data_52044 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 52044 _Entry.Title ; CEP192 442-533 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2023-07-17 _Entry.Accession_date 2023-07-17 _Entry.Last_release_date 2023-07-17 _Entry.Original_release_date 2023-07-17 _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 assignments for 15N/13C-labelled CEP192 442-533' _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 Matthew Batchelor . . . . 52044 2 Jennifer Miles . . . . 52044 3 Richard Bayliss . . . . 52044 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 52044 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 276 52044 '15N chemical shifts' 89 52044 '1H chemical shifts' 315 52044 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 . . 2024-08-14 . original BMRB . 52044 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 52044 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Working title - Interaction between CEP192 and Aurora-A ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'EMBO J.' _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 . _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 Jennifer Miles . . . . 52044 1 2 Matthew Batchelor . . . . 52044 1 3 Richard Bayliss . . . . 52044 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 52044 _Assembly.ID 1 _Assembly.Name 'CEP192 442-533' _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 CEP192 1 $entity_1 . . yes native no no . . . 52044 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 52044 _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 ; GSMIWSPTCERRTCECHESI EKNKDKTDLPQSVVYQNEEG RWVTDLAYYTSFNSKQNLNV SLSDEMNEDFRSGSEAFDLI AQDEEEFNKEHQFIQ ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'CEP192 sequence starts I442 (4th residue in sequence)' _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 95 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _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 1 439 GLY . 52044 1 2 440 SER . 52044 1 3 441 MET . 52044 1 4 442 ILE . 52044 1 5 443 TRP . 52044 1 6 444 SER . 52044 1 7 445 PRO . 52044 1 8 446 THR . 52044 1 9 447 CYS . 52044 1 10 448 GLU . 52044 1 11 449 ARG . 52044 1 12 450 ARG . 52044 1 13 451 THR . 52044 1 14 452 CYS . 52044 1 15 453 GLU . 52044 1 16 454 CYS . 52044 1 17 455 HIS . 52044 1 18 456 GLU . 52044 1 19 457 SER . 52044 1 20 458 ILE . 52044 1 21 459 GLU . 52044 1 22 460 LYS . 52044 1 23 461 ASN . 52044 1 24 462 LYS . 52044 1 25 463 ASP . 52044 1 26 464 LYS . 52044 1 27 465 THR . 52044 1 28 466 ASP . 52044 1 29 467 LEU . 52044 1 30 468 PRO . 52044 1 31 469 GLN . 52044 1 32 470 SER . 52044 1 33 471 VAL . 52044 1 34 472 VAL . 52044 1 35 473 TYR . 52044 1 36 474 GLN . 52044 1 37 475 ASN . 52044 1 38 476 GLU . 52044 1 39 477 GLU . 52044 1 40 478 GLY . 52044 1 41 479 ARG . 52044 1 42 480 TRP . 52044 1 43 481 VAL . 52044 1 44 482 THR . 52044 1 45 483 ASP . 52044 1 46 484 LEU . 52044 1 47 485 ALA . 52044 1 48 486 TYR . 52044 1 49 487 TYR . 52044 1 50 488 THR . 52044 1 51 489 SER . 52044 1 52 490 PHE . 52044 1 53 491 ASN . 52044 1 54 492 SER . 52044 1 55 493 LYS . 52044 1 56 494 GLN . 52044 1 57 495 ASN . 52044 1 58 496 LEU . 52044 1 59 497 ASN . 52044 1 60 498 VAL . 52044 1 61 499 SER . 52044 1 62 500 LEU . 52044 1 63 501 SER . 52044 1 64 502 ASP . 52044 1 65 503 GLU . 52044 1 66 504 MET . 52044 1 67 505 ASN . 52044 1 68 506 GLU . 52044 1 69 507 ASP . 52044 1 70 508 PHE . 52044 1 71 509 ARG . 52044 1 72 510 SER . 52044 1 73 511 GLY . 52044 1 74 512 SER . 52044 1 75 513 GLU . 52044 1 76 514 ALA . 52044 1 77 515 PHE . 52044 1 78 516 ASP . 52044 1 79 517 LEU . 52044 1 80 518 ILE . 52044 1 81 519 ALA . 52044 1 82 520 GLN . 52044 1 83 521 ASP . 52044 1 84 522 GLU . 52044 1 85 523 GLU . 52044 1 86 524 GLU . 52044 1 87 525 PHE . 52044 1 88 526 ASN . 52044 1 89 527 LYS . 52044 1 90 528 GLU . 52044 1 91 529 HIS . 52044 1 92 530 GLN . 52044 1 93 531 PHE . 52044 1 94 532 ILE . 52044 1 95 533 GLN . 52044 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 52044 1 . SER 2 2 52044 1 . MET 3 3 52044 1 . ILE 4 4 52044 1 . TRP 5 5 52044 1 . SER 6 6 52044 1 . PRO 7 7 52044 1 . THR 8 8 52044 1 . CYS 9 9 52044 1 . GLU 10 10 52044 1 . ARG 11 11 52044 1 . ARG 12 12 52044 1 . THR 13 13 52044 1 . CYS 14 14 52044 1 . GLU 15 15 52044 1 . CYS 16 16 52044 1 . HIS 17 17 52044 1 . GLU 18 18 52044 1 . SER 19 19 52044 1 . ILE 20 20 52044 1 . GLU 21 21 52044 1 . LYS 22 22 52044 1 . ASN 23 23 52044 1 . LYS 24 24 52044 1 . ASP 25 25 52044 1 . LYS 26 26 52044 1 . THR 27 27 52044 1 . ASP 28 28 52044 1 . LEU 29 29 52044 1 . PRO 30 30 52044 1 . GLN 31 31 52044 1 . SER 32 32 52044 1 . VAL 33 33 52044 1 . VAL 34 34 52044 1 . TYR 35 35 52044 1 . GLN 36 36 52044 1 . ASN 37 37 52044 1 . GLU 38 38 52044 1 . GLU 39 39 52044 1 . GLY 40 40 52044 1 . ARG 41 41 52044 1 . TRP 42 42 52044 1 . VAL 43 43 52044 1 . THR 44 44 52044 1 . ASP 45 45 52044 1 . LEU 46 46 52044 1 . ALA 47 47 52044 1 . TYR 48 48 52044 1 . TYR 49 49 52044 1 . THR 50 50 52044 1 . SER 51 51 52044 1 . PHE 52 52 52044 1 . ASN 53 53 52044 1 . SER 54 54 52044 1 . LYS 55 55 52044 1 . GLN 56 56 52044 1 . ASN 57 57 52044 1 . LEU 58 58 52044 1 . ASN 59 59 52044 1 . VAL 60 60 52044 1 . SER 61 61 52044 1 . LEU 62 62 52044 1 . SER 63 63 52044 1 . ASP 64 64 52044 1 . GLU 65 65 52044 1 . MET 66 66 52044 1 . ASN 67 67 52044 1 . GLU 68 68 52044 1 . ASP 69 69 52044 1 . PHE 70 70 52044 1 . ARG 71 71 52044 1 . SER 72 72 52044 1 . GLY 73 73 52044 1 . SER 74 74 52044 1 . GLU 75 75 52044 1 . ALA 76 76 52044 1 . PHE 77 77 52044 1 . ASP 78 78 52044 1 . LEU 79 79 52044 1 . ILE 80 80 52044 1 . ALA 81 81 52044 1 . GLN 82 82 52044 1 . ASP 83 83 52044 1 . GLU 84 84 52044 1 . GLU 85 85 52044 1 . GLU 86 86 52044 1 . PHE 87 87 52044 1 . ASN 88 88 52044 1 . LYS 89 89 52044 1 . GLU 90 90 52044 1 . HIS 91 91 52044 1 . GLN 92 92 52044 1 . PHE 93 93 52044 1 . ILE 94 94 52044 1 . GLN 95 95 52044 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 52044 _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 . . . . . . . . . . . . . 52044 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 52044 _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 . . . plasmid . . pET30TEV-SUMO . . . 52044 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 52044 _Sample.ID 1 _Sample.Name 'CEP192 442-533' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '95% H2O/5% 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 'CEP192 442-533' '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 75 40 110 uM . . . . 52044 1 2 (K/H)3PO4 'natural abundance' . . . . . . 10 . . mM . . . . 52044 1 3 NaCl 'natural abundance' . . . . . . 150 . . mM . . . . 52044 1 4 TCEP 'natural abundance' . . . . . . 0.5 . . mM . . . . 52044 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 52044 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'Standard NMR phosphate buffer pH 6.5' _Sample_condition_list.Details '10 mM (K/H)3PO4, 150 mM NaCl, 0.5 mM TCEP, pH 6.5' 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' 0.15 . M 52044 1 pH 6.5 . pH 52044 1 pressure 1 . atm 52044 1 temperature 283 . K 52044 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 52044 _Software.ID 1 _Software.Type . _Software.Name CcpNMR _Software.Version 'Analysis v 2.5' _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 52044 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 52044 _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 . 52044 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 52044 _Software.ID 3 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 52044 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 52044 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name '750 MHz Oxford Instruments magnet with Bruker console' _NMR_spectrometer.Details 'equipped with a 5 mm TCI cryoprobe' _NMR_spectrometer.Manufacturer Oxford/Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 52044 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name '600 MHz Oxford Instruments magnet with Bruker console' _NMR_spectrometer.Details 'equipped with QCI-P-cryoprobe (5 mm)' _NMR_spectrometer.Manufacturer Oxford/Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 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 52044 _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 . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52044 1 2 '3D HNCA' no yes . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 52044 1 3 '3D HN(CO)CA' no yes . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 52044 1 4 '3D HN(CA)CO' no yes . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52044 1 5 '3D HNCO' no no . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52044 1 6 '3D HNCACB' no yes . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52044 1 7 '3D HN(CO)CACB' no yes . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 52044 1 8 '2D 1H-13C HSQC' no no . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52044 1 9 '3D HBHA(CO)NH' no yes . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52044 1 10 '2D 1H-15N HSQC' no no . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 52044 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 52044 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'CEP192 442-533' _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 . . . . . 52044 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 52044 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 52044 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 52044 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'CEP192 442-533' _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' . . . 52044 1 2 '3D HNCA' . . . 52044 1 3 '3D HN(CO)CA' . . . 52044 1 4 '3D HN(CA)CO' . . . 52044 1 5 '3D HNCO' . . . 52044 1 6 '3D HNCACB' . . . 52044 1 7 '3D HN(CO)CACB' . . . 52044 1 8 '2D 1H-13C HSQC' . . . 52044 1 9 '3D HBHA(CO)NH' . . . 52044 1 10 '2D 1H-15N HSQC' . . . 52044 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 2 $software_2 . . 52044 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 SER HA H 1 4.480 . . . . . . . . 440 S HA . 52044 1 2 . 1 . 1 2 2 SER HB2 H 1 3.819 . . . . . . . . 440 S HB2 . 52044 1 3 . 1 . 1 2 2 SER C C 13 174.286 . . . . . . . . 440 S C . 52044 1 4 . 1 . 1 2 2 SER CA C 13 58.334 . . . . . . . . 440 S CA . 52044 1 5 . 1 . 1 2 2 SER CB C 13 63.768 . . . . . . . . 440 S CB . 52044 1 6 . 1 . 1 3 3 MET H H 1 8.581 . . . . . . . . 441 M HN . 52044 1 7 . 1 . 1 3 3 MET HA H 1 4.463 . . . . . . . . 441 M HA . 52044 1 8 . 1 . 1 3 3 MET HB2 H 1 1.920 . . . . . . . . 441 M HB2 . 52044 1 9 . 1 . 1 3 3 MET C C 13 175.819 . . . . . . . . 441 M C . 52044 1 10 . 1 . 1 3 3 MET CA C 13 55.418 . . . . . . . . 441 M CA . 52044 1 11 . 1 . 1 3 3 MET CB C 13 32.841 . . . . . . . . 441 M CB . 52044 1 12 . 1 . 1 3 3 MET N N 15 122.799 . . . . . . . . 441 M N . 52044 1 13 . 1 . 1 4 4 ILE H H 1 8.238 . . . . . . . . 442 I HN . 52044 1 14 . 1 . 1 4 4 ILE HA H 1 4.148 . . . . . . . . 442 I HA . 52044 1 15 . 1 . 1 4 4 ILE HB H 1 1.758 . . . . . . . . 442 I HB . 52044 1 16 . 1 . 1 4 4 ILE C C 13 175.579 . . . . . . . . 442 I C . 52044 1 17 . 1 . 1 4 4 ILE CA C 13 60.890 . . . . . . . . 442 I CA . 52044 1 18 . 1 . 1 4 4 ILE CB C 13 38.729 . . . . . . . . 442 I CB . 52044 1 19 . 1 . 1 4 4 ILE N N 15 122.853 . . . . . . . . 442 I N . 52044 1 20 . 1 . 1 5 5 TRP H H 1 8.441 . . . . . . . . 443 W HN . 52044 1 21 . 1 . 1 5 5 TRP HA H 1 4.580 . . . . . . . . 443 W HA . 52044 1 22 . 1 . 1 5 5 TRP HB2 H 1 3.176 . . . . . . . . 443 W HB2 . 52044 1 23 . 1 . 1 5 5 TRP C C 13 175.425 . . . . . . . . 443 W C . 52044 1 24 . 1 . 1 5 5 TRP CA C 13 57.638 . . . . . . . . 443 W CA . 52044 1 25 . 1 . 1 5 5 TRP CB C 13 29.773 . . . . . . . . 443 W CB . 52044 1 26 . 1 . 1 5 5 TRP N N 15 126.715 . . . . . . . . 443 W N . 52044 1 27 . 1 . 1 6 6 SER H H 1 7.841 . . . . . . . . 444 S HN . 52044 1 28 . 1 . 1 6 6 SER CA C 13 55.535 . . . . . . . . 444 S CA . 52044 1 29 . 1 . 1 6 6 SER CB C 13 63.752 . . . . . . . . 444 S CB . 52044 1 30 . 1 . 1 6 6 SER N N 15 120.399 . . . . . . . . 444 S N . 52044 1 31 . 1 . 1 7 7 PRO HA H 1 4.222 . . . . . . . . 445 P HA . 52044 1 32 . 1 . 1 7 7 PRO HB2 H 1 2.262 . . . . . . . . 445 P HB1 . 52044 1 33 . 1 . 1 7 7 PRO HB3 H 1 1.896 . . . . . . . . 445 P HB2 . 52044 1 34 . 1 . 1 7 7 PRO C C 13 177.202 . . . . . . . . 445 P C . 52044 1 35 . 1 . 1 7 7 PRO CA C 13 63.359 . . . . . . . . 445 P CA . 52044 1 36 . 1 . 1 7 7 PRO CB C 13 32.145 . . . . . . . . 445 P CB . 52044 1 37 . 1 . 1 8 8 THR H H 1 8.073 . . . . . . . . 446 T HN . 52044 1 38 . 1 . 1 8 8 THR HA H 1 4.242 . . . . . . . . 446 T HA . 52044 1 39 . 1 . 1 8 8 THR HB H 1 4.214 . . . . . . . . 446 T HB . 52044 1 40 . 1 . 1 8 8 THR C C 13 174.640 . . . . . . . . 446 T C . 52044 1 41 . 1 . 1 8 8 THR CA C 13 61.990 . . . . . . . . 446 T CA . 52044 1 42 . 1 . 1 8 8 THR CB C 13 69.502 . . . . . . . . 446 T CB . 52044 1 43 . 1 . 1 8 8 THR N N 15 112.866 . . . . . . . . 446 T N . 52044 1 44 . 1 . 1 9 9 CYS H H 1 8.200 . . . . . . . . 447 C HN . 52044 1 45 . 1 . 1 9 9 CYS HA H 1 4.443 . . . . . . . . 447 C HA . 52044 1 46 . 1 . 1 9 9 CYS HB2 H 1 2.871 . . . . . . . . 447 C HB2 . 52044 1 47 . 1 . 1 9 9 CYS C C 13 174.370 . . . . . . . . 447 C C . 52044 1 48 . 1 . 1 9 9 CYS CA C 13 58.565 . . . . . . . . 447 C CA . 52044 1 49 . 1 . 1 9 9 CYS CB C 13 28.028 . . . . . . . . 447 C CB . 52044 1 50 . 1 . 1 9 9 CYS N N 15 121.136 . . . . . . . . 447 C N . 52044 1 51 . 1 . 1 10 10 GLU H H 1 8.490 . . . . . . . . 448 E HN . 52044 1 52 . 1 . 1 10 10 GLU HA H 1 4.244 . . . . . . . . 448 E HA . 52044 1 53 . 1 . 1 10 10 GLU HB2 H 1 2.024 . . . . . . . . 448 E HB1 . 52044 1 54 . 1 . 1 10 10 GLU HB3 H 1 1.909 . . . . . . . . 448 E HB2 . 52044 1 55 . 1 . 1 10 10 GLU C C 13 176.201 . . . . . . . . 448 E C . 52044 1 56 . 1 . 1 10 10 GLU CA C 13 56.680 . . . . . . . . 448 E CA . 52044 1 57 . 1 . 1 10 10 GLU CB C 13 30.270 . . . . . . . . 448 E CB . 52044 1 58 . 1 . 1 10 10 GLU N N 15 123.556 . . . . . . . . 448 E N . 52044 1 59 . 1 . 1 11 11 ARG H H 1 8.379 . . . . . . . . 449 R HN . 52044 1 60 . 1 . 1 11 11 ARG HA H 1 4.289 . . . . . . . . 449 R HA . 52044 1 61 . 1 . 1 11 11 ARG HB2 H 1 1.780 . . . . . . . . 449 R HB1 . 52044 1 62 . 1 . 1 11 11 ARG HB3 H 1 1.700 . . . . . . . . 449 R HB2 . 52044 1 63 . 1 . 1 11 11 ARG C C 13 176.171 . . . . . . . . 449 R C . 52044 1 64 . 1 . 1 11 11 ARG CA C 13 56.100 . . . . . . . . 449 R CA . 52044 1 65 . 1 . 1 11 11 ARG CB C 13 30.750 . . . . . . . . 449 R CB . 52044 1 66 . 1 . 1 11 11 ARG N N 15 122.617 . . . . . . . . 449 R N . 52044 1 67 . 1 . 1 12 12 ARG H H 1 8.530 . . . . . . . . 450 R HN . 52044 1 68 . 1 . 1 12 12 ARG HA H 1 4.389 . . . . . . . . 450 R HA . 52044 1 69 . 1 . 1 12 12 ARG HB2 H 1 1.839 . . . . . . . . 450 R HB1 . 52044 1 70 . 1 . 1 12 12 ARG HB3 H 1 1.726 . . . . . . . . 450 R HB2 . 52044 1 71 . 1 . 1 12 12 ARG C C 13 176.653 . . . . . . . . 450 R C . 52044 1 72 . 1 . 1 12 12 ARG CA C 13 56.120 . . . . . . . . 450 R CA . 52044 1 73 . 1 . 1 12 12 ARG CB C 13 30.979 . . . . . . . . 450 R CB . 52044 1 74 . 1 . 1 12 12 ARG N N 15 123.013 . . . . . . . . 450 R N . 52044 1 75 . 1 . 1 13 13 THR H H 1 8.338 . . . . . . . . 451 T HN . 52044 1 76 . 1 . 1 13 13 THR HA H 1 4.329 . . . . . . . . 451 T HA . 52044 1 77 . 1 . 1 13 13 THR HB H 1 4.220 . . . . . . . . 451 T HB . 52044 1 78 . 1 . 1 13 13 THR C C 13 174.541 . . . . . . . . 451 T C . 52044 1 79 . 1 . 1 13 13 THR CA C 13 62.086 . . . . . . . . 451 T CA . 52044 1 80 . 1 . 1 13 13 THR CB C 13 69.782 . . . . . . . . 451 T CB . 52044 1 81 . 1 . 1 13 13 THR N N 15 115.591 . . . . . . . . 451 T N . 52044 1 82 . 1 . 1 14 14 CYS H H 1 8.413 . . . . . . . . 452 C HN . 52044 1 83 . 1 . 1 14 14 CYS HA H 1 4.489 . . . . . . . . 452 C HA . 52044 1 84 . 1 . 1 14 14 CYS HB2 H 1 2.895 . . . . . . . . 452 C HB2 . 52044 1 85 . 1 . 1 14 14 CYS C C 13 174.400 . . . . . . . . 452 C C . 52044 1 86 . 1 . 1 14 14 CYS CA C 13 58.526 . . . . . . . . 452 C CA . 52044 1 87 . 1 . 1 14 14 CYS CB C 13 28.062 . . . . . . . . 452 C CB . 52044 1 88 . 1 . 1 14 14 CYS N N 15 120.801 . . . . . . . . 452 C N . 52044 1 89 . 1 . 1 15 15 GLU H H 1 8.530 . . . . . . . . 453 E HN . 52044 1 90 . 1 . 1 15 15 GLU HA H 1 4.257 . . . . . . . . 453 E HA . 52044 1 91 . 1 . 1 15 15 GLU HB2 H 1 1.994 . . . . . . . . 453 E HB1 . 52044 1 92 . 1 . 1 15 15 GLU HB3 H 1 1.884 . . . . . . . . 453 E HB2 . 52044 1 93 . 1 . 1 15 15 GLU C C 13 176.146 . . . . . . . . 453 E C . 52044 1 94 . 1 . 1 15 15 GLU CA C 13 56.597 . . . . . . . . 453 E CA . 52044 1 95 . 1 . 1 15 15 GLU CB C 13 30.218 . . . . . . . . 453 E CB . 52044 1 96 . 1 . 1 15 15 GLU N N 15 123.321 . . . . . . . . 453 E N . 52044 1 97 . 1 . 1 16 16 CYS H H 1 8.407 . . . . . . . . 454 C HN . 52044 1 98 . 1 . 1 16 16 CYS HA H 1 4.429 . . . . . . . . 454 C HA . 52044 1 99 . 1 . 1 16 16 CYS HB2 H 1 2.852 . . . . . . . . 454 C HB2 . 52044 1 100 . 1 . 1 16 16 CYS C C 13 174.419 . . . . . . . . 454 C C . 52044 1 101 . 1 . 1 16 16 CYS CA C 13 58.545 . . . . . . . . 454 C CA . 52044 1 102 . 1 . 1 16 16 CYS CB C 13 27.939 . . . . . . . . 454 C CB . 52044 1 103 . 1 . 1 16 16 CYS N N 15 120.526 . . . . . . . . 454 C N . 52044 1 104 . 1 . 1 17 17 HIS H H 1 8.667 . . . . . . . . 455 H HN . 52044 1 105 . 1 . 1 17 17 HIS HA H 1 4.648 . . . . . . . . 455 H HA . 52044 1 106 . 1 . 1 17 17 HIS HB2 H 1 3.202 . . . . . . . . 455 H HB1 . 52044 1 107 . 1 . 1 17 17 HIS HB3 H 1 3.104 . . . . . . . . 455 H HB2 . 52044 1 108 . 1 . 1 17 17 HIS C C 13 174.719 . . . . . . . . 455 H C . 52044 1 109 . 1 . 1 17 17 HIS CA C 13 55.854 . . . . . . . . 455 H CA . 52044 1 110 . 1 . 1 17 17 HIS CB C 13 29.610 . . . . . . . . 455 H CB . 52044 1 111 . 1 . 1 17 17 HIS N N 15 122.241 . . . . . . . . 455 H N . 52044 1 112 . 1 . 1 18 18 GLU H H 1 8.513 . . . . . . . . 456 E HN . 52044 1 113 . 1 . 1 18 18 GLU HA H 1 4.264 . . . . . . . . 456 E HA . 52044 1 114 . 1 . 1 18 18 GLU HB2 H 1 2.007 . . . . . . . . 456 E HB1 . 52044 1 115 . 1 . 1 18 18 GLU HB3 H 1 1.906 . . . . . . . . 456 E HB2 . 52044 1 116 . 1 . 1 18 18 GLU C C 13 176.414 . . . . . . . . 456 E C . 52044 1 117 . 1 . 1 18 18 GLU CA C 13 56.774 . . . . . . . . 456 E CA . 52044 1 118 . 1 . 1 18 18 GLU CB C 13 30.330 . . . . . . . . 456 E CB . 52044 1 119 . 1 . 1 18 18 GLU N N 15 122.159 . . . . . . . . 456 E N . 52044 1 120 . 1 . 1 19 19 SER H H 1 8.497 . . . . . . . . 457 S HN . 52044 1 121 . 1 . 1 19 19 SER HA H 1 4.427 . . . . . . . . 457 S HA . 52044 1 122 . 1 . 1 19 19 SER HB2 H 1 3.847 . . . . . . . . 457 S HB2 . 52044 1 123 . 1 . 1 19 19 SER C C 13 174.790 . . . . . . . . 457 S C . 52044 1 124 . 1 . 1 19 19 SER CA C 13 58.417 . . . . . . . . 457 S CA . 52044 1 125 . 1 . 1 19 19 SER CB C 13 63.682 . . . . . . . . 457 S CB . 52044 1 126 . 1 . 1 19 19 SER N N 15 117.386 . . . . . . . . 457 S N . 52044 1 127 . 1 . 1 20 20 ILE H H 1 8.222 . . . . . . . . 458 I HN . 52044 1 128 . 1 . 1 20 20 ILE HA H 1 4.129 . . . . . . . . 458 I HA . 52044 1 129 . 1 . 1 20 20 ILE HB H 1 1.854 . . . . . . . . 458 I HB . 52044 1 130 . 1 . 1 20 20 ILE C C 13 176.552 . . . . . . . . 458 I C . 52044 1 131 . 1 . 1 20 20 ILE CA C 13 61.588 . . . . . . . . 458 I CA . 52044 1 132 . 1 . 1 20 20 ILE CB C 13 38.632 . . . . . . . . 458 I CB . 52044 1 133 . 1 . 1 20 20 ILE N N 15 122.740 . . . . . . . . 458 I N . 52044 1 134 . 1 . 1 21 21 GLU H H 1 8.450 . . . . . . . . 459 E HN . 52044 1 135 . 1 . 1 21 21 GLU HA H 1 4.197 . . . . . . . . 459 E HA . 52044 1 136 . 1 . 1 21 21 GLU HB2 H 1 1.989 . . . . . . . . 459 E HB1 . 52044 1 137 . 1 . 1 21 21 GLU HB3 H 1 1.895 . . . . . . . . 459 E HB2 . 52044 1 138 . 1 . 1 21 21 GLU C C 13 176.621 . . . . . . . . 459 E C . 52044 1 139 . 1 . 1 21 21 GLU CA C 13 56.766 . . . . . . . . 459 E CA . 52044 1 140 . 1 . 1 21 21 GLU CB C 13 30.113 . . . . . . . . 459 E CB . 52044 1 141 . 1 . 1 21 21 GLU N N 15 124.297 . . . . . . . . 459 E N . 52044 1 142 . 1 . 1 22 22 LYS H H 1 8.324 . . . . . . . . 460 K HN . 52044 1 143 . 1 . 1 22 22 LYS HA H 1 4.227 . . . . . . . . 460 K HA . 52044 1 144 . 1 . 1 22 22 LYS HB2 H 1 1.791 . . . . . . . . 460 K HB1 . 52044 1 145 . 1 . 1 22 22 LYS HB3 H 1 1.724 . . . . . . . . 460 K HB2 . 52044 1 146 . 1 . 1 22 22 LYS C C 13 176.512 . . . . . . . . 460 K C . 52044 1 147 . 1 . 1 22 22 LYS CA C 13 56.561 . . . . . . . . 460 K CA . 52044 1 148 . 1 . 1 22 22 LYS CB C 13 32.968 . . . . . . . . 460 K CB . 52044 1 149 . 1 . 1 22 22 LYS N N 15 122.343 . . . . . . . . 460 K N . 52044 1 150 . 1 . 1 23 23 ASN H H 1 8.475 . . . . . . . . 461 N HN . 52044 1 151 . 1 . 1 23 23 ASN HA H 1 4.630 . . . . . . . . 461 N HA . 52044 1 152 . 1 . 1 23 23 ASN HB2 H 1 2.825 . . . . . . . . 461 N HB1 . 52044 1 153 . 1 . 1 23 23 ASN HB3 H 1 2.743 . . . . . . . . 461 N HB2 . 52044 1 154 . 1 . 1 23 23 ASN C C 13 175.478 . . . . . . . . 461 N C . 52044 1 155 . 1 . 1 23 23 ASN CA C 13 53.430 . . . . . . . . 461 N CA . 52044 1 156 . 1 . 1 23 23 ASN CB C 13 38.715 . . . . . . . . 461 N CB . 52044 1 157 . 1 . 1 23 23 ASN N N 15 119.390 . . . . . . . . 461 N N . 52044 1 158 . 1 . 1 24 24 LYS H H 1 8.296 . . . . . . . . 462 K HN . 52044 1 159 . 1 . 1 24 24 LYS HA H 1 4.231 . . . . . . . . 462 K HA . 52044 1 160 . 1 . 1 24 24 LYS HB2 H 1 1.820 . . . . . . . . 462 K HB1 . 52044 1 161 . 1 . 1 24 24 LYS HB3 H 1 1.735 . . . . . . . . 462 K HB2 . 52044 1 162 . 1 . 1 24 24 LYS C C 13 176.380 . . . . . . . . 462 K C . 52044 1 163 . 1 . 1 24 24 LYS CA C 13 56.786 . . . . . . . . 462 K CA . 52044 1 164 . 1 . 1 24 24 LYS CB C 13 32.848 . . . . . . . . 462 K CB . 52044 1 165 . 1 . 1 24 24 LYS N N 15 122.008 . . . . . . . . 462 K N . 52044 1 166 . 1 . 1 25 25 ASP H H 1 8.399 . . . . . . . . 463 D HN . 52044 1 167 . 1 . 1 25 25 ASP HA H 1 4.546 . . . . . . . . 463 D HA . 52044 1 168 . 1 . 1 25 25 ASP HB2 H 1 2.698 . . . . . . . . 463 D HB1 . 52044 1 169 . 1 . 1 25 25 ASP HB3 H 1 2.603 . . . . . . . . 463 D HB2 . 52044 1 170 . 1 . 1 25 25 ASP C C 13 176.278 . . . . . . . . 463 D C . 52044 1 171 . 1 . 1 25 25 ASP CA C 13 54.574 . . . . . . . . 463 D CA . 52044 1 172 . 1 . 1 25 25 ASP CB C 13 41.086 . . . . . . . . 463 D CB . 52044 1 173 . 1 . 1 25 25 ASP N N 15 120.937 . . . . . . . . 463 D N . 52044 1 174 . 1 . 1 26 26 LYS H H 1 8.246 . . . . . . . . 464 K HN . 52044 1 175 . 1 . 1 26 26 LYS HA H 1 4.336 . . . . . . . . 464 K HA . 52044 1 176 . 1 . 1 26 26 LYS HB2 H 1 1.863 . . . . . . . . 464 K HB1 . 52044 1 177 . 1 . 1 26 26 LYS HB3 H 1 1.744 . . . . . . . . 464 K HB2 . 52044 1 178 . 1 . 1 26 26 LYS C C 13 176.742 . . . . . . . . 464 K C . 52044 1 179 . 1 . 1 26 26 LYS CA C 13 56.343 . . . . . . . . 464 K CA . 52044 1 180 . 1 . 1 26 26 LYS CB C 13 32.760 . . . . . . . . 464 K CB . 52044 1 181 . 1 . 1 26 26 LYS N N 15 121.469 . . . . . . . . 464 K N . 52044 1 182 . 1 . 1 27 27 THR H H 1 8.253 . . . . . . . . 465 T HN . 52044 1 183 . 1 . 1 27 27 THR HA H 1 4.278 . . . . . . . . 465 T HA . 52044 1 184 . 1 . 1 27 27 THR HB H 1 4.188 . . . . . . . . 465 T HB . 52044 1 185 . 1 . 1 27 27 THR C C 13 174.152 . . . . . . . . 465 T C . 52044 1 186 . 1 . 1 27 27 THR CA C 13 62.056 . . . . . . . . 465 T CA . 52044 1 187 . 1 . 1 27 27 THR CB C 13 69.833 . . . . . . . . 465 T CB . 52044 1 188 . 1 . 1 27 27 THR N N 15 114.994 . . . . . . . . 465 T N . 52044 1 189 . 1 . 1 28 28 ASP H H 1 8.398 . . . . . . . . 466 D HN . 52044 1 190 . 1 . 1 28 28 ASP HA H 1 4.603 . . . . . . . . 466 D HA . 52044 1 191 . 1 . 1 28 28 ASP HB2 H 1 2.664 . . . . . . . . 466 D HB1 . 52044 1 192 . 1 . 1 28 28 ASP HB3 H 1 2.549 . . . . . . . . 466 D HB2 . 52044 1 193 . 1 . 1 28 28 ASP C C 13 175.657 . . . . . . . . 466 D C . 52044 1 194 . 1 . 1 28 28 ASP CA C 13 54.147 . . . . . . . . 466 D CA . 52044 1 195 . 1 . 1 28 28 ASP CB C 13 40.994 . . . . . . . . 466 D CB . 52044 1 196 . 1 . 1 28 28 ASP N N 15 122.724 . . . . . . . . 466 D N . 52044 1 197 . 1 . 1 29 29 LEU H H 1 8.141 . . . . . . . . 467 L HN . 52044 1 198 . 1 . 1 29 29 LEU C C 13 175.166 . . . . . . . . 467 L C . 52044 1 199 . 1 . 1 29 29 LEU CA C 13 53.033 . . . . . . . . 467 L CA . 52044 1 200 . 1 . 1 29 29 LEU CB C 13 41.713 . . . . . . . . 467 L CB . 52044 1 201 . 1 . 1 29 29 LEU N N 15 123.431 . . . . . . . . 467 L N . 52044 1 202 . 1 . 1 30 30 PRO HA H 1 4.362 . . . . . . . . 468 P HA . 52044 1 203 . 1 . 1 30 30 PRO HB2 H 1 2.207 . . . . . . . . 468 P HB1 . 52044 1 204 . 1 . 1 30 30 PRO HB3 H 1 1.834 . . . . . . . . 468 P HB2 . 52044 1 205 . 1 . 1 30 30 PRO C C 13 176.843 . . . . . . . . 468 P C . 52044 1 206 . 1 . 1 30 30 PRO CA C 13 63.032 . . . . . . . . 468 P CA . 52044 1 207 . 1 . 1 30 30 PRO CB C 13 31.976 . . . . . . . . 468 P CB . 52044 1 208 . 1 . 1 31 31 GLN H H 1 8.568 . . . . . . . . 469 Q HN . 52044 1 209 . 1 . 1 31 31 GLN HA H 1 4.284 . . . . . . . . 469 Q HA . 52044 1 210 . 1 . 1 31 31 GLN HB2 H 1 2.060 . . . . . . . . 469 Q HB1 . 52044 1 211 . 1 . 1 31 31 GLN HB3 H 1 1.932 . . . . . . . . 469 Q HB2 . 52044 1 212 . 1 . 1 31 31 GLN C C 13 175.948 . . . . . . . . 469 Q C . 52044 1 213 . 1 . 1 31 31 GLN CA C 13 55.764 . . . . . . . . 469 Q CA . 52044 1 214 . 1 . 1 31 31 GLN CB C 13 29.705 . . . . . . . . 469 Q CB . 52044 1 215 . 1 . 1 31 31 GLN N N 15 120.613 . . . . . . . . 469 Q N . 52044 1 216 . 1 . 1 32 32 SER H H 1 8.359 . . . . . . . . 470 S HN . 52044 1 217 . 1 . 1 32 32 SER C C 13 174.130 . . . . . . . . 470 S C . 52044 1 218 . 1 . 1 32 32 SER CA C 13 58.212 . . . . . . . . 470 S CA . 52044 1 219 . 1 . 1 32 32 SER N N 15 116.964 . . . . . . . . 470 S N . 52044 1 220 . 1 . 1 33 33 VAL H H 1 8.257 . . . . . . . . 471 V HN . 52044 1 221 . 1 . 1 33 33 VAL HA H 1 4.171 . . . . . . . . 471 V HA . 52044 1 222 . 1 . 1 33 33 VAL HB H 1 1.983 . . . . . . . . 471 V HB . 52044 1 223 . 1 . 1 33 33 VAL C C 13 175.303 . . . . . . . . 471 V C . 52044 1 224 . 1 . 1 33 33 VAL CA C 13 62.318 . . . . . . . . 471 V CA . 52044 1 225 . 1 . 1 33 33 VAL CB C 13 32.975 . . . . . . . . 471 V CB . 52044 1 226 . 1 . 1 33 33 VAL N N 15 122.260 . . . . . . . . 471 V N . 52044 1 227 . 1 . 1 34 34 VAL H H 1 8.131 . . . . . . . . 472 V HN . 52044 1 228 . 1 . 1 34 34 VAL HA H 1 4.571 . . . . . . . . 472 V HA . 52044 1 229 . 1 . 1 34 34 VAL HB H 1 1.955 . . . . . . . . 472 V HB . 52044 1 230 . 1 . 1 34 34 VAL C C 13 175.529 . . . . . . . . 472 V C . 52044 1 231 . 1 . 1 34 34 VAL CA C 13 61.191 . . . . . . . . 472 V CA . 52044 1 232 . 1 . 1 34 34 VAL CB C 13 33.500 . . . . . . . . 472 V CB . 52044 1 233 . 1 . 1 34 34 VAL N N 15 122.774 . . . . . . . . 472 V N . 52044 1 234 . 1 . 1 35 35 TYR H H 1 8.688 . . . . . . . . 473 Y HN . 52044 1 235 . 1 . 1 35 35 TYR C C 13 173.743 . . . . . . . . 473 Y C . 52044 1 236 . 1 . 1 35 35 TYR CA C 13 56.955 . . . . . . . . 473 Y CA . 52044 1 237 . 1 . 1 35 35 TYR CB C 13 40.016 . . . . . . . . 473 Y CB . 52044 1 238 . 1 . 1 35 35 TYR N N 15 123.699 . . . . . . . . 473 Y N . 52044 1 239 . 1 . 1 36 36 GLN H H 1 8.349 . . . . . . . . 474 Q HN . 52044 1 240 . 1 . 1 36 36 GLN C C 13 175.693 . . . . . . . . 474 Q C . 52044 1 241 . 1 . 1 36 36 GLN CA C 13 54.749 . . . . . . . . 474 Q CA . 52044 1 242 . 1 . 1 36 36 GLN N N 15 121.493 . . . . . . . . 474 Q N . 52044 1 243 . 1 . 1 37 37 ASN H H 1 8.556 . . . . . . . . 475 N HN . 52044 1 244 . 1 . 1 37 37 ASN C C 13 176.322 . . . . . . . . 475 N C . 52044 1 245 . 1 . 1 37 37 ASN CA C 13 52.077 . . . . . . . . 475 N CA . 52044 1 246 . 1 . 1 37 37 ASN CB C 13 38.614 . . . . . . . . 475 N CB . 52044 1 247 . 1 . 1 37 37 ASN N N 15 122.318 . . . . . . . . 475 N N . 52044 1 248 . 1 . 1 38 38 GLU H H 1 8.879 . . . . . . . . 476 E HN . 52044 1 249 . 1 . 1 38 38 GLU CA C 13 58.331 . . . . . . . . 476 E CA . 52044 1 250 . 1 . 1 38 38 GLU CB C 13 29.430 . . . . . . . . 476 E CB . 52044 1 251 . 1 . 1 38 38 GLU N N 15 119.827 . . . . . . . . 476 E N . 52044 1 252 . 1 . 1 39 39 GLU HA H 1 4.227 . . . . . . . . 477 E HA . 52044 1 253 . 1 . 1 39 39 GLU HB2 H 1 2.098 . . . . . . . . 477 E HB1 . 52044 1 254 . 1 . 1 39 39 GLU HB3 H 1 1.943 . . . . . . . . 477 E HB2 . 52044 1 255 . 1 . 1 39 39 GLU C C 13 176.800 . . . . . . . . 477 E C . 52044 1 256 . 1 . 1 39 39 GLU CA C 13 56.520 . . . . . . . . 477 E CA . 52044 1 257 . 1 . 1 39 39 GLU CB C 13 29.881 . . . . . . . . 477 E CB . 52044 1 258 . 1 . 1 40 40 GLY H H 1 8.150 . . . . . . . . 478 G HN . 52044 1 259 . 1 . 1 40 40 GLY HA2 H 1 3.940 . . . . . . . . 478 G HA1 . 52044 1 260 . 1 . 1 40 40 GLY HA3 H 1 3.552 . . . . . . . . 478 G HA2 . 52044 1 261 . 1 . 1 40 40 GLY C C 13 173.984 . . . . . . . . 478 G C . 52044 1 262 . 1 . 1 40 40 GLY CA C 13 45.288 . . . . . . . . 478 G CA . 52044 1 263 . 1 . 1 40 40 GLY N N 15 108.437 . . . . . . . . 478 G N . 52044 1 264 . 1 . 1 41 41 ARG H H 1 7.711 . . . . . . . . 479 R HN . 52044 1 265 . 1 . 1 41 41 ARG C C 13 175.387 . . . . . . . . 479 R C . 52044 1 266 . 1 . 1 41 41 ARG CA C 13 55.502 . . . . . . . . 479 R CA . 52044 1 267 . 1 . 1 41 41 ARG CB C 13 31.005 . . . . . . . . 479 R CB . 52044 1 268 . 1 . 1 41 41 ARG N N 15 120.715 . . . . . . . . 479 R N . 52044 1 269 . 1 . 1 42 42 TRP H H 1 8.438 . . . . . . . . 480 W HN . 52044 1 270 . 1 . 1 42 42 TRP C C 13 176.280 . . . . . . . . 480 W C . 52044 1 271 . 1 . 1 42 42 TRP CA C 13 57.051 . . . . . . . . 480 W CA . 52044 1 272 . 1 . 1 42 42 TRP CB C 13 29.063 . . . . . . . . 480 W CB . 52044 1 273 . 1 . 1 42 42 TRP N N 15 123.033 . . . . . . . . 480 W N . 52044 1 274 . 1 . 1 43 43 VAL C C 13 175.174 . . . . . . . . 481 V C . 52044 1 275 . 1 . 1 43 43 VAL CA C 13 61.226 . . . . . . . . 481 V CA . 52044 1 276 . 1 . 1 43 43 VAL CB C 13 34.142 . . . . . . . . 481 V CB . 52044 1 277 . 1 . 1 44 44 THR H H 1 8.119 . . . . . . . . 482 T HN . 52044 1 278 . 1 . 1 44 44 THR HA H 1 4.540 . . . . . . . . 482 T HA . 52044 1 279 . 1 . 1 44 44 THR HB H 1 4.144 . . . . . . . . 482 T HB . 52044 1 280 . 1 . 1 44 44 THR C C 13 174.336 . . . . . . . . 482 T C . 52044 1 281 . 1 . 1 44 44 THR CA C 13 61.713 . . . . . . . . 482 T CA . 52044 1 282 . 1 . 1 44 44 THR CB C 13 70.063 . . . . . . . . 482 T CB . 52044 1 283 . 1 . 1 44 44 THR N N 15 115.143 . . . . . . . . 482 T N . 52044 1 284 . 1 . 1 45 45 ASP H H 1 8.547 . . . . . . . . 483 D HN . 52044 1 285 . 1 . 1 45 45 ASP HA H 1 4.697 . . . . . . . . 483 D HA . 52044 1 286 . 1 . 1 45 45 ASP HB2 H 1 2.825 . . . . . . . . 483 D HB1 . 52044 1 287 . 1 . 1 45 45 ASP HB3 H 1 2.626 . . . . . . . . 483 D HB2 . 52044 1 288 . 1 . 1 45 45 ASP C C 13 176.253 . . . . . . . . 483 D C . 52044 1 289 . 1 . 1 45 45 ASP CA C 13 54.157 . . . . . . . . 483 D CA . 52044 1 290 . 1 . 1 45 45 ASP CB C 13 41.516 . . . . . . . . 483 D CB . 52044 1 291 . 1 . 1 45 45 ASP N N 15 123.680 . . . . . . . . 483 D N . 52044 1 292 . 1 . 1 46 46 LEU H H 1 8.356 . . . . . . . . 484 L HN . 52044 1 293 . 1 . 1 46 46 LEU HA H 1 4.267 . . . . . . . . 484 L HA . 52044 1 294 . 1 . 1 46 46 LEU HB2 H 1 1.615 . . . . . . . . 484 L HB1 . 52044 1 295 . 1 . 1 46 46 LEU HB3 H 1 1.549 . . . . . . . . 484 L HB2 . 52044 1 296 . 1 . 1 46 46 LEU C C 13 177.828 . . . . . . . . 484 L C . 52044 1 297 . 1 . 1 46 46 LEU CA C 13 56.054 . . . . . . . . 484 L CA . 52044 1 298 . 1 . 1 46 46 LEU CB C 13 41.941 . . . . . . . . 484 L CB . 52044 1 299 . 1 . 1 46 46 LEU N N 15 123.585 . . . . . . . . 484 L N . 52044 1 300 . 1 . 1 47 47 ALA H H 1 8.350 . . . . . . . . 485 A HN . 52044 1 301 . 1 . 1 47 47 ALA HA H 1 4.187 . . . . . . . . 485 A HA . 52044 1 302 . 1 . 1 47 47 ALA HB1 H 1 1.289 . . . . . . . . 485 A HB# . 52044 1 303 . 1 . 1 47 47 ALA HB2 H 1 1.289 . . . . . . . . 485 A HB# . 52044 1 304 . 1 . 1 47 47 ALA HB3 H 1 1.289 . . . . . . . . 485 A HB# . 52044 1 305 . 1 . 1 47 47 ALA C C 13 178.032 . . . . . . . . 485 A C . 52044 1 306 . 1 . 1 47 47 ALA CA C 13 53.215 . . . . . . . . 485 A CA . 52044 1 307 . 1 . 1 47 47 ALA CB C 13 18.846 . . . . . . . . 485 A CB . 52044 1 308 . 1 . 1 47 47 ALA N N 15 123.465 . . . . . . . . 485 A N . 52044 1 309 . 1 . 1 48 48 TYR H H 1 7.935 . . . . . . . . 486 Y HN . 52044 1 310 . 1 . 1 48 48 TYR HA H 1 4.291 . . . . . . . . 486 Y HA . 52044 1 311 . 1 . 1 48 48 TYR HB2 H 1 2.869 . . . . . . . . 486 Y HB1 . 52044 1 312 . 1 . 1 48 48 TYR HB3 H 1 2.743 . . . . . . . . 486 Y HB2 . 52044 1 313 . 1 . 1 48 48 TYR C C 13 176.066 . . . . . . . . 486 Y C . 52044 1 314 . 1 . 1 48 48 TYR CA C 13 58.984 . . . . . . . . 486 Y CA . 52044 1 315 . 1 . 1 48 48 TYR CB C 13 38.785 . . . . . . . . 486 Y CB . 52044 1 316 . 1 . 1 48 48 TYR N N 15 118.861 . . . . . . . . 486 Y N . 52044 1 317 . 1 . 1 49 49 TYR H H 1 7.990 . . . . . . . . 487 Y HN . 52044 1 318 . 1 . 1 49 49 TYR HA H 1 4.398 . . . . . . . . 487 Y HA . 52044 1 319 . 1 . 1 49 49 TYR HB2 H 1 3.047 . . . . . . . . 487 Y HB1 . 52044 1 320 . 1 . 1 49 49 TYR HB3 H 1 2.887 . . . . . . . . 487 Y HB2 . 52044 1 321 . 1 . 1 49 49 TYR C C 13 176.275 . . . . . . . . 487 Y C . 52044 1 322 . 1 . 1 49 49 TYR CA C 13 58.880 . . . . . . . . 487 Y CA . 52044 1 323 . 1 . 1 49 49 TYR CB C 13 38.731 . . . . . . . . 487 Y CB . 52044 1 324 . 1 . 1 49 49 TYR N N 15 119.972 . . . . . . . . 487 Y N . 52044 1 325 . 1 . 1 50 50 THR H H 1 8.062 . . . . . . . . 488 T HN . 52044 1 326 . 1 . 1 50 50 THR HA H 1 4.213 . . . . . . . . 488 T HA . 52044 1 327 . 1 . 1 50 50 THR HB H 1 4.171 . . . . . . . . 488 T HB . 52044 1 328 . 1 . 1 50 50 THR C C 13 174.722 . . . . . . . . 488 T C . 52044 1 329 . 1 . 1 50 50 THR CA C 13 62.502 . . . . . . . . 488 T CA . 52044 1 330 . 1 . 1 50 50 THR CB C 13 69.788 . . . . . . . . 488 T CB . 52044 1 331 . 1 . 1 50 50 THR N N 15 114.843 . . . . . . . . 488 T N . 52044 1 332 . 1 . 1 51 51 SER H H 1 8.100 . . . . . . . . 489 S HN . 52044 1 333 . 1 . 1 51 51 SER HA H 1 4.333 . . . . . . . . 489 S HA . 52044 1 334 . 1 . 1 51 51 SER HB2 H 1 3.778 . . . . . . . . 489 S HB1 . 52044 1 335 . 1 . 1 51 51 SER C C 13 174.602 . . . . . . . . 489 S C . 52044 1 336 . 1 . 1 51 51 SER CA C 13 58.852 . . . . . . . . 489 S CA . 52044 1 337 . 1 . 1 51 51 SER CB C 13 63.578 . . . . . . . . 489 S CB . 52044 1 338 . 1 . 1 51 51 SER N N 15 117.434 . . . . . . . . 489 S N . 52044 1 339 . 1 . 1 52 52 PHE H H 1 8.170 . . . . . . . . 490 F HN . 52044 1 340 . 1 . 1 52 52 PHE HA H 1 4.444 . . . . . . . . 490 F HA . 52044 1 341 . 1 . 1 52 52 PHE HB2 H 1 3.017 . . . . . . . . 490 F HB1 . 52044 1 342 . 1 . 1 52 52 PHE HB3 H 1 2.924 . . . . . . . . 490 F HB2 . 52044 1 343 . 1 . 1 52 52 PHE C C 13 175.763 . . . . . . . . 490 F C . 52044 1 344 . 1 . 1 52 52 PHE CA C 13 58.596 . . . . . . . . 490 F CA . 52044 1 345 . 1 . 1 52 52 PHE CB C 13 39.380 . . . . . . . . 490 F CB . 52044 1 346 . 1 . 1 52 52 PHE N N 15 122.048 . . . . . . . . 490 F N . 52044 1 347 . 1 . 1 53 53 ASN H H 1 8.257 . . . . . . . . 491 N HN . 52044 1 348 . 1 . 1 53 53 ASN HA H 1 4.602 . . . . . . . . 491 N HA . 52044 1 349 . 1 . 1 53 53 ASN HB2 H 1 2.743 . . . . . . . . 491 N HB1 . 52044 1 350 . 1 . 1 53 53 ASN HB3 H 1 2.626 . . . . . . . . 491 N HB2 . 52044 1 351 . 1 . 1 53 53 ASN C C 13 175.279 . . . . . . . . 491 N C . 52044 1 352 . 1 . 1 53 53 ASN CA C 13 53.293 . . . . . . . . 491 N CA . 52044 1 353 . 1 . 1 53 53 ASN CB C 13 38.780 . . . . . . . . 491 N CB . 52044 1 354 . 1 . 1 53 53 ASN N N 15 119.850 . . . . . . . . 491 N N . 52044 1 355 . 1 . 1 54 54 SER H H 1 8.164 . . . . . . . . 492 S HN . 52044 1 356 . 1 . 1 54 54 SER HA H 1 4.309 . . . . . . . . 492 S HA . 52044 1 357 . 1 . 1 54 54 SER HB2 H 1 3.904 . . . . . . . . 492 S HB1 . 52044 1 358 . 1 . 1 54 54 SER HB3 H 1 3.832 . . . . . . . . 492 S HB2 . 52044 1 359 . 1 . 1 54 54 SER C C 13 174.866 . . . . . . . . 492 S C . 52044 1 360 . 1 . 1 54 54 SER CA C 13 58.949 . . . . . . . . 492 S CA . 52044 1 361 . 1 . 1 54 54 SER CB C 13 63.685 . . . . . . . . 492 S CB . 52044 1 362 . 1 . 1 54 54 SER N N 15 116.353 . . . . . . . . 492 S N . 52044 1 363 . 1 . 1 55 55 LYS H H 1 8.265 . . . . . . . . 493 K HN . 52044 1 364 . 1 . 1 55 55 LYS HA H 1 4.250 . . . . . . . . 493 K HA . 52044 1 365 . 1 . 1 55 55 LYS HB2 H 1 1.822 . . . . . . . . 493 K HB1 . 52044 1 366 . 1 . 1 55 55 LYS HB3 H 1 1.716 . . . . . . . . 493 K HB2 . 52044 1 367 . 1 . 1 55 55 LYS C C 13 176.709 . . . . . . . . 493 K C . 52044 1 368 . 1 . 1 55 55 LYS CA C 13 56.613 . . . . . . . . 493 K CA . 52044 1 369 . 1 . 1 55 55 LYS CB C 13 32.541 . . . . . . . . 493 K CB . 52044 1 370 . 1 . 1 55 55 LYS N N 15 122.510 . . . . . . . . 493 K N . 52044 1 371 . 1 . 1 56 56 GLN H H 1 8.201 . . . . . . . . 494 Q HN . 52044 1 372 . 1 . 1 56 56 GLN HA H 1 4.205 . . . . . . . . 494 Q HA . 52044 1 373 . 1 . 1 56 56 GLN HB2 H 1 2.009 . . . . . . . . 494 Q HB1 . 52044 1 374 . 1 . 1 56 56 GLN HB3 H 1 1.901 . . . . . . . . 494 Q HB2 . 52044 1 375 . 1 . 1 56 56 GLN C C 13 175.615 . . . . . . . . 494 Q C . 52044 1 376 . 1 . 1 56 56 GLN CA C 13 56.049 . . . . . . . . 494 Q CA . 52044 1 377 . 1 . 1 56 56 GLN CB C 13 29.396 . . . . . . . . 494 Q CB . 52044 1 378 . 1 . 1 56 56 GLN N N 15 120.254 . . . . . . . . 494 Q N . 52044 1 379 . 1 . 1 57 57 ASN H H 1 8.425 . . . . . . . . 495 N HN . 52044 1 380 . 1 . 1 57 57 ASN HA H 1 4.642 . . . . . . . . 495 N HA . 52044 1 381 . 1 . 1 57 57 ASN HB2 H 1 2.808 . . . . . . . . 495 N HB1 . 52044 1 382 . 1 . 1 57 57 ASN HB3 H 1 2.686 . . . . . . . . 495 N HB2 . 52044 1 383 . 1 . 1 57 57 ASN C C 13 175.050 . . . . . . . . 495 N C . 52044 1 384 . 1 . 1 57 57 ASN CA C 13 53.192 . . . . . . . . 495 N CA . 52044 1 385 . 1 . 1 57 57 ASN CB C 13 38.610 . . . . . . . . 495 N CB . 52044 1 386 . 1 . 1 57 57 ASN N N 15 119.608 . . . . . . . . 495 N N . 52044 1 387 . 1 . 1 58 58 LEU H H 1 8.257 . . . . . . . . 496 L HN . 52044 1 388 . 1 . 1 58 58 LEU HA H 1 4.282 . . . . . . . . 496 L HA . 52044 1 389 . 1 . 1 58 58 LEU HB2 H 1 1.599 . . . . . . . . 496 L HB1 . 52044 1 390 . 1 . 1 58 58 LEU HB3 H 1 1.539 . . . . . . . . 496 L HB2 . 52044 1 391 . 1 . 1 58 58 LEU C C 13 177.054 . . . . . . . . 496 L C . 52044 1 392 . 1 . 1 58 58 LEU CA C 13 55.252 . . . . . . . . 496 L CA . 52044 1 393 . 1 . 1 58 58 LEU CB C 13 42.231 . . . . . . . . 496 L CB . 52044 1 394 . 1 . 1 58 58 LEU N N 15 122.508 . . . . . . . . 496 L N . 52044 1 395 . 1 . 1 59 59 ASN H H 1 8.471 . . . . . . . . 497 N HN . 52044 1 396 . 1 . 1 59 59 ASN HA H 1 4.673 . . . . . . . . 497 N HA . 52044 1 397 . 1 . 1 59 59 ASN HB2 H 1 2.804 . . . . . . . . 497 N HB1 . 52044 1 398 . 1 . 1 59 59 ASN HB3 H 1 2.700 . . . . . . . . 497 N HB2 . 52044 1 399 . 1 . 1 59 59 ASN C C 13 175.102 . . . . . . . . 497 N C . 52044 1 400 . 1 . 1 59 59 ASN CA C 13 53.310 . . . . . . . . 497 N CA . 52044 1 401 . 1 . 1 59 59 ASN CB C 13 38.631 . . . . . . . . 497 N CB . 52044 1 402 . 1 . 1 59 59 ASN N N 15 119.444 . . . . . . . . 497 N N . 52044 1 403 . 1 . 1 60 60 VAL H H 1 8.047 . . . . . . . . 498 V HN . 52044 1 404 . 1 . 1 60 60 VAL HA H 1 4.124 . . . . . . . . 498 V HA . 52044 1 405 . 1 . 1 60 60 VAL HB H 1 2.067 . . . . . . . . 498 V HB . 52044 1 406 . 1 . 1 60 60 VAL C C 13 176.058 . . . . . . . . 498 V C . 52044 1 407 . 1 . 1 60 60 VAL CA C 13 62.194 . . . . . . . . 498 V CA . 52044 1 408 . 1 . 1 60 60 VAL CB C 13 32.858 . . . . . . . . 498 V CB . 52044 1 409 . 1 . 1 60 60 VAL N N 15 120.117 . . . . . . . . 498 V N . 52044 1 410 . 1 . 1 61 61 SER H H 1 8.484 . . . . . . . . 499 S HN . 52044 1 411 . 1 . 1 61 61 SER HA H 1 4.455 . . . . . . . . 499 S HA . 52044 1 412 . 1 . 1 61 61 SER HB2 H 1 3.828 . . . . . . . . 499 S HB2 . 52044 1 413 . 1 . 1 61 61 SER C C 13 174.583 . . . . . . . . 499 S C . 52044 1 414 . 1 . 1 61 61 SER CA C 13 58.154 . . . . . . . . 499 S CA . 52044 1 415 . 1 . 1 61 61 SER CB C 13 63.765 . . . . . . . . 499 S CB . 52044 1 416 . 1 . 1 61 61 SER N N 15 119.630 . . . . . . . . 499 S N . 52044 1 417 . 1 . 1 62 62 LEU H H 1 8.422 . . . . . . . . 500 L HN . 52044 1 418 . 1 . 1 62 62 LEU HA H 1 4.359 . . . . . . . . 500 L HA . 52044 1 419 . 1 . 1 62 62 LEU HB2 H 1 1.631 . . . . . . . . 500 L HB1 . 52044 1 420 . 1 . 1 62 62 LEU HB3 H 1 1.575 . . . . . . . . 500 L HB2 . 52044 1 421 . 1 . 1 62 62 LEU C C 13 177.546 . . . . . . . . 500 L C . 52044 1 422 . 1 . 1 62 62 LEU CA C 13 55.331 . . . . . . . . 500 L CA . 52044 1 423 . 1 . 1 62 62 LEU CB C 13 42.181 . . . . . . . . 500 L CB . 52044 1 424 . 1 . 1 62 62 LEU N N 15 124.774 . . . . . . . . 500 L N . 52044 1 425 . 1 . 1 63 63 SER H H 1 8.269 . . . . . . . . 501 S HN . 52044 1 426 . 1 . 1 63 63 SER HA H 1 4.390 . . . . . . . . 501 S HA . 52044 1 427 . 1 . 1 63 63 SER HB2 H 1 3.877 . . . . . . . . 501 S HB1 . 52044 1 428 . 1 . 1 63 63 SER HB3 H 1 3.795 . . . . . . . . 501 S HB2 . 52044 1 429 . 1 . 1 63 63 SER C C 13 174.541 . . . . . . . . 501 S C . 52044 1 430 . 1 . 1 63 63 SER CA C 13 58.435 . . . . . . . . 501 S CA . 52044 1 431 . 1 . 1 63 63 SER CB C 13 63.785 . . . . . . . . 501 S CB . 52044 1 432 . 1 . 1 63 63 SER N N 15 115.956 . . . . . . . . 501 S N . 52044 1 433 . 1 . 1 64 64 ASP H H 1 8.376 . . . . . . . . 502 D HN . 52044 1 434 . 1 . 1 64 64 ASP HA H 1 4.556 . . . . . . . . 502 D HA . 52044 1 435 . 1 . 1 64 64 ASP HB2 H 1 2.666 . . . . . . . . 502 D HB1 . 52044 1 436 . 1 . 1 64 64 ASP HB3 H 1 2.612 . . . . . . . . 502 D HB2 . 52044 1 437 . 1 . 1 64 64 ASP C C 13 176.564 . . . . . . . . 502 D C . 52044 1 438 . 1 . 1 64 64 ASP CA C 13 54.811 . . . . . . . . 502 D CA . 52044 1 439 . 1 . 1 64 64 ASP CB C 13 40.959 . . . . . . . . 502 D CB . 52044 1 440 . 1 . 1 64 64 ASP N N 15 122.606 . . . . . . . . 502 D N . 52044 1 441 . 1 . 1 65 65 GLU H H 1 8.339 . . . . . . . . 503 E HN . 52044 1 442 . 1 . 1 65 65 GLU HA H 1 4.140 . . . . . . . . 503 E HA . 52044 1 443 . 1 . 1 65 65 GLU HB2 H 1 2.001 . . . . . . . . 503 E HB1 . 52044 1 444 . 1 . 1 65 65 GLU HB3 H 1 1.902 . . . . . . . . 503 E HB2 . 52044 1 445 . 1 . 1 65 65 GLU C C 13 176.693 . . . . . . . . 503 E C . 52044 1 446 . 1 . 1 65 65 GLU CA C 13 57.063 . . . . . . . . 503 E CA . 52044 1 447 . 1 . 1 65 65 GLU CB C 13 29.943 . . . . . . . . 503 E CB . 52044 1 448 . 1 . 1 65 65 GLU N N 15 120.519 . . . . . . . . 503 E N . 52044 1 449 . 1 . 1 66 66 MET H H 1 8.312 . . . . . . . . 504 M HN . 52044 1 450 . 1 . 1 66 66 MET HA H 1 4.419 . . . . . . . . 504 M HA . 52044 1 451 . 1 . 1 66 66 MET HB2 H 1 2.054 . . . . . . . . 504 M HB1 . 52044 1 452 . 1 . 1 66 66 MET HB3 H 1 1.993 . . . . . . . . 504 M HB2 . 52044 1 453 . 1 . 1 66 66 MET C C 13 176.008 . . . . . . . . 504 M C . 52044 1 454 . 1 . 1 66 66 MET CA C 13 55.462 . . . . . . . . 504 M CA . 52044 1 455 . 1 . 1 66 66 MET CB C 13 32.457 . . . . . . . . 504 M CB . 52044 1 456 . 1 . 1 66 66 MET N N 15 120.165 . . . . . . . . 504 M N . 52044 1 457 . 1 . 1 67 67 ASN H H 1 8.318 . . . . . . . . 505 N HN . 52044 1 458 . 1 . 1 67 67 ASN HA H 1 4.667 . . . . . . . . 505 N HA . 52044 1 459 . 1 . 1 67 67 ASN HB2 H 1 2.813 . . . . . . . . 505 N HB1 . 52044 1 460 . 1 . 1 67 67 ASN HB3 H 1 2.740 . . . . . . . . 505 N HB2 . 52044 1 461 . 1 . 1 67 67 ASN C C 13 175.460 . . . . . . . . 505 N C . 52044 1 462 . 1 . 1 67 67 ASN CA C 13 53.331 . . . . . . . . 505 N CA . 52044 1 463 . 1 . 1 67 67 ASN CB C 13 39.107 . . . . . . . . 505 N CB . 52044 1 464 . 1 . 1 67 67 ASN N N 15 120.031 . . . . . . . . 505 N N . 52044 1 465 . 1 . 1 68 68 GLU H H 1 8.538 . . . . . . . . 506 E HN . 52044 1 466 . 1 . 1 68 68 GLU HA H 1 4.164 . . . . . . . . 506 E HA . 52044 1 467 . 1 . 1 68 68 GLU HB2 H 1 1.961 . . . . . . . . 506 E HB1 . 52044 1 468 . 1 . 1 68 68 GLU HB3 H 1 1.868 . . . . . . . . 506 E HB2 . 52044 1 469 . 1 . 1 68 68 GLU C C 13 176.266 . . . . . . . . 506 E C . 52044 1 470 . 1 . 1 68 68 GLU CA C 13 57.018 . . . . . . . . 506 E CA . 52044 1 471 . 1 . 1 68 68 GLU CB C 13 30.166 . . . . . . . . 506 E CB . 52044 1 472 . 1 . 1 68 68 GLU N N 15 122.004 . . . . . . . . 506 E N . 52044 1 473 . 1 . 1 69 69 ASP H H 1 8.372 . . . . . . . . 507 D HN . 52044 1 474 . 1 . 1 69 69 ASP HA H 1 4.503 . . . . . . . . 507 D HA . 52044 1 475 . 1 . 1 69 69 ASP HB2 H 1 2.611 . . . . . . . . 507 D HB1 . 52044 1 476 . 1 . 1 69 69 ASP HB3 H 1 2.529 . . . . . . . . 507 D HB2 . 52044 1 477 . 1 . 1 69 69 ASP C C 13 176.284 . . . . . . . . 507 D C . 52044 1 478 . 1 . 1 69 69 ASP CA C 13 54.534 . . . . . . . . 507 D CA . 52044 1 479 . 1 . 1 69 69 ASP CB C 13 40.851 . . . . . . . . 507 D CB . 52044 1 480 . 1 . 1 69 69 ASP N N 15 120.814 . . . . . . . . 507 D N . 52044 1 481 . 1 . 1 70 70 PHE H H 1 8.122 . . . . . . . . 508 F HN . 52044 1 482 . 1 . 1 70 70 PHE HA H 1 4.512 . . . . . . . . 508 F HA . 52044 1 483 . 1 . 1 70 70 PHE HB2 H 1 3.109 . . . . . . . . 508 F HB1 . 52044 1 484 . 1 . 1 70 70 PHE HB3 H 1 3.045 . . . . . . . . 508 F HB2 . 52044 1 485 . 1 . 1 70 70 PHE C C 13 175.931 . . . . . . . . 508 F C . 52044 1 486 . 1 . 1 70 70 PHE CA C 13 58.141 . . . . . . . . 508 F CA . 52044 1 487 . 1 . 1 70 70 PHE CB C 13 39.099 . . . . . . . . 508 F CB . 52044 1 488 . 1 . 1 70 70 PHE N N 15 120.846 . . . . . . . . 508 F N . 52044 1 489 . 1 . 1 71 71 ARG H H 1 8.096 . . . . . . . . 509 R HN . 52044 1 490 . 1 . 1 71 71 ARG HA H 1 4.237 . . . . . . . . 509 R HA . 52044 1 491 . 1 . 1 71 71 ARG HB2 H 1 1.756 . . . . . . . . 509 R HB1 . 52044 1 492 . 1 . 1 71 71 ARG HB3 H 1 1.671 . . . . . . . . 509 R HB2 . 52044 1 493 . 1 . 1 71 71 ARG C C 13 176.215 . . . . . . . . 509 R C . 52044 1 494 . 1 . 1 71 71 ARG CA C 13 56.028 . . . . . . . . 509 R CA . 52044 1 495 . 1 . 1 71 71 ARG CB C 13 30.753 . . . . . . . . 509 R CB . 52044 1 496 . 1 . 1 71 71 ARG N N 15 122.676 . . . . . . . . 509 R N . 52044 1 497 . 1 . 1 72 72 SER H H 1 8.379 . . . . . . . . 510 S HN . 52044 1 498 . 1 . 1 72 72 SER HA H 1 4.326 . . . . . . . . 510 S HA . 52044 1 499 . 1 . 1 72 72 SER HB2 H 1 3.886 . . . . . . . . 510 S HB1 . 52044 1 500 . 1 . 1 72 72 SER HB3 H 1 3.841 . . . . . . . . 510 S HB2 . 52044 1 501 . 1 . 1 72 72 SER C C 13 175.255 . . . . . . . . 510 S C . 52044 1 502 . 1 . 1 72 72 SER CA C 13 58.692 . . . . . . . . 510 S CA . 52044 1 503 . 1 . 1 72 72 SER CB C 13 63.744 . . . . . . . . 510 S CB . 52044 1 504 . 1 . 1 72 72 SER N N 15 117.051 . . . . . . . . 510 S N . 52044 1 505 . 1 . 1 73 73 GLY H H 1 8.543 . . . . . . . . 511 G HN . 52044 1 506 . 1 . 1 73 73 GLY HA2 H 1 3.996 . . . . . . . . 511 G HA1 . 52044 1 507 . 1 . 1 73 73 GLY C C 13 174.508 . . . . . . . . 511 G C . 52044 1 508 . 1 . 1 73 73 GLY CA C 13 45.443 . . . . . . . . 511 G CA . 52044 1 509 . 1 . 1 73 73 GLY N N 15 111.417 . . . . . . . . 511 G N . 52044 1 510 . 1 . 1 74 74 SER H H 1 8.259 . . . . . . . . 512 S HN . 52044 1 511 . 1 . 1 74 74 SER HA H 1 4.383 . . . . . . . . 512 S HA . 52044 1 512 . 1 . 1 74 74 SER HB2 H 1 3.864 . . . . . . . . 512 S HB1 . 52044 1 513 . 1 . 1 74 74 SER HB3 H 1 3.799 . . . . . . . . 512 S HB2 . 52044 1 514 . 1 . 1 74 74 SER C C 13 174.762 . . . . . . . . 512 S C . 52044 1 515 . 1 . 1 74 74 SER CA C 13 58.495 . . . . . . . . 512 S CA . 52044 1 516 . 1 . 1 74 74 SER CB C 13 63.852 . . . . . . . . 512 S CB . 52044 1 517 . 1 . 1 74 74 SER N N 15 115.812 . . . . . . . . 512 S N . 52044 1 518 . 1 . 1 75 75 GLU H H 1 8.597 . . . . . . . . 513 E HN . 52044 1 519 . 1 . 1 75 75 GLU HA H 1 4.195 . . . . . . . . 513 E HA . 52044 1 520 . 1 . 1 75 75 GLU HB2 H 1 1.953 . . . . . . . . 513 E HB1 . 52044 1 521 . 1 . 1 75 75 GLU HB3 H 1 1.865 . . . . . . . . 513 E HB2 . 52044 1 522 . 1 . 1 75 75 GLU C C 13 176.322 . . . . . . . . 513 E C . 52044 1 523 . 1 . 1 75 75 GLU CA C 13 56.993 . . . . . . . . 513 E CA . 52044 1 524 . 1 . 1 75 75 GLU CB C 13 29.842 . . . . . . . . 513 E CB . 52044 1 525 . 1 . 1 75 75 GLU N N 15 122.924 . . . . . . . . 513 E N . 52044 1 526 . 1 . 1 76 76 ALA H H 1 8.189 . . . . . . . . 514 A HN . 52044 1 527 . 1 . 1 76 76 ALA HA H 1 4.190 . . . . . . . . 514 A HA . 52044 1 528 . 1 . 1 76 76 ALA HB1 H 1 1.248 . . . . . . . . 514 A HB# . 52044 1 529 . 1 . 1 76 76 ALA HB2 H 1 1.248 . . . . . . . . 514 A HB# . 52044 1 530 . 1 . 1 76 76 ALA HB3 H 1 1.248 . . . . . . . . 514 A HB# . 52044 1 531 . 1 . 1 76 76 ALA C C 13 177.600 . . . . . . . . 514 A C . 52044 1 532 . 1 . 1 76 76 ALA CA C 13 52.666 . . . . . . . . 514 A CA . 52044 1 533 . 1 . 1 76 76 ALA CB C 13 19.055 . . . . . . . . 514 A CB . 52044 1 534 . 1 . 1 76 76 ALA N N 15 124.010 . . . . . . . . 514 A N . 52044 1 535 . 1 . 1 77 77 PHE H H 1 8.041 . . . . . . . . 515 F HN . 52044 1 536 . 1 . 1 77 77 PHE HA H 1 4.532 . . . . . . . . 515 F HA . 52044 1 537 . 1 . 1 77 77 PHE HB2 H 1 3.124 . . . . . . . . 515 F HB1 . 52044 1 538 . 1 . 1 77 77 PHE HB3 H 1 2.971 . . . . . . . . 515 F HB2 . 52044 1 539 . 1 . 1 77 77 PHE C C 13 175.638 . . . . . . . . 515 F C . 52044 1 540 . 1 . 1 77 77 PHE CA C 13 57.778 . . . . . . . . 515 F CA . 52044 1 541 . 1 . 1 77 77 PHE CB C 13 39.516 . . . . . . . . 515 F CB . 52044 1 542 . 1 . 1 77 77 PHE N N 15 118.976 . . . . . . . . 515 F N . 52044 1 543 . 1 . 1 78 78 ASP H H 1 8.262 . . . . . . . . 516 D HN . 52044 1 544 . 1 . 1 78 78 ASP HA H 1 4.520 . . . . . . . . 516 D HA . 52044 1 545 . 1 . 1 78 78 ASP HB2 H 1 2.623 . . . . . . . . 516 D HB1 . 52044 1 546 . 1 . 1 78 78 ASP HB3 H 1 2.541 . . . . . . . . 516 D HB2 . 52044 1 547 . 1 . 1 78 78 ASP C C 13 175.985 . . . . . . . . 516 D C . 52044 1 548 . 1 . 1 78 78 ASP CA C 13 54.450 . . . . . . . . 516 D CA . 52044 1 549 . 1 . 1 78 78 ASP CB C 13 40.944 . . . . . . . . 516 D CB . 52044 1 550 . 1 . 1 78 78 ASP N N 15 121.327 . . . . . . . . 516 D N . 52044 1 551 . 1 . 1 79 79 LEU H H 1 8.051 . . . . . . . . 517 L HN . 52044 1 552 . 1 . 1 79 79 LEU HA H 1 4.255 . . . . . . . . 517 L HA . 52044 1 553 . 1 . 1 79 79 LEU HB2 H 1 1.612 . . . . . . . . 517 L HB1 . 52044 1 554 . 1 . 1 79 79 LEU HB3 H 1 1.549 . . . . . . . . 517 L HB2 . 52044 1 555 . 1 . 1 79 79 LEU C C 13 177.403 . . . . . . . . 517 L C . 52044 1 556 . 1 . 1 79 79 LEU CA C 13 55.510 . . . . . . . . 517 L CA . 52044 1 557 . 1 . 1 79 79 LEU CB C 13 42.214 . . . . . . . . 517 L CB . 52044 1 558 . 1 . 1 79 79 LEU N N 15 122.169 . . . . . . . . 517 L N . 52044 1 559 . 1 . 1 80 80 ILE H H 1 8.052 . . . . . . . . 518 I HN . 52044 1 560 . 1 . 1 80 80 ILE HA H 1 4.058 . . . . . . . . 518 I HA . 52044 1 561 . 1 . 1 80 80 ILE HB H 1 1.826 . . . . . . . . 518 I HB . 52044 1 562 . 1 . 1 80 80 ILE C C 13 176.198 . . . . . . . . 518 I C . 52044 1 563 . 1 . 1 80 80 ILE CA C 13 61.234 . . . . . . . . 518 I CA . 52044 1 564 . 1 . 1 80 80 ILE CB C 13 38.416 . . . . . . . . 518 I CB . 52044 1 565 . 1 . 1 80 80 ILE N N 15 121.990 . . . . . . . . 518 I N . 52044 1 566 . 1 . 1 81 81 ALA H H 1 8.356 . . . . . . . . 519 A HN . 52044 1 567 . 1 . 1 81 81 ALA HA H 1 4.247 . . . . . . . . 519 A HA . 52044 1 568 . 1 . 1 81 81 ALA HB1 H 1 1.339 . . . . . . . . 519 A HB# . 52044 1 569 . 1 . 1 81 81 ALA HB2 H 1 1.339 . . . . . . . . 519 A HB# . 52044 1 570 . 1 . 1 81 81 ALA HB3 H 1 1.339 . . . . . . . . 519 A HB# . 52044 1 571 . 1 . 1 81 81 ALA C C 13 177.856 . . . . . . . . 519 A C . 52044 1 572 . 1 . 1 81 81 ALA CA C 13 52.642 . . . . . . . . 519 A CA . 52044 1 573 . 1 . 1 81 81 ALA CB C 13 19.069 . . . . . . . . 519 A CB . 52044 1 574 . 1 . 1 81 81 ALA N N 15 128.118 . . . . . . . . 519 A N . 52044 1 575 . 1 . 1 82 82 GLN H H 1 8.380 . . . . . . . . 520 Q HN . 52044 1 576 . 1 . 1 82 82 GLN HA H 1 4.239 . . . . . . . . 520 Q HA . 52044 1 577 . 1 . 1 82 82 GLN HB2 H 1 2.067 . . . . . . . . 520 Q HB1 . 52044 1 578 . 1 . 1 82 82 GLN HB3 H 1 1.951 . . . . . . . . 520 Q HB2 . 52044 1 579 . 1 . 1 82 82 GLN C C 13 175.973 . . . . . . . . 520 Q C . 52044 1 580 . 1 . 1 82 82 GLN CA C 13 56.074 . . . . . . . . 520 Q CA . 52044 1 581 . 1 . 1 82 82 GLN CB C 13 29.642 . . . . . . . . 520 Q CB . 52044 1 582 . 1 . 1 82 82 GLN N N 15 120.138 . . . . . . . . 520 Q N . 52044 1 583 . 1 . 1 83 83 ASP H H 1 8.431 . . . . . . . . 521 D HN . 52044 1 584 . 1 . 1 83 83 ASP HA H 1 4.549 . . . . . . . . 521 D HA . 52044 1 585 . 1 . 1 83 83 ASP HB2 H 1 2.702 . . . . . . . . 521 D HB1 . 52044 1 586 . 1 . 1 83 83 ASP HB3 H 1 2.634 . . . . . . . . 521 D HB2 . 52044 1 587 . 1 . 1 83 83 ASP C C 13 176.647 . . . . . . . . 521 D C . 52044 1 588 . 1 . 1 83 83 ASP CA C 13 54.676 . . . . . . . . 521 D CA . 52044 1 589 . 1 . 1 83 83 ASP CB C 13 41.052 . . . . . . . . 521 D CB . 52044 1 590 . 1 . 1 83 83 ASP N N 15 121.758 . . . . . . . . 521 D N . 52044 1 591 . 1 . 1 84 84 GLU H H 1 8.441 . . . . . . . . 522 E HN . 52044 1 592 . 1 . 1 84 84 GLU HA H 1 4.163 . . . . . . . . 522 E HA . 52044 1 593 . 1 . 1 84 84 GLU HB2 H 1 2.049 . . . . . . . . 522 E HB1 . 52044 1 594 . 1 . 1 84 84 GLU HB3 H 1 1.947 . . . . . . . . 522 E HB2 . 52044 1 595 . 1 . 1 84 84 GLU C C 13 177.047 . . . . . . . . 522 E C . 52044 1 596 . 1 . 1 84 84 GLU CA C 13 57.382 . . . . . . . . 522 E CA . 52044 1 597 . 1 . 1 84 84 GLU CB C 13 30.111 . . . . . . . . 522 E CB . 52044 1 598 . 1 . 1 84 84 GLU N N 15 121.919 . . . . . . . . 522 E N . 52044 1 599 . 1 . 1 85 85 GLU H H 1 8.406 . . . . . . . . 523 E HN . 52044 1 600 . 1 . 1 85 85 GLU HA H 1 4.147 . . . . . . . . 523 E HA . 52044 1 601 . 1 . 1 85 85 GLU HB2 H 1 1.964 . . . . . . . . 523 E HB2 . 52044 1 602 . 1 . 1 85 85 GLU C C 13 177.377 . . . . . . . . 523 E C . 52044 1 603 . 1 . 1 85 85 GLU CA C 13 57.511 . . . . . . . . 523 E CA . 52044 1 604 . 1 . 1 85 85 GLU CB C 13 29.924 . . . . . . . . 523 E CB . 52044 1 605 . 1 . 1 85 85 GLU N N 15 121.232 . . . . . . . . 523 E N . 52044 1 606 . 1 . 1 86 86 GLU H H 1 8.322 . . . . . . . . 524 E HN . 52044 1 607 . 1 . 1 86 86 GLU HA H 1 4.085 . . . . . . . . 524 E HA . 52044 1 608 . 1 . 1 86 86 GLU HB2 H 1 1.915 . . . . . . . . 524 E HB2 . 52044 1 609 . 1 . 1 86 86 GLU C C 13 177.020 . . . . . . . . 524 E C . 52044 1 610 . 1 . 1 86 86 GLU CA C 13 57.454 . . . . . . . . 524 E CA . 52044 1 611 . 1 . 1 86 86 GLU CB C 13 29.959 . . . . . . . . 524 E CB . 52044 1 612 . 1 . 1 86 86 GLU N N 15 121.030 . . . . . . . . 524 E N . 52044 1 613 . 1 . 1 87 87 PHE H H 1 8.221 . . . . . . . . 525 F HN . 52044 1 614 . 1 . 1 87 87 PHE HA H 1 4.470 . . . . . . . . 525 F HA . 52044 1 615 . 1 . 1 87 87 PHE HB2 H 1 3.108 . . . . . . . . 525 F HB1 . 52044 1 616 . 1 . 1 87 87 PHE HB3 H 1 3.038 . . . . . . . . 525 F HB2 . 52044 1 617 . 1 . 1 87 87 PHE C C 13 176.384 . . . . . . . . 525 F C . 52044 1 618 . 1 . 1 87 87 PHE CA C 13 58.840 . . . . . . . . 525 F CA . 52044 1 619 . 1 . 1 87 87 PHE CB C 13 39.302 . . . . . . . . 525 F CB . 52044 1 620 . 1 . 1 87 87 PHE N N 15 120.480 . . . . . . . . 525 F N . 52044 1 621 . 1 . 1 88 88 ASN H H 1 8.379 . . . . . . . . 526 N HN . 52044 1 622 . 1 . 1 88 88 ASN HA H 1 4.564 . . . . . . . . 526 N HA . 52044 1 623 . 1 . 1 88 88 ASN HB2 H 1 2.794 . . . . . . . . 526 N HB1 . 52044 1 624 . 1 . 1 88 88 ASN HB3 H 1 2.728 . . . . . . . . 526 N HB2 . 52044 1 625 . 1 . 1 88 88 ASN C C 13 175.878 . . . . . . . . 526 N C . 52044 1 626 . 1 . 1 88 88 ASN CA C 13 53.689 . . . . . . . . 526 N CA . 52044 1 627 . 1 . 1 88 88 ASN CB C 13 38.454 . . . . . . . . 526 N CB . 52044 1 628 . 1 . 1 88 88 ASN N N 15 119.838 . . . . . . . . 526 N N . 52044 1 629 . 1 . 1 89 89 LYS H H 1 8.149 . . . . . . . . 527 K HN . 52044 1 630 . 1 . 1 89 89 LYS HA H 1 4.119 . . . . . . . . 527 K HA . 52044 1 631 . 1 . 1 89 89 LYS HB2 H 1 1.809 . . . . . . . . 527 K HB1 . 52044 1 632 . 1 . 1 89 89 LYS HB3 H 1 1.773 . . . . . . . . 527 K HB2 . 52044 1 633 . 1 . 1 89 89 LYS C C 13 177.236 . . . . . . . . 527 K C . 52044 1 634 . 1 . 1 89 89 LYS CA C 13 57.481 . . . . . . . . 527 K CA . 52044 1 635 . 1 . 1 89 89 LYS CB C 13 32.749 . . . . . . . . 527 K CB . 52044 1 636 . 1 . 1 89 89 LYS N N 15 121.466 . . . . . . . . 527 K N . 52044 1 637 . 1 . 1 90 90 GLU H H 1 8.216 . . . . . . . . 528 E HN . 52044 1 638 . 1 . 1 90 90 GLU HA H 1 4.134 . . . . . . . . 528 E HA . 52044 1 639 . 1 . 1 90 90 GLU HB2 H 1 1.898 . . . . . . . . 528 E HB1 . 52044 1 640 . 1 . 1 90 90 GLU HB3 H 1 1.851 . . . . . . . . 528 E HB2 . 52044 1 641 . 1 . 1 90 90 GLU C C 13 176.565 . . . . . . . . 528 E C . 52044 1 642 . 1 . 1 90 90 GLU CA C 13 56.934 . . . . . . . . 528 E CA . 52044 1 643 . 1 . 1 90 90 GLU CB C 13 29.812 . . . . . . . . 528 E CB . 52044 1 644 . 1 . 1 90 90 GLU N N 15 119.569 . . . . . . . . 528 E N . 52044 1 645 . 1 . 1 91 91 HIS H H 1 8.180 . . . . . . . . 529 H HN . 52044 1 646 . 1 . 1 91 91 HIS HA H 1 4.532 . . . . . . . . 529 H HA . 52044 1 647 . 1 . 1 91 91 HIS HB2 H 1 3.120 . . . . . . . . 529 H HB1 . 52044 1 648 . 1 . 1 91 91 HIS HB3 H 1 2.924 . . . . . . . . 529 H HB2 . 52044 1 649 . 1 . 1 91 91 HIS C C 13 174.249 . . . . . . . . 529 H C . 52044 1 650 . 1 . 1 91 91 HIS CA C 13 55.517 . . . . . . . . 529 H CA . 52044 1 651 . 1 . 1 91 91 HIS CB C 13 29.007 . . . . . . . . 529 H CB . 52044 1 652 . 1 . 1 91 91 HIS N N 15 118.447 . . . . . . . . 529 H N . 52044 1 653 . 1 . 1 92 92 GLN H H 1 8.176 . . . . . . . . 530 Q HN . 52044 1 654 . 1 . 1 92 92 GLN HA H 1 4.220 . . . . . . . . 530 Q HA . 52044 1 655 . 1 . 1 92 92 GLN HB2 H 1 1.915 . . . . . . . . 530 Q HB1 . 52044 1 656 . 1 . 1 92 92 GLN HB3 H 1 1.859 . . . . . . . . 530 Q HB2 . 52044 1 657 . 1 . 1 92 92 GLN C C 13 175.345 . . . . . . . . 530 Q C . 52044 1 658 . 1 . 1 92 92 GLN CA C 13 55.858 . . . . . . . . 530 Q CA . 52044 1 659 . 1 . 1 92 92 GLN CB C 13 29.401 . . . . . . . . 530 Q CB . 52044 1 660 . 1 . 1 92 92 GLN N N 15 120.955 . . . . . . . . 530 Q N . 52044 1 661 . 1 . 1 93 93 PHE H H 1 8.401 . . . . . . . . 531 F HN . 52044 1 662 . 1 . 1 93 93 PHE HA H 1 4.623 . . . . . . . . 531 F HA . 52044 1 663 . 1 . 1 93 93 PHE HB2 H 1 3.094 . . . . . . . . 531 F HB1 . 52044 1 664 . 1 . 1 93 93 PHE HB3 H 1 2.973 . . . . . . . . 531 F HB2 . 52044 1 665 . 1 . 1 93 93 PHE C C 13 175.251 . . . . . . . . 531 F C . 52044 1 666 . 1 . 1 93 93 PHE CA C 13 57.599 . . . . . . . . 531 F CA . 52044 1 667 . 1 . 1 93 93 PHE CB C 13 39.414 . . . . . . . . 531 F CB . 52044 1 668 . 1 . 1 93 93 PHE N N 15 121.756 . . . . . . . . 531 F N . 52044 1 669 . 1 . 1 94 94 ILE H H 1 8.118 . . . . . . . . 532 I HN . 52044 1 670 . 1 . 1 94 94 ILE HA H 1 4.091 . . . . . . . . 532 I HA . 52044 1 671 . 1 . 1 94 94 ILE HB H 1 1.766 . . . . . . . . 532 I HB . 52044 1 672 . 1 . 1 94 94 ILE C C 13 174.995 . . . . . . . . 532 I C . 52044 1 673 . 1 . 1 94 94 ILE CA C 13 60.954 . . . . . . . . 532 I CA . 52044 1 674 . 1 . 1 94 94 ILE CB C 13 38.782 . . . . . . . . 532 I CB . 52044 1 675 . 1 . 1 94 94 ILE N N 15 124.155 . . . . . . . . 532 I N . 52044 1 676 . 1 . 1 95 95 GLN H H 1 8.000 . . . . . . . . 533 Q HN . 52044 1 677 . 1 . 1 95 95 GLN C C 13 180.392 . . . . . . . . 533 Q C . 52044 1 678 . 1 . 1 95 95 GLN CA C 13 57.422 . . . . . . . . 533 Q CA . 52044 1 679 . 1 . 1 95 95 GLN CB C 13 30.447 . . . . . . . . 533 Q CB . 52044 1 680 . 1 . 1 95 95 GLN N N 15 129.647 . . . . . . . . 533 Q N . 52044 1 stop_ save_