . . 323 THR CG2 . 52349 1 167 . 1 . 1 37 37 THR N N 15 112.229 0.092 . 1 . . . . . 323 THR N . 52349 1 168 . 1 . 1 38 38 ARG H H 1 8.183 0.010 . 1 . . . . . 324 ARG H . 52349 1 169 . 1 . 1 38 38 ARG C C 13 173.803 0.024 . 1 . . . . . 324 ARG C . 52349 1 170 . 1 . 1 38 38 ARG CA C 13 56.462 0.029 . 1 . . . . . 324 ARG CA . 52349 1 171 . 1 . 1 38 38 ARG CB C 13 30.593 0.088 . 1 . . . . . 324 ARG CB . 52349 1 172 . 1 . 1 38 38 ARG CG C 13 27.248 0.000 . 1 . . . . . 324 ARG CG . 52349 1 173 . 1 . 1 38 38 ARG CD C 13 43.621 0.000 . 1 . . . . . 324 ARG CD . 52349 1 174 . 1 . 1 38 38 ARG N N 15 123.062 0.070 . 1 . . . . . 324 ARG N . 52349 1 175 . 1 . 1 39 39 GLY H H 1 8.363 0.009 . 1 . . . . . 325 GLY H . 52349 1 176 . 1 . 1 39 39 GLY C C 13 170.955 0.011 . 1 . . . . . 325 GLY C . 52349 1 177 . 1 . 1 39 39 GLY CA C 13 45.112 0.051 . 1 . . . . . 325 GLY CA . 52349 1 178 . 1 . 1 39 39 GLY N N 15 109.762 0.105 . 1 . . . . . 325 GLY N . 52349 1 179 . 1 . 1 40 40 LEU H H 1 8.078 0.011 . 1 . . . . . 326 LEU H . 52349 1 180 . 1 . 1 40 40 LEU C C 13 172.754 0.010 . 1 . . . . . 326 LEU C . 52349 1 181 . 1 . 1 40 40 LEU CA C 13 52.813 0.234 . 1 . . . . . 326 LEU CA . 52349 1 182 . 1 . 1 40 40 LEU CB C 13 41.720 0.000 . 1 . . . . . 326 LEU CB . 52349 1 183 . 1 . 1 40 40 LEU N N 15 122.707 0.060 . 1 . . . . . 326 LEU N . 52349 1 184 . 1 . 1 41 41 PRO C C 13 174.376 0.011 . 1 . . . . . 327 PRO C . 52349 1 185 . 1 . 1 41 41 PRO CA C 13 63.434 0.000 . 1 . . . . . 327 PRO CA . 52349 1 186 . 1 . 1 41 41 PRO CB C 13 31.929 0.000 . 1 . . . . . 327 PRO CB . 52349 1 187 . 1 . 1 41 41 PRO N N 15 136.166 0.032 . 1 . . . . . 327 PRO N . 52349 1 188 . 1 . 1 42 42 SER H H 1 8.461 0.003 . 1 . . . . . 328 SER H . 52349 1 189 . 1 . 1 42 42 SER C C 13 172.469 0.007 . 1 . . . . . 328 SER C . 52349 1 190 . 1 . 1 42 42 SER CA C 13 58.498 0.031 . 1 . . . . . 328 SER CA . 52349 1 191 . 1 . 1 42 42 SER CB C 13 63.884 0.014 . 1 . . . . . 328 SER CB . 52349 1 192 . 1 . 1 42 42 SER N N 15 115.956 0.038 . 1 . . . . . 328 SER N . 52349 1 193 . 1 . 1 43 43 THR H H 1 8.124 0.003 . 1 . . . . . 329 THR H . 52349 1 194 . 1 . 1 43 43 THR C C 13 171.924 0.009 . 1 . . . . . 329 THR C . 52349 1 195 . 1 . 1 43 43 THR CA C 13 62.078 0.037 . 1 . . . . . 329 THR CA . 52349 1 196 . 1 . 1 43 43 THR CB C 13 69.896 0.044 . 1 . . . . . 329 THR CB . 52349 1 197 . 1 . 1 43 43 THR CG2 C 13 21.769 0.000 . 1 . . . . . 329 THR CG2 . 52349 1 198 . 1 . 1 43 43 THR N N 15 115.150 0.047 . 1 . . . . . 329 THR N . 52349 1 199 . 1 . 1 44 44 ALA H H 1 8.297 0.003 . 1 . . . . . 330 ALA H . 52349 1 200 . 1 . 1 44 44 ALA C C 13 175.336 0.047 . 1 . . . . . 330 ALA C . 52349 1 201 . 1 . 1 44 44 ALA CA C 13 52.914 0.097 . 1 . . . . . 330 ALA CA . 52349 1 202 . 1 . 1 44 44 ALA CB C 13 19.141 0.073 . 1 . . . . . 330 ALA CB . 52349 1 203 . 1 . 1 44 44 ALA N N 15 126.066 0.090 . 1 . . . . . 330 ALA N . 52349 1 204 . 1 . 1 45 45 SER H H 1 8.246 0.004 . 1 . . . . . 331 SER H . 52349 1 205 . 1 . 1 45 45 SER C C 13 172.592 0.010 . 1 . . . . . 331 SER C . 52349 1 206 . 1 . 1 45 45 SER CA C 13 58.860 0.034 . 1 . . . . . 331 SER CA . 52349 1 207 . 1 . 1 45 45 SER CB C 13 63.859 0.031 . 1 . . . . . 331 SER CB . 52349 1 208 . 1 . 1 45 45 SER N N 15 114.688 0.117 . 1 . . . . . 331 SER N . 52349 1 209 . 1 . 1 46 46 GLY H H 1 8.355 0.020 . 1 . . . . . 332 GLY H . 52349 1 210 . 1 . 1 46 46 GLY C C 13 171.518 0.017 . 1 . . . . . 332 GLY C . 52349 1 211 . 1 . 1 46 46 GLY CA C 13 45.435 0.044 . 1 . . . . . 332 GLY CA . 52349 1 212 . 1 . 1 46 46 GLY N N 15 110.771 0.135 . 1 . . . . . 332 GLY N . 52349 1 213 . 1 . 1 47 47 ARG H H 1 8.087 0.005 . 1 . . . . . 333 ARG H . 52349 1 214 . 1 . 1 47 47 ARG C C 13 173.719 0.008 . 1 . . . . . 333 ARG C . 52349 1 215 . 1 . 1 47 47 ARG CA C 13 56.442 0.088 . 1 . . . . . 333 ARG CA . 52349 1 216 . 1 . 1 47 47 ARG CB C 13 30.695 0.099 . 1 . . . . . 333 ARG CB . 52349 1 217 . 1 . 1 47 47 ARG N N 15 120.390 0.055 . 1 . . . . . 333 ARG N . 52349 1 218 . 1 . 1 48 48 LEU H H 1 8.242 0.009 . 1 . . . . . 334 LEU H . 52349 1 219 . 1 . 1 48 48 LEU C C 13 174.680 0.009 . 1 . . . . . 334 LEU C . 52349 1 220 . 1 . 1 48 48 LEU CA C 13 55.383 0.176 . 1 . . . . . 334 LEU CA . 52349 1 221 . 1 . 1 48 48 LEU CB C 13 42.220 0.094 . 1 . . . . . 334 LEU CB . 52349 1 222 . 1 . 1 48 48 LEU CG C 13 27.085 0.000 . 1 . . . . . 334 LEU CG . 52349 1 223 . 1 . 1 48 48 LEU CD1 C 13 23.596 0.000 . 2 . . . . . 334 LEU CD1 . 52349 1 224 . 1 . 1 48 48 LEU CD2 C 13 25.196 0.000 . 2 . . . . . 334 LEU CD2 . 52349 1 225 . 1 . 1 48 48 LEU N N 15 122.863 0.102 . 1 . . . . . 334 LEU N . 52349 1 226 . 1 . 1 49 49 ARG H H 1 8.317 0.006 . 1 . . . . . 335 ARG H . 52349 1 227 . 1 . 1 49 49 ARG C C 13 174.071 0.011 . 1 . . . . . 335 ARG C . 52349 1 228 . 1 . 1 49 49 ARG CA C 13 56.462 0.031 . 1 . . . . . 335 ARG CA . 52349 1 229 . 1 . 1 49 49 ARG CB C 13 30.745 0.031 . 1 . . . . . 335 ARG CB . 52349 1 230 . 1 . 1 49 49 ARG CG C 13 27.304 0.000 . 1 . . . . . 335 ARG CG . 52349 1 231 . 1 . 1 49 49 ARG N N 15 121.825 0.073 . 1 . . . . . 335 ARG N . 52349 1 232 . 1 . 1 50 50 GLY H H 1 8.445 0.002 . 1 . . . . . 336 GLY H . 52349 1 233 . 1 . 1 50 50 GLY C C 13 171.695 0.014 . 1 . . . . . 336 GLY C . 52349 1 234 . 1 . 1 50 50 GLY CA C 13 45.352 0.013 . 1 . . . . . 336 GLY CA . 52349 1 235 . 1 . 1 50 50 GLY N N 15 110.057 0.038 . 1 . . . . . 336 GLY N . 52349 1 236 . 1 . 1 51 51 THR H H 1 8.074 0.008 . 1 . . . . . 337 THR H . 52349 1 237 . 1 . 1 51 51 THR C C 13 171.920 0.008 . 1 . . . . . 337 THR C . 52349 1 238 . 1 . 1 51 51 THR CA C 13 62.080 0.088 . 1 . . . . . 337 THR CA . 52349 1 239 . 1 . 1 51 51 THR CB C 13 69.967 0.117 . 1 . . . . . 337 THR CB . 52349 1 240 . 1 . 1 51 51 THR CG2 C 13 21.715 0.000 . 1 . . . . . 337 THR CG2 . 52349 1 241 . 1 . 1 51 51 THR N N 15 113.480 0.062 . 1 . . . . . 337 THR N . 52349 1 242 . 1 . 1 52 52 GLN H H 1 8.446 0.004 . 1 . . . . . 338 GLN H . 52349 1 243 . 1 . 1 52 52 GLN C C 13 172.987 0.009 . 1 . . . . . 338 GLN C . 52349 1 244 . 1 . 1 52 52 GLN CA C 13 55.799 0.034 . 1 . . . . . 338 GLN CA . 52349 1 245 . 1 . 1 52 52 GLN CB C 13 29.445 0.032 . 1 . . . . . 338 GLN CB . 52349 1 246 . 1 . 1 52 52 GLN CG C 13 34.032 0.000 . 1 . . . . . 338 GLN CG . 52349 1 247 . 1 . 1 52 52 GLN N N 15 122.194 0.104 . 1 . . . . . 338 GLN N . 52349 1 248 . 1 . 1 53 53 GLU H H 1 8.396 0.009 . 1 . . . . . 339 GLU H . 52349 1 249 . 1 . 1 53 53 GLU C C 13 172.066 0.000 . 1 . . . . . 339 GLU C . 52349 1 250 . 1 . 1 53 53 GLU CA C 13 56.552 0.037 . 1 . . . . . 339 GLU CA . 52349 1 251 . 1 . 1 53 53 GLU CB C 13 30.328 0.027 . 1 . . . . . 339 GLU CB . 52349 1 252 . 1 . 1 53 53 GLU CG C 13 36.414 0.000 . 1 . . . . . 339 GLU CG . 52349 1 253 . 1 . 1 53 53 GLU N N 15 122.648 0.049 . 1 . . . . . 339 GLU N . 52349 1 254 . 1 . 1 54 54 VAL H H 1 8.197 0.017 . 1 . . . . . 340 VAL H . 52349 1 255 . 1 . 1 54 54 VAL C C 13 172.710 0.011 . 1 . . . . . 340 VAL C . 52349 1 256 . 1 . 1 54 54 VAL CA C 13 62.125 0.094 . 1 . . . . . 340 VAL CA . 52349 1 257 . 1 . 1 54 54 VAL CB C 13 32.787 0.028 . 1 . . . . . 340 VAL CB . 52349 1 258 . 1 . 1 54 54 VAL CG1 C 13 21.012 0.000 . 2 . . . . . 340 VAL CG1 . 52349 1 259 . 1 . 1 54 54 VAL CG2 C 13 20.442 0.000 . 2 . . . . . 340 VAL CG2 . 52349 1 260 . 1 . 1 54 54 VAL N N 15 121.622 0.098 . 1 . . . . . 340 VAL N . 52349 1 261 . 1 . 1 55 55 ALA H H 1 8.383 0.002 . 1 . . . . . 341 ALA H . 52349 1 262 . 1 . 1 55 55 ALA C C 13 172.104 0.009 . 1 . . . . . 341 ALA C . 52349 1 263 . 1 . 1 55 55 ALA CA C 13 50.301 0.000 . 1 . . . . . 341 ALA CA . 52349 1 264 . 1 . 1 55 55 ALA CB C 13 18.065 0.000 . 1 . . . . . 341 ALA CB . 52349 1 265 . 1 . 1 55 55 ALA N N 15 129.508 0.056 . 1 . . . . . 341 ALA N . 52349 1 266 . 1 . 1 56 56 PRO C C 13 172.054 0.011 . 1 . . . . . 342 PRO C . 52349 1 267 . 1 . 1 56 56 PRO N N 15 136.440 0.033 . 1 . . . . . 342 PRO N . 52349 1 268 . 1 . 1 57 57 PRO C C 13 174.098 0.014 . 1 . . . . . 343 PRO C . 52349 1 269 . 1 . 1 57 57 PRO CA C 13 63.033 0.013 . 1 . . . . . 343 PRO CA . 52349 1 270 . 1 . 1 57 57 PRO CB C 13 31.770 0.015 . 1 . . . . . 343 PRO CB . 52349 1 271 . 1 . 1 57 57 PRO CG C 13 27.376 0.000 . 1 . . . . . 343 PRO CG . 52349 1 272 . 1 . 1 57 57 PRO N N 15 135.192 0.028 . 1 . . . . . 343 PRO N . 52349 1 273 . 1 . 1 58 58 THR H H 1 8.214 0.002 . 1 . . . . . 344 THR H . 52349 1 274 . 1 . 1 58 58 THR C C 13 170.233 0.020 . 1 . . . . . 344 THR C . 52349 1 275 . 1 . 1 58 58 THR CA C 13 59.793 0.000 . 1 . . . . . 344 THR CA . 52349 1 276 . 1 . 1 58 58 THR CB C 13 70.063 0.000 . 1 . . . . . 344 THR CB . 52349 1 277 . 1 . 1 58 58 THR N N 15 116.960 0.050 . 1 . . . . . 344 THR N . 52349 1 278 . 1 . 1 59 59 PRO C C 13 174.023 0.040 . 1 . . . . . 345 PRO C . 52349 1 279 . 1 . 1 59 59 PRO CA C 13 63.305 0.000 . 1 . . . . . 345 PRO CA . 52349 1 280 . 1 . 1 59 59 PRO CB C 13 31.966 0.000 . 1 . . . . . 345 PRO CB . 52349 1 281 . 1 . 1 59 59 PRO N N 15 138.607 0.030 . 1 . . . . . 345 PRO N . 52349 1 282 . 1 . 1 60 60 LEU H H 1 8.362 0.005 . 1 . . . . . 346 LEU H . 52349 1 283 . 1 . 1 60 60 LEU C C 13 174.660 0.013 . 1 . . . . . 346 LEU C . 52349 1 284 . 1 . 1 60 60 LEU CA C 13 55.255 0.096 . 1 . . . . . 346 LEU CA . 52349 1 285 . 1 . 1 60 60 LEU CB C 13 42.314 0.145 . 1 . . . . . 346 LEU CB . 52349 1 286 . 1 . 1 60 60 LEU CG C 13 27.138 0.000 . 1 . . . . . 346 LEU CG . 52349 1 287 . 1 . 1 60 60 LEU CD1 C 13 25.014 0.000 . 2 . . . . . 346 LEU CD1 . 52349 1 288 . 1 . 1 60 60 LEU CD2 C 13 23.613 0.000 . 2 . . . . . 346 LEU CD2 . 52349 1 289 . 1 . 1 60 60 LEU N N 15 122.504 0.080 . 1 . . . . . 346 LEU N . 52349 1 290 . 1 . 1 61 61 THR H H 1 8.128 0.002 . 1 . . . . . 347 THR H . 52349 1 291 . 1 . 1 61 61 THR C C 13 170.178 0.012 . 1 . . . . . 347 THR C . 52349 1 292 . 1 . 1 61 61 THR CA C 13 59.637 0.000 . 1 . . . . . 347 THR CA . 52349 1 293 . 1 . 1 61 61 THR CB C 13 69.896 0.000 . 1 . . . . . 347 THR CB . 52349 1 294 . 1 . 1 61 61 THR N N 15 117.247 0.058 . 1 . . . . . 347 THR N . 52349 1 295 . 1 . 1 62 62 PRO C C 13 174.456 0.010 . 1 . . . . . 348 PRO C . 52349 1 296 . 1 . 1 62 62 PRO CA C 13 63.545 0.009 . 1 . . . . . 348 PRO CA . 52349 1 297 . 1 . 1 62 62 PRO CB C 13 32.114 0.067 . 1 . . . . . 348 PRO CB . 52349 1 298 . 1 . 1 62 62 PRO CG C 13 27.487 0.000 . 1 . . . . . 348 PRO CG . 52349 1 299 . 1 . 1 62 62 PRO N N 15 138.509 0.034 . 1 . . . . . 348 PRO N . 52349 1 300 . 1 . 1 63 63 THR H H 1 8.244 0.002 . 1 . . . . . 349 THR H . 52349 1 301 . 1 . 1 63 63 THR C C 13 171.931 0.068 . 1 . . . . . 349 THR C . 52349 1 302 . 1 . 1 63 63 THR CA C 13 62.068 0.000 . 1 . . . . . 349 THR CA . 52349 1 303 . 1 . 1 63 63 THR CB C 13 69.996 0.000 . 1 . . . . . 349 THR CB . 52349 1 304 . 1 . 1 63 63 THR N N 15 114.089 0.054 . 1 . . . . . 349 THR N . 52349 1 305 . 1 . 1 64 64 SER H H 1 8.245 0.000 . 1 . . . . . 350 SER H . 52349 1 306 . 1 . 1 64 64 SER CA C 13 58.574 0.000 . 1 . . . . . 350 SER CA . 52349 1 307 . 1 . 1 64 64 SER CB C 13 63.897 0.000 . 1 . . . . . 350 SER CB . 52349 1 308 . 1 . 1 64 64 SER N N 15 117.718 0.090 . 1 . . . . . 350 SER N . 52349 1 309 . 1 . 1 65 65 HIS N N 15 121.716 0.000 . 1 . . . . . 351 HIS N . 52349 1 310 . 1 . 1 69 69 THR C C 13 171.702 0.010 . 1 . . . . . 355 THR C . 52349 1 311 . 1 . 1 69 69 THR CA C 13 61.793 0.000 . 1 . . . . . 355 THR CA . 52349 1 312 . 1 . 1 69 69 THR CB C 13 70.009 0.101 . 1 . . . . . 355 THR CB . 52349 1 313 . 1 . 1 69 69 THR CG2 C 13 21.708 0.000 . 1 . . . . . 355 THR CG2 . 52349 1 314 . 1 . 1 70 70 SER H H 1 8.281 0.005 . 1 . . . . . 356 SER H . 52349 1 315 . 1 . 1 70 70 SER C C 13 169.728 0.003 . 1 . . . . . 356 SER C . 52349 1 316 . 1 . 1 70 70 SER CA C 13 56.663 0.000 . 1 . . . . . 356 SER CA . 52349 1 317 . 1 . 1 70 70 SER CB C 13 63.509 0.000 . 1 . . . . . 356 SER CB . 52349 1 318 . 1 . 1 70 70 SER N N 15 119.491 0.050 . 1 . . . . . 356 SER N . 52349 1 319 . 1 . 1 71 71 PRO C C 13 173.897 0.009 . 1 . . . . . 357 PRO C . 52349 1 320 . 1 . 1 71 71 PRO CA C 13 63.357 0.000 . 1 . . . . . 357 PRO CA . 52349 1 321 . 1 . 1 71 71 PRO CB C 13 32.069 0.013 . 1 . . . . . 357 PRO CB . 52349 1 322 . 1 . 1 71 71 PRO CG C 13 27.359 0.000 . 1 . . . . . 357 PRO CG . 52349 1 323 . 1 . 1 71 71 PRO CD C 13 51.074 0.000 . 1 . . . . . 357 PRO CD . 52349 1 324 . 1 . 1 71 71 PRO N N 15 137.815 0.018 . 1 . . . . . 357 PRO N . 52349 1 325 . 1 . 1 72 72 ARG H H 1 8.361 0.004 . 1 . . . . . 358 ARG H . 52349 1 326 . 1 . 1 72 72 ARG C C 13 171.552 0.009 . 1 . . . . . 358 ARG C . 52349 1 327 . 1 . 1 72 72 ARG CA C 13 54.112 0.243 . 1 . . . . . 358 ARG CA . 52349 1 328 . 1 . 1 72 72 ARG CB C 13 30.068 0.000 . 1 . . . . . 358 ARG CB . 52349 1 329 . 1 . 1 72 72 ARG N N 15 122.609 0.055 . 1 . . . . . 358 ARG N . 52349 1 330 . 1 . 1 73 73 PRO C C 13 174.247 0.010 . 1 . . . . . 359 PRO C . 52349 1 331 . 1 . 1 73 73 PRO CA C 13 63.180 0.005 . 1 . . . . . 359 PRO CA . 52349 1 332 . 1 . 1 73 73 PRO CB C 13 31.976 0.070 . 1 . . . . . 359 PRO CB . 52349 1 333 . 1 . 1 73 73 PRO CG C 13 27.393 0.000 . 1 . . . . . 359 PRO CG . 52349 1 334 . 1 . 1 73 73 PRO CD C 13 50.801 0.000 . 1 . . . . . 359 PRO CD . 52349 1 335 . 1 . 1 73 73 PRO N N 15 137.221 0.025 . 1 . . . . . 359 PRO N . 52349 1 336 . 1 . 1 74 74 VAL H H 1 8.287 0.003 . 1 . . . . . 360 VAL H . 52349 1 337 . 1 . 1 74 74 VAL C C 13 173.652 0.010 . 1 . . . . . 360 VAL C . 52349 1 338 . 1 . 1 74 74 VAL CA C 13 62.318 0.028 . 1 . . . . . 360 VAL CA . 52349 1 339 . 1 . 1 74 74 VAL CB C 13 32.608 0.090 . 1 . . . . . 360 VAL CB . 52349 1 340 . 1 . 1 74 74 VAL CG1 C 13 21.295 0.000 . 2 . . . . . 360 VAL CG1 . 52349 1 341 . 1 . 1 74 74 VAL CG2 C 13 20.443 0.000 . 2 . . . . . 360 VAL CG2 . 52349 1 342 . 1 . 1 74 74 VAL N N 15 120.594 0.040 . 1 . . . . . 360 VAL N . 52349 1 343 . 1 . 1 75 75 SER H H 1 8.446 0.015 . 1 . . . . . 361 SER H . 52349 1 344 . 1 . 1 75 75 SER C C 13 172.405 0.011 . 1 . . . . . 361 SER C . 52349 1 345 . 1 . 1 75 75 SER CA C 13 58.414 0.134 . 1 . . . . . 361 SER CA . 52349 1 346 . 1 . 1 75 75 SER CB C 13 64.195 0.009 . 1 . . . . . 361 SER CB . 52349 1 347 . 1 . 1 75 75 SER N N 15 119.366 0.052 . 1 . . . . . 361 SER N . 52349 1 348 . 1 . 1 76 76 GLY H H 1 8.569 0.003 . 1 . . . . . 362 GLY H . 52349 1 349 . 1 . 1 76 76 GLY C C 13 171.841 0.013 . 1 . . . . . 362 GLY C . 52349 1 350 . 1 . 1 76 76 GLY CA C 13 45.535 0.008 . 1 . . . . . 362 GLY CA . 52349 1 351 . 1 . 1 76 76 GLY N N 15 111.184 0.042 . 1 . . . . . 362 GLY N . 52349 1 352 . 1 . 1 77 77 MET H H 1 8.226 0.021 . 1 . . . . . 363 MET H . 52349 1 353 . 1 . 1 77 77 MET C C 13 173.958 0.017 . 1 . . . . . 363 MET C . 52349 1 354 . 1 . 1 77 77 MET CA C 13 55.864 0.059 . 1 . . . . . 363 MET CA . 52349 1 355 . 1 . 1 77 77 MET CB C 13 32.665 0.073 . 1 . . . . . 363 MET CB . 52349 1 356 . 1 . 1 77 77 MET N N 15 119.714 0.040 . 1 . . . . . 363 MET N . 52349 1 357 . 1 . 1 78 78 GLU H H 1 8.548 0.016 . 1 . . . . . 364 GLU H . 52349 1 358 . 1 . 1 78 78 GLU C C 13 174.251 0.008 . 1 . . . . . 364 GLU C . 52349 1 359 . 1 . 1 78 78 GLU CA C 13 57.490 0.088 . 1 . . . . . 364 GLU CA . 52349 1 360 . 1 . 1 78 78 GLU CB C 13 29.728 0.135 . 1 . . . . . 364 GLU CB . 52349 1 361 . 1 . 1 78 78 GLU CG C 13 36.551 0.000 . 1 . . . . . 364 GLU CG . 52349 1 362 . 1 . 1 78 78 GLU N N 15 121.878 0.071 . 1 . . . . . 364 GLU N . 52349 1 363 . 1 . 1 79 79 ARG H H 1 8.285 0.006 . 1 . . . . . 365 ARG H . 52349 1 364 . 1 . 1 79 79 ARG C C 13 173.927 0.015 . 1 . . . . . 365 ARG C . 52349 1 365 . 1 . 1 79 79 ARG CA C 13 56.775 0.046 . 1 . . . . . 365 ARG CA . 52349 1 366 . 1 . 1 79 79 ARG CB C 13 30.518 0.043 . 1 . . . . . 365 ARG CB . 52349 1 367 . 1 . 1 79 79 ARG CG C 13 27.262 0.000 . 1 . . . . . 365 ARG CG . 52349 1 368 . 1 . 1 79 79 ARG CD C 13 43.448 0.000 . 1 . . . . . 365 ARG CD . 52349 1 369 . 1 . 1 79 79 ARG N N 15 121.217 0.042 . 1 . . . . . 365 ARG N . 52349 1 370 . 1 . 1 80 80 GLU H H 1 8.319 0.017 . 1 . . . . . 366 GLU H . 52349 1 371 . 1 . 1 80 80 GLU C C 13 173.857 0.062 . 1 . . . . . 366 GLU C . 52349 1 372 . 1 . 1 80 80 GLU CA C 13 56.941 0.066 . 1 . . . . . 366 GLU CA . 52349 1 373 . 1 . 1 80 80 GLU CB C 13 30.040 0.031 . 1 . . . . . 366 GLU CB . 52349 1 374 . 1 . 1 80 80 GLU CG C 13 36.539 0.000 . 1 . . . . . 366 GLU CG . 52349 1 375 . 1 . 1 80 80 GLU N N 15 120.823 0.069 . 1 . . . . . 366 GLU N . 52349 1 376 . 1 . 1 81 81 ARG H H 1 8.257 0.019 . 1 . . . . . 367 ARG H . 52349 1 377 . 1 . 1 81 81 ARG C C 13 172.029 0.000 . 1 . . . . . 367 ARG C . 52349 1 378 . 1 . 1 81 81 ARG CA C 13 56.557 0.087 . 1 . . . . . 367 ARG CA . 52349 1 379 . 1 . 1 81 81 ARG CB C 13 30.661 0.064 . 1 . . . . . 367 ARG CB . 52349 1 380 . 1 . 1 81 81 ARG CG C 13 27.355 0.000 . 1 . . . . . 367 ARG CG . 52349 1 381 . 1 . 1 81 81 ARG CD C 13 43.583 0.000 . 1 . . . . . 367 ARG CD . 52349 1 382 . 1 . 1 81 81 ARG N N 15 122.293 0.125 . 1 . . . . . 367 ARG N . 52349 1 383 . 1 . 1 82 82 LYS H H 1 8.287 0.021 . 1 . . . . . 368 LYS H . 52349 1 384 . 1 . 1 82 82 LYS CA C 13 56.685 0.000 . 1 . . . . . 368 LYS CA . 52349 1 385 . 1 . 1 82 82 LYS CB C 13 32.824 0.092 . 1 . . . . . 368 LYS CB . 52349 1 386 . 1 . 1 82 82 LYS CG C 13 24.881 0.000 . 1 . . . . . 368 LYS CG . 52349 1 387 . 1 . 1 82 82 LYS CD C 13 29.217 0.000 . 1 . . . . . 368 LYS CD . 52349 1 388 . 1 . 1 82 82 LYS N N 15 122.549 0.028 . 1 . . . . . 368 LYS N . 52349 1 389 . 1 . 1 83 83 VAL H H 1 8.146 0.003 . 1 . . . . . 369 VAL H . 52349 1 390 . 1 . 1 83 83 VAL CA C 13 62.641 0.021 . 1 . . . . . 369 VAL CA . 52349 1 391 . 1 . 1 83 83 VAL CB C 13 32.656 0.032 . 1 . . . . . 369 VAL CB . 52349 1 392 . 1 . 1 83 83 VAL CG1 C 13 21.028 0.000 . 1 . . . . . 369 VAL CG1 . 52349 1 393 . 1 . 1 83 83 VAL N N 15 121.032 0.062 . 1 . . . . . 369 VAL N . 52349 1 394 . 1 . 1 84 84 SER H H 1 8.342 0.016 . 1 . . . . . 370 SER H . 52349 1 395 . 1 . 1 84 84 SER CA C 13 58.502 0.062 . 1 . . . . . 370 SER CA . 52349 1 396 . 1 . 1 84 84 SER CB C 13 63.861 0.000 . 1 . . . . . 370 SER CB . 52349 1 397 . 1 . 1 84 84 SER N N 15 118.889 0.087 . 1 . . . . . 370 SER N . 52349 1 398 . 1 . 1 88 88 HIS C C 13 172.642 0.122 . 1 . . . . . 374 HIS C . 52349 1 399 . 1 . 1 88 88 HIS CA C 13 56.027 0.000 . 1 . . . . . 374 HIS CA . 52349 1 400 . 1 . 1 88 88 HIS CB C 13 29.345 0.060 . 1 . . . . . 374 HIS CB . 52349 1 401 . 1 . 1 88 88 HIS N N 15 120.577 0.024 . 1 . . . . . 374 HIS N . 52349 1 402 . 1 . 1 89 89 ARG H H 1 8.463 0.019 . 1 . . . . . 375 ARG H . 52349 1 403 . 1 . 1 89 89 ARG C C 13 173.759 0.000 . 1 . . . . . 375 ARG C . 52349 1 404 . 1 . 1 89 89 ARG CA C 13 56.563 0.000 . 1 . . . . . 375 ARG CA . 52349 1 405 . 1 . 1 89 89 ARG CB C 13 30.172 0.000 . 1 . . . . . 375 ARG CB . 52349 1 406 . 1 . 1 89 89 ARG N N 15 122.983 0.072 . 1 . . . . . 375 ARG N . 52349 1 407 . 1 . 1 90 90 GLY C C 13 170.505 0.017 . 1 . . . . . 376 GLY C . 52349 1 408 . 1 . 1 90 90 GLY CA C 13 45.041 0.093 . 1 . . . . . 376 GLY CA . 52349 1 409 . 1 . 1 90 90 GLY N N 15 109.715 0.023 . 1 . . . . . 376 GLY N . 52349 1 410 . 1 . 1 91 91 ALA H H 1 8.080 0.005 . 1 . . . . . 377 ALA H . 52349 1 411 . 1 . 1 91 91 ALA C C 13 172.765 0.020 . 1 . . . . . 377 ALA C . 52349 1 412 . 1 . 1 91 91 ALA CA C 13 50.469 0.000 . 1 . . . . . 377 ALA CA . 52349 1 413 . 1 . 1 91 91 ALA CB C 13 18.285 0.000 . 1 . . . . . 377 ALA CB . 52349 1 414 . 1 . 1 91 91 ALA N N 15 124.839 0.043 . 1 . . . . . 377 ALA N . 52349 1 415 . 1 . 1 92 92 PRO C C 13 174.123 0.010 . 1 . . . . . 378 PRO C . 52349 1 416 . 1 . 1 92 92 PRO CA C 13 63.196 0.044 . 1 . . . . . 378 PRO CA . 52349 1 417 . 1 . 1 92 92 PRO CB C 13 31.887 0.106 . 1 . . . . . 378 PRO CB . 52349 1 418 . 1 . 1 92 92 PRO CG C 13 27.421 0.000 . 1 . . . . . 378 PRO CG . 52349 1 419 . 1 . 1 92 92 PRO CD C 13 50.549 0.000 . 1 . . . . . 378 PRO CD . 52349 1 420 . 1 . 1 92 92 PRO N N 15 135.569 0.025 . 1 . . . . . 378 PRO N . 52349 1 421 . 1 . 1 93 93 VAL H H 1 8.187 0.016 . 1 . . . . . 379 VAL H . 52349 1 422 . 1 . 1 93 93 VAL C C 13 173.042 0.012 . 1 . . . . . 379 VAL C . 52349 1 423 . 1 . 1 93 93 VAL CA C 13 62.243 0.021 . 1 . . . . . 379 VAL CA . 52349 1 424 . 1 . 1 93 93 VAL CB C 13 32.769 0.081 . 1 . . . . . 379 VAL CB . 52349 1 425 . 1 . 1 93 93 VAL N N 15 119.822 0.067 . 1 . . . . . 379 VAL N . 52349 1 426 . 1 . 1 94 94 ASN H H 1 8.485 0.004 . 1 . . . . . 380 ASN H . 52349 1 427 . 1 . 1 94 94 ASN C C 13 172.262 0.006 . 1 . . . . . 380 ASN C . 52349 1 428 . 1 . 1 94 94 ASN CA C 13 53.099 0.044 . 1 . . . . . 380 ASN CA . 52349 1 429 . 1 . 1 94 94 ASN CB C 13 38.894 0.032 . 1 . . . . . 380 ASN CB . 52349 1 430 . 1 . 1 94 94 ASN N N 15 122.325 0.046 . 1 . . . . . 380 ASN N . 52349 1 431 . 1 . 1 95 95 ILE H H 1 8.157 0.006 . 1 . . . . . 381 ILE H . 52349 1 432 . 1 . 1 95 95 ILE C C 13 173.484 0.012 . 1 . . . . . 381 ILE C . 52349 1 433 . 1 . 1 95 95 ILE CA C 13 61.160 0.038 . 1 . . . . . 381 ILE CA . 52349 1 434 . 1 . 1 95 95 ILE CB C 13 38.857 0.018 . 1 . . . . . 381 ILE CB . 52349 1 435 . 1 . 1 95 95 ILE CG1 C 13 27.193 0.000 . 1 . . . . . 381 ILE CG1 . 52349 1 436 . 1 . 1 95 95 ILE CG2 C 13 17.512 0.000 . 1 . . . . . 381 ILE CG2 . 52349 1 437 . 1 . 1 95 95 ILE N N 15 121.521 0.059 . 1 . . . . . 381 ILE N . 52349 1 438 . 1 . 1 96 96 SER H H 1 8.465 0.003 . 1 . . . . . 382 SER H . 52349 1 439 . 1 . 1 96 96 SER C C 13 172.032 0.007 . 1 . . . . . 382 SER C . 52349 1 440 . 1 . 1 96 96 SER CA C 13 58.209 0.006 . 1 . . . . . 382 SER CA . 52349 1 441 . 1 . 1 96 96 SER CB C 13 64.076 0.011 . 1 . . . . . 382 SER CB . 52349 1 442 . 1 . 1 96 96 SER N N 15 119.810 0.056 . 1 . . . . . 382 SER N . 52349 1 443 . 1 . 1 97 97 SER C C 13 172.179 0.006 . 1 . . . . . 383 SER C . 52349 1 444 . 1 . 1 97 97 SER N N 15 118.090 0.049 . 1 . . . . . 383 SER N . 52349 1 445 . 1 . 1 98 98 SER C C 13 171.585 0.000 . 1 . . . . . 384 SER C . 52349 1 446 . 1 . 1 98 98 SER CA C 13 58.821 0.076 . 1 . . . . . 384 SER CA . 52349 1 447 . 1 . 1 98 98 SER CB C 13 63.857 0.028 . 1 . . . . . 384 SER CB . 52349 1 448 . 1 . 1 98 98 SER N N 15 117.554 0.017 . 1 . . . . . 384 SER N . 52349 1 449 . 1 . 1 99 99 ASP H H 1 8.260 0.003 . 1 . . . . . 385 ASP H . 52349 1 450 . 1 . 1 99 99 ASP C C 13 173.813 0.000 . 1 . . . . . 385 ASP C . 52349 1 451 . 1 . 1 99 99 ASP CA C 13 54.691 0.023 . 1 . . . . . 385 ASP CA . 52349 1 452 . 1 . 1 99 99 ASP CB C 13 41.085 0.070 . 1 . . . . . 385 ASP CB . 52349 1 453 . 1 . 1 99 99 ASP N N 15 122.153 0.085 . 1 . . . . . 385 ASP N . 52349 1 454 . 1 . 1 100 100 LEU H H 1 8.238 0.007 . 1 . . . . . 386 LEU H . 52349 1 455 . 1 . 1 100 100 LEU C C 13 175.335 0.013 . 1 . . . . . 386 LEU C . 52349 1 456 . 1 . 1 100 100 LEU CA C 13 55.605 0.023 . 1 . . . . . 386 LEU CA . 52349 1 457 . 1 . 1 100 100 LEU CB C 13 42.064 0.039 . 1 . . . . . 386 LEU CB . 52349 1 458 . 1 . 1 100 100 LEU CG C 13 26.948 0.000 . 1 . . . . . 386 LEU CG . 52349 1 459 . 1 . 1 100 100 LEU CD1 C 13 25.184 0.000 . 2 . . . . . 386 LEU CD1 . 52349 1 460 . 1 . 1 100 100 LEU CD2 C 13 23.269 0.000 . 2 . . . . . 386 LEU CD2 . 52349 1 461 . 1 . 1 100 100 LEU N N 15 122.369 0.102 . 1 . . . . . 386 LEU N . 52349 1 462 . 1 . 1 101 101 THR H H 1 8.114 0.003 . 1 . . . . . 387 THR H . 52349 1 463 . 1 . 1 101 101 THR C C 13 172.853 0.007 . 1 . . . . . 387 THR C . 52349 1 464 . 1 . 1 101 101 THR CA C 13 62.896 0.031 . 1 . . . . . 387 THR CA . 52349 1 465 . 1 . 1 101 101 THR CB C 13 69.968 0.038 . 1 . . . . . 387 THR CB . 52349 1 466 . 1 . 1 101 101 THR CG2 C 13 21.704 0.000 . 1 . . . . . 387 THR CG2 . 52349 1 467 . 1 . 1 101 101 THR N N 15 113.152 0.047 . 1 . . . . . 387 THR N . 52349 1 468 . 1 . 1 102 102 GLY H H 1 8.363 0.003 . 1 . . . . . 388 GLY H . 52349 1 469 . 1 . 1 102 102 GLY C C 13 171.549 0.007 . 1 . . . . . 388 GLY C . 52349 1 470 . 1 . 1 102 102 GLY CA C 13 45.414 0.020 . 1 . . . . . 388 GLY CA . 52349 1 471 . 1 . 1 102 102 GLY N N 15 111.002 0.044 . 1 . . . . . 388 GLY N . 52349 1 472 . 1 . 1 103 103 ARG C C 13 173.737 0.008 . 1 . . . . . 389 ARG C . 52349 1 473 . 1 . 1 103 103 ARG CA C 13 56.387 0.000 . 1 . . . . . 389 ARG CA . 52349 1 474 . 1 . 1 103 103 ARG CB C 13 30.751 0.050 . 1 . . . . . 389 ARG CB . 52349 1 475 . 1 . 1 103 103 ARG CG C 13 27.303 0.000 . 1 . . . . . 389 ARG CG . 52349 1 476 . 1 . 1 103 103 ARG CD C 13 43.666 0.000 . 1 . . . . . 389 ARG CD . 52349 1 477 . 1 . 1 103 103 ARG N N 15 120.384 0.051 . 1 . . . . . 389 ARG N . 52349 1 478 . 1 . 1 104 104 GLN H H 1 8.497 0.004 . 1 . . . . . 390 GLN H . 52349 1 479 . 1 . 1 104 104 GLN C C 13 172.947 0.010 . 1 . . . . . 390 GLN C . 52349 1 480 . 1 . 1 104 104 GLN CA C 13 55.952 0.071 . 1 . . . . . 390 GLN CA . 52349 1 481 . 1 . 1 104 104 GLN CB C 13 29.435 0.019 . 1 . . . . . 390 GLN CB . 52349 1 482 . 1 . 1 104 104 GLN CG C 13 34.016 0.000 . 1 . . . . . 390 GLN CG . 52349 1 483 . 1 . 1 104 104 GLN N N 15 121.348 0.050 . 1 . . . . . 390 GLN N . 52349 1 484 . 1 . 1 105 105 ASP H H 1 8.452 0.003 . 1 . . . . . 391 ASP H . 52349 1 485 . 1 . 1 105 105 ASP C C 13 174.192 0.009 . 1 . . . . . 391 ASP C . 52349 1 486 . 1 . 1 105 105 ASP CA C 13 54.178 0.025 . 1 . . . . . 391 ASP CA . 52349 1 487 . 1 . 1 105 105 ASP CB C 13 41.055 0.008 . 1 . . . . . 391 ASP CB . 52349 1 488 . 1 . 1 105 105 ASP N N 15 121.785 0.036 . 1 . . . . . 391 ASP N . 52349 1 489 . 1 . 1 106 106 THR H H 1 8.234 0.005 . 1 . . . . . 392 THR H . 52349 1 490 . 1 . 1 106 106 THR C C 13 172.615 0.013 . 1 . . . . . 392 THR C . 52349 1 491 . 1 . 1 106 106 THR CA C 13 62.337 0.069 . 1 . . . . . 392 THR CA . 52349 1 492 . 1 . 1 106 106 THR CB C 13 69.412 0.019 . 1 . . . . . 392 THR CB . 52349 1 493 . 1 . 1 106 106 THR CG2 C 13 21.714 0.000 . 1 . . . . . 392 THR CG2 . 52349 1 494 . 1 . 1 106 106 THR N N 15 114.878 0.056 . 1 . . . . . 392 THR N . 52349 1 495 . 1 . 1 107 107 SER H H 1 8.410 0.006 . 1 . . . . . 393 SER H . 52349 1 496 . 1 . 1 107 107 SER C C 13 172.149 0.025 . 1 . . . . . 393 SER C . 52349 1 497 . 1 . 1 107 107 SER CA C 13 59.460 0.022 . 1 . . . . . 393 SER CA . 52349 1 498 . 1 . 1 107 107 SER CB C 13 63.832 0.039 . 1 . . . . . 393 SER CB . 52349 1 499 . 1 . 1 107 107 SER N N 15 118.301 0.026 . 1 . . . . . 393 SER N . 52349 1 500 . 1 . 1 108 108 ARG H H 1 8.161 0.003 . 1 . . . . . 394 ARG H . 52349 1 501 . 1 . 1 108 108 ARG C C 13 173.636 0.011 . 1 . . . . . 394 ARG C . 52349 1 502 . 1 . 1 108 108 ARG CA C 13 56.374 0.013 . 1 . . . . . 394 ARG CA . 52349 1 503 . 1 . 1 108 108 ARG CB C 13 30.363 0.108 . 1 . . . . . 394 ARG CB . 52349 1 504 . 1 . 1 108 108 ARG CG C 13 27.350 0.000 . 1 . . . . . 394 ARG CG . 52349 1 505 . 1 . 1 108 108 ARG N N 15 122.128 0.086 . 1 . . . . . 394 ARG N . 52349 1 506 . 1 . 1 109 109 MET H H 1 8.204 0.004 . 1 . . . . . 395 MET H . 52349 1 507 . 1 . 1 109 109 MET C C 13 173.689 0.025 . 1 . . . . . 395 MET C . 52349 1 508 . 1 . 1 109 109 MET CA C 13 55.701 0.050 . 1 . . . . . 395 MET CA . 52349 1 509 . 1 . 1 109 109 MET CB C 13 32.854 0.020 . 1 . . . . . 395 MET CB . 52349 1 510 . 1 . 1 109 109 MET CG C 13 32.210 0.000 . 1 . . . . . 395 MET CG . 52349 1 511 . 1 . 1 109 109 MET N N 15 120.657 0.051 . 1 . . . . . 395 MET N . 52349 1 512 . 1 . 1 110 110 SER H H 1 8.353 0.002 . 1 . . . . . 396 SER H . 52349 1 513 . 1 . 1 110 110 SER C C 13 172.278 0.021 . 1 . . . . . 396 SER C . 52349 1 514 . 1 . 1 110 110 SER CA C 13 58.413 0.020 . 1 . . . . . 396 SER CA . 52349 1 515 . 1 . 1 110 110 SER CB C 13 63.920 0.031 . 1 . . . . . 396 SER CB . 52349 1 516 . 1 . 1 110 110 SER N N 15 116.943 0.045 . 1 . . . . . 396 SER N . 52349 1 517 . 1 . 1 111 111 THR H H 1 8.202 0.005 . 1 . . . . . 397 THR H . 52349 1 518 . 1 . 1 111 111 THR C C 13 171.945 0.043 . 1 . . . . . 397 THR C . 52349 1 519 . 1 . 1 111 111 THR CA C 13 62.130 0.042 . 1 . . . . . 397 THR CA . 52349 1 520 . 1 . 1 111 111 THR CB C 13 69.810 0.040 . 1 . . . . . 397 THR CB . 52349 1 521 . 1 . 1 111 111 THR N N 15 115.331 0.043 . 1 . . . . . 397 THR N . 52349 1 522 . 1 . 1 112 112 SER H H 1 8.257 0.023 . 1 . . . . . 398 SER H . 52349 1 523 . 1 . 1 112 112 SER C C 13 171.609 0.005 . 1 . . . . . 398 SER C . 52349 1 524 . 1 . 1 112 112 SER CA C 13 58.565 0.035 . 1 . . . . . 398 SER CA . 52349 1 525 . 1 . 1 112 112 SER CB C 13 63.897 0.012 . 1 . . . . . 398 SER CB . 52349 1 526 . 1 . 1 112 112 SER N N 15 117.697 0.116 . 1 . . . . . 398 SER N . 52349 1 527 . 1 . 1 113 113 GLN H H 1 8.337 0.001 . 1 . . . . . 399 GLN H . 52349 1 528 . 1 . 1 113 113 GLN C C 13 172.860 0.014 . 1 . . . . . 399 GLN C . 52349 1 529 . 1 . 1 113 113 GLN CA C 13 55.642 0.035 . 1 . . . . . 399 GLN CA . 52349 1 530 . 1 . 1 113 113 GLN CB C 13 29.380 0.069 . 1 . . . . . 399 GLN CB . 52349 1 531 . 1 . 1 113 113 GLN CG C 13 33.960 0.000 . 1 . . . . . 399 GLN CG . 52349 1 532 . 1 . 1 113 113 GLN N N 15 122.148 0.097 . 1 . . . . . 399 GLN N . 52349 1 533 . 1 . 1 114 114 ILE H H 1 8.167 0.001 . 1 . . . . . 400 ILE H . 52349 1 534 . 1 . 1 114 114 ILE C C 13 171.849 0.004 . 1 . . . . . 400 ILE C . 52349 1 535 . 1 . 1 114 114 ILE CA C 13 59.034 0.018 . 1 . . . . . 400 ILE CA . 52349 1 536 . 1 . 1 114 114 ILE CB C 13 38.494 0.021 . 1 . . . . . 400 ILE CB . 52349 1 537 . 1 . 1 114 114 ILE N N 15 123.864 0.041 . 1 . . . . . 400 ILE N . 52349 1 538 . 1 . 1 115 115 PRO C C 13 174.759 0.014 . 1 . . . . . 401 PRO C . 52349 1 539 . 1 . 1 115 115 PRO CA C 13 63.609 0.026 . 1 . . . . . 401 PRO CA . 52349 1 540 . 1 . 1 115 115 PRO CB C 13 31.990 0.029 . 1 . . . . . 401 PRO CB . 52349 1 541 . 1 . 1 115 115 PRO CG C 13 27.586 0.000 . 1 . . . . . 401 PRO CG . 52349 1 542 . 1 . 1 115 115 PRO N N 15 140.275 0.023 . 1 . . . . . 401 PRO N . 52349 1 543 . 1 . 1 116 116 GLY H H 1 8.461 0.001 . 1 . . . . . 402 GLY H . 52349 1 544 . 1 . 1 116 116 GLY C C 13 171.342 0.011 . 1 . . . . . 402 GLY C . 52349 1 545 . 1 . 1 116 116 GLY CA C 13 45.341 0.061 . 1 . . . . . 402 GLY CA . 52349 1 546 . 1 . 1 116 116 GLY N N 15 109.372 0.047 . 1 . . . . . 402 GLY N . 52349 1 547 . 1 . 1 117 117 ARG H H 1 8.090 0.005 . 1 . . . . . 403 ARG H . 52349 1 548 . 1 . 1 117 117 ARG C C 13 173.589 0.051 . 1 . . . . . 403 ARG C . 52349 1 549 . 1 . 1 117 117 ARG CA C 13 56.280 0.106 . 1 . . . . . 403 ARG CA . 52349 1 550 . 1 . 1 117 117 ARG CB C 13 30.623 0.091 . 1 . . . . . 403 ARG CB . 52349 1 551 . 1 . 1 117 117 ARG CG C 13 27.255 0.000 . 1 . . . . . 403 ARG CG . 52349 1 552 . 1 . 1 117 117 ARG CD C 13 43.600 0.000 . 1 . . . . . 403 ARG CD . 52349 1 553 . 1 . 1 117 117 ARG N N 15 120.606 0.084 . 1 . . . . . 403 ARG N . 52349 1 554 . 1 . 1 118 118 VAL H H 1 8.216 0.010 . 1 . . . . . 404 VAL H . 52349 1 555 . 1 . 1 118 118 VAL C C 13 173.279 0.007 . 1 . . . . . 404 VAL C . 52349 1 556 . 1 . 1 118 118 VAL CA C 13 62.229 0.045 . 1 . . . . . 404 VAL CA . 52349 1 557 . 1 . 1 118 118 VAL CB C 13 32.666 0.011 . 1 . . . . . 404 VAL CB . 52349 1 558 . 1 . 1 118 118 VAL CG1 C 13 20.766 0.000 . 1 . . . . . 404 VAL CG1 . 52349 1 559 . 1 . 1 118 118 VAL N N 15 121.825 0.096 . 1 . . . . . 404 VAL N . 52349 1 560 . 1 . 1 119 119 ALA H H 1 8.471 0.002 . 1 . . . . . 405 ALA H . 52349 1 561 . 1 . 1 119 119 ALA C C 13 175.073 0.007 . 1 . . . . . 405 ALA C . 52349 1 562 . 1 . 1 119 119 ALA CA C 13 52.551 0.024 . 1 . . . . . 405 ALA CA . 52349 1 563 . 1 . 1 119 119 ALA CB C 13 19.173 0.046 . 1 . . . . . 405 ALA CB . 52349 1 564 . 1 . 1 119 119 ALA N N 15 128.138 0.040 . 1 . . . . . 405 ALA N . 52349 1 565 . 1 . 1 120 120 SER H H 1 8.311 0.005 . 1 . . . . . 406 SER H . 52349 1 566 . 1 . 1 120 120 SER C C 13 172.040 0.042 . 1 . . . . . 406 SER C . 52349 1 567 . 1 . 1 120 120 SER CA C 13 58.364 0.014 . 1 . . . . . 406 SER CA . 52349 1 568 . 1 . 1 120 120 SER CB C 13 63.854 0.024 . 1 . . . . . 406 SER CB . 52349 1 569 . 1 . 1 120 120 SER N N 15 115.245 0.042 . 1 . . . . . 406 SER N . 52349 1 570 . 1 . 1 121 121 SER H H 1 8.332 0.002 . 1 . . . . . 407 SER H . 52349 1 571 . 1 . 1 121 121 SER C C 13 172.298 0.019 . 1 . . . . . 407 SER C . 52349 1 572 . 1 . 1 121 121 SER CA C 13 58.731 0.128 . 1 . . . . . 407 SER CA . 52349 1 573 . 1 . 1 121 121 SER CB C 13 63.988 0.077 . 1 . . . . . 407 SER CB . 52349 1 574 . 1 . 1 121 121 SER N N 15 117.571 0.033 . 1 . . . . . 407 SER N . 52349 1 575 . 1 . 1 122 122 GLY H H 1 8.393 0.003 . 1 . . . . . 408 GLY H . 52349 1 576 . 1 . 1 122 122 GLY C C 13 171.481 0.013 . 1 . . . . . 408 GLY C . 52349 1 577 . 1 . 1 122 122 GLY CA C 13 45.364 0.023 . 1 . . . . . 408 GLY CA . 52349 1 578 . 1 . 1 122 122 GLY N N 15 110.525 0.052 . 1 . . . . . 408 GLY N . 52349 1 579 . 1 . 1 123 123 LEU H H 1 8.090 0.004 . 1 . . . . . 409 LEU H . 52349 1 580 . 1 . 1 123 123 LEU C C 13 174.833 0.017 . 1 . . . . . 409 LEU C . 52349 1 581 . 1 . 1 123 123 LEU CA C 13 55.320 0.024 . 1 . . . . . 409 LEU CA . 52349 1 582 . 1 . 1 123 123 LEU CB C 13 42.408 0.041 . 1 . . . . . 409 LEU CB . 52349 1 583 . 1 . 1 123 123 LEU N N 15 121.631 0.052 . 1 . . . . . 409 LEU N . 52349 1 584 . 1 . 1 124 124 GLN H H 1 8.411 0.001 . 1 . . . . . 410 GLN H . 52349 1 585 . 1 . 1 124 124 GLN C C 13 173.233 0.014 . 1 . . . . . 410 GLN C . 52349 1 586 . 1 . 1 124 124 GLN CA C 13 55.900 0.068 . 1 . . . . . 410 GLN CA . 52349 1 587 . 1 . 1 124 124 GLN CB C 13 29.245 0.022 . 1 . . . . . 410 GLN CB . 52349 1 588 . 1 . 1 124 124 GLN CG C 13 34.040 0.000 . 1 . . . . . 410 GLN CG . 52349 1 589 . 1 . 1 124 124 GLN N N 15 120.876 0.038 . 1 . . . . . 410 GLN N . 52349 1 590 . 1 . 1 125 125 SER H H 1 8.266 0.001 . 1 . . . . . 411 SER H . 52349 1 591 . 1 . 1 125 125 SER C C 13 171.596 0.009 . 1 . . . . . 411 SER C . 52349 1 592 . 1 . 1 125 125 SER CA C 13 58.330 0.066 . 1 . . . . . 411 SER CA . 52349 1 593 . 1 . 1 125 125 SER CB C 13 63.858 0.017 . 1 . . . . . 411 SER CB . 52349 1 594 . 1 . 1 125 125 SER N N 15 116.984 0.031 . 1 . . . . . 411 SER N . 52349 1 595 . 1 . 1 126 126 VAL H H 1 8.096 0.003 . 1 . . . . . 412 VAL H . 52349 1 596 . 1 . 1 126 126 VAL C C 13 173.073 0.070 . 1 . . . . . 412 VAL C . 52349 1 597 . 1 . 1 126 126 VAL CA C 13 62.295 0.012 . 1 . . . . . 412 VAL CA . 52349 1 598 . 1 . 1 126 126 VAL CB C 13 32.629 0.023 . 1 . . . . . 412 VAL CB . 52349 1 599 . 1 . 1 126 126 VAL N N 15 121.841 0.054 . 1 . . . . . 412 VAL N . 52349 1 600 . 1 . 1 127 127 VAL H H 1 8.139 0.011 . 1 . . . . . 413 VAL H . 52349 1 601 . 1 . 1 127 127 VAL C C 13 172.898 0.005 . 1 . . . . . 413 VAL C . 52349 1 602 . 1 . 1 127 127 VAL CA C 13 62.240 0.057 . 1 . . . . . 413 VAL CA . 52349 1 603 . 1 . 1 127 127 VAL CB C 13 32.660 0.047 . 1 . . . . . 413 VAL CB . 52349 1 604 . 1 . 1 127 127 VAL CG1 C 13 20.739 0.034 . 1 . . . . . 413 VAL CG1 . 52349 1 605 . 1 . 1 127 127 VAL N N 15 123.882 0.059 . 1 . . . . . 413 VAL N . 52349 1 606 . 1 . 1 128 128 HIS H H 1 8.403 0.014 . 1 . . . . . 414 HIS H . 52349 1 607 . 1 . 1 128 128 HIS C C 13 171.404 0.031 . 1 . . . . . 414 HIS C . 52349 1 608 . 1 . 1 128 128 HIS CA C 13 55.934 0.058 . 1 . . . . . 414 HIS CA . 52349 1 609 . 1 . 1 128 128 HIS CB C 13 30.314 0.041 . 1 . . . . . 414 HIS CB . 52349 1 610 . 1 . 1 128 128 HIS N N 15 124.342 0.104 . 1 . . . . . 414 HIS N . 52349 1 611 . 1 . 1 129 129 ARG H H 1 8.017 0.002 . 1 . . . . . 415 ARG H . 52349 1 612 . 1 . 1 129 129 ARG CA C 13 57.674 0.000 . 1 . . . . . 415 ARG CA . 52349 1 613 . 1 . 1 129 129 ARG CB C 13 31.377 0.000 . 1 . . . . . 415 ARG CB . 52349 1 614 . 1 . 1 129 129 ARG N N 15 128.223 0.080 . 1 . . . . . 415 ARG N . 52349 1 stop_ save_